Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513582/Gau-30517.inp" -scrdir="/scratch/webmo-13362/513582/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30518. 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 5-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) Geom=Connectivity FREQ -------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=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=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; -------------------------------------------------- C11H14O3 perbenzoic acid and isobutene conformer 2 -------------------------------------------------- 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 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 6 B7 2 A6 3 D5 0 H 6 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 C 1 B12 2 A11 3 D10 0 O 13 B13 1 A12 2 D11 0 C 13 B14 14 A13 1 D12 0 C 15 B15 13 A14 14 D13 0 H 16 B16 15 A15 13 D14 0 C 16 B17 15 A16 13 D15 0 H 18 B18 16 A17 15 D16 0 C 18 B19 19 A18 16 D17 0 H 20 B20 18 A19 19 D18 0 C 20 B21 21 A20 18 D19 0 Cl 22 B22 20 A21 21 D20 0 C 15 B23 13 A22 14 D21 0 H 24 B24 15 A23 13 D22 0 O 13 B25 14 A24 15 D23 0 O 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 Variables: B1 1.50101 B2 1.37232 B3 1.08368 B4 1.08597 B5 1.5036 B6 1.09349 B7 1.09601 B8 1.09885 B9 1.09258 B10 1.09893 B11 1.09555 B12 5.15206 B13 1.2445 B14 1.5023 B15 1.3994 B16 1.08428 B17 1.39327 B18 1.08641 B19 1.39625 B20 1.08492 B21 1.39528 B22 1.76105 B23 1.40025 B24 1.08332 B25 1.29978 B26 2.89163 B27 1.00311 A1 121.3492 A2 121.31098 A3 121.29698 A4 121.65497 A5 112.35902 A6 110.78297 A7 109.83835 A8 111.88617 A9 110.03317 A10 110.51394 A11 52.99696 A12 78.57437 A13 121.07507 A14 118.81448 A15 118.69846 A16 119.83116 A17 120.0838 A18 119.4354 A19 121.00632 A20 120.00535 A21 119.22356 A22 120.89815 A23 120.10454 A24 123.71533 A25 47.93809 A26 118.30309 D1 -3.29264 D2 -173.52226 D3 173.53063 D4 5.76063 D5 127.23718 D6 -114.92119 D7 -6.87206 D8 113.96778 D9 -127.82357 D10 -86.01411 D11 -23.49527 D12 161.3347 D13 180. D14 0.04296 D15 -179.98576 D16 -179.98174 D17 -179.98958 D18 -0.00644 D19 -179.98661 D20 -0.01076 D21 0.01211 D22 -0.04923 D23 -179.94211 D24 -66.87776 D25 -35.82648 Add virtual bond connecting atoms O27 and O26 Dist= 3.44D+00. Add virtual bond connecting atoms H28 and O14 Dist= 3.23D+00. Add virtual bond connecting atoms O27 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0955 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3723 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.086 calculate D2E/DX2 analytically ! ! R9 R(3,27) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.2445 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.5023 calculate D2E/DX2 analytically ! ! R15 R(13,26) 1.2998 calculate D2E/DX2 analytically ! ! R16 R(14,28) 1.7077 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,24) 1.4002 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0843 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.3933 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0864 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3962 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3953 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.761 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.3914 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.0833 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.8202 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.0031 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.8862 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.0332 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.5139 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.6154 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.4424 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.2101 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3492 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.924 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 121.655 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.311 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.297 calculate D2E/DX2 analytically ! ! A12 A(2,3,27) 77.8465 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 116.7108 calculate D2E/DX2 analytically ! ! A14 A(4,3,27) 97.4384 calculate D2E/DX2 analytically ! ! A15 A(5,3,27) 103.3747 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 112.359 calculate D2E/DX2 analytically ! ! A17 A(2,6,8) 110.783 calculate D2E/DX2 analytically ! ! A18 A(2,6,9) 109.8383 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.4509 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.3489 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 106.8765 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 121.0751 calculate D2E/DX2 analytically ! ! A23 A(14,13,26) 123.7153 calculate D2E/DX2 analytically ! ! A24 A(15,13,26) 115.2096 calculate D2E/DX2 analytically ! ! A25 A(13,14,28) 87.4456 calculate D2E/DX2 analytically ! ! A26 A(13,15,16) 118.8145 calculate D2E/DX2 analytically ! ! A27 A(13,15,24) 120.8982 calculate D2E/DX2 analytically ! ! A28 A(16,15,24) 120.2874 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 118.6985 calculate D2E/DX2 analytically ! ! A30 A(15,16,18) 119.8312 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 121.4704 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 120.0838 calculate D2E/DX2 analytically ! ! A33 A(16,18,20) 120.4808 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 119.4354 calculate D2E/DX2 analytically ! ! A35 A(18,20,21) 121.0063 calculate D2E/DX2 analytically ! ! A36 A(18,20,22) 118.9883 calculate D2E/DX2 analytically ! ! A37 A(21,20,22) 120.0053 calculate D2E/DX2 analytically ! ! A38 A(20,22,23) 119.2236 calculate D2E/DX2 analytically ! ! A39 A(20,22,24) 121.4759 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 119.3005 calculate D2E/DX2 analytically ! ! A41 A(15,24,22) 118.9364 calculate D2E/DX2 analytically ! ! A42 A(15,24,25) 120.1045 calculate D2E/DX2 analytically ! ! A43 A(22,24,25) 120.959 calculate D2E/DX2 analytically ! ! A44 A(13,26,27) 104.6794 calculate D2E/DX2 analytically ! ! A45 A(3,27,26) 163.4487 calculate D2E/DX2 analytically ! ! A46 A(3,27,28) 93.0388 calculate D2E/DX2 analytically ! ! A47 A(26,27,28) 84.3814 calculate D2E/DX2 analytically ! ! A48 A(14,28,27) 139.7732 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -6.8721 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,6) 176.1607 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 113.9678 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -62.9995 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -127.8236 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 55.2091 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -3.2926 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -173.5223 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,27) 88.083 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,4) 173.5306 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,5) 3.301 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,27) -95.0938 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) -177.282 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -55.8055 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,9) 62.0362 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) 5.7606 calculate D2E/DX2 analytically ! ! D17 D(3,2,6,8) 127.2372 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,9) -114.9212 calculate D2E/DX2 analytically ! ! D19 D(2,3,27,26) 170.7677 calculate D2E/DX2 analytically ! ! D20 D(2,3,27,28) 90.2959 calculate D2E/DX2 analytically ! ! D21 D(4,3,27,26) -68.7022 calculate D2E/DX2 analytically ! ! D22 D(4,3,27,28) -149.1739 calculate D2E/DX2 analytically ! ! D23 D(5,3,27,26) 51.0984 calculate D2E/DX2 analytically ! ! D24 D(5,3,27,28) -29.3734 calculate D2E/DX2 analytically ! ! D25 D(15,13,14,28) -179.9172 calculate D2E/DX2 analytically ! ! D26 D(26,13,14,28) 0.1407 calculate D2E/DX2 analytically ! ! D27 D(14,13,15,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(14,13,15,24) 0.0121 calculate D2E/DX2 analytically ! ! D29 D(26,13,15,16) -0.0532 calculate D2E/DX2 analytically ! ! D30 D(26,13,15,24) 179.9589 calculate D2E/DX2 analytically ! ! D31 D(14,13,26,27) 0.1283 calculate D2E/DX2 analytically ! ! D32 D(15,13,26,27) -179.8169 calculate D2E/DX2 analytically ! ! D33 D(13,14,28,27) -0.8791 calculate D2E/DX2 analytically ! ! D34 D(13,15,16,17) 0.043 calculate D2E/DX2 analytically ! ! D35 D(13,15,16,18) -179.9858 calculate D2E/DX2 analytically ! ! D36 D(24,15,16,17) -179.9691 calculate D2E/DX2 analytically ! ! D37 D(24,15,16,18) 0.0022 calculate D2E/DX2 analytically ! ! D38 D(13,15,24,22) 179.9773 calculate D2E/DX2 analytically ! ! D39 D(13,15,24,25) -0.0492 calculate D2E/DX2 analytically ! ! D40 D(16,15,24,22) -0.0104 calculate D2E/DX2 analytically ! ! D41 D(16,15,24,25) 179.9631 calculate D2E/DX2 analytically ! ! D42 D(15,16,18,19) -179.9817 calculate D2E/DX2 analytically ! ! D43 D(15,16,18,20) 0.0077 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) -0.0113 calculate D2E/DX2 analytically ! ! D45 D(17,16,18,20) 179.9782 calculate D2E/DX2 analytically ! ! D46 D(16,18,20,21) -179.996 calculate D2E/DX2 analytically ! ! D47 D(16,18,20,22) -0.0092 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,21) -0.0064 calculate D2E/DX2 analytically ! ! D49 D(19,18,20,22) 179.9803 calculate D2E/DX2 analytically ! ! D50 D(18,20,22,23) -179.9976 calculate D2E/DX2 analytically ! ! D51 D(18,20,22,24) 0.0008 calculate D2E/DX2 analytically ! ! D52 D(21,20,22,23) -0.0108 calculate D2E/DX2 analytically ! ! D53 D(21,20,22,24) 179.9877 calculate D2E/DX2 analytically ! ! D54 D(20,22,24,15) 0.0089 calculate D2E/DX2 analytically ! ! D55 D(20,22,24,25) -179.9643 calculate D2E/DX2 analytically ! ! D56 D(23,22,24,15) -179.9926 calculate D2E/DX2 analytically ! ! D57 D(23,22,24,25) 0.0342 calculate D2E/DX2 analytically ! ! D58 D(13,26,27,3) -82.2053 calculate D2E/DX2 analytically ! ! D59 D(13,26,27,28) -0.487 calculate D2E/DX2 analytically ! ! D60 D(3,27,28,14) 164.4483 calculate D2E/DX2 analytically ! ! D61 D(26,27,28,14) 0.8458 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 148 maximum allowed number of steps= 168. Search for a saddle point of order 1. 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 1.501010 3 6 0 1.171980 0.000000 2.214964 4 1 0 2.133820 -0.053177 1.718569 5 1 0 1.174073 -0.104688 3.295870 6 6 0 -1.338746 -0.070927 2.181854 7 1 0 -1.254888 -0.018462 3.270861 8 1 0 -1.990241 0.743302 1.844489 9 1 0 -1.841638 -1.011809 1.918560 10 1 0 1.006547 0.121307 -0.407273 11 1 0 -0.419399 -0.943413 -0.376453 12 1 0 -0.629223 0.810501 -0.383919 13 6 0 0.285999 4.104499 3.100803 14 8 0 -0.259629 3.270227 3.845828 15 6 0 0.217119 5.574792 3.401487 16 6 0 0.847720 6.471395 2.531572 17 1 0 1.367272 6.077891 1.665035 18 6 0 0.797440 7.839512 2.790290 19 1 0 1.285308 8.539261 2.117516 20 6 0 0.122067 8.323785 3.912276 21 1 0 0.077488 9.387331 4.121884 22 6 0 -0.501548 7.416861 4.769828 23 17 0 -1.355180 8.020899 6.186774 24 6 0 -0.463885 6.046742 4.530286 25 1 0 -0.951523 5.350053 5.201418 26 8 0 0.944934 3.789584 2.025596 27 8 0 0.843038 1.974351 1.937197 28 1 0 0.317882 2.060904 2.787458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501010 0.000000 3 C 2.505914 1.372322 0.000000 4 H 2.740346 2.145542 1.083685 0.000000 5 H 3.500309 2.147308 1.085966 1.847065 0.000000 6 C 2.560812 1.503602 2.511946 3.503379 2.748896 7 H 3.503372 2.169668 2.646687 3.727488 2.430620 8 H 2.813485 2.152100 3.269464 4.202156 3.583082 9 H 2.845393 2.142367 3.192727 4.094294 3.437203 10 H 1.092576 2.160878 2.630249 2.412549 3.713813 11 H 1.098927 2.142612 3.184016 3.420609 4.090057 12 H 1.095549 2.146110 3.264267 3.577821 4.198844 13 C 5.152056 4.414526 4.291454 4.755132 4.306272 14 O 5.054917 4.032365 3.924743 4.615067 3.707830 15 C 6.534184 5.893832 5.779092 6.178996 5.760504 16 C 7.000460 6.607545 6.487245 6.699633 6.628388 17 H 6.448452 6.231941 6.105843 6.179034 6.396970 18 C 8.359400 7.984742 7.869512 8.076450 7.969176 19 H 8.891281 8.657429 8.540569 8.643444 8.724606 20 C 9.198163 8.666862 8.559707 8.890051 8.516210 21 H 10.252703 9.746639 9.641382 9.956286 9.590788 22 C 8.832477 8.120749 8.021089 8.488629 7.845633 23 Cl 10.219956 9.387637 9.300357 9.865530 8.987747 24 C 7.569793 6.778996 6.678313 7.201586 6.484349 25 H 7.522181 6.574305 6.484693 7.130532 6.156579 26 O 4.399646 3.940690 3.801100 4.034171 4.102616 27 O 2.891627 2.190670 2.020747 2.413460 2.505590 28 H 3.481135 2.450168 2.303163 2.984878 2.383555 6 7 8 9 10 6 C 0.000000 7 H 1.093491 0.000000 8 H 1.096006 1.776391 0.000000 9 H 1.098855 1.777563 1.762947 0.000000 10 H 3.498704 4.319988 3.799743 3.847805 0.000000 11 H 2.855059 3.854410 3.200802 2.700838 1.779859 12 H 2.804198 3.799481 2.612027 3.176818 1.775183 13 C 4.573668 4.404777 4.249381 5.665786 5.356453 14 O 3.885437 3.483763 3.658651 4.955093 5.441301 15 C 5.981836 5.785185 5.535339 7.058389 6.698533 16 C 6.906875 6.861907 6.429398 7.975385 6.998975 17 H 6.737774 6.827878 6.305786 7.786219 6.317078 18 C 8.216357 8.135770 7.682571 9.277420 8.356962 19 H 9.001397 9.000969 8.460541 10.051881 8.792850 20 C 8.694799 8.479417 8.136419 9.745991 9.312435 21 H 9.758488 9.537736 9.175035 10.801842 10.355462 22 C 7.966523 7.622235 7.437084 8.998225 9.072036 23 Cl 9.028694 8.552423 8.498362 10.002205 10.557592 24 C 6.611081 6.244881 6.137569 7.651304 7.851906 25 H 6.217293 5.713146 5.793968 7.214066 7.913989 26 O 4.488113 4.570681 4.234134 5.552460 4.402147 27 O 3.000533 3.186104 3.090558 4.015592 2.992832 28 H 2.766926 2.651613 2.820053 3.854877 3.800342 11 12 13 14 15 11 H 0.000000 12 H 1.766436 0.000000 13 C 6.170113 4.881735 0.000000 14 O 5.967239 4.906894 1.244500 0.000000 15 C 7.560752 6.143620 1.502304 2.394941 0.000000 16 C 8.064836 6.536603 2.498350 3.633313 1.399395 17 H 7.527188 5.994130 2.669243 3.909685 2.142715 18 C 9.415345 7.843339 3.782633 4.807277 2.416462 19 H 9.952236 8.346037 4.651085 5.756441 3.402600 20 C 10.225817 8.687414 4.299737 5.068387 2.797660 21 H 11.278572 9.714098 5.384645 6.132602 3.882515 22 C 9.817593 8.379821 3.791784 4.255218 2.404592 23 Cl 11.149462 9.782170 5.249274 5.408248 4.026585 24 C 8.540511 7.182963 2.525482 2.866921 1.400246 25 H 8.426358 7.204679 2.737782 2.577211 2.157772 26 O 5.480192 4.142302 1.299783 2.243646 2.368493 27 O 3.931929 2.984908 2.490341 2.556959 3.936889 28 H 4.424911 3.538100 2.067723 1.707667 3.568556 16 17 18 19 20 16 C 0.000000 17 H 1.084282 0.000000 18 C 1.393271 2.166614 0.000000 19 H 2.153833 2.503957 1.086412 0.000000 20 C 2.421624 3.412429 1.396246 2.149587 0.000000 21 H 3.409550 4.318801 2.164998 2.489085 1.084921 22 C 2.779248 3.863298 2.405114 3.389306 1.395278 23 Cl 4.540289 5.624335 4.025267 4.878497 2.728981 24 C 2.428063 3.400554 2.798669 3.885072 2.431090 25 H 3.409217 4.290986 3.881985 4.968391 3.414317 26 O 2.730856 2.354723 4.124127 4.762744 4.979523 27 O 4.536156 4.145833 5.927053 6.582261 6.688501 28 H 4.449566 4.300841 5.798473 6.584364 6.366101 21 22 23 24 25 21 H 0.000000 22 C 2.153570 0.000000 23 Cl 2.860672 1.761046 0.000000 24 C 3.408725 1.391411 2.726840 0.000000 25 H 4.303936 2.158806 2.875288 1.083321 0.000000 26 O 6.040004 4.772867 6.364743 3.654176 4.014655 27 O 7.766028 6.281133 7.710500 5.001652 5.027022 28 H 7.450840 5.769535 7.062296 4.419899 4.272832 26 27 28 26 O 0.000000 27 O 1.820239 0.000000 28 H 1.990468 1.003108 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.198587 0.670179 -0.943505 2 6 0 4.576377 -0.398552 -0.092801 3 6 0 4.368001 -0.210681 1.250535 4 1 0 4.693876 0.694227 1.749854 5 1 0 4.015040 -1.018244 1.885029 6 6 0 4.258435 -1.705150 -0.765508 7 1 0 3.765694 -2.411076 -0.091270 8 1 0 3.611123 -1.547141 -1.635708 9 1 0 5.183343 -2.168661 -1.135893 10 1 0 5.332608 1.603511 -0.391552 11 1 0 6.178938 0.335889 -1.310661 12 1 0 4.575618 0.873170 -1.821532 13 6 0 0.211960 0.168876 0.250615 14 8 0 0.619006 -0.998042 0.396891 15 6 0 -1.251331 0.464300 0.082031 16 6 0 -1.656791 1.793954 -0.079001 17 1 0 -0.901868 2.572258 -0.078016 18 6 0 -3.008625 2.092056 -0.236749 19 1 0 -3.327931 3.122858 -0.362369 20 6 0 -3.963406 1.073286 -0.235284 21 1 0 -5.018223 1.295720 -0.357504 22 6 0 -3.542940 -0.247279 -0.073672 23 17 0 -4.741934 -1.537120 -0.070934 24 6 0 -2.198181 -0.567278 0.085224 25 1 0 -1.880953 -1.595629 0.209508 26 8 0 0.992519 1.207977 0.229804 27 8 0 2.667899 0.530819 0.448508 28 1 0 2.197698 -0.354139 0.493065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3227853 0.1813218 0.1659688 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1018.9310761445 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 4.55D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1112.74990819 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 255 NBasis= 255 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 255 NOA= 60 NOB= 60 NVA= 195 NVB= 195 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=545712011. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 81 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 3.23D-01 1.93D-01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 1.00D-01 6.29D-02. 81 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 4.46D-04 4.48D-03. 81 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 1.05D-06 1.24D-04. 81 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.27D-09 4.15D-06. 70 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 1.32D-12 1.19D-07. 11 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 1.26D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 486 with 87 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54384 -19.20783 -19.16455 -19.12200 -10.30024 Alpha occ. eigenvalues -- -10.25188 -10.25156 -10.22728 -10.20637 -10.20578 Alpha occ. eigenvalues -- -10.20558 -10.20272 -10.20220 -10.20061 -10.19569 Alpha occ. eigenvalues -- -9.46012 -7.22407 -7.21439 -7.21409 -1.07593 Alpha occ. eigenvalues -- -0.98668 -0.95542 -0.88746 -0.83760 -0.83326 Alpha occ. eigenvalues -- -0.76286 -0.73381 -0.71943 -0.71420 -0.63805 Alpha occ. eigenvalues -- -0.60429 -0.55955 -0.54427 -0.51376 -0.49995 Alpha occ. eigenvalues -- -0.48032 -0.47542 -0.46974 -0.46178 -0.44961 Alpha occ. eigenvalues -- -0.44168 -0.43036 -0.42895 -0.41905 -0.40823 Alpha occ. eigenvalues -- -0.39910 -0.39216 -0.38771 -0.37546 -0.37404 Alpha occ. eigenvalues -- -0.36543 -0.35239 -0.33025 -0.31922 -0.30901 Alpha occ. eigenvalues -- -0.27639 -0.26735 -0.25973 -0.25052 -0.24390 Alpha virt. eigenvalues -- -0.08590 -0.03849 -0.00832 -0.00013 0.03443 Alpha virt. eigenvalues -- 0.06819 0.07096 0.11664 0.11914 0.12404 Alpha virt. eigenvalues -- 0.13568 0.14400 0.15464 0.16136 0.16682 Alpha virt. eigenvalues -- 0.16827 0.17094 0.19001 0.19477 0.19635 Alpha virt. eigenvalues -- 0.20779 0.25957 0.26675 0.28203 0.29277 Alpha virt. eigenvalues -- 0.29967 0.30922 0.33964 0.35845 0.39504 Alpha virt. eigenvalues -- 0.40563 0.41786 0.44008 0.44858 0.48078 Alpha virt. eigenvalues -- 0.48675 0.49489 0.51547 0.52664 0.54004 Alpha virt. eigenvalues -- 0.54201 0.54636 0.55441 0.56237 0.56850 Alpha virt. eigenvalues -- 0.57579 0.59716 0.60120 0.60535 0.61446 Alpha virt. eigenvalues -- 0.63478 0.63695 0.65202 0.65769 0.67233 Alpha virt. eigenvalues -- 0.69488 0.69757 0.72476 0.73217 0.75284 Alpha virt. eigenvalues -- 0.76166 0.76455 0.77169 0.80378 0.81515 Alpha virt. eigenvalues -- 0.82169 0.82390 0.83365 0.84345 0.85319 Alpha virt. eigenvalues -- 0.86226 0.87219 0.87752 0.87845 0.88381 Alpha virt. eigenvalues -- 0.90943 0.91746 0.92244 0.92469 0.93015 Alpha virt. eigenvalues -- 0.94196 0.94506 0.95979 0.97040 0.98180 Alpha virt. eigenvalues -- 0.99592 1.00894 1.04276 1.06642 1.07928 Alpha virt. eigenvalues -- 1.09546 1.10701 1.12699 1.16584 1.17784 Alpha virt. eigenvalues -- 1.19691 1.23132 1.23700 1.24858 1.26051 Alpha virt. eigenvalues -- 1.26700 1.30203 1.31484 1.36171 1.37173 Alpha virt. eigenvalues -- 1.39918 1.41030 1.42932 1.44896 1.45173 Alpha virt. eigenvalues -- 1.47145 1.47768 1.48691 1.49021 1.53363 Alpha virt. eigenvalues -- 1.55305 1.65696 1.68640 1.70745 1.71512 Alpha virt. eigenvalues -- 1.72073 1.75537 1.77456 1.78116 1.79077 Alpha virt. eigenvalues -- 1.82878 1.85087 1.86251 1.86741 1.88287 Alpha virt. eigenvalues -- 1.89316 1.90911 1.92585 1.94033 1.96243 Alpha virt. eigenvalues -- 1.99191 2.00013 2.00529 2.02321 2.03809 Alpha virt. eigenvalues -- 2.05491 2.06451 2.08713 2.13565 2.14725 Alpha virt. eigenvalues -- 2.15184 2.16068 2.18318 2.20250 2.24787 Alpha virt. eigenvalues -- 2.27473 2.28454 2.29366 2.29472 2.33954 Alpha virt. eigenvalues -- 2.37620 2.39347 2.40018 2.42669 2.48157 Alpha virt. eigenvalues -- 2.51860 2.55619 2.56774 2.60038 2.60564 Alpha virt. eigenvalues -- 2.61174 2.65415 2.70625 2.72932 2.74914 Alpha virt. eigenvalues -- 2.75809 2.78929 2.80357 2.85971 2.86420 Alpha virt. eigenvalues -- 2.92924 2.97314 3.13132 3.17969 3.40186 Alpha virt. eigenvalues -- 3.77409 3.93660 4.05588 4.09664 4.10968 Alpha virt. eigenvalues -- 4.14016 4.24145 4.25122 4.26311 4.29593 Alpha virt. eigenvalues -- 4.34832 4.45170 4.51757 4.53128 4.70611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128281 0.387719 -0.049272 -0.009993 0.005580 -0.071279 2 C 0.387719 4.637661 0.581540 -0.025540 -0.032630 0.386014 3 C -0.049272 0.581540 5.086251 0.366657 0.364247 -0.053339 4 H -0.009993 -0.025540 0.366657 0.518565 -0.035632 0.005539 5 H 0.005580 -0.032630 0.364247 -0.035632 0.529736 -0.009578 6 C -0.071279 0.386014 -0.053339 0.005539 -0.009578 5.158449 7 H 0.004621 -0.027151 -0.004991 0.000014 0.005255 0.368962 8 H -0.002605 -0.029295 0.001602 -0.000153 0.000178 0.366457 9 H -0.001633 -0.031050 -0.000056 -0.000158 0.000119 0.357829 10 H 0.369557 -0.025564 -0.005235 0.005347 0.000018 0.004592 11 H 0.360715 -0.032335 -0.000214 0.000161 -0.000163 -0.001954 12 H 0.367419 -0.028275 0.001819 0.000132 -0.000145 -0.002484 13 C 0.000020 0.000070 -0.000003 -0.000000 0.000019 0.000011 14 O 0.000007 -0.000341 -0.000407 -0.000004 0.000268 -0.000181 15 C 0.000000 0.000013 0.000016 0.000000 0.000000 -0.000002 16 C -0.000000 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000001 -0.000001 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 23 Cl 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 O -0.000087 0.003547 0.005562 0.000009 -0.000034 -0.000058 27 O -0.000924 -0.005533 0.008724 -0.005020 -0.004099 -0.001886 28 H -0.000050 0.004053 0.007371 0.000586 -0.000273 0.001146 7 8 9 10 11 12 1 C 0.004621 -0.002605 -0.001633 0.369557 0.360715 0.367419 2 C -0.027151 -0.029295 -0.031050 -0.025564 -0.032335 -0.028275 3 C -0.004991 0.001602 -0.000056 -0.005235 -0.000214 0.001819 4 H 0.000014 -0.000153 -0.000158 0.005347 0.000161 0.000132 5 H 0.005255 0.000178 0.000119 0.000018 -0.000163 -0.000145 6 C 0.368962 0.366457 0.357829 0.004592 -0.001954 -0.002484 7 H 0.527814 -0.025717 -0.025238 -0.000163 -0.000037 -0.000054 8 H -0.025717 0.528794 -0.030140 -0.000048 -0.000208 0.003745 9 H -0.025238 -0.030140 0.558261 -0.000048 0.002941 -0.000330 10 H -0.000163 -0.000048 -0.000048 0.530415 -0.026805 -0.024396 11 H -0.000037 -0.000208 0.002941 -0.026805 0.564416 -0.030282 12 H -0.000054 0.003745 -0.000330 -0.024396 -0.030282 0.528358 13 C -0.000026 0.000039 0.000001 0.000000 0.000000 0.000011 14 O 0.000526 0.000268 0.000007 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 Cl -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000003 -0.000167 0.000002 -0.000011 0.000002 -0.000157 27 O -0.000565 0.000364 0.000366 0.000056 0.000542 0.000759 28 H 0.001275 -0.001027 0.000156 0.000015 -0.000001 -0.000243 13 14 15 16 17 18 1 C 0.000020 0.000007 0.000000 -0.000000 0.000000 0.000000 2 C 0.000070 -0.000341 0.000013 -0.000001 -0.000001 -0.000000 3 C -0.000003 -0.000407 0.000016 -0.000001 -0.000001 -0.000000 4 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 5 H 0.000019 0.000268 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000011 -0.000181 -0.000002 0.000000 0.000000 0.000000 7 H -0.000026 0.000526 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000039 0.000268 -0.000003 0.000000 0.000000 0.000000 9 H 0.000001 0.000007 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000011 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 C 4.394910 0.453991 0.315228 -0.039146 -0.011402 0.005687 14 O 0.453991 8.225767 -0.084048 0.004225 0.000233 -0.000072 15 C 0.315228 -0.084048 4.930981 0.510409 -0.035059 -0.015181 16 C -0.039146 0.004225 0.510409 5.019640 0.355178 0.489542 17 H -0.011402 0.000233 -0.035059 0.355178 0.546155 -0.043191 18 C 0.005687 -0.000072 -0.015181 0.489542 -0.043191 4.909725 19 H -0.000176 0.000000 0.003124 -0.036607 -0.004460 0.359748 20 C 0.000462 -0.000002 -0.032361 -0.034973 0.004386 0.524775 21 H 0.000007 0.000000 0.000445 0.004338 -0.000134 -0.038039 22 C 0.005495 0.000775 -0.014554 -0.037119 0.000305 -0.022368 23 Cl -0.000107 0.000000 0.003871 0.000554 0.000011 0.004461 24 C -0.033297 0.004264 0.478005 -0.085313 0.005860 -0.039545 25 H -0.008041 0.012388 -0.036197 0.005468 -0.000143 0.000145 26 O 0.319531 -0.093024 -0.087616 -0.000773 0.014042 0.000802 27 O 0.000615 -0.038014 0.000831 -0.000042 -0.000031 -0.000000 28 H -0.015007 0.087864 0.003141 -0.000049 -0.000004 0.000003 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -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 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C -0.000176 0.000462 0.000007 0.005495 -0.000107 -0.033297 14 O 0.000000 -0.000002 0.000000 0.000775 0.000000 0.004264 15 C 0.003124 -0.032361 0.000445 -0.014554 0.003871 0.478005 16 C -0.036607 -0.034973 0.004338 -0.037119 0.000554 -0.085313 17 H -0.004460 0.004386 -0.000134 0.000305 0.000011 0.005860 18 C 0.359748 0.524775 -0.038039 -0.022368 0.004461 -0.039545 19 H 0.579331 -0.042796 -0.005553 0.004430 -0.000157 0.000953 20 C -0.042796 4.917574 0.361818 0.526819 -0.066646 -0.044167 21 H -0.005553 0.361818 0.559529 -0.042361 -0.000332 0.004346 22 C 0.004430 0.526819 -0.042361 4.998821 0.236086 0.464728 23 Cl -0.000157 -0.066646 -0.000332 0.236086 16.913032 -0.065470 24 C 0.000953 -0.044167 0.004346 0.464728 -0.065470 5.105545 25 H 0.000017 0.004135 -0.000147 -0.045352 -0.000483 0.356899 26 O 0.000001 -0.000009 0.000000 -0.000051 0.000000 0.004907 27 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000023 28 H -0.000000 0.000000 0.000000 -0.000002 -0.000000 -0.000195 25 26 27 28 1 C -0.000000 -0.000087 -0.000924 -0.000050 2 C -0.000000 0.003547 -0.005533 0.004053 3 C -0.000000 0.005562 0.008724 0.007371 4 H 0.000000 0.000009 -0.005020 0.000586 5 H -0.000000 -0.000034 -0.004099 -0.000273 6 C 0.000000 -0.000058 -0.001886 0.001146 7 H -0.000000 -0.000003 -0.000565 0.001275 8 H 0.000000 -0.000167 0.000364 -0.001027 9 H -0.000000 0.000002 0.000366 0.000156 10 H -0.000000 -0.000011 0.000056 0.000015 11 H -0.000000 0.000002 0.000542 -0.000001 12 H 0.000000 -0.000157 0.000759 -0.000243 13 C -0.008041 0.319531 0.000615 -0.015007 14 O 0.012388 -0.093024 -0.038014 0.087864 15 C -0.036197 -0.087616 0.000831 0.003141 16 C 0.005468 -0.000773 -0.000042 -0.000049 17 H -0.000143 0.014042 -0.000031 -0.000004 18 C 0.000145 0.000802 -0.000000 0.000003 19 H 0.000017 0.000001 -0.000000 -0.000000 20 C 0.004135 -0.000009 0.000000 0.000000 21 H -0.000147 0.000000 0.000000 0.000000 22 C -0.045352 -0.000051 0.000000 -0.000002 23 Cl -0.000483 0.000000 -0.000000 -0.000000 24 C 0.356899 0.004907 0.000023 -0.000195 25 H 0.532681 0.000234 0.000005 -0.000078 26 O 0.000234 8.251884 0.018001 -0.013593 27 O 0.000005 0.018001 8.333281 0.122912 28 H -0.000078 -0.013593 0.122912 0.359484 Mulliken charges: 1 1 C -0.488076 2 C 0.237101 3 C -0.310270 4 H 0.179489 5 H 0.177133 6 C -0.508238 7 H 0.175477 8 H 0.187917 9 H 0.168972 10 H 0.172269 11 H 0.163222 12 H 0.184124 13 C 0.611108 14 O -0.574492 15 C 0.058955 16 C -0.155331 17 H 0.168255 18 C -0.136492 19 H 0.142145 20 C -0.119016 21 H 0.156083 22 C -0.075653 23 Cl -0.024820 24 C -0.157543 25 H 0.178470 26 O -0.422940 27 O -0.430365 28 H 0.442516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031538 2 C 0.237101 3 C 0.046352 6 C 0.024128 13 C 0.611108 14 O -0.574492 15 C 0.058955 16 C 0.012924 18 C 0.005653 20 C 0.037067 22 C -0.075653 23 Cl -0.024820 24 C 0.020927 26 O -0.422940 27 O 0.012151 APT charges: 1 1 C -1.247893 2 C -0.010288 3 C -0.919137 4 H 0.630449 5 H 0.271507 6 C -1.087015 7 H 0.176835 8 H 0.066122 9 H 0.929573 10 H 0.448326 11 H 0.943251 12 H 0.072821 13 C 0.071498 14 O -0.384478 15 C -0.664419 16 C -0.483995 17 H 0.367524 18 C -0.454579 19 H 0.764566 20 C -0.328696 21 H 0.965243 22 C -0.101159 23 Cl 0.132565 24 C -0.426979 25 H 0.336370 26 O -0.126642 27 O -0.297051 28 H 0.355680 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.216504 2 C -0.010288 3 C -0.017181 6 C 0.085515 13 C 0.071498 14 O -0.384478 15 C -0.664419 16 C -0.116471 18 C 0.309987 20 C 0.636547 22 C -0.101159 23 Cl 0.132565 24 C -0.090608 26 O -0.126642 27 O 0.058629 Electronic spatial extent (au): = 6200.4825 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6212 Y= 0.5562 Z= -0.6391 Tot= 4.6982 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9078 YY= -92.1631 ZZ= -93.2989 XY= -11.4667 XZ= -0.4590 YZ= -0.5669 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5488 YY= -6.7065 ZZ= -7.8423 XY= -11.4667 XZ= -0.4590 YZ= -0.5669 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.5213 YYY= 5.4347 ZZZ= 5.9213 XYY= -0.2083 XXY= 16.6716 XXZ= -8.7256 XZZ= 22.7713 YZZ= -4.2853 YYZ= -1.2066 XYZ= 4.3242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6450.9571 YYYY= -867.5086 ZZZZ= -267.4796 XXXY= -121.9461 XXXZ= -22.7730 YYYX= -1.8184 YYYZ= -5.0602 ZZZX= 11.3167 ZZZY= 1.1174 XXYY= -1249.8048 XXZZ= -1190.1549 YYZZ= -202.4818 XXYZ= 2.7271 YYXZ= 7.6057 ZZXY= 12.8485 N-N= 1.018931076144D+03 E-N=-4.652367511161D+03 KE= 1.105255087811D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 382.124 -38.818 257.196 11.187 -8.526 128.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018480 -0.000004419 -0.000009705 2 6 -0.000162660 0.000115656 -0.000043584 3 6 0.000128001 0.000181664 0.000077426 4 1 0.000006067 -0.000023814 -0.000008800 5 1 -0.000008074 0.000000518 -0.000008199 6 6 0.000024143 0.000004375 0.000024568 7 1 -0.000010821 0.000019263 -0.000022218 8 1 -0.000000268 -0.000006042 0.000013095 9 1 0.000014592 -0.000001905 -0.000008380 10 1 0.000018187 -0.000011535 -0.000003029 11 1 0.000001931 0.000009119 0.000006071 12 1 -0.000023617 -0.000012149 0.000009174 13 6 -0.003651963 -0.000695904 0.005536638 14 8 -0.000066716 -0.000502978 0.000056166 15 6 0.003414115 0.000978238 -0.005139287 16 6 -0.000329124 0.002869255 0.000805619 17 1 0.000113228 0.001284667 0.000093620 18 6 0.000199016 0.000514770 -0.000285978 19 1 -0.000011339 0.000112624 0.000063562 20 6 0.000148534 0.000042285 -0.000243183 21 1 0.000008383 0.000000851 0.000009499 22 6 0.000175194 -0.000442916 -0.000325746 23 17 0.000002468 -0.000076305 -0.000035320 24 6 -0.000059887 -0.002629002 -0.000345843 25 1 0.000164897 -0.001033319 -0.000298215 26 8 0.000061526 -0.000335851 -0.000150399 27 8 0.000038903 -0.000496670 -0.000118234 28 1 -0.000213195 0.000139527 0.000350682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536638 RMS 0.001113554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011072066 RMS 0.001375563 Search for a saddle point. Step number 1 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04019 0.00132 0.00158 0.00207 0.00225 Eigenvalues --- 0.00288 0.00314 0.01154 0.01177 0.01669 Eigenvalues --- 0.01751 0.01822 0.02110 0.02203 0.02281 Eigenvalues --- 0.02396 0.02520 0.02616 0.02782 0.03015 Eigenvalues --- 0.03337 0.03891 0.04190 0.04312 0.05676 Eigenvalues --- 0.05728 0.05935 0.05990 0.06218 0.07121 Eigenvalues --- 0.07801 0.08734 0.11004 0.11256 0.11969 Eigenvalues --- 0.12559 0.12631 0.12776 0.13255 0.14349 Eigenvalues --- 0.14417 0.14834 0.15006 0.15938 0.18245 Eigenvalues --- 0.18737 0.18752 0.19687 0.20472 0.20634 Eigenvalues --- 0.21257 0.24659 0.25990 0.29771 0.30773 Eigenvalues --- 0.31983 0.32539 0.33322 0.33451 0.34251 Eigenvalues --- 0.34386 0.34941 0.35147 0.36116 0.36548 Eigenvalues --- 0.36566 0.36735 0.37136 0.37205 0.38059 Eigenvalues --- 0.42172 0.43138 0.47001 0.47364 0.47855 Eigenvalues --- 0.51396 0.54680 0.67875 Eigenvectors required to have negative eigenvalues: R9 R28 A12 A47 A48 1 -0.65235 0.59588 -0.18300 -0.17628 0.17621 A46 A14 R16 A15 R5 1 0.16120 0.12318 -0.12233 0.08582 0.08440 RFO step: Lambda0=3.493113438D-07 Lambda=-1.10332490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04482050 RMS(Int)= 0.00050896 Iteration 2 RMS(Cart)= 0.00107219 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83650 -0.00000 0.00000 0.00002 0.00002 2.83652 R2 2.06467 0.00002 0.00000 0.00004 0.00004 2.06471 R3 2.07667 -0.00001 0.00000 0.00001 0.00001 2.07668 R4 2.07029 0.00000 0.00000 0.00004 0.00004 2.07033 R5 2.59331 0.00012 0.00000 -0.00013 -0.00013 2.59318 R6 2.84140 -0.00002 0.00000 -0.00001 -0.00001 2.84139 R7 2.04787 0.00001 0.00000 0.00003 0.00003 2.04789 R8 2.05218 -0.00001 0.00000 -0.00002 -0.00002 2.05216 R9 3.81866 -0.00026 0.00000 0.00052 0.00052 3.81918 R10 2.06640 -0.00002 0.00000 -0.00005 -0.00005 2.06635 R11 2.07115 -0.00001 0.00000 0.00002 0.00002 2.07117 R12 2.07653 -0.00000 0.00000 0.00002 0.00002 2.07655 R13 2.35176 0.00049 0.00000 -0.00027 -0.00027 2.35150 R14 2.83894 0.00027 0.00000 -0.00152 -0.00152 2.83743 R15 2.45623 0.00032 0.00000 0.00049 0.00049 2.45673 R16 3.22702 -0.00038 0.00000 -0.00260 -0.00260 3.22442 R17 2.64447 0.00268 0.00000 0.00026 0.00026 2.64474 R18 2.64608 -0.00231 0.00000 -0.00139 -0.00139 2.64470 R19 2.04900 -0.00049 0.00000 -0.00008 -0.00008 2.04891 R20 2.63290 0.00031 0.00000 0.00099 0.00099 2.63389 R21 2.05302 0.00003 0.00000 -0.00011 -0.00011 2.05291 R22 2.63852 -0.00030 0.00000 -0.00011 -0.00011 2.63841 R23 2.05020 0.00000 0.00000 0.00001 0.00001 2.05021 R24 2.63669 0.00020 0.00000 0.00052 0.00052 2.63721 R25 3.32789 -0.00006 0.00000 0.00005 0.00005 3.32794 R26 2.62939 -0.00033 0.00000 -0.00138 -0.00138 2.62801 R27 2.04718 0.00041 0.00000 0.00037 0.00037 2.04755 R28 3.43975 0.00030 0.00000 -0.00025 -0.00025 3.43950 R29 1.89560 0.00009 0.00000 0.00005 0.00005 1.89565 A1 1.95278 0.00000 0.00000 0.00002 0.00002 1.95280 A2 1.92044 -0.00001 0.00000 -0.00003 -0.00003 1.92041 A3 1.92883 -0.00001 0.00000 0.00009 0.00009 1.92893 A4 1.89570 -0.00000 0.00000 -0.00007 -0.00007 1.89563 A5 1.89268 0.00002 0.00000 0.00019 0.00019 1.89287 A6 1.87117 -0.00000 0.00000 -0.00022 -0.00022 1.87095 A7 2.11794 -0.00000 0.00000 0.00003 0.00003 2.11797 A8 2.04071 0.00002 0.00000 0.00000 0.00000 2.04071 A9 2.12328 -0.00002 0.00000 -0.00002 -0.00002 2.12326 A10 2.11728 0.00003 0.00000 0.00006 0.00006 2.11734 A11 2.11703 -0.00001 0.00000 -0.00014 -0.00014 2.11689 A12 1.35868 -0.00017 0.00000 0.00172 0.00172 1.36040 A13 2.03699 -0.00001 0.00000 -0.00001 -0.00001 2.03698 A14 1.70062 0.00010 0.00000 -0.00026 -0.00026 1.70037 A15 1.80423 0.00004 0.00000 -0.00095 -0.00095 1.80328 A16 1.96103 0.00001 0.00000 0.00007 0.00007 1.96110 A17 1.93353 0.00001 0.00000 0.00022 0.00022 1.93375 A18 1.91704 -0.00002 0.00000 -0.00005 -0.00005 1.91699 A19 1.89283 -0.00002 0.00000 -0.00022 -0.00022 1.89261 A20 1.89105 0.00001 0.00000 0.00003 0.00003 1.89107 A21 1.86535 0.00001 0.00000 -0.00007 -0.00007 1.86528 A22 2.11316 -0.00075 0.00000 0.00180 0.00180 2.11496 A23 2.15924 -0.00035 0.00000 0.00051 0.00051 2.15975 A24 2.01079 0.00110 0.00000 -0.00232 -0.00232 2.00847 A25 1.52621 0.00027 0.00000 -0.00002 -0.00002 1.52619 A26 2.07370 0.01107 0.00000 0.04746 0.04746 2.12116 A27 2.11007 -0.01080 0.00000 -0.04904 -0.04904 2.06103 A28 2.09941 -0.00027 0.00000 0.00159 0.00159 2.10100 A29 2.07168 0.00131 0.00000 0.01047 0.01047 2.08215 A30 2.09145 -0.00017 0.00000 -0.00251 -0.00251 2.08894 A31 2.12006 -0.00114 0.00000 -0.00796 -0.00796 2.11210 A32 2.09586 0.00028 0.00000 -0.00050 -0.00050 2.09536 A33 2.10279 -0.00031 0.00000 0.00083 0.00083 2.10362 A34 2.08454 0.00003 0.00000 -0.00033 -0.00033 2.08421 A35 2.11196 0.00001 0.00000 -0.00050 -0.00050 2.11146 A36 2.07674 -0.00002 0.00000 0.00054 0.00054 2.07728 A37 2.09449 0.00000 0.00000 -0.00004 -0.00004 2.09445 A38 2.08084 -0.00007 0.00000 0.00017 0.00017 2.08102 A39 2.12015 0.00035 0.00000 -0.00135 -0.00135 2.11880 A40 2.08219 -0.00028 0.00000 0.00118 0.00118 2.08337 A41 2.07583 0.00042 0.00000 0.00090 0.00090 2.07674 A42 2.09622 -0.00124 0.00000 -0.01170 -0.01170 2.08452 A43 2.11113 0.00082 0.00000 0.01079 0.01079 2.12193 A44 1.82700 -0.00003 0.00000 -0.00121 -0.00121 1.82579 A45 2.85272 -0.00003 0.00000 -0.00082 -0.00082 2.85190 A46 1.62383 -0.00009 0.00000 -0.00051 -0.00051 1.62333 A47 1.47273 0.00008 0.00000 0.00030 0.00030 1.47303 A48 2.43950 0.00003 0.00000 0.00040 0.00040 2.43991 D1 -0.11994 0.00000 0.00000 -0.00003 -0.00003 -0.11997 D2 3.07458 0.00001 0.00000 -0.00033 -0.00033 3.07425 D3 1.98911 -0.00000 0.00000 -0.00012 -0.00012 1.98899 D4 -1.09955 0.00000 0.00000 -0.00042 -0.00042 -1.09997 D5 -2.23094 -0.00002 0.00000 -0.00036 -0.00036 -2.23130 D6 0.96358 -0.00001 0.00000 -0.00066 -0.00066 0.96292 D7 -0.05747 0.00003 0.00000 -0.00035 -0.00035 -0.05782 D8 -3.02853 -0.00002 0.00000 0.00027 0.00027 -3.02827 D9 1.53734 0.00003 0.00000 0.00037 0.00037 1.53771 D10 3.02868 0.00002 0.00000 -0.00004 -0.00004 3.02865 D11 0.05761 -0.00002 0.00000 0.00058 0.00058 0.05820 D12 -1.65970 0.00003 0.00000 0.00069 0.00069 -1.65901 D13 -3.09416 0.00000 0.00000 0.00058 0.00058 -3.09358 D14 -0.97399 -0.00000 0.00000 0.00050 0.00050 -0.97349 D15 1.08274 -0.00000 0.00000 0.00053 0.00053 1.08326 D16 0.10054 0.00001 0.00000 0.00027 0.00027 0.10082 D17 2.22071 0.00001 0.00000 0.00020 0.00020 2.22091 D18 -2.00575 0.00001 0.00000 0.00023 0.00023 -2.00553 D19 2.98046 -0.00003 0.00000 -0.00564 -0.00564 2.97482 D20 1.57596 -0.00005 0.00000 -0.00540 -0.00540 1.57056 D21 -1.19908 -0.00002 0.00000 -0.00549 -0.00549 -1.20457 D22 -2.60358 -0.00004 0.00000 -0.00525 -0.00525 -2.60882 D23 0.89184 0.00002 0.00000 -0.00586 -0.00586 0.88598 D24 -0.51266 -0.00000 0.00000 -0.00562 -0.00562 -0.51828 D25 -3.14015 0.00001 0.00000 0.00095 0.00095 -3.13920 D26 0.00246 0.00000 0.00000 0.00091 0.00091 0.00336 D27 3.14159 -0.00002 0.00000 -0.00562 -0.00562 3.13597 D28 0.00021 -0.00003 0.00000 -0.00569 -0.00569 -0.00548 D29 -0.00093 -0.00002 0.00000 -0.00558 -0.00558 -0.00651 D30 3.14087 -0.00002 0.00000 -0.00566 -0.00565 3.13522 D31 0.00224 0.00000 0.00000 -0.00074 -0.00074 0.00150 D32 -3.13840 -0.00000 0.00000 -0.00078 -0.00078 -3.13918 D33 -0.01534 -0.00002 0.00000 -0.00141 -0.00141 -0.01675 D34 0.00075 -0.00003 0.00000 -0.00121 -0.00122 -0.00047 D35 -3.14134 -0.00001 0.00000 -0.00013 -0.00013 -3.14148 D36 -3.14105 -0.00003 0.00000 -0.00115 -0.00115 3.14098 D37 0.00004 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 D38 3.14120 0.00001 0.00000 0.00058 0.00057 -3.14141 D39 -0.00086 0.00003 0.00000 0.00140 0.00139 0.00053 D40 -0.00018 0.00001 0.00000 0.00050 0.00050 0.00032 D41 3.14095 0.00002 0.00000 0.00132 0.00132 -3.14092 D42 -3.14127 -0.00002 0.00000 -0.00077 -0.00077 3.14114 D43 0.00013 -0.00000 0.00000 -0.00039 -0.00039 -0.00025 D44 -0.00020 0.00001 0.00000 0.00035 0.00034 0.00015 D45 3.14121 0.00002 0.00000 0.00073 0.00072 -3.14125 D46 -3.14152 -0.00001 0.00000 -0.00006 -0.00006 -3.14158 D47 -0.00016 0.00001 0.00000 0.00040 0.00040 0.00024 D48 -0.00011 0.00001 0.00000 0.00032 0.00032 0.00020 D49 3.14125 0.00002 0.00000 0.00078 0.00078 -3.14116 D50 -3.14155 -0.00000 0.00000 0.00001 0.00001 -3.14155 D51 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00006 D52 -0.00019 0.00001 0.00000 0.00046 0.00046 0.00027 D53 3.14138 0.00001 0.00000 0.00050 0.00050 -3.14131 D54 0.00016 -0.00001 0.00000 -0.00049 -0.00049 -0.00033 D55 -3.14097 -0.00002 0.00000 -0.00131 -0.00132 3.14090 D56 -3.14146 -0.00001 0.00000 -0.00045 -0.00045 3.14127 D57 0.00060 -0.00002 0.00000 -0.00128 -0.00128 -0.00069 D58 -1.43475 -0.00000 0.00000 0.00017 0.00018 -1.43458 D59 -0.00850 -0.00001 0.00000 -0.00012 -0.00012 -0.00862 D60 2.87016 -0.00001 0.00000 0.00016 0.00016 2.87032 D61 0.01476 0.00002 0.00000 0.00095 0.00095 0.01571 Item Value Threshold Converged? Maximum Force 0.011072 0.000450 NO RMS Force 0.001376 0.000300 NO Maximum Displacement 0.180913 0.001800 NO RMS Displacement 0.045070 0.001200 NO Predicted change in Energy=-5.544967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013242 -0.024213 0.015139 2 6 0 -0.009899 -0.004128 1.516022 3 6 0 1.163557 -0.003096 2.227413 4 1 0 2.123925 -0.070224 1.729831 5 1 0 1.167128 -0.093578 3.309587 6 6 0 -1.347617 -0.055801 2.200599 7 1 0 -1.261056 0.011169 3.288574 8 1 0 -1.994068 0.758374 1.853513 9 1 0 -1.857909 -0.996549 1.951405 10 1 0 0.993256 0.084343 -0.395897 11 1 0 -0.440190 -0.969571 -0.347719 12 1 0 -0.637714 0.785393 -0.378362 13 6 0 0.307402 4.116259 3.065550 14 8 0 -0.247883 3.294122 3.816669 15 6 0 0.251670 5.589658 3.349269 16 6 0 0.879082 6.520291 2.513224 17 1 0 1.418589 6.170282 1.640299 18 6 0 0.802850 7.879284 2.813204 19 1 0 1.287984 8.606803 2.168591 20 6 0 0.105704 8.318779 3.940221 21 1 0 0.041705 9.374802 4.180604 22 6 0 -0.513944 7.377032 4.762848 23 17 0 -1.394858 7.925164 6.185844 24 6 0 -0.450166 6.016419 4.482378 25 1 0 -0.929625 5.282708 5.119401 26 8 0 0.967579 3.785772 1.995477 27 8 0 0.850810 1.970736 1.926227 28 1 0 0.323716 2.070491 2.773869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501020 0.000000 3 C 2.505884 1.372253 0.000000 4 H 2.740395 2.145528 1.083698 0.000000 5 H 3.500210 2.147154 1.085955 1.847061 0.000000 6 C 2.560818 1.503598 2.511870 3.503347 2.748677 7 H 3.503380 2.169694 2.646699 3.727520 2.430533 8 H 2.813492 2.152263 3.269592 4.202349 3.583173 9 H 2.845585 2.142334 3.192551 4.094163 3.436693 10 H 1.092599 2.160921 2.630286 2.412680 3.713825 11 H 1.098932 2.142605 3.183925 3.420486 4.089831 12 H 1.095569 2.146202 3.264407 3.578157 4.198929 13 C 5.152798 4.413537 4.290054 4.755054 4.303651 14 O 5.051538 4.028408 3.922951 4.615104 3.706198 15 C 6.534688 5.892338 5.776590 6.177554 5.756631 16 C 7.061672 6.659786 6.535840 6.752646 6.667865 17 H 6.562245 6.338719 6.206476 6.280878 6.487349 18 C 8.423803 8.030656 7.912344 8.131028 7.996601 19 H 8.990271 8.732610 8.610999 8.728235 8.775711 20 C 9.220951 8.669538 8.561914 8.906987 8.502475 21 H 10.280837 9.750230 9.644608 9.977496 9.574730 22 C 8.807376 8.079447 7.981775 8.462811 7.794099 23 Cl 10.157709 9.305859 9.223447 9.806330 8.895889 24 C 7.525714 6.726075 6.627483 7.158888 6.428308 25 H 7.420018 6.463813 6.378458 7.033295 6.047831 26 O 4.404514 3.943182 3.801016 4.034403 4.100739 27 O 2.894592 2.192983 2.021024 2.413485 2.505022 28 H 3.480218 2.448984 2.302978 2.985536 2.383596 6 7 8 9 10 6 C 0.000000 7 H 1.093466 0.000000 8 H 1.096014 1.776238 0.000000 9 H 1.098863 1.777568 1.762916 0.000000 10 H 3.498731 4.320024 3.799772 3.848025 0.000000 11 H 2.855227 3.854646 3.200899 2.701227 1.779838 12 H 2.804034 3.799262 2.611836 3.176791 1.775343 13 C 4.570920 4.400178 4.247492 5.663099 5.358018 14 O 3.878542 3.476088 3.651461 4.947853 5.439560 15 C 5.978994 5.780274 5.533708 7.055668 6.699604 16 C 6.949886 6.895653 6.472241 8.019329 7.063813 17 H 6.835931 6.916068 6.401597 7.886424 6.431614 18 C 8.244112 8.148186 7.710456 9.306060 8.431826 19 H 9.054729 9.035313 8.512871 10.107827 8.904817 20 C 8.675945 8.444470 8.119306 9.725559 9.348562 21 H 9.735857 9.495816 9.154374 10.776955 10.400117 22 C 7.906146 7.549013 7.379813 8.934613 9.059118 23 Cl 8.920774 8.428724 8.395893 9.886447 10.511939 24 C 6.548572 6.176224 6.077961 7.587442 7.814765 25 H 6.098672 5.590251 5.680552 7.094151 7.819142 26 O 4.489977 4.570180 4.237529 5.554810 4.406802 27 O 3.002534 3.186828 3.093289 4.017781 2.995167 28 H 2.764618 2.649006 2.817948 3.852618 3.800063 11 12 13 14 15 11 H 0.000000 12 H 1.766310 0.000000 13 C 6.170491 4.883486 0.000000 14 O 5.963068 4.903465 1.244359 0.000000 15 C 7.561075 6.145502 1.501501 2.395308 0.000000 16 C 8.125485 6.599318 2.532045 3.657483 1.399534 17 H 7.640993 6.107406 2.735889 3.973161 2.149280 18 C 9.478334 7.911044 3.803881 4.809854 2.415275 19 H 10.051135 8.448061 4.683061 5.770582 3.401633 20 C 10.244895 8.715202 4.297314 5.038598 2.796183 21 H 11.302388 9.748011 5.382027 6.098440 3.881046 22 C 9.787191 8.360446 3.766706 4.199547 2.403972 23 Cl 11.077686 9.728226 5.209768 5.326827 4.026389 24 C 8.493173 7.143220 2.488357 2.809802 1.399513 25 H 8.319852 7.108899 2.666298 2.473127 2.150127 26 O 5.485040 4.149019 1.300043 2.244060 2.366280 27 O 3.934833 2.988623 2.489301 2.555826 3.934541 28 H 4.423781 3.537285 2.066521 1.706292 3.566624 16 17 18 19 20 16 C 0.000000 17 H 1.084239 0.000000 18 C 1.393794 2.162298 0.000000 19 H 2.153950 2.496554 1.086354 0.000000 20 C 2.422600 3.410183 1.396186 2.149283 0.000000 21 H 3.410218 4.314847 2.164647 2.488219 1.084925 22 C 2.781247 3.865391 2.405684 3.389609 1.395553 23 Cl 4.542313 5.626462 4.025758 4.878585 2.729367 24 C 2.428652 3.404898 2.797580 3.883923 2.429771 25 H 3.405171 4.290227 3.881008 4.967361 3.417616 26 O 2.784509 2.452641 4.177638 4.834766 5.007296 27 O 4.587354 4.247390 5.974946 6.654866 6.701419 28 H 4.491892 4.392268 5.828653 6.634723 6.359954 21 22 23 24 25 21 H 0.000000 22 C 2.153796 0.000000 23 Cl 2.861145 1.761072 0.000000 24 C 3.407600 1.390683 2.727187 0.000000 25 H 4.309298 2.164743 2.887267 1.083518 0.000000 26 O 6.072007 4.769738 6.346247 3.629113 3.949570 27 O 7.781842 6.255958 7.657844 4.959234 4.933100 28 H 7.443883 5.728620 6.990870 4.369010 4.170219 26 27 28 26 O 0.000000 27 O 1.820107 0.000000 28 H 1.990639 1.003133 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.199776 0.635898 -0.949736 2 6 0 4.561008 -0.414714 -0.088775 3 6 0 4.353978 -0.209942 1.252226 4 1 0 4.692840 0.695043 1.742714 5 1 0 3.988737 -1.005790 1.894506 6 6 0 4.224248 -1.723255 -0.748410 7 1 0 3.719978 -2.414662 -0.067723 8 1 0 3.580510 -1.564755 -1.621179 9 1 0 5.142569 -2.204446 -1.112611 10 1 0 5.346900 1.572869 -0.407321 11 1 0 6.175554 0.283479 -1.312102 12 1 0 4.581032 0.838721 -1.830809 13 6 0 0.205315 0.214130 0.245589 14 8 0 0.598886 -0.956593 0.397044 15 6 0 -1.253104 0.528047 0.075371 16 6 0 -1.704574 1.842546 -0.088831 17 1 0 -0.985407 2.653937 -0.092951 18 6 0 -3.067455 2.090087 -0.243562 19 1 0 -3.424496 3.108144 -0.371024 20 6 0 -3.984755 1.037547 -0.236288 21 1 0 -5.047167 1.221891 -0.356126 22 6 0 -3.517068 -0.266932 -0.071445 23 17 0 -4.669168 -1.598826 -0.061472 24 6 0 -2.161724 -0.536357 0.084916 25 1 0 -1.795497 -1.547937 0.213741 26 8 0 0.997377 1.244716 0.220274 27 8 0 2.664114 0.548370 0.443611 28 1 0 2.183404 -0.330742 0.492145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2923113 0.1831170 0.1669377 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1019.5310001837 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 4.55D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/513582/Gau-30518.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.004811 -0.000092 -0.002009 Ang= 0.60 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1112.75046457 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000213 0.000000824 0.000000783 2 6 -0.000002823 -0.000004844 0.000005349 3 6 -0.000014931 -0.000001289 0.000012389 4 1 -0.000001967 -0.000001582 -0.000005635 5 1 0.000008047 0.000001052 0.000000081 6 6 0.000000690 0.000001131 0.000000451 7 1 0.000000299 0.000000354 -0.000000617 8 1 0.000000307 -0.000000253 -0.000000611 9 1 0.000000485 0.000000066 0.000000829 10 1 -0.000000126 0.000000258 -0.000000014 11 1 0.000000532 0.000000005 -0.000000324 12 1 -0.000000710 -0.000000154 -0.000000502 13 6 -0.000033307 -0.000157951 0.000017281 14 8 0.000060382 -0.000153686 -0.000109146 15 6 0.000057232 -0.000139102 -0.000083407 16 6 -0.000004620 0.000252328 0.000033003 17 1 -0.000005268 0.000106333 0.000027037 18 6 -0.000012254 0.000008322 0.000018096 19 1 0.000001409 0.000001865 -0.000000894 20 6 -0.000001373 0.000013540 0.000004104 21 1 0.000000117 0.000003276 0.000000505 22 6 0.000020751 0.000015090 -0.000029367 23 17 -0.000004302 0.000004758 0.000005690 24 6 -0.000058772 0.000235632 0.000101286 25 1 0.000008909 0.000053571 0.000003812 26 8 -0.000043858 -0.000235384 0.000027162 27 8 0.000029633 -0.000002265 -0.000023408 28 1 -0.000004694 -0.000001894 -0.000003931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252328 RMS 0.000060416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000560070 RMS 0.000081773 Search for a saddle point. Step number 2 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04018 0.00132 0.00158 0.00207 0.00225 Eigenvalues --- 0.00291 0.00314 0.01154 0.01177 0.01668 Eigenvalues --- 0.01751 0.01821 0.02110 0.02202 0.02281 Eigenvalues --- 0.02396 0.02520 0.02616 0.02782 0.03015 Eigenvalues --- 0.03337 0.03891 0.04190 0.04312 0.05676 Eigenvalues --- 0.05728 0.05935 0.05990 0.06218 0.07121 Eigenvalues --- 0.07802 0.08734 0.10997 0.11318 0.11923 Eigenvalues --- 0.12560 0.12631 0.12777 0.13257 0.14349 Eigenvalues --- 0.14417 0.14834 0.15007 0.15939 0.18340 Eigenvalues --- 0.18749 0.18815 0.19587 0.20461 0.20624 Eigenvalues --- 0.21243 0.24703 0.26012 0.29870 0.30619 Eigenvalues --- 0.31982 0.32539 0.33322 0.33451 0.34251 Eigenvalues --- 0.34386 0.34941 0.35147 0.36117 0.36548 Eigenvalues --- 0.36565 0.36737 0.37136 0.37211 0.38013 Eigenvalues --- 0.42224 0.43023 0.46982 0.47351 0.47837 Eigenvalues --- 0.51386 0.54680 0.67866 Eigenvectors required to have negative eigenvalues: R9 R28 A12 A47 A48 1 -0.65239 0.59592 -0.18296 -0.17629 0.17622 A46 A14 R16 A15 R5 1 0.16118 0.12321 -0.12226 0.08583 0.08439 RFO step: Lambda0=4.320218627D-10 Lambda=-3.02936077D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00357928 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 0.00000 0.00000 -0.00000 -0.00000 2.83652 R2 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R3 2.07668 -0.00000 0.00000 0.00001 0.00001 2.07668 R4 2.07033 0.00000 0.00000 0.00001 0.00001 2.07033 R5 2.59318 -0.00000 0.00000 -0.00003 -0.00003 2.59315 R6 2.84139 -0.00000 0.00000 -0.00000 -0.00000 2.84139 R7 2.04789 0.00000 0.00000 0.00001 0.00001 2.04790 R8 2.05216 0.00000 0.00000 -0.00001 -0.00001 2.05215 R9 3.81918 0.00000 0.00000 -0.00014 -0.00014 3.81904 R10 2.06635 -0.00000 0.00000 -0.00001 -0.00001 2.06634 R11 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R12 2.07655 -0.00000 0.00000 0.00000 0.00000 2.07655 R13 2.35150 0.00005 0.00000 -0.00003 -0.00003 2.35147 R14 2.83743 0.00056 0.00000 0.00141 0.00141 2.83883 R15 2.45673 0.00008 0.00000 0.00004 0.00004 2.45677 R16 3.22442 -0.00002 0.00000 -0.00078 -0.00078 3.22364 R17 2.64474 0.00028 0.00000 0.00048 0.00048 2.64522 R18 2.64470 0.00027 0.00000 0.00062 0.00062 2.64532 R19 2.04891 -0.00006 0.00000 -0.00009 -0.00009 2.04883 R20 2.63389 0.00002 0.00000 -0.00000 -0.00000 2.63389 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R22 2.63841 -0.00008 0.00000 -0.00017 -0.00017 2.63824 R23 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R24 2.63721 -0.00008 0.00000 -0.00016 -0.00016 2.63705 R25 3.32794 0.00001 0.00000 0.00009 0.00009 3.32803 R26 2.62801 0.00002 0.00000 -0.00003 -0.00003 2.62798 R27 2.04755 -0.00004 0.00000 -0.00006 -0.00006 2.04749 R28 3.43950 -0.00001 0.00000 -0.00021 -0.00021 3.43929 R29 1.89565 -0.00005 0.00000 -0.00005 -0.00005 1.89560 A1 1.95280 -0.00000 0.00000 0.00001 0.00001 1.95281 A2 1.92041 0.00000 0.00000 0.00001 0.00001 1.92042 A3 1.92893 0.00000 0.00000 0.00002 0.00002 1.92895 A4 1.89563 -0.00000 0.00000 -0.00001 -0.00001 1.89562 A5 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A6 1.87095 -0.00000 0.00000 -0.00003 -0.00003 1.87091 A7 2.11797 -0.00000 0.00000 -0.00002 -0.00002 2.11796 A8 2.04071 0.00000 0.00000 -0.00000 -0.00000 2.04071 A9 2.12326 0.00000 0.00000 0.00003 0.00003 2.12329 A10 2.11734 -0.00000 0.00000 -0.00017 -0.00017 2.11717 A11 2.11689 0.00000 0.00000 0.00017 0.00017 2.11706 A12 1.36040 0.00000 0.00000 0.00057 0.00057 1.36097 A13 2.03698 -0.00000 0.00000 -0.00004 -0.00004 2.03694 A14 1.70037 -0.00000 0.00000 -0.00005 -0.00005 1.70031 A15 1.80328 -0.00000 0.00000 -0.00031 -0.00031 1.80297 A16 1.96110 0.00000 0.00000 0.00001 0.00001 1.96112 A17 1.93375 -0.00000 0.00000 0.00001 0.00001 1.93376 A18 1.91699 0.00000 0.00000 -0.00001 -0.00001 1.91698 A19 1.89261 0.00000 0.00000 -0.00003 -0.00003 1.89258 A20 1.89107 -0.00000 0.00000 0.00002 0.00002 1.89109 A21 1.86528 0.00000 0.00000 -0.00001 -0.00001 1.86527 A22 2.11496 0.00005 0.00000 0.00031 0.00031 2.11527 A23 2.15975 -0.00023 0.00000 -0.00065 -0.00065 2.15911 A24 2.00847 0.00018 0.00000 0.00034 0.00034 2.00881 A25 1.52619 0.00013 0.00000 0.00036 0.00036 1.52655 A26 2.12116 0.00029 0.00000 0.00109 0.00109 2.12225 A27 2.06103 0.00007 0.00000 0.00033 0.00033 2.06136 A28 2.10100 -0.00036 0.00000 -0.00142 -0.00142 2.09958 A29 2.08215 0.00003 0.00000 0.00053 0.00053 2.08268 A30 2.08894 0.00014 0.00000 0.00069 0.00069 2.08963 A31 2.11210 -0.00016 0.00000 -0.00122 -0.00122 2.11087 A32 2.09536 -0.00003 0.00000 -0.00032 -0.00032 2.09504 A33 2.10362 0.00006 0.00000 0.00025 0.00025 2.10387 A34 2.08421 -0.00003 0.00000 0.00006 0.00006 2.08427 A35 2.11146 0.00002 0.00000 0.00022 0.00022 2.11167 A36 2.07728 -0.00004 0.00000 -0.00045 -0.00045 2.07683 A37 2.09445 0.00002 0.00000 0.00023 0.00023 2.09468 A38 2.08102 -0.00003 0.00000 -0.00003 -0.00003 2.08099 A39 2.11880 0.00006 0.00000 0.00019 0.00019 2.11899 A40 2.08337 -0.00002 0.00000 -0.00016 -0.00016 2.08320 A41 2.07674 0.00014 0.00000 0.00073 0.00073 2.07747 A42 2.08452 -0.00003 0.00000 0.00002 0.00002 2.08454 A43 2.12193 -0.00011 0.00000 -0.00075 -0.00075 2.12117 A44 1.82579 0.00012 0.00000 0.00031 0.00031 1.82611 A45 2.85190 -0.00000 0.00000 0.00013 0.00013 2.85203 A46 1.62333 0.00002 0.00000 -0.00001 -0.00001 1.62332 A47 1.47303 -0.00002 0.00000 -0.00026 -0.00026 1.47277 A48 2.43991 -0.00001 0.00000 0.00023 0.00023 2.44014 D1 -0.11997 0.00000 0.00000 0.00016 0.00016 -0.11981 D2 3.07425 -0.00000 0.00000 -0.00013 -0.00013 3.07412 D3 1.98899 -0.00000 0.00000 0.00016 0.00016 1.98915 D4 -1.09997 -0.00000 0.00000 -0.00013 -0.00013 -1.10010 D5 -2.23130 0.00000 0.00000 0.00014 0.00014 -2.23116 D6 0.96292 -0.00000 0.00000 -0.00015 -0.00015 0.96278 D7 -0.05782 -0.00000 0.00000 -0.00026 -0.00026 -0.05807 D8 -3.02827 0.00000 0.00000 0.00001 0.00001 -3.02826 D9 1.53771 0.00000 0.00000 0.00006 0.00006 1.53776 D10 3.02865 -0.00000 0.00000 0.00005 0.00005 3.02869 D11 0.05820 0.00000 0.00000 0.00031 0.00031 0.05850 D12 -1.65901 0.00000 0.00000 0.00036 0.00036 -1.65866 D13 -3.09358 0.00000 0.00000 0.00009 0.00009 -3.09349 D14 -0.97349 0.00000 0.00000 0.00007 0.00007 -0.97342 D15 1.08326 0.00000 0.00000 0.00006 0.00006 1.08332 D16 0.10082 0.00000 0.00000 -0.00020 -0.00020 0.10061 D17 2.22091 0.00000 0.00000 -0.00022 -0.00022 2.22069 D18 -2.00553 0.00000 0.00000 -0.00023 -0.00023 -2.00576 D19 2.97482 -0.00001 0.00000 -0.00366 -0.00366 2.97116 D20 1.57056 -0.00000 0.00000 -0.00264 -0.00264 1.56792 D21 -1.20457 -0.00001 0.00000 -0.00381 -0.00381 -1.20837 D22 -2.60882 -0.00000 0.00000 -0.00279 -0.00279 -2.61161 D23 0.88598 -0.00001 0.00000 -0.00396 -0.00396 0.88202 D24 -0.51828 -0.00000 0.00000 -0.00293 -0.00293 -0.52122 D25 -3.13920 0.00000 0.00000 0.00018 0.00018 -3.13902 D26 0.00336 0.00000 0.00000 0.00022 0.00022 0.00358 D27 3.13597 -0.00000 0.00000 -0.00212 -0.00212 3.13385 D28 -0.00548 -0.00000 0.00000 -0.00218 -0.00218 -0.00767 D29 -0.00651 -0.00000 0.00000 -0.00216 -0.00216 -0.00868 D30 3.13522 -0.00000 0.00000 -0.00222 -0.00222 3.13300 D31 0.00150 0.00000 0.00000 -0.00013 -0.00013 0.00137 D32 -3.13918 0.00000 0.00000 -0.00009 -0.00009 -3.13927 D33 -0.01675 -0.00000 0.00000 -0.00049 -0.00049 -0.01724 D34 -0.00047 -0.00000 0.00000 -0.00011 -0.00011 -0.00058 D35 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D36 3.14098 -0.00000 0.00000 -0.00005 -0.00005 3.14093 D37 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D38 -3.14141 0.00000 0.00000 0.00011 0.00011 -3.14130 D39 0.00053 0.00000 0.00000 0.00027 0.00027 0.00080 D40 0.00032 -0.00000 0.00000 0.00005 0.00005 0.00037 D41 -3.14092 0.00000 0.00000 0.00021 0.00021 -3.14071 D42 3.14114 -0.00000 0.00000 -0.00012 -0.00012 3.14102 D43 -0.00025 -0.00000 0.00000 -0.00012 -0.00012 -0.00037 D44 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D45 -3.14125 0.00000 0.00000 -0.00002 -0.00002 -3.14127 D46 -3.14158 0.00000 0.00000 0.00005 0.00005 -3.14154 D47 0.00024 0.00000 0.00000 0.00008 0.00008 0.00031 D48 0.00020 0.00000 0.00000 0.00005 0.00005 0.00026 D49 -3.14116 0.00000 0.00000 0.00008 0.00008 -3.14108 D50 -3.14155 0.00000 0.00000 0.00003 0.00003 -3.14152 D51 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D52 0.00027 0.00000 0.00000 0.00006 0.00006 0.00033 D53 -3.14131 0.00000 0.00000 0.00006 0.00006 -3.14125 D54 -0.00033 -0.00000 0.00000 -0.00010 -0.00010 -0.00043 D55 3.14090 -0.00000 0.00000 -0.00025 -0.00025 3.14064 D56 3.14127 -0.00000 0.00000 -0.00009 -0.00009 3.14118 D57 -0.00069 -0.00000 0.00000 -0.00025 -0.00025 -0.00094 D58 -1.43458 -0.00000 0.00000 0.00087 0.00087 -1.43371 D59 -0.00862 -0.00000 0.00000 -0.00013 -0.00013 -0.00875 D60 2.87032 -0.00000 0.00000 0.00055 0.00055 2.87088 D61 0.01571 0.00000 0.00000 0.00038 0.00038 0.01610 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.014267 0.001800 NO RMS Displacement 0.003580 0.001200 NO Predicted change in Energy=-1.514464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016315 -0.025613 0.015326 2 6 0 -0.010030 -0.004747 1.516188 3 6 0 1.164817 -0.003535 2.225253 4 1 0 2.124103 -0.071321 1.725664 5 1 0 1.170691 -0.093451 3.307458 6 6 0 -1.346430 -0.055461 2.203403 7 1 0 -1.257735 0.012122 3.291165 8 1 0 -1.993225 0.758781 1.857112 9 1 0 -1.857596 -0.996139 1.955741 10 1 0 0.989409 0.082406 -0.397740 11 1 0 -0.444278 -0.971019 -0.346214 12 1 0 -0.641309 0.783973 -0.377399 13 6 0 0.308387 4.115733 3.063961 14 8 0 -0.247397 3.293003 3.814036 15 6 0 0.252406 5.589741 3.348410 16 6 0 0.882254 6.521844 2.515412 17 1 0 1.424632 6.173724 1.643567 18 6 0 0.805391 7.880598 2.816308 19 1 0 1.292762 8.608306 2.173597 20 6 0 0.105020 8.319596 3.941407 21 1 0 0.040495 9.375439 4.182429 22 6 0 -0.517134 7.377136 4.761176 23 17 0 -1.402408 7.923984 6.182014 24 6 0 -0.452672 6.016755 4.479817 25 1 0 -0.934225 5.283198 5.115381 26 8 0 0.969327 3.785271 1.994325 27 8 0 0.852720 1.970366 1.924336 28 1 0 0.325129 2.070033 2.771647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501020 0.000000 3 C 2.505860 1.372238 0.000000 4 H 2.740207 2.145421 1.083704 0.000000 5 H 3.500245 2.147235 1.085949 1.847040 0.000000 6 C 2.560816 1.503597 2.511879 3.503297 2.748869 7 H 3.503379 2.169700 2.646728 3.727544 2.430775 8 H 2.813471 2.152271 3.269538 4.202230 3.583318 9 H 2.845600 2.142327 3.192628 4.094160 3.436932 10 H 1.092599 2.160924 2.630256 2.412469 3.713796 11 H 1.098934 2.142614 3.183969 3.420339 4.089935 12 H 1.095573 2.146221 3.264361 3.577975 4.198974 13 C 5.152703 4.413088 4.290136 4.755974 4.303497 14 O 5.049436 4.026363 3.922466 4.615624 3.706166 15 C 6.535584 5.892725 5.777431 6.179335 5.757047 16 C 7.065907 6.662658 6.537936 6.755422 6.668783 17 H 6.569572 6.344130 6.210024 6.284632 6.489261 18 C 8.427863 8.033299 7.914423 8.133974 7.997508 19 H 8.995353 8.735797 8.612947 8.730848 8.776168 20 C 9.223413 8.671195 8.564045 8.910315 8.503935 21 H 10.283372 9.751886 9.646750 9.980902 9.576158 22 C 8.807644 8.079561 7.983368 8.465812 7.795622 23 Cl 10.156051 9.304484 9.224541 9.809192 8.897369 24 C 7.525443 6.725885 6.628968 7.161690 6.429958 25 H 7.418665 6.463025 6.380311 7.036649 6.050423 26 O 4.405765 3.943602 3.800868 4.034724 4.099921 27 O 2.895423 2.193626 2.020951 2.413374 2.504690 28 H 3.479313 2.448105 2.302890 2.985931 2.383847 6 7 8 9 10 6 C 0.000000 7 H 1.093462 0.000000 8 H 1.096016 1.776219 0.000000 9 H 1.098864 1.777577 1.762914 0.000000 10 H 3.498728 4.320025 3.799729 3.848060 0.000000 11 H 2.855289 3.854712 3.200951 2.701313 1.779836 12 H 2.803995 3.799223 2.611771 3.176742 1.775345 13 C 4.569227 4.398179 4.245353 5.661348 5.358628 14 O 3.874819 3.472514 3.646881 4.943959 5.438444 15 C 5.977928 5.778722 5.532178 7.054463 6.701310 16 C 6.951642 6.896218 6.474151 8.021226 7.068543 17 H 6.840684 6.919177 6.406946 7.891604 6.438984 18 C 8.245424 8.148306 7.711847 9.307445 8.436574 19 H 9.056881 9.035949 8.515452 10.110271 8.910375 20 C 8.675768 8.443580 8.118673 9.725104 9.352094 21 H 9.735604 9.494812 9.153683 10.776387 10.403790 22 C 7.904013 7.546711 7.376656 8.931911 9.060749 23 Cl 8.916503 8.424696 8.390112 9.881152 10.512103 24 C 6.546195 6.173868 6.074387 7.584554 7.815796 25 H 6.095147 5.587188 5.675223 7.089853 7.819406 26 O 4.489729 4.569273 4.237356 5.554715 4.408355 27 O 3.003018 3.186999 3.093842 4.018327 2.995850 28 H 2.763103 2.647707 2.816118 3.851156 3.799598 11 12 13 14 15 11 H 0.000000 12 H 1.766293 0.000000 13 C 6.170157 4.883185 0.000000 14 O 5.960564 4.900869 1.244345 0.000000 15 C 7.561692 6.146200 1.502247 2.396167 0.000000 16 C 8.129673 6.603996 2.533693 3.658955 1.399789 17 H 7.648491 6.115703 2.738403 3.975572 2.149800 18 C 9.482318 7.915478 3.805595 4.811430 2.415979 19 H 10.056353 8.453898 4.684545 5.771966 3.402098 20 C 10.246998 8.717494 4.299272 5.040542 2.797406 21 H 11.304548 9.750393 5.383981 6.100379 3.882268 22 C 9.786850 8.360033 3.768126 4.201187 2.404762 23 Cl 11.075055 9.725478 5.210744 5.327979 4.026961 24 C 8.492328 7.142138 2.489527 2.811446 1.399842 25 H 8.317710 7.106297 2.667468 2.475098 2.150406 26 O 5.486228 4.150543 1.300064 2.243679 2.367199 27 O 3.935651 2.989587 2.489506 2.555502 3.935510 28 H 4.422787 3.536162 2.066547 1.705877 3.567393 16 17 18 19 20 16 C 0.000000 17 H 1.084194 0.000000 18 C 1.393793 2.161527 0.000000 19 H 2.153760 2.495097 1.086356 0.000000 20 C 2.422699 3.409724 1.396097 2.149242 0.000000 21 H 3.410353 4.314236 2.164694 2.488388 1.084923 22 C 2.780874 3.864989 2.405214 3.389258 1.395467 23 Cl 4.541987 5.626106 4.025448 4.878488 2.729316 24 C 2.428174 3.404883 2.797122 3.883469 2.429811 25 H 3.404948 4.290773 3.880526 4.966881 3.417302 26 O 2.787103 2.456632 4.180219 4.837191 5.009817 27 O 4.589792 4.251369 5.977349 6.657178 6.703757 28 H 4.493848 4.395652 5.830550 6.636490 6.361905 21 22 23 24 25 21 H 0.000000 22 C 2.153860 0.000000 23 Cl 2.861298 1.761118 0.000000 24 C 3.407699 1.390667 2.727085 0.000000 25 H 4.308933 2.164255 2.886287 1.083485 0.000000 26 O 6.074579 4.771428 6.347504 3.630327 3.950732 27 O 7.784202 6.257581 7.658916 4.960625 4.934653 28 H 7.445823 5.730007 6.991690 4.370291 4.171750 26 27 28 26 O 0.000000 27 O 1.819993 0.000000 28 H 1.990292 1.003106 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.199848 0.630380 -0.955057 2 6 0 4.560959 -0.415684 -0.088666 3 6 0 4.355489 -0.204579 1.251579 4 1 0 4.695983 0.702279 1.737467 5 1 0 3.990160 -0.997014 1.898005 6 6 0 4.221947 -1.726764 -0.742074 7 1 0 3.717660 -2.414555 -0.057752 8 1 0 3.577382 -1.571428 -1.614804 9 1 0 5.139304 -2.210613 -1.105185 10 1 0 5.348553 1.569628 -0.417032 11 1 0 6.174854 0.275326 -1.316934 12 1 0 4.580349 0.829888 -1.836361 13 6 0 0.206188 0.216292 0.245876 14 8 0 0.600699 -0.953810 0.399556 15 6 0 -1.253170 0.529371 0.075581 16 6 0 -1.707055 1.843300 -0.088704 17 1 0 -0.989790 2.656312 -0.092928 18 6 0 -3.070206 2.089366 -0.243402 19 1 0 -3.428042 3.107164 -0.370724 20 6 0 -3.986561 1.036120 -0.236287 21 1 0 -5.049161 1.219351 -0.356147 22 6 0 -3.517227 -0.267681 -0.071493 23 17 0 -4.667668 -1.601070 -0.061664 24 6 0 -2.161614 -0.535616 0.084959 25 1 0 -1.795077 -1.547030 0.213923 26 8 0 0.998149 1.246920 0.218130 27 8 0 2.665152 0.551778 0.442303 28 1 0 2.184597 -0.327267 0.492975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2912085 0.1831105 0.1669125 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1019.4431460306 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 4.55D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/513582/Gau-30518.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000903 -0.000041 -0.000060 Ang= 0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1112.75046609 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000279 -0.000000722 0.000000015 2 6 0.000000996 0.000000968 -0.000001444 3 6 0.000005805 -0.000000760 -0.000006774 4 1 0.000001463 0.000000679 0.000001908 5 1 -0.000001995 -0.000000232 -0.000000100 6 6 -0.000000002 -0.000000706 0.000000439 7 1 0.000000403 -0.000000362 0.000000050 8 1 0.000000364 -0.000000083 0.000000282 9 1 0.000000196 -0.000000057 0.000000239 10 1 -0.000000237 0.000000025 -0.000000002 11 1 -0.000000146 -0.000000019 0.000000150 12 1 0.000000158 0.000000141 0.000000110 13 6 0.000001824 0.000008079 -0.000004918 14 8 -0.000005669 0.000012953 0.000007618 15 6 -0.000000657 0.000000017 0.000007028 16 6 0.000001091 0.000011173 -0.000006997 17 1 -0.000002618 -0.000001589 0.000001540 18 6 -0.000001244 -0.000000161 0.000001562 19 1 -0.000000795 0.000000377 -0.000000461 20 6 -0.000000082 -0.000000416 0.000000222 21 1 -0.000000674 -0.000000102 0.000000149 22 6 -0.000002114 -0.000000812 0.000002398 23 17 0.000000626 -0.000000614 0.000000228 24 6 0.000009585 -0.000017602 -0.000013092 25 1 -0.000002740 0.000000020 0.000003080 26 8 0.000008455 -0.000010032 -0.000004780 27 8 -0.000014105 0.000000372 0.000011522 28 1 0.000002390 -0.000000534 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017602 RMS 0.000004660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034683 RMS 0.000005638 Search for a saddle point. Step number 3 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04018 0.00132 0.00158 0.00204 0.00225 Eigenvalues --- 0.00309 0.00370 0.01154 0.01177 0.01668 Eigenvalues --- 0.01751 0.01821 0.02110 0.02203 0.02281 Eigenvalues --- 0.02396 0.02520 0.02616 0.02782 0.03015 Eigenvalues --- 0.03337 0.03891 0.04190 0.04312 0.05676 Eigenvalues --- 0.05728 0.05935 0.05990 0.06218 0.07121 Eigenvalues --- 0.07802 0.08734 0.11003 0.11320 0.11929 Eigenvalues --- 0.12561 0.12631 0.12777 0.13257 0.14349 Eigenvalues --- 0.14417 0.14834 0.15007 0.15939 0.18350 Eigenvalues --- 0.18749 0.18817 0.19588 0.20458 0.20622 Eigenvalues --- 0.21239 0.24657 0.26006 0.29871 0.30618 Eigenvalues --- 0.31982 0.32539 0.33322 0.33451 0.34251 Eigenvalues --- 0.34386 0.34941 0.35147 0.36117 0.36548 Eigenvalues --- 0.36566 0.36737 0.37136 0.37210 0.38000 Eigenvalues --- 0.42242 0.43013 0.46975 0.47349 0.47828 Eigenvalues --- 0.51387 0.54680 0.67868 Eigenvectors required to have negative eigenvalues: R9 R28 A12 A47 A48 1 -0.65244 0.59590 -0.18285 -0.17635 0.17632 A46 A14 R16 A15 R5 1 0.16115 0.12320 -0.12237 0.08580 0.08439 RFO step: Lambda0=1.691712395D-11 Lambda=-3.84002414D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095749 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 -0.00000 0.00000 0.00000 0.00000 2.83652 R2 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R3 2.07668 -0.00000 0.00000 -0.00000 -0.00000 2.07668 R4 2.07033 -0.00000 0.00000 -0.00000 -0.00000 2.07033 R5 2.59315 0.00000 0.00000 0.00000 0.00000 2.59316 R6 2.84139 -0.00000 0.00000 -0.00000 -0.00000 2.84139 R7 2.04790 0.00000 0.00000 -0.00000 -0.00000 2.04790 R8 2.05215 0.00000 0.00000 0.00000 0.00000 2.05215 R9 3.81904 0.00000 0.00000 0.00009 0.00009 3.81913 R10 2.06634 -0.00000 0.00000 0.00000 0.00000 2.06634 R11 2.07117 -0.00000 0.00000 -0.00000 -0.00000 2.07117 R12 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 R13 2.35147 -0.00000 0.00000 0.00001 0.00001 2.35148 R14 2.83883 -0.00001 0.00000 -0.00004 -0.00004 2.83880 R15 2.45677 0.00000 0.00000 -0.00001 -0.00001 2.45676 R16 3.22364 0.00000 0.00000 0.00007 0.00007 3.22371 R17 2.64522 0.00001 0.00000 0.00000 0.00000 2.64522 R18 2.64532 -0.00002 0.00000 -0.00003 -0.00003 2.64529 R19 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R20 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R21 2.05291 0.00000 0.00000 0.00000 0.00000 2.05292 R22 2.63824 0.00000 0.00000 0.00001 0.00001 2.63825 R23 2.05021 -0.00000 0.00000 0.00000 0.00000 2.05021 R24 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 R25 3.32803 -0.00000 0.00000 -0.00000 -0.00000 3.32803 R26 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R27 2.04749 0.00000 0.00000 0.00000 0.00000 2.04749 R28 3.43929 0.00000 0.00000 0.00002 0.00002 3.43930 R29 1.89560 0.00000 0.00000 0.00001 0.00001 1.89561 A1 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A2 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A3 1.92895 0.00000 0.00000 -0.00001 -0.00001 1.92894 A4 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A5 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A6 1.87091 0.00000 0.00000 0.00001 0.00001 1.87092 A7 2.11796 -0.00000 0.00000 -0.00000 -0.00000 2.11796 A8 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A9 2.12329 0.00000 0.00000 -0.00000 -0.00000 2.12329 A10 2.11717 -0.00000 0.00000 0.00003 0.00003 2.11720 A11 2.11706 0.00000 0.00000 -0.00002 -0.00002 2.11704 A12 1.36097 -0.00000 0.00000 -0.00014 -0.00014 1.36083 A13 2.03694 -0.00000 0.00000 0.00001 0.00001 2.03694 A14 1.70031 0.00000 0.00000 0.00002 0.00002 1.70033 A15 1.80297 0.00000 0.00000 0.00006 0.00006 1.80303 A16 1.96112 0.00000 0.00000 -0.00000 -0.00000 1.96112 A17 1.93376 -0.00000 0.00000 -0.00001 -0.00001 1.93375 A18 1.91698 0.00000 0.00000 0.00000 0.00000 1.91699 A19 1.89258 0.00000 0.00000 0.00001 0.00001 1.89259 A20 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A21 1.86527 0.00000 0.00000 0.00000 0.00000 1.86528 A22 2.11527 -0.00003 0.00000 -0.00009 -0.00009 2.11517 A23 2.15911 0.00000 0.00000 0.00002 0.00002 2.15912 A24 2.00881 0.00003 0.00000 0.00008 0.00008 2.00889 A25 1.52655 -0.00000 0.00000 0.00001 0.00001 1.52656 A26 2.12225 0.00003 0.00000 0.00008 0.00008 2.12233 A27 2.06136 -0.00003 0.00000 -0.00012 -0.00012 2.06124 A28 2.09958 0.00001 0.00000 0.00003 0.00003 2.09961 A29 2.08268 0.00000 0.00000 -0.00002 -0.00002 2.08267 A30 2.08963 -0.00001 0.00000 -0.00002 -0.00002 2.08960 A31 2.11087 0.00001 0.00000 0.00004 0.00004 2.11091 A32 2.09504 0.00000 0.00000 0.00000 0.00000 2.09505 A33 2.10387 -0.00000 0.00000 -0.00000 -0.00000 2.10387 A34 2.08427 0.00000 0.00000 -0.00000 -0.00000 2.08427 A35 2.11167 0.00000 0.00000 -0.00001 -0.00001 2.11167 A36 2.07683 0.00000 0.00000 0.00001 0.00001 2.07684 A37 2.09468 -0.00000 0.00000 -0.00000 -0.00000 2.09468 A38 2.08099 0.00000 0.00000 0.00000 0.00000 2.08100 A39 2.11899 -0.00000 0.00000 -0.00001 -0.00001 2.11898 A40 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08321 A41 2.07747 0.00000 0.00000 -0.00001 -0.00001 2.07746 A42 2.08454 0.00000 0.00000 0.00001 0.00001 2.08455 A43 2.12117 -0.00000 0.00000 -0.00001 -0.00001 2.12117 A44 1.82611 -0.00000 0.00000 -0.00001 -0.00001 1.82610 A45 2.85203 0.00000 0.00000 0.00001 0.00001 2.85204 A46 1.62332 -0.00000 0.00000 0.00000 0.00000 1.62332 A47 1.47277 0.00000 0.00000 0.00004 0.00004 1.47282 A48 2.44014 -0.00000 0.00000 -0.00006 -0.00006 2.44008 D1 -0.11981 0.00000 0.00000 -0.00002 -0.00002 -0.11983 D2 3.07412 0.00000 0.00000 0.00004 0.00004 3.07416 D3 1.98915 0.00000 0.00000 -0.00002 -0.00002 1.98913 D4 -1.10010 0.00000 0.00000 0.00004 0.00004 -1.10006 D5 -2.23116 0.00000 0.00000 -0.00001 -0.00001 -2.23117 D6 0.96278 0.00000 0.00000 0.00004 0.00004 0.96282 D7 -0.05807 0.00000 0.00000 0.00007 0.00007 -0.05801 D8 -3.02826 -0.00000 0.00000 -0.00001 -0.00001 -3.02827 D9 1.53776 -0.00000 0.00000 -0.00000 -0.00000 1.53776 D10 3.02869 -0.00000 0.00000 0.00001 0.00001 3.02870 D11 0.05850 -0.00000 0.00000 -0.00007 -0.00007 0.05844 D12 -1.65866 -0.00000 0.00000 -0.00006 -0.00006 -1.65872 D13 -3.09349 -0.00000 0.00000 -0.00003 -0.00003 -3.09352 D14 -0.97342 -0.00000 0.00000 -0.00003 -0.00003 -0.97345 D15 1.08332 -0.00000 0.00000 -0.00003 -0.00003 1.08329 D16 0.10061 -0.00000 0.00000 0.00002 0.00002 0.10064 D17 2.22069 -0.00000 0.00000 0.00003 0.00003 2.22071 D18 -2.00576 -0.00000 0.00000 0.00003 0.00003 -2.00573 D19 2.97116 0.00000 0.00000 0.00070 0.00070 2.97186 D20 1.56792 0.00000 0.00000 0.00055 0.00055 1.56847 D21 -1.20837 0.00000 0.00000 0.00072 0.00072 -1.20765 D22 -2.61161 0.00000 0.00000 0.00057 0.00057 -2.61104 D23 0.88202 0.00000 0.00000 0.00075 0.00075 0.88277 D24 -0.52122 0.00000 0.00000 0.00060 0.00060 -0.52062 D25 -3.13902 -0.00000 0.00000 -0.00011 -0.00011 -3.13913 D26 0.00358 -0.00000 0.00000 -0.00013 -0.00013 0.00346 D27 3.13385 0.00000 0.00000 0.00096 0.00096 3.13481 D28 -0.00767 0.00000 0.00000 0.00088 0.00088 -0.00678 D29 -0.00868 0.00000 0.00000 0.00098 0.00098 -0.00770 D30 3.13300 0.00000 0.00000 0.00090 0.00090 3.13389 D31 0.00137 0.00000 0.00000 0.00016 0.00016 0.00152 D32 -3.13927 0.00000 0.00000 0.00014 0.00014 -3.13913 D33 -0.01724 0.00000 0.00000 0.00005 0.00005 -0.01719 D34 -0.00058 -0.00000 0.00000 -0.00005 -0.00005 -0.00063 D35 -3.14149 -0.00000 0.00000 -0.00007 -0.00007 -3.14155 D36 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D37 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D38 -3.14130 0.00000 0.00000 0.00003 0.00003 -3.14127 D39 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D40 0.00037 -0.00000 0.00000 -0.00005 -0.00005 0.00032 D41 -3.14071 -0.00000 0.00000 -0.00007 -0.00007 -3.14078 D42 3.14102 0.00000 0.00000 0.00003 0.00003 3.14105 D43 -0.00037 0.00000 0.00000 0.00002 0.00002 -0.00035 D44 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00014 D45 -3.14127 -0.00000 0.00000 0.00001 0.00001 -3.14126 D46 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D47 0.00031 -0.00000 0.00000 -0.00003 -0.00003 0.00029 D48 0.00026 -0.00000 0.00000 -0.00002 -0.00002 0.00024 D49 -3.14108 -0.00000 0.00000 -0.00003 -0.00003 -3.14111 D50 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D51 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D52 0.00033 -0.00000 0.00000 -0.00002 -0.00002 0.00031 D53 -3.14125 -0.00000 0.00000 -0.00002 -0.00002 -3.14127 D54 -0.00043 0.00000 0.00000 0.00005 0.00005 -0.00038 D55 3.14064 0.00000 0.00000 0.00007 0.00007 3.14071 D56 3.14118 0.00000 0.00000 0.00004 0.00004 3.14122 D57 -0.00094 0.00000 0.00000 0.00006 0.00006 -0.00087 D58 -1.43371 -0.00000 0.00000 -0.00023 -0.00023 -1.43394 D59 -0.00875 -0.00000 0.00000 -0.00009 -0.00009 -0.00883 D60 2.87088 0.00000 0.00000 0.00003 0.00003 2.87091 D61 0.01610 -0.00000 0.00000 0.00002 0.00002 0.01612 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003622 0.001800 NO RMS Displacement 0.000957 0.001200 YES Predicted change in Energy=-1.919166D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015534 -0.025498 0.015323 2 6 0 -0.010087 -0.004757 1.516191 3 6 0 1.164363 -0.003817 2.225914 4 1 0 2.123933 -0.071674 1.726880 5 1 0 1.169590 -0.093815 3.308116 6 6 0 -1.346880 -0.055359 2.202651 7 1 0 -1.258782 0.012091 3.290470 8 1 0 -1.993359 0.759014 1.856082 9 1 0 -1.858040 -0.995937 1.954602 10 1 0 0.990441 0.082391 -0.397167 11 1 0 -0.443447 -0.970803 -0.346536 12 1 0 -0.640169 0.784229 -0.377680 13 6 0 0.308485 4.115749 3.064152 14 8 0 -0.247387 3.293200 3.814367 15 6 0 0.252508 5.589773 3.348416 16 6 0 0.881418 6.521941 2.514780 17 1 0 1.423138 6.173843 1.642516 18 6 0 0.804445 7.880703 2.815609 19 1 0 1.291059 8.608485 2.172406 20 6 0 0.104923 8.319623 3.941270 21 1 0 0.040332 9.375471 4.182247 22 6 0 -0.516299 7.377084 4.761656 23 17 0 -1.400491 7.923837 6.183203 24 6 0 -0.451745 6.016696 4.480352 25 1 0 -0.932626 5.283080 5.116358 26 8 0 0.969474 3.785054 1.994624 27 8 0 0.852558 1.970153 1.924838 28 1 0 0.324966 2.069963 2.772137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501021 0.000000 3 C 2.505861 1.372240 0.000000 4 H 2.740233 2.145439 1.083703 0.000000 5 H 3.500239 2.147223 1.085950 1.847043 0.000000 6 C 2.560816 1.503597 2.511880 3.503308 2.748845 7 H 3.503379 2.169698 2.646727 3.727545 2.430744 8 H 2.813476 2.152264 3.269541 4.202241 3.583291 9 H 2.845590 2.142329 3.192622 4.094170 3.436912 10 H 1.092599 2.160923 2.630254 2.412492 3.713794 11 H 1.098933 2.142614 3.183962 3.420369 4.089924 12 H 1.095572 2.146218 3.264362 3.577989 4.198962 13 C 5.152695 4.413189 4.290220 4.755908 4.303655 14 O 5.049777 4.026717 3.922568 4.615532 3.706209 15 C 6.535489 5.892773 5.777520 6.179287 5.757242 16 C 7.065462 6.662563 6.538273 6.755767 6.669381 17 H 6.568817 6.343909 6.210539 6.285278 6.490150 18 C 8.427454 8.033208 7.914729 8.134291 7.998052 19 H 8.994768 8.735647 8.613400 8.731399 8.776937 20 C 9.223264 8.671190 8.564140 8.910319 8.504136 21 H 10.283219 9.751876 9.646851 9.980921 9.576362 22 C 8.807761 8.079658 7.983252 8.465500 7.795469 23 Cl 10.156415 9.304666 9.224223 9.808597 8.896863 24 C 7.525613 6.726009 6.628790 7.161282 6.429713 25 H 7.419071 6.463242 6.379914 7.035944 6.049798 26 O 4.405471 3.943489 3.800923 4.034701 4.100114 27 O 2.895246 2.193494 2.020996 2.413429 2.504782 28 H 3.479500 2.448290 2.302935 2.985876 2.383820 6 7 8 9 10 6 C 0.000000 7 H 1.093462 0.000000 8 H 1.096016 1.776223 0.000000 9 H 1.098863 1.777575 1.762915 0.000000 10 H 3.498728 4.320024 3.799738 3.848045 0.000000 11 H 2.855273 3.854693 3.200940 2.701285 1.779836 12 H 2.804008 3.799237 2.611791 3.176750 1.775343 13 C 4.569524 4.398585 4.245655 5.661648 5.358523 14 O 3.875482 3.473192 3.647657 4.944656 5.438615 15 C 5.978154 5.779091 5.532379 7.054694 6.701133 16 C 6.951518 6.896397 6.473759 8.021029 7.068176 17 H 6.840300 6.919222 6.406125 7.891088 6.438425 18 C 8.245301 8.148463 7.711475 9.307250 8.436243 19 H 9.056590 9.036025 8.514791 10.109856 8.909958 20 C 8.675877 8.443832 8.118719 9.725210 9.351907 21 H 9.735692 9.495043 9.153703 10.776471 10.403609 22 C 7.904402 7.547104 7.377189 8.932373 9.060699 23 Cl 8.917131 8.425182 8.391076 9.881941 10.512187 24 C 6.546681 6.174334 6.075079 7.585123 7.815757 25 H 6.095918 5.587805 5.676418 7.090778 7.819482 26 O 4.489715 4.569419 4.237274 5.554665 4.408039 27 O 3.002899 3.186960 3.093676 4.018198 2.995724 28 H 2.763399 2.647973 2.816448 3.851444 3.799709 11 12 13 14 15 11 H 0.000000 12 H 1.766298 0.000000 13 C 6.170187 4.883153 0.000000 14 O 5.960980 4.901273 1.244348 0.000000 15 C 7.561626 6.146049 1.502227 2.396091 0.000000 16 C 8.129182 6.603248 2.533737 3.658947 1.399790 17 H 7.647642 6.114439 2.738476 3.975637 2.149792 18 C 9.481854 7.914793 3.805606 4.811346 2.415963 19 H 10.055662 8.452903 4.684586 5.771924 3.402089 20 C 10.246853 8.717262 4.299224 5.040352 2.797380 21 H 11.304393 9.750152 5.383932 6.100175 3.882242 22 C 9.787040 8.360255 3.768036 4.200926 2.404744 23 Cl 11.075560 9.726113 5.210625 5.327647 4.026944 24 C 8.492588 7.142456 2.489411 2.811178 1.399826 25 H 8.318266 7.107014 2.667315 2.474743 2.150401 26 O 5.485941 4.150148 1.300060 2.243688 2.367235 27 O 3.935479 2.989355 2.489505 2.555514 3.935516 28 H 4.422990 3.536375 2.066587 1.705913 3.567409 16 17 18 19 20 16 C 0.000000 17 H 1.084194 0.000000 18 C 1.393793 2.161550 0.000000 19 H 2.153763 2.495137 1.086356 0.000000 20 C 2.422701 3.409741 1.396100 2.149242 0.000000 21 H 3.410353 4.314256 2.164694 2.488383 1.084923 22 C 2.780888 3.865002 2.405223 3.389264 1.395467 23 Cl 4.541998 5.626117 4.025456 4.878492 2.729319 24 C 2.428182 3.404877 2.797125 3.883472 2.429807 25 H 3.404959 4.290765 3.880530 4.966886 3.417299 26 O 2.787268 2.456848 4.180382 4.837407 5.009909 27 O 4.589949 4.251621 5.977491 6.657404 6.703784 28 H 4.493993 4.395891 5.830651 6.636662 6.361881 21 22 23 24 25 21 H 0.000000 22 C 2.153858 0.000000 23 Cl 2.861300 1.761116 0.000000 24 C 3.407694 1.390668 2.727088 0.000000 25 H 4.308930 2.164254 2.886287 1.083487 0.000000 26 O 6.074682 4.771443 6.347476 3.630280 3.950607 27 O 7.784237 6.257492 7.658737 4.960480 4.934386 28 H 7.445796 5.729873 6.991452 4.370123 4.171454 26 27 28 26 O 0.000000 27 O 1.820001 0.000000 28 H 1.990340 1.003111 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.199942 0.631716 -0.953718 2 6 0 4.561022 -0.415558 -0.088812 3 6 0 4.355337 -0.206252 1.251683 4 1 0 4.695612 0.700006 1.738839 5 1 0 3.989977 -0.999593 1.896981 6 6 0 4.222294 -1.725825 -0.743997 7 1 0 3.717993 -2.414583 -0.060657 8 1 0 3.577847 -1.569422 -1.616623 9 1 0 5.139772 -2.209074 -1.107598 10 1 0 5.348465 1.570266 -0.414425 11 1 0 6.175042 0.277241 -1.315908 12 1 0 4.580556 0.832328 -1.834850 13 6 0 0.206110 0.216051 0.245919 14 8 0 0.600398 -0.954239 0.398755 15 6 0 -1.253173 0.529367 0.075579 16 6 0 -1.706931 1.843315 -0.088912 17 1 0 -0.989578 2.656250 -0.093219 18 6 0 -3.070056 2.089452 -0.243714 19 1 0 -3.427819 3.107252 -0.371223 20 6 0 -3.986488 1.036268 -0.236471 21 1 0 -5.049069 1.219561 -0.356398 22 6 0 -3.517261 -0.267547 -0.071476 23 17 0 -4.667800 -1.600846 -0.061481 24 6 0 -2.161669 -0.535555 0.085040 25 1 0 -1.795204 -1.546985 0.214099 26 8 0 0.998224 1.246583 0.219173 27 8 0 2.665105 0.550982 0.442897 28 1 0 2.184436 -0.328050 0.492827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913066 0.1831052 0.1669117 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1019.4427653253 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 4.55D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/513582/Gau-30518.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000233 0.000005 0.000004 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1112.75046609 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000128 -0.000000213 0.000000045 2 6 0.000000606 0.000000475 -0.000000607 3 6 0.000002718 -0.000000194 -0.000002790 4 1 0.000000617 0.000000394 0.000000656 5 1 -0.000000743 -0.000000064 -0.000000122 6 6 0.000000189 -0.000000322 0.000000240 7 1 0.000000388 -0.000000153 0.000000262 8 1 0.000000119 -0.000000143 0.000000337 9 1 0.000000248 -0.000000147 0.000000325 10 1 -0.000000173 0.000000017 -0.000000089 11 1 -0.000000095 -0.000000076 0.000000138 12 1 -0.000000174 -0.000000054 0.000000127 13 6 0.000001201 -0.000000039 -0.000001003 14 8 -0.000000221 0.000000743 0.000000087 15 6 -0.000001768 -0.000001151 0.000000452 16 6 0.000000701 0.000005187 -0.000001154 17 1 -0.000001040 0.000000735 0.000000543 18 6 -0.000000673 0.000000091 0.000000441 19 1 -0.000000564 0.000000164 -0.000000294 20 6 -0.000000247 0.000000107 -0.000000050 21 1 -0.000000329 0.000000023 -0.000000031 22 6 -0.000000111 -0.000000019 0.000000297 23 17 0.000000212 -0.000000140 0.000000197 24 6 0.000002357 -0.000000837 -0.000000951 25 1 -0.000000699 0.000000838 0.000000465 26 8 0.000002247 -0.000005067 -0.000002415 27 8 -0.000005706 -0.000000151 0.000004756 28 1 0.000001070 -0.000000002 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005706 RMS 0.000001380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008134 RMS 0.000001404 Search for a saddle point. Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04018 0.00132 0.00157 0.00185 0.00235 Eigenvalues --- 0.00289 0.00350 0.01154 0.01177 0.01669 Eigenvalues --- 0.01751 0.01822 0.02110 0.02203 0.02281 Eigenvalues --- 0.02396 0.02520 0.02616 0.02782 0.03015 Eigenvalues --- 0.03337 0.03891 0.04190 0.04312 0.05676 Eigenvalues --- 0.05728 0.05935 0.05990 0.06218 0.07121 Eigenvalues --- 0.07801 0.08734 0.10992 0.11312 0.11924 Eigenvalues --- 0.12561 0.12631 0.12777 0.13257 0.14349 Eigenvalues --- 0.14417 0.14834 0.15007 0.15939 0.18352 Eigenvalues --- 0.18749 0.18806 0.19574 0.20441 0.20615 Eigenvalues --- 0.21238 0.24681 0.26016 0.29891 0.30596 Eigenvalues --- 0.31982 0.32539 0.33322 0.33451 0.34251 Eigenvalues --- 0.34386 0.34941 0.35147 0.36118 0.36548 Eigenvalues --- 0.36566 0.36737 0.37136 0.37213 0.37985 Eigenvalues --- 0.42251 0.42990 0.46977 0.47347 0.47823 Eigenvalues --- 0.51385 0.54680 0.67868 Eigenvectors required to have negative eigenvalues: R9 R28 A12 A47 A48 1 -0.65232 0.59592 -0.18303 -0.17631 0.17626 A46 A14 R16 A15 R5 1 0.16115 0.12323 -0.12235 0.08587 0.08439 RFO step: Lambda0=3.820745803D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040001 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 0.00000 0.00000 0.00000 0.00000 2.83652 R2 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R3 2.07668 0.00000 0.00000 -0.00000 -0.00000 2.07668 R4 2.07033 0.00000 0.00000 -0.00000 -0.00000 2.07033 R5 2.59316 -0.00000 0.00000 0.00000 0.00000 2.59316 R6 2.84139 0.00000 0.00000 0.00000 0.00000 2.84139 R7 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R8 2.05215 -0.00000 0.00000 0.00000 0.00000 2.05215 R9 3.81913 0.00000 0.00000 0.00004 0.00004 3.81917 R10 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 R11 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 R12 2.07655 -0.00000 0.00000 -0.00000 -0.00000 2.07655 R13 2.35148 0.00000 0.00000 0.00000 0.00000 2.35148 R14 2.83880 0.00000 0.00000 0.00001 0.00001 2.83881 R15 2.45676 0.00000 0.00000 -0.00000 -0.00000 2.45676 R16 3.22371 0.00000 0.00000 0.00003 0.00003 3.22374 R17 2.64522 0.00000 0.00000 0.00001 0.00001 2.64523 R18 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R19 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R20 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R21 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R22 2.63825 -0.00000 0.00000 -0.00000 -0.00000 2.63825 R23 2.05021 0.00000 0.00000 -0.00000 -0.00000 2.05021 R24 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R25 3.32803 -0.00000 0.00000 0.00000 0.00000 3.32803 R26 2.62798 -0.00000 0.00000 0.00000 0.00000 2.62798 R27 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R28 3.43930 -0.00000 0.00000 -0.00000 -0.00000 3.43930 R29 1.89561 -0.00000 0.00000 0.00001 0.00001 1.89561 A1 1.95281 0.00000 0.00000 -0.00000 -0.00000 1.95281 A2 1.92042 -0.00000 0.00000 -0.00000 -0.00000 1.92042 A3 1.92894 0.00000 0.00000 -0.00000 -0.00000 1.92894 A4 1.89562 0.00000 0.00000 -0.00000 -0.00000 1.89562 A5 1.89287 -0.00000 0.00000 0.00000 0.00000 1.89287 A6 1.87092 0.00000 0.00000 0.00000 0.00000 1.87092 A7 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A8 2.04071 -0.00000 0.00000 0.00000 0.00000 2.04071 A9 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A10 2.11720 0.00000 0.00000 0.00002 0.00002 2.11722 A11 2.11704 -0.00000 0.00000 -0.00002 -0.00002 2.11701 A12 1.36083 -0.00000 0.00000 -0.00008 -0.00008 1.36075 A13 2.03694 0.00000 0.00000 0.00000 0.00000 2.03695 A14 1.70033 0.00000 0.00000 0.00000 0.00000 1.70033 A15 1.80303 0.00000 0.00000 0.00004 0.00004 1.80307 A16 1.96112 -0.00000 0.00000 -0.00000 -0.00000 1.96111 A17 1.93375 -0.00000 0.00000 -0.00000 -0.00000 1.93375 A18 1.91699 0.00000 0.00000 0.00000 0.00000 1.91699 A19 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A20 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A21 1.86528 0.00000 0.00000 0.00000 0.00000 1.86528 A22 2.11517 -0.00001 0.00000 -0.00002 -0.00002 2.11516 A23 2.15912 -0.00000 0.00000 -0.00001 -0.00001 2.15912 A24 2.00889 0.00001 0.00000 0.00002 0.00002 2.00891 A25 1.52656 0.00000 0.00000 0.00002 0.00002 1.52658 A26 2.12233 0.00001 0.00000 0.00003 0.00003 2.12236 A27 2.06124 -0.00001 0.00000 -0.00001 -0.00001 2.06123 A28 2.09961 -0.00000 0.00000 -0.00001 -0.00001 2.09960 A29 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A30 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A31 2.11091 -0.00000 0.00000 -0.00001 -0.00001 2.11091 A32 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A33 2.10387 0.00000 0.00000 0.00000 0.00000 2.10387 A34 2.08427 -0.00000 0.00000 -0.00000 -0.00000 2.08427 A35 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A36 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A37 2.09468 0.00000 0.00000 0.00000 0.00000 2.09468 A38 2.08100 -0.00000 0.00000 0.00000 0.00000 2.08100 A39 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A40 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A41 2.07746 0.00000 0.00000 0.00001 0.00001 2.07747 A42 2.08455 0.00000 0.00000 0.00000 0.00000 2.08456 A43 2.12117 -0.00000 0.00000 -0.00001 -0.00001 2.12116 A44 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 A45 2.85204 0.00000 0.00000 -0.00001 -0.00001 2.85202 A46 1.62332 0.00000 0.00000 0.00003 0.00003 1.62335 A47 1.47282 -0.00000 0.00000 0.00003 0.00003 1.47285 A48 2.44008 -0.00000 0.00000 -0.00005 -0.00005 2.44002 D1 -0.11983 -0.00000 0.00000 -0.00005 -0.00005 -0.11987 D2 3.07416 0.00000 0.00000 -0.00000 -0.00000 3.07416 D3 1.98913 -0.00000 0.00000 -0.00005 -0.00005 1.98909 D4 -1.10006 0.00000 0.00000 -0.00001 -0.00001 -1.10007 D5 -2.23117 0.00000 0.00000 -0.00004 -0.00004 -2.23121 D6 0.96282 0.00000 0.00000 -0.00000 -0.00000 0.96282 D7 -0.05801 0.00000 0.00000 0.00004 0.00004 -0.05797 D8 -3.02827 -0.00000 0.00000 -0.00000 -0.00000 -3.02827 D9 1.53776 -0.00000 0.00000 -0.00001 -0.00001 1.53775 D10 3.02870 -0.00000 0.00000 -0.00000 -0.00000 3.02870 D11 0.05844 -0.00000 0.00000 -0.00005 -0.00005 0.05839 D12 -1.65872 -0.00000 0.00000 -0.00005 -0.00005 -1.65877 D13 -3.09352 -0.00000 0.00000 0.00000 0.00000 -3.09352 D14 -0.97345 -0.00000 0.00000 0.00001 0.00001 -0.97344 D15 1.08329 -0.00000 0.00000 0.00001 0.00001 1.08330 D16 0.10064 -0.00000 0.00000 0.00004 0.00004 0.10068 D17 2.22071 0.00000 0.00000 0.00005 0.00005 2.22076 D18 -2.00573 0.00000 0.00000 0.00005 0.00005 -2.00568 D19 2.97186 0.00000 0.00000 0.00057 0.00057 2.97243 D20 1.56847 0.00000 0.00000 0.00035 0.00035 1.56882 D21 -1.20765 0.00000 0.00000 0.00059 0.00059 -1.20706 D22 -2.61104 0.00000 0.00000 0.00037 0.00037 -2.61067 D23 0.88277 0.00000 0.00000 0.00061 0.00061 0.88338 D24 -0.52062 0.00000 0.00000 0.00039 0.00039 -0.52023 D25 -3.13913 -0.00000 0.00000 -0.00001 -0.00001 -3.13914 D26 0.00346 -0.00000 0.00000 -0.00002 -0.00002 0.00344 D27 3.13481 0.00000 0.00000 0.00021 0.00021 3.13502 D28 -0.00678 0.00000 0.00000 0.00022 0.00022 -0.00656 D29 -0.00770 0.00000 0.00000 0.00021 0.00021 -0.00748 D30 3.13389 0.00000 0.00000 0.00023 0.00023 3.13412 D31 0.00152 0.00000 0.00000 0.00001 0.00001 0.00153 D32 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13912 D33 -0.01719 0.00000 0.00000 0.00005 0.00005 -0.01714 D34 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D35 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D36 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14096 D37 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D38 -3.14127 -0.00000 0.00000 -0.00002 -0.00002 -3.14129 D39 0.00081 -0.00000 0.00000 -0.00003 -0.00003 0.00078 D40 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D41 -3.14078 -0.00000 0.00000 -0.00002 -0.00002 -3.14080 D42 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D43 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00033 D44 0.00014 -0.00000 0.00000 0.00001 0.00001 0.00014 D45 -3.14126 -0.00000 0.00000 0.00001 0.00001 -3.14125 D46 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D47 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D48 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D49 -3.14111 -0.00000 0.00000 -0.00001 -0.00001 -3.14111 D50 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D51 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D52 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D53 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14127 D54 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D55 3.14071 0.00000 0.00000 0.00003 0.00003 3.14073 D56 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D57 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00085 D58 -1.43394 -0.00000 0.00000 -0.00021 -0.00021 -1.43415 D59 -0.00883 0.00000 0.00000 0.00002 0.00002 -0.00882 D60 2.87091 -0.00000 0.00000 -0.00007 -0.00007 2.87084 D61 0.01612 -0.00000 0.00000 -0.00004 -0.00004 0.01608 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001614 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-2.331620D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3722 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0837 -DE/DX = 0.0 ! ! R8 R(3,5) 1.086 -DE/DX = 0.0 ! ! R9 R(3,27) 2.021 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R11 R(6,8) 1.096 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(13,14) 1.2443 -DE/DX = 0.0 ! ! R14 R(13,15) 1.5022 -DE/DX = 0.0 ! ! R15 R(13,26) 1.3001 -DE/DX = 0.0 ! ! R16 R(14,28) 1.7059 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3998 -DE/DX = 0.0 ! ! R18 R(15,24) 1.3998 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R20 R(16,18) 1.3938 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0864 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3961 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3955 -DE/DX = 0.0 ! ! R25 R(22,23) 1.7611 -DE/DX = 0.0 ! ! R26 R(22,24) 1.3907 -DE/DX = 0.0 ! ! R27 R(24,25) 1.0835 -DE/DX = 0.0 ! ! R28 R(26,27) 1.82 -DE/DX = 0.0 ! ! R29 R(27,28) 1.0031 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.8876 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0322 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5203 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.6112 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.4534 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.1958 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3499 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.924 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.6558 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3067 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.2972 -DE/DX = 0.0 ! ! A12 A(2,3,27) 77.9699 -DE/DX = 0.0 ! ! A13 A(4,3,5) 116.7083 -DE/DX = 0.0 ! ! A14 A(4,3,27) 97.4216 -DE/DX = 0.0 ! ! A15 A(5,3,27) 103.3059 -DE/DX = 0.0 ! ! A16 A(2,6,7) 112.3636 -DE/DX = 0.0 ! ! A17 A(2,6,8) 110.7959 -DE/DX = 0.0 ! ! A18 A(2,6,9) 109.8352 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.4372 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.3514 -DE/DX = 0.0 ! ! A21 A(8,6,9) 106.8725 -DE/DX = 0.0 ! ! A22 A(14,13,15) 121.1906 -DE/DX = 0.0 ! ! A23 A(14,13,26) 123.7086 -DE/DX = 0.0 ! ! A24 A(15,13,26) 115.1008 -DE/DX = 0.0 ! ! A25 A(13,14,28) 87.4652 -DE/DX = 0.0 ! ! A26 A(13,15,16) 121.6007 -DE/DX = 0.0 ! ! A27 A(13,15,24) 118.1004 -DE/DX = 0.0 ! ! A28 A(16,15,24) 120.2989 -DE/DX = 0.0 ! ! A29 A(15,16,17) 119.3281 -DE/DX = 0.0 ! ! A30 A(15,16,18) 119.7255 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.9463 -DE/DX = 0.0 ! ! A32 A(16,18,19) 120.0374 -DE/DX = 0.0 ! ! A33 A(16,18,20) 120.543 -DE/DX = 0.0 ! ! A34 A(19,18,20) 119.4197 -DE/DX = 0.0 ! ! A35 A(18,20,21) 120.9896 -DE/DX = 0.0 ! ! A36 A(18,20,22) 118.9941 -DE/DX = 0.0 ! ! A37 A(21,20,22) 120.0162 -DE/DX = 0.0 ! ! A38 A(20,22,23) 119.2322 -DE/DX = 0.0 ! ! A39 A(20,22,24) 121.4087 -DE/DX = 0.0 ! ! A40 A(23,22,24) 119.3591 -DE/DX = 0.0 ! ! A41 A(15,24,22) 119.0298 -DE/DX = 0.0 ! ! A42 A(15,24,25) 119.4361 -DE/DX = 0.0 ! ! A43 A(22,24,25) 121.534 -DE/DX = 0.0 ! ! A44 A(13,26,27) 104.6278 -DE/DX = 0.0 ! ! A45 A(3,27,26) 163.4096 -DE/DX = 0.0 ! ! A46 A(3,27,28) 93.0092 -DE/DX = 0.0 ! ! A47 A(26,27,28) 84.3862 -DE/DX = 0.0 ! ! A48 A(14,28,27) 139.8061 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -6.8657 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) 176.1365 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 113.969 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) -63.0288 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -127.8366 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 55.1656 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -3.3236 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -173.5071 -DE/DX = 0.0 ! ! D9 D(1,2,3,27) 88.1073 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 173.5316 -DE/DX = 0.0 ! ! D11 D(6,2,3,5) 3.3481 -DE/DX = 0.0 ! ! D12 D(6,2,3,27) -95.0375 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -177.2459 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -55.7745 -DE/DX = 0.0 ! ! D15 D(1,2,6,9) 62.0681 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) 5.7661 -DE/DX = 0.0 ! ! D17 D(3,2,6,8) 127.2375 -DE/DX = 0.0 ! ! D18 D(3,2,6,9) -114.9198 -DE/DX = 0.0 ! ! D19 D(2,3,27,26) 170.2749 -DE/DX = 0.0 ! ! D20 D(2,3,27,28) 89.8667 -DE/DX = 0.0 ! ! D21 D(4,3,27,26) -69.1932 -DE/DX = 0.0 ! ! D22 D(4,3,27,28) -149.6015 -DE/DX = 0.0 ! ! D23 D(5,3,27,26) 50.5791 -DE/DX = 0.0 ! ! D24 D(5,3,27,28) -29.8291 -DE/DX = 0.0 ! ! D25 D(15,13,14,28) -179.8588 -DE/DX = 0.0 ! ! D26 D(26,13,14,28) 0.1982 -DE/DX = 0.0 ! ! D27 D(14,13,15,16) 179.6113 -DE/DX = 0.0 ! ! D28 D(14,13,15,24) -0.3887 -DE/DX = 0.0 ! ! D29 D(26,13,15,16) -0.4411 -DE/DX = 0.0 ! ! D30 D(26,13,15,24) 179.5589 -DE/DX = 0.0 ! ! D31 D(14,13,26,27) 0.0874 -DE/DX = 0.0 ! ! D32 D(15,13,26,27) -179.8588 -DE/DX = 0.0 ! ! D33 D(13,14,28,27) -0.985 -DE/DX = 0.0 ! ! D34 D(13,15,16,17) -0.0362 -DE/DX = 0.0 ! ! D35 D(13,15,16,18) -179.9978 -DE/DX = 0.0 ! ! D36 D(24,15,16,17) 179.9638 -DE/DX = 0.0 ! ! D37 D(24,15,16,18) 0.0022 -DE/DX = 0.0 ! ! D38 D(13,15,24,22) -179.9816 -DE/DX = 0.0 ! ! D39 D(13,15,24,25) 0.0465 -DE/DX = 0.0 ! ! D40 D(16,15,24,22) 0.0183 -DE/DX = 0.0 ! ! D41 D(16,15,24,25) -179.9535 -DE/DX = 0.0 ! ! D42 D(15,16,18,19) 179.9688 -DE/DX = 0.0 ! ! D43 D(15,16,18,20) -0.0198 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 0.0078 -DE/DX = 0.0 ! ! D45 D(17,16,18,20) -179.9808 -DE/DX = 0.0 ! ! D46 D(16,18,20,21) -179.9976 -DE/DX = 0.0 ! ! D47 D(16,18,20,22) 0.0164 -DE/DX = 0.0 ! ! D48 D(19,18,20,21) 0.0137 -DE/DX = 0.0 ! ! D49 D(19,18,20,22) -179.9723 -DE/DX = 0.0 ! ! D50 D(18,20,22,23) -179.9959 -DE/DX = 0.0 ! ! D51 D(18,20,22,24) 0.0047 -DE/DX = 0.0 ! ! D52 D(21,20,22,23) 0.018 -DE/DX = 0.0 ! ! D53 D(21,20,22,24) -179.9814 -DE/DX = 0.0 ! ! D54 D(20,22,24,15) -0.0219 -DE/DX = 0.0 ! ! D55 D(20,22,24,25) 179.9493 -DE/DX = 0.0 ! ! D56 D(23,22,24,15) 179.9787 -DE/DX = 0.0 ! ! D57 D(23,22,24,25) -0.0501 -DE/DX = 0.0 ! ! D58 D(13,26,27,3) -82.1586 -DE/DX = 0.0 ! ! D59 D(13,26,27,28) -0.5062 -DE/DX = 0.0 ! ! D60 D(3,27,28,14) 164.4907 -DE/DX = 0.0 ! ! D61 D(26,27,28,14) 0.9236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015534 -0.025498 0.015323 2 6 0 -0.010087 -0.004757 1.516191 3 6 0 1.164363 -0.003817 2.225914 4 1 0 2.123933 -0.071674 1.726880 5 1 0 1.169590 -0.093815 3.308116 6 6 0 -1.346880 -0.055359 2.202651 7 1 0 -1.258782 0.012091 3.290470 8 1 0 -1.993359 0.759014 1.856082 9 1 0 -1.858040 -0.995937 1.954602 10 1 0 0.990441 0.082391 -0.397167 11 1 0 -0.443447 -0.970803 -0.346536 12 1 0 -0.640169 0.784229 -0.377680 13 6 0 0.308485 4.115749 3.064152 14 8 0 -0.247387 3.293200 3.814367 15 6 0 0.252508 5.589773 3.348416 16 6 0 0.881418 6.521941 2.514780 17 1 0 1.423138 6.173843 1.642516 18 6 0 0.804445 7.880703 2.815609 19 1 0 1.291059 8.608485 2.172406 20 6 0 0.104923 8.319623 3.941270 21 1 0 0.040332 9.375471 4.182247 22 6 0 -0.516299 7.377084 4.761656 23 17 0 -1.400491 7.923837 6.183203 24 6 0 -0.451745 6.016696 4.480352 25 1 0 -0.932626 5.283080 5.116358 26 8 0 0.969474 3.785054 1.994624 27 8 0 0.852558 1.970153 1.924838 28 1 0 0.324966 2.069963 2.772137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501021 0.000000 3 C 2.505861 1.372240 0.000000 4 H 2.740233 2.145439 1.083703 0.000000 5 H 3.500239 2.147223 1.085950 1.847043 0.000000 6 C 2.560816 1.503597 2.511880 3.503308 2.748845 7 H 3.503379 2.169698 2.646727 3.727545 2.430744 8 H 2.813476 2.152264 3.269541 4.202241 3.583291 9 H 2.845590 2.142329 3.192622 4.094170 3.436912 10 H 1.092599 2.160923 2.630254 2.412492 3.713794 11 H 1.098933 2.142614 3.183962 3.420369 4.089924 12 H 1.095572 2.146218 3.264362 3.577989 4.198962 13 C 5.152695 4.413189 4.290220 4.755908 4.303655 14 O 5.049777 4.026717 3.922568 4.615532 3.706209 15 C 6.535489 5.892773 5.777520 6.179287 5.757242 16 C 7.065462 6.662563 6.538273 6.755767 6.669381 17 H 6.568817 6.343909 6.210539 6.285278 6.490150 18 C 8.427454 8.033208 7.914729 8.134291 7.998052 19 H 8.994768 8.735647 8.613400 8.731399 8.776937 20 C 9.223264 8.671190 8.564140 8.910319 8.504136 21 H 10.283219 9.751876 9.646851 9.980921 9.576362 22 C 8.807761 8.079658 7.983252 8.465500 7.795469 23 Cl 10.156415 9.304666 9.224223 9.808597 8.896863 24 C 7.525613 6.726009 6.628790 7.161282 6.429713 25 H 7.419071 6.463242 6.379914 7.035944 6.049798 26 O 4.405471 3.943489 3.800923 4.034701 4.100114 27 O 2.895246 2.193494 2.020996 2.413429 2.504782 28 H 3.479500 2.448290 2.302935 2.985876 2.383820 6 7 8 9 10 6 C 0.000000 7 H 1.093462 0.000000 8 H 1.096016 1.776223 0.000000 9 H 1.098863 1.777575 1.762915 0.000000 10 H 3.498728 4.320024 3.799738 3.848045 0.000000 11 H 2.855273 3.854693 3.200940 2.701285 1.779836 12 H 2.804008 3.799237 2.611791 3.176750 1.775343 13 C 4.569524 4.398585 4.245655 5.661648 5.358523 14 O 3.875482 3.473192 3.647657 4.944656 5.438615 15 C 5.978154 5.779091 5.532379 7.054694 6.701133 16 C 6.951518 6.896397 6.473759 8.021029 7.068176 17 H 6.840300 6.919222 6.406125 7.891088 6.438425 18 C 8.245301 8.148463 7.711475 9.307250 8.436243 19 H 9.056590 9.036025 8.514791 10.109856 8.909958 20 C 8.675877 8.443832 8.118719 9.725210 9.351907 21 H 9.735692 9.495043 9.153703 10.776471 10.403609 22 C 7.904402 7.547104 7.377189 8.932373 9.060699 23 Cl 8.917131 8.425182 8.391076 9.881941 10.512187 24 C 6.546681 6.174334 6.075079 7.585123 7.815757 25 H 6.095918 5.587805 5.676418 7.090778 7.819482 26 O 4.489715 4.569419 4.237274 5.554665 4.408039 27 O 3.002899 3.186960 3.093676 4.018198 2.995724 28 H 2.763399 2.647973 2.816448 3.851444 3.799709 11 12 13 14 15 11 H 0.000000 12 H 1.766298 0.000000 13 C 6.170187 4.883153 0.000000 14 O 5.960980 4.901273 1.244348 0.000000 15 C 7.561626 6.146049 1.502227 2.396091 0.000000 16 C 8.129182 6.603248 2.533737 3.658947 1.399790 17 H 7.647642 6.114439 2.738476 3.975637 2.149792 18 C 9.481854 7.914793 3.805606 4.811346 2.415963 19 H 10.055662 8.452903 4.684586 5.771924 3.402089 20 C 10.246853 8.717262 4.299224 5.040352 2.797380 21 H 11.304393 9.750152 5.383932 6.100175 3.882242 22 C 9.787040 8.360255 3.768036 4.200926 2.404744 23 Cl 11.075560 9.726113 5.210625 5.327647 4.026944 24 C 8.492588 7.142456 2.489411 2.811178 1.399826 25 H 8.318266 7.107014 2.667315 2.474743 2.150401 26 O 5.485941 4.150148 1.300060 2.243688 2.367235 27 O 3.935479 2.989355 2.489505 2.555514 3.935516 28 H 4.422990 3.536375 2.066587 1.705913 3.567409 16 17 18 19 20 16 C 0.000000 17 H 1.084194 0.000000 18 C 1.393793 2.161550 0.000000 19 H 2.153763 2.495137 1.086356 0.000000 20 C 2.422701 3.409741 1.396100 2.149242 0.000000 21 H 3.410353 4.314256 2.164694 2.488383 1.084923 22 C 2.780888 3.865002 2.405223 3.389264 1.395467 23 Cl 4.541998 5.626117 4.025456 4.878492 2.729319 24 C 2.428182 3.404877 2.797125 3.883472 2.429807 25 H 3.404959 4.290765 3.880530 4.966886 3.417299 26 O 2.787268 2.456848 4.180382 4.837407 5.009909 27 O 4.589949 4.251621 5.977491 6.657404 6.703784 28 H 4.493993 4.395891 5.830651 6.636662 6.361881 21 22 23 24 25 21 H 0.000000 22 C 2.153858 0.000000 23 Cl 2.861300 1.761116 0.000000 24 C 3.407694 1.390668 2.727088 0.000000 25 H 4.308930 2.164254 2.886287 1.083487 0.000000 26 O 6.074682 4.771443 6.347476 3.630280 3.950607 27 O 7.784237 6.257492 7.658737 4.960480 4.934386 28 H 7.445796 5.729873 6.991452 4.370123 4.171454 26 27 28 26 O 0.000000 27 O 1.820001 0.000000 28 H 1.990340 1.003111 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.199942 0.631716 -0.953718 2 6 0 4.561022 -0.415558 -0.088812 3 6 0 4.355337 -0.206252 1.251683 4 1 0 4.695612 0.700006 1.738839 5 1 0 3.989977 -0.999593 1.896981 6 6 0 4.222294 -1.725825 -0.743997 7 1 0 3.717993 -2.414583 -0.060657 8 1 0 3.577847 -1.569422 -1.616623 9 1 0 5.139772 -2.209074 -1.107598 10 1 0 5.348465 1.570266 -0.414425 11 1 0 6.175042 0.277241 -1.315908 12 1 0 4.580556 0.832328 -1.834850 13 6 0 0.206110 0.216051 0.245919 14 8 0 0.600398 -0.954239 0.398755 15 6 0 -1.253173 0.529367 0.075579 16 6 0 -1.706931 1.843315 -0.088912 17 1 0 -0.989578 2.656250 -0.093219 18 6 0 -3.070056 2.089452 -0.243714 19 1 0 -3.427819 3.107252 -0.371223 20 6 0 -3.986488 1.036268 -0.236471 21 1 0 -5.049069 1.219561 -0.356398 22 6 0 -3.517261 -0.267547 -0.071476 23 17 0 -4.667800 -1.600846 -0.061481 24 6 0 -2.161669 -0.535555 0.085040 25 1 0 -1.795204 -1.546985 0.214099 26 8 0 0.998224 1.246583 0.219173 27 8 0 2.665105 0.550982 0.442897 28 1 0 2.184436 -0.328050 0.492827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913066 0.1831052 0.1669117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54361 -19.20735 -19.16496 -19.12286 -10.30078 Alpha occ. eigenvalues -- -10.25136 -10.25130 -10.22678 -10.20675 -10.20581 Alpha occ. eigenvalues -- -10.20550 -10.20242 -10.20126 -10.20091 -10.19754 Alpha occ. eigenvalues -- -9.45989 -7.22384 -7.21417 -7.21386 -1.07624 Alpha occ. eigenvalues -- -0.98712 -0.95514 -0.88742 -0.83727 -0.83333 Alpha occ. eigenvalues -- -0.76348 -0.73365 -0.71912 -0.71381 -0.63784 Alpha occ. eigenvalues -- -0.60562 -0.55915 -0.54399 -0.51409 -0.49962 Alpha occ. eigenvalues -- -0.48051 -0.47509 -0.46929 -0.46127 -0.44984 Alpha occ. eigenvalues -- -0.44274 -0.43069 -0.42908 -0.41862 -0.40794 Alpha occ. eigenvalues -- -0.39879 -0.39185 -0.38773 -0.37573 -0.37381 Alpha occ. eigenvalues -- -0.36418 -0.35377 -0.33029 -0.31919 -0.30873 Alpha occ. eigenvalues -- -0.27664 -0.26889 -0.25983 -0.25002 -0.24416 Alpha virt. eigenvalues -- -0.08557 -0.03880 -0.00852 0.00036 0.03481 Alpha virt. eigenvalues -- 0.06779 0.07119 0.11690 0.11805 0.12433 Alpha virt. eigenvalues -- 0.13584 0.14427 0.15490 0.16143 0.16702 Alpha virt. eigenvalues -- 0.16883 0.17068 0.18864 0.19481 0.19661 Alpha virt. eigenvalues -- 0.20842 0.26066 0.26679 0.28239 0.29323 Alpha virt. eigenvalues -- 0.29780 0.30772 0.33998 0.35845 0.39540 Alpha virt. eigenvalues -- 0.40629 0.41825 0.43913 0.44875 0.48109 Alpha virt. eigenvalues -- 0.48719 0.49532 0.51519 0.52689 0.53974 Alpha virt. eigenvalues -- 0.54127 0.54620 0.55428 0.56229 0.56873 Alpha virt. eigenvalues -- 0.57618 0.59700 0.60141 0.60408 0.61339 Alpha virt. eigenvalues -- 0.63449 0.63727 0.65185 0.66063 0.67335 Alpha virt. eigenvalues -- 0.69443 0.69748 0.72319 0.73243 0.75260 Alpha virt. eigenvalues -- 0.76157 0.76472 0.77212 0.80374 0.81469 Alpha virt. eigenvalues -- 0.82192 0.82364 0.83452 0.84292 0.85216 Alpha virt. eigenvalues -- 0.86101 0.87198 0.87788 0.87857 0.88390 Alpha virt. eigenvalues -- 0.90977 0.91598 0.92249 0.92481 0.93080 Alpha virt. eigenvalues -- 0.94229 0.94570 0.96032 0.97027 0.98252 Alpha virt. eigenvalues -- 0.99518 1.00942 1.04131 1.06624 1.07945 Alpha virt. eigenvalues -- 1.09354 1.10690 1.12684 1.16578 1.17822 Alpha virt. eigenvalues -- 1.19547 1.23087 1.23789 1.24850 1.26284 Alpha virt. eigenvalues -- 1.27346 1.30235 1.31485 1.36001 1.36600 Alpha virt. eigenvalues -- 1.39844 1.40883 1.42893 1.44002 1.45084 Alpha virt. eigenvalues -- 1.47145 1.47897 1.48636 1.49083 1.54367 Alpha virt. eigenvalues -- 1.55303 1.65688 1.68705 1.70843 1.71557 Alpha virt. eigenvalues -- 1.71927 1.75463 1.77344 1.78087 1.78858 Alpha virt. eigenvalues -- 1.83096 1.85056 1.86232 1.86810 1.88264 Alpha virt. eigenvalues -- 1.88926 1.90888 1.92624 1.94124 1.96112 Alpha virt. eigenvalues -- 1.98976 1.99970 2.00561 2.02339 2.03936 Alpha virt. eigenvalues -- 2.05525 2.06465 2.08672 2.13565 2.14548 Alpha virt. eigenvalues -- 2.15134 2.16185 2.18383 2.20277 2.24820 Alpha virt. eigenvalues -- 2.27318 2.28555 2.29348 2.29443 2.33988 Alpha virt. eigenvalues -- 2.37305 2.39340 2.39980 2.42647 2.48368 Alpha virt. eigenvalues -- 2.51685 2.55660 2.57052 2.60316 2.60433 Alpha virt. eigenvalues -- 2.61117 2.65574 2.70424 2.73076 2.74931 Alpha virt. eigenvalues -- 2.75738 2.78921 2.80281 2.86029 2.86498 Alpha virt. eigenvalues -- 2.92736 2.97377 3.13859 3.17268 3.40157 Alpha virt. eigenvalues -- 3.77536 3.93567 4.05621 4.09428 4.11072 Alpha virt. eigenvalues -- 4.14025 4.24211 4.25337 4.26344 4.29408 Alpha virt. eigenvalues -- 4.34908 4.45121 4.51640 4.53094 4.70579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128277 0.387745 -0.049233 -0.010013 0.005588 -0.071341 2 C 0.387745 4.637766 0.582252 -0.025537 -0.032643 0.385978 3 C -0.049233 0.582252 5.085913 0.366667 0.364268 -0.053373 4 H -0.010013 -0.025537 0.366667 0.518872 -0.035679 0.005547 5 H 0.005588 -0.032643 0.364268 -0.035679 0.530195 -0.009599 6 C -0.071341 0.385978 -0.053373 0.005547 -0.009599 5.158635 7 H 0.004624 -0.027158 -0.004991 0.000014 0.005260 0.368949 8 H -0.002614 -0.029327 0.001599 -0.000153 0.000178 0.366443 9 H -0.001621 -0.031074 -0.000059 -0.000159 0.000119 0.357838 10 H 0.369551 -0.025559 -0.005240 0.005353 0.000018 0.004593 11 H 0.360711 -0.032392 -0.000223 0.000161 -0.000163 -0.001946 12 H 0.367405 -0.028308 0.001817 0.000132 -0.000145 -0.002485 13 C 0.000020 0.000067 -0.000008 -0.000000 0.000020 0.000011 14 O 0.000007 -0.000353 -0.000400 -0.000004 0.000265 -0.000179 15 C 0.000000 0.000012 0.000016 0.000000 0.000000 -0.000002 16 C 0.000000 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 23 Cl 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 O -0.000086 0.003529 0.005560 0.000009 -0.000034 -0.000057 27 O -0.000815 -0.005807 0.008546 -0.005025 -0.004116 -0.001876 28 H -0.000061 0.004091 0.007381 0.000589 -0.000292 0.001188 7 8 9 10 11 12 1 C 0.004624 -0.002614 -0.001621 0.369551 0.360711 0.367405 2 C -0.027158 -0.029327 -0.031074 -0.025559 -0.032392 -0.028308 3 C -0.004991 0.001599 -0.000059 -0.005240 -0.000223 0.001817 4 H 0.000014 -0.000153 -0.000159 0.005353 0.000161 0.000132 5 H 0.005260 0.000178 0.000119 0.000018 -0.000163 -0.000145 6 C 0.368949 0.366443 0.357838 0.004593 -0.001946 -0.002485 7 H 0.528003 -0.025771 -0.025233 -0.000163 -0.000038 -0.000054 8 H -0.025771 0.529164 -0.030180 -0.000047 -0.000212 0.003759 9 H -0.025233 -0.030180 0.558403 -0.000049 0.002947 -0.000334 10 H -0.000163 -0.000047 -0.000049 0.530501 -0.026818 -0.024396 11 H -0.000038 -0.000212 0.002947 -0.026818 0.564727 -0.030366 12 H -0.000054 0.003759 -0.000334 -0.024396 -0.030366 0.528750 13 C -0.000026 0.000038 0.000001 0.000000 -0.000000 0.000011 14 O 0.000538 0.000278 0.000007 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 Cl -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000002 -0.000166 0.000002 -0.000011 0.000002 -0.000155 27 O -0.000564 0.000367 0.000360 0.000056 0.000535 0.000754 28 H 0.001269 -0.001042 0.000157 0.000015 -0.000001 -0.000245 13 14 15 16 17 18 1 C 0.000020 0.000007 0.000000 0.000000 0.000000 0.000000 2 C 0.000067 -0.000353 0.000012 -0.000001 -0.000000 -0.000000 3 C -0.000008 -0.000400 0.000016 -0.000001 -0.000001 -0.000000 4 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 5 H 0.000020 0.000265 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000011 -0.000179 -0.000002 0.000000 0.000000 0.000000 7 H -0.000026 0.000538 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000038 0.000278 -0.000003 0.000000 0.000000 0.000000 9 H 0.000001 0.000007 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000011 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 C 4.393770 0.452891 0.314498 -0.039105 -0.009665 0.005486 14 O 0.452891 8.225485 -0.084039 0.004173 0.000169 -0.000064 15 C 0.314498 -0.084039 4.932884 0.511820 -0.035110 -0.013983 16 C -0.039105 0.004173 0.511820 5.016277 0.355591 0.491467 17 H -0.009665 0.000169 -0.035110 0.355591 0.550789 -0.043721 18 C 0.005486 -0.000064 -0.013983 0.491467 -0.043721 4.907109 19 H -0.000164 0.000000 0.003040 -0.036657 -0.004530 0.360021 20 C 0.000468 -0.000002 -0.032374 -0.035590 0.004443 0.525117 21 H 0.000007 0.000000 0.000443 0.004368 -0.000138 -0.037996 22 C 0.005607 0.000919 -0.015820 -0.036792 0.000323 -0.022445 23 Cl -0.000120 -0.000001 0.003893 0.000548 0.000011 0.004460 24 C -0.032251 0.002837 0.476468 -0.085284 0.005860 -0.039826 25 H -0.009200 0.015255 -0.036814 0.005459 -0.000142 0.000126 26 O 0.320283 -0.092817 -0.087714 0.000810 0.011539 0.000668 27 O 0.000737 -0.038000 0.000823 -0.000049 -0.000026 -0.000000 28 H -0.015133 0.087282 0.003161 -0.000038 -0.000005 0.000003 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -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 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C -0.000164 0.000468 0.000007 0.005607 -0.000120 -0.032251 14 O 0.000000 -0.000002 0.000000 0.000919 -0.000001 0.002837 15 C 0.003040 -0.032374 0.000443 -0.015820 0.003893 0.476468 16 C -0.036657 -0.035590 0.004368 -0.036792 0.000548 -0.085284 17 H -0.004530 0.004443 -0.000138 0.000323 0.000011 0.005860 18 C 0.360021 0.525117 -0.037996 -0.022445 0.004460 -0.039826 19 H 0.578426 -0.042463 -0.005520 0.004414 -0.000157 0.000960 20 C -0.042463 4.916788 0.361784 0.526957 -0.066893 -0.043580 21 H -0.005520 0.361784 0.559382 -0.042369 -0.000307 0.004319 22 C 0.004414 0.526957 -0.042369 5.002112 0.236033 0.462039 23 Cl -0.000157 -0.066893 -0.000307 0.236033 16.913331 -0.065358 24 C 0.000960 -0.043580 0.004319 0.462039 -0.065358 5.107326 25 H 0.000017 0.004079 -0.000143 -0.045007 -0.000477 0.356547 26 O 0.000001 -0.000007 0.000000 -0.000063 0.000000 0.004986 27 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000026 28 H -0.000000 0.000000 -0.000000 -0.000002 -0.000000 -0.000198 25 26 27 28 1 C -0.000000 -0.000086 -0.000815 -0.000061 2 C -0.000000 0.003529 -0.005807 0.004091 3 C -0.000000 0.005560 0.008546 0.007381 4 H 0.000000 0.000009 -0.005025 0.000589 5 H -0.000000 -0.000034 -0.004116 -0.000292 6 C 0.000000 -0.000057 -0.001876 0.001188 7 H -0.000000 -0.000002 -0.000564 0.001269 8 H 0.000000 -0.000166 0.000367 -0.001042 9 H -0.000000 0.000002 0.000360 0.000157 10 H -0.000000 -0.000011 0.000056 0.000015 11 H -0.000000 0.000002 0.000535 -0.000001 12 H 0.000000 -0.000155 0.000754 -0.000245 13 C -0.009200 0.320283 0.000737 -0.015133 14 O 0.015255 -0.092817 -0.038000 0.087282 15 C -0.036814 -0.087714 0.000823 0.003161 16 C 0.005459 0.000810 -0.000049 -0.000038 17 H -0.000142 0.011539 -0.000026 -0.000005 18 C 0.000126 0.000668 -0.000000 0.000003 19 H 0.000017 0.000001 -0.000000 -0.000000 20 C 0.004079 -0.000007 0.000000 0.000000 21 H -0.000143 0.000000 0.000000 -0.000000 22 C -0.045007 -0.000063 0.000000 -0.000002 23 Cl -0.000477 0.000000 -0.000000 -0.000000 24 C 0.356547 0.004986 0.000026 -0.000198 25 H 0.528727 0.000314 0.000007 -0.000096 26 O 0.000314 8.250611 0.018306 -0.013429 27 O 0.000007 0.018306 8.333245 0.123515 28 H -0.000096 -0.013429 0.123515 0.358769 Mulliken charges: 1 1 C -0.488145 2 C 0.236718 3 C -0.310489 4 H 0.179225 5 H 0.176760 6 C -0.508323 7 H 0.175342 8 H 0.187691 9 H 0.168874 10 H 0.172196 11 H 0.163075 12 H 0.183863 13 C 0.611760 14 O -0.574249 15 C 0.058801 16 C -0.156996 17 H 0.164612 18 C -0.136422 19 H 0.142612 20 C -0.118727 21 H 0.156169 22 C -0.075907 23 Cl -0.024963 24 C -0.154870 25 H 0.181347 26 O -0.422079 27 O -0.430997 28 H 0.443121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030988 2 C 0.236718 3 C 0.045497 6 C 0.023585 13 C 0.611760 14 O -0.574249 15 C 0.058801 16 C 0.007616 18 C 0.006190 20 C 0.037442 22 C -0.075907 23 Cl -0.024963 24 C 0.026477 26 O -0.422079 27 O 0.012125 Electronic spatial extent (au): = 6169.3422 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4983 Y= 0.5213 Z= -0.6289 Tot= 4.5718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8283 YY= -92.2497 ZZ= -93.3126 XY= -11.9082 XZ= -0.3600 YZ= -0.5488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6352 YY= -6.7861 ZZ= -7.8491 XY= -11.9082 XZ= -0.3600 YZ= -0.5488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.0247 YYY= 5.4049 ZZZ= 5.9617 XYY= -0.0690 XXY= 17.1841 XXZ= -8.8781 XZZ= 22.6739 YZZ= -4.2860 YYZ= -1.2285 XYZ= 4.4255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6382.1802 YYYY= -887.4901 ZZZZ= -266.7458 XXXY= -123.9791 XXXZ= -20.8020 YYYX= -2.7310 YYYZ= -5.2785 ZZZX= 10.9301 ZZZY= 1.1708 XXYY= -1245.6222 XXZZ= -1181.2383 YYZZ= -206.1468 XXYZ= 3.2791 YYXZ= 7.3740 ZZXY= 13.3761 N-N= 1.019442765325D+03 E-N=-4.653387587976D+03 KE= 1.105253070719D+03 B after Tr= -0.028674 0.006580 0.032057 Rot= 0.999998 0.001191 -0.001211 0.001089 Ang= 0.23 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 C,2,B5,3,A4,4,D3,0 H,6,B6,2,A5,3,D4,0 H,6,B7,2,A6,3,D5,0 H,6,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 C,1,B12,2,A11,3,D10,0 O,13,B13,1,A12,2,D11,0 C,13,B14,14,A13,1,D12,0 C,15,B15,13,A14,14,D13,0 H,16,B16,15,A15,13,D14,0 C,16,B17,15,A16,13,D15,0 H,18,B18,16,A17,15,D16,0 C,18,B19,19,A18,16,D17,0 H,20,B20,18,A19,19,D18,0 C,20,B21,21,A20,18,D19,0 Cl,22,B22,20,A21,21,D20,0 C,15,B23,13,A22,14,D21,0 H,24,B24,15,A23,13,D22,0 O,13,B25,14,A24,15,D23,0 O,1,B26,2,A25,3,D24,0 H,27,B27,1,A26,2,D25,0 Variables: B1=1.5010207 B2=1.37223983 B3=1.08370345 B4=1.08595041 B5=1.50359658 B6=1.09346229 B7=1.09601564 B8=1.09886313 B9=1.09259897 B10=1.09893341 B11=1.09557216 B12=5.15269507 B13=1.24434808 B14=1.50222735 B15=1.39979031 B16=1.08419368 B17=1.39379307 B18=1.086356 B19=1.39610006 B20=1.08492325 B21=1.39546721 B22=1.76111577 B23=1.39982633 B24=1.08348681 B25=1.30005997 B26=2.89524633 B27=1.00311108 A1=121.3498887 A2=121.30673876 A3=121.29723194 A4=121.65575891 A5=112.36364335 A6=110.79591835 A7=109.83524652 A8=111.88762337 A9=110.03215069 A10=110.52032477 A11=52.91715322 A12=78.30920881 A13=121.19057047 A14=121.60068373 A15=119.32813436 A16=119.7255246 A17=120.03735853 A18=119.41968115 A19=120.98963502 A20=120.01623069 A21=119.23224912 A22=118.10041851 A23=119.43613888 A24=123.70859978 A25=47.92679535 A26=117.90292539 D1=-3.32357852 D2=-173.50705268 D3=173.5316234 D4=5.76613207 D5=127.23753709 D6=-114.91981129 D7=-6.86574132 D8=113.96901236 D9=-127.83664463 D10=-86.07009455 D11=-23.89417697 D12=161.26116153 D13=179.61127178 D14=-0.0361843 D15=-179.997799 D16=179.96879587 D17=179.98872604 D18=0.01372818 D19=179.98587876 D20=0.01796626 D21=-0.38874936 D22=0.04650151 D23=-179.94303919 D24=-66.8141981 D25=-36.03526892 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C11H13Cl1O3\BESSELMAN\05-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,CalcFC) Geom=Connectivit y FREQ\\C11H14O3 perbenzoic acid and isobutene conformer 2\\0,1\C,-0.0 155335628,-0.0254975384,0.0153233412\C,-0.0100870474,-0.0047567316,1.5 16190853\C,1.1643634576,-0.0038165678,2.2259142402\H,2.1239328993,-0.0 716740593,1.7268801536\H,1.1695899759,-0.0938151334,3.3081162715\C,-1. 3468795835,-0.0553586441,2.2026512115\H,-1.2587820872,0.0120915,3.2904 697147\H,-1.9933594155,0.7590144622,1.8560815226\H,-1.8580401462,-0.99 59365285,1.9546022288\H,0.9904407549,0.0823914719,-0.397166838\H,-0.44 34471965,-0.970803134,-0.3465356061\H,-0.6401690155,0.7842289658,-0.37 76803505\C,0.3084852611,4.1157487763,3.0641521691\O,-0.2473866746,3.29 32003211,3.8143671897\C,0.2525083411,5.5897730956,3.3484159428\C,0.881 4184139,6.52194061,2.5147800725\H,1.4231375279,6.1738431608,1.64251605 74\C,0.8044448084,7.8807034304,2.8156085494\H,1.2910594874,8.608485091 3,2.1724061255\C,0.1049231003,8.3196225293,3.941270484\H,0.0403315115, 9.375471362,4.182246905\C,-0.5162993597,7.3770840593,4.7616561342\Cl,- 1.4004911743,7.923836603,6.1832029167\C,-0.4517450209,6.0166956024,4.4 803515139\H,-0.9326264777,5.2830797126,5.1163581284\O,0.9694736689,3.7 850541004,1.9946236357\O,0.8525584299,1.9701529264,1.9248381577\H,0.32 49660932,2.0699630084,2.7721374611\\Version=ES64L-G16RevC.01\State=1-A \HF=-1112.7504661\RMSD=3.837e-09\RMSF=1.380e-06\Dipole=0.0610701,-1.48 1066,-1.0188286\Quadrupole=-6.6820507,13.9702166,-7.2881659,3.7622858, 1.9863303,1.7336961\PG=C01 [X(C11H13Cl1O3)]\\@ The archive entry for this job was punched. BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 1 hours 17 minutes 43.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 30.5 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:25:49 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/513582/Gau-30518.chk" -------------------------------------------------- C11H14O3 perbenzoic acid and isobutene conformer 2 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0155335628,-0.0254975384,0.0153233412 C,0,-0.0100870474,-0.0047567316,1.516190853 C,0,1.1643634576,-0.0038165678,2.2259142402 H,0,2.1239328993,-0.0716740593,1.7268801536 H,0,1.1695899759,-0.0938151334,3.3081162715 C,0,-1.3468795835,-0.0553586441,2.2026512115 H,0,-1.2587820872,0.0120915,3.2904697147 H,0,-1.9933594155,0.7590144622,1.8560815226 H,0,-1.8580401462,-0.9959365285,1.9546022288 H,0,0.9904407549,0.0823914719,-0.397166838 H,0,-0.4434471965,-0.970803134,-0.3465356061 H,0,-0.6401690155,0.7842289658,-0.3776803505 C,0,0.3084852611,4.1157487763,3.0641521691 O,0,-0.2473866746,3.2932003211,3.8143671897 C,0,0.2525083411,5.5897730956,3.3484159428 C,0,0.8814184139,6.52194061,2.5147800725 H,0,1.4231375279,6.1738431608,1.6425160574 C,0,0.8044448084,7.8807034304,2.8156085494 H,0,1.2910594874,8.6084850913,2.1724061255 C,0,0.1049231003,8.3196225293,3.941270484 H,0,0.0403315115,9.375471362,4.182246905 C,0,-0.5162993597,7.3770840593,4.7616561342 Cl,0,-1.4004911743,7.923836603,6.1832029167 C,0,-0.4517450209,6.0166956024,4.4803515139 H,0,-0.9326264777,5.2830797126,5.1163581284 O,0,0.9694736689,3.7850541004,1.9946236357 O,0,0.8525584299,1.9701529264,1.9248381577 H,0,0.3249660932,2.0699630084,2.7721374611 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3722 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5036 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0837 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.086 calculate D2E/DX2 analytically ! ! R9 R(3,27) 2.021 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0935 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.2443 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.5022 calculate D2E/DX2 analytically ! ! R15 R(13,26) 1.3001 calculate D2E/DX2 analytically ! ! R16 R(14,28) 1.7059 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3998 calculate D2E/DX2 analytically ! ! R18 R(15,24) 1.3998 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0842 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.3938 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0864 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3961 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0849 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.3955 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.7611 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.3907 calculate D2E/DX2 analytically ! ! R27 R(24,25) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.82 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.0031 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.8876 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.0322 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.5203 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.6112 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 108.4534 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.1958 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.3499 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.924 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 121.6558 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3067 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.2972 calculate D2E/DX2 analytically ! ! A12 A(2,3,27) 77.9699 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 116.7083 calculate D2E/DX2 analytically ! ! A14 A(4,3,27) 97.4216 calculate D2E/DX2 analytically ! ! A15 A(5,3,27) 103.3059 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 112.3636 calculate D2E/DX2 analytically ! ! A17 A(2,6,8) 110.7959 calculate D2E/DX2 analytically ! ! A18 A(2,6,9) 109.8352 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.4372 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 108.3514 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 106.8725 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 121.1906 calculate D2E/DX2 analytically ! ! A23 A(14,13,26) 123.7086 calculate D2E/DX2 analytically ! ! A24 A(15,13,26) 115.1008 calculate D2E/DX2 analytically ! ! A25 A(13,14,28) 87.4652 calculate D2E/DX2 analytically ! ! A26 A(13,15,16) 121.6007 calculate D2E/DX2 analytically ! ! A27 A(13,15,24) 118.1004 calculate D2E/DX2 analytically ! ! A28 A(16,15,24) 120.2989 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 119.3281 calculate D2E/DX2 analytically ! ! A30 A(15,16,18) 119.7255 calculate D2E/DX2 analytically ! ! A31 A(17,16,18) 120.9463 calculate D2E/DX2 analytically ! ! A32 A(16,18,19) 120.0374 calculate D2E/DX2 analytically ! ! A33 A(16,18,20) 120.543 calculate D2E/DX2 analytically ! ! A34 A(19,18,20) 119.4197 calculate D2E/DX2 analytically ! ! A35 A(18,20,21) 120.9896 calculate D2E/DX2 analytically ! ! A36 A(18,20,22) 118.9941 calculate D2E/DX2 analytically ! ! A37 A(21,20,22) 120.0162 calculate D2E/DX2 analytically ! ! A38 A(20,22,23) 119.2322 calculate D2E/DX2 analytically ! ! A39 A(20,22,24) 121.4087 calculate D2E/DX2 analytically ! ! A40 A(23,22,24) 119.3591 calculate D2E/DX2 analytically ! ! A41 A(15,24,22) 119.0298 calculate D2E/DX2 analytically ! ! A42 A(15,24,25) 119.4361 calculate D2E/DX2 analytically ! ! A43 A(22,24,25) 121.534 calculate D2E/DX2 analytically ! ! A44 A(13,26,27) 104.6278 calculate D2E/DX2 analytically ! ! A45 A(3,27,26) 163.4096 calculate D2E/DX2 analytically ! ! A46 A(3,27,28) 93.0092 calculate D2E/DX2 analytically ! ! A47 A(26,27,28) 84.3862 calculate D2E/DX2 analytically ! ! A48 A(14,28,27) 139.8061 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -6.8657 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,6) 176.1365 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 113.969 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,6) -63.0288 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -127.8366 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 55.1656 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -3.3236 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -173.5071 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,27) 88.1073 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,4) 173.5316 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,5) 3.3481 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,27) -95.0375 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) -177.2459 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -55.7745 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,9) 62.0681 calculate D2E/DX2 analytically ! ! D16 D(3,2,6,7) 5.7661 calculate D2E/DX2 analytically ! ! D17 D(3,2,6,8) 127.2375 calculate D2E/DX2 analytically ! ! D18 D(3,2,6,9) -114.9198 calculate D2E/DX2 analytically ! ! D19 D(2,3,27,26) 170.2749 calculate D2E/DX2 analytically ! ! D20 D(2,3,27,28) 89.8667 calculate D2E/DX2 analytically ! ! D21 D(4,3,27,26) -69.1932 calculate D2E/DX2 analytically ! ! D22 D(4,3,27,28) -149.6015 calculate D2E/DX2 analytically ! ! D23 D(5,3,27,26) 50.5791 calculate D2E/DX2 analytically ! ! D24 D(5,3,27,28) -29.8291 calculate D2E/DX2 analytically ! ! D25 D(15,13,14,28) -179.8588 calculate D2E/DX2 analytically ! ! D26 D(26,13,14,28) 0.1982 calculate D2E/DX2 analytically ! ! D27 D(14,13,15,16) 179.6113 calculate D2E/DX2 analytically ! ! D28 D(14,13,15,24) -0.3887 calculate D2E/DX2 analytically ! ! D29 D(26,13,15,16) -0.4411 calculate D2E/DX2 analytically ! ! D30 D(26,13,15,24) 179.5589 calculate D2E/DX2 analytically ! ! D31 D(14,13,26,27) 0.0874 calculate D2E/DX2 analytically ! ! D32 D(15,13,26,27) -179.8588 calculate D2E/DX2 analytically ! ! D33 D(13,14,28,27) -0.985 calculate D2E/DX2 analytically ! ! D34 D(13,15,16,17) -0.0362 calculate D2E/DX2 analytically ! ! D35 D(13,15,16,18) -179.9978 calculate D2E/DX2 analytically ! ! D36 D(24,15,16,17) 179.9638 calculate D2E/DX2 analytically ! ! D37 D(24,15,16,18) 0.0022 calculate D2E/DX2 analytically ! ! D38 D(13,15,24,22) -179.9816 calculate D2E/DX2 analytically ! ! D39 D(13,15,24,25) 0.0465 calculate D2E/DX2 analytically ! ! D40 D(16,15,24,22) 0.0183 calculate D2E/DX2 analytically ! ! D41 D(16,15,24,25) -179.9535 calculate D2E/DX2 analytically ! ! D42 D(15,16,18,19) 179.9688 calculate D2E/DX2 analytically ! ! D43 D(15,16,18,20) -0.0198 calculate D2E/DX2 analytically ! ! D44 D(17,16,18,19) 0.0078 calculate D2E/DX2 analytically ! ! D45 D(17,16,18,20) -179.9808 calculate D2E/DX2 analytically ! ! D46 D(16,18,20,21) -179.9976 calculate D2E/DX2 analytically ! ! D47 D(16,18,20,22) 0.0164 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,21) 0.0137 calculate D2E/DX2 analytically ! ! D49 D(19,18,20,22) -179.9723 calculate D2E/DX2 analytically ! ! D50 D(18,20,22,23) -179.9959 calculate D2E/DX2 analytically ! ! D51 D(18,20,22,24) 0.0047 calculate D2E/DX2 analytically ! ! D52 D(21,20,22,23) 0.018 calculate D2E/DX2 analytically ! ! D53 D(21,20,22,24) -179.9814 calculate D2E/DX2 analytically ! ! D54 D(20,22,24,15) -0.0219 calculate D2E/DX2 analytically ! ! D55 D(20,22,24,25) 179.9493 calculate D2E/DX2 analytically ! ! D56 D(23,22,24,15) 179.9787 calculate D2E/DX2 analytically ! ! D57 D(23,22,24,25) -0.0501 calculate D2E/DX2 analytically ! ! D58 D(13,26,27,3) -82.1586 calculate D2E/DX2 analytically ! ! D59 D(13,26,27,28) -0.5062 calculate D2E/DX2 analytically ! ! D60 D(3,27,28,14) 164.4907 calculate D2E/DX2 analytically ! ! D61 D(26,27,28,14) 0.9236 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015534 -0.025498 0.015323 2 6 0 -0.010087 -0.004757 1.516191 3 6 0 1.164363 -0.003817 2.225914 4 1 0 2.123933 -0.071674 1.726880 5 1 0 1.169590 -0.093815 3.308116 6 6 0 -1.346880 -0.055359 2.202651 7 1 0 -1.258782 0.012091 3.290470 8 1 0 -1.993359 0.759014 1.856082 9 1 0 -1.858040 -0.995937 1.954602 10 1 0 0.990441 0.082391 -0.397167 11 1 0 -0.443447 -0.970803 -0.346536 12 1 0 -0.640169 0.784229 -0.377680 13 6 0 0.308485 4.115749 3.064152 14 8 0 -0.247387 3.293200 3.814367 15 6 0 0.252508 5.589773 3.348416 16 6 0 0.881418 6.521941 2.514780 17 1 0 1.423138 6.173843 1.642516 18 6 0 0.804445 7.880703 2.815609 19 1 0 1.291059 8.608485 2.172406 20 6 0 0.104923 8.319623 3.941270 21 1 0 0.040332 9.375471 4.182247 22 6 0 -0.516299 7.377084 4.761656 23 17 0 -1.400491 7.923837 6.183203 24 6 0 -0.451745 6.016696 4.480352 25 1 0 -0.932626 5.283080 5.116358 26 8 0 0.969474 3.785054 1.994624 27 8 0 0.852558 1.970153 1.924838 28 1 0 0.324966 2.069963 2.772137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501021 0.000000 3 C 2.505861 1.372240 0.000000 4 H 2.740233 2.145439 1.083703 0.000000 5 H 3.500239 2.147223 1.085950 1.847043 0.000000 6 C 2.560816 1.503597 2.511880 3.503308 2.748845 7 H 3.503379 2.169698 2.646727 3.727545 2.430744 8 H 2.813476 2.152264 3.269541 4.202241 3.583291 9 H 2.845590 2.142329 3.192622 4.094170 3.436912 10 H 1.092599 2.160923 2.630254 2.412492 3.713794 11 H 1.098933 2.142614 3.183962 3.420369 4.089924 12 H 1.095572 2.146218 3.264362 3.577989 4.198962 13 C 5.152695 4.413189 4.290220 4.755908 4.303655 14 O 5.049777 4.026717 3.922568 4.615532 3.706209 15 C 6.535489 5.892773 5.777520 6.179287 5.757242 16 C 7.065462 6.662563 6.538273 6.755767 6.669381 17 H 6.568817 6.343909 6.210539 6.285278 6.490150 18 C 8.427454 8.033208 7.914729 8.134291 7.998052 19 H 8.994768 8.735647 8.613400 8.731399 8.776937 20 C 9.223264 8.671190 8.564140 8.910319 8.504136 21 H 10.283219 9.751876 9.646851 9.980921 9.576362 22 C 8.807761 8.079658 7.983252 8.465500 7.795469 23 Cl 10.156415 9.304666 9.224223 9.808597 8.896863 24 C 7.525613 6.726009 6.628790 7.161282 6.429713 25 H 7.419071 6.463242 6.379914 7.035944 6.049798 26 O 4.405471 3.943489 3.800923 4.034701 4.100114 27 O 2.895246 2.193494 2.020996 2.413429 2.504782 28 H 3.479500 2.448290 2.302935 2.985876 2.383820 6 7 8 9 10 6 C 0.000000 7 H 1.093462 0.000000 8 H 1.096016 1.776223 0.000000 9 H 1.098863 1.777575 1.762915 0.000000 10 H 3.498728 4.320024 3.799738 3.848045 0.000000 11 H 2.855273 3.854693 3.200940 2.701285 1.779836 12 H 2.804008 3.799237 2.611791 3.176750 1.775343 13 C 4.569524 4.398585 4.245655 5.661648 5.358523 14 O 3.875482 3.473192 3.647657 4.944656 5.438615 15 C 5.978154 5.779091 5.532379 7.054694 6.701133 16 C 6.951518 6.896397 6.473759 8.021029 7.068176 17 H 6.840300 6.919222 6.406125 7.891088 6.438425 18 C 8.245301 8.148463 7.711475 9.307250 8.436243 19 H 9.056590 9.036025 8.514791 10.109856 8.909958 20 C 8.675877 8.443832 8.118719 9.725210 9.351907 21 H 9.735692 9.495043 9.153703 10.776471 10.403609 22 C 7.904402 7.547104 7.377189 8.932373 9.060699 23 Cl 8.917131 8.425182 8.391076 9.881941 10.512187 24 C 6.546681 6.174334 6.075079 7.585123 7.815757 25 H 6.095918 5.587805 5.676418 7.090778 7.819482 26 O 4.489715 4.569419 4.237274 5.554665 4.408039 27 O 3.002899 3.186960 3.093676 4.018198 2.995724 28 H 2.763399 2.647973 2.816448 3.851444 3.799709 11 12 13 14 15 11 H 0.000000 12 H 1.766298 0.000000 13 C 6.170187 4.883153 0.000000 14 O 5.960980 4.901273 1.244348 0.000000 15 C 7.561626 6.146049 1.502227 2.396091 0.000000 16 C 8.129182 6.603248 2.533737 3.658947 1.399790 17 H 7.647642 6.114439 2.738476 3.975637 2.149792 18 C 9.481854 7.914793 3.805606 4.811346 2.415963 19 H 10.055662 8.452903 4.684586 5.771924 3.402089 20 C 10.246853 8.717262 4.299224 5.040352 2.797380 21 H 11.304393 9.750152 5.383932 6.100175 3.882242 22 C 9.787040 8.360255 3.768036 4.200926 2.404744 23 Cl 11.075560 9.726113 5.210625 5.327647 4.026944 24 C 8.492588 7.142456 2.489411 2.811178 1.399826 25 H 8.318266 7.107014 2.667315 2.474743 2.150401 26 O 5.485941 4.150148 1.300060 2.243688 2.367235 27 O 3.935479 2.989355 2.489505 2.555514 3.935516 28 H 4.422990 3.536375 2.066587 1.705913 3.567409 16 17 18 19 20 16 C 0.000000 17 H 1.084194 0.000000 18 C 1.393793 2.161550 0.000000 19 H 2.153763 2.495137 1.086356 0.000000 20 C 2.422701 3.409741 1.396100 2.149242 0.000000 21 H 3.410353 4.314256 2.164694 2.488383 1.084923 22 C 2.780888 3.865002 2.405223 3.389264 1.395467 23 Cl 4.541998 5.626117 4.025456 4.878492 2.729319 24 C 2.428182 3.404877 2.797125 3.883472 2.429807 25 H 3.404959 4.290765 3.880530 4.966886 3.417299 26 O 2.787268 2.456848 4.180382 4.837407 5.009909 27 O 4.589949 4.251621 5.977491 6.657404 6.703784 28 H 4.493993 4.395891 5.830651 6.636662 6.361881 21 22 23 24 25 21 H 0.000000 22 C 2.153858 0.000000 23 Cl 2.861300 1.761116 0.000000 24 C 3.407694 1.390668 2.727088 0.000000 25 H 4.308930 2.164254 2.886287 1.083487 0.000000 26 O 6.074682 4.771443 6.347476 3.630280 3.950607 27 O 7.784237 6.257492 7.658737 4.960480 4.934386 28 H 7.445796 5.729873 6.991452 4.370123 4.171454 26 27 28 26 O 0.000000 27 O 1.820001 0.000000 28 H 1.990340 1.003111 0.000000 Stoichiometry C11H13ClO3 Framework group C1[X(C11H13ClO3)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.199942 0.631716 -0.953718 2 6 0 4.561022 -0.415558 -0.088812 3 6 0 4.355337 -0.206252 1.251683 4 1 0 4.695612 0.700006 1.738839 5 1 0 3.989977 -0.999593 1.896981 6 6 0 4.222294 -1.725825 -0.743997 7 1 0 3.717993 -2.414583 -0.060657 8 1 0 3.577847 -1.569422 -1.616623 9 1 0 5.139772 -2.209074 -1.107598 10 1 0 5.348465 1.570266 -0.414425 11 1 0 6.175042 0.277241 -1.315908 12 1 0 4.580556 0.832328 -1.834850 13 6 0 0.206110 0.216051 0.245919 14 8 0 0.600398 -0.954239 0.398755 15 6 0 -1.253173 0.529367 0.075579 16 6 0 -1.706931 1.843315 -0.088912 17 1 0 -0.989578 2.656250 -0.093219 18 6 0 -3.070056 2.089452 -0.243714 19 1 0 -3.427819 3.107252 -0.371223 20 6 0 -3.986488 1.036268 -0.236471 21 1 0 -5.049069 1.219561 -0.356398 22 6 0 -3.517261 -0.267547 -0.071476 23 17 0 -4.667800 -1.600846 -0.061481 24 6 0 -2.161669 -0.535555 0.085040 25 1 0 -1.795204 -1.546985 0.214099 26 8 0 0.998224 1.246583 0.219173 27 8 0 2.665105 0.550982 0.442897 28 1 0 2.184436 -0.328050 0.492827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2913066 0.1831052 0.1669117 Standard basis: 6-31G(d) (6D, 7F) There are 255 symmetry adapted cartesian basis functions of A symmetry. There are 255 symmetry adapted basis functions of A symmetry. 255 basis functions, 496 primitive gaussians, 255 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 1019.4427653253 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 255 RedAO= T EigKep= 4.55D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Initial guess from the checkpoint file: "/scratch/webmo-13362/513582/Gau-30518.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1112.75046609 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 255 NBasis= 255 NAE= 60 NBE= 60 NFC= 0 NFV= 0 NROrb= 255 NOA= 60 NOB= 60 NVA= 195 NVB= 195 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 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=1111111111111111111111111111 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 canonical form, NReq=545712011. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.34D-14 1.15D-09 XBig12= 3.91D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.34D-14 1.15D-09 XBig12= 1.14D+02 2.78D+00. 84 vectors produced by pass 2 Test12= 1.34D-14 1.15D-09 XBig12= 1.15D+00 1.21D-01. 84 vectors produced by pass 3 Test12= 1.34D-14 1.15D-09 XBig12= 6.86D-03 9.37D-03. 84 vectors produced by pass 4 Test12= 1.34D-14 1.15D-09 XBig12= 1.14D-05 2.94D-04. 70 vectors produced by pass 5 Test12= 1.34D-14 1.15D-09 XBig12= 1.12D-08 1.23D-05. 10 vectors produced by pass 6 Test12= 1.34D-14 1.15D-09 XBig12= 7.07D-12 3.08D-07. 3 vectors produced by pass 7 Test12= 1.34D-14 1.15D-09 XBig12= 4.52D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 503 with 87 vectors. Isotropic polarizability for W= 0.000000 168.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54361 -19.20735 -19.16496 -19.12286 -10.30078 Alpha occ. eigenvalues -- -10.25136 -10.25130 -10.22678 -10.20675 -10.20581 Alpha occ. eigenvalues -- -10.20550 -10.20242 -10.20126 -10.20091 -10.19755 Alpha occ. eigenvalues -- -9.45989 -7.22384 -7.21417 -7.21386 -1.07624 Alpha occ. eigenvalues -- -0.98712 -0.95514 -0.88742 -0.83727 -0.83333 Alpha occ. eigenvalues -- -0.76348 -0.73365 -0.71912 -0.71381 -0.63784 Alpha occ. eigenvalues -- -0.60562 -0.55915 -0.54399 -0.51409 -0.49962 Alpha occ. eigenvalues -- -0.48051 -0.47509 -0.46929 -0.46127 -0.44984 Alpha occ. eigenvalues -- -0.44274 -0.43069 -0.42908 -0.41862 -0.40794 Alpha occ. eigenvalues -- -0.39879 -0.39185 -0.38773 -0.37573 -0.37381 Alpha occ. eigenvalues -- -0.36418 -0.35377 -0.33029 -0.31919 -0.30873 Alpha occ. eigenvalues -- -0.27664 -0.26889 -0.25983 -0.25002 -0.24416 Alpha virt. eigenvalues -- -0.08557 -0.03880 -0.00852 0.00036 0.03481 Alpha virt. eigenvalues -- 0.06779 0.07119 0.11690 0.11805 0.12433 Alpha virt. eigenvalues -- 0.13584 0.14427 0.15490 0.16143 0.16702 Alpha virt. eigenvalues -- 0.16883 0.17068 0.18864 0.19481 0.19661 Alpha virt. eigenvalues -- 0.20842 0.26066 0.26679 0.28239 0.29323 Alpha virt. eigenvalues -- 0.29780 0.30772 0.33998 0.35845 0.39540 Alpha virt. eigenvalues -- 0.40629 0.41825 0.43913 0.44875 0.48109 Alpha virt. eigenvalues -- 0.48719 0.49532 0.51519 0.52689 0.53974 Alpha virt. eigenvalues -- 0.54127 0.54620 0.55428 0.56229 0.56873 Alpha virt. eigenvalues -- 0.57618 0.59700 0.60141 0.60408 0.61339 Alpha virt. eigenvalues -- 0.63449 0.63727 0.65185 0.66063 0.67335 Alpha virt. eigenvalues -- 0.69443 0.69748 0.72319 0.73243 0.75260 Alpha virt. eigenvalues -- 0.76157 0.76472 0.77212 0.80374 0.81469 Alpha virt. eigenvalues -- 0.82192 0.82364 0.83452 0.84292 0.85216 Alpha virt. eigenvalues -- 0.86101 0.87198 0.87788 0.87857 0.88390 Alpha virt. eigenvalues -- 0.90977 0.91598 0.92249 0.92481 0.93080 Alpha virt. eigenvalues -- 0.94229 0.94570 0.96032 0.97027 0.98252 Alpha virt. eigenvalues -- 0.99518 1.00942 1.04131 1.06624 1.07945 Alpha virt. eigenvalues -- 1.09354 1.10690 1.12684 1.16578 1.17822 Alpha virt. eigenvalues -- 1.19547 1.23087 1.23789 1.24850 1.26284 Alpha virt. eigenvalues -- 1.27346 1.30235 1.31485 1.36001 1.36600 Alpha virt. eigenvalues -- 1.39844 1.40883 1.42893 1.44002 1.45084 Alpha virt. eigenvalues -- 1.47145 1.47897 1.48636 1.49083 1.54367 Alpha virt. eigenvalues -- 1.55303 1.65688 1.68705 1.70843 1.71557 Alpha virt. eigenvalues -- 1.71927 1.75463 1.77344 1.78087 1.78858 Alpha virt. eigenvalues -- 1.83096 1.85056 1.86232 1.86810 1.88264 Alpha virt. eigenvalues -- 1.88926 1.90888 1.92624 1.94124 1.96112 Alpha virt. eigenvalues -- 1.98976 1.99970 2.00561 2.02339 2.03936 Alpha virt. eigenvalues -- 2.05525 2.06465 2.08672 2.13565 2.14548 Alpha virt. eigenvalues -- 2.15134 2.16185 2.18383 2.20277 2.24820 Alpha virt. eigenvalues -- 2.27318 2.28555 2.29349 2.29443 2.33988 Alpha virt. eigenvalues -- 2.37305 2.39340 2.39980 2.42647 2.48368 Alpha virt. eigenvalues -- 2.51685 2.55660 2.57052 2.60316 2.60433 Alpha virt. eigenvalues -- 2.61117 2.65574 2.70424 2.73076 2.74931 Alpha virt. eigenvalues -- 2.75738 2.78921 2.80281 2.86029 2.86498 Alpha virt. eigenvalues -- 2.92736 2.97377 3.13859 3.17268 3.40157 Alpha virt. eigenvalues -- 3.77536 3.93567 4.05621 4.09428 4.11072 Alpha virt. eigenvalues -- 4.14025 4.24211 4.25337 4.26344 4.29408 Alpha virt. eigenvalues -- 4.34908 4.45121 4.51640 4.53094 4.70579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128278 0.387745 -0.049233 -0.010013 0.005588 -0.071341 2 C 0.387745 4.637767 0.582252 -0.025537 -0.032643 0.385978 3 C -0.049233 0.582252 5.085913 0.366667 0.364268 -0.053373 4 H -0.010013 -0.025537 0.366667 0.518872 -0.035679 0.005547 5 H 0.005588 -0.032643 0.364268 -0.035679 0.530195 -0.009599 6 C -0.071341 0.385978 -0.053373 0.005547 -0.009599 5.158635 7 H 0.004624 -0.027158 -0.004991 0.000014 0.005260 0.368949 8 H -0.002614 -0.029327 0.001599 -0.000153 0.000178 0.366443 9 H -0.001621 -0.031074 -0.000059 -0.000159 0.000119 0.357838 10 H 0.369550 -0.025559 -0.005240 0.005353 0.000018 0.004593 11 H 0.360711 -0.032392 -0.000223 0.000161 -0.000163 -0.001946 12 H 0.367405 -0.028308 0.001817 0.000132 -0.000145 -0.002485 13 C 0.000020 0.000067 -0.000008 -0.000000 0.000020 0.000011 14 O 0.000007 -0.000353 -0.000400 -0.000004 0.000265 -0.000179 15 C 0.000000 0.000012 0.000016 0.000000 0.000000 -0.000002 16 C 0.000000 -0.000001 -0.000001 -0.000000 -0.000000 0.000000 17 H 0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 23 Cl 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 O -0.000086 0.003529 0.005560 0.000009 -0.000034 -0.000057 27 O -0.000815 -0.005807 0.008546 -0.005025 -0.004116 -0.001876 28 H -0.000061 0.004091 0.007381 0.000589 -0.000292 0.001188 7 8 9 10 11 12 1 C 0.004624 -0.002614 -0.001621 0.369550 0.360711 0.367405 2 C -0.027158 -0.029327 -0.031074 -0.025559 -0.032392 -0.028308 3 C -0.004991 0.001599 -0.000059 -0.005240 -0.000223 0.001817 4 H 0.000014 -0.000153 -0.000159 0.005353 0.000161 0.000132 5 H 0.005260 0.000178 0.000119 0.000018 -0.000163 -0.000145 6 C 0.368949 0.366443 0.357838 0.004593 -0.001946 -0.002485 7 H 0.528003 -0.025771 -0.025233 -0.000163 -0.000038 -0.000054 8 H -0.025771 0.529164 -0.030180 -0.000047 -0.000212 0.003759 9 H -0.025233 -0.030180 0.558403 -0.000049 0.002947 -0.000334 10 H -0.000163 -0.000047 -0.000049 0.530501 -0.026818 -0.024396 11 H -0.000038 -0.000212 0.002947 -0.026818 0.564727 -0.030366 12 H -0.000054 0.003759 -0.000334 -0.024396 -0.030366 0.528749 13 C -0.000026 0.000038 0.000001 0.000000 -0.000000 0.000011 14 O 0.000538 0.000278 0.000007 0.000000 0.000000 -0.000000 15 C 0.000000 -0.000003 0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 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 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 23 Cl -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 O -0.000002 -0.000166 0.000002 -0.000011 0.000002 -0.000155 27 O -0.000564 0.000367 0.000360 0.000056 0.000535 0.000754 28 H 0.001269 -0.001042 0.000157 0.000015 -0.000001 -0.000245 13 14 15 16 17 18 1 C 0.000020 0.000007 0.000000 0.000000 0.000000 0.000000 2 C 0.000067 -0.000353 0.000012 -0.000001 -0.000000 -0.000000 3 C -0.000008 -0.000400 0.000016 -0.000001 -0.000001 -0.000000 4 H -0.000000 -0.000004 0.000000 -0.000000 0.000000 0.000000 5 H 0.000020 0.000265 0.000000 -0.000000 -0.000000 0.000000 6 C 0.000011 -0.000179 -0.000002 0.000000 0.000000 0.000000 7 H -0.000026 0.000538 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000038 0.000278 -0.000003 0.000000 0.000000 0.000000 9 H 0.000001 0.000007 0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H 0.000011 -0.000000 -0.000000 0.000000 0.000000 0.000000 13 C 4.393770 0.452891 0.314498 -0.039105 -0.009665 0.005486 14 O 0.452891 8.225485 -0.084039 0.004173 0.000169 -0.000064 15 C 0.314498 -0.084039 4.932884 0.511820 -0.035110 -0.013984 16 C -0.039105 0.004173 0.511820 5.016277 0.355591 0.491467 17 H -0.009665 0.000169 -0.035110 0.355591 0.550789 -0.043721 18 C 0.005486 -0.000064 -0.013984 0.491467 -0.043721 4.907109 19 H -0.000164 0.000000 0.003040 -0.036657 -0.004530 0.360021 20 C 0.000468 -0.000002 -0.032374 -0.035590 0.004443 0.525117 21 H 0.000007 0.000000 0.000443 0.004368 -0.000138 -0.037996 22 C 0.005607 0.000919 -0.015820 -0.036792 0.000323 -0.022445 23 Cl -0.000120 -0.000001 0.003893 0.000548 0.000011 0.004460 24 C -0.032251 0.002837 0.476468 -0.085284 0.005860 -0.039826 25 H -0.009200 0.015255 -0.036814 0.005459 -0.000142 0.000126 26 O 0.320283 -0.092817 -0.087714 0.000810 0.011539 0.000668 27 O 0.000737 -0.038000 0.000823 -0.000049 -0.000026 -0.000000 28 H -0.015133 0.087282 0.003161 -0.000038 -0.000005 0.000003 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 2 C -0.000000 0.000000 -0.000000 0.000000 -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 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 C -0.000164 0.000468 0.000007 0.005607 -0.000120 -0.032251 14 O 0.000000 -0.000002 0.000000 0.000919 -0.000001 0.002837 15 C 0.003040 -0.032374 0.000443 -0.015820 0.003893 0.476468 16 C -0.036657 -0.035590 0.004368 -0.036792 0.000548 -0.085284 17 H -0.004530 0.004443 -0.000138 0.000323 0.000011 0.005860 18 C 0.360021 0.525117 -0.037996 -0.022445 0.004460 -0.039826 19 H 0.578426 -0.042463 -0.005520 0.004414 -0.000157 0.000960 20 C -0.042463 4.916787 0.361784 0.526957 -0.066893 -0.043580 21 H -0.005520 0.361784 0.559382 -0.042369 -0.000307 0.004319 22 C 0.004414 0.526957 -0.042369 5.002111 0.236033 0.462039 23 Cl -0.000157 -0.066893 -0.000307 0.236033 16.913331 -0.065358 24 C 0.000960 -0.043580 0.004319 0.462039 -0.065358 5.107326 25 H 0.000017 0.004079 -0.000143 -0.045007 -0.000477 0.356547 26 O 0.000001 -0.000007 0.000000 -0.000063 0.000000 0.004986 27 O -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000026 28 H -0.000000 0.000000 -0.000000 -0.000002 -0.000000 -0.000198 25 26 27 28 1 C -0.000000 -0.000086 -0.000815 -0.000061 2 C -0.000000 0.003529 -0.005807 0.004091 3 C -0.000000 0.005560 0.008546 0.007381 4 H 0.000000 0.000009 -0.005025 0.000589 5 H -0.000000 -0.000034 -0.004116 -0.000292 6 C 0.000000 -0.000057 -0.001876 0.001188 7 H -0.000000 -0.000002 -0.000564 0.001269 8 H 0.000000 -0.000166 0.000367 -0.001042 9 H -0.000000 0.000002 0.000360 0.000157 10 H -0.000000 -0.000011 0.000056 0.000015 11 H -0.000000 0.000002 0.000535 -0.000001 12 H 0.000000 -0.000155 0.000754 -0.000245 13 C -0.009200 0.320283 0.000737 -0.015133 14 O 0.015255 -0.092817 -0.038000 0.087282 15 C -0.036814 -0.087714 0.000823 0.003161 16 C 0.005459 0.000810 -0.000049 -0.000038 17 H -0.000142 0.011539 -0.000026 -0.000005 18 C 0.000126 0.000668 -0.000000 0.000003 19 H 0.000017 0.000001 -0.000000 -0.000000 20 C 0.004079 -0.000007 0.000000 0.000000 21 H -0.000143 0.000000 0.000000 -0.000000 22 C -0.045007 -0.000063 0.000000 -0.000002 23 Cl -0.000477 0.000000 -0.000000 -0.000000 24 C 0.356547 0.004986 0.000026 -0.000198 25 H 0.528727 0.000314 0.000007 -0.000096 26 O 0.000314 8.250611 0.018306 -0.013429 27 O 0.000007 0.018306 8.333245 0.123515 28 H -0.000096 -0.013429 0.123515 0.358769 Mulliken charges: 1 1 C -0.488145 2 C 0.236717 3 C -0.310489 4 H 0.179225 5 H 0.176760 6 C -0.508323 7 H 0.175342 8 H 0.187691 9 H 0.168874 10 H 0.172196 11 H 0.163075 12 H 0.183863 13 C 0.611760 14 O -0.574249 15 C 0.058801 16 C -0.156997 17 H 0.164612 18 C -0.136422 19 H 0.142612 20 C -0.118727 21 H 0.156169 22 C -0.075905 23 Cl -0.024964 24 C -0.154870 25 H 0.181347 26 O -0.422079 27 O -0.430996 28 H 0.443121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030988 2 C 0.236717 3 C 0.045497 6 C 0.023585 13 C 0.611760 14 O -0.574249 15 C 0.058801 16 C 0.007615 18 C 0.006189 20 C 0.037442 22 C -0.075905 23 Cl -0.024964 24 C 0.026477 26 O -0.422079 27 O 0.012125 APT charges: 1 1 C 0.001478 2 C 0.174557 3 C -0.389035 4 H 0.063895 5 H 0.048591 6 C -0.032590 7 H 0.009601 8 H 0.026111 9 H 0.000343 10 H 0.004885 11 H -0.012531 12 H 0.016876 13 C 1.159301 14 O -0.735865 15 C -0.130375 16 C -0.054699 17 H 0.086035 18 C -0.001584 19 H 0.010034 20 C -0.104326 21 H 0.047798 22 C 0.426640 23 Cl -0.381764 24 C -0.158787 25 H 0.104484 26 O -1.263661 27 O 0.805178 28 H 0.279412 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010707 2 C 0.174557 3 C -0.276550 6 C 0.003466 13 C 1.159301 14 O -0.735865 15 C -0.130375 16 C 0.031336 18 C 0.008450 20 C -0.056529 22 C 0.426640 23 Cl -0.381764 24 C -0.054303 26 O -1.263661 27 O 1.084590 Electronic spatial extent (au): = 6169.3422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4982 Y= 0.5213 Z= -0.6289 Tot= 4.5718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.8284 YY= -92.2497 ZZ= -93.3126 XY= -11.9082 XZ= -0.3600 YZ= -0.5488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.6352 YY= -6.7861 ZZ= -7.8490 XY= -11.9082 XZ= -0.3600 YZ= -0.5488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 146.0245 YYY= 5.4049 ZZZ= 5.9617 XYY= -0.0689 XXY= 17.1842 XXZ= -8.8781 XZZ= 22.6739 YZZ= -4.2860 YYZ= -1.2285 XYZ= 4.4255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6382.1811 YYYY= -887.4901 ZZZZ= -266.7458 XXXY= -123.9792 XXXZ= -20.8019 YYYX= -2.7310 YYYZ= -5.2785 ZZZX= 10.9301 ZZZY= 1.1708 XXYY= -1245.6224 XXZZ= -1181.2382 YYZZ= -206.1468 XXYZ= 3.2791 YYXZ= 7.3740 ZZXY= 13.3761 N-N= 1.019442765325D+03 E-N=-4.653387584121D+03 KE= 1.105253069618D+03 Exact polarizability: 276.658 -10.854 145.132 2.966 -2.819 83.720 Approx polarizability: 380.022 -40.051 259.607 11.525 -8.586 128.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -425.1441 -3.0857 -0.0030 -0.0025 -0.0024 1.0375 Low frequencies --- 1.9051 19.4529 30.1088 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 290.3796920 24.3994500 84.3136415 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 -- -425.1441 19.4317 30.1082 Red. masses -- 12.9612 3.8213 4.5521 Frc consts -- 1.3803 0.0009 0.0024 IR Inten -- 1098.9997 0.2085 2.4466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 0.08 0.15 0.20 -0.14 0.06 -0.07 2 6 -0.18 0.06 -0.09 0.03 0.03 0.03 -0.07 0.01 -0.08 3 6 -0.37 0.15 -0.01 -0.05 -0.14 0.04 0.09 -0.09 -0.04 4 1 -0.08 0.03 0.01 -0.09 -0.19 0.18 0.15 -0.13 -0.01 5 1 -0.16 0.07 0.00 -0.09 -0.22 -0.08 0.13 -0.13 -0.06 6 6 -0.03 0.00 -0.00 0.09 0.11 -0.16 -0.17 0.06 -0.14 7 1 -0.07 0.03 -0.01 0.04 0.03 -0.28 -0.11 0.02 -0.14 8 1 0.06 -0.08 -0.08 0.16 0.21 -0.19 -0.27 0.15 -0.06 9 1 0.05 0.06 0.13 0.12 0.16 -0.14 -0.23 0.07 -0.28 10 1 -0.06 0.02 -0.01 0.03 0.08 0.33 -0.07 0.02 -0.02 11 1 0.01 -0.06 0.14 0.11 0.20 0.22 -0.18 0.06 -0.19 12 1 0.10 -0.01 -0.08 0.14 0.25 0.19 -0.23 0.13 0.01 13 6 0.02 0.11 -0.00 -0.01 -0.04 -0.05 0.01 0.01 0.15 14 8 0.08 0.05 -0.00 -0.02 -0.04 -0.06 0.01 0.01 0.17 15 6 -0.03 -0.03 -0.00 -0.00 -0.02 -0.05 0.02 -0.00 0.05 16 6 -0.02 -0.02 0.00 0.02 -0.02 -0.12 0.04 -0.01 -0.07 17 1 0.01 -0.05 0.01 0.03 -0.04 -0.17 0.04 -0.01 -0.09 18 6 -0.01 -0.01 -0.00 0.02 -0.01 -0.11 0.05 -0.02 -0.18 19 1 -0.01 -0.00 -0.00 0.04 -0.01 -0.16 0.06 -0.03 -0.29 20 6 -0.02 -0.00 -0.00 0.00 0.01 -0.04 0.05 -0.02 -0.16 21 1 -0.02 -0.01 -0.00 0.00 0.02 -0.03 0.06 -0.02 -0.25 22 6 -0.01 0.00 -0.00 -0.02 0.01 0.03 0.03 -0.01 -0.03 23 17 -0.01 -0.01 -0.00 -0.05 0.03 0.13 0.03 -0.00 -0.01 24 6 -0.02 -0.01 -0.00 -0.02 -0.01 0.02 0.02 0.00 0.08 25 1 -0.01 -0.01 -0.00 -0.04 -0.01 0.06 0.01 0.01 0.17 26 8 -0.19 0.11 -0.01 0.00 -0.05 -0.04 0.01 0.01 0.18 27 8 0.67 -0.35 0.10 -0.01 -0.06 -0.01 0.02 -0.01 0.11 28 1 -0.10 -0.02 -0.05 -0.01 -0.06 -0.05 0.00 -0.00 0.17 4 5 6 A A A Frequencies -- 52.7008 57.5883 84.3597 Red. masses -- 4.6315 8.5835 4.6304 Frc consts -- 0.0076 0.0168 0.0194 IR Inten -- 5.1026 0.2108 1.7095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 -0.10 0.14 -0.02 0.10 0.24 -0.10 -0.03 2 6 0.08 0.08 -0.04 -0.01 -0.03 -0.02 0.12 -0.06 -0.07 3 6 0.07 0.12 -0.04 -0.07 -0.10 -0.01 -0.08 0.00 -0.12 4 1 -0.03 0.18 -0.09 -0.05 -0.15 0.06 -0.09 -0.00 -0.10 5 1 0.20 0.10 0.00 -0.18 -0.11 -0.09 -0.14 0.02 -0.13 6 6 0.27 -0.01 0.04 -0.05 0.04 -0.13 0.19 -0.07 -0.08 7 1 0.38 -0.05 0.09 -0.21 0.06 -0.23 0.09 -0.05 -0.12 8 1 0.23 -0.15 0.04 0.09 0.15 -0.21 0.31 -0.10 -0.17 9 1 0.33 0.11 0.05 -0.04 -0.04 -0.02 0.23 -0.10 0.06 10 1 -0.24 0.18 -0.16 0.19 -0.07 0.18 0.23 -0.09 -0.03 11 1 -0.03 0.26 -0.08 0.14 -0.08 0.15 0.26 -0.14 0.06 12 1 -0.12 -0.03 -0.11 0.22 0.09 0.07 0.33 -0.08 -0.09 13 6 -0.02 -0.10 0.07 -0.02 0.05 0.09 -0.05 0.06 0.11 14 8 -0.04 -0.10 0.15 -0.05 0.09 0.47 -0.05 0.05 -0.02 15 6 -0.02 -0.07 0.05 -0.02 0.04 0.09 -0.06 0.05 0.10 16 6 0.04 -0.05 0.03 -0.04 0.03 0.09 -0.07 0.04 0.01 17 1 0.07 -0.08 0.04 -0.05 0.04 0.10 -0.09 0.05 0.01 18 6 0.06 0.01 -0.01 -0.04 0.00 0.06 -0.07 -0.00 -0.09 19 1 0.10 0.02 -0.02 -0.06 -0.00 0.07 -0.08 -0.02 -0.17 20 6 0.01 0.04 -0.03 -0.02 -0.02 0.02 -0.05 -0.02 -0.10 21 1 0.02 0.08 -0.07 -0.02 -0.04 -0.02 -0.05 -0.05 -0.19 22 6 -0.04 0.02 -0.01 0.00 -0.01 0.01 -0.03 -0.00 0.00 23 17 -0.11 0.08 -0.05 0.04 -0.04 -0.09 0.00 -0.03 -0.01 24 6 -0.06 -0.03 0.04 0.00 0.02 0.07 -0.04 0.04 0.10 25 1 -0.11 -0.05 0.06 0.02 0.03 0.08 -0.02 0.05 0.16 26 8 -0.01 -0.12 -0.02 0.03 0.00 -0.35 -0.06 0.07 0.22 27 8 0.01 -0.10 -0.02 0.01 0.00 -0.20 -0.03 0.03 -0.01 28 1 0.03 -0.10 0.04 -0.04 0.04 0.05 -0.02 0.02 -0.12 7 8 9 A A A Frequencies -- 110.0758 141.3885 163.3475 Red. masses -- 3.6426 1.0486 4.1129 Frc consts -- 0.0260 0.0124 0.0647 IR Inten -- 1.0978 0.1502 10.8216 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.05 -0.01 0.03 -0.01 0.01 -0.11 0.03 0.03 2 6 0.03 0.07 -0.01 -0.01 0.00 -0.00 -0.10 0.01 0.02 3 6 0.02 0.13 -0.02 -0.00 0.00 -0.00 -0.11 -0.00 0.01 4 1 0.10 0.11 -0.04 -0.01 0.01 -0.01 -0.15 0.00 0.03 5 1 -0.06 0.19 0.01 0.00 0.00 0.00 -0.15 0.00 -0.00 6 6 -0.17 0.12 0.00 -0.03 0.01 -0.01 -0.03 -0.02 0.03 7 1 -0.37 0.23 -0.02 0.22 -0.10 0.07 -0.27 0.08 -0.05 8 1 -0.08 0.22 -0.05 -0.30 0.02 0.18 0.23 -0.05 -0.17 9 1 -0.24 -0.08 0.09 -0.09 0.14 -0.31 0.04 -0.12 0.34 10 1 0.45 -0.09 -0.00 -0.37 0.12 -0.11 -0.26 0.07 0.01 11 1 0.13 -0.26 -0.05 0.25 0.14 0.43 -0.04 0.12 0.14 12 1 0.23 0.10 0.01 0.30 -0.32 -0.25 -0.05 -0.06 -0.03 13 6 0.02 -0.08 0.02 0.00 -0.00 0.00 0.02 -0.02 -0.00 14 8 0.08 -0.06 -0.00 0.01 -0.00 -0.00 0.07 -0.03 -0.16 15 6 0.01 -0.11 0.02 0.00 -0.01 0.01 0.02 -0.02 0.19 16 6 0.05 -0.09 0.02 0.00 -0.01 0.00 0.06 -0.02 0.07 17 1 0.08 -0.12 0.02 0.01 -0.01 0.00 0.08 -0.04 0.00 18 6 0.07 -0.04 0.00 0.01 -0.00 -0.00 0.08 -0.01 -0.05 19 1 0.10 -0.03 0.00 0.01 -0.00 -0.01 0.10 -0.02 -0.19 20 6 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.07 -0.00 -0.06 21 1 0.04 0.03 -0.01 0.01 -0.00 -0.01 0.08 -0.00 -0.22 22 6 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.03 0.01 0.11 23 17 -0.11 0.05 -0.02 -0.00 0.00 -0.00 0.03 0.01 -0.06 24 6 -0.03 -0.08 0.01 -0.00 -0.00 0.01 0.01 0.00 0.28 25 1 -0.07 -0.10 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.36 26 8 -0.04 -0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.05 27 8 0.02 0.09 -0.01 -0.00 0.01 -0.01 -0.05 0.03 -0.13 28 1 0.07 0.07 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.20 10 11 12 A A A Frequencies -- 178.2521 194.0666 200.7574 Red. masses -- 1.5590 2.8603 5.0522 Frc consts -- 0.0292 0.0635 0.1200 IR Inten -- 3.9933 10.9388 1.4083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 0.06 0.01 -0.03 -0.03 -0.01 -0.00 2 6 -0.05 0.00 -0.02 0.03 0.05 -0.00 0.00 -0.04 -0.01 3 6 -0.05 -0.01 -0.02 0.16 0.03 0.02 -0.01 -0.05 -0.01 4 1 -0.04 -0.02 -0.01 0.18 0.04 -0.01 0.01 -0.07 0.01 5 1 -0.05 -0.02 -0.03 0.22 0.03 0.05 -0.02 -0.07 -0.03 6 6 0.00 -0.02 -0.02 -0.07 0.06 0.02 0.06 -0.04 -0.03 7 1 -0.36 0.13 -0.14 -0.42 0.24 -0.06 0.04 -0.06 -0.06 8 1 0.38 -0.03 -0.29 0.22 0.13 -0.18 0.10 -0.06 -0.07 9 1 0.08 -0.19 0.41 -0.08 -0.18 0.34 0.09 -0.02 0.02 10 1 -0.32 0.09 -0.08 -0.12 0.09 -0.12 -0.09 -0.00 -0.00 11 1 0.11 0.13 0.26 0.16 0.06 0.20 -0.00 0.04 0.02 12 1 0.14 -0.20 -0.18 0.21 -0.16 -0.17 -0.02 -0.05 -0.02 13 6 0.01 -0.01 0.02 -0.04 -0.03 -0.02 0.03 0.04 -0.02 14 8 0.02 0.01 0.06 -0.13 -0.06 -0.03 0.08 0.07 0.06 15 6 0.02 -0.02 -0.05 -0.03 0.06 -0.01 0.02 -0.04 -0.10 16 6 0.03 -0.01 0.01 -0.04 0.05 -0.07 0.03 -0.06 -0.30 17 1 0.03 -0.02 0.06 -0.04 0.05 -0.15 0.05 -0.08 -0.57 18 6 0.03 -0.00 0.02 -0.05 0.04 -0.02 0.00 -0.04 -0.01 19 1 0.03 0.00 0.08 -0.05 0.03 -0.05 0.00 -0.04 -0.06 20 6 0.03 -0.00 0.00 -0.06 0.04 0.05 -0.02 -0.01 0.30 21 1 0.02 0.01 0.05 -0.06 0.04 0.07 -0.04 0.00 0.48 22 6 0.02 -0.01 -0.06 -0.04 0.05 0.06 -0.01 -0.02 0.20 23 17 0.00 0.01 0.03 0.06 -0.04 -0.03 -0.06 0.01 -0.12 24 6 0.02 -0.03 -0.11 -0.04 0.07 0.06 0.00 -0.03 0.11 25 1 0.02 -0.03 -0.14 -0.03 0.08 0.08 0.00 -0.03 0.16 26 8 -0.01 0.01 0.05 0.03 -0.09 0.00 -0.01 0.08 0.04 27 8 -0.04 0.04 0.00 0.04 -0.11 0.03 0.00 0.09 0.06 28 1 -0.02 0.03 0.01 0.04 -0.11 0.07 -0.01 0.09 0.07 13 14 15 A A A Frequencies -- 214.5445 299.0126 335.2769 Red. masses -- 5.0458 8.1054 6.1711 Frc consts -- 0.1368 0.4270 0.4087 IR Inten -- 3.0262 17.8820 5.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 0.02 -0.09 -0.09 -0.03 0.02 0.05 2 6 -0.05 0.04 -0.01 0.04 -0.03 -0.02 -0.02 -0.03 -0.01 3 6 -0.27 0.14 -0.06 -0.11 0.03 -0.04 0.13 -0.10 0.03 4 1 -0.33 0.17 -0.08 0.02 -0.03 -0.03 0.21 -0.15 0.06 5 1 -0.31 0.17 -0.05 -0.03 -0.00 -0.04 0.05 -0.10 -0.01 6 6 -0.02 0.03 -0.00 0.08 0.01 -0.12 0.02 -0.06 0.02 7 1 0.18 -0.05 0.07 0.02 -0.06 -0.24 0.08 -0.07 0.06 8 1 -0.22 -0.00 0.13 0.18 0.09 -0.19 -0.02 -0.13 0.04 9 1 -0.05 0.14 -0.21 0.13 0.07 -0.08 0.04 -0.01 0.02 10 1 0.23 -0.06 0.04 -0.02 -0.02 -0.21 -0.06 -0.02 0.12 11 1 -0.05 -0.13 -0.11 0.03 -0.12 -0.03 -0.02 0.07 0.02 12 1 -0.01 0.15 0.06 0.04 -0.23 -0.15 -0.04 0.07 0.07 13 6 -0.05 -0.10 0.04 -0.03 -0.06 -0.12 -0.01 -0.09 0.03 14 8 -0.09 -0.11 0.06 0.02 -0.03 -0.01 0.15 -0.04 0.02 15 6 0.02 -0.02 -0.06 -0.03 -0.05 0.02 -0.06 -0.10 0.01 16 6 0.10 0.00 -0.10 0.03 -0.03 0.08 0.02 -0.07 -0.00 17 1 0.14 -0.04 -0.16 0.07 -0.07 0.11 0.09 -0.13 0.00 18 6 0.10 0.06 0.00 0.06 0.04 0.02 0.05 0.09 -0.01 19 1 0.13 0.07 0.02 0.11 0.06 0.01 0.20 0.14 0.00 20 6 0.05 0.09 0.10 0.01 0.07 -0.08 -0.13 0.21 -0.02 21 1 0.05 0.14 0.20 0.03 0.11 -0.19 -0.10 0.35 -0.01 22 6 0.03 0.07 0.02 -0.04 0.06 0.02 -0.21 0.16 -0.04 23 17 0.16 -0.01 -0.00 0.07 -0.02 0.00 0.07 -0.10 0.02 24 6 0.01 0.03 -0.04 -0.07 0.00 0.09 -0.22 0.05 -0.04 25 1 -0.02 0.02 -0.05 -0.12 -0.01 0.11 -0.39 -0.02 -0.06 26 8 -0.07 -0.10 0.09 -0.09 -0.02 -0.28 -0.13 0.01 0.04 27 8 -0.13 -0.06 -0.05 -0.07 0.14 0.51 0.15 0.20 -0.13 28 1 -0.08 -0.08 -0.06 -0.04 0.12 0.26 0.14 0.22 -0.05 16 17 18 A A A Frequencies -- 390.6491 403.6683 414.0722 Red. masses -- 2.3576 9.4012 3.7451 Frc consts -- 0.2120 0.9026 0.3783 IR Inten -- 3.7265 16.3764 10.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 0.07 -0.01 -0.04 0.01 -0.08 -0.00 0.04 2 6 0.06 -0.04 -0.13 -0.09 0.01 0.00 0.17 -0.12 0.06 3 6 -0.00 -0.01 -0.15 0.09 -0.05 0.05 -0.14 0.10 -0.02 4 1 0.04 -0.03 -0.14 0.20 -0.11 0.06 -0.12 0.13 -0.10 5 1 0.02 -0.01 -0.14 0.06 -0.06 0.03 -0.28 0.23 0.05 6 6 -0.08 -0.14 0.09 0.04 -0.01 -0.02 -0.03 -0.02 -0.06 7 1 -0.06 0.09 0.33 0.13 -0.10 -0.04 -0.18 -0.01 -0.16 8 1 -0.17 -0.31 0.14 0.05 -0.10 -0.04 -0.01 0.25 -0.03 9 1 -0.17 -0.32 0.12 0.14 0.15 0.01 -0.15 -0.17 -0.16 10 1 -0.08 0.02 0.35 0.06 -0.04 0.00 -0.28 0.03 0.04 11 1 0.11 0.36 0.06 -0.03 -0.13 0.05 -0.03 0.28 -0.11 12 1 0.10 0.36 0.09 0.03 0.00 -0.01 -0.24 -0.13 0.12 13 6 -0.01 -0.00 -0.02 -0.07 -0.11 0.01 0.09 -0.08 0.03 14 8 -0.02 -0.00 0.00 -0.06 -0.11 0.00 0.05 -0.10 0.02 15 6 -0.00 -0.00 -0.01 -0.06 -0.08 0.01 0.04 0.07 0.01 16 6 -0.00 -0.00 0.00 -0.22 -0.12 -0.01 -0.07 0.05 -0.01 17 1 -0.00 -0.01 0.01 -0.26 -0.08 -0.02 -0.15 0.13 -0.03 18 6 -0.00 -0.00 0.01 -0.22 -0.11 -0.02 -0.11 -0.01 -0.02 19 1 -0.01 -0.01 0.01 -0.23 -0.11 -0.02 -0.12 -0.02 -0.04 20 6 0.01 -0.01 -0.01 -0.10 -0.14 0.01 -0.10 -0.02 0.00 21 1 0.01 -0.03 -0.02 -0.14 -0.38 0.03 -0.11 -0.06 0.02 22 6 0.01 -0.01 0.01 0.13 -0.02 0.01 -0.02 0.02 -0.00 23 17 0.01 0.02 -0.00 0.20 0.30 -0.01 -0.02 0.00 -0.00 24 6 0.01 -0.01 0.01 0.07 -0.12 0.01 0.01 0.08 -0.02 25 1 0.01 -0.01 0.02 0.04 -0.13 0.00 0.02 0.08 -0.03 26 8 -0.02 -0.00 -0.03 -0.17 -0.05 0.00 0.15 -0.12 0.02 27 8 -0.00 0.01 0.06 0.11 0.16 -0.04 0.10 0.11 0.01 28 1 -0.00 0.01 0.01 0.11 0.18 0.01 0.21 0.07 -0.10 19 20 21 A A A Frequencies -- 429.6379 433.6994 438.2009 Red. masses -- 5.0930 2.5283 3.3896 Frc consts -- 0.5539 0.2802 0.3835 IR Inten -- 73.7463 10.0766 5.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.11 -0.04 -0.03 0.12 0.02 0.00 -0.01 2 6 0.14 0.05 0.02 0.00 -0.12 0.02 -0.12 0.06 -0.03 3 6 -0.08 -0.08 -0.01 0.10 0.17 -0.01 -0.02 -0.02 -0.01 4 1 -0.29 -0.11 0.19 0.14 0.34 -0.36 -0.01 -0.05 0.03 5 1 -0.06 -0.24 -0.19 0.18 0.39 0.31 -0.02 -0.05 -0.05 6 6 -0.03 0.08 0.09 -0.01 -0.06 -0.12 0.01 -0.00 0.02 7 1 -0.12 0.22 0.17 -0.08 -0.14 -0.25 0.11 -0.03 0.06 8 1 -0.07 0.13 0.13 0.05 0.12 -0.13 0.01 -0.16 -0.01 9 1 -0.15 -0.13 0.06 -0.01 -0.04 -0.15 0.10 0.11 0.08 10 1 0.01 0.11 -0.23 -0.09 -0.09 0.25 0.12 -0.02 0.00 11 1 0.04 0.07 -0.15 -0.01 0.07 0.11 -0.00 -0.14 0.07 12 1 -0.05 -0.12 -0.08 -0.02 0.06 0.14 0.12 0.08 -0.06 13 6 0.08 0.03 0.01 -0.01 0.04 -0.02 0.06 -0.04 -0.06 14 8 0.26 0.08 0.02 0.06 0.06 0.00 0.05 -0.03 0.04 15 6 0.00 -0.08 0.01 -0.01 -0.05 -0.03 0.04 0.02 -0.17 16 6 -0.10 -0.11 0.00 -0.01 -0.05 -0.01 -0.02 0.02 -0.10 17 1 -0.12 -0.08 -0.00 0.01 -0.07 -0.01 -0.05 0.05 -0.13 18 6 -0.10 -0.03 -0.01 -0.00 -0.00 0.05 -0.06 0.02 0.23 19 1 -0.00 0.00 -0.02 0.03 0.02 0.11 -0.10 0.04 0.54 20 6 -0.15 0.03 -0.01 -0.01 0.01 -0.03 -0.03 -0.02 -0.15 21 1 -0.15 0.01 -0.01 -0.01 0.02 -0.06 -0.02 -0.04 -0.24 22 6 -0.07 0.07 -0.01 -0.01 0.02 -0.02 -0.00 0.00 -0.10 23 17 0.07 0.06 0.00 0.03 0.02 0.00 -0.02 -0.01 0.01 24 6 -0.07 -0.02 -0.01 -0.03 -0.03 0.04 -0.01 0.06 0.18 25 1 -0.20 -0.07 -0.03 -0.08 -0.04 0.09 -0.04 0.09 0.50 26 8 0.06 0.03 -0.00 -0.03 0.05 0.01 0.07 -0.04 0.05 27 8 -0.14 -0.21 0.02 -0.06 -0.10 -0.02 -0.00 0.02 -0.00 28 1 -0.18 -0.23 -0.05 -0.11 -0.09 0.11 0.03 0.01 0.08 22 23 24 A A A Frequencies -- 443.0284 512.0328 544.0305 Red. masses -- 3.2553 5.3899 7.9539 Frc consts -- 0.3764 0.8326 1.3870 IR Inten -- 16.5088 1.3070 5.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 0.00 2 6 0.26 -0.06 0.07 0.01 -0.00 0.01 -0.07 0.03 -0.01 3 6 -0.02 -0.05 0.04 -0.01 -0.01 0.00 -0.07 0.03 -0.02 4 1 -0.09 -0.08 0.15 -0.02 -0.01 0.03 -0.06 0.02 -0.01 5 1 -0.12 -0.09 -0.06 -0.04 -0.01 -0.02 -0.14 0.05 -0.03 6 6 -0.02 0.04 0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 7 1 -0.19 0.14 -0.01 -0.01 0.01 -0.00 0.05 -0.03 0.01 8 1 -0.04 0.32 0.08 -0.00 0.03 0.01 0.01 -0.10 -0.03 9 1 -0.20 -0.20 -0.10 -0.01 -0.01 -0.01 0.05 0.07 0.04 10 1 -0.20 0.10 -0.16 -0.01 0.01 -0.02 0.03 -0.01 0.01 11 1 -0.00 0.25 -0.22 -0.00 0.01 -0.02 -0.01 -0.06 0.05 12 1 -0.26 -0.24 0.06 -0.02 -0.02 0.01 0.05 0.05 -0.03 13 6 -0.08 0.04 -0.03 0.02 -0.02 -0.18 0.06 0.18 -0.01 14 8 -0.12 0.03 -0.00 -0.02 0.01 0.08 -0.32 0.10 -0.04 15 6 -0.04 -0.05 -0.07 0.03 -0.03 -0.32 0.00 -0.18 0.02 16 6 0.05 -0.04 -0.05 -0.02 0.01 0.20 0.00 -0.28 0.02 17 1 0.11 -0.09 -0.06 -0.05 0.04 0.48 0.07 -0.34 0.03 18 6 0.05 0.02 0.12 0.01 -0.01 -0.05 0.05 -0.08 0.01 19 1 0.04 0.03 0.27 0.02 -0.02 -0.20 0.25 -0.01 0.03 20 6 0.08 -0.00 -0.06 0.01 -0.01 -0.12 -0.09 0.07 -0.01 21 1 0.09 0.01 -0.08 0.05 -0.05 -0.51 -0.08 0.15 -0.01 22 6 0.03 -0.03 -0.06 -0.04 0.04 0.42 -0.09 0.05 -0.02 23 17 0.02 0.01 0.01 0.00 -0.00 -0.03 0.05 0.02 0.00 24 6 -0.01 -0.06 0.09 0.00 -0.00 -0.02 -0.12 -0.14 0.00 25 1 -0.01 -0.04 0.24 0.01 -0.02 -0.15 -0.34 -0.22 -0.01 26 8 -0.11 0.06 0.02 -0.00 0.01 0.09 0.40 0.04 0.03 27 8 0.05 0.01 -0.05 0.01 0.00 -0.04 0.07 0.07 0.02 28 1 -0.01 0.05 -0.06 -0.01 0.03 0.19 0.17 0.04 -0.07 25 26 27 A A A Frequencies -- 674.2211 679.4619 713.6552 Red. masses -- 7.0548 3.0063 1.4764 Frc consts -- 1.8895 0.8177 0.4430 IR Inten -- 8.3743 7.9692 1.1441 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 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.00 3 6 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.02 0.00 -0.01 4 1 -0.01 0.00 -0.01 -0.00 0.02 -0.02 0.03 -0.04 0.03 5 1 -0.05 0.02 -0.01 0.04 0.01 0.03 -0.05 -0.02 -0.05 6 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 7 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 8 1 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 0.00 0.02 0.01 9 1 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 10 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 11 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.01 12 1 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.01 13 6 -0.04 0.00 0.03 -0.02 0.02 0.17 0.02 -0.01 -0.12 14 8 0.07 0.03 -0.00 0.00 -0.00 -0.03 -0.01 -0.00 0.01 15 6 -0.17 -0.08 -0.00 0.00 0.01 0.09 -0.01 0.01 0.13 16 6 -0.22 0.01 -0.04 0.03 -0.01 -0.15 -0.00 -0.01 -0.03 17 1 0.04 -0.21 -0.02 0.03 -0.02 -0.34 0.03 -0.04 -0.34 18 6 -0.15 0.45 -0.03 -0.01 -0.02 0.18 -0.01 0.01 0.07 19 1 -0.16 0.46 -0.03 -0.00 -0.02 0.14 0.02 -0.00 -0.13 20 6 0.18 0.15 -0.02 0.00 -0.02 -0.14 0.00 0.00 -0.02 21 1 0.13 -0.16 -0.04 0.04 -0.03 -0.48 0.02 -0.02 -0.21 22 6 0.16 0.03 0.04 -0.03 0.02 0.20 0.00 0.01 0.01 23 17 -0.03 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.09 -0.31 0.02 0.01 0.01 -0.14 0.01 -0.01 -0.03 25 1 0.11 -0.31 -0.01 0.03 -0.01 -0.37 0.03 -0.03 -0.25 26 8 0.09 -0.10 0.01 -0.01 0.00 -0.05 0.00 0.00 0.03 27 8 0.02 0.01 0.01 -0.00 -0.00 0.03 0.00 0.00 -0.03 28 1 0.06 -0.02 -0.16 0.05 -0.07 -0.54 -0.09 0.10 0.83 28 29 30 A A A Frequencies -- 758.3871 772.8534 802.4297 Red. masses -- 8.5629 1.6730 1.0631 Frc consts -- 2.9017 0.5888 0.4033 IR Inten -- 159.1483 78.2377 1.9936 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 2 6 0.02 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 3 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.01 4 1 -0.12 0.06 -0.02 0.10 -0.07 0.03 0.61 -0.25 0.07 5 1 0.23 -0.09 0.04 -0.08 0.00 -0.05 -0.59 0.24 -0.08 6 6 0.01 -0.00 0.00 0.01 0.01 0.01 -0.01 0.03 0.01 7 1 -0.03 0.02 -0.00 0.01 0.02 0.01 0.10 -0.03 0.03 8 1 -0.01 0.06 0.02 0.00 0.01 0.01 0.02 -0.12 -0.05 9 1 -0.03 -0.05 -0.03 0.01 0.02 0.02 0.09 0.15 0.09 10 1 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.10 0.02 -0.02 11 1 -0.01 -0.03 0.02 0.00 0.02 -0.01 0.03 0.13 -0.10 12 1 0.02 0.01 -0.01 -0.02 -0.02 0.01 -0.10 -0.07 0.07 13 6 0.19 -0.02 0.09 -0.02 0.02 0.19 0.00 0.00 -0.00 14 8 -0.14 -0.18 -0.02 0.01 -0.00 -0.07 -0.00 0.00 0.00 15 6 0.32 -0.06 0.01 -0.01 -0.00 -0.04 0.02 -0.00 -0.00 16 6 -0.10 -0.22 0.00 0.01 0.00 -0.05 -0.00 -0.01 0.01 17 1 -0.24 -0.09 0.10 -0.03 0.04 0.38 -0.01 -0.01 -0.04 18 6 -0.09 0.06 -0.03 0.01 -0.00 -0.04 -0.00 -0.00 0.01 19 1 0.27 0.20 0.12 -0.05 0.03 0.41 0.03 -0.00 -0.06 20 6 -0.19 0.16 -0.04 0.01 -0.01 -0.04 -0.01 0.01 0.01 21 1 -0.24 -0.05 0.05 -0.02 0.03 0.27 -0.01 -0.00 -0.04 22 6 0.23 0.25 0.02 -0.02 -0.01 0.06 0.01 0.01 -0.01 23 17 -0.08 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.28 0.05 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.00 25 1 0.08 -0.01 0.07 -0.02 0.01 0.14 0.01 0.00 0.00 26 8 -0.14 0.22 -0.05 0.02 -0.02 -0.05 -0.01 0.00 -0.00 27 8 -0.04 -0.02 -0.01 0.00 -0.00 -0.02 -0.02 -0.03 0.00 28 1 -0.04 -0.01 0.10 -0.08 0.08 0.70 -0.01 -0.05 -0.09 31 32 33 A A A Frequencies -- 815.8011 818.3959 902.0636 Red. masses -- 3.1465 1.8497 8.8366 Frc consts -- 1.2338 0.7299 4.2365 IR Inten -- 7.3608 1.0937 15.8302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.18 0.14 -0.03 -0.04 0.03 0.01 0.00 -0.00 2 6 0.03 -0.02 -0.08 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 3 6 0.01 -0.02 -0.21 0.01 -0.01 -0.05 0.00 -0.00 0.00 4 1 0.03 -0.02 -0.25 0.05 -0.01 -0.06 0.11 -0.03 -0.02 5 1 0.19 -0.11 -0.22 -0.01 0.01 -0.05 -0.10 0.06 0.02 6 6 0.06 0.23 0.11 0.01 0.05 0.02 -0.01 0.01 0.00 7 1 0.06 0.32 0.19 0.03 0.07 0.05 0.02 -0.00 0.01 8 1 0.04 0.21 0.12 0.01 0.03 0.02 0.01 -0.03 -0.01 9 1 0.03 0.18 0.11 0.01 0.06 0.03 0.02 0.04 0.03 10 1 -0.14 -0.25 0.25 -0.04 -0.06 0.06 -0.02 0.01 -0.01 11 1 -0.10 -0.18 0.17 -0.02 -0.03 0.03 0.01 0.04 -0.03 12 1 -0.07 -0.12 0.13 -0.03 -0.03 0.04 -0.02 -0.01 0.01 13 6 -0.00 0.00 0.05 0.01 -0.02 -0.16 0.31 -0.07 0.04 14 8 0.00 -0.00 -0.01 -0.00 0.00 0.05 -0.06 -0.33 0.03 15 6 0.00 -0.00 -0.05 -0.01 0.01 0.12 -0.03 -0.03 0.00 16 6 -0.00 0.00 0.03 0.01 -0.01 -0.06 -0.01 0.16 -0.02 17 1 0.01 -0.01 -0.13 -0.03 0.02 0.28 0.03 0.14 -0.01 18 6 -0.00 0.00 0.03 0.01 -0.01 -0.06 -0.06 0.15 -0.02 19 1 0.02 -0.03 -0.27 -0.06 0.06 0.64 -0.43 0.02 -0.04 20 6 -0.00 0.00 0.04 0.01 -0.01 -0.10 0.18 -0.08 0.03 21 1 0.02 -0.02 -0.22 -0.05 0.05 0.53 0.18 -0.02 0.02 22 6 0.00 -0.00 -0.03 -0.00 0.01 0.06 -0.20 -0.20 -0.00 23 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.04 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.21 -0.08 -0.01 25 1 -0.01 0.01 0.07 0.02 -0.02 -0.20 -0.30 -0.12 -0.02 26 8 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.05 0.40 -0.03 27 8 0.01 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.04 0.00 28 1 -0.00 0.01 0.00 0.03 -0.03 -0.25 0.04 -0.08 -0.02 34 35 36 A A A Frequencies -- 927.5905 939.1628 970.3990 Red. masses -- 1.3391 1.4325 1.5115 Frc consts -- 0.6789 0.7444 0.8386 IR Inten -- 2.6780 4.3609 0.3927 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 0.07 -0.01 -0.11 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.09 0.01 3 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.05 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.11 0.08 -0.19 5 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.09 0.03 0.17 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.06 0.11 7 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.28 -0.20 8 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.18 0.22 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.44 0.07 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.17 0.25 11 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.20 0.41 -0.15 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.29 -0.01 13 6 0.00 -0.00 -0.00 0.01 -0.01 -0.06 -0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 -0.01 0.01 0.08 -0.00 0.00 -0.00 16 6 -0.01 0.01 0.09 0.01 -0.01 -0.07 0.00 -0.00 0.00 17 1 0.05 -0.05 -0.52 -0.04 0.04 0.39 0.00 -0.00 0.00 18 6 -0.00 0.00 0.03 0.00 -0.00 -0.01 0.00 -0.00 0.00 19 1 0.02 -0.02 -0.18 -0.01 0.01 0.05 0.00 -0.00 -0.00 20 6 0.01 -0.01 -0.10 -0.01 0.01 0.07 -0.00 0.00 -0.00 21 1 -0.06 0.05 0.57 0.04 -0.04 -0.42 -0.00 0.00 0.00 22 6 -0.00 0.00 0.05 -0.00 0.00 0.02 0.00 0.00 0.00 23 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.01 -0.01 -0.09 0.01 -0.01 -0.13 0.00 0.00 0.00 25 1 -0.06 0.05 0.57 -0.08 0.07 0.78 0.00 0.00 -0.00 26 8 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 27 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.01 0.02 37 38 39 A A A Frequencies -- 987.4316 988.0197 998.3007 Red. masses -- 1.2907 1.2182 1.2590 Frc consts -- 0.7415 0.7007 0.7392 IR Inten -- 3.2717 40.6052 2.5216 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.03 0.03 2 6 0.00 -0.00 0.00 0.02 -0.00 0.02 -0.00 -0.02 0.01 3 6 -0.03 0.02 -0.00 -0.10 0.07 -0.00 -0.07 -0.08 0.01 4 1 0.15 -0.07 0.05 0.59 -0.28 0.19 0.16 0.07 -0.43 5 1 0.15 -0.07 -0.01 0.58 -0.28 -0.05 0.32 0.09 0.44 6 6 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.02 0.06 -0.04 7 1 -0.01 -0.03 -0.02 -0.05 -0.09 -0.09 0.13 0.18 0.20 8 1 0.01 0.03 0.00 0.03 0.10 0.01 -0.07 -0.31 -0.06 9 1 -0.00 0.00 -0.02 -0.01 0.01 -0.06 0.05 0.04 0.16 10 1 -0.00 -0.01 0.01 -0.01 -0.03 0.04 0.02 0.20 -0.24 11 1 0.00 0.01 0.00 0.01 0.02 0.01 -0.01 0.05 -0.18 12 1 0.01 0.02 -0.01 0.03 0.06 -0.02 -0.17 -0.26 0.12 13 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 14 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.01 0.01 0.09 0.00 -0.00 -0.02 0.00 0.00 0.00 17 1 0.05 -0.05 -0.55 -0.01 0.01 0.14 0.00 -0.00 -0.00 18 6 0.01 -0.01 -0.11 -0.00 0.00 0.03 0.00 -0.00 0.00 19 1 -0.07 0.06 0.68 0.01 -0.01 -0.17 0.00 -0.00 0.00 20 6 -0.00 0.00 0.06 0.00 -0.00 -0.01 -0.00 0.00 -0.00 21 1 0.04 -0.03 -0.36 -0.01 0.01 0.09 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.00 0.00 0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 26 8 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.00 27 8 -0.01 0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.01 -0.01 28 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 -0.02 0.02 0.02 40 41 42 A A A Frequencies -- 1016.4263 1017.3920 1094.5171 Red. masses -- 1.3591 5.9074 1.4714 Frc consts -- 0.8273 3.6027 1.0386 IR Inten -- 0.1764 1.8847 4.4543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.05 -0.01 0.02 -0.01 -0.04 -0.07 -0.09 2 6 -0.02 -0.05 0.01 -0.01 -0.01 0.00 0.03 -0.02 -0.00 3 6 -0.03 -0.07 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.10 4 1 0.30 -0.03 -0.30 0.05 0.00 -0.08 0.01 -0.01 0.16 5 1 -0.17 0.22 0.29 -0.05 0.06 0.08 0.02 0.03 0.15 6 6 0.09 0.02 0.05 0.02 0.01 0.01 0.02 0.06 -0.10 7 1 -0.13 0.14 0.01 -0.03 0.04 0.00 0.14 0.37 0.30 8 1 -0.02 0.37 0.18 -0.00 0.08 0.04 -0.15 -0.34 -0.04 9 1 -0.14 -0.24 -0.18 -0.03 -0.05 -0.04 -0.03 -0.19 0.12 10 1 0.20 0.02 -0.03 0.05 0.01 -0.01 -0.14 -0.32 0.37 11 1 -0.06 -0.24 0.21 -0.01 -0.06 0.05 0.12 0.16 0.10 12 1 0.25 0.21 -0.23 0.06 0.04 -0.05 0.14 0.35 -0.11 13 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.05 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 0.02 -0.00 -0.25 -0.32 0.00 -0.00 -0.00 -0.00 17 1 0.01 0.02 -0.00 -0.24 -0.35 0.01 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.06 -0.01 -0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 0.10 0.09 -0.00 0.00 0.00 -0.00 20 6 -0.02 0.00 -0.00 0.34 -0.06 0.04 0.00 0.00 0.00 21 1 -0.02 0.00 -0.00 0.35 -0.05 0.04 0.00 0.00 0.00 22 6 0.00 0.00 -0.00 -0.04 -0.06 0.00 -0.00 -0.00 0.00 23 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.01 -0.02 0.00 -0.09 0.37 -0.04 -0.00 -0.00 -0.00 25 1 -0.00 -0.02 0.00 -0.00 0.42 -0.04 -0.00 -0.00 0.00 26 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 28 1 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 43 44 45 A A A Frequencies -- 1104.0044 1105.0131 1118.9582 Red. masses -- 2.0106 1.6360 1.5717 Frc consts -- 1.4438 1.1770 1.1595 IR Inten -- 19.7391 4.1119 3.9112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.10 0.07 -0.01 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.15 -0.06 0.04 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 -0.00 0.00 5 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.12 0.02 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 0.20 -0.22 -0.02 -0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 0.10 -0.29 -0.21 -0.00 0.01 0.00 9 1 0.00 0.01 0.00 0.19 0.38 0.25 -0.00 -0.01 -0.01 10 1 0.00 -0.00 -0.00 0.30 0.02 -0.04 -0.01 0.00 0.00 11 1 -0.00 -0.01 0.00 -0.12 -0.35 0.31 0.00 0.01 -0.01 12 1 0.00 0.00 -0.00 0.26 0.10 -0.24 -0.01 -0.00 0.01 13 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 14 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 15 6 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.04 -0.01 16 6 0.06 -0.05 0.01 -0.00 -0.00 -0.00 -0.11 -0.01 -0.01 17 1 0.37 -0.32 0.06 -0.01 0.01 -0.00 -0.39 0.23 -0.06 18 6 -0.00 0.14 -0.01 0.00 -0.00 0.00 0.06 -0.08 0.01 19 1 0.33 0.27 0.01 0.00 -0.00 0.00 0.27 -0.01 0.03 20 6 -0.14 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.09 -0.01 21 1 -0.18 -0.16 -0.00 0.00 0.01 -0.00 0.12 0.65 -0.05 22 6 -0.09 -0.17 0.01 0.00 0.00 -0.00 -0.06 -0.05 -0.00 23 17 0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 24 6 0.05 0.04 0.00 0.00 -0.00 0.00 0.06 -0.07 0.01 25 1 0.61 0.24 0.04 0.01 0.00 0.00 0.47 0.07 0.04 26 8 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.00 27 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.04 -0.01 0.03 0.01 -0.01 0.00 46 47 48 A A A Frequencies -- 1167.4651 1198.7569 1310.8104 Red. masses -- 4.0010 1.1310 1.4660 Frc consts -- 3.2130 0.9576 1.4841 IR Inten -- 8.0324 13.6253 27.4397 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 0.01 -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 -0.00 -0.00 0.00 4 1 -0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 5 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 8 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 10 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 11 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 13 6 0.05 0.05 0.00 -0.01 -0.01 -0.00 0.03 0.01 0.00 14 8 -0.05 0.12 -0.02 0.00 -0.01 0.00 -0.02 0.03 -0.00 15 6 0.35 -0.05 0.04 -0.02 0.00 -0.00 0.01 -0.13 0.01 16 6 0.01 0.03 -0.00 -0.03 0.03 -0.01 0.03 0.01 0.00 17 1 -0.43 0.43 -0.08 -0.35 0.30 -0.06 -0.28 0.28 -0.05 18 6 -0.06 0.12 -0.02 0.07 0.02 0.01 0.04 0.02 0.00 19 1 -0.07 0.13 -0.02 0.66 0.23 0.04 -0.39 -0.14 -0.03 20 6 0.01 0.02 -0.00 -0.01 -0.04 0.00 0.03 0.00 0.00 21 1 0.04 0.29 -0.02 -0.09 -0.50 0.04 -0.04 -0.40 0.03 22 6 -0.16 -0.18 0.00 0.00 0.01 -0.00 -0.09 0.10 -0.02 23 17 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.02 -0.07 0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 25 1 -0.44 -0.26 -0.02 -0.16 -0.05 -0.01 0.63 0.22 0.04 26 8 -0.10 -0.13 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 27 8 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.08 -0.04 0.02 49 50 51 A A A Frequencies -- 1326.2782 1344.7420 1356.9597 Red. masses -- 2.5287 4.6394 4.9601 Frc consts -- 2.6207 4.9430 5.3811 IR Inten -- 26.1115 788.2374 52.5968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 2 6 0.13 0.30 -0.03 -0.02 -0.06 -0.02 0.00 0.01 0.01 3 6 -0.05 -0.10 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 4 1 0.13 0.04 -0.36 -0.05 -0.01 0.10 0.01 0.00 -0.02 5 1 -0.04 0.18 0.34 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 6 6 -0.03 -0.07 0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 7 1 -0.08 -0.33 -0.26 0.01 0.07 0.06 -0.00 -0.01 -0.01 8 1 0.09 -0.11 -0.08 -0.01 0.05 0.02 -0.00 -0.01 -0.00 9 1 -0.09 -0.05 -0.16 0.02 0.02 0.02 -0.00 -0.01 -0.00 10 1 -0.17 -0.25 0.32 0.02 0.04 -0.05 -0.00 -0.01 0.00 11 1 0.04 -0.08 0.19 -0.02 -0.00 -0.05 0.01 0.00 0.01 12 1 -0.15 -0.01 0.10 0.03 -0.03 -0.02 -0.00 0.01 0.00 13 6 0.03 0.00 0.00 0.41 0.11 0.03 -0.11 -0.02 -0.01 14 8 -0.00 0.01 -0.00 -0.05 0.07 -0.01 0.03 -0.03 0.01 15 6 -0.01 0.02 -0.00 -0.12 0.15 -0.03 0.07 0.15 -0.01 16 6 -0.00 -0.00 -0.00 0.01 -0.03 0.00 0.22 -0.16 0.04 17 1 0.03 -0.03 0.01 0.19 -0.19 0.04 -0.40 0.38 -0.07 18 6 -0.00 -0.01 0.00 -0.02 -0.07 0.00 -0.20 -0.05 -0.01 19 1 0.05 0.01 0.00 0.23 0.01 0.02 -0.07 -0.00 -0.01 20 6 -0.00 0.00 -0.00 0.03 0.06 -0.00 0.04 0.26 -0.02 21 1 0.00 0.01 -0.00 -0.02 -0.24 0.02 -0.07 -0.35 0.03 22 6 0.01 -0.00 0.00 0.04 0.01 0.00 0.17 -0.14 0.03 23 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.01 -0.00 -0.00 -0.11 -0.07 -0.00 -0.26 -0.06 -0.02 25 1 -0.03 -0.01 -0.00 0.12 0.02 0.01 0.36 0.17 0.02 26 8 -0.01 -0.01 -0.00 -0.16 -0.15 -0.00 0.03 0.04 -0.00 27 8 -0.01 -0.00 -0.00 -0.04 0.01 -0.01 0.01 -0.00 0.00 28 1 0.16 -0.07 0.08 0.60 -0.29 0.09 -0.16 0.08 -0.02 52 53 54 A A A Frequencies -- 1391.4320 1437.1558 1439.5119 Red. masses -- 1.2729 1.3049 1.2575 Frc consts -- 1.4520 1.5879 1.5353 IR Inten -- 18.1768 10.7609 15.7205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.06 -0.10 0.07 -0.00 -0.00 0.02 2 6 -0.03 -0.02 0.02 0.01 0.06 0.05 0.03 0.03 -0.07 3 6 -0.02 0.00 -0.02 -0.00 -0.02 -0.00 -0.01 -0.01 0.01 4 1 -0.01 -0.01 -0.01 0.07 0.09 -0.26 -0.05 -0.10 0.22 5 1 0.01 -0.02 -0.03 -0.04 -0.11 -0.15 0.04 0.17 0.27 6 6 0.01 0.02 -0.00 -0.01 -0.03 -0.03 -0.03 -0.11 -0.04 7 1 0.02 -0.02 -0.02 -0.01 0.02 0.03 -0.04 0.29 0.33 8 1 -0.02 -0.02 0.01 -0.08 0.08 0.06 -0.05 0.53 0.10 9 1 -0.03 -0.07 0.02 0.07 0.03 0.10 0.32 0.40 0.20 10 1 0.00 0.03 -0.05 0.23 0.11 -0.35 -0.04 -0.02 0.05 11 1 0.00 0.03 -0.03 0.04 0.51 -0.28 -0.05 -0.05 -0.06 12 1 0.02 0.04 -0.01 0.41 0.30 -0.19 0.02 -0.07 -0.02 13 6 -0.07 -0.09 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 14 8 0.00 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 16 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 17 1 -0.05 0.06 -0.01 0.01 -0.01 0.00 -0.02 0.02 -0.00 18 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 20 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.01 0.10 -0.01 -0.00 -0.02 0.00 0.00 0.03 -0.00 22 6 0.03 -0.02 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 23 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 25 1 -0.05 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 26 8 0.01 0.05 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 27 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 28 1 0.88 -0.38 0.14 -0.03 0.01 0.01 0.08 -0.04 0.00 55 56 57 A A A Frequencies -- 1453.2786 1468.1243 1493.8254 Red. masses -- 1.3440 3.0260 1.0470 Frc consts -- 1.6724 3.8428 1.3766 IR Inten -- 18.7395 73.2014 0.5541 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.07 -0.00 -0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.02 0.01 0.13 0.00 0.00 0.01 -0.00 -0.01 -0.00 3 6 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 0.11 0.14 -0.39 0.02 0.04 -0.08 -0.01 -0.01 0.03 5 1 -0.06 -0.23 -0.36 -0.02 -0.05 -0.07 0.00 0.01 0.01 6 6 0.00 -0.04 -0.07 0.00 0.00 -0.00 0.03 -0.02 0.02 7 1 0.02 0.07 0.08 -0.01 -0.00 -0.01 -0.44 0.24 -0.08 8 1 -0.25 0.20 0.18 -0.02 -0.03 0.01 -0.08 -0.28 0.04 9 1 0.18 0.02 0.33 -0.00 -0.01 0.00 0.08 0.31 -0.26 10 1 -0.02 -0.05 0.08 0.03 -0.01 -0.00 0.47 -0.11 0.05 11 1 0.13 -0.09 0.36 0.02 0.02 0.04 0.18 0.31 0.22 12 1 -0.32 0.06 0.19 -0.02 0.01 0.01 -0.15 -0.23 0.02 13 6 0.01 0.00 0.00 0.11 0.03 0.01 -0.00 -0.00 -0.00 14 8 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 0.00 0.00 15 6 0.00 0.01 -0.00 -0.13 -0.21 0.01 0.00 0.00 -0.00 16 6 -0.01 -0.00 -0.00 0.10 0.02 0.01 -0.00 -0.00 -0.00 17 1 0.02 -0.02 0.00 -0.32 0.40 -0.07 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.03 0.09 -0.01 0.00 -0.00 0.00 19 1 -0.00 -0.01 0.00 0.06 0.14 -0.01 -0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 -0.08 -0.11 0.00 0.00 0.00 -0.00 21 1 -0.00 -0.03 0.00 0.05 0.65 -0.05 -0.00 -0.01 0.00 22 6 -0.01 0.00 -0.00 0.21 -0.05 0.03 -0.00 -0.00 -0.00 23 17 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 -0.08 0.12 -0.02 0.00 -0.00 0.00 25 1 0.00 -0.01 0.00 0.02 0.18 -0.02 -0.00 -0.00 -0.00 26 8 -0.01 -0.00 -0.00 -0.01 -0.03 0.00 0.00 0.00 -0.00 27 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.01 -0.19 0.08 -0.03 0.04 -0.02 0.00 58 59 60 A A A Frequencies -- 1504.9162 1513.8523 1517.1604 Red. masses -- 1.0504 1.0457 2.3028 Frc consts -- 1.4016 1.4120 3.1230 IR Inten -- 3.7204 21.8424 7.7122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.01 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 4 1 -0.01 -0.02 0.04 -0.02 -0.05 0.10 -0.00 -0.00 0.01 5 1 0.01 0.02 0.02 0.03 0.07 0.09 0.00 0.00 0.01 6 6 -0.03 -0.02 0.02 -0.02 0.02 -0.01 -0.00 0.00 -0.00 7 1 0.21 0.11 0.30 0.39 -0.24 0.03 0.04 -0.02 0.01 8 1 0.40 0.11 -0.28 0.05 0.26 -0.01 0.01 0.02 -0.01 9 1 -0.13 0.01 -0.29 -0.09 -0.32 0.24 -0.01 -0.03 0.02 10 1 0.07 0.14 -0.32 0.46 -0.16 0.15 0.03 -0.01 -0.00 11 1 0.17 0.08 0.35 0.13 0.32 0.09 0.01 0.02 0.02 12 1 -0.24 0.31 0.24 -0.08 -0.35 -0.05 -0.01 -0.01 0.00 13 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.12 0.06 -0.02 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.01 17 1 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.35 0.17 -0.05 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.18 0.06 0.01 19 1 0.01 0.00 0.00 0.02 0.01 0.00 -0.61 -0.22 -0.04 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.09 -0.02 21 1 0.00 0.00 0.00 0.01 0.01 -0.00 -0.17 -0.27 0.01 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.12 0.01 23 17 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 0.06 0.01 25 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.42 -0.13 -0.03 26 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 27 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.02 0.00 61 62 63 A A A Frequencies -- 1530.7570 1626.0072 1640.9153 Red. masses -- 1.0802 5.9641 3.1322 Frc consts -- 1.4914 9.2905 4.9690 IR Inten -- 17.2515 66.7450 119.3122 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.03 2 6 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.05 0.05 0.31 3 6 -0.00 0.01 0.05 0.00 -0.00 -0.04 0.03 -0.03 -0.27 4 1 0.09 0.15 -0.30 -0.02 -0.06 0.07 -0.16 -0.32 0.35 5 1 -0.07 -0.21 -0.27 0.02 0.07 0.05 0.14 0.39 0.28 6 6 -0.02 -0.03 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.03 7 1 0.10 0.19 0.30 -0.01 0.03 0.02 -0.00 0.17 0.16 8 1 0.33 0.07 -0.24 0.01 -0.02 -0.02 0.11 -0.14 -0.13 9 1 -0.07 0.08 -0.29 -0.00 0.01 -0.03 -0.06 -0.01 -0.19 10 1 0.00 -0.16 0.32 -0.02 -0.02 0.03 -0.10 -0.09 0.18 11 1 -0.10 -0.03 -0.24 -0.01 0.00 -0.03 -0.05 0.02 -0.19 12 1 0.14 -0.32 -0.19 0.03 -0.01 -0.03 0.16 -0.00 -0.14 13 6 -0.00 -0.00 0.00 0.08 -0.14 0.02 0.03 -0.06 0.01 14 8 0.00 0.00 -0.00 -0.05 0.10 -0.01 -0.01 0.03 -0.00 15 6 0.00 0.00 -0.00 -0.08 -0.29 0.02 -0.00 0.05 -0.00 16 6 -0.00 -0.00 -0.00 -0.07 0.21 -0.03 0.01 -0.03 0.00 17 1 0.00 -0.00 0.00 0.29 -0.08 0.04 -0.04 0.01 -0.00 18 6 0.00 -0.00 0.00 -0.12 -0.20 0.01 0.02 0.03 -0.00 19 1 -0.00 -0.00 -0.00 0.27 -0.08 0.03 -0.04 0.01 -0.00 20 6 0.00 0.00 -0.00 0.08 0.35 -0.02 -0.01 -0.04 0.00 21 1 -0.00 -0.00 0.00 -0.07 -0.49 0.04 0.01 0.06 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.19 0.02 -0.00 0.03 -0.00 23 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.14 0.16 -0.00 -0.01 -0.02 0.00 25 1 -0.00 -0.00 0.00 -0.24 0.02 -0.02 0.03 -0.01 0.00 26 8 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 27 8 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 28 1 0.03 -0.01 0.01 -0.21 0.12 -0.03 -0.13 0.07 -0.01 64 65 66 A A A Frequencies -- 1648.9290 1684.4346 3038.3019 Red. masses -- 6.0534 6.6830 1.0423 Frc consts -- 9.6974 11.1720 5.6691 IR Inten -- 0.8814 94.8655 4.7591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.02 2 6 0.00 -0.00 -0.00 -0.02 0.01 0.11 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.01 -0.02 -0.09 0.00 0.00 0.00 4 1 0.00 0.00 -0.00 -0.07 -0.09 0.08 -0.00 -0.00 -0.00 5 1 -0.00 -0.00 -0.00 0.05 0.11 0.07 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.02 7 1 0.00 -0.00 0.00 0.03 0.04 0.06 -0.14 -0.17 0.19 8 1 0.00 0.00 -0.00 0.05 -0.05 -0.06 -0.21 0.06 -0.27 9 1 -0.00 -0.00 0.00 -0.04 -0.04 -0.06 0.52 -0.27 -0.20 10 1 0.00 0.00 -0.00 -0.03 -0.02 0.04 -0.02 -0.19 -0.11 11 1 0.00 -0.00 0.00 -0.01 0.02 -0.05 -0.47 0.18 0.17 12 1 -0.00 0.00 0.00 0.05 0.02 -0.04 0.16 -0.05 0.21 13 6 0.02 0.04 -0.00 -0.14 0.53 -0.07 0.00 0.00 -0.00 14 8 0.01 -0.03 0.00 0.09 -0.29 0.04 0.00 -0.00 -0.00 15 6 -0.21 0.04 -0.02 0.04 -0.16 0.02 0.00 -0.00 0.00 16 6 0.31 -0.16 0.04 -0.02 0.08 -0.01 -0.00 -0.00 -0.00 17 1 -0.28 0.37 -0.06 0.11 -0.01 0.01 0.00 0.00 0.00 18 6 -0.31 -0.01 -0.03 -0.03 -0.05 0.00 -0.00 0.00 0.00 19 1 0.29 0.22 0.01 0.09 -0.01 0.01 0.00 -0.00 0.00 20 6 0.13 -0.05 0.02 0.02 0.08 -0.01 -0.00 -0.00 0.00 21 1 0.16 0.03 0.01 -0.01 -0.09 0.01 0.00 -0.00 0.00 22 6 -0.25 0.12 -0.03 0.02 -0.05 0.01 0.00 0.00 -0.00 23 17 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.31 0.04 0.03 0.01 0.06 -0.00 -0.00 0.00 -0.00 25 1 -0.34 -0.21 -0.01 -0.06 0.05 -0.01 0.00 0.00 0.00 26 8 0.00 -0.00 0.00 -0.03 -0.08 0.00 -0.00 -0.00 -0.00 27 8 -0.00 0.00 -0.00 -0.02 0.03 -0.00 0.00 0.00 -0.00 28 1 0.03 -0.02 0.01 0.53 -0.35 0.10 -0.00 -0.00 0.00 67 68 69 A A A Frequencies -- 3044.1972 3099.0316 3105.2636 Red. masses -- 1.0431 1.0944 1.0932 Frc consts -- 5.6952 6.1927 6.2106 IR Inten -- 36.1787 2.2172 10.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 0.02 -0.02 0.01 -0.07 0.04 -0.03 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.01 0.03 0.02 -0.08 0.01 -0.02 -0.03 0.00 -0.01 7 1 -0.12 -0.15 0.16 0.10 0.16 -0.16 0.04 0.07 -0.07 8 1 -0.17 0.05 -0.22 0.43 -0.11 0.59 0.16 -0.04 0.22 9 1 0.43 -0.22 -0.17 0.42 -0.22 -0.18 0.16 -0.09 -0.07 10 1 0.03 0.23 0.14 0.02 0.08 0.05 -0.05 -0.22 -0.13 11 1 0.57 -0.21 -0.21 -0.15 0.06 0.06 0.42 -0.15 -0.17 12 1 -0.19 0.06 -0.26 -0.16 0.05 -0.24 0.43 -0.13 0.61 13 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 8 -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 6 -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 6 -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 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 3142.2702 3150.7599 3182.5128 Red. masses -- 1.1022 1.1018 1.0585 Frc consts -- 6.4119 6.4444 6.3167 IR Inten -- 9.4222 11.7989 5.5294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.02 -0.06 -0.07 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.07 4 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.19 -0.51 -0.26 5 1 0.01 0.02 -0.02 0.01 0.01 -0.01 0.27 0.58 -0.46 6 6 0.03 0.04 -0.08 0.00 0.00 -0.01 -0.00 -0.00 0.00 7 1 -0.41 -0.55 0.56 -0.03 -0.04 0.04 0.02 0.02 -0.02 8 1 0.26 -0.06 0.32 0.03 -0.00 0.03 -0.00 0.00 -0.00 9 1 -0.15 0.08 0.04 -0.01 0.01 0.00 -0.00 0.00 0.00 10 1 -0.01 -0.07 -0.04 0.12 0.77 0.45 -0.00 -0.02 -0.01 11 1 0.01 -0.00 -0.00 -0.15 0.04 0.04 -0.00 0.00 0.00 12 1 -0.01 0.00 -0.02 0.23 -0.08 0.31 -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 8 -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 6 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 6 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 17 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 73 74 75 A A A Frequencies -- 3198.2025 3213.5012 3223.5888 Red. masses -- 1.0883 1.0778 1.0932 Frc consts -- 6.5588 6.5574 6.6933 IR Inten -- 11.5494 401.2160 6.4476 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 0.01 0.02 0.01 -0.00 -0.00 -0.00 5 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 17 1 -0.13 -0.15 0.00 0.04 0.04 -0.00 0.13 0.15 -0.00 18 6 0.03 -0.08 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.00 19 1 -0.31 0.87 -0.11 -0.00 0.00 -0.00 0.08 -0.24 0.03 20 6 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.08 0.01 -0.01 21 1 0.29 -0.05 0.03 -0.01 0.00 -0.00 0.92 -0.16 0.10 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 25 1 -0.00 0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 26 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 8 -0.00 -0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.00 28 1 0.00 0.01 -0.00 0.40 0.91 -0.06 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3234.5889 3245.1375 3274.8460 Red. masses -- 1.0934 1.0914 1.1179 Frc consts -- 6.7402 6.7718 7.0637 IR Inten -- 4.1547 4.7736 6.8894 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 -0.04 -0.09 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.24 0.67 0.36 5 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.20 0.43 -0.36 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 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 8 -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 -0.06 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.63 0.72 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 -0.08 0.22 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.13 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 17 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.03 -0.08 0.01 0.00 -0.00 0.00 25 1 -0.01 0.01 -0.00 -0.33 0.93 -0.12 0.00 0.00 -0.00 26 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 -0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 17 and mass 34.96885 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 8 and mass 15.99491 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 228.05532 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1397.608552 9856.305853 10812.548575 X 0.999871 -0.015499 -0.004318 Y 0.015493 0.999879 -0.001443 Z 0.004340 0.001376 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06197 0.00879 0.00801 Rotational constants (GHZ): 1.29131 0.18311 0.16691 1 imaginary frequencies ignored. Zero-point vibrational energy 571228.4 (Joules/Mol) 136.52686 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.96 43.32 75.82 82.86 121.37 (Kelvin) 158.37 203.43 235.02 256.47 279.22 288.85 308.68 430.21 482.39 562.06 580.79 595.76 618.15 624.00 630.47 637.42 736.70 782.74 970.05 977.59 1026.79 1091.15 1111.96 1154.52 1173.76 1177.49 1297.87 1334.60 1351.25 1396.19 1420.69 1421.54 1436.33 1462.41 1463.80 1574.77 1588.42 1589.87 1609.93 1679.72 1724.74 1885.96 1908.22 1934.78 1952.36 2001.96 2067.75 2071.14 2090.94 2112.30 2149.28 2165.24 2178.10 2182.86 2202.42 2339.46 2360.91 2372.44 2423.53 4371.44 4379.92 4458.82 4467.78 4521.03 4533.24 4578.93 4601.50 4623.51 4638.03 4653.85 4669.03 4711.77 Zero-point correction= 0.217569 (Hartree/Particle) Thermal correction to Energy= 0.233449 Thermal correction to Enthalpy= 0.234394 Thermal correction to Gibbs Free Energy= 0.171702 Sum of electronic and zero-point Energies= -1112.532897 Sum of electronic and thermal Energies= -1112.517017 Sum of electronic and thermal Enthalpies= -1112.516072 Sum of electronic and thermal Free Energies= -1112.578764 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.492 57.199 131.946 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.175 Rotational 0.889 2.981 33.365 Vibrational 144.714 51.238 56.406 Vibration 1 0.593 1.986 6.691 Vibration 2 0.594 1.984 5.822 Vibration 3 0.596 1.977 4.713 Vibration 4 0.596 1.974 4.538 Vibration 5 0.601 1.960 3.787 Vibration 6 0.606 1.941 3.268 Vibration 7 0.615 1.912 2.785 Vibration 8 0.623 1.887 2.511 Vibration 9 0.629 1.869 2.347 Vibration 10 0.635 1.848 2.189 Vibration 11 0.638 1.839 2.126 Vibration 12 0.644 1.819 2.005 Vibration 13 0.692 1.676 1.422 Vibration 14 0.716 1.605 1.235 Vibration 15 0.758 1.490 0.998 Vibration 16 0.769 1.462 0.949 Vibration 17 0.778 1.440 0.912 Vibration 18 0.791 1.406 0.860 Vibration 19 0.794 1.397 0.847 Vibration 20 0.798 1.387 0.832 Vibration 21 0.803 1.376 0.817 Vibration 22 0.867 1.223 0.629 Vibration 23 0.899 1.153 0.557 Q Log10(Q) Ln(Q) Total Bot 0.105380D-78 -78.977240 -181.851816 Total V=0 0.125213D+22 21.097650 48.579134 Vib (Bot) 0.178191D-93 -93.749114 -215.865312 Vib (Bot) 1 0.106603D+02 1.027771 2.366530 Vib (Bot) 2 0.687662D+01 0.837375 1.928127 Vib (Bot) 3 0.392152D+01 0.593454 1.366479 Vib (Bot) 4 0.358683D+01 0.554710 1.277267 Vib (Bot) 5 0.243956D+01 0.387312 0.891818 Vib (Bot) 6 0.186061D+01 0.269655 0.620905 Vib (Bot) 7 0.143759D+01 0.157636 0.362970 Vib (Bot) 8 0.123635D+01 0.092143 0.212166 Vib (Bot) 9 0.112745D+01 0.052099 0.119962 Vib (Bot) 10 0.102976D+01 0.012734 0.029322 Vib (Bot) 11 0.992926D+00 -0.003083 -0.007099 Vib (Bot) 12 0.924055D+00 -0.034302 -0.078984 Vib (Bot) 13 0.636368D+00 -0.196292 -0.451978 Vib (Bot) 14 0.555470D+00 -0.255339 -0.587941 Vib (Bot) 15 0.459357D+00 -0.337850 -0.777927 Vib (Bot) 16 0.440352D+00 -0.356200 -0.820180 Vib (Bot) 17 0.425968D+00 -0.370623 -0.853392 Vib (Bot) 18 0.405662D+00 -0.391836 -0.902235 Vib (Bot) 19 0.400587D+00 -0.397303 -0.914823 Vib (Bot) 20 0.395066D+00 -0.403331 -0.928703 Vib (Bot) 21 0.389260D+00 -0.409760 -0.943507 Vib (Bot) 22 0.317537D+00 -0.498205 -1.147160 Vib (Bot) 23 0.290113D+00 -0.537433 -1.237486 Vib (V=0) 0.211727D+07 6.325776 14.565637 Vib (V=0) 1 0.111721D+02 1.048133 2.413416 Vib (V=0) 2 0.739477D+01 0.868925 2.000773 Vib (V=0) 3 0.445327D+01 0.648679 1.493638 Vib (V=0) 4 0.412151D+01 0.615056 1.416219 Vib (V=0) 5 0.299027D+01 0.475711 1.095365 Vib (V=0) 6 0.242662D+01 0.385002 0.886500 Vib (V=0) 7 0.202206D+01 0.305794 0.704117 Vib (V=0) 8 0.183363D+01 0.263312 0.606298 Vib (V=0) 9 0.173335D+01 0.238886 0.550056 Vib (V=0) 10 0.164473D+01 0.216094 0.497574 Vib (V=0) 11 0.161171D+01 0.207287 0.477296 Vib (V=0) 12 0.155066D+01 0.190515 0.438678 Vib (V=0) 13 0.130930D+01 0.117039 0.269492 Vib (V=0) 14 0.124736D+01 0.095992 0.221029 Vib (V=0) 15 0.117898D+01 0.071505 0.164647 Vib (V=0) 16 0.116627D+01 0.066798 0.153807 Vib (V=0) 17 0.115685D+01 0.063276 0.145699 Vib (V=0) 18 0.114386D+01 0.058375 0.134412 Vib (V=0) 19 0.114068D+01 0.057164 0.131624 Vib (V=0) 20 0.113724D+01 0.055853 0.128606 Vib (V=0) 21 0.113366D+01 0.054482 0.125450 Vib (V=0) 22 0.109231D+01 0.038346 0.088294 Vib (V=0) 23 0.107807D+01 0.032647 0.075173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.135367D+09 8.131514 18.723503 Rotational 0.436877D+07 6.640359 15.289993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000132 -0.000000214 -0.000000019 2 6 0.000000590 0.000000472 -0.000000554 3 6 0.000002774 -0.000000192 -0.000002753 4 1 0.000000613 0.000000392 0.000000647 5 1 -0.000000750 -0.000000066 -0.000000135 6 6 0.000000158 -0.000000318 0.000000266 7 1 0.000000394 -0.000000154 0.000000252 8 1 0.000000120 -0.000000139 0.000000330 9 1 0.000000247 -0.000000158 0.000000317 10 1 -0.000000160 0.000000018 -0.000000089 11 1 -0.000000100 -0.000000089 0.000000137 12 1 -0.000000181 -0.000000044 0.000000128 13 6 0.000001183 -0.000000059 -0.000000984 14 8 -0.000000221 0.000000750 0.000000091 15 6 -0.000001827 -0.000001179 0.000000534 16 6 0.000000731 0.000005178 -0.000001196 17 1 -0.000001023 0.000000724 0.000000511 18 6 -0.000000713 0.000000176 0.000000519 19 1 -0.000000549 0.000000168 -0.000000322 20 6 -0.000000344 -0.000000020 0.000000084 21 1 -0.000000316 0.000000001 -0.000000056 22 6 -0.000000025 -0.000000024 0.000000159 23 17 0.000000235 -0.000000162 0.000000161 24 6 0.000002349 -0.000000665 -0.000000917 25 1 -0.000000686 0.000000828 0.000000448 26 8 0.000002277 -0.000005112 -0.000002445 27 8 -0.000005702 -0.000000102 0.000004742 28 1 0.000001060 -0.000000008 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005702 RMS 0.000001382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008154 RMS 0.000001409 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03983 0.00133 0.00160 0.00207 0.00234 Eigenvalues --- 0.00301 0.00347 0.01164 0.01189 0.01664 Eigenvalues --- 0.01755 0.01837 0.02109 0.02224 0.02283 Eigenvalues --- 0.02403 0.02521 0.02619 0.02782 0.03023 Eigenvalues --- 0.03339 0.03888 0.04197 0.04302 0.05676 Eigenvalues --- 0.05730 0.05936 0.05989 0.06217 0.07110 Eigenvalues --- 0.07807 0.08748 0.10998 0.11321 0.11890 Eigenvalues --- 0.12547 0.12630 0.12771 0.13247 0.14350 Eigenvalues --- 0.14415 0.14832 0.15001 0.15936 0.18367 Eigenvalues --- 0.18751 0.18908 0.19416 0.20443 0.20619 Eigenvalues --- 0.21262 0.24647 0.26038 0.29820 0.30713 Eigenvalues --- 0.31982 0.32536 0.33318 0.33447 0.34252 Eigenvalues --- 0.34382 0.34943 0.35144 0.36139 0.36552 Eigenvalues --- 0.36570 0.36753 0.37132 0.37184 0.37716 Eigenvalues --- 0.42436 0.42633 0.46940 0.47332 0.47743 Eigenvalues --- 0.51374 0.54675 0.67762 Eigenvectors required to have negative eigenvalues: R9 R28 A12 A48 A47 1 -0.65236 0.59644 -0.18092 0.17685 -0.17657 A46 R16 A14 A15 R5 1 0.16124 -0.12331 0.12244 0.08600 0.08403 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035777 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83652 0.00000 0.00000 0.00000 0.00000 2.83652 R2 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R3 2.07668 0.00000 0.00000 -0.00000 -0.00000 2.07668 R4 2.07033 0.00000 0.00000 -0.00000 -0.00000 2.07033 R5 2.59316 -0.00000 0.00000 0.00000 0.00000 2.59316 R6 2.84139 0.00000 0.00000 0.00000 0.00000 2.84139 R7 2.04790 -0.00000 0.00000 -0.00000 -0.00000 2.04790 R8 2.05215 -0.00000 0.00000 0.00000 0.00000 2.05215 R9 3.81913 0.00000 0.00000 0.00004 0.00004 3.81917 R10 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 R11 2.07117 0.00000 0.00000 -0.00000 -0.00000 2.07117 R12 2.07655 0.00000 0.00000 -0.00000 -0.00000 2.07655 R13 2.35148 0.00000 0.00000 0.00000 0.00000 2.35148 R14 2.83880 0.00000 0.00000 0.00001 0.00001 2.83881 R15 2.45676 0.00000 0.00000 -0.00000 -0.00000 2.45676 R16 3.22371 0.00000 0.00000 0.00002 0.00002 3.22373 R17 2.64522 0.00000 0.00000 0.00001 0.00001 2.64523 R18 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R19 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04883 R20 2.63389 0.00000 0.00000 -0.00000 -0.00000 2.63389 R21 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R22 2.63825 -0.00000 0.00000 -0.00000 -0.00000 2.63825 R23 2.05021 -0.00000 0.00000 -0.00000 -0.00000 2.05021 R24 2.63705 -0.00000 0.00000 -0.00000 -0.00000 2.63705 R25 3.32803 -0.00000 0.00000 0.00000 0.00000 3.32803 R26 2.62798 -0.00000 0.00000 -0.00000 -0.00000 2.62798 R27 2.04749 0.00000 0.00000 -0.00000 -0.00000 2.04749 R28 3.43930 -0.00000 0.00000 -0.00000 -0.00000 3.43930 R29 1.89561 -0.00000 0.00000 0.00001 0.00001 1.89561 A1 1.95281 -0.00000 0.00000 -0.00000 -0.00000 1.95281 A2 1.92042 -0.00000 0.00000 -0.00000 -0.00000 1.92042 A3 1.92894 -0.00000 0.00000 -0.00000 -0.00000 1.92894 A4 1.89562 0.00000 0.00000 0.00000 0.00000 1.89562 A5 1.89287 -0.00000 0.00000 -0.00000 -0.00000 1.89287 A6 1.87092 0.00000 0.00000 0.00000 0.00000 1.87092 A7 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A8 2.04071 -0.00000 0.00000 -0.00000 -0.00000 2.04071 A9 2.12329 -0.00000 0.00000 -0.00000 -0.00000 2.12329 A10 2.11720 0.00000 0.00000 0.00002 0.00002 2.11722 A11 2.11704 -0.00000 0.00000 -0.00002 -0.00002 2.11702 A12 1.36083 -0.00000 0.00000 -0.00007 -0.00007 1.36076 A13 2.03694 0.00000 0.00000 0.00000 0.00000 2.03695 A14 1.70033 -0.00000 0.00000 0.00000 0.00000 1.70033 A15 1.80303 0.00000 0.00000 0.00004 0.00004 1.80306 A16 1.96112 -0.00000 0.00000 -0.00000 -0.00000 1.96111 A17 1.93375 -0.00000 0.00000 -0.00000 -0.00000 1.93375 A18 1.91699 0.00000 0.00000 0.00000 0.00000 1.91699 A19 1.89259 0.00000 0.00000 0.00000 0.00000 1.89259 A20 1.89109 -0.00000 0.00000 -0.00000 -0.00000 1.89109 A21 1.86528 0.00000 0.00000 0.00000 0.00000 1.86528 A22 2.11517 -0.00001 0.00000 -0.00002 -0.00002 2.11515 A23 2.15912 -0.00000 0.00000 -0.00001 -0.00001 2.15912 A24 2.00889 0.00001 0.00000 0.00003 0.00003 2.00892 A25 1.52656 0.00000 0.00000 0.00002 0.00002 1.52658 A26 2.12233 0.00001 0.00000 0.00003 0.00003 2.12236 A27 2.06124 -0.00001 0.00000 -0.00002 -0.00002 2.06122 A28 2.09961 -0.00000 0.00000 -0.00001 -0.00001 2.09960 A29 2.08267 0.00000 0.00000 0.00000 0.00000 2.08267 A30 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A31 2.11091 -0.00000 0.00000 -0.00000 -0.00000 2.11091 A32 2.09505 -0.00000 0.00000 -0.00000 -0.00000 2.09504 A33 2.10387 0.00000 0.00000 0.00000 0.00000 2.10387 A34 2.08427 -0.00000 0.00000 -0.00000 -0.00000 2.08427 A35 2.11167 0.00000 0.00000 0.00000 0.00000 2.11167 A36 2.07684 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A37 2.09468 0.00000 0.00000 0.00000 0.00000 2.09468 A38 2.08100 -0.00000 0.00000 0.00000 0.00000 2.08100 A39 2.11898 0.00000 0.00000 0.00000 0.00000 2.11898 A40 2.08321 -0.00000 0.00000 -0.00000 -0.00000 2.08321 A41 2.07746 0.00000 0.00000 0.00001 0.00001 2.07747 A42 2.08455 0.00000 0.00000 0.00001 0.00001 2.08456 A43 2.12117 -0.00000 0.00000 -0.00001 -0.00001 2.12116 A44 1.82610 0.00000 0.00000 0.00000 0.00000 1.82610 A45 2.85204 0.00000 0.00000 -0.00001 -0.00001 2.85203 A46 1.62332 0.00000 0.00000 0.00002 0.00002 1.62334 A47 1.47282 -0.00000 0.00000 0.00003 0.00003 1.47285 A48 2.44008 -0.00000 0.00000 -0.00005 -0.00005 2.44003 D1 -0.11983 -0.00000 0.00000 -0.00004 -0.00004 -0.11987 D2 3.07416 0.00000 0.00000 -0.00000 -0.00000 3.07416 D3 1.98913 -0.00000 0.00000 -0.00004 -0.00004 1.98910 D4 -1.10006 0.00000 0.00000 -0.00000 -0.00000 -1.10006 D5 -2.23117 0.00000 0.00000 -0.00003 -0.00003 -2.23120 D6 0.96282 0.00000 0.00000 0.00000 0.00000 0.96282 D7 -0.05801 0.00000 0.00000 0.00004 0.00004 -0.05797 D8 -3.02827 -0.00000 0.00000 -0.00000 -0.00000 -3.02827 D9 1.53776 -0.00000 0.00000 -0.00001 -0.00001 1.53776 D10 3.02870 -0.00000 0.00000 0.00000 0.00000 3.02870 D11 0.05844 -0.00000 0.00000 -0.00004 -0.00004 0.05840 D12 -1.65872 -0.00000 0.00000 -0.00004 -0.00004 -1.65876 D13 -3.09352 -0.00000 0.00000 -0.00000 -0.00000 -3.09353 D14 -0.97345 -0.00000 0.00000 0.00000 0.00000 -0.97345 D15 1.08329 -0.00000 0.00000 0.00000 0.00000 1.08330 D16 0.10064 -0.00000 0.00000 0.00003 0.00003 0.10067 D17 2.22071 0.00000 0.00000 0.00004 0.00004 2.22075 D18 -2.00573 0.00000 0.00000 0.00004 0.00004 -2.00569 D19 2.97186 0.00000 0.00000 0.00049 0.00049 2.97235 D20 1.56847 0.00000 0.00000 0.00031 0.00031 1.56878 D21 -1.20765 0.00000 0.00000 0.00051 0.00051 -1.20714 D22 -2.61104 0.00000 0.00000 0.00032 0.00032 -2.61071 D23 0.88277 0.00000 0.00000 0.00053 0.00053 0.88330 D24 -0.52062 0.00000 0.00000 0.00034 0.00034 -0.52028 D25 -3.13913 -0.00000 0.00000 -0.00002 -0.00002 -3.13915 D26 0.00346 -0.00000 0.00000 -0.00002 -0.00002 0.00344 D27 3.13481 0.00000 0.00000 0.00020 0.00020 3.13501 D28 -0.00678 0.00000 0.00000 0.00021 0.00021 -0.00658 D29 -0.00770 0.00000 0.00000 0.00021 0.00021 -0.00749 D30 3.13389 0.00000 0.00000 0.00021 0.00021 3.13411 D31 0.00152 0.00000 0.00000 0.00001 0.00001 0.00154 D32 -3.13913 0.00000 0.00000 0.00001 0.00001 -3.13912 D33 -0.01719 0.00000 0.00000 0.00005 0.00005 -0.01714 D34 -0.00063 0.00000 0.00000 0.00001 0.00001 -0.00062 D35 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D36 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D37 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D38 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14128 D39 0.00081 -0.00000 0.00000 -0.00003 -0.00003 0.00078 D40 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D41 -3.14078 -0.00000 0.00000 -0.00002 -0.00002 -3.14080 D42 3.14105 0.00000 0.00000 0.00001 0.00001 3.14106 D43 -0.00035 0.00000 0.00000 0.00001 0.00001 -0.00033 D44 0.00014 -0.00000 0.00000 0.00000 0.00000 0.00014 D45 -3.14126 -0.00000 0.00000 0.00000 0.00000 -3.14125 D46 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D47 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D48 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D49 -3.14111 -0.00000 0.00000 -0.00001 -0.00001 -3.14112 D50 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D51 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D52 0.00031 -0.00000 0.00000 -0.00000 -0.00000 0.00031 D53 -3.14127 -0.00000 0.00000 -0.00001 -0.00001 -3.14127 D54 -0.00038 0.00000 0.00000 0.00001 0.00001 -0.00037 D55 3.14071 0.00000 0.00000 0.00002 0.00002 3.14073 D56 3.14122 0.00000 0.00000 0.00001 0.00001 3.14123 D57 -0.00087 0.00000 0.00000 0.00002 0.00002 -0.00085 D58 -1.43394 -0.00000 0.00000 -0.00018 -0.00018 -1.43411 D59 -0.00883 0.00000 0.00000 0.00001 0.00001 -0.00882 D60 2.87091 -0.00000 0.00000 -0.00006 -0.00006 2.87085 D61 0.01612 -0.00000 0.00000 -0.00004 -0.00004 0.01608 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000358 0.001200 YES Predicted change in Energy=-2.177049D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.501 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3722 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5036 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0837 -DE/DX = 0.0 ! ! R8 R(3,5) 1.086 -DE/DX = 0.0 ! ! R9 R(3,27) 2.021 -DE/DX = 0.0 ! ! R10 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R11 R(6,8) 1.096 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R13 R(13,14) 1.2443 -DE/DX = 0.0 ! ! R14 R(13,15) 1.5022 -DE/DX = 0.0 ! ! R15 R(13,26) 1.3001 -DE/DX = 0.0 ! ! R16 R(14,28) 1.7059 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3998 -DE/DX = 0.0 ! ! R18 R(15,24) 1.3998 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0842 -DE/DX = 0.0 ! ! R20 R(16,18) 1.3938 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0864 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3961 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0849 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3955 -DE/DX = 0.0 ! ! R25 R(22,23) 1.7611 -DE/DX = 0.0 ! ! R26 R(22,24) 1.3907 -DE/DX = 0.0 ! ! R27 R(24,25) 1.0835 -DE/DX = 0.0 ! ! R28 R(26,27) 1.82 -DE/DX = 0.0 ! ! R29 R(27,28) 1.0031 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.8876 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.0322 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5203 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.6112 -DE/DX = 0.0 ! ! A5 A(10,1,12) 108.4534 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.1958 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.3499 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.924 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.6558 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3067 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.2972 -DE/DX = 0.0 ! ! A12 A(2,3,27) 77.9699 -DE/DX = 0.0 ! ! A13 A(4,3,5) 116.7083 -DE/DX = 0.0 ! ! A14 A(4,3,27) 97.4216 -DE/DX = 0.0 ! ! A15 A(5,3,27) 103.3059 -DE/DX = 0.0 ! ! A16 A(2,6,7) 112.3636 -DE/DX = 0.0 ! ! A17 A(2,6,8) 110.7959 -DE/DX = 0.0 ! ! A18 A(2,6,9) 109.8352 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.4372 -DE/DX = 0.0 ! ! A20 A(7,6,9) 108.3514 -DE/DX = 0.0 ! ! A21 A(8,6,9) 106.8725 -DE/DX = 0.0 ! ! A22 A(14,13,15) 121.1906 -DE/DX = 0.0 ! ! A23 A(14,13,26) 123.7086 -DE/DX = 0.0 ! ! A24 A(15,13,26) 115.1008 -DE/DX = 0.0 ! ! A25 A(13,14,28) 87.4652 -DE/DX = 0.0 ! ! A26 A(13,15,16) 121.6007 -DE/DX = 0.0 ! ! A27 A(13,15,24) 118.1004 -DE/DX = 0.0 ! ! A28 A(16,15,24) 120.2989 -DE/DX = 0.0 ! ! A29 A(15,16,17) 119.3281 -DE/DX = 0.0 ! ! A30 A(15,16,18) 119.7255 -DE/DX = 0.0 ! ! A31 A(17,16,18) 120.9463 -DE/DX = 0.0 ! ! A32 A(16,18,19) 120.0374 -DE/DX = 0.0 ! ! A33 A(16,18,20) 120.543 -DE/DX = 0.0 ! ! A34 A(19,18,20) 119.4197 -DE/DX = 0.0 ! ! A35 A(18,20,21) 120.9896 -DE/DX = 0.0 ! ! A36 A(18,20,22) 118.9941 -DE/DX = 0.0 ! ! A37 A(21,20,22) 120.0162 -DE/DX = 0.0 ! ! A38 A(20,22,23) 119.2322 -DE/DX = 0.0 ! ! A39 A(20,22,24) 121.4087 -DE/DX = 0.0 ! ! A40 A(23,22,24) 119.3591 -DE/DX = 0.0 ! ! A41 A(15,24,22) 119.0298 -DE/DX = 0.0 ! ! A42 A(15,24,25) 119.4361 -DE/DX = 0.0 ! ! A43 A(22,24,25) 121.534 -DE/DX = 0.0 ! ! A44 A(13,26,27) 104.6278 -DE/DX = 0.0 ! ! A45 A(3,27,26) 163.4096 -DE/DX = 0.0 ! ! A46 A(3,27,28) 93.0092 -DE/DX = 0.0 ! ! A47 A(26,27,28) 84.3862 -DE/DX = 0.0 ! ! A48 A(14,28,27) 139.8061 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -6.8657 -DE/DX = 0.0 ! ! D2 D(10,1,2,6) 176.1365 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 113.969 -DE/DX = 0.0 ! ! D4 D(11,1,2,6) -63.0288 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -127.8366 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 55.1656 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -3.3236 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -173.5071 -DE/DX = 0.0 ! ! D9 D(1,2,3,27) 88.1073 -DE/DX = 0.0 ! ! D10 D(6,2,3,4) 173.5316 -DE/DX = 0.0 ! ! D11 D(6,2,3,5) 3.3481 -DE/DX = 0.0 ! ! D12 D(6,2,3,27) -95.0375 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -177.2459 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -55.7745 -DE/DX = 0.0 ! ! D15 D(1,2,6,9) 62.0681 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) 5.7661 -DE/DX = 0.0 ! ! D17 D(3,2,6,8) 127.2375 -DE/DX = 0.0 ! ! D18 D(3,2,6,9) -114.9198 -DE/DX = 0.0 ! ! D19 D(2,3,27,26) 170.2749 -DE/DX = 0.0 ! ! D20 D(2,3,27,28) 89.8667 -DE/DX = 0.0 ! ! D21 D(4,3,27,26) -69.1932 -DE/DX = 0.0 ! ! D22 D(4,3,27,28) -149.6015 -DE/DX = 0.0 ! ! D23 D(5,3,27,26) 50.5791 -DE/DX = 0.0 ! ! D24 D(5,3,27,28) -29.8291 -DE/DX = 0.0 ! ! D25 D(15,13,14,28) -179.8588 -DE/DX = 0.0 ! ! D26 D(26,13,14,28) 0.1982 -DE/DX = 0.0 ! ! D27 D(14,13,15,16) 179.6113 -DE/DX = 0.0 ! ! D28 D(14,13,15,24) -0.3887 -DE/DX = 0.0 ! ! D29 D(26,13,15,16) -0.4411 -DE/DX = 0.0 ! ! D30 D(26,13,15,24) 179.5589 -DE/DX = 0.0 ! ! D31 D(14,13,26,27) 0.0874 -DE/DX = 0.0 ! ! D32 D(15,13,26,27) -179.8588 -DE/DX = 0.0 ! ! D33 D(13,14,28,27) -0.985 -DE/DX = 0.0 ! ! D34 D(13,15,16,17) -0.0362 -DE/DX = 0.0 ! ! D35 D(13,15,16,18) -179.9978 -DE/DX = 0.0 ! ! D36 D(24,15,16,17) 179.9638 -DE/DX = 0.0 ! ! D37 D(24,15,16,18) 0.0022 -DE/DX = 0.0 ! ! D38 D(13,15,24,22) -179.9816 -DE/DX = 0.0 ! ! D39 D(13,15,24,25) 0.0465 -DE/DX = 0.0 ! ! D40 D(16,15,24,22) 0.0183 -DE/DX = 0.0 ! ! D41 D(16,15,24,25) -179.9535 -DE/DX = 0.0 ! ! D42 D(15,16,18,19) 179.9688 -DE/DX = 0.0 ! ! D43 D(15,16,18,20) -0.0198 -DE/DX = 0.0 ! ! D44 D(17,16,18,19) 0.0078 -DE/DX = 0.0 ! ! D45 D(17,16,18,20) -179.9808 -DE/DX = 0.0 ! ! D46 D(16,18,20,21) -179.9976 -DE/DX = 0.0 ! ! D47 D(16,18,20,22) 0.0164 -DE/DX = 0.0 ! ! D48 D(19,18,20,21) 0.0137 -DE/DX = 0.0 ! ! D49 D(19,18,20,22) -179.9723 -DE/DX = 0.0 ! ! D50 D(18,20,22,23) -179.9959 -DE/DX = 0.0 ! ! D51 D(18,20,22,24) 0.0047 -DE/DX = 0.0 ! ! D52 D(21,20,22,23) 0.018 -DE/DX = 0.0 ! ! D53 D(21,20,22,24) -179.9814 -DE/DX = 0.0 ! ! D54 D(20,22,24,15) -0.0219 -DE/DX = 0.0 ! ! D55 D(20,22,24,25) 179.9493 -DE/DX = 0.0 ! ! D56 D(23,22,24,15) 179.9787 -DE/DX = 0.0 ! ! D57 D(23,22,24,25) -0.0501 -DE/DX = 0.0 ! ! D58 D(13,26,27,3) -82.1586 -DE/DX = 0.0 ! ! D59 D(13,26,27,28) -0.5062 -DE/DX = 0.0 ! ! D60 D(3,27,28,14) 164.4907 -DE/DX = 0.0 ! ! D61 D(26,27,28,14) 0.9236 -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 0.179869D+01 0.457181D+01 0.152499D+02 x 0.610696D-01 0.155223D+00 0.517769D+00 y -0.148106D+01 -0.376449D+01 -0.125570D+02 z -0.101883D+01 -0.258960D+01 -0.863797D+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 0.168503D+03 0.249696D+02 0.277825D+02 aniso 0.171905D+03 0.254737D+02 0.283433D+02 xx 0.103888D+03 0.153946D+02 0.171288D+02 yx 0.354266D+01 0.524968D+00 0.584106D+00 yy 0.259843D+03 0.385047D+02 0.428423D+02 zx -0.291322D+02 -0.431695D+01 -0.480325D+01 zy 0.487147D+02 0.721878D+01 0.803197D+01 zz 0.141780D+03 0.210096D+02 0.233763D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02920937 0.05169519 0.02227617 6 0.07807131 2.36466781 -1.61616302 6 2.34139571 3.42839640 -2.30195439 1 4.11907784 2.69225262 -1.60063838 1 2.41766432 5.20861134 -3.31995870 6 -2.40390446 3.53213654 -2.35797559 1 -2.16547705 5.14954520 -3.62166867 1 -3.61944514 2.14183907 -3.29567299 1 -3.41678466 4.17150053 -0.66170061 1 1.84758079 -0.73971120 0.36046791 1 -0.89235299 0.51622756 1.85306994 1 -1.20663648 -1.40661131 -0.85708691 6 0.91793190 0.34630510 -9.66425319 8 -0.11134856 2.41399804 -9.22303660 6 0.88018126 -0.78931834 -12.26573544 6 2.04572699 -3.10676720 -12.78354282 1 3.00096936 -4.10921686 -11.27347411 6 1.96550297 -4.09237222 -15.22475327 1 2.86767229 -5.88964582 -15.63749937 6 0.73159762 -2.78764813 -17.15750225 1 0.66069855 -3.54214425 -19.06251170 6 -0.42063125 -0.47996081 -16.60888125 17 -1.98063474 1.17582160 -19.03798273 6 -0.36266113 0.53818499 -14.18683626 1 -1.25466266 2.33032140 -13.75694177 8 2.08632506 -0.98576744 -7.96246103 8 1.79986165 0.85476612 -5.07123473 1 0.86131971 2.08400355 -6.16733393 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.179869D+01 0.457181D+01 0.152499D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.179869D+01 0.457181D+01 0.152499D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.168503D+03 0.249696D+02 0.277825D+02 aniso 0.171905D+03 0.254737D+02 0.283433D+02 xx 0.102190D+03 0.151429D+02 0.168488D+02 yx -0.267029D+02 -0.395696D+01 -0.440271D+01 yy 0.135173D+03 0.200306D+02 0.222870D+02 zx 0.866777D+01 0.128443D+01 0.142912D+01 zy 0.366552D+02 0.543174D+01 0.604363D+01 zz 0.268148D+03 0.397354D+02 0.442116D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C11H13Cl1O3\BESSELMAN\05-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C11H14O3 perbenzoic acid and isobutene conformer 2\\0,1\C,-0. 0155335628,-0.0254975384,0.0153233412\C,-0.0100870474,-0.0047567316,1. 516190853\C,1.1643634576,-0.0038165678,2.2259142402\H,2.1239328993,-0. 0716740593,1.7268801536\H,1.1695899759,-0.0938151334,3.3081162715\C,-1 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MATERIAL COPIED FROM ONE SCHOLARLY BOOK WITHOUT CREDIT COMPRISES PLAGIARISM. MATERIAL COPIED FROM TWO SCHOLARLY BOOKS COMPRISES AN ESSAY. MATERIAL COPIED FROM THREE SCHOLARLY BOOKS COMPRISES A DISSERTATION. MATERIAL COPIED FROM FOUR SCHOLARLY BOOKS COMPRISES A FIFTH SCHOLARLY BOOK. -- C&EN, 25 FEB 1980 Job cpu time: 0 days 0 hours 54 minutes 49.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 34.7 seconds. File lengths (MBytes): RWF= 229 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 5 10:30:24 2020.