Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556875/Gau-16401.inp" -scrdir="/scratch/webmo-13362/556875/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16402. 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 16-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=DiEthy lEther) 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=1,70=2201,71=2,72=8,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=8/2; 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=1,70=2205,71=1,72=8,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=8/2; 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; ------------------------------------------------------ C9H16O2N2 diazomethane SN2 with octenoic acid in ether ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. 0. 0. C -2.01458 1.18167 0.21074 C 9.48693 1.93971 0.26065 C 8.00576 2.31485 0.14567 C 7.07015 1.292 0.80301 C 5.58602 1.66117 0.68849 C 4.65149 0.62884 1.35078 C 3.20444 1.02235 1.27536 C 2.23771 0.32379 0.66887 C 0.80423 0.7716 0.60945 O 0.48512 1.87128 1.15808 H 2.45219 -0.62535 0.18014 H 2.92585 1.96662 1.74443 H 4.79848 -0.35528 0.88653 H 4.94381 0.52592 2.4077 H 5.41776 2.64677 1.14609 H 5.3121 1.76413 -0.37064 H 7.23581 0.30437 0.34727 H 7.33757 1.18584 1.86508 H 7.84125 3.30114 0.6025 H 7.73651 2.42195 -0.91473 H 10.12811 2.68949 -0.21714 H 9.7945 1.85819 1.31064 H 9.68905 0.97378 -0.21876 N -3.27722 2.13801 0.4593 N -3.88561 2.99839 0.80508 H -1.18016 1.74447 0.716 H -2.33183 0.26172 0.6892 H -1.97629 1.13708 -0.87198 Add virtual bond connecting atoms N25 and C2 Dist= 3.03D+00. Add virtual bond connecting atoms H27 and O11 Dist= 3.26D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2703 calculate D2E/DX2 analytically ! ! R2 R(2,25) 1.6033 calculate D2E/DX2 analytically ! ! R3 R(2,27) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(2,28) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5323 calculate D2E/DX2 analytically ! ! R7 R(3,22) 1.0962 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(3,24) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5342 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0993 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.0993 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5336 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.542 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(6,17) 1.0988 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5015 calculate D2E/DX2 analytically ! ! R20 R(7,14) 1.098 calculate D2E/DX2 analytically ! ! R21 R(7,15) 1.1014 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.3381 calculate D2E/DX2 analytically ! ! R23 R(8,13) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.503 calculate D2E/DX2 analytically ! ! R25 R(9,12) 1.0889 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.2697 calculate D2E/DX2 analytically ! ! R27 R(11,27) 1.7276 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.109 calculate D2E/DX2 analytically ! ! A1 A(25,2,27) 102.4655 calculate D2E/DX2 analytically ! ! A2 A(25,2,28) 101.9594 calculate D2E/DX2 analytically ! ! A3 A(25,2,29) 101.9548 calculate D2E/DX2 analytically ! ! A4 A(27,2,28) 116.281 calculate D2E/DX2 analytically ! ! A5 A(27,2,29) 116.2562 calculate D2E/DX2 analytically ! ! A6 A(28,2,29) 114.5838 calculate D2E/DX2 analytically ! ! A7 A(4,3,22) 111.423 calculate D2E/DX2 analytically ! ! A8 A(4,3,23) 111.1615 calculate D2E/DX2 analytically ! ! A9 A(4,3,24) 111.1519 calculate D2E/DX2 analytically ! ! A10 A(22,3,23) 107.6974 calculate D2E/DX2 analytically ! ! A11 A(22,3,24) 107.697 calculate D2E/DX2 analytically ! ! A12 A(23,3,24) 107.5254 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.2115 calculate D2E/DX2 analytically ! ! A14 A(3,4,20) 109.4584 calculate D2E/DX2 analytically ! ! A15 A(3,4,21) 109.4514 calculate D2E/DX2 analytically ! ! A16 A(5,4,20) 109.1989 calculate D2E/DX2 analytically ! ! A17 A(5,4,21) 109.2018 calculate D2E/DX2 analytically ! ! A18 A(20,4,21) 106.0692 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.4332 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 109.2186 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.2489 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.3201 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.2979 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.0578 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 113.1584 calculate D2E/DX2 analytically ! ! A26 A(5,6,16) 109.4366 calculate D2E/DX2 analytically ! ! A27 A(5,6,17) 109.6197 calculate D2E/DX2 analytically ! ! A28 A(7,6,16) 109.1838 calculate D2E/DX2 analytically ! ! A29 A(7,6,17) 109.0046 calculate D2E/DX2 analytically ! ! A30 A(16,6,17) 106.1994 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 112.7711 calculate D2E/DX2 analytically ! ! A32 A(6,7,14) 109.7133 calculate D2E/DX2 analytically ! ! A33 A(6,7,15) 108.2922 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 110.0398 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 109.1755 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 106.6457 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 125.6075 calculate D2E/DX2 analytically ! ! A38 A(7,8,13) 116.8414 calculate D2E/DX2 analytically ! ! A39 A(9,8,13) 117.5448 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 123.4666 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 121.0772 calculate D2E/DX2 analytically ! ! A42 A(10,9,12) 115.4561 calculate D2E/DX2 analytically ! ! A43 A(1,10,9) 116.2206 calculate D2E/DX2 analytically ! ! A44 A(1,10,11) 125.0496 calculate D2E/DX2 analytically ! ! A45 A(9,10,11) 118.7298 calculate D2E/DX2 analytically ! ! A46 A(10,11,27) 93.9062 calculate D2E/DX2 analytically ! ! A47 A(2,25,26) 160.5771 calculate D2E/DX2 analytically ! ! A48 A(2,27,11) 149.9595 calculate D2E/DX2 analytically ! ! D1 D(27,2,25,26) -0.2787 calculate D2E/DX2 analytically ! ! D2 D(28,2,25,26) 120.4084 calculate D2E/DX2 analytically ! ! D3 D(29,2,25,26) -120.937 calculate D2E/DX2 analytically ! ! D4 D(25,2,27,11) -179.5493 calculate D2E/DX2 analytically ! ! D5 D(28,2,27,11) 70.2169 calculate D2E/DX2 analytically ! ! D6 D(29,2,27,11) -69.3314 calculate D2E/DX2 analytically ! ! D7 D(22,3,4,5) -179.9527 calculate D2E/DX2 analytically ! ! D8 D(22,3,4,20) -57.8799 calculate D2E/DX2 analytically ! ! D9 D(22,3,4,21) 57.976 calculate D2E/DX2 analytically ! ! D10 D(23,3,4,5) -59.8172 calculate D2E/DX2 analytically ! ! D11 D(23,3,4,20) 62.2556 calculate D2E/DX2 analytically ! ! D12 D(23,3,4,21) 178.1115 calculate D2E/DX2 analytically ! ! D13 D(24,3,4,5) 59.9187 calculate D2E/DX2 analytically ! ! D14 D(24,3,4,20) -178.0085 calculate D2E/DX2 analytically ! ! D15 D(24,3,4,21) -62.1526 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -179.8873 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,18) -57.6817 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,19) 57.9134 calculate D2E/DX2 analytically ! ! D19 D(20,4,5,6) 57.8951 calculate D2E/DX2 analytically ! ! D20 D(20,4,5,18) -179.8993 calculate D2E/DX2 analytically ! ! D21 D(20,4,5,19) -64.3043 calculate D2E/DX2 analytically ! ! D22 D(21,4,5,6) -57.6767 calculate D2E/DX2 analytically ! ! D23 D(21,4,5,18) 64.5289 calculate D2E/DX2 analytically ! ! D24 D(21,4,5,19) -179.876 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 179.9829 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,16) -58.016 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,17) 58.0793 calculate D2E/DX2 analytically ! ! D28 D(18,5,6,7) 57.8336 calculate D2E/DX2 analytically ! ! D29 D(18,5,6,16) 179.8348 calculate D2E/DX2 analytically ! ! D30 D(18,5,6,17) -64.07 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,7) -57.845 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,16) 64.1561 calculate D2E/DX2 analytically ! ! D33 D(19,5,6,17) -179.7486 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 178.0082 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,14) -58.9545 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,15) 57.081 calculate D2E/DX2 analytically ! ! D37 D(16,6,7,8) 55.8656 calculate D2E/DX2 analytically ! ! D38 D(16,6,7,14) 178.903 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,15) -65.0616 calculate D2E/DX2 analytically ! ! D40 D(17,6,7,8) -59.7443 calculate D2E/DX2 analytically ! ! D41 D(17,6,7,14) 63.2931 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,15) 179.3285 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) 119.3435 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,13) -59.7164 calculate D2E/DX2 analytically ! ! D45 D(14,7,8,9) -3.5117 calculate D2E/DX2 analytically ! ! D46 D(14,7,8,13) 177.4284 calculate D2E/DX2 analytically ! ! D47 D(15,7,8,9) -120.2344 calculate D2E/DX2 analytically ! ! D48 D(15,7,8,13) 60.7057 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -179.2897 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,12) 0.8026 calculate D2E/DX2 analytically ! ! D51 D(13,8,9,10) -0.2357 calculate D2E/DX2 analytically ! ! D52 D(13,8,9,12) 179.8566 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,1) -179.8745 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,11) 0.186 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,1) 0.038 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,11) -179.9016 calculate D2E/DX2 analytically ! ! D57 D(1,10,11,27) -0.2042 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,27) 179.7295 calculate D2E/DX2 analytically ! ! D59 D(10,11,27,2) -0.2111 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= 145 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 -2.014577 1.181673 0.210736 3 6 0 9.486932 1.939706 0.260654 4 6 0 8.005758 2.314850 0.145669 5 6 0 7.070155 1.292002 0.803009 6 6 0 5.586021 1.661165 0.688490 7 6 0 4.651490 0.628836 1.350775 8 6 0 3.204440 1.022354 1.275357 9 6 0 2.237713 0.323792 0.668868 10 6 0 0.804232 0.771604 0.609446 11 8 0 0.485121 1.871277 1.158079 12 1 0 2.452190 -0.625346 0.180141 13 1 0 2.925850 1.966616 1.744432 14 1 0 4.798475 -0.355277 0.886528 15 1 0 4.943807 0.525917 2.407703 16 1 0 5.417756 2.646774 1.146092 17 1 0 5.312097 1.764132 -0.370637 18 1 0 7.235812 0.304372 0.347274 19 1 0 7.337573 1.185843 1.865083 20 1 0 7.841253 3.301143 0.602500 21 1 0 7.736509 2.421945 -0.914730 22 1 0 10.128111 2.689494 -0.217140 23 1 0 9.794502 1.858187 1.310643 24 1 0 9.689052 0.973783 -0.218758 25 7 0 -3.277216 2.138006 0.459302 26 7 0 -3.885606 2.998387 0.805083 27 1 0 -1.180163 1.744474 0.716003 28 1 0 -2.331834 0.261717 0.689200 29 1 0 -1.976291 1.137082 -0.871981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.345055 0.000000 3 C 9.686706 11.526570 0.000000 4 C 8.334981 10.084416 1.532263 0.000000 5 C 7.231956 9.104686 2.560172 1.534167 0.000000 6 C 5.868315 7.630678 3.934175 2.564583 1.533639 7 C 4.884300 6.785408 5.127206 3.942846 2.567056 8 C 3.597246 5.328878 6.429686 5.098960 3.903790 9 C 2.357877 4.362088 7.438346 6.124410 4.930306 10 C 1.270270 2.876249 8.767862 7.379612 6.290475 11 O 2.253479 2.760707 9.046693 7.601428 6.619993 12 H 2.537074 4.818533 7.488229 6.283952 5.038828 13 H 3.933347 5.232225 6.726821 5.336926 4.303097 14 H 4.892598 7.016879 5.257404 4.238527 2.807318 15 H 5.524025 7.326376 5.220019 4.206260 2.771874 16 H 6.137672 7.632888 4.223996 2.794418 2.164148 17 H 5.609626 7.372747 4.225944 2.797440 2.165899 18 H 7.250532 9.292900 2.783768 2.162287 1.100250 19 H 7.663207 9.497347 2.786081 2.162756 1.100356 20 H 8.529115 10.088757 2.163014 1.099332 2.161352 21 H 8.158193 9.893868 2.162883 1.099277 2.161348 22 H 10.481372 12.243426 1.096166 2.185491 3.513514 23 H 10.054994 11.879470 1.097142 2.182959 2.828484 24 H 9.740320 11.713352 1.097131 2.182830 2.829115 25 N 3.939819 1.603314 12.767234 11.288717 10.387586 26 N 4.973572 2.674780 13.425423 11.929232 11.087852 27 H 2.224553 1.126182 10.678594 9.221266 8.263174 28 H 2.445596 1.084389 11.944979 10.553511 9.458955 29 H 2.441113 1.084311 11.546971 10.102675 9.201509 6 7 8 9 10 6 C 0.000000 7 C 1.541970 0.000000 8 C 2.534644 1.501499 0.000000 9 C 3.605568 2.526731 1.338050 0.000000 10 C 4.864470 3.920631 2.503460 1.502975 0.000000 11 O 5.126777 4.351945 2.851161 2.388643 1.269689 12 H 3.912473 2.789315 2.116670 1.088907 2.202621 13 H 2.878337 2.218661 1.090539 2.080683 2.686542 14 H 2.173818 1.098002 2.142429 2.658197 4.159400 15 H 2.157990 1.101426 2.134023 3.222941 4.519975 16 H 1.099608 2.168210 2.748494 3.966946 5.008878 17 H 1.098811 2.165308 2.775202 3.550632 4.718742 18 H 2.163129 2.791238 4.198666 5.008472 6.453856 19 H 2.162923 2.791023 4.178193 5.308732 6.665790 20 H 2.789802 4.227970 5.210149 6.345761 7.477853 21 H 2.788135 4.226712 5.224460 6.094816 7.287194 22 H 4.744282 6.057891 7.276271 8.284922 9.554908 23 H 4.258780 5.288051 6.642950 7.737655 9.082802 24 H 4.257987 5.287670 6.654692 7.532119 8.925627 25 N 8.879013 8.120141 6.627404 5.809452 4.306717 26 N 9.566268 8.876630 7.375271 6.683341 5.195326 27 H 6.766753 5.971244 4.478736 3.701680 2.212612 28 H 8.040577 7.024192 5.618939 4.570014 3.178247 29 H 7.739399 7.009026 5.609296 4.559987 3.171673 11 12 13 14 15 11 O 0.000000 12 H 3.325485 0.000000 13 H 2.511983 3.064250 0.000000 14 H 4.861718 2.465152 3.103854 0.000000 15 H 4.821974 3.534911 2.566650 1.763972 0.000000 16 H 4.993238 4.520444 2.651456 3.076230 2.512832 17 H 5.064400 3.767231 3.195104 2.517174 3.063982 18 H 6.977423 4.875997 4.826062 2.581965 3.089941 19 H 6.922844 5.475984 4.481904 3.127241 2.541664 20 H 7.514377 6.681145 5.219785 4.765352 4.399526 21 H 7.561905 6.197480 5.515515 4.426007 4.736314 22 H 9.774864 8.370529 7.499525 6.236484 6.200635 23 H 9.310640 7.832976 6.883190 5.480838 5.148565 24 H 9.349520 7.422163 7.112013 5.187080 5.442080 25 N 3.835963 6.367114 6.337110 8.462610 8.601181 26 N 4.527498 7.327322 6.952903 9.309509 9.308063 27 H 1.727623 4.370032 4.238674 6.338939 6.469137 28 H 3.278074 4.892127 5.627027 7.159674 7.480508 29 H 3.273948 4.881041 5.618250 7.156601 7.682292 16 17 18 19 20 16 H 0.000000 17 H 1.758035 0.000000 18 H 3.070877 2.519320 0.000000 19 H 2.517333 3.071712 1.758150 0.000000 20 H 2.568468 3.115450 3.067953 2.514419 0.000000 21 H 3.110330 2.570317 2.515446 3.068299 1.756686 22 H 4.903842 4.906511 3.791143 3.792588 2.505123 23 H 4.450264 4.788267 3.144728 2.606904 2.529579 24 H 4.785988 4.450332 2.605166 3.149098 3.083088 25 N 8.736880 8.637412 10.672325 10.749725 11.180060 26 N 9.316247 9.354328 11.452216 11.417910 11.732516 27 H 6.673204 6.582599 8.546256 8.613030 9.155438 28 H 8.121169 7.861945 9.573849 9.784383 10.617783 29 H 7.811768 7.332471 9.329675 9.707830 10.160779 21 22 23 24 25 21 H 0.000000 22 H 2.505589 0.000000 23 H 3.083090 1.771013 0.000000 24 H 2.528631 1.771000 1.769847 0.000000 25 N 11.102735 13.433708 13.102400 13.036076 0.000000 26 N 11.762806 14.054345 13.736848 13.762943 1.109035 27 H 9.089846 11.385995 10.991351 10.936525 2.149045 28 H 10.421646 12.726578 12.246752 12.076139 2.113542 29 H 9.797509 12.221103 11.993140 11.684759 2.113426 26 27 28 29 26 N 0.000000 27 H 2.983229 0.000000 28 H 3.149127 1.877667 0.000000 29 H 3.149997 1.877349 1.824818 0.000000 Stoichiometry C9H16N2O2 Framework group C1[X(C9H16N2O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.680589 -1.395417 -0.634957 2 6 0 -4.695166 -0.213744 -0.424221 3 6 0 6.806343 0.544289 -0.374303 4 6 0 5.325169 0.919433 -0.489288 5 6 0 4.389566 -0.103415 0.168052 6 6 0 2.905432 0.265748 0.053533 7 6 0 1.970901 -0.766581 0.715818 8 6 0 0.523851 -0.373063 0.640400 9 6 0 -0.442876 -1.071625 0.033911 10 6 0 -1.876357 -0.623813 -0.025511 11 8 0 -2.195468 0.475860 0.523122 12 1 0 -0.228399 -2.020763 -0.454816 13 1 0 0.245261 0.571199 1.109475 14 1 0 2.117886 -1.750694 0.251571 15 1 0 2.263218 -0.869500 1.772746 16 1 0 2.737167 1.251357 0.511135 17 1 0 2.631508 0.368715 -1.005594 18 1 0 4.555223 -1.091045 -0.287683 19 1 0 4.656984 -0.209574 1.230126 20 1 0 5.160664 1.905726 -0.032457 21 1 0 5.055920 1.026528 -1.549687 22 1 0 7.447522 1.294077 -0.852097 23 1 0 7.113913 0.462770 0.675686 24 1 0 7.008463 -0.421634 -0.853715 25 7 0 -5.957805 0.742589 -0.175655 26 7 0 -6.566195 1.602970 0.170126 27 1 0 -3.860752 0.349057 0.081046 28 1 0 -5.012423 -1.133700 0.054243 29 1 0 -4.656880 -0.258335 -1.506938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7424478 0.1552304 0.1507734 Standard basis: 6-31G(d) (6D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 227 symmetry adapted basis functions of A symmetry. 227 basis functions, 428 primitive gaussians, 227 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 699.4152929988 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 227 RedAO= T EigKep= 1.98D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 16216875. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 1341 500. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2308 1648. Error on total polarization charges = 0.00679 SCF Done: E(RB3LYP) = -612.460011034 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 227 NBasis= 227 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 227 NOA= 50 NOB= 50 NVA= 177 NVB= 177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=348075554. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 9.83D-15 1.11D-09 XBig12= 1.61D-01 1.79D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.11D-09 XBig12= 2.38D-02 5.15D-02. 84 vectors produced by pass 2 Test12= 9.83D-15 1.11D-09 XBig12= 4.08D-04 2.96D-03. 84 vectors produced by pass 3 Test12= 9.83D-15 1.11D-09 XBig12= 4.09D-06 2.80D-04. 84 vectors produced by pass 4 Test12= 9.83D-15 1.11D-09 XBig12= 7.36D-09 8.98D-06. 50 vectors produced by pass 5 Test12= 9.83D-15 1.11D-09 XBig12= 5.60D-12 2.11D-07. 8 vectors produced by pass 6 Test12= 9.83D-15 1.11D-09 XBig12= 4.18D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 478 with 90 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08725 -19.08657 -14.54098 -14.51796 -10.28212 Alpha occ. eigenvalues -- -10.26337 -10.18064 -10.17952 -10.17592 -10.17499 Alpha occ. eigenvalues -- -10.17343 -10.16897 -10.16760 -1.19664 -1.01531 Alpha occ. eigenvalues -- -0.92319 -0.82431 -0.80382 -0.77438 -0.72945 Alpha occ. eigenvalues -- -0.67214 -0.61345 -0.60158 -0.57078 -0.55660 Alpha occ. eigenvalues -- -0.54879 -0.54847 -0.51563 -0.49806 -0.46835 Alpha occ. eigenvalues -- -0.45741 -0.45458 -0.43751 -0.43384 -0.41929 Alpha occ. eigenvalues -- -0.40635 -0.39936 -0.38367 -0.37792 -0.37240 Alpha occ. eigenvalues -- -0.35632 -0.34300 -0.32913 -0.32212 -0.31739 Alpha occ. eigenvalues -- -0.31435 -0.24244 -0.24002 -0.23222 -0.22975 Alpha virt. eigenvalues -- -0.10555 -0.09319 -0.00244 0.05057 0.09651 Alpha virt. eigenvalues -- 0.10005 0.11800 0.12221 0.13067 0.13507 Alpha virt. eigenvalues -- 0.14779 0.15226 0.15846 0.17430 0.17901 Alpha virt. eigenvalues -- 0.19215 0.19725 0.20146 0.20212 0.20943 Alpha virt. eigenvalues -- 0.21969 0.23138 0.24782 0.26094 0.28269 Alpha virt. eigenvalues -- 0.30132 0.33579 0.35191 0.40866 0.41936 Alpha virt. eigenvalues -- 0.43748 0.47328 0.48750 0.49948 0.52039 Alpha virt. eigenvalues -- 0.52379 0.54498 0.55701 0.55997 0.56639 Alpha virt. eigenvalues -- 0.58006 0.58735 0.59371 0.60582 0.63785 Alpha virt. eigenvalues -- 0.64551 0.65191 0.65987 0.67084 0.67824 Alpha virt. eigenvalues -- 0.68164 0.68230 0.71035 0.71525 0.74397 Alpha virt. eigenvalues -- 0.74847 0.75819 0.78840 0.80025 0.80301 Alpha virt. eigenvalues -- 0.81498 0.83571 0.84868 0.85284 0.85802 Alpha virt. eigenvalues -- 0.86354 0.87795 0.89765 0.90091 0.90826 Alpha virt. eigenvalues -- 0.91955 0.93357 0.94022 0.94514 0.94949 Alpha virt. eigenvalues -- 0.95284 0.96346 0.97183 0.98723 0.99991 Alpha virt. eigenvalues -- 1.00277 1.02422 1.05954 1.09327 1.09676 Alpha virt. eigenvalues -- 1.10180 1.17950 1.23120 1.24509 1.29840 Alpha virt. eigenvalues -- 1.31985 1.35380 1.36225 1.38334 1.38964 Alpha virt. eigenvalues -- 1.39696 1.39863 1.41522 1.44578 1.46289 Alpha virt. eigenvalues -- 1.46769 1.48999 1.52326 1.56313 1.58091 Alpha virt. eigenvalues -- 1.59401 1.66948 1.67943 1.74372 1.76788 Alpha virt. eigenvalues -- 1.76973 1.78371 1.81397 1.83672 1.84727 Alpha virt. eigenvalues -- 1.85900 1.86527 1.87944 1.90759 1.90816 Alpha virt. eigenvalues -- 1.92293 1.93303 1.93983 1.94321 1.95502 Alpha virt. eigenvalues -- 1.98667 2.00238 2.01300 2.01560 2.04926 Alpha virt. eigenvalues -- 2.06461 2.07928 2.10962 2.13204 2.13944 Alpha virt. eigenvalues -- 2.20941 2.22176 2.22953 2.25305 2.25554 Alpha virt. eigenvalues -- 2.29049 2.32327 2.35842 2.36753 2.39869 Alpha virt. eigenvalues -- 2.42757 2.43580 2.47413 2.54486 2.57113 Alpha virt. eigenvalues -- 2.57876 2.61131 2.63791 2.65604 2.69453 Alpha virt. eigenvalues -- 2.71559 2.73712 2.80481 2.88413 2.90937 Alpha virt. eigenvalues -- 2.95290 2.99414 3.12140 3.18939 3.35320 Alpha virt. eigenvalues -- 3.66951 3.96757 4.11402 4.15427 4.22508 Alpha virt. eigenvalues -- 4.31138 4.31406 4.36314 4.43027 4.44776 Alpha virt. eigenvalues -- 4.51388 4.57261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.332055 0.048069 -0.000000 0.000000 -0.000000 0.000000 2 C 0.048069 5.527804 0.000000 -0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 5.069892 0.370950 -0.042087 0.003520 4 C 0.000000 -0.000000 0.370950 4.952407 0.386563 -0.034982 5 C -0.000000 0.000000 -0.042087 0.386563 4.985098 0.371127 6 C 0.000000 -0.000000 0.003520 -0.034982 0.371127 5.019836 7 C -0.000070 0.000000 -0.000114 0.003233 -0.033965 0.360488 8 C 0.005914 0.000012 0.000001 -0.000105 0.003249 -0.039591 9 C -0.078154 -0.000699 0.000000 0.000000 0.000005 -0.002181 10 C 0.406305 -0.004018 0.000000 -0.000000 0.000001 -0.000086 11 O -0.095378 -0.067891 -0.000000 0.000000 0.000000 0.000002 12 H 0.004341 0.000022 -0.000000 0.000000 -0.000005 0.000142 13 H 0.000350 0.000024 0.000000 0.000001 -0.000013 -0.001806 14 H -0.000001 0.000000 0.000001 0.000007 -0.003211 -0.035594 15 H 0.000001 -0.000000 0.000001 0.000021 -0.003950 -0.042906 16 H -0.000000 -0.000000 0.000035 -0.003470 -0.038794 0.374052 17 H 0.000000 -0.000000 0.000037 -0.003448 -0.037677 0.370564 18 H -0.000000 -0.000000 -0.002850 -0.040455 0.372907 -0.039164 19 H 0.000000 -0.000000 -0.002884 -0.040133 0.372917 -0.039931 20 H 0.000000 0.000000 -0.038446 0.376844 -0.040118 -0.003491 21 H 0.000000 0.000000 -0.038494 0.377108 -0.040169 -0.003431 22 H 0.000000 -0.000000 0.371617 -0.027218 0.004083 -0.000129 23 H -0.000000 0.000000 0.377406 -0.034593 -0.004487 0.000032 24 H -0.000000 0.000000 0.377480 -0.034577 -0.004487 0.000032 25 N 0.002461 -0.060767 0.000000 -0.000000 0.000000 -0.000000 26 N 0.000005 -0.036144 0.000000 0.000000 -0.000000 -0.000000 27 H -0.017194 0.215209 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.001626 0.359047 -0.000000 0.000000 -0.000000 0.000000 29 H 0.001675 0.359156 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 O -0.000070 0.005914 -0.078154 0.406305 -0.095378 0.004341 2 C 0.000000 0.000012 -0.000699 -0.004018 -0.067891 0.000022 3 C -0.000114 0.000001 0.000000 0.000000 -0.000000 -0.000000 4 C 0.003233 -0.000105 0.000000 -0.000000 0.000000 0.000000 5 C -0.033965 0.003249 0.000005 0.000001 0.000000 -0.000005 6 C 0.360488 -0.039591 -0.002181 -0.000086 0.000002 0.000142 7 C 5.072367 0.341061 -0.016884 0.004100 0.000476 -0.008761 8 C 0.341061 4.980795 0.568693 -0.019026 0.004915 -0.056589 9 C -0.016884 0.568693 5.157992 0.370792 -0.103844 0.344816 10 C 0.004100 -0.019026 0.370792 4.279482 0.433299 -0.032858 11 O 0.000476 0.004915 -0.103844 0.433299 8.303389 0.003559 12 H -0.008761 -0.056589 0.344816 -0.032858 0.003559 0.614966 13 H -0.052789 0.355856 -0.050278 -0.008545 0.016424 0.006498 14 H 0.367487 -0.039293 -0.004540 0.000080 -0.000001 0.006209 15 H 0.362656 -0.031282 -0.000956 -0.000131 0.000004 0.000143 16 H -0.042109 -0.001644 0.000289 0.000002 -0.000001 0.000019 17 H -0.040235 0.001026 0.001165 -0.000039 -0.000001 0.000075 18 H -0.003380 0.000117 0.000004 -0.000000 -0.000000 -0.000001 19 H -0.003309 0.000031 -0.000005 -0.000000 -0.000000 0.000000 20 H 0.000020 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000022 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 N 0.000000 -0.000000 0.000004 0.000262 -0.000168 -0.000000 26 N -0.000000 -0.000000 0.000000 0.000015 0.000124 -0.000000 27 H -0.000001 -0.000149 0.004210 -0.010665 0.119482 -0.000135 28 H -0.000000 -0.000002 0.000074 0.000325 0.000662 -0.000002 29 H -0.000000 -0.000002 0.000075 0.000300 0.000647 -0.000003 13 14 15 16 17 18 1 O 0.000350 -0.000001 0.000001 -0.000000 0.000000 -0.000000 2 C 0.000024 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000000 0.000001 0.000001 0.000035 0.000037 -0.002850 4 C 0.000001 0.000007 0.000021 -0.003470 -0.003448 -0.040455 5 C -0.000013 -0.003211 -0.003950 -0.038794 -0.037677 0.372907 6 C -0.001806 -0.035594 -0.042906 0.374052 0.370564 -0.039164 7 C -0.052789 0.367487 0.362656 -0.042109 -0.040235 -0.003380 8 C 0.355856 -0.039293 -0.031282 -0.001644 0.001026 0.000117 9 C -0.050278 -0.004540 -0.000956 0.000289 0.001165 0.000004 10 C -0.008545 0.000080 -0.000131 0.000002 -0.000039 -0.000000 11 O 0.016424 -0.000001 0.000004 -0.000001 -0.000001 -0.000000 12 H 0.006498 0.006209 0.000143 0.000019 0.000075 -0.000001 13 H 0.588391 0.004906 -0.001459 0.003683 -0.000121 0.000004 14 H 0.004906 0.594312 -0.036084 0.005484 -0.005007 0.004683 15 H -0.001459 -0.036084 0.603640 -0.004815 0.006054 -0.000435 16 H 0.003683 0.005484 -0.004815 0.607019 -0.038933 0.005797 17 H -0.000121 -0.005007 0.006054 -0.038933 0.604549 -0.005220 18 H 0.000004 0.004683 -0.000435 0.005797 -0.005220 0.614245 19 H 0.000005 -0.000388 0.005354 -0.005249 0.005754 -0.040577 20 H -0.000001 0.000005 0.000004 0.005011 -0.000438 0.005926 21 H 0.000000 0.000005 0.000006 -0.000450 0.004899 -0.005447 22 H 0.000000 0.000000 0.000000 0.000002 0.000002 -0.000035 23 H 0.000000 0.000000 -0.000002 0.000003 0.000006 -0.000388 24 H -0.000000 -0.000001 0.000000 0.000006 0.000003 0.004839 25 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H -0.000146 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 O 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 -0.002884 -0.038446 -0.038494 0.371617 0.377406 0.377480 4 C -0.040133 0.376844 0.377108 -0.027218 -0.034593 -0.034577 5 C 0.372917 -0.040118 -0.040169 0.004083 -0.004487 -0.004487 6 C -0.039931 -0.003491 -0.003431 -0.000129 0.000032 0.000032 7 C -0.003309 0.000020 0.000022 0.000001 0.000001 0.000001 8 C 0.000031 0.000002 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000005 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O -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 H 0.000005 -0.000001 0.000000 0.000000 0.000000 -0.000000 14 H -0.000388 0.000005 0.000005 0.000000 0.000000 -0.000001 15 H 0.005354 0.000004 0.000006 0.000000 -0.000002 0.000000 16 H -0.005249 0.005011 -0.000450 0.000002 0.000003 0.000006 17 H 0.005754 -0.000438 0.004899 0.000002 0.000006 0.000003 18 H -0.040577 0.005926 -0.005447 -0.000035 -0.000388 0.004839 19 H 0.615023 -0.005476 0.005923 -0.000033 0.004827 -0.000388 20 H -0.005476 0.610511 -0.039952 -0.002709 -0.004479 0.005231 21 H 0.005923 -0.039952 0.609776 -0.002683 0.005229 -0.004494 22 H -0.000033 -0.002709 -0.002683 0.577280 -0.031263 -0.031234 23 H 0.004827 -0.004479 0.005229 -0.031263 0.578217 -0.032785 24 H -0.000388 0.005231 -0.004494 -0.031234 -0.032785 0.577844 25 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 26 N -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 1 O 0.002461 0.000005 -0.017194 0.001626 0.001675 2 C -0.060767 -0.036144 0.215209 0.359047 0.359156 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 8 C -0.000000 -0.000000 -0.000149 -0.000002 -0.000002 9 C 0.000004 0.000000 0.004210 0.000074 0.000075 10 C 0.000262 0.000015 -0.010665 0.000325 0.000300 11 O -0.000168 0.000124 0.119482 0.000662 0.000647 12 H -0.000000 -0.000000 -0.000135 -0.000002 -0.000003 13 H -0.000000 -0.000000 -0.000146 -0.000001 -0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 N 6.301531 0.613477 -0.008073 -0.020753 -0.020793 26 N 0.613477 6.426969 0.000176 0.001000 0.001024 27 H -0.008073 0.000176 0.415448 -0.010610 -0.010647 28 H -0.020753 0.001000 -0.010610 0.435433 -0.021184 29 H -0.020793 0.001024 -0.010647 -0.021184 0.435214 Mulliken charges: 1 1 O -0.612005 2 C -0.339827 3 C -0.446066 4 C -0.248154 5 C -0.246988 6 C -0.256504 7 C -0.310294 8 C -0.073988 9 C -0.190579 10 C 0.580404 11 O -0.615699 12 H 0.117566 13 H 0.139016 14 H 0.140939 15 H 0.144134 16 H 0.134066 17 H 0.136985 18 H 0.129430 19 H 0.128538 20 H 0.131556 21 H 0.132153 22 H 0.142319 23 H 0.142276 24 H 0.142531 25 N 0.192819 26 N -0.006647 27 H 0.303095 28 H 0.254384 29 H 0.254540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.612005 2 C 0.472191 3 C -0.018940 4 C 0.015555 5 C 0.010980 6 C 0.014547 7 C -0.025220 8 C 0.065028 9 C -0.073013 10 C 0.580404 11 O -0.615699 25 N 0.192819 26 N -0.006647 APT charges: 1 1 O -0.079188 2 C -0.493665 3 C -1.865414 4 C -0.507132 5 C -0.878344 6 C -0.514677 7 C -0.833731 8 C -0.293167 9 C -0.551729 10 C -0.081285 11 O -0.440605 12 H 0.404514 13 H 0.279729 14 H 0.392730 15 H 0.475657 16 H 0.297758 17 H 0.230125 18 H 0.390334 19 H 0.453252 20 H 0.314296 21 H 0.247915 22 H 0.893703 23 H 0.522874 24 H 0.451875 25 N -2.408492 26 N 2.466943 27 H 0.016315 28 H 0.647070 29 H 0.462338 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.079188 2 C 0.632058 3 C 0.003038 4 C 0.055079 5 C -0.034758 6 C 0.013206 7 C 0.034656 8 C -0.013437 9 C -0.147215 10 C -0.081285 11 O -0.440605 25 N -2.408492 26 N 2.466943 Electronic spatial extent (au): = 6862.6115 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5968 Y= 1.7685 Z= -0.6093 Tot= 6.8568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2047 YY= -81.9441 ZZ= -78.5383 XY= -7.8035 XZ= 4.1712 YZ= -2.4105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.0243 YY= -22.7151 ZZ= -19.3093 XY= -7.8035 XZ= 4.1712 YZ= -2.4105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -449.9406 YYY= 8.0102 ZZZ= -3.1661 XYY= -9.6474 XXY= 35.3724 XXZ= -19.3105 XZZ= -18.7879 YZZ= 3.1191 YYZ= 1.2790 XYZ= 11.2205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6164.9378 YYYY= -446.9095 ZZZZ= -201.3375 XXXY= -168.7646 XXXZ= 115.0526 YYYX= -39.2196 YYYZ= 1.0982 ZZZX= 21.1362 ZZZY= 2.9002 XXYY= -1461.8074 XXZZ= -1385.4726 YYZZ= -111.2530 XXYZ= -31.9413 YYXZ= -6.7559 ZZXY= -12.2950 N-N= 6.994152929988D+02 E-N=-2.825340275348D+03 KE= 6.066002437542D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 279.999 -37.123 180.798 14.626 29.423 133.705 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 8 -0.000018375 0.000008014 0.000013567 2 6 0.000059935 -0.000003582 -0.000009863 3 6 0.000000848 -0.000001821 0.000002351 4 6 0.000000745 -0.000001636 0.000000689 5 6 -0.000000563 0.000000585 0.000002528 6 6 0.000000955 -0.000001217 0.000001456 7 6 -0.000000830 0.000001775 0.000002606 8 6 -0.000001661 0.000004131 0.000000052 9 6 0.000001881 -0.000005050 0.000001412 10 6 0.000002165 0.000029341 0.000003675 11 8 -0.000011360 -0.000025115 -0.000015520 12 1 0.000002218 -0.000001012 0.000003638 13 1 -0.000001404 0.000003498 -0.000001579 14 1 -0.000000457 0.000000363 0.000005128 15 1 -0.000000640 0.000003816 0.000002264 16 1 -0.000000907 0.000001750 -0.000003206 17 1 0.000000798 -0.000004267 -0.000000737 18 1 0.000000060 -0.000001099 0.000004828 19 1 -0.000000652 0.000002079 0.000002804 20 1 0.000000180 -0.000000842 -0.000002612 21 1 0.000001313 -0.000004995 -0.000000498 22 1 0.000000733 -0.000003487 0.000000571 23 1 -0.000000510 0.000000818 0.000002418 24 1 0.000000412 -0.000003246 0.000005108 25 7 -0.000016696 0.000019657 0.000011416 26 7 0.000005650 -0.000004879 -0.000018804 27 1 -0.000027219 -0.000014683 -0.000014168 28 1 0.000003140 0.000000136 0.000003236 29 1 0.000000239 0.000000968 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059935 RMS 0.000010108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071599 RMS 0.000010204 Search for a saddle point. Step number 1 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06995 0.00082 0.00161 0.00204 0.00235 Eigenvalues --- 0.00246 0.00279 0.00307 0.00457 0.01433 Eigenvalues --- 0.01823 0.01825 0.02331 0.03227 0.03338 Eigenvalues --- 0.03536 0.03916 0.03975 0.04011 0.04103 Eigenvalues --- 0.04252 0.04340 0.04503 0.04729 0.04733 Eigenvalues --- 0.05321 0.06401 0.06565 0.06688 0.07050 Eigenvalues --- 0.07360 0.07496 0.07959 0.09519 0.10553 Eigenvalues --- 0.10847 0.10961 0.12098 0.12539 0.12543 Eigenvalues --- 0.12948 0.13414 0.13588 0.13934 0.15566 Eigenvalues --- 0.16198 0.16383 0.17257 0.17563 0.17938 Eigenvalues --- 0.20324 0.21953 0.22856 0.24345 0.27193 Eigenvalues --- 0.27951 0.29020 0.29180 0.30446 0.31497 Eigenvalues --- 0.32219 0.32415 0.32506 0.32690 0.33098 Eigenvalues --- 0.33365 0.33392 0.33576 0.33634 0.33873 Eigenvalues --- 0.34533 0.35184 0.35675 0.36231 0.37413 Eigenvalues --- 0.37648 0.52995 0.58472 0.62273 0.76197 Eigenvalues --- 1.50314 Eigenvectors required to have negative eigenvalues: R2 A48 A47 A46 D5 1 -0.76348 0.26711 0.22840 0.22367 -0.21622 D6 R27 A1 A3 A2 1 0.21218 -0.15354 0.15316 0.14718 0.14488 RFO step: Lambda0=2.979155452D-08 Lambda=-3.98767872D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038817 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40046 0.00000 0.00000 -0.00003 -0.00003 2.40043 R2 3.02982 0.00002 0.00000 -0.00042 -0.00042 3.02940 R3 2.12818 -0.00005 0.00000 -0.00005 -0.00005 2.12813 R4 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R5 2.04905 -0.00000 0.00000 0.00001 0.00001 2.04906 R6 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R7 2.07145 -0.00000 0.00000 -0.00000 -0.00000 2.07145 R8 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 R9 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R10 2.89915 0.00000 0.00000 0.00000 0.00000 2.89916 R11 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 R12 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R13 2.89816 0.00000 0.00000 -0.00000 -0.00000 2.89816 R14 2.07917 -0.00000 0.00000 0.00000 0.00000 2.07917 R15 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 R16 2.91390 -0.00000 0.00000 -0.00000 -0.00000 2.91390 R17 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R18 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R19 2.83742 0.00000 0.00000 0.00001 0.00001 2.83743 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R21 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 R22 2.52855 -0.00000 0.00000 -0.00000 -0.00000 2.52855 R23 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R24 2.84021 0.00001 0.00000 0.00001 0.00001 2.84023 R25 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R26 2.39936 -0.00004 0.00000 -0.00001 -0.00001 2.39936 R27 3.26473 -0.00002 0.00000 -0.00046 -0.00046 3.26427 R28 2.09577 -0.00001 0.00000 -0.00001 -0.00001 2.09577 A1 1.78836 -0.00001 0.00000 0.00007 0.00007 1.78843 A2 1.77953 0.00000 0.00000 0.00016 0.00016 1.77968 A3 1.77945 0.00000 0.00000 0.00006 0.00006 1.77951 A4 2.02949 -0.00000 0.00000 -0.00014 -0.00015 2.02934 A5 2.02905 0.00000 0.00000 -0.00006 -0.00006 2.02899 A6 1.99986 0.00000 0.00000 0.00001 0.00001 1.99988 A7 1.94470 0.00000 0.00000 0.00000 0.00000 1.94470 A8 1.94013 -0.00000 0.00000 -0.00000 -0.00000 1.94013 A9 1.93997 -0.00000 0.00000 0.00000 0.00000 1.93997 A10 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A11 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A12 1.87667 0.00000 0.00000 -0.00000 -0.00000 1.87667 A13 1.97591 0.00000 0.00000 0.00000 0.00000 1.97591 A14 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91041 A15 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A16 1.90588 -0.00000 0.00000 -0.00000 -0.00000 1.90588 A17 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A18 1.85126 0.00000 0.00000 0.00000 0.00000 1.85126 A19 1.97978 -0.00000 0.00000 0.00000 0.00000 1.97978 A20 1.90622 0.00000 0.00000 -0.00000 -0.00000 1.90622 A21 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A22 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A23 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A24 1.85106 -0.00000 0.00000 -0.00000 -0.00000 1.85106 A25 1.97499 0.00000 0.00000 0.00001 0.00001 1.97500 A26 1.91003 -0.00000 0.00000 0.00000 0.00000 1.91003 A27 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91323 A28 1.90562 -0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.90249 -0.00000 0.00000 -0.00001 -0.00001 1.90248 A30 1.85353 0.00000 0.00000 -0.00000 -0.00000 1.85353 A31 1.96823 -0.00000 0.00000 0.00001 0.00001 1.96823 A32 1.91486 -0.00000 0.00000 -0.00001 -0.00001 1.91485 A33 1.89006 -0.00000 0.00000 0.00000 0.00000 1.89006 A34 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A35 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A36 1.86132 -0.00000 0.00000 -0.00000 -0.00000 1.86131 A37 2.19226 -0.00000 0.00000 -0.00001 -0.00001 2.19225 A38 2.03927 0.00000 0.00000 0.00001 0.00001 2.03927 A39 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 A40 2.15490 -0.00000 0.00000 0.00001 0.00001 2.15491 A41 2.11320 -0.00000 0.00000 -0.00001 -0.00001 2.11318 A42 2.01509 0.00000 0.00000 0.00000 0.00000 2.01509 A43 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 A44 2.18253 -0.00004 0.00000 -0.00005 -0.00005 2.18248 A45 2.07223 0.00002 0.00000 0.00002 0.00002 2.07224 A46 1.63897 -0.00007 0.00000 0.00008 0.00008 1.63905 A47 2.80260 0.00000 0.00000 0.00031 0.00031 2.80291 A48 2.61729 -0.00004 0.00000 0.00017 0.00017 2.61746 D1 -0.00486 0.00000 0.00000 0.00128 0.00128 -0.00359 D2 2.10152 -0.00000 0.00000 0.00121 0.00121 2.10273 D3 -2.11075 0.00000 0.00000 0.00130 0.00130 -2.10945 D4 -3.13373 -0.00000 0.00000 0.00042 0.00042 -3.13331 D5 1.22552 -0.00000 0.00000 0.00025 0.00025 1.22577 D6 -1.21006 -0.00000 0.00000 0.00051 0.00051 -1.20955 D7 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14079 D8 -1.01020 -0.00000 0.00000 -0.00002 -0.00002 -1.01022 D9 1.01187 -0.00000 0.00000 -0.00002 -0.00002 1.01185 D10 -1.04401 0.00000 0.00000 -0.00002 -0.00002 -1.04403 D11 1.08657 -0.00000 0.00000 -0.00002 -0.00002 1.08654 D12 3.10863 -0.00000 0.00000 -0.00002 -0.00002 3.10861 D13 1.04578 0.00000 0.00000 -0.00002 -0.00002 1.04576 D14 -3.10683 -0.00000 0.00000 -0.00002 -0.00002 -3.10686 D15 -1.08477 -0.00000 0.00000 -0.00002 -0.00002 -1.08479 D16 -3.13963 -0.00000 0.00000 -0.00007 -0.00007 -3.13969 D17 -1.00674 -0.00000 0.00000 -0.00006 -0.00006 -1.00680 D18 1.01078 -0.00000 0.00000 -0.00007 -0.00007 1.01071 D19 1.01046 -0.00000 0.00000 -0.00007 -0.00007 1.01039 D20 -3.13984 -0.00000 0.00000 -0.00006 -0.00006 -3.13990 D21 -1.12232 -0.00000 0.00000 -0.00006 -0.00006 -1.12239 D22 -1.00665 -0.00000 0.00000 -0.00007 -0.00007 -1.00671 D23 1.12624 0.00000 0.00000 -0.00006 -0.00006 1.12618 D24 -3.13943 -0.00000 0.00000 -0.00006 -0.00006 -3.13949 D25 3.14129 0.00000 0.00000 0.00007 0.00007 3.14136 D26 -1.01257 0.00000 0.00000 0.00008 0.00008 -1.01249 D27 1.01367 0.00000 0.00000 0.00007 0.00007 1.01375 D28 1.00939 0.00000 0.00000 0.00006 0.00006 1.00945 D29 3.13871 0.00000 0.00000 0.00007 0.00007 3.13878 D30 -1.11823 0.00000 0.00000 0.00007 0.00007 -1.11816 D31 -1.00959 0.00000 0.00000 0.00007 0.00007 -1.00952 D32 1.11974 0.00000 0.00000 0.00008 0.00008 1.11981 D33 -3.13721 0.00000 0.00000 0.00007 0.00007 -3.13713 D34 3.10683 -0.00000 0.00000 -0.00025 -0.00025 3.10657 D35 -1.02895 -0.00000 0.00000 -0.00026 -0.00026 -1.02921 D36 0.99625 -0.00000 0.00000 -0.00026 -0.00026 0.99599 D37 0.97504 -0.00000 0.00000 -0.00026 -0.00026 0.97478 D38 3.12245 -0.00000 0.00000 -0.00026 -0.00026 3.12218 D39 -1.13554 -0.00000 0.00000 -0.00027 -0.00027 -1.13581 D40 -1.04273 -0.00000 0.00000 -0.00026 -0.00026 -1.04299 D41 1.10467 -0.00000 0.00000 -0.00026 -0.00026 1.10442 D42 3.12987 -0.00000 0.00000 -0.00026 -0.00026 3.12961 D43 2.08294 0.00000 0.00000 -0.00016 -0.00016 2.08277 D44 -1.04225 -0.00000 0.00000 -0.00018 -0.00018 -1.04243 D45 -0.06129 0.00000 0.00000 -0.00016 -0.00016 -0.06145 D46 3.09671 -0.00000 0.00000 -0.00018 -0.00018 3.09653 D47 -2.09849 0.00000 0.00000 -0.00016 -0.00016 -2.09864 D48 1.05952 -0.00000 0.00000 -0.00017 -0.00017 1.05934 D49 -3.12920 -0.00000 0.00000 -0.00000 -0.00000 -3.12920 D50 0.01401 -0.00000 0.00000 -0.00003 -0.00003 0.01398 D51 -0.00411 0.00000 0.00000 0.00002 0.00002 -0.00410 D52 3.13909 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D53 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13941 D54 0.00325 -0.00000 0.00000 -0.00006 -0.00006 0.00319 D55 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D56 -3.13987 -0.00000 0.00000 -0.00003 -0.00003 -3.13991 D57 -0.00356 -0.00001 0.00000 -0.00031 -0.00031 -0.00387 D58 3.13687 -0.00001 0.00000 -0.00025 -0.00025 3.13662 D59 -0.00368 -0.00001 0.00000 -0.00029 -0.00029 -0.00397 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-5.042610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2703 -DE/DX = 0.0 ! ! R2 R(2,25) 1.6033 -DE/DX = 0.0 ! ! R3 R(2,27) 1.1262 -DE/DX = 0.0 ! ! R4 R(2,28) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R7 R(3,22) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0971 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0993 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0993 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5336 -DE/DX = 0.0 ! ! R14 R(5,18) 1.1002 -DE/DX = 0.0 ! ! R15 R(5,19) 1.1004 -DE/DX = 0.0 ! ! R16 R(6,7) 1.542 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,17) 1.0988 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5015 -DE/DX = 0.0 ! ! R20 R(7,14) 1.098 -DE/DX = 0.0 ! ! R21 R(7,15) 1.1014 -DE/DX = 0.0 ! ! R22 R(8,9) 1.3381 -DE/DX = 0.0 ! ! R23 R(8,13) 1.0905 -DE/DX = 0.0 ! ! R24 R(9,10) 1.503 -DE/DX = 0.0 ! ! R25 R(9,12) 1.0889 -DE/DX = 0.0 ! ! R26 R(10,11) 1.2697 -DE/DX = 0.0 ! ! R27 R(11,27) 1.7276 -DE/DX = 0.0 ! ! R28 R(25,26) 1.109 -DE/DX = 0.0 ! ! A1 A(25,2,27) 102.4655 -DE/DX = 0.0 ! ! A2 A(25,2,28) 101.9594 -DE/DX = 0.0 ! ! A3 A(25,2,29) 101.9548 -DE/DX = 0.0 ! ! A4 A(27,2,28) 116.281 -DE/DX = 0.0 ! ! A5 A(27,2,29) 116.2562 -DE/DX = 0.0 ! ! A6 A(28,2,29) 114.5838 -DE/DX = 0.0 ! ! A7 A(4,3,22) 111.423 -DE/DX = 0.0 ! ! A8 A(4,3,23) 111.1615 -DE/DX = 0.0 ! ! A9 A(4,3,24) 111.1519 -DE/DX = 0.0 ! ! A10 A(22,3,23) 107.6974 -DE/DX = 0.0 ! ! A11 A(22,3,24) 107.697 -DE/DX = 0.0 ! ! A12 A(23,3,24) 107.5254 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2115 -DE/DX = 0.0 ! ! A14 A(3,4,20) 109.4584 -DE/DX = 0.0 ! ! A15 A(3,4,21) 109.4514 -DE/DX = 0.0 ! ! A16 A(5,4,20) 109.1989 -DE/DX = 0.0 ! ! A17 A(5,4,21) 109.2018 -DE/DX = 0.0 ! ! A18 A(20,4,21) 106.0692 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.4332 -DE/DX = 0.0 ! ! A20 A(4,5,18) 109.2186 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.2489 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.3201 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.2979 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.0578 -DE/DX = 0.0 ! ! A25 A(5,6,7) 113.1584 -DE/DX = 0.0 ! ! A26 A(5,6,16) 109.4366 -DE/DX = 0.0 ! ! A27 A(5,6,17) 109.6197 -DE/DX = 0.0 ! ! A28 A(7,6,16) 109.1838 -DE/DX = 0.0 ! ! A29 A(7,6,17) 109.0046 -DE/DX = 0.0 ! ! A30 A(16,6,17) 106.1994 -DE/DX = 0.0 ! ! A31 A(6,7,8) 112.7711 -DE/DX = 0.0 ! ! A32 A(6,7,14) 109.7133 -DE/DX = 0.0 ! ! A33 A(6,7,15) 108.2922 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.0398 -DE/DX = 0.0 ! ! A35 A(8,7,15) 109.1755 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.6457 -DE/DX = 0.0 ! ! A37 A(7,8,9) 125.6075 -DE/DX = 0.0 ! ! A38 A(7,8,13) 116.8414 -DE/DX = 0.0 ! ! A39 A(9,8,13) 117.5448 -DE/DX = 0.0 ! ! A40 A(8,9,10) 123.4666 -DE/DX = 0.0 ! ! A41 A(8,9,12) 121.0772 -DE/DX = 0.0 ! ! A42 A(10,9,12) 115.4561 -DE/DX = 0.0 ! ! A43 A(1,10,9) 116.2206 -DE/DX = 0.0 ! ! A44 A(1,10,11) 125.0496 -DE/DX = 0.0 ! ! A45 A(9,10,11) 118.7298 -DE/DX = 0.0 ! ! A46 A(10,11,27) 93.9062 -DE/DX = -0.0001 ! ! A47 A(2,25,26) 160.5771 -DE/DX = 0.0 ! ! A48 A(2,27,11) 149.9595 -DE/DX = 0.0 ! ! D1 D(27,2,25,26) -0.2787 -DE/DX = 0.0 ! ! D2 D(28,2,25,26) 120.4084 -DE/DX = 0.0 ! ! D3 D(29,2,25,26) -120.937 -DE/DX = 0.0 ! ! D4 D(25,2,27,11) -179.5493 -DE/DX = 0.0 ! ! D5 D(28,2,27,11) 70.2169 -DE/DX = 0.0 ! ! D6 D(29,2,27,11) -69.3314 -DE/DX = 0.0 ! ! D7 D(22,3,4,5) -179.9527 -DE/DX = 0.0 ! ! D8 D(22,3,4,20) -57.8799 -DE/DX = 0.0 ! ! D9 D(22,3,4,21) 57.976 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -59.8172 -DE/DX = 0.0 ! ! D11 D(23,3,4,20) 62.2556 -DE/DX = 0.0 ! ! D12 D(23,3,4,21) 178.1115 -DE/DX = 0.0 ! ! D13 D(24,3,4,5) 59.9187 -DE/DX = 0.0 ! ! D14 D(24,3,4,20) -178.0085 -DE/DX = 0.0 ! ! D15 D(24,3,4,21) -62.1526 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -179.8873 -DE/DX = 0.0 ! ! D17 D(3,4,5,18) -57.6817 -DE/DX = 0.0 ! ! D18 D(3,4,5,19) 57.9134 -DE/DX = 0.0 ! ! D19 D(20,4,5,6) 57.8951 -DE/DX = 0.0 ! ! D20 D(20,4,5,18) -179.8993 -DE/DX = 0.0 ! ! D21 D(20,4,5,19) -64.3043 -DE/DX = 0.0 ! ! D22 D(21,4,5,6) -57.6767 -DE/DX = 0.0 ! ! D23 D(21,4,5,18) 64.5289 -DE/DX = 0.0 ! ! D24 D(21,4,5,19) -179.876 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 179.9829 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) -58.016 -DE/DX = 0.0 ! ! D27 D(4,5,6,17) 58.0793 -DE/DX = 0.0 ! ! D28 D(18,5,6,7) 57.8336 -DE/DX = 0.0 ! ! D29 D(18,5,6,16) 179.8348 -DE/DX = 0.0 ! ! D30 D(18,5,6,17) -64.07 -DE/DX = 0.0 ! ! D31 D(19,5,6,7) -57.845 -DE/DX = 0.0 ! ! D32 D(19,5,6,16) 64.1561 -DE/DX = 0.0 ! ! D33 D(19,5,6,17) -179.7486 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 178.0082 -DE/DX = 0.0 ! ! D35 D(5,6,7,14) -58.9545 -DE/DX = 0.0 ! ! D36 D(5,6,7,15) 57.081 -DE/DX = 0.0 ! ! D37 D(16,6,7,8) 55.8656 -DE/DX = 0.0 ! ! D38 D(16,6,7,14) 178.903 -DE/DX = 0.0 ! ! D39 D(16,6,7,15) -65.0616 -DE/DX = 0.0 ! ! D40 D(17,6,7,8) -59.7443 -DE/DX = 0.0 ! ! D41 D(17,6,7,14) 63.2931 -DE/DX = 0.0 ! ! D42 D(17,6,7,15) 179.3285 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 119.3435 -DE/DX = 0.0 ! ! D44 D(6,7,8,13) -59.7164 -DE/DX = 0.0 ! ! D45 D(14,7,8,9) -3.5117 -DE/DX = 0.0 ! ! D46 D(14,7,8,13) 177.4284 -DE/DX = 0.0 ! ! D47 D(15,7,8,9) -120.2344 -DE/DX = 0.0 ! ! D48 D(15,7,8,13) 60.7057 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.2897 -DE/DX = 0.0 ! ! D50 D(7,8,9,12) 0.8026 -DE/DX = 0.0 ! ! D51 D(13,8,9,10) -0.2357 -DE/DX = 0.0 ! ! D52 D(13,8,9,12) 179.8566 -DE/DX = 0.0 ! ! D53 D(8,9,10,1) -179.8745 -DE/DX = 0.0 ! ! D54 D(8,9,10,11) 0.186 -DE/DX = 0.0 ! ! D55 D(12,9,10,1) 0.038 -DE/DX = 0.0 ! ! D56 D(12,9,10,11) -179.9016 -DE/DX = 0.0 ! ! D57 D(1,10,11,27) -0.2042 -DE/DX = 0.0 ! ! D58 D(9,10,11,27) 179.7295 -DE/DX = 0.0 ! ! D59 D(10,11,27,2) -0.2111 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 -2.014577 1.181673 0.210736 3 6 0 9.486932 1.939706 0.260654 4 6 0 8.005758 2.314850 0.145669 5 6 0 7.070155 1.292002 0.803009 6 6 0 5.586021 1.661165 0.688490 7 6 0 4.651490 0.628836 1.350775 8 6 0 3.204440 1.022354 1.275357 9 6 0 2.237713 0.323792 0.668868 10 6 0 0.804232 0.771604 0.609446 11 8 0 0.485121 1.871277 1.158079 12 1 0 2.452190 -0.625346 0.180141 13 1 0 2.925850 1.966616 1.744432 14 1 0 4.798475 -0.355277 0.886528 15 1 0 4.943807 0.525917 2.407703 16 1 0 5.417756 2.646774 1.146092 17 1 0 5.312097 1.764132 -0.370637 18 1 0 7.235812 0.304372 0.347274 19 1 0 7.337573 1.185843 1.865083 20 1 0 7.841253 3.301143 0.602500 21 1 0 7.736509 2.421945 -0.914730 22 1 0 10.128111 2.689494 -0.217140 23 1 0 9.794502 1.858187 1.310643 24 1 0 9.689052 0.973783 -0.218758 25 7 0 -3.277216 2.138006 0.459302 26 7 0 -3.885606 2.998387 0.805083 27 1 0 -1.180163 1.744474 0.716003 28 1 0 -2.331834 0.261717 0.689200 29 1 0 -1.976291 1.137082 -0.871981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.345055 0.000000 3 C 9.686706 11.526570 0.000000 4 C 8.334981 10.084416 1.532263 0.000000 5 C 7.231956 9.104686 2.560172 1.534167 0.000000 6 C 5.868315 7.630678 3.934175 2.564583 1.533639 7 C 4.884300 6.785408 5.127206 3.942846 2.567056 8 C 3.597246 5.328878 6.429686 5.098960 3.903790 9 C 2.357877 4.362088 7.438346 6.124410 4.930306 10 C 1.270270 2.876249 8.767862 7.379612 6.290475 11 O 2.253479 2.760707 9.046693 7.601428 6.619993 12 H 2.537074 4.818533 7.488229 6.283952 5.038828 13 H 3.933347 5.232225 6.726821 5.336926 4.303097 14 H 4.892598 7.016879 5.257404 4.238527 2.807318 15 H 5.524025 7.326376 5.220019 4.206260 2.771874 16 H 6.137672 7.632888 4.223996 2.794418 2.164148 17 H 5.609626 7.372747 4.225944 2.797440 2.165899 18 H 7.250532 9.292900 2.783768 2.162287 1.100250 19 H 7.663207 9.497347 2.786081 2.162756 1.100356 20 H 8.529115 10.088757 2.163014 1.099332 2.161352 21 H 8.158193 9.893868 2.162883 1.099277 2.161348 22 H 10.481372 12.243426 1.096166 2.185491 3.513514 23 H 10.054994 11.879470 1.097142 2.182959 2.828484 24 H 9.740320 11.713352 1.097131 2.182830 2.829115 25 N 3.939819 1.603314 12.767234 11.288717 10.387586 26 N 4.973572 2.674780 13.425423 11.929232 11.087852 27 H 2.224553 1.126182 10.678594 9.221266 8.263174 28 H 2.445596 1.084389 11.944979 10.553511 9.458955 29 H 2.441113 1.084311 11.546971 10.102675 9.201509 6 7 8 9 10 6 C 0.000000 7 C 1.541970 0.000000 8 C 2.534644 1.501499 0.000000 9 C 3.605568 2.526731 1.338050 0.000000 10 C 4.864470 3.920631 2.503460 1.502975 0.000000 11 O 5.126777 4.351945 2.851161 2.388643 1.269689 12 H 3.912473 2.789315 2.116670 1.088907 2.202621 13 H 2.878337 2.218661 1.090539 2.080683 2.686542 14 H 2.173818 1.098002 2.142429 2.658197 4.159400 15 H 2.157990 1.101426 2.134023 3.222941 4.519975 16 H 1.099608 2.168210 2.748494 3.966946 5.008878 17 H 1.098811 2.165308 2.775202 3.550632 4.718742 18 H 2.163129 2.791238 4.198666 5.008472 6.453856 19 H 2.162923 2.791023 4.178193 5.308732 6.665790 20 H 2.789802 4.227970 5.210149 6.345761 7.477853 21 H 2.788135 4.226712 5.224460 6.094816 7.287194 22 H 4.744282 6.057891 7.276271 8.284922 9.554908 23 H 4.258780 5.288051 6.642950 7.737655 9.082802 24 H 4.257987 5.287670 6.654692 7.532119 8.925627 25 N 8.879013 8.120141 6.627404 5.809452 4.306717 26 N 9.566268 8.876630 7.375271 6.683341 5.195326 27 H 6.766753 5.971244 4.478736 3.701680 2.212612 28 H 8.040577 7.024192 5.618939 4.570014 3.178247 29 H 7.739399 7.009026 5.609296 4.559987 3.171673 11 12 13 14 15 11 O 0.000000 12 H 3.325485 0.000000 13 H 2.511983 3.064250 0.000000 14 H 4.861718 2.465152 3.103854 0.000000 15 H 4.821974 3.534911 2.566650 1.763972 0.000000 16 H 4.993238 4.520444 2.651456 3.076230 2.512832 17 H 5.064400 3.767231 3.195104 2.517174 3.063982 18 H 6.977423 4.875997 4.826062 2.581965 3.089941 19 H 6.922844 5.475984 4.481904 3.127241 2.541664 20 H 7.514377 6.681145 5.219785 4.765352 4.399526 21 H 7.561905 6.197480 5.515515 4.426007 4.736314 22 H 9.774864 8.370529 7.499525 6.236484 6.200635 23 H 9.310640 7.832976 6.883190 5.480838 5.148565 24 H 9.349520 7.422163 7.112013 5.187080 5.442080 25 N 3.835963 6.367114 6.337110 8.462610 8.601181 26 N 4.527498 7.327322 6.952903 9.309509 9.308063 27 H 1.727623 4.370032 4.238674 6.338939 6.469137 28 H 3.278074 4.892127 5.627027 7.159674 7.480508 29 H 3.273948 4.881041 5.618250 7.156601 7.682292 16 17 18 19 20 16 H 0.000000 17 H 1.758035 0.000000 18 H 3.070877 2.519320 0.000000 19 H 2.517333 3.071712 1.758150 0.000000 20 H 2.568468 3.115450 3.067953 2.514419 0.000000 21 H 3.110330 2.570317 2.515446 3.068299 1.756686 22 H 4.903842 4.906511 3.791143 3.792588 2.505123 23 H 4.450264 4.788267 3.144728 2.606904 2.529579 24 H 4.785988 4.450332 2.605166 3.149098 3.083088 25 N 8.736880 8.637412 10.672325 10.749725 11.180060 26 N 9.316247 9.354328 11.452216 11.417910 11.732516 27 H 6.673204 6.582599 8.546256 8.613030 9.155438 28 H 8.121169 7.861945 9.573849 9.784383 10.617783 29 H 7.811768 7.332471 9.329675 9.707830 10.160779 21 22 23 24 25 21 H 0.000000 22 H 2.505589 0.000000 23 H 3.083090 1.771013 0.000000 24 H 2.528631 1.771000 1.769847 0.000000 25 N 11.102735 13.433708 13.102400 13.036076 0.000000 26 N 11.762806 14.054345 13.736848 13.762943 1.109035 27 H 9.089846 11.385995 10.991351 10.936525 2.149045 28 H 10.421646 12.726578 12.246752 12.076139 2.113542 29 H 9.797509 12.221103 11.993140 11.684759 2.113426 26 27 28 29 26 N 0.000000 27 H 2.983229 0.000000 28 H 3.149127 1.877667 0.000000 29 H 3.149997 1.877349 1.824818 0.000000 Stoichiometry C9H16N2O2 Framework group C1[X(C9H16N2O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.680589 -1.395417 -0.634957 2 6 0 -4.695166 -0.213744 -0.424221 3 6 0 6.806343 0.544289 -0.374303 4 6 0 5.325169 0.919433 -0.489288 5 6 0 4.389566 -0.103415 0.168052 6 6 0 2.905432 0.265748 0.053533 7 6 0 1.970901 -0.766581 0.715818 8 6 0 0.523851 -0.373063 0.640400 9 6 0 -0.442876 -1.071625 0.033911 10 6 0 -1.876357 -0.623813 -0.025511 11 8 0 -2.195468 0.475860 0.523122 12 1 0 -0.228399 -2.020763 -0.454816 13 1 0 0.245261 0.571199 1.109475 14 1 0 2.117886 -1.750694 0.251571 15 1 0 2.263218 -0.869500 1.772746 16 1 0 2.737167 1.251357 0.511135 17 1 0 2.631508 0.368715 -1.005594 18 1 0 4.555223 -1.091045 -0.287683 19 1 0 4.656984 -0.209574 1.230126 20 1 0 5.160664 1.905726 -0.032457 21 1 0 5.055920 1.026528 -1.549687 22 1 0 7.447522 1.294077 -0.852097 23 1 0 7.113913 0.462770 0.675686 24 1 0 7.008463 -0.421634 -0.853715 25 7 0 -5.957805 0.742589 -0.175655 26 7 0 -6.566195 1.602970 0.170126 27 1 0 -3.860752 0.349057 0.081046 28 1 0 -5.012423 -1.133700 0.054243 29 1 0 -4.656880 -0.258335 -1.506938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7424478 0.1552304 0.1507734 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-31G(d)\C9H16N2O2\BESSELMAN\16-Jan-20 21\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent= DiEthylEther) Geom=Connectivity FREQ\\C9H16O2N2 diazomethane SN2 with octenoic acid in ether\\0,1\O,0.,0.,0.\C,-2.014577,1.181673,0.210736\C ,9.486932,1.939706,0.260654\C,8.005758,2.31485,0.145669\C,7.070155,1.2 92002,0.803009\C,5.586021,1.661165,0.68849\C,4.65149,0.628836,1.350775 \C,3.20444,1.022354,1.275357\C,2.237713,0.323792,0.668868\C,0.804232,0 .771604,0.609446\O,0.485121,1.871277,1.158079\H,2.45219,-0.625346,0.18 0141\H,2.92585,1.966616,1.744432\H,4.798475,-0.355277,0.886528\H,4.943 807,0.525917,2.407703\H,5.417756,2.646774,1.146092\H,5.312097,1.764132 ,-0.370637\H,7.235812,0.304372,0.347274\H,7.337573,1.185843,1.865083\H ,7.841253,3.301143,0.6025\H,7.736509,2.421945,-0.91473\H,10.128111,2.6 89494,-0.21714\H,9.794502,1.858187,1.310643\H,9.689052,0.973783,-0.218 758\N,-3.277216,2.138006,0.459302\N,-3.885606,2.998387,0.805083\H,-1.1 80163,1.744474,0.716003\H,-2.331834,0.261717,0.6892\H,-1.976291,1.1370 82,-0.871981\\Version=ES64L-G16RevC.01\State=1-A\HF=-612.460011\RMSD=3 .799e-09\RMSF=1.011e-05\Dipole=-2.5953768,0.6957652,-0.2397033\Polar=0 .,0.,0.,0.,0.,0.\Quadrupole=31.2440604,-16.8880968,-14.3559636,-5.8017 292,3.1011832,-1.7921195\PG=C01 [X(C9H16N2O2)]\\@ The archive entry for this job was punched. "MATHEMATICS IS THE ART OF GIVING THE SAME NAME TO DIFFERENT THINGS." - H. POINCARE Job cpu time: 0 days 0 hours 49 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 278 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 15:08:31 2021. 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-13362/556875/Gau-16402.chk" ------------------------------------------------------ C9H16O2N2 diazomethane SN2 with octenoic acid in ether ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0. C,0,-2.014577,1.181673,0.210736 C,0,9.486932,1.939706,0.260654 C,0,8.005758,2.31485,0.145669 C,0,7.070155,1.292002,0.803009 C,0,5.586021,1.661165,0.68849 C,0,4.65149,0.628836,1.350775 C,0,3.20444,1.022354,1.275357 C,0,2.237713,0.323792,0.668868 C,0,0.804232,0.771604,0.609446 O,0,0.485121,1.871277,1.158079 H,0,2.45219,-0.625346,0.180141 H,0,2.92585,1.966616,1.744432 H,0,4.798475,-0.355277,0.886528 H,0,4.943807,0.525917,2.407703 H,0,5.417756,2.646774,1.146092 H,0,5.312097,1.764132,-0.370637 H,0,7.235812,0.304372,0.347274 H,0,7.337573,1.185843,1.865083 H,0,7.841253,3.301143,0.6025 H,0,7.736509,2.421945,-0.91473 H,0,10.128111,2.689494,-0.21714 H,0,9.794502,1.858187,1.310643 H,0,9.689052,0.973783,-0.218758 N,0,-3.277216,2.138006,0.459302 N,0,-3.885606,2.998387,0.805083 H,0,-1.180163,1.744474,0.716003 H,0,-2.331834,0.261717,0.6892 H,0,-1.976291,1.137082,-0.871981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2703 calculate D2E/DX2 analytically ! ! R2 R(2,25) 1.6033 calculate D2E/DX2 analytically ! ! R3 R(2,27) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(2,28) 1.0844 calculate D2E/DX2 analytically ! ! R5 R(2,29) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5323 calculate D2E/DX2 analytically ! ! R7 R(3,22) 1.0962 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(3,24) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5342 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.0993 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.0993 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5336 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(5,19) 1.1004 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.542 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(6,17) 1.0988 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.5015 calculate D2E/DX2 analytically ! ! R20 R(7,14) 1.098 calculate D2E/DX2 analytically ! ! R21 R(7,15) 1.1014 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.3381 calculate D2E/DX2 analytically ! ! R23 R(8,13) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.503 calculate D2E/DX2 analytically ! ! R25 R(9,12) 1.0889 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.2697 calculate D2E/DX2 analytically ! ! R27 R(11,27) 1.7276 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.109 calculate D2E/DX2 analytically ! ! A1 A(25,2,27) 102.4655 calculate D2E/DX2 analytically ! ! A2 A(25,2,28) 101.9594 calculate D2E/DX2 analytically ! ! A3 A(25,2,29) 101.9548 calculate D2E/DX2 analytically ! ! A4 A(27,2,28) 116.281 calculate D2E/DX2 analytically ! ! A5 A(27,2,29) 116.2562 calculate D2E/DX2 analytically ! ! A6 A(28,2,29) 114.5838 calculate D2E/DX2 analytically ! ! A7 A(4,3,22) 111.423 calculate D2E/DX2 analytically ! ! A8 A(4,3,23) 111.1615 calculate D2E/DX2 analytically ! ! A9 A(4,3,24) 111.1519 calculate D2E/DX2 analytically ! ! A10 A(22,3,23) 107.6974 calculate D2E/DX2 analytically ! ! A11 A(22,3,24) 107.697 calculate D2E/DX2 analytically ! ! A12 A(23,3,24) 107.5254 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.2115 calculate D2E/DX2 analytically ! ! A14 A(3,4,20) 109.4584 calculate D2E/DX2 analytically ! ! A15 A(3,4,21) 109.4514 calculate D2E/DX2 analytically ! ! A16 A(5,4,20) 109.1989 calculate D2E/DX2 analytically ! ! A17 A(5,4,21) 109.2018 calculate D2E/DX2 analytically ! ! A18 A(20,4,21) 106.0692 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.4332 calculate D2E/DX2 analytically ! ! A20 A(4,5,18) 109.2186 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 109.2489 calculate D2E/DX2 analytically ! ! A22 A(6,5,18) 109.3201 calculate D2E/DX2 analytically ! ! A23 A(6,5,19) 109.2979 calculate D2E/DX2 analytically ! ! A24 A(18,5,19) 106.0578 calculate D2E/DX2 analytically ! ! A25 A(5,6,7) 113.1584 calculate D2E/DX2 analytically ! ! A26 A(5,6,16) 109.4366 calculate D2E/DX2 analytically ! ! A27 A(5,6,17) 109.6197 calculate D2E/DX2 analytically ! ! A28 A(7,6,16) 109.1838 calculate D2E/DX2 analytically ! ! A29 A(7,6,17) 109.0046 calculate D2E/DX2 analytically ! ! A30 A(16,6,17) 106.1994 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 112.7711 calculate D2E/DX2 analytically ! ! A32 A(6,7,14) 109.7133 calculate D2E/DX2 analytically ! ! A33 A(6,7,15) 108.2922 calculate D2E/DX2 analytically ! ! A34 A(8,7,14) 110.0398 calculate D2E/DX2 analytically ! ! A35 A(8,7,15) 109.1755 calculate D2E/DX2 analytically ! ! A36 A(14,7,15) 106.6457 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 125.6075 calculate D2E/DX2 analytically ! ! A38 A(7,8,13) 116.8414 calculate D2E/DX2 analytically ! ! A39 A(9,8,13) 117.5448 calculate D2E/DX2 analytically ! ! A40 A(8,9,10) 123.4666 calculate D2E/DX2 analytically ! ! A41 A(8,9,12) 121.0772 calculate D2E/DX2 analytically ! ! A42 A(10,9,12) 115.4561 calculate D2E/DX2 analytically ! ! A43 A(1,10,9) 116.2206 calculate D2E/DX2 analytically ! ! A44 A(1,10,11) 125.0496 calculate D2E/DX2 analytically ! ! A45 A(9,10,11) 118.7298 calculate D2E/DX2 analytically ! ! A46 A(10,11,27) 93.9062 calculate D2E/DX2 analytically ! ! A47 A(2,25,26) 160.5771 calculate D2E/DX2 analytically ! ! A48 A(2,27,11) 149.9595 calculate D2E/DX2 analytically ! ! D1 D(27,2,25,26) -0.2787 calculate D2E/DX2 analytically ! ! D2 D(28,2,25,26) 120.4084 calculate D2E/DX2 analytically ! ! D3 D(29,2,25,26) -120.937 calculate D2E/DX2 analytically ! ! D4 D(25,2,27,11) -179.5493 calculate D2E/DX2 analytically ! ! D5 D(28,2,27,11) 70.2169 calculate D2E/DX2 analytically ! ! D6 D(29,2,27,11) -69.3314 calculate D2E/DX2 analytically ! ! D7 D(22,3,4,5) -179.9527 calculate D2E/DX2 analytically ! ! D8 D(22,3,4,20) -57.8799 calculate D2E/DX2 analytically ! ! D9 D(22,3,4,21) 57.976 calculate D2E/DX2 analytically ! ! D10 D(23,3,4,5) -59.8172 calculate D2E/DX2 analytically ! ! D11 D(23,3,4,20) 62.2556 calculate D2E/DX2 analytically ! ! D12 D(23,3,4,21) 178.1115 calculate D2E/DX2 analytically ! ! D13 D(24,3,4,5) 59.9187 calculate D2E/DX2 analytically ! ! D14 D(24,3,4,20) -178.0085 calculate D2E/DX2 analytically ! ! D15 D(24,3,4,21) -62.1526 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -179.8873 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,18) -57.6817 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,19) 57.9134 calculate D2E/DX2 analytically ! ! D19 D(20,4,5,6) 57.8951 calculate D2E/DX2 analytically ! ! D20 D(20,4,5,18) -179.8993 calculate D2E/DX2 analytically ! ! D21 D(20,4,5,19) -64.3043 calculate D2E/DX2 analytically ! ! D22 D(21,4,5,6) -57.6767 calculate D2E/DX2 analytically ! ! D23 D(21,4,5,18) 64.5289 calculate D2E/DX2 analytically ! ! D24 D(21,4,5,19) -179.876 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 179.9829 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,16) -58.016 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,17) 58.0793 calculate D2E/DX2 analytically ! ! D28 D(18,5,6,7) 57.8336 calculate D2E/DX2 analytically ! ! D29 D(18,5,6,16) 179.8348 calculate D2E/DX2 analytically ! ! D30 D(18,5,6,17) -64.07 calculate D2E/DX2 analytically ! ! D31 D(19,5,6,7) -57.845 calculate D2E/DX2 analytically ! ! D32 D(19,5,6,16) 64.1561 calculate D2E/DX2 analytically ! ! D33 D(19,5,6,17) -179.7486 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 178.0082 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,14) -58.9545 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,15) 57.081 calculate D2E/DX2 analytically ! ! D37 D(16,6,7,8) 55.8656 calculate D2E/DX2 analytically ! ! D38 D(16,6,7,14) 178.903 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,15) -65.0616 calculate D2E/DX2 analytically ! ! D40 D(17,6,7,8) -59.7443 calculate D2E/DX2 analytically ! ! D41 D(17,6,7,14) 63.2931 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,15) 179.3285 calculate D2E/DX2 analytically ! ! D43 D(6,7,8,9) 119.3435 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,13) -59.7164 calculate D2E/DX2 analytically ! ! D45 D(14,7,8,9) -3.5117 calculate D2E/DX2 analytically ! ! D46 D(14,7,8,13) 177.4284 calculate D2E/DX2 analytically ! ! D47 D(15,7,8,9) -120.2344 calculate D2E/DX2 analytically ! ! D48 D(15,7,8,13) 60.7057 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -179.2897 calculate D2E/DX2 analytically ! ! D50 D(7,8,9,12) 0.8026 calculate D2E/DX2 analytically ! ! D51 D(13,8,9,10) -0.2357 calculate D2E/DX2 analytically ! ! D52 D(13,8,9,12) 179.8566 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,1) -179.8745 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,11) 0.186 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,1) 0.038 calculate D2E/DX2 analytically ! ! D56 D(12,9,10,11) -179.9016 calculate D2E/DX2 analytically ! ! D57 D(1,10,11,27) -0.2042 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,27) 179.7295 calculate D2E/DX2 analytically ! ! D59 D(10,11,27,2) -0.2111 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 8 0 0.000000 0.000000 0.000000 2 6 0 -2.014577 1.181673 0.210736 3 6 0 9.486932 1.939706 0.260654 4 6 0 8.005758 2.314850 0.145669 5 6 0 7.070155 1.292002 0.803009 6 6 0 5.586021 1.661165 0.688490 7 6 0 4.651490 0.628836 1.350775 8 6 0 3.204440 1.022354 1.275357 9 6 0 2.237713 0.323792 0.668868 10 6 0 0.804232 0.771604 0.609446 11 8 0 0.485121 1.871277 1.158079 12 1 0 2.452190 -0.625346 0.180141 13 1 0 2.925850 1.966616 1.744432 14 1 0 4.798475 -0.355277 0.886528 15 1 0 4.943807 0.525917 2.407703 16 1 0 5.417756 2.646774 1.146092 17 1 0 5.312097 1.764132 -0.370637 18 1 0 7.235812 0.304372 0.347274 19 1 0 7.337573 1.185843 1.865083 20 1 0 7.841253 3.301143 0.602500 21 1 0 7.736509 2.421945 -0.914730 22 1 0 10.128111 2.689494 -0.217140 23 1 0 9.794502 1.858187 1.310643 24 1 0 9.689052 0.973783 -0.218758 25 7 0 -3.277216 2.138006 0.459302 26 7 0 -3.885606 2.998387 0.805083 27 1 0 -1.180163 1.744474 0.716003 28 1 0 -2.331834 0.261717 0.689200 29 1 0 -1.976291 1.137082 -0.871981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.345055 0.000000 3 C 9.686706 11.526570 0.000000 4 C 8.334981 10.084416 1.532263 0.000000 5 C 7.231956 9.104686 2.560172 1.534167 0.000000 6 C 5.868315 7.630678 3.934175 2.564583 1.533639 7 C 4.884300 6.785408 5.127206 3.942846 2.567056 8 C 3.597246 5.328878 6.429686 5.098960 3.903790 9 C 2.357877 4.362088 7.438346 6.124410 4.930306 10 C 1.270270 2.876249 8.767862 7.379612 6.290475 11 O 2.253479 2.760707 9.046693 7.601428 6.619993 12 H 2.537074 4.818533 7.488229 6.283952 5.038828 13 H 3.933347 5.232225 6.726821 5.336926 4.303097 14 H 4.892598 7.016879 5.257404 4.238527 2.807318 15 H 5.524025 7.326376 5.220019 4.206260 2.771874 16 H 6.137672 7.632888 4.223996 2.794418 2.164148 17 H 5.609626 7.372747 4.225944 2.797440 2.165899 18 H 7.250532 9.292900 2.783768 2.162287 1.100250 19 H 7.663207 9.497347 2.786081 2.162756 1.100356 20 H 8.529115 10.088757 2.163014 1.099332 2.161352 21 H 8.158193 9.893868 2.162883 1.099277 2.161348 22 H 10.481372 12.243426 1.096166 2.185491 3.513514 23 H 10.054994 11.879470 1.097142 2.182959 2.828484 24 H 9.740320 11.713352 1.097131 2.182830 2.829115 25 N 3.939819 1.603314 12.767234 11.288717 10.387586 26 N 4.973572 2.674780 13.425423 11.929232 11.087852 27 H 2.224553 1.126182 10.678594 9.221266 8.263174 28 H 2.445596 1.084389 11.944979 10.553511 9.458955 29 H 2.441113 1.084311 11.546971 10.102675 9.201509 6 7 8 9 10 6 C 0.000000 7 C 1.541970 0.000000 8 C 2.534644 1.501499 0.000000 9 C 3.605568 2.526731 1.338050 0.000000 10 C 4.864470 3.920631 2.503460 1.502975 0.000000 11 O 5.126777 4.351945 2.851161 2.388643 1.269689 12 H 3.912473 2.789315 2.116670 1.088907 2.202621 13 H 2.878337 2.218661 1.090539 2.080683 2.686542 14 H 2.173818 1.098002 2.142429 2.658197 4.159400 15 H 2.157990 1.101426 2.134023 3.222941 4.519975 16 H 1.099608 2.168210 2.748494 3.966946 5.008878 17 H 1.098811 2.165308 2.775202 3.550632 4.718742 18 H 2.163129 2.791238 4.198666 5.008472 6.453856 19 H 2.162923 2.791023 4.178193 5.308732 6.665790 20 H 2.789802 4.227970 5.210149 6.345761 7.477853 21 H 2.788135 4.226712 5.224460 6.094816 7.287194 22 H 4.744282 6.057891 7.276271 8.284922 9.554908 23 H 4.258780 5.288051 6.642950 7.737655 9.082802 24 H 4.257987 5.287670 6.654692 7.532119 8.925627 25 N 8.879013 8.120141 6.627404 5.809452 4.306717 26 N 9.566268 8.876630 7.375271 6.683341 5.195326 27 H 6.766753 5.971244 4.478736 3.701680 2.212612 28 H 8.040577 7.024192 5.618939 4.570014 3.178247 29 H 7.739399 7.009026 5.609296 4.559987 3.171673 11 12 13 14 15 11 O 0.000000 12 H 3.325485 0.000000 13 H 2.511983 3.064250 0.000000 14 H 4.861718 2.465152 3.103854 0.000000 15 H 4.821974 3.534911 2.566650 1.763972 0.000000 16 H 4.993238 4.520444 2.651456 3.076230 2.512832 17 H 5.064400 3.767231 3.195104 2.517174 3.063982 18 H 6.977423 4.875997 4.826062 2.581965 3.089941 19 H 6.922844 5.475984 4.481904 3.127241 2.541664 20 H 7.514377 6.681145 5.219785 4.765352 4.399526 21 H 7.561905 6.197480 5.515515 4.426007 4.736314 22 H 9.774864 8.370529 7.499525 6.236484 6.200635 23 H 9.310640 7.832976 6.883190 5.480838 5.148565 24 H 9.349520 7.422163 7.112013 5.187080 5.442080 25 N 3.835963 6.367114 6.337110 8.462610 8.601181 26 N 4.527498 7.327322 6.952903 9.309509 9.308063 27 H 1.727623 4.370032 4.238674 6.338939 6.469137 28 H 3.278074 4.892127 5.627027 7.159674 7.480508 29 H 3.273948 4.881041 5.618250 7.156601 7.682292 16 17 18 19 20 16 H 0.000000 17 H 1.758035 0.000000 18 H 3.070877 2.519320 0.000000 19 H 2.517333 3.071712 1.758150 0.000000 20 H 2.568468 3.115450 3.067953 2.514419 0.000000 21 H 3.110330 2.570317 2.515446 3.068299 1.756686 22 H 4.903842 4.906511 3.791143 3.792588 2.505123 23 H 4.450264 4.788267 3.144728 2.606904 2.529579 24 H 4.785988 4.450332 2.605166 3.149098 3.083088 25 N 8.736880 8.637412 10.672325 10.749725 11.180060 26 N 9.316247 9.354328 11.452216 11.417910 11.732516 27 H 6.673204 6.582599 8.546256 8.613030 9.155438 28 H 8.121169 7.861945 9.573849 9.784383 10.617783 29 H 7.811768 7.332471 9.329675 9.707830 10.160779 21 22 23 24 25 21 H 0.000000 22 H 2.505589 0.000000 23 H 3.083090 1.771013 0.000000 24 H 2.528631 1.771000 1.769847 0.000000 25 N 11.102735 13.433708 13.102400 13.036076 0.000000 26 N 11.762806 14.054345 13.736848 13.762943 1.109035 27 H 9.089846 11.385995 10.991351 10.936525 2.149045 28 H 10.421646 12.726578 12.246752 12.076139 2.113542 29 H 9.797509 12.221103 11.993140 11.684759 2.113426 26 27 28 29 26 N 0.000000 27 H 2.983229 0.000000 28 H 3.149127 1.877667 0.000000 29 H 3.149997 1.877349 1.824818 0.000000 Stoichiometry C9H16N2O2 Framework group C1[X(C9H16N2O2)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.680589 -1.395417 -0.634957 2 6 0 -4.695166 -0.213744 -0.424221 3 6 0 6.806343 0.544289 -0.374303 4 6 0 5.325169 0.919433 -0.489288 5 6 0 4.389566 -0.103415 0.168052 6 6 0 2.905432 0.265748 0.053533 7 6 0 1.970901 -0.766581 0.715818 8 6 0 0.523851 -0.373063 0.640400 9 6 0 -0.442876 -1.071625 0.033911 10 6 0 -1.876357 -0.623813 -0.025511 11 8 0 -2.195468 0.475860 0.523122 12 1 0 -0.228399 -2.020763 -0.454816 13 1 0 0.245261 0.571199 1.109475 14 1 0 2.117886 -1.750694 0.251571 15 1 0 2.263218 -0.869500 1.772746 16 1 0 2.737167 1.251357 0.511135 17 1 0 2.631508 0.368715 -1.005594 18 1 0 4.555223 -1.091045 -0.287683 19 1 0 4.656984 -0.209574 1.230126 20 1 0 5.160664 1.905726 -0.032457 21 1 0 5.055920 1.026528 -1.549687 22 1 0 7.447522 1.294077 -0.852097 23 1 0 7.113913 0.462770 0.675686 24 1 0 7.008463 -0.421634 -0.853715 25 7 0 -5.957805 0.742589 -0.175655 26 7 0 -6.566195 1.602970 0.170126 27 1 0 -3.860752 0.349057 0.081046 28 1 0 -5.012423 -1.133700 0.054243 29 1 0 -4.656880 -0.258335 -1.506938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7424478 0.1552304 0.1507734 Standard basis: 6-31G(d) (6D, 7F) There are 227 symmetry adapted cartesian basis functions of A symmetry. There are 227 symmetry adapted basis functions of A symmetry. 227 basis functions, 428 primitive gaussians, 227 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 699.4152929988 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 29. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : DiethylEther, Eps= 4.240000 Eps(inf)= 1.829527 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 227 RedAO= T EigKep= 1.98D-03 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Initial guess from the checkpoint file: "/scratch/webmo-13362/556875/Gau-16402.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. Inv3: Mode=1 IEnd= 16216875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 412. Iteration 1 A*A^-1 deviation from orthogonality is 6.80D-15 for 1341 500. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 2308 1648. Error on total polarization charges = 0.00679 SCF Done: E(RB3LYP) = -612.460011034 A.U. after 1 cycles NFock= 1 Conv=0.53D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 227 NBasis= 227 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 227 NOA= 50 NOB= 50 NVA= 177 NVB= 177 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.2400, EpsInf= 1.8295) 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=348075554. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.83D-15 1.11D-09 XBig12= 3.00D+02 1.33D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.83D-15 1.11D-09 XBig12= 3.87D+01 1.51D+00. 87 vectors produced by pass 2 Test12= 9.83D-15 1.11D-09 XBig12= 4.70D-01 9.54D-02. 87 vectors produced by pass 3 Test12= 9.83D-15 1.11D-09 XBig12= 1.70D-03 8.51D-03. 87 vectors produced by pass 4 Test12= 9.83D-15 1.11D-09 XBig12= 2.25D-06 1.49D-04. 50 vectors produced by pass 5 Test12= 9.83D-15 1.11D-09 XBig12= 1.89D-09 6.33D-06. 7 vectors produced by pass 6 Test12= 9.83D-15 1.11D-09 XBig12= 1.31D-12 1.45D-07. 2 vectors produced by pass 7 Test12= 9.83D-15 1.11D-09 XBig12= 8.78D-16 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 494 with 90 vectors. Isotropic polarizability for W= 0.000000 164.83 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08725 -19.08657 -14.54098 -14.51796 -10.28212 Alpha occ. eigenvalues -- -10.26337 -10.18064 -10.17952 -10.17592 -10.17499 Alpha occ. eigenvalues -- -10.17343 -10.16897 -10.16760 -1.19664 -1.01531 Alpha occ. eigenvalues -- -0.92319 -0.82431 -0.80382 -0.77438 -0.72945 Alpha occ. eigenvalues -- -0.67214 -0.61345 -0.60158 -0.57078 -0.55660 Alpha occ. eigenvalues -- -0.54879 -0.54847 -0.51563 -0.49806 -0.46835 Alpha occ. eigenvalues -- -0.45741 -0.45458 -0.43751 -0.43384 -0.41929 Alpha occ. eigenvalues -- -0.40635 -0.39936 -0.38367 -0.37792 -0.37240 Alpha occ. eigenvalues -- -0.35632 -0.34300 -0.32913 -0.32212 -0.31739 Alpha occ. eigenvalues -- -0.31435 -0.24244 -0.24002 -0.23222 -0.22975 Alpha virt. eigenvalues -- -0.10555 -0.09319 -0.00244 0.05057 0.09651 Alpha virt. eigenvalues -- 0.10005 0.11800 0.12221 0.13067 0.13507 Alpha virt. eigenvalues -- 0.14779 0.15226 0.15846 0.17430 0.17901 Alpha virt. eigenvalues -- 0.19215 0.19725 0.20146 0.20212 0.20943 Alpha virt. eigenvalues -- 0.21969 0.23138 0.24782 0.26094 0.28269 Alpha virt. eigenvalues -- 0.30132 0.33579 0.35191 0.40866 0.41936 Alpha virt. eigenvalues -- 0.43748 0.47328 0.48750 0.49948 0.52039 Alpha virt. eigenvalues -- 0.52379 0.54498 0.55701 0.55997 0.56639 Alpha virt. eigenvalues -- 0.58006 0.58735 0.59371 0.60582 0.63785 Alpha virt. eigenvalues -- 0.64551 0.65191 0.65987 0.67084 0.67824 Alpha virt. eigenvalues -- 0.68164 0.68230 0.71035 0.71525 0.74397 Alpha virt. eigenvalues -- 0.74847 0.75819 0.78840 0.80025 0.80301 Alpha virt. eigenvalues -- 0.81498 0.83571 0.84868 0.85284 0.85802 Alpha virt. eigenvalues -- 0.86354 0.87795 0.89765 0.90091 0.90826 Alpha virt. eigenvalues -- 0.91955 0.93357 0.94022 0.94514 0.94949 Alpha virt. eigenvalues -- 0.95284 0.96346 0.97183 0.98723 0.99991 Alpha virt. eigenvalues -- 1.00277 1.02422 1.05954 1.09327 1.09676 Alpha virt. eigenvalues -- 1.10180 1.17950 1.23120 1.24509 1.29840 Alpha virt. eigenvalues -- 1.31985 1.35380 1.36225 1.38334 1.38964 Alpha virt. eigenvalues -- 1.39696 1.39863 1.41522 1.44578 1.46289 Alpha virt. eigenvalues -- 1.46769 1.48999 1.52326 1.56313 1.58091 Alpha virt. eigenvalues -- 1.59401 1.66948 1.67943 1.74372 1.76788 Alpha virt. eigenvalues -- 1.76973 1.78371 1.81397 1.83672 1.84727 Alpha virt. eigenvalues -- 1.85900 1.86527 1.87944 1.90759 1.90816 Alpha virt. eigenvalues -- 1.92293 1.93303 1.93983 1.94321 1.95502 Alpha virt. eigenvalues -- 1.98667 2.00238 2.01300 2.01560 2.04926 Alpha virt. eigenvalues -- 2.06461 2.07928 2.10962 2.13204 2.13944 Alpha virt. eigenvalues -- 2.20941 2.22176 2.22953 2.25305 2.25554 Alpha virt. eigenvalues -- 2.29049 2.32327 2.35842 2.36753 2.39869 Alpha virt. eigenvalues -- 2.42757 2.43580 2.47413 2.54486 2.57113 Alpha virt. eigenvalues -- 2.57876 2.61131 2.63791 2.65604 2.69453 Alpha virt. eigenvalues -- 2.71559 2.73712 2.80481 2.88413 2.90937 Alpha virt. eigenvalues -- 2.95290 2.99414 3.12140 3.18939 3.35320 Alpha virt. eigenvalues -- 3.66951 3.96757 4.11402 4.15427 4.22508 Alpha virt. eigenvalues -- 4.31138 4.31406 4.36314 4.43027 4.44776 Alpha virt. eigenvalues -- 4.51388 4.57261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.332055 0.048069 -0.000000 0.000000 -0.000000 0.000000 2 C 0.048069 5.527804 0.000000 -0.000000 0.000000 -0.000000 3 C -0.000000 0.000000 5.069892 0.370950 -0.042087 0.003520 4 C 0.000000 -0.000000 0.370950 4.952407 0.386563 -0.034982 5 C -0.000000 0.000000 -0.042087 0.386563 4.985098 0.371127 6 C 0.000000 -0.000000 0.003520 -0.034982 0.371127 5.019835 7 C -0.000070 0.000000 -0.000114 0.003233 -0.033965 0.360488 8 C 0.005914 0.000012 0.000001 -0.000105 0.003249 -0.039591 9 C -0.078154 -0.000699 0.000000 0.000000 0.000005 -0.002181 10 C 0.406305 -0.004018 0.000000 -0.000000 0.000001 -0.000086 11 O -0.095378 -0.067891 -0.000000 0.000000 0.000000 0.000002 12 H 0.004341 0.000022 -0.000000 0.000000 -0.000005 0.000142 13 H 0.000350 0.000024 0.000000 0.000001 -0.000013 -0.001806 14 H -0.000001 0.000000 0.000001 0.000007 -0.003211 -0.035594 15 H 0.000001 -0.000000 0.000001 0.000021 -0.003950 -0.042906 16 H -0.000000 -0.000000 0.000035 -0.003470 -0.038794 0.374052 17 H 0.000000 -0.000000 0.000037 -0.003448 -0.037677 0.370564 18 H -0.000000 -0.000000 -0.002850 -0.040455 0.372907 -0.039164 19 H 0.000000 -0.000000 -0.002884 -0.040133 0.372917 -0.039931 20 H 0.000000 0.000000 -0.038446 0.376844 -0.040118 -0.003491 21 H 0.000000 0.000000 -0.038494 0.377108 -0.040169 -0.003431 22 H 0.000000 -0.000000 0.371617 -0.027218 0.004083 -0.000129 23 H -0.000000 0.000000 0.377406 -0.034593 -0.004487 0.000032 24 H -0.000000 0.000000 0.377480 -0.034577 -0.004487 0.000032 25 N 0.002461 -0.060767 0.000000 -0.000000 0.000000 -0.000000 26 N 0.000005 -0.036144 0.000000 0.000000 -0.000000 -0.000000 27 H -0.017194 0.215209 0.000000 -0.000000 -0.000000 -0.000000 28 H 0.001626 0.359047 -0.000000 0.000000 -0.000000 0.000000 29 H 0.001675 0.359156 0.000000 -0.000000 0.000000 -0.000000 7 8 9 10 11 12 1 O -0.000070 0.005914 -0.078154 0.406305 -0.095378 0.004341 2 C 0.000000 0.000012 -0.000699 -0.004018 -0.067891 0.000022 3 C -0.000114 0.000001 0.000000 0.000000 -0.000000 -0.000000 4 C 0.003233 -0.000105 0.000000 -0.000000 0.000000 0.000000 5 C -0.033965 0.003249 0.000005 0.000001 0.000000 -0.000005 6 C 0.360488 -0.039591 -0.002181 -0.000086 0.000002 0.000142 7 C 5.072367 0.341061 -0.016884 0.004100 0.000476 -0.008761 8 C 0.341061 4.980795 0.568693 -0.019026 0.004915 -0.056589 9 C -0.016884 0.568693 5.157992 0.370792 -0.103844 0.344816 10 C 0.004100 -0.019026 0.370792 4.279482 0.433299 -0.032858 11 O 0.000476 0.004915 -0.103844 0.433299 8.303388 0.003559 12 H -0.008761 -0.056589 0.344816 -0.032858 0.003559 0.614966 13 H -0.052789 0.355856 -0.050278 -0.008545 0.016424 0.006498 14 H 0.367487 -0.039293 -0.004540 0.000080 -0.000001 0.006209 15 H 0.362656 -0.031282 -0.000956 -0.000131 0.000004 0.000143 16 H -0.042109 -0.001644 0.000289 0.000002 -0.000001 0.000019 17 H -0.040235 0.001026 0.001165 -0.000039 -0.000001 0.000075 18 H -0.003380 0.000117 0.000004 -0.000000 -0.000000 -0.000001 19 H -0.003309 0.000031 -0.000005 -0.000000 -0.000000 0.000000 20 H 0.000020 0.000002 -0.000000 0.000000 0.000000 -0.000000 21 H 0.000022 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 23 H 0.000001 0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 N 0.000000 -0.000000 0.000004 0.000262 -0.000168 -0.000000 26 N -0.000000 -0.000000 0.000000 0.000015 0.000124 -0.000000 27 H -0.000001 -0.000149 0.004210 -0.010665 0.119482 -0.000135 28 H -0.000000 -0.000002 0.000074 0.000325 0.000662 -0.000002 29 H -0.000000 -0.000002 0.000075 0.000300 0.000647 -0.000003 13 14 15 16 17 18 1 O 0.000350 -0.000001 0.000001 -0.000000 0.000000 -0.000000 2 C 0.000024 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 3 C 0.000000 0.000001 0.000001 0.000035 0.000037 -0.002850 4 C 0.000001 0.000007 0.000021 -0.003470 -0.003448 -0.040455 5 C -0.000013 -0.003211 -0.003950 -0.038794 -0.037677 0.372907 6 C -0.001806 -0.035594 -0.042906 0.374052 0.370564 -0.039164 7 C -0.052789 0.367487 0.362656 -0.042109 -0.040235 -0.003380 8 C 0.355856 -0.039293 -0.031282 -0.001644 0.001026 0.000117 9 C -0.050278 -0.004540 -0.000956 0.000289 0.001165 0.000004 10 C -0.008545 0.000080 -0.000131 0.000002 -0.000039 -0.000000 11 O 0.016424 -0.000001 0.000004 -0.000001 -0.000001 -0.000000 12 H 0.006498 0.006209 0.000143 0.000019 0.000075 -0.000001 13 H 0.588391 0.004906 -0.001459 0.003683 -0.000121 0.000004 14 H 0.004906 0.594312 -0.036084 0.005484 -0.005007 0.004683 15 H -0.001459 -0.036084 0.603640 -0.004815 0.006054 -0.000435 16 H 0.003683 0.005484 -0.004815 0.607019 -0.038933 0.005797 17 H -0.000121 -0.005007 0.006054 -0.038933 0.604549 -0.005220 18 H 0.000004 0.004683 -0.000435 0.005797 -0.005220 0.614245 19 H 0.000005 -0.000388 0.005354 -0.005249 0.005754 -0.040577 20 H -0.000001 0.000005 0.000004 0.005011 -0.000438 0.005926 21 H 0.000000 0.000005 0.000006 -0.000450 0.004899 -0.005447 22 H 0.000000 0.000000 0.000000 0.000002 0.000002 -0.000035 23 H 0.000000 0.000000 -0.000002 0.000003 0.000006 -0.000388 24 H -0.000000 -0.000001 0.000000 0.000006 0.000003 0.004839 25 N -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 26 N -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 27 H -0.000146 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 H -0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 H -0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 O 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 -0.002884 -0.038446 -0.038494 0.371617 0.377406 0.377480 4 C -0.040133 0.376844 0.377108 -0.027218 -0.034593 -0.034577 5 C 0.372917 -0.040118 -0.040169 0.004083 -0.004487 -0.004487 6 C -0.039931 -0.003491 -0.003431 -0.000129 0.000032 0.000032 7 C -0.003309 0.000020 0.000022 0.000001 0.000001 0.000001 8 C 0.000031 0.000002 -0.000000 -0.000000 0.000000 0.000000 9 C -0.000005 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 11 O -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 H 0.000005 -0.000001 0.000000 0.000000 0.000000 -0.000000 14 H -0.000388 0.000005 0.000005 0.000000 0.000000 -0.000001 15 H 0.005354 0.000004 0.000006 0.000000 -0.000002 0.000000 16 H -0.005249 0.005011 -0.000450 0.000002 0.000003 0.000006 17 H 0.005754 -0.000438 0.004899 0.000002 0.000006 0.000003 18 H -0.040577 0.005926 -0.005447 -0.000035 -0.000388 0.004839 19 H 0.615023 -0.005476 0.005923 -0.000033 0.004827 -0.000388 20 H -0.005476 0.610511 -0.039952 -0.002709 -0.004479 0.005231 21 H 0.005923 -0.039952 0.609776 -0.002683 0.005229 -0.004494 22 H -0.000033 -0.002709 -0.002683 0.577280 -0.031263 -0.031234 23 H 0.004827 -0.004479 0.005229 -0.031263 0.578217 -0.032785 24 H -0.000388 0.005231 -0.004494 -0.031234 -0.032785 0.577844 25 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 26 N -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 26 27 28 29 1 O 0.002461 0.000005 -0.017194 0.001626 0.001675 2 C -0.060767 -0.036144 0.215209 0.359047 0.359156 3 C 0.000000 0.000000 0.000000 -0.000000 0.000000 4 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 5 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 6 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 7 C 0.000000 -0.000000 -0.000001 -0.000000 -0.000000 8 C -0.000000 -0.000000 -0.000149 -0.000002 -0.000002 9 C 0.000004 0.000000 0.004210 0.000074 0.000075 10 C 0.000262 0.000015 -0.010665 0.000325 0.000300 11 O -0.000168 0.000124 0.119482 0.000662 0.000647 12 H -0.000000 -0.000000 -0.000135 -0.000002 -0.000003 13 H -0.000000 -0.000000 -0.000146 -0.000001 -0.000001 14 H 0.000000 0.000000 0.000000 0.000000 -0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 25 N 6.301531 0.613477 -0.008073 -0.020753 -0.020793 26 N 0.613477 6.426969 0.000176 0.001000 0.001024 27 H -0.008073 0.000176 0.415448 -0.010610 -0.010647 28 H -0.020753 0.001000 -0.010610 0.435433 -0.021184 29 H -0.020793 0.001024 -0.010647 -0.021184 0.435214 Mulliken charges: 1 1 O -0.612006 2 C -0.339827 3 C -0.446066 4 C -0.248154 5 C -0.246988 6 C -0.256504 7 C -0.310294 8 C -0.073988 9 C -0.190579 10 C 0.580404 11 O -0.615699 12 H 0.117566 13 H 0.139016 14 H 0.140939 15 H 0.144134 16 H 0.134066 17 H 0.136985 18 H 0.129430 19 H 0.128538 20 H 0.131556 21 H 0.132153 22 H 0.142319 23 H 0.142276 24 H 0.142531 25 N 0.192819 26 N -0.006647 27 H 0.303095 28 H 0.254384 29 H 0.254540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.612006 2 C 0.472191 3 C -0.018940 4 C 0.015555 5 C 0.010980 6 C 0.014547 7 C -0.025220 8 C 0.065028 9 C -0.073013 10 C 0.580404 11 O -0.615699 25 N 0.192819 26 N -0.006647 APT charges: 1 1 O -1.135690 2 C 0.512525 3 C 0.106877 4 C 0.150841 5 C 0.143656 6 C 0.135360 7 C 0.093493 8 C 0.111504 9 C -0.255808 10 C 1.299381 11 O -1.081685 12 H -0.025519 13 H 0.033807 14 H -0.058674 15 H -0.081965 16 H -0.059088 17 H -0.055464 18 H -0.067339 19 H -0.070807 20 H -0.068996 21 H -0.068074 22 H -0.057872 23 H -0.039361 24 H -0.038756 25 N 0.141268 26 N -0.228320 27 H 0.487582 28 H 0.089369 29 H 0.087753 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -1.135690 2 C 1.177230 3 C -0.029113 4 C 0.013771 5 C 0.005510 6 C 0.020808 7 C -0.047146 8 C 0.145312 9 C -0.281327 10 C 1.299381 11 O -1.081685 25 N 0.141268 26 N -0.228320 Electronic spatial extent (au): = 6862.6115 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5968 Y= 1.7685 Z= -0.6093 Tot= 6.8568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2047 YY= -81.9441 ZZ= -78.5383 XY= -7.8035 XZ= 4.1712 YZ= -2.4105 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 42.0243 YY= -22.7151 ZZ= -19.3093 XY= -7.8035 XZ= 4.1712 YZ= -2.4105 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -449.9406 YYY= 8.0102 ZZZ= -3.1661 XYY= -9.6474 XXY= 35.3724 XXZ= -19.3105 XZZ= -18.7879 YZZ= 3.1191 YYZ= 1.2790 XYZ= 11.2205 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6164.9381 YYYY= -446.9095 ZZZZ= -201.3376 XXXY= -168.7645 XXXZ= 115.0526 YYYX= -39.2196 YYYZ= 1.0982 ZZZX= 21.1362 ZZZY= 2.9002 XXYY= -1461.8074 XXZZ= -1385.4727 YYZZ= -111.2530 XXYZ= -31.9413 YYXZ= -6.7559 ZZXY= -12.2950 N-N= 6.994152929988D+02 E-N=-2.825340274778D+03 KE= 6.066002436535D+02 Exact polarizability: 263.689 -26.364 129.459 11.631 13.166 101.357 Approx polarizability: 279.999 -37.123 180.798 14.626 29.423 133.705 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -488.2447 -0.0006 0.0005 0.0010 4.1622 6.8627 Low frequencies --- 10.8025 22.9532 33.8811 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 225.6794639 159.9913783 279.3407193 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 -- -488.2447 22.7680 33.5322 Red. masses -- 10.9099 5.5560 5.1213 Frc consts -- 1.5323 0.0017 0.0034 IR Inten -- 202.2137 6.7787 1.1421 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.11 0.03 0.02 -0.01 -0.02 -0.10 -0.14 0.16 2 6 0.61 -0.46 -0.12 0.06 0.06 -0.09 -0.03 -0.02 0.11 3 6 -0.00 -0.00 0.00 -0.09 0.13 -0.18 0.00 0.20 0.18 4 6 -0.00 -0.00 0.00 -0.11 0.09 -0.04 -0.02 0.08 0.05 5 6 -0.00 -0.00 0.00 -0.03 0.02 -0.05 0.00 0.02 -0.02 6 6 -0.01 -0.00 -0.00 -0.05 -0.02 0.07 -0.01 -0.06 -0.11 7 6 -0.01 -0.01 -0.01 0.01 -0.09 0.05 0.00 -0.09 -0.14 8 6 -0.02 -0.02 -0.02 0.00 -0.12 0.13 0.00 -0.09 -0.13 9 6 -0.02 -0.03 -0.02 0.01 -0.09 0.08 -0.03 -0.12 -0.04 10 6 0.00 0.08 0.05 0.00 -0.09 0.11 -0.03 -0.09 0.00 11 8 0.11 0.03 0.04 -0.01 -0.16 0.25 0.05 -0.01 -0.12 12 1 -0.03 -0.03 -0.03 0.02 -0.03 -0.02 -0.08 -0.16 0.02 13 1 -0.03 -0.03 -0.03 -0.01 -0.17 0.22 0.03 -0.06 -0.18 14 1 0.01 -0.01 -0.00 0.02 -0.06 -0.01 0.01 -0.08 -0.16 15 1 -0.03 0.00 -0.00 0.06 -0.14 0.03 -0.00 -0.11 -0.14 16 1 -0.01 -0.00 0.00 -0.05 -0.05 0.14 -0.08 -0.06 -0.13 17 1 -0.00 0.00 -0.00 -0.12 0.04 0.09 0.04 -0.08 -0.12 18 1 -0.00 -0.00 0.00 -0.03 0.05 -0.12 0.09 0.03 -0.03 19 1 -0.00 -0.00 0.00 0.04 -0.04 -0.07 -0.06 0.02 -0.01 20 1 -0.00 -0.00 0.00 -0.11 0.06 0.03 -0.13 0.07 0.03 21 1 -0.00 -0.00 0.00 -0.19 0.15 -0.02 0.07 0.06 0.03 22 1 -0.00 0.00 0.00 -0.15 0.19 -0.17 -0.01 0.24 0.23 23 1 -0.00 -0.00 0.00 -0.01 0.07 -0.20 -0.08 0.23 0.21 24 1 -0.00 -0.00 0.00 -0.09 0.17 -0.25 0.12 0.21 0.21 25 7 -0.38 0.05 -0.06 0.09 0.12 -0.14 0.04 0.10 0.05 26 7 -0.05 0.18 0.09 0.11 0.13 -0.14 0.13 0.20 -0.04 27 1 -0.16 0.15 0.05 0.03 -0.04 0.07 0.03 0.01 -0.00 28 1 0.10 -0.20 -0.00 -0.06 0.03 -0.23 -0.06 0.07 0.26 29 1 0.13 -0.13 -0.12 0.19 0.18 -0.09 -0.09 -0.16 0.12 4 5 6 A A A Frequencies -- 45.3499 59.6919 75.4326 Red. masses -- 1.8778 5.2232 5.6096 Frc consts -- 0.0023 0.0110 0.0188 IR Inten -- 0.5443 6.7447 12.4176 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.03 0.08 -0.02 0.06 0.04 -0.01 -0.11 -0.04 2 6 -0.02 -0.03 0.05 -0.03 0.05 0.03 -0.02 -0.13 -0.06 3 6 0.02 -0.08 -0.07 0.10 -0.01 0.18 0.02 -0.19 0.05 4 6 0.04 0.06 0.12 0.11 -0.04 -0.05 0.07 -0.01 0.01 5 6 0.01 -0.03 -0.06 0.05 -0.01 -0.09 -0.05 0.11 0.02 6 6 0.02 0.06 0.06 0.06 0.00 -0.17 -0.03 0.19 -0.03 7 6 0.01 0.00 -0.06 0.04 0.02 -0.17 -0.05 0.19 -0.05 8 6 0.01 0.01 -0.03 0.04 0.04 -0.06 -0.07 0.12 -0.08 9 6 -0.00 0.02 -0.01 -0.01 0.05 -0.00 -0.02 0.01 -0.03 10 6 -0.01 0.00 0.02 -0.03 0.01 0.13 -0.06 -0.10 0.01 11 8 -0.00 0.02 -0.01 -0.06 -0.08 0.30 -0.13 -0.16 0.09 12 1 -0.01 0.02 -0.02 -0.03 0.08 -0.06 0.04 0.02 -0.01 13 1 0.02 0.01 -0.01 0.07 0.02 0.01 -0.13 0.11 -0.10 14 1 0.00 0.05 -0.16 -0.01 0.03 -0.21 -0.00 0.19 -0.03 15 1 0.00 -0.11 -0.07 0.09 -0.03 -0.19 -0.08 0.21 -0.04 16 1 0.09 0.00 0.22 0.04 0.01 -0.20 -0.01 0.20 -0.03 17 1 -0.01 0.24 0.09 0.10 -0.03 -0.19 0.01 0.20 -0.04 18 1 -0.05 0.06 -0.27 0.06 -0.03 -0.04 -0.11 0.08 0.08 19 1 0.04 -0.26 -0.09 -0.02 0.02 -0.07 -0.09 0.14 0.04 20 1 0.14 -0.04 0.37 0.04 -0.01 -0.15 0.18 0.03 -0.02 21 1 -0.02 0.34 0.16 0.25 -0.13 -0.09 0.10 -0.01 0.00 22 1 0.05 -0.00 0.08 0.16 -0.05 0.20 0.13 -0.29 0.04 23 1 0.08 -0.37 -0.11 -0.04 0.09 0.23 -0.01 -0.20 0.06 24 1 -0.08 0.03 -0.33 0.18 -0.05 0.30 -0.10 -0.24 0.08 25 7 -0.02 -0.02 -0.01 -0.07 -0.00 -0.06 0.06 -0.00 -0.00 26 7 -0.04 0.00 -0.10 -0.19 -0.06 -0.13 0.29 0.12 0.10 27 1 -0.02 0.00 0.02 -0.08 -0.01 0.18 -0.01 -0.20 0.02 28 1 -0.02 0.00 0.10 -0.07 -0.00 -0.09 -0.12 -0.13 -0.13 29 1 -0.02 -0.09 0.05 0.11 0.14 0.03 -0.01 -0.04 -0.06 7 8 9 A A A Frequencies -- 94.4317 109.6393 130.9884 Red. masses -- 3.6056 3.4454 2.0488 Frc consts -- 0.0189 0.0244 0.0207 IR Inten -- 4.0870 6.7419 2.9240 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.05 0.09 -0.06 -0.08 0.10 -0.00 -0.02 0.07 2 6 0.04 0.09 -0.20 0.01 0.11 -0.07 0.00 -0.02 -0.04 3 6 0.01 0.01 0.05 0.03 -0.04 -0.09 -0.01 0.04 0.08 4 6 0.01 0.04 0.06 0.04 0.00 -0.02 -0.02 -0.07 -0.11 5 6 -0.01 -0.06 -0.12 0.05 0.12 0.18 -0.02 -0.06 -0.10 6 6 -0.01 -0.04 -0.11 0.04 0.08 0.11 -0.00 0.07 0.13 7 6 -0.00 0.04 0.02 0.02 -0.03 -0.09 -0.01 -0.03 -0.03 8 6 -0.00 0.04 0.00 0.01 -0.06 -0.09 -0.00 0.00 0.05 9 6 -0.03 -0.05 0.16 -0.01 -0.07 -0.04 0.00 0.07 -0.03 10 6 -0.02 -0.02 0.07 -0.01 -0.06 0.02 -0.01 0.03 0.01 11 8 -0.01 0.03 -0.04 0.04 -0.03 -0.02 -0.02 0.04 -0.02 12 1 -0.05 -0.14 0.31 -0.03 -0.08 -0.03 0.02 0.12 -0.13 13 1 0.02 0.13 -0.16 0.01 -0.05 -0.10 0.01 -0.05 0.16 14 1 -0.02 -0.01 0.13 0.07 0.04 -0.22 -0.03 0.06 -0.21 15 1 0.02 0.16 0.02 -0.03 -0.18 -0.09 0.01 -0.22 -0.05 16 1 0.03 0.00 -0.18 -0.04 0.03 0.19 0.11 -0.03 0.39 17 1 -0.04 -0.11 -0.11 0.13 0.18 0.10 -0.10 0.35 0.18 18 1 -0.00 0.00 -0.25 0.05 0.05 0.36 -0.15 -0.03 -0.23 19 1 -0.04 -0.20 -0.13 0.05 0.31 0.20 0.10 -0.20 -0.14 20 1 0.00 -0.03 0.21 0.11 0.08 -0.15 -0.12 -0.03 -0.21 21 1 0.05 0.21 0.06 -0.04 -0.15 -0.02 0.07 -0.17 -0.14 22 1 0.03 0.10 0.22 0.02 -0.16 -0.29 -0.01 -0.01 -0.00 23 1 -0.04 -0.19 0.05 0.13 0.13 -0.11 -0.09 0.24 0.12 24 1 0.03 0.10 -0.13 -0.06 -0.14 0.06 0.09 -0.03 0.27 25 7 0.03 0.06 -0.13 -0.02 0.10 -0.08 0.02 -0.02 -0.05 26 7 -0.01 -0.11 0.21 -0.14 -0.05 0.09 0.05 -0.03 0.04 27 1 0.03 0.05 -0.13 -0.00 0.07 -0.02 -0.00 -0.02 -0.03 28 1 0.01 0.06 -0.28 -0.04 0.10 -0.12 -0.01 -0.02 -0.04 29 1 0.09 0.16 -0.20 0.06 0.15 -0.07 0.03 -0.03 -0.04 10 11 12 A A A Frequencies -- 150.2907 163.1008 184.0970 Red. masses -- 4.1176 3.0365 3.6220 Frc consts -- 0.0548 0.0476 0.0723 IR Inten -- 7.3160 4.3494 8.3362 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.02 -0.05 -0.00 0.00 0.13 -0.00 0.15 -0.07 2 6 0.11 0.10 0.08 0.06 -0.00 -0.00 0.02 -0.01 -0.01 3 6 -0.08 -0.13 0.12 -0.08 -0.09 0.02 -0.04 -0.06 0.01 4 6 -0.02 0.04 -0.06 -0.05 0.04 0.04 -0.01 0.04 -0.01 5 6 -0.12 0.09 -0.14 -0.08 0.08 0.04 -0.03 0.09 0.03 6 6 -0.11 0.14 -0.01 -0.08 -0.04 -0.12 -0.04 0.03 -0.01 7 6 0.02 0.07 0.06 -0.01 -0.06 -0.05 0.00 -0.10 -0.16 8 6 -0.01 -0.08 0.05 0.00 -0.05 0.08 0.02 -0.05 -0.02 9 6 0.05 -0.13 0.01 0.03 0.12 -0.15 -0.09 -0.11 0.23 10 6 0.07 -0.08 -0.04 0.02 0.07 0.01 -0.02 0.06 0.07 11 8 0.15 -0.05 -0.05 0.03 0.07 0.02 0.01 0.11 -0.00 12 1 0.09 -0.12 0.01 0.05 0.26 -0.40 -0.20 -0.21 0.39 13 1 -0.10 -0.10 0.03 -0.01 -0.19 0.35 0.14 0.07 -0.19 14 1 0.12 0.07 0.09 -0.04 -0.04 -0.09 -0.03 -0.01 -0.36 15 1 0.06 0.15 0.05 0.10 -0.08 -0.08 0.07 -0.31 -0.20 16 1 -0.08 0.12 0.06 -0.20 -0.00 -0.24 -0.11 -0.03 0.11 17 1 -0.22 0.18 0.02 -0.03 -0.20 -0.15 -0.00 0.15 -0.00 18 1 -0.21 0.11 -0.22 0.02 0.04 0.16 -0.01 0.07 0.08 19 1 -0.09 -0.02 -0.16 -0.17 0.19 0.08 -0.05 0.14 0.04 20 1 0.02 0.05 -0.08 0.02 0.04 0.05 0.04 0.06 -0.04 21 1 0.10 0.05 -0.09 -0.06 0.07 0.04 -0.01 0.01 -0.01 22 1 0.08 -0.23 0.19 -0.01 -0.12 0.07 0.02 -0.16 -0.06 23 1 -0.23 -0.15 0.17 -0.10 -0.19 0.01 -0.04 0.01 0.02 24 1 -0.14 -0.17 0.18 -0.18 -0.08 -0.05 -0.12 -0.12 0.10 25 7 0.03 0.07 0.07 0.09 -0.03 -0.07 0.06 -0.12 0.03 26 7 -0.14 -0.01 -0.05 0.06 -0.09 0.01 0.11 -0.05 -0.05 27 1 0.12 0.12 0.04 0.04 -0.00 0.04 0.03 0.06 -0.10 28 1 0.13 0.11 0.12 0.04 -0.01 -0.02 0.16 -0.02 0.06 29 1 0.06 0.08 0.08 0.15 -0.01 0.00 -0.04 -0.09 -0.01 13 14 15 A A A Frequencies -- 212.3298 249.3345 283.0586 Red. masses -- 4.0836 1.1207 4.2500 Frc consts -- 0.1085 0.0410 0.2006 IR Inten -- 12.9439 0.0368 21.6902 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 0.03 0.02 -0.01 0.00 -0.00 0.14 -0.15 -0.07 2 6 0.21 0.07 0.09 0.00 0.00 -0.00 0.18 0.01 0.03 3 6 -0.06 0.06 -0.02 0.00 0.01 0.01 -0.03 0.02 -0.02 4 6 -0.09 -0.08 0.04 -0.00 -0.04 -0.07 -0.04 -0.05 0.04 5 6 -0.04 -0.12 0.05 0.00 0.02 0.04 -0.02 -0.04 0.06 6 6 -0.00 -0.01 0.05 0.00 0.02 0.03 -0.00 -0.01 -0.06 7 6 -0.10 0.08 -0.01 -0.00 -0.00 -0.01 -0.03 -0.02 -0.16 8 6 -0.06 0.12 -0.21 -0.00 -0.00 -0.00 0.00 0.13 0.13 9 6 -0.04 -0.01 -0.08 -0.00 -0.01 0.00 0.02 0.12 0.13 10 6 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.06 -0.01 11 8 0.04 -0.02 0.07 0.00 0.00 0.00 -0.15 -0.05 -0.09 12 1 -0.06 -0.10 0.09 -0.01 -0.01 0.01 0.14 0.17 0.09 13 1 -0.08 0.21 -0.40 -0.00 -0.00 -0.01 0.09 0.10 0.24 14 1 -0.08 0.04 0.08 0.00 0.01 -0.03 -0.24 0.07 -0.43 15 1 -0.25 0.15 0.04 -0.01 -0.03 -0.01 0.14 -0.32 -0.24 16 1 0.08 -0.00 0.07 -0.00 0.01 0.04 -0.01 -0.02 -0.02 17 1 0.04 0.05 0.04 0.01 0.04 0.03 0.08 0.05 -0.07 18 1 -0.08 -0.10 0.00 -0.01 -0.03 0.14 -0.00 -0.07 0.12 19 1 -0.03 -0.16 0.04 0.02 0.14 0.04 -0.09 0.02 0.08 20 1 -0.15 -0.10 0.05 -0.04 -0.00 -0.17 -0.06 -0.05 0.03 21 1 -0.14 -0.09 0.05 0.02 -0.15 -0.09 -0.08 -0.07 0.05 22 1 -0.16 0.11 -0.07 0.04 0.29 0.50 -0.09 0.06 -0.03 23 1 0.00 0.11 -0.04 -0.19 -0.48 0.03 0.02 0.02 -0.03 24 1 0.01 0.07 -0.02 0.17 0.26 -0.42 0.01 0.04 -0.04 25 7 0.20 -0.02 0.02 0.00 -0.00 0.00 0.04 0.10 0.07 26 7 0.02 -0.12 -0.06 0.00 -0.00 -0.00 -0.11 0.03 -0.01 27 1 0.17 0.08 0.17 0.00 0.00 -0.00 0.19 0.09 -0.05 28 1 0.20 0.04 0.04 0.01 0.00 0.00 0.15 0.08 0.15 29 1 0.29 0.11 0.10 -0.00 -0.00 -0.00 0.02 -0.04 0.03 16 17 18 A A A Frequencies -- 295.4634 298.1806 339.5043 Red. masses -- 2.0843 1.9286 3.1284 Frc consts -- 0.1072 0.1010 0.2125 IR Inten -- 19.5641 16.9089 14.9258 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.03 -0.04 -0.07 -0.02 0.01 -0.02 0.03 0.02 2 6 0.07 0.02 0.04 0.07 0.03 -0.00 -0.06 0.05 -0.08 3 6 0.11 0.02 -0.02 0.09 0.01 -0.01 0.07 0.07 -0.05 4 6 0.09 0.01 -0.01 0.08 0.01 -0.01 -0.00 -0.15 0.09 5 6 0.04 0.02 -0.02 0.03 0.03 -0.02 -0.08 -0.09 0.06 6 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.13 -0.09 7 6 -0.02 0.01 0.04 -0.02 -0.00 0.02 -0.02 0.13 -0.09 8 6 -0.07 -0.07 0.07 -0.05 -0.05 0.07 -0.06 -0.04 0.10 9 6 -0.07 -0.02 -0.01 -0.06 -0.01 0.01 0.02 -0.07 0.01 10 6 -0.08 -0.01 -0.01 -0.06 -0.01 -0.01 0.04 -0.03 0.03 11 8 -0.07 -0.01 0.00 -0.06 0.03 -0.07 0.14 0.01 0.01 12 1 -0.06 0.04 -0.12 -0.05 0.03 -0.05 0.09 0.03 -0.15 13 1 -0.12 -0.13 0.18 -0.07 -0.09 0.14 -0.17 -0.16 0.26 14 1 0.00 0.00 0.07 -0.01 -0.00 0.03 0.01 0.16 -0.16 15 1 -0.01 0.05 0.04 0.00 0.00 0.02 0.10 0.08 -0.13 16 1 -0.00 0.02 -0.03 -0.01 0.01 -0.02 0.03 0.14 -0.11 17 1 -0.02 -0.02 -0.00 -0.02 -0.02 -0.00 0.04 0.12 -0.11 18 1 0.03 0.02 -0.03 0.03 0.03 -0.02 -0.19 -0.12 0.09 19 1 0.03 0.01 -0.02 0.03 0.02 -0.02 -0.21 -0.10 0.09 20 1 0.11 0.01 -0.01 0.09 0.02 -0.01 -0.04 -0.16 0.09 21 1 0.11 0.02 -0.01 0.09 0.02 -0.02 -0.05 -0.15 0.10 22 1 0.08 0.04 -0.04 0.07 0.02 -0.02 -0.16 0.22 -0.12 23 1 0.14 0.04 -0.02 0.10 0.02 -0.02 0.23 0.14 -0.09 24 1 0.13 0.02 -0.02 0.10 0.01 -0.01 0.22 0.13 -0.09 25 7 0.08 0.03 -0.06 0.04 -0.05 0.11 -0.05 -0.07 0.05 26 7 0.00 -0.06 0.02 0.01 -0.00 -0.06 0.04 0.02 -0.02 27 1 0.12 0.23 -0.28 -0.02 -0.14 0.35 -0.03 0.07 -0.17 28 1 0.20 0.22 0.52 -0.05 -0.19 -0.51 0.10 0.02 -0.04 29 1 -0.17 -0.46 0.05 0.30 0.55 -0.02 -0.16 0.02 -0.09 19 20 21 A A A Frequencies -- 360.0808 415.0890 446.6677 Red. masses -- 2.7818 4.8465 3.5401 Frc consts -- 0.2125 0.4920 0.4161 IR Inten -- 3.6488 81.2447 36.3523 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.04 0.07 -0.01 0.05 0.02 -0.06 0.03 -0.01 2 6 0.06 0.11 -0.21 -0.08 -0.29 -0.17 0.04 0.02 0.03 3 6 -0.04 -0.02 0.02 0.00 0.01 -0.00 -0.16 -0.01 0.02 4 6 -0.01 0.04 -0.03 -0.01 -0.03 0.02 -0.11 -0.03 0.02 5 6 0.03 0.02 -0.01 -0.02 -0.01 0.01 0.07 -0.08 0.04 6 6 0.02 -0.04 0.03 -0.01 0.03 -0.01 0.17 0.10 -0.05 7 6 0.01 -0.02 0.03 0.03 0.01 0.01 0.20 0.12 -0.02 8 6 0.02 0.02 -0.05 0.02 -0.05 -0.02 0.10 -0.14 0.01 9 6 0.01 0.04 -0.05 -0.01 -0.02 -0.01 -0.00 -0.04 0.01 10 6 -0.01 -0.01 0.03 0.01 0.06 0.03 -0.07 0.01 0.02 11 8 -0.04 -0.02 0.04 -0.00 0.05 0.03 -0.15 0.02 -0.05 12 1 -0.00 0.04 -0.06 -0.06 -0.02 -0.02 -0.10 0.01 -0.14 13 1 0.03 0.02 -0.03 0.01 -0.05 -0.03 0.06 -0.21 0.13 14 1 0.01 -0.04 0.08 0.10 0.00 0.05 0.41 0.09 0.10 15 1 -0.05 0.02 0.05 0.02 0.08 0.01 0.21 0.29 -0.01 16 1 0.01 -0.04 0.02 -0.00 0.03 -0.01 0.26 0.13 -0.08 17 1 0.01 -0.05 0.03 -0.01 0.02 -0.01 0.25 0.08 -0.07 18 1 0.06 0.03 -0.03 -0.05 -0.01 0.00 0.04 -0.07 0.01 19 1 0.07 0.02 -0.02 -0.04 -0.02 0.01 0.07 -0.08 0.04 20 1 -0.01 0.04 -0.02 -0.01 -0.03 0.01 -0.18 -0.05 0.04 21 1 -0.00 0.04 -0.03 -0.01 -0.03 0.02 -0.18 -0.05 0.04 22 1 0.04 -0.07 0.04 -0.03 0.03 -0.01 -0.11 -0.05 0.04 23 1 -0.09 -0.04 0.03 0.03 0.02 -0.01 -0.20 -0.03 0.03 24 1 -0.09 -0.04 0.03 0.03 0.02 -0.01 -0.20 -0.03 0.03 25 7 -0.03 -0.10 0.20 0.28 0.21 0.17 0.00 -0.01 -0.01 26 7 0.01 0.04 -0.07 -0.16 -0.03 -0.05 0.01 -0.01 0.00 27 1 0.13 0.27 -0.50 0.05 -0.46 -0.25 0.01 0.05 0.06 28 1 0.45 0.13 0.05 -0.37 -0.17 -0.12 0.04 0.02 0.02 29 1 -0.41 -0.03 -0.23 -0.35 -0.17 -0.19 0.07 0.03 0.03 22 23 24 A A A Frequencies -- 454.5726 543.0057 723.8606 Red. masses -- 3.5460 4.4257 3.0026 Frc consts -- 0.4317 0.7688 0.9269 IR Inten -- 17.5454 8.7152 16.5341 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 0.04 -0.03 0.29 -0.05 0.01 0.00 0.02 -0.10 2 6 -0.06 -0.03 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.01 3 6 -0.11 -0.03 0.02 -0.03 -0.01 0.01 0.01 -0.00 0.00 4 6 -0.04 0.10 -0.05 0.00 0.06 -0.04 -0.00 -0.00 0.01 5 6 0.15 -0.03 0.01 0.11 -0.03 0.01 -0.04 0.02 -0.00 6 6 0.15 -0.07 0.01 0.07 -0.03 0.01 -0.03 -0.04 0.02 7 6 -0.07 0.07 -0.06 -0.16 0.09 -0.05 0.02 -0.03 -0.03 8 6 -0.10 0.12 0.13 -0.20 -0.12 -0.04 0.07 0.06 -0.12 9 6 0.01 0.01 0.05 -0.12 -0.14 -0.05 -0.02 0.06 0.04 10 6 -0.02 -0.09 -0.02 0.05 0.07 0.11 -0.09 -0.17 0.28 11 8 0.17 -0.05 -0.02 -0.02 0.12 0.03 0.06 0.05 -0.08 12 1 0.23 0.10 -0.04 -0.26 -0.03 -0.31 0.10 0.34 -0.46 13 1 -0.18 0.03 0.26 -0.43 -0.27 0.13 0.11 -0.17 0.37 14 1 -0.28 0.11 -0.20 -0.12 0.06 0.03 0.10 -0.16 0.28 15 1 -0.01 -0.15 -0.10 -0.27 0.14 -0.02 -0.20 0.29 0.07 16 1 0.23 -0.04 -0.04 0.16 0.01 -0.03 -0.08 -0.12 0.16 17 1 0.23 -0.05 -0.01 0.17 0.00 -0.01 -0.06 0.09 0.04 18 1 0.27 -0.01 -0.00 0.17 -0.01 -0.02 -0.02 0.02 -0.01 19 1 0.24 0.02 -0.01 0.18 -0.02 -0.01 -0.05 0.01 -0.00 20 1 -0.07 0.08 -0.02 -0.02 0.05 -0.02 0.01 0.02 -0.03 21 1 -0.07 0.08 -0.04 -0.02 0.04 -0.03 0.02 -0.03 -0.00 22 1 0.08 -0.16 0.08 0.09 -0.08 0.04 -0.02 0.01 -0.01 23 1 -0.23 -0.08 0.06 -0.11 -0.04 0.03 0.05 -0.00 -0.01 24 1 -0.24 -0.08 0.07 -0.11 -0.04 0.03 0.02 0.01 -0.02 25 7 0.04 0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 -0.01 26 7 0.00 -0.02 -0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 27 1 -0.04 -0.07 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 28 1 -0.09 -0.03 -0.03 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 29 1 -0.05 -0.01 -0.02 0.04 -0.01 0.01 0.02 0.02 0.01 25 26 27 A A A Frequencies -- 730.8012 739.7125 769.6191 Red. masses -- 3.9802 1.1393 1.2364 Frc consts -- 1.2524 0.3673 0.4315 IR Inten -- 91.9062 14.2031 15.5414 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.21 0.08 -0.00 0.03 0.02 -0.00 0.03 0.03 2 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 4 6 0.00 0.01 -0.00 -0.00 -0.02 -0.04 0.01 0.04 0.05 5 6 -0.02 0.01 0.01 -0.00 -0.03 -0.04 0.01 -0.01 0.00 6 6 -0.03 -0.03 0.05 -0.01 -0.02 -0.03 -0.01 -0.03 -0.06 7 6 -0.05 0.04 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 8 6 0.02 0.06 -0.03 -0.00 0.01 0.01 -0.01 0.00 0.03 9 6 0.21 -0.17 -0.05 0.03 -0.03 -0.01 0.03 -0.02 0.01 10 6 0.14 -0.07 0.12 0.03 -0.00 0.00 0.04 0.01 -0.03 11 8 -0.19 -0.05 -0.11 -0.03 -0.01 -0.01 -0.03 -0.02 -0.01 12 1 0.33 -0.08 -0.17 0.05 -0.02 -0.01 0.06 -0.02 0.03 13 1 -0.25 -0.05 0.02 -0.04 0.00 -0.00 -0.00 0.01 0.01 14 1 -0.21 0.16 -0.28 -0.05 -0.04 0.08 -0.06 -0.15 0.24 15 1 -0.09 -0.33 -0.01 0.01 0.10 -0.01 0.03 0.30 -0.02 16 1 -0.11 0.09 -0.25 0.15 -0.12 0.26 0.08 -0.20 0.33 17 1 0.01 -0.35 0.01 -0.13 0.28 0.04 -0.04 0.40 -0.00 18 1 -0.08 0.07 -0.15 0.13 -0.20 0.39 0.16 0.04 -0.04 19 1 0.08 -0.17 -0.03 -0.09 0.44 0.03 -0.14 -0.05 0.04 20 1 0.01 0.05 -0.08 0.07 -0.17 0.33 -0.15 0.17 -0.30 21 1 0.01 -0.06 -0.01 -0.05 0.38 0.02 0.13 -0.35 -0.02 22 1 0.02 -0.01 0.00 0.01 0.02 0.04 0.01 -0.06 -0.09 23 1 0.02 -0.02 -0.00 -0.12 0.10 0.04 0.21 -0.14 -0.06 24 1 0.00 0.00 -0.01 0.13 -0.02 0.09 -0.23 0.03 -0.12 25 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 1 0.08 -0.05 -0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 28 1 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 28 29 30 A A A Frequencies -- 848.2431 884.3567 904.7036 Red. masses -- 1.4325 2.0494 1.9265 Frc consts -- 0.6073 0.9444 0.9290 IR Inten -- 17.9684 8.2830 1.9032 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.02 0.04 -0.01 -0.03 0.03 -0.01 -0.01 -0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.01 -0.02 -0.03 0.01 0.01 0.03 0.14 0.06 -0.03 4 6 -0.00 -0.01 -0.04 -0.00 0.00 0.01 -0.03 0.12 -0.07 5 6 0.00 0.03 0.07 -0.03 -0.01 -0.05 -0.05 -0.15 0.08 6 6 -0.01 -0.00 0.01 -0.00 -0.03 0.05 -0.07 0.01 0.01 7 6 -0.04 -0.02 -0.08 0.02 0.03 0.01 0.00 0.04 -0.02 8 6 0.01 0.00 -0.00 0.05 0.05 -0.11 0.04 -0.02 -0.00 9 6 -0.00 -0.01 0.07 -0.03 -0.08 0.17 0.01 0.02 0.00 10 6 0.05 0.03 -0.08 0.02 0.08 -0.14 -0.01 -0.00 0.00 11 8 -0.01 -0.04 -0.00 -0.00 -0.01 0.03 0.00 0.00 0.00 12 1 0.08 0.11 -0.11 0.11 0.31 -0.53 -0.01 -0.00 0.03 13 1 0.09 -0.06 0.17 -0.04 -0.21 0.36 0.08 -0.01 -0.01 14 1 0.04 -0.17 0.27 0.07 0.09 -0.10 0.09 0.07 -0.05 15 1 -0.12 0.36 -0.02 -0.18 -0.11 0.05 0.02 0.03 -0.02 16 1 -0.23 -0.05 0.04 0.06 0.03 -0.07 -0.00 0.04 -0.03 17 1 0.23 0.04 -0.05 -0.14 -0.17 0.07 -0.03 -0.04 0.00 18 1 -0.16 0.13 -0.21 0.02 -0.09 0.14 -0.11 -0.18 0.13 19 1 0.15 -0.28 0.00 -0.05 0.20 -0.03 -0.11 -0.10 0.09 20 1 0.23 -0.03 0.09 -0.14 -0.01 -0.01 -0.26 0.06 -0.01 21 1 -0.23 0.12 0.03 0.18 -0.00 -0.04 -0.17 0.07 -0.03 22 1 0.05 0.05 0.13 -0.04 -0.03 -0.09 0.67 -0.31 0.11 23 1 -0.28 0.13 0.06 0.21 -0.08 -0.04 -0.16 -0.16 0.04 24 1 0.27 -0.04 0.13 -0.15 0.03 -0.09 -0.25 -0.09 0.10 25 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 26 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 28 1 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 0.00 29 1 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 951.6648 991.9270 1016.0204 Red. masses -- 2.2942 1.7852 2.9677 Frc consts -- 1.2242 1.0349 1.8050 IR Inten -- 70.6063 13.3805 1.2134 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.09 -0.06 -0.03 -0.06 -0.04 -0.02 -0.03 -0.02 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.02 -0.03 -0.04 -0.00 0.01 0.05 -0.12 0.09 -0.04 4 6 -0.02 0.02 0.01 -0.00 -0.01 -0.04 0.15 -0.06 0.02 5 6 -0.04 0.03 0.04 -0.00 -0.00 -0.01 0.15 -0.06 0.02 6 6 -0.01 -0.09 -0.03 -0.02 -0.02 0.07 -0.07 0.19 -0.10 7 6 0.07 0.05 0.03 -0.05 0.02 -0.10 -0.09 -0.14 0.08 8 6 0.01 0.06 -0.00 0.03 -0.01 0.05 0.02 0.02 -0.01 9 6 0.11 -0.13 -0.02 0.12 -0.05 -0.04 0.06 -0.06 0.03 10 6 -0.10 0.04 -0.01 -0.06 0.02 0.00 -0.03 0.01 0.00 11 8 -0.01 0.13 0.07 -0.01 0.09 0.05 -0.01 0.05 0.02 12 1 0.24 -0.03 -0.17 0.26 -0.16 0.23 0.29 0.19 -0.35 13 1 -0.26 0.01 -0.06 0.05 -0.02 0.06 0.12 0.15 -0.22 14 1 -0.17 0.07 -0.09 -0.01 -0.08 0.14 -0.16 -0.14 0.07 15 1 0.27 -0.11 -0.04 -0.09 0.27 -0.06 -0.07 -0.13 0.07 16 1 0.07 -0.19 0.20 -0.26 -0.00 -0.05 -0.15 0.17 -0.08 17 1 -0.12 0.15 0.02 0.24 -0.11 -0.01 -0.11 0.15 -0.09 18 1 0.14 0.14 -0.15 -0.23 -0.08 0.08 -0.01 -0.10 0.05 19 1 -0.21 -0.19 0.06 0.34 0.12 -0.08 0.04 -0.09 0.05 20 1 0.22 0.11 -0.10 -0.16 -0.11 0.12 0.01 -0.11 0.07 21 1 -0.25 -0.10 0.06 0.27 0.19 -0.08 0.04 -0.09 0.05 22 1 0.04 0.06 0.12 -0.10 -0.02 -0.13 0.14 -0.09 0.03 23 1 -0.21 0.11 0.04 0.27 -0.09 -0.04 -0.33 -0.03 0.01 24 1 0.28 -0.04 0.10 -0.18 0.05 -0.11 -0.35 -0.00 0.05 25 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.10 0.08 0.02 -0.07 0.05 0.01 -0.03 0.02 0.01 28 1 0.03 -0.00 0.02 0.02 -0.00 0.01 0.01 -0.00 0.01 29 1 0.04 0.01 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 34 35 36 A A A Frequencies -- 1029.5609 1041.8572 1062.7230 Red. masses -- 1.3871 2.0037 1.9373 Frc consts -- 0.8663 1.2814 1.2891 IR Inten -- 13.0287 12.0069 8.7114 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.02 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.06 0.00 -0.02 0.06 0.01 -0.00 -0.08 0.07 -0.01 4 6 0.07 0.01 0.02 -0.07 -0.02 0.01 0.13 -0.02 -0.03 5 6 0.05 -0.04 0.01 -0.05 0.06 -0.02 -0.04 -0.02 0.04 6 6 -0.08 -0.01 0.00 0.15 0.09 -0.07 -0.01 -0.05 0.01 7 6 -0.05 0.05 -0.01 -0.03 -0.14 0.07 0.15 -0.01 0.00 8 6 0.07 -0.02 -0.05 -0.02 0.07 -0.06 -0.09 0.10 -0.03 9 6 0.03 0.03 -0.01 0.02 -0.02 -0.02 -0.05 -0.02 -0.02 10 6 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 11 8 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.02 -0.01 12 1 -0.07 -0.24 0.47 0.05 -0.21 0.34 -0.16 -0.11 0.12 13 1 0.05 -0.31 0.52 -0.16 -0.26 0.52 -0.40 -0.12 0.23 14 1 0.09 0.12 -0.10 -0.15 -0.17 0.10 0.02 -0.04 0.02 15 1 -0.22 0.01 0.03 -0.14 -0.13 0.10 0.41 0.04 -0.07 16 1 0.06 0.02 -0.01 0.14 0.08 -0.05 -0.29 -0.15 0.13 17 1 -0.26 -0.04 0.05 0.21 0.11 -0.08 0.08 0.01 -0.00 18 1 0.24 -0.01 0.00 -0.21 0.03 -0.01 -0.33 -0.08 0.05 19 1 -0.08 -0.04 0.04 -0.14 0.04 -0.01 0.02 -0.09 0.02 20 1 0.19 0.07 -0.08 -0.20 -0.05 0.05 0.09 -0.07 0.06 21 1 0.01 -0.09 0.02 -0.16 -0.02 0.03 0.24 0.09 -0.04 22 1 -0.07 0.05 0.04 0.18 -0.08 0.02 0.06 -0.06 -0.03 23 1 -0.16 0.07 0.01 0.02 -0.06 0.01 -0.13 -0.04 -0.01 24 1 0.03 -0.00 0.03 -0.02 -0.03 0.03 -0.30 0.03 -0.01 25 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 28 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 37 38 39 A A A Frequencies -- 1072.3488 1132.2528 1134.1560 Red. masses -- 2.1271 1.1754 1.1794 Frc consts -- 1.4412 0.8878 0.8938 IR Inten -- 3.5290 257.6226 29.6120 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.06 -0.03 -0.07 -0.04 -0.06 0.07 3 6 0.08 -0.02 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.14 -0.07 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 5 6 0.19 0.04 -0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.00 6 6 -0.14 0.03 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 7 6 0.07 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 8 6 -0.03 0.05 -0.03 0.00 -0.01 -0.00 0.00 -0.00 0.00 9 6 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 11 8 0.00 -0.01 -0.00 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 12 1 -0.05 -0.05 0.06 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 -0.18 -0.07 0.14 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 14 1 0.05 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 15 1 0.24 0.04 -0.04 -0.01 -0.00 -0.00 -0.01 0.00 0.00 16 1 -0.38 -0.05 0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.00 17 1 -0.23 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.25 0.08 -0.08 -0.01 0.01 -0.00 -0.00 0.00 -0.00 19 1 0.40 0.07 -0.08 -0.01 0.01 -0.00 -0.01 0.00 -0.00 20 1 -0.37 -0.15 0.13 -0.01 -0.02 0.01 -0.01 -0.01 0.00 21 1 -0.31 -0.09 0.08 -0.01 -0.01 0.01 -0.01 -0.01 0.01 22 1 0.11 -0.06 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 23 1 0.11 -0.07 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 24 1 0.04 -0.03 0.02 -0.02 -0.00 0.01 -0.01 -0.00 0.00 25 7 -0.00 -0.00 -0.00 0.02 0.02 0.04 0.02 0.04 -0.05 26 7 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 27 1 0.00 -0.00 -0.00 -0.48 0.26 0.13 -0.11 0.21 -0.18 28 1 -0.00 0.00 -0.00 0.33 -0.00 0.22 0.67 -0.40 -0.11 29 1 -0.00 -0.00 0.00 0.70 -0.17 -0.03 -0.30 0.43 0.04 40 41 42 A A A Frequencies -- 1136.6452 1158.2548 1234.7241 Red. masses -- 2.0741 1.7649 1.5610 Frc consts -- 1.5788 1.3950 1.4021 IR Inten -- 1.5596 1.7745 1.6306 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 2 6 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.09 0.07 -0.00 -0.04 -0.01 -0.01 -0.05 -0.07 4 6 -0.04 0.13 -0.10 -0.01 0.06 0.01 0.01 0.08 0.11 5 6 0.01 -0.13 0.10 0.00 -0.07 -0.02 0.00 -0.06 -0.09 6 6 -0.06 0.07 -0.07 -0.02 0.05 0.04 0.01 0.05 0.07 7 6 -0.02 -0.04 0.09 0.08 -0.10 -0.06 0.00 -0.02 -0.03 8 6 0.03 0.02 -0.05 -0.15 0.08 0.02 0.04 0.01 0.01 9 6 -0.01 -0.00 0.01 -0.01 -0.04 -0.03 0.03 0.00 0.01 10 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 11 8 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 12 1 -0.11 0.00 -0.04 0.48 0.01 0.10 -0.34 -0.03 -0.08 13 1 -0.08 -0.09 0.10 0.04 0.13 0.03 -0.23 -0.03 -0.04 14 1 -0.16 -0.00 -0.04 0.62 -0.08 0.07 -0.30 -0.14 0.13 15 1 0.30 -0.08 -0.01 -0.11 0.11 0.02 0.13 0.11 -0.05 16 1 0.00 0.04 0.02 0.10 0.16 -0.14 -0.27 0.07 -0.08 17 1 0.17 0.21 -0.12 -0.12 -0.16 0.04 0.15 -0.13 0.01 18 1 0.03 -0.08 0.01 0.17 -0.08 0.08 -0.05 -0.20 0.19 19 1 0.23 -0.13 0.05 -0.12 0.04 0.03 0.00 0.23 -0.06 20 1 0.14 0.14 -0.06 0.07 0.13 -0.11 -0.16 0.17 -0.17 21 1 0.19 0.24 -0.15 0.01 -0.05 -0.01 0.13 -0.24 0.04 22 1 -0.37 0.14 -0.09 -0.10 0.07 0.02 -0.01 0.09 0.14 23 1 0.36 0.08 -0.03 0.01 0.08 0.00 -0.23 0.16 0.01 24 1 0.26 0.07 -0.13 0.17 -0.00 0.00 0.27 -0.08 0.10 25 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.06 0.04 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 28 1 0.08 -0.02 0.02 0.05 -0.02 0.01 -0.01 0.00 0.00 29 1 0.06 0.01 -0.00 0.05 -0.01 -0.00 -0.00 0.01 -0.00 43 44 45 A A A Frequencies -- 1263.3033 1287.0959 1308.9400 Red. masses -- 1.3092 1.3454 1.1432 Frc consts -- 1.2311 1.3131 1.1540 IR Inten -- 13.7419 2.3552 333.2543 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.01 0.01 0.03 0.02 0.02 -0.02 -0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 3 6 0.00 0.02 -0.05 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 4 6 -0.01 -0.03 0.07 0.02 0.06 0.03 0.00 0.00 0.00 5 6 -0.06 0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 6 6 -0.05 -0.03 0.01 0.04 -0.03 -0.06 -0.00 -0.01 -0.00 7 6 -0.06 0.00 0.06 0.02 0.06 0.04 0.00 0.00 0.00 8 6 -0.01 -0.01 -0.05 -0.02 -0.05 -0.02 -0.00 0.02 0.01 9 6 -0.03 -0.01 -0.01 -0.05 0.01 -0.01 -0.01 -0.02 -0.01 10 6 -0.02 -0.00 -0.00 -0.03 -0.00 -0.01 0.03 -0.04 -0.02 11 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.04 0.02 12 1 0.27 0.03 0.05 0.48 0.05 0.14 -0.13 -0.03 -0.05 13 1 0.26 -0.01 0.10 0.21 -0.01 0.02 0.16 0.04 0.06 14 1 0.15 0.11 -0.12 -0.07 0.10 -0.08 -0.00 0.01 -0.01 15 1 0.44 0.05 -0.08 -0.17 -0.17 0.07 -0.00 -0.00 0.00 16 1 0.23 0.04 -0.03 -0.32 -0.19 0.17 0.01 -0.01 0.01 17 1 0.43 0.12 -0.10 -0.08 0.10 -0.01 -0.01 0.01 0.00 18 1 0.14 0.05 -0.02 -0.42 -0.11 0.09 -0.03 -0.00 -0.00 19 1 0.35 0.16 -0.11 -0.00 -0.03 0.01 0.02 -0.00 -0.00 20 1 0.01 0.03 -0.05 -0.34 0.01 -0.00 -0.03 -0.00 0.00 21 1 0.21 -0.07 0.00 0.11 -0.05 -0.01 0.03 -0.00 -0.00 22 1 0.12 -0.01 0.07 -0.08 0.08 0.07 -0.00 0.00 0.01 23 1 -0.17 0.01 0.00 -0.08 0.12 0.00 -0.01 0.01 0.00 24 1 0.01 -0.05 0.09 0.17 -0.03 0.03 0.01 -0.00 0.01 25 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 26 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.01 27 1 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.47 -0.38 -0.12 28 1 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.39 -0.26 -0.24 29 1 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.34 -0.41 0.03 46 47 48 A A A Frequencies -- 1315.4602 1326.1874 1343.4851 Red. masses -- 1.2419 1.2699 1.1014 Frc consts -- 1.2661 1.3159 1.1712 IR Inten -- 2.6744 2.1113 3.2476 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.01 0.05 -0.00 -0.02 -0.01 0.00 0.01 0.01 4 6 0.02 0.01 -0.03 0.02 0.02 -0.00 -0.00 -0.01 -0.02 5 6 0.03 -0.01 -0.05 0.03 0.03 0.02 -0.00 -0.03 -0.04 6 6 0.03 0.02 0.07 0.01 -0.02 -0.01 -0.01 0.00 0.01 7 6 -0.03 0.02 -0.00 -0.02 -0.00 -0.00 0.01 0.03 0.04 8 6 0.00 -0.02 -0.03 -0.03 0.08 0.03 -0.01 0.03 0.02 9 6 -0.05 -0.02 -0.02 0.01 -0.09 -0.05 0.00 -0.03 -0.02 10 6 -0.03 0.00 -0.00 0.02 0.01 0.01 0.01 0.00 0.00 11 8 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 12 1 0.25 0.01 0.05 -0.42 -0.13 -0.17 -0.16 -0.04 -0.06 13 1 0.28 -0.01 0.10 0.61 0.16 0.23 0.23 0.07 0.08 14 1 -0.33 -0.06 0.07 0.07 0.02 -0.02 0.16 0.12 -0.09 15 1 0.47 0.14 -0.13 0.14 0.07 -0.04 -0.21 -0.14 0.09 16 1 -0.13 0.06 -0.06 0.17 0.01 -0.01 -0.49 -0.12 0.09 17 1 -0.04 -0.16 0.07 -0.21 -0.03 0.05 0.52 0.13 -0.12 18 1 0.00 -0.07 0.07 -0.24 -0.01 0.01 0.32 0.01 -0.01 19 1 -0.32 0.01 0.04 0.01 -0.06 0.02 -0.31 0.00 0.04 20 1 0.20 0.03 -0.02 -0.23 -0.04 0.04 0.06 -0.01 0.01 21 1 -0.42 -0.07 0.07 0.03 -0.00 -0.00 -0.05 0.02 -0.00 22 1 -0.07 -0.01 -0.07 -0.05 0.04 0.02 -0.00 -0.02 -0.03 23 1 0.13 -0.05 0.00 -0.03 0.05 0.00 0.02 -0.03 0.00 24 1 -0.09 0.05 -0.08 0.06 -0.01 -0.00 -0.02 0.01 -0.02 25 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 26 7 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 27 1 0.03 -0.02 -0.01 -0.13 0.10 0.03 -0.03 0.02 0.01 28 1 0.01 -0.02 -0.02 -0.09 0.08 0.09 -0.02 0.02 0.03 29 1 0.01 -0.03 0.00 -0.06 0.13 -0.01 -0.01 0.04 -0.00 49 50 51 A A A Frequencies -- 1344.5596 1352.0083 1396.9140 Red. masses -- 1.1135 1.3548 1.5298 Frc consts -- 1.1861 1.4591 1.7588 IR Inten -- 1.2732 4.3135 17.4144 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.02 0.02 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 3 6 0.00 0.03 0.03 -0.00 -0.03 0.03 -0.00 -0.03 0.02 4 6 -0.02 0.01 0.04 0.07 0.04 -0.01 0.10 0.02 -0.02 5 6 -0.02 -0.03 -0.03 0.04 0.03 -0.04 -0.02 0.01 -0.00 6 6 -0.00 -0.01 -0.04 -0.02 -0.05 0.00 -0.12 -0.02 0.02 7 6 0.03 0.01 0.01 -0.09 -0.03 0.02 0.11 0.01 -0.02 8 6 -0.01 0.01 0.02 0.02 -0.00 -0.01 -0.01 0.01 0.01 9 6 0.00 -0.02 -0.01 0.04 0.04 0.03 -0.01 -0.02 -0.01 10 6 0.01 0.00 0.00 0.03 -0.01 0.01 -0.06 0.02 -0.01 11 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.01 12 1 -0.07 -0.02 -0.02 -0.08 0.04 -0.01 0.01 -0.03 0.01 13 1 0.10 0.04 0.03 -0.30 -0.06 -0.10 0.05 0.02 0.03 14 1 0.02 0.02 -0.02 0.51 0.16 -0.17 -0.35 -0.14 0.16 15 1 -0.22 -0.10 0.06 0.17 0.08 -0.04 -0.29 -0.14 0.07 16 1 -0.02 -0.06 0.05 0.10 -0.03 0.01 0.41 0.14 -0.12 17 1 -0.01 0.08 -0.03 0.21 0.08 -0.05 0.36 0.12 -0.09 18 1 -0.30 -0.15 0.12 -0.34 -0.10 0.09 0.08 0.03 -0.01 19 1 0.45 0.20 -0.13 -0.14 -0.01 0.01 0.08 0.01 -0.03 20 1 0.51 0.19 -0.16 -0.21 -0.03 0.03 -0.34 -0.09 0.07 21 1 -0.35 -0.16 0.10 -0.43 -0.13 0.10 -0.33 -0.09 0.07 22 1 0.04 -0.02 -0.01 -0.14 0.05 -0.03 -0.14 0.06 -0.02 23 1 0.09 -0.06 -0.00 0.04 0.06 0.02 -0.03 0.08 0.03 24 1 -0.10 0.02 -0.01 -0.02 0.02 -0.07 -0.04 0.02 -0.08 25 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.02 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 0.01 28 1 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.04 -0.08 29 1 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.03 -0.08 0.01 52 53 54 A A A Frequencies -- 1407.4534 1420.1386 1424.0314 Red. masses -- 1.9882 1.6169 1.0558 Frc consts -- 2.3205 1.9213 1.2614 IR Inten -- 438.9803 0.1120 18.8663 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 -0.05 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.04 -0.03 -0.00 -0.00 -0.00 0.01 0.03 -0.05 3 6 0.00 -0.01 0.00 0.03 0.02 -0.01 0.00 0.00 -0.00 4 6 0.03 0.00 -0.01 -0.12 -0.02 0.02 -0.00 -0.00 0.00 5 6 -0.02 0.00 0.00 0.15 0.04 -0.03 0.00 0.00 -0.00 6 6 -0.02 -0.00 0.01 -0.10 -0.03 0.03 -0.00 -0.00 0.00 7 6 0.05 0.02 -0.00 0.03 0.01 -0.01 0.00 -0.00 0.00 8 6 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.07 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.20 -0.07 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 8 -0.04 0.09 0.04 -0.00 0.00 0.00 0.00 0.00 -0.01 12 1 0.17 0.06 0.07 0.01 0.00 0.01 -0.00 -0.00 0.00 13 1 0.04 -0.03 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 14 1 -0.22 -0.05 0.05 -0.09 -0.04 0.05 -0.00 -0.00 -0.00 15 1 0.00 -0.03 0.01 -0.06 -0.05 0.02 -0.00 0.00 0.00 16 1 0.09 0.03 -0.02 0.31 0.09 -0.09 0.00 0.00 -0.00 17 1 0.05 -0.01 -0.01 0.29 0.09 -0.06 0.00 0.00 -0.00 18 1 0.06 0.02 -0.02 -0.45 -0.12 0.10 -0.00 -0.00 0.00 19 1 0.04 0.02 -0.01 -0.44 -0.12 0.10 -0.00 -0.00 0.00 20 1 -0.10 -0.03 0.02 0.33 0.10 -0.07 0.00 0.00 -0.00 21 1 -0.09 -0.02 0.02 0.33 0.09 -0.08 0.00 0.00 -0.00 22 1 -0.04 0.02 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.00 23 1 -0.02 0.02 0.01 -0.05 -0.07 0.01 -0.00 -0.00 0.00 24 1 -0.02 0.00 -0.02 -0.05 -0.04 0.06 -0.00 -0.00 0.00 25 7 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 26 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 27 1 0.17 -0.19 -0.07 0.02 -0.01 -0.02 -0.15 -0.40 0.70 28 1 0.05 0.24 0.54 -0.00 0.01 0.03 0.35 0.04 0.21 29 1 0.20 0.56 -0.04 0.02 0.04 -0.00 -0.37 -0.12 -0.05 55 56 57 A A A Frequencies -- 1435.7804 1440.5822 1501.7825 Red. masses -- 1.2464 1.6400 1.0883 Frc consts -- 1.5139 2.0052 1.4462 IR Inten -- 0.9103 7.5471 1.3606 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.06 -0.05 -0.04 0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.02 0.03 0.02 0.00 -0.00 -0.00 3 6 -0.14 0.03 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 4 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.02 0.03 -0.02 7 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.04 -0.06 0.03 8 6 0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.01 9 6 0.00 -0.00 0.00 -0.04 0.02 0.00 -0.01 -0.01 -0.00 10 6 -0.01 0.00 -0.00 0.18 -0.03 0.02 -0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.03 0.05 0.02 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 0.10 0.04 0.04 0.02 0.00 -0.01 13 1 -0.00 -0.00 -0.00 0.06 -0.01 0.01 -0.00 0.02 -0.02 14 1 -0.01 -0.01 0.01 -0.10 -0.02 0.02 -0.23 0.18 -0.52 15 1 -0.01 -0.01 0.00 0.02 -0.02 -0.00 -0.16 0.56 0.12 16 1 0.06 0.02 -0.01 0.03 0.01 -0.00 0.12 -0.11 0.32 17 1 0.06 0.01 -0.01 0.02 -0.01 -0.00 0.10 -0.35 -0.07 18 1 -0.05 0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.06 19 1 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.03 0.07 0.02 20 1 -0.05 -0.02 0.02 -0.01 -0.00 0.00 -0.02 0.02 -0.05 21 1 -0.05 -0.03 0.02 -0.01 -0.00 0.00 -0.02 0.05 0.01 22 1 0.43 -0.33 0.16 0.03 -0.02 0.01 -0.02 0.01 -0.01 23 1 0.52 -0.10 -0.20 0.03 -0.01 -0.01 0.00 -0.03 -0.00 24 1 0.54 0.09 0.13 0.04 0.01 0.01 0.00 -0.01 0.03 25 7 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 26 7 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 27 1 0.03 -0.03 -0.01 -0.40 0.41 0.14 -0.01 0.01 0.00 28 1 0.01 0.01 0.03 -0.11 -0.19 -0.48 -0.00 -0.00 -0.00 29 1 0.02 0.03 -0.00 -0.23 -0.48 0.03 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 1507.0950 1515.5849 1523.0515 Red. masses -- 1.0688 1.0731 1.0412 Frc consts -- 1.4303 1.4522 1.4230 IR Inten -- 0.3553 1.1557 6.2086 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.03 -0.04 4 6 -0.02 0.04 -0.02 -0.03 0.02 -0.01 -0.00 -0.01 -0.02 5 6 0.02 -0.04 0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.01 -0.03 0.02 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 14 1 0.04 -0.03 0.09 -0.10 0.08 -0.22 -0.00 -0.00 0.00 15 1 0.03 -0.10 -0.02 -0.07 0.24 0.05 0.00 0.00 -0.00 16 1 0.05 -0.05 0.14 -0.08 0.10 -0.26 -0.01 0.00 0.00 17 1 0.04 -0.15 -0.03 -0.06 0.28 0.06 0.01 -0.00 -0.00 18 1 -0.14 0.16 -0.43 0.08 -0.09 0.26 0.03 0.01 -0.01 19 1 -0.11 0.46 0.09 0.06 -0.28 -0.06 -0.03 -0.01 0.00 20 1 0.14 -0.14 0.39 0.14 -0.10 0.29 0.03 -0.02 0.01 21 1 0.11 -0.42 -0.08 0.11 -0.31 -0.07 -0.03 0.02 -0.01 22 1 0.07 -0.05 0.02 0.17 -0.12 0.06 0.04 0.35 0.61 23 1 -0.02 0.17 0.02 -0.02 0.35 0.04 0.40 0.26 -0.12 24 1 -0.04 0.07 -0.16 -0.04 0.14 -0.32 -0.39 -0.21 0.21 25 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 1528.5323 1538.4527 1602.7776 Red. masses -- 1.0833 1.0930 7.7057 Frc consts -- 1.4913 1.5242 11.6629 IR Inten -- 0.0746 4.0820 320.6797 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.15 -0.16 -0.12 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.06 0.03 3 6 -0.01 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.00 0.00 4 6 -0.01 -0.03 0.02 0.01 -0.05 0.03 0.00 0.00 -0.00 5 6 0.00 0.03 -0.02 0.02 -0.04 0.02 -0.00 -0.00 0.00 6 6 -0.02 0.04 -0.02 0.01 -0.03 0.02 0.00 0.00 0.00 7 6 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.03 -0.01 0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.10 -0.03 -0.04 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.01 0.01 10 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.11 0.54 0.33 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.22 -0.11 12 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.25 0.03 0.07 13 1 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.10 -0.00 0.02 14 1 0.08 -0.06 0.19 -0.04 0.03 -0.10 -0.07 -0.00 -0.04 15 1 0.05 -0.20 -0.05 -0.02 0.11 0.02 0.01 0.04 0.01 16 1 0.12 -0.13 0.37 -0.08 0.09 -0.26 -0.00 0.01 -0.01 17 1 0.09 -0.40 -0.08 -0.06 0.27 0.06 -0.01 -0.00 0.00 18 1 0.05 -0.06 0.19 -0.11 0.11 -0.32 0.01 0.00 -0.00 19 1 0.04 -0.20 -0.04 -0.08 0.34 0.07 0.00 0.00 0.00 20 1 -0.01 0.06 -0.15 -0.09 0.13 -0.37 -0.00 0.00 0.00 21 1 0.00 0.16 0.03 -0.06 0.39 0.08 0.00 0.00 -0.00 22 1 0.20 -0.15 0.07 0.13 -0.11 0.05 -0.00 0.00 -0.00 23 1 -0.02 0.42 0.05 -0.02 0.31 0.04 -0.00 -0.00 0.00 24 1 -0.05 0.17 -0.39 -0.05 0.12 -0.28 -0.00 -0.00 0.00 25 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 26 7 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.24 -0.46 -0.21 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 0.00 -0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.13 -0.02 0.05 64 65 66 A A A Frequencies -- 1726.0463 2358.2484 2644.7340 Red. masses -- 6.2433 9.8850 1.1142 Frc consts -- 10.9590 32.3897 4.5918 IR Inten -- 70.5480 657.4843 1156.7680 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.00 0.01 0.00 -0.00 -0.04 -0.02 -0.05 -0.04 -0.04 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.07 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.41 0.19 0.20 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.38 -0.19 -0.19 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.05 0.07 0.05 0.01 0.03 0.02 0.00 0.02 0.01 11 8 -0.00 -0.03 -0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 12 1 0.43 -0.16 0.00 0.02 0.01 0.01 0.01 0.00 0.00 13 1 -0.49 0.11 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.21 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.13 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.03 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 7 0.00 0.00 0.00 0.33 -0.45 -0.18 -0.02 0.03 0.01 26 7 0.00 -0.00 -0.00 -0.33 0.45 0.18 0.02 -0.02 -0.01 27 1 -0.00 -0.04 -0.02 0.21 0.39 0.27 0.64 0.57 0.47 28 1 0.01 -0.00 -0.01 -0.14 -0.02 0.06 -0.04 -0.10 0.05 29 1 0.01 -0.01 0.01 -0.10 0.07 -0.09 0.00 -0.01 -0.12 67 68 69 A A A Frequencies -- 3007.0684 3012.3797 3021.9343 Red. masses -- 1.0646 1.0587 1.0601 Frc consts -- 5.6718 5.6602 5.7037 IR Inten -- 22.9533 26.2418 0.7038 Atom AN X Y Z X Y Z X Y Z 1 8 -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 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.04 -0.02 5 6 0.01 -0.01 0.01 -0.02 0.05 -0.03 -0.00 0.00 0.00 6 6 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.04 0.01 7 6 -0.02 0.03 -0.06 -0.01 0.01 -0.02 0.00 -0.00 0.01 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 14 1 0.04 -0.30 -0.16 0.01 -0.06 -0.03 -0.00 0.00 0.00 15 1 0.24 -0.07 0.85 0.06 -0.02 0.22 -0.03 0.01 -0.11 16 1 -0.00 0.03 0.02 -0.02 0.14 0.07 -0.07 0.46 0.23 17 1 -0.03 0.01 -0.13 -0.04 0.01 -0.17 -0.09 0.02 -0.36 18 1 -0.02 0.16 0.08 0.09 -0.56 -0.28 0.01 -0.05 -0.02 19 1 -0.04 0.01 -0.18 0.16 -0.04 0.64 -0.00 0.00 -0.01 20 1 0.01 -0.04 -0.02 -0.02 0.12 0.06 0.08 -0.47 -0.24 21 1 0.01 -0.00 0.05 -0.03 0.01 -0.14 0.13 -0.04 0.51 22 1 0.00 0.01 -0.00 -0.03 -0.04 0.02 0.03 0.03 -0.02 23 1 0.00 -0.00 0.01 -0.01 0.00 -0.05 -0.01 -0.00 -0.02 24 1 0.00 -0.01 -0.00 -0.01 0.04 0.02 -0.01 0.02 0.01 25 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 3028.0767 3035.7195 3038.8334 Red. masses -- 1.0625 1.0984 1.0358 Frc consts -- 5.7398 5.9641 5.6356 IR Inten -- 117.0243 7.0857 50.6640 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.05 0.02 -0.01 4 6 0.01 -0.04 0.01 0.00 0.02 0.04 0.00 -0.00 -0.00 5 6 0.01 -0.01 0.02 -0.00 -0.04 -0.06 -0.00 0.01 -0.00 6 6 0.01 -0.05 0.01 0.01 0.00 0.03 0.00 -0.00 -0.00 7 6 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 -0.02 -0.01 -0.01 0.05 0.02 -0.00 0.00 0.00 15 1 -0.03 0.01 -0.11 -0.01 0.00 -0.03 0.00 -0.00 0.01 16 1 -0.09 0.54 0.26 0.01 -0.07 -0.03 -0.00 0.00 0.00 17 1 -0.09 0.02 -0.35 -0.09 0.03 -0.34 0.00 -0.00 0.00 18 1 -0.01 0.08 0.04 -0.09 0.55 0.25 0.01 -0.07 -0.03 19 1 -0.07 0.02 -0.29 0.13 -0.05 0.50 0.01 -0.00 0.05 20 1 -0.07 0.42 0.21 0.04 -0.24 -0.11 -0.00 0.01 0.00 21 1 -0.09 0.03 -0.38 -0.09 0.04 -0.36 0.00 -0.00 0.01 22 1 -0.02 -0.03 0.02 0.00 0.00 -0.00 0.29 0.36 -0.23 23 1 0.01 -0.00 0.03 0.02 -0.01 0.06 0.16 -0.04 0.58 24 1 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.10 -0.53 -0.27 25 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3051.4704 3061.4357 3076.3923 Red. masses -- 1.0987 1.1013 1.1042 Frc consts -- 6.0274 6.0816 6.1569 IR Inten -- 11.0996 14.9918 130.2916 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.01 4 6 0.00 0.03 0.04 0.00 0.03 0.05 -0.00 -0.01 -0.02 5 6 -0.00 0.00 0.00 0.00 0.02 0.04 -0.00 -0.02 -0.03 6 6 -0.01 -0.02 -0.05 0.00 0.00 0.01 -0.01 -0.03 -0.06 7 6 -0.00 0.04 0.02 0.00 -0.04 -0.04 0.00 -0.04 -0.04 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 13 1 -0.01 0.02 0.01 0.01 -0.04 -0.02 0.01 -0.05 -0.02 14 1 0.07 -0.44 -0.21 -0.08 0.55 0.26 -0.07 0.46 0.22 15 1 -0.03 0.02 -0.09 0.06 -0.03 0.20 0.06 -0.03 0.23 16 1 -0.05 0.30 0.14 0.01 -0.02 -0.01 -0.07 0.40 0.18 17 1 0.14 -0.05 0.52 -0.02 0.01 -0.07 0.13 -0.05 0.50 18 1 0.01 -0.04 -0.02 0.04 -0.26 -0.12 -0.04 0.24 0.11 19 1 0.00 0.00 0.00 -0.07 0.03 -0.29 0.07 -0.03 0.25 20 1 0.06 -0.36 -0.16 0.06 -0.37 -0.17 -0.02 0.14 0.06 21 1 -0.10 0.04 -0.37 -0.10 0.04 -0.41 0.04 -0.02 0.15 22 1 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 23 1 0.03 -0.01 0.10 0.04 -0.01 0.13 -0.02 0.01 -0.09 24 1 -0.02 0.09 0.04 -0.02 0.13 0.06 0.01 -0.08 -0.04 25 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 29 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 3102.4278 3107.2432 3160.2046 Red. masses -- 1.1030 1.1020 1.0887 Frc consts -- 6.2548 6.2687 6.4061 IR Inten -- 93.0088 59.4657 9.1094 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.04 -0.08 -0.03 -0.08 0.04 -0.00 -0.00 0.00 4 6 -0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.07 -0.04 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 -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 0.03 -0.14 -0.07 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.24 0.85 0.42 14 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.05 0.03 15 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.03 16 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 17 1 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 1 -0.01 0.06 0.03 0.00 0.01 0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 0.00 20 1 -0.03 0.17 0.08 -0.01 0.06 0.03 -0.00 0.00 0.00 21 1 0.05 -0.02 0.18 -0.01 0.01 -0.06 -0.00 0.00 -0.00 22 1 -0.01 -0.02 -0.01 0.49 0.58 -0.37 0.00 0.00 -0.00 23 1 0.19 -0.06 0.65 -0.10 0.01 -0.34 0.00 -0.00 0.00 24 1 -0.12 0.59 0.29 -0.07 0.32 0.18 -0.00 0.00 0.00 25 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 3170.5165 3216.9054 3307.2144 Red. masses -- 1.0891 1.0634 1.1174 Frc consts -- 6.4505 6.4838 7.2005 IR Inten -- 43.1229 47.6179 6.3813 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.02 -0.06 -0.04 0.02 0.05 -0.09 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.01 -0.07 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.19 0.86 0.44 0.00 -0.01 -0.01 0.00 -0.00 -0.00 13 1 -0.04 0.14 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.01 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 26 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 0.08 0.06 0.05 0.00 0.01 -0.01 28 1 0.00 0.01 -0.00 0.20 0.59 -0.32 -0.21 -0.60 0.30 29 1 -0.00 0.00 0.01 -0.03 0.02 0.70 -0.02 0.03 0.70 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 7 and mass 14.00307 Atom 26 has atomic number 7 and mass 14.00307 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 184.12118 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 658.076764 11626.211936 11969.891999 X 0.999970 0.007701 -0.000507 Y -0.007709 0.999792 -0.018885 Z 0.000362 0.018888 0.999822 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13162 0.00745 0.00724 Rotational constants (GHZ): 2.74245 0.15523 0.15077 1 imaginary frequencies ignored. Zero-point vibrational energy 636653.2 (Joules/Mol) 152.16377 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.76 48.25 65.25 85.88 108.53 (Kelvin) 135.87 157.75 188.46 216.23 234.67 264.87 305.50 358.74 407.26 425.11 429.02 488.47 518.08 597.22 642.66 654.03 781.26 1041.47 1051.46 1064.28 1107.31 1220.43 1272.39 1301.67 1369.23 1427.16 1461.83 1481.31 1499.00 1529.02 1542.87 1629.06 1631.80 1635.38 1666.47 1776.49 1817.61 1851.84 1883.27 1892.65 1908.09 1932.98 1934.52 1945.24 2009.85 2025.01 2043.26 2048.86 2065.77 2072.68 2160.73 2168.37 2180.59 2191.33 2199.22 2213.49 2306.04 2483.40 3392.99 3805.18 4326.50 4334.14 4347.89 4356.73 4367.72 4372.20 4390.39 4404.72 4426.24 4463.70 4470.63 4546.83 4561.67 4628.41 4758.34 Zero-point correction= 0.242488 (Hartree/Particle) Thermal correction to Energy= 0.258633 Thermal correction to Enthalpy= 0.259578 Thermal correction to Gibbs Free Energy= 0.196195 Sum of electronic and zero-point Energies= -612.217523 Sum of electronic and thermal Energies= -612.201378 Sum of electronic and thermal Enthalpies= -612.200434 Sum of electronic and thermal Free Energies= -612.263816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 162.295 54.908 133.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.538 Rotational 0.889 2.981 32.882 Vibrational 160.517 48.946 58.981 Vibration 1 0.593 1.985 6.377 Vibration 2 0.594 1.983 5.609 Vibration 3 0.595 1.979 5.011 Vibration 4 0.597 1.974 4.467 Vibration 5 0.599 1.965 4.006 Vibration 6 0.603 1.953 3.566 Vibration 7 0.606 1.941 3.275 Vibration 8 0.612 1.922 2.931 Vibration 9 0.618 1.902 2.669 Vibration 10 0.623 1.888 2.514 Vibration 11 0.631 1.862 2.286 Vibration 12 0.643 1.822 2.024 Vibration 13 0.662 1.764 1.735 Vibration 14 0.682 1.705 1.515 Vibration 15 0.690 1.682 1.442 Vibration 16 0.691 1.677 1.427 Vibration 17 0.719 1.597 1.214 Vibration 18 0.735 1.555 1.122 Vibration 19 0.778 1.437 0.909 Vibration 20 0.806 1.368 0.806 Vibration 21 0.813 1.351 0.782 Vibration 22 0.898 1.155 0.559 Q Log10(Q) Ln(Q) Total Bot 0.571188D-90 -90.243221 -207.792695 Total V=0 0.196610D+22 21.293606 49.030341 Vib (Bot) 0.169794-104 -104.770078 -241.242021 Vib (Bot) 1 0.909698D+01 0.958897 2.207942 Vib (Bot) 2 0.617313D+01 0.790506 1.820206 Vib (Bot) 3 0.456036D+01 0.658999 1.517401 Vib (Bot) 4 0.345960D+01 0.539025 1.241152 Vib (Bot) 5 0.273204D+01 0.436487 1.005049 Vib (Bot) 6 0.217557D+01 0.337572 0.777289 Vib (Bot) 7 0.186819D+01 0.271421 0.624971 Vib (Bot) 8 0.155597D+01 0.192002 0.442101 Vib (Bot) 9 0.134906D+01 0.130033 0.299411 Vib (Bot) 10 0.123832D+01 0.092833 0.213755 Vib (Bot) 11 0.108945D+01 0.037206 0.085669 Vib (Bot) 12 0.934535D+00 -0.029404 -0.067706 Vib (Bot) 13 0.783016D+00 -0.106229 -0.244602 Vib (Bot) 14 0.678128D+00 -0.168688 -0.388419 Vib (Bot) 15 0.645289D+00 -0.190246 -0.438057 Vib (Bot) 16 0.638441D+00 -0.194879 -0.448725 Vib (Bot) 17 0.547100D+00 -0.261933 -0.603123 Vib (Bot) 18 0.508998D+00 -0.293284 -0.675311 Vib (Bot) 19 0.424598D+00 -0.372022 -0.856613 Vib (Bot) 20 0.384962D+00 -0.414583 -0.954612 Vib (Bot) 21 0.375846D+00 -0.424991 -0.978577 Vib (Bot) 22 0.290943D+00 -0.536191 -1.234626 Vib (V=0) 0.584452D+07 6.766749 15.581015 Vib (V=0) 1 0.961071D+01 0.982755 2.262878 Vib (V=0) 2 0.669335D+01 0.825643 1.901114 Vib (V=0) 3 0.508769D+01 0.706520 1.626823 Vib (V=0) 4 0.399554D+01 0.601575 1.385179 Vib (V=0) 5 0.327742D+01 0.515532 1.187056 Vib (V=0) 6 0.273228D+01 0.436526 1.005137 Vib (V=0) 7 0.243394D+01 0.386311 0.889513 Vib (V=0) 8 0.213434D+01 0.329263 0.758155 Vib (V=0) 9 0.193874D+01 0.287520 0.662038 Vib (V=0) 10 0.183545D+01 0.263743 0.607291 Vib (V=0) 11 0.169870D+01 0.230118 0.529866 Vib (V=0) 12 0.155989D+01 0.193093 0.444612 Vib (V=0) 13 0.142904D+01 0.155044 0.357003 Vib (V=0) 14 0.134253D+01 0.127924 0.294556 Vib (V=0) 15 0.131633D+01 0.119365 0.274849 Vib (V=0) 16 0.131093D+01 0.117579 0.270737 Vib (V=0) 17 0.124116D+01 0.093828 0.216047 Vib (V=0) 18 0.121350D+01 0.084039 0.193507 Vib (V=0) 19 0.115596D+01 0.062943 0.144931 Vib (V=0) 20 0.113103D+01 0.053473 0.123126 Vib (V=0) 21 0.112551D+01 0.051348 0.118234 Vib (V=0) 22 0.107849D+01 0.032815 0.075560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.981996D+08 7.992109 18.402512 Rotational 0.342569D+07 6.534748 15.046814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018389 0.000007996 0.000013554 2 6 0.000059934 -0.000003582 -0.000009861 3 6 0.000000847 -0.000001818 0.000002352 4 6 0.000000740 -0.000001636 0.000000693 5 6 -0.000000576 0.000000592 0.000002531 6 6 0.000000968 -0.000001215 0.000001463 7 6 -0.000000827 0.000001778 0.000002610 8 6 -0.000001662 0.000004135 0.000000055 9 6 0.000001887 -0.000005055 0.000001411 10 6 0.000002170 0.000029389 0.000003703 11 8 -0.000011357 -0.000025140 -0.000015533 12 1 0.000002218 -0.000001013 0.000003637 13 1 -0.000001403 0.000003494 -0.000001581 14 1 -0.000000458 0.000000361 0.000005128 15 1 -0.000000642 0.000003815 0.000002259 16 1 -0.000000908 0.000001746 -0.000003208 17 1 0.000000796 -0.000004266 -0.000000740 18 1 0.000000062 -0.000001102 0.000004827 19 1 -0.000000651 0.000002078 0.000002801 20 1 0.000000181 -0.000000844 -0.000002614 21 1 0.000001315 -0.000004994 -0.000000499 22 1 0.000000734 -0.000003487 0.000000571 23 1 -0.000000509 0.000000818 0.000002418 24 1 0.000000413 -0.000003248 0.000005108 25 7 -0.000016693 0.000019648 0.000011411 26 7 0.000005646 -0.000004871 -0.000018800 27 1 -0.000027217 -0.000014683 -0.000014168 28 1 0.000003141 0.000000137 0.000003235 29 1 0.000000239 0.000000968 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059934 RMS 0.000010110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071597 RMS 0.000010205 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 --- -0.06995 0.00082 0.00161 0.00204 0.00235 Eigenvalues --- 0.00246 0.00279 0.00307 0.00457 0.01433 Eigenvalues --- 0.01823 0.01825 0.02331 0.03227 0.03338 Eigenvalues --- 0.03536 0.03916 0.03975 0.04011 0.04103 Eigenvalues --- 0.04252 0.04340 0.04503 0.04729 0.04733 Eigenvalues --- 0.05321 0.06401 0.06565 0.06688 0.07050 Eigenvalues --- 0.07360 0.07496 0.07959 0.09519 0.10553 Eigenvalues --- 0.10847 0.10961 0.12098 0.12539 0.12543 Eigenvalues --- 0.12948 0.13414 0.13588 0.13934 0.15566 Eigenvalues --- 0.16198 0.16383 0.17257 0.17563 0.17938 Eigenvalues --- 0.20324 0.21953 0.22856 0.24345 0.27193 Eigenvalues --- 0.27951 0.29020 0.29180 0.30446 0.31497 Eigenvalues --- 0.32219 0.32415 0.32506 0.32690 0.33098 Eigenvalues --- 0.33365 0.33392 0.33576 0.33634 0.33873 Eigenvalues --- 0.34533 0.35184 0.35675 0.36231 0.37413 Eigenvalues --- 0.37648 0.52995 0.58472 0.62273 0.76197 Eigenvalues --- 1.50314 Eigenvectors required to have negative eigenvalues: R2 A48 A47 A46 D5 1 -0.76348 0.26711 0.22840 0.22367 -0.21622 D6 R27 A1 A3 A2 1 0.21218 -0.15354 0.15316 0.14718 0.14488 Angle between quadratic step and forces= 88.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038820 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40046 0.00000 0.00000 -0.00003 -0.00003 2.40043 R2 3.02982 0.00002 0.00000 -0.00043 -0.00043 3.02940 R3 2.12818 -0.00005 0.00000 -0.00005 -0.00005 2.12813 R4 2.04920 0.00000 0.00000 0.00000 0.00000 2.04920 R5 2.04905 -0.00000 0.00000 0.00001 0.00001 2.04906 R6 2.89556 0.00000 0.00000 0.00000 0.00000 2.89556 R7 2.07145 -0.00000 0.00000 -0.00000 -0.00000 2.07145 R8 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 R9 2.07328 -0.00000 0.00000 -0.00000 -0.00000 2.07328 R10 2.89915 0.00000 0.00000 0.00000 0.00000 2.89916 R11 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 R12 2.07733 0.00000 0.00000 0.00000 0.00000 2.07733 R13 2.89816 0.00000 0.00000 -0.00000 -0.00000 2.89816 R14 2.07917 -0.00000 0.00000 0.00000 0.00000 2.07917 R15 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 R16 2.91390 -0.00000 0.00000 -0.00000 -0.00000 2.91390 R17 2.07796 0.00000 0.00000 0.00000 0.00000 2.07796 R18 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R19 2.83742 0.00000 0.00000 0.00001 0.00001 2.83743 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R21 2.08139 -0.00000 0.00000 -0.00000 -0.00000 2.08139 R22 2.52855 -0.00000 0.00000 -0.00000 -0.00000 2.52855 R23 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R24 2.84021 0.00001 0.00000 0.00001 0.00001 2.84023 R25 2.05774 0.00000 0.00000 0.00000 0.00000 2.05774 R26 2.39936 -0.00004 0.00000 -0.00001 -0.00001 2.39936 R27 3.26473 -0.00002 0.00000 -0.00046 -0.00046 3.26427 R28 2.09577 -0.00001 0.00000 -0.00001 -0.00001 2.09577 A1 1.78836 -0.00001 0.00000 0.00007 0.00007 1.78843 A2 1.77953 0.00000 0.00000 0.00016 0.00016 1.77968 A3 1.77945 0.00000 0.00000 0.00006 0.00006 1.77951 A4 2.02949 -0.00000 0.00000 -0.00014 -0.00015 2.02934 A5 2.02905 0.00000 0.00000 -0.00006 -0.00006 2.02899 A6 1.99986 0.00000 0.00000 0.00001 0.00001 1.99988 A7 1.94470 0.00000 0.00000 0.00000 0.00000 1.94470 A8 1.94013 -0.00000 0.00000 -0.00000 -0.00000 1.94013 A9 1.93997 -0.00000 0.00000 0.00000 0.00000 1.93997 A10 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A11 1.87967 0.00000 0.00000 0.00000 0.00000 1.87967 A12 1.87667 0.00000 0.00000 -0.00000 -0.00000 1.87667 A13 1.97591 0.00000 0.00000 0.00000 0.00000 1.97591 A14 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91041 A15 1.91029 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A16 1.90588 -0.00000 0.00000 -0.00000 -0.00000 1.90588 A17 1.90593 -0.00000 0.00000 0.00000 0.00000 1.90593 A18 1.85126 0.00000 0.00000 0.00000 0.00000 1.85126 A19 1.97978 -0.00000 0.00000 0.00000 0.00000 1.97978 A20 1.90622 0.00000 0.00000 -0.00000 -0.00000 1.90622 A21 1.90675 -0.00000 0.00000 -0.00000 -0.00000 1.90675 A22 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A23 1.90761 0.00000 0.00000 -0.00000 -0.00000 1.90761 A24 1.85106 -0.00000 0.00000 -0.00000 -0.00000 1.85106 A25 1.97499 0.00000 0.00000 0.00001 0.00001 1.97500 A26 1.91003 -0.00000 0.00000 0.00000 0.00000 1.91003 A27 1.91322 -0.00000 0.00000 0.00000 0.00000 1.91323 A28 1.90562 -0.00000 0.00000 0.00000 0.00000 1.90562 A29 1.90249 -0.00000 0.00000 -0.00001 -0.00001 1.90248 A30 1.85353 0.00000 0.00000 -0.00000 -0.00000 1.85353 A31 1.96823 -0.00000 0.00000 0.00001 0.00001 1.96823 A32 1.91486 -0.00000 0.00000 -0.00001 -0.00001 1.91485 A33 1.89006 -0.00000 0.00000 0.00000 0.00000 1.89006 A34 1.92056 0.00000 0.00000 0.00000 0.00000 1.92056 A35 1.90547 -0.00000 0.00000 0.00000 0.00000 1.90547 A36 1.86132 -0.00000 0.00000 -0.00000 -0.00000 1.86131 A37 2.19226 -0.00000 0.00000 -0.00001 -0.00001 2.19225 A38 2.03927 0.00000 0.00000 0.00001 0.00001 2.03927 A39 2.05154 0.00000 0.00000 0.00001 0.00001 2.05155 A40 2.15490 -0.00000 0.00000 0.00001 0.00001 2.15491 A41 2.11320 -0.00000 0.00000 -0.00001 -0.00001 2.11318 A42 2.01509 0.00000 0.00000 0.00000 0.00000 2.01509 A43 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 A44 2.18253 -0.00004 0.00000 -0.00005 -0.00005 2.18248 A45 2.07223 0.00002 0.00000 0.00002 0.00002 2.07224 A46 1.63897 -0.00007 0.00000 0.00008 0.00008 1.63905 A47 2.80260 0.00000 0.00000 0.00031 0.00031 2.80291 A48 2.61729 -0.00004 0.00000 0.00017 0.00017 2.61746 D1 -0.00486 0.00000 0.00000 0.00128 0.00128 -0.00359 D2 2.10152 -0.00000 0.00000 0.00121 0.00121 2.10273 D3 -2.11075 0.00000 0.00000 0.00130 0.00130 -2.10945 D4 -3.13373 -0.00000 0.00000 0.00042 0.00042 -3.13331 D5 1.22552 -0.00000 0.00000 0.00025 0.00025 1.22577 D6 -1.21006 -0.00000 0.00000 0.00051 0.00051 -1.20955 D7 -3.14077 0.00000 0.00000 -0.00002 -0.00002 -3.14079 D8 -1.01020 -0.00000 0.00000 -0.00002 -0.00002 -1.01022 D9 1.01187 -0.00000 0.00000 -0.00002 -0.00002 1.01185 D10 -1.04401 0.00000 0.00000 -0.00002 -0.00002 -1.04403 D11 1.08657 -0.00000 0.00000 -0.00002 -0.00002 1.08654 D12 3.10863 -0.00000 0.00000 -0.00002 -0.00002 3.10861 D13 1.04578 0.00000 0.00000 -0.00002 -0.00002 1.04576 D14 -3.10683 -0.00000 0.00000 -0.00002 -0.00002 -3.10686 D15 -1.08477 -0.00000 0.00000 -0.00002 -0.00002 -1.08479 D16 -3.13963 -0.00000 0.00000 -0.00007 -0.00007 -3.13969 D17 -1.00674 -0.00000 0.00000 -0.00006 -0.00006 -1.00680 D18 1.01078 -0.00000 0.00000 -0.00007 -0.00007 1.01071 D19 1.01046 -0.00000 0.00000 -0.00007 -0.00007 1.01039 D20 -3.13984 -0.00000 0.00000 -0.00006 -0.00006 -3.13990 D21 -1.12232 -0.00000 0.00000 -0.00006 -0.00006 -1.12239 D22 -1.00665 -0.00000 0.00000 -0.00007 -0.00007 -1.00671 D23 1.12624 0.00000 0.00000 -0.00006 -0.00006 1.12618 D24 -3.13943 -0.00000 0.00000 -0.00006 -0.00006 -3.13949 D25 3.14129 0.00000 0.00000 0.00007 0.00007 3.14136 D26 -1.01257 0.00000 0.00000 0.00008 0.00008 -1.01249 D27 1.01367 0.00000 0.00000 0.00007 0.00007 1.01375 D28 1.00939 0.00000 0.00000 0.00006 0.00006 1.00945 D29 3.13871 0.00000 0.00000 0.00007 0.00007 3.13878 D30 -1.11823 0.00000 0.00000 0.00007 0.00007 -1.11816 D31 -1.00959 0.00000 0.00000 0.00007 0.00007 -1.00952 D32 1.11974 0.00000 0.00000 0.00008 0.00008 1.11981 D33 -3.13721 0.00000 0.00000 0.00007 0.00007 -3.13713 D34 3.10683 -0.00000 0.00000 -0.00025 -0.00025 3.10657 D35 -1.02895 -0.00000 0.00000 -0.00026 -0.00026 -1.02921 D36 0.99625 -0.00000 0.00000 -0.00026 -0.00026 0.99599 D37 0.97504 -0.00000 0.00000 -0.00026 -0.00026 0.97478 D38 3.12245 -0.00000 0.00000 -0.00026 -0.00026 3.12218 D39 -1.13554 -0.00000 0.00000 -0.00027 -0.00027 -1.13581 D40 -1.04273 -0.00000 0.00000 -0.00026 -0.00026 -1.04299 D41 1.10467 -0.00000 0.00000 -0.00026 -0.00026 1.10442 D42 3.12987 -0.00000 0.00000 -0.00026 -0.00026 3.12961 D43 2.08294 0.00000 0.00000 -0.00016 -0.00016 2.08277 D44 -1.04225 -0.00000 0.00000 -0.00018 -0.00018 -1.04243 D45 -0.06129 0.00000 0.00000 -0.00016 -0.00016 -0.06145 D46 3.09671 -0.00000 0.00000 -0.00018 -0.00018 3.09653 D47 -2.09849 0.00000 0.00000 -0.00016 -0.00016 -2.09864 D48 1.05952 -0.00000 0.00000 -0.00017 -0.00017 1.05934 D49 -3.12920 -0.00000 0.00000 -0.00000 -0.00000 -3.12920 D50 0.01401 -0.00000 0.00000 -0.00003 -0.00003 0.01398 D51 -0.00411 0.00000 0.00000 0.00002 0.00002 -0.00410 D52 3.13909 -0.00000 0.00000 -0.00001 -0.00001 3.13908 D53 -3.13940 0.00000 0.00000 -0.00001 -0.00001 -3.13941 D54 0.00325 -0.00000 0.00000 -0.00006 -0.00006 0.00319 D55 0.00066 0.00000 0.00000 0.00002 0.00002 0.00068 D56 -3.13987 -0.00000 0.00000 -0.00003 -0.00003 -3.13991 D57 -0.00356 -0.00001 0.00000 -0.00031 -0.00031 -0.00387 D58 3.13687 -0.00001 0.00000 -0.00025 -0.00025 3.13662 D59 -0.00368 -0.00001 0.00000 -0.00029 -0.00029 -0.00397 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-5.042048D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.2703 -DE/DX = 0.0 ! ! R2 R(2,25) 1.6033 -DE/DX = 0.0 ! ! R3 R(2,27) 1.1262 -DE/DX = 0.0 ! ! R4 R(2,28) 1.0844 -DE/DX = 0.0 ! ! R5 R(2,29) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5323 -DE/DX = 0.0 ! ! R7 R(3,22) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,23) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0971 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5342 -DE/DX = 0.0 ! ! R11 R(4,20) 1.0993 -DE/DX = 0.0 ! ! R12 R(4,21) 1.0993 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5336 -DE/DX = 0.0 ! ! R14 R(5,18) 1.1002 -DE/DX = 0.0 ! ! R15 R(5,19) 1.1004 -DE/DX = 0.0 ! ! R16 R(6,7) 1.542 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0996 -DE/DX = 0.0 ! ! R18 R(6,17) 1.0988 -DE/DX = 0.0 ! ! R19 R(7,8) 1.5015 -DE/DX = 0.0 ! ! R20 R(7,14) 1.098 -DE/DX = 0.0 ! ! R21 R(7,15) 1.1014 -DE/DX = 0.0 ! ! R22 R(8,9) 1.3381 -DE/DX = 0.0 ! ! R23 R(8,13) 1.0905 -DE/DX = 0.0 ! ! R24 R(9,10) 1.503 -DE/DX = 0.0 ! ! R25 R(9,12) 1.0889 -DE/DX = 0.0 ! ! R26 R(10,11) 1.2697 -DE/DX = 0.0 ! ! R27 R(11,27) 1.7276 -DE/DX = 0.0 ! ! R28 R(25,26) 1.109 -DE/DX = 0.0 ! ! A1 A(25,2,27) 102.4655 -DE/DX = 0.0 ! ! A2 A(25,2,28) 101.9594 -DE/DX = 0.0 ! ! A3 A(25,2,29) 101.9548 -DE/DX = 0.0 ! ! A4 A(27,2,28) 116.281 -DE/DX = 0.0 ! ! A5 A(27,2,29) 116.2562 -DE/DX = 0.0 ! ! A6 A(28,2,29) 114.5838 -DE/DX = 0.0 ! ! A7 A(4,3,22) 111.423 -DE/DX = 0.0 ! ! A8 A(4,3,23) 111.1615 -DE/DX = 0.0 ! ! A9 A(4,3,24) 111.1519 -DE/DX = 0.0 ! ! A10 A(22,3,23) 107.6974 -DE/DX = 0.0 ! ! A11 A(22,3,24) 107.697 -DE/DX = 0.0 ! ! A12 A(23,3,24) 107.5254 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.2115 -DE/DX = 0.0 ! ! A14 A(3,4,20) 109.4584 -DE/DX = 0.0 ! ! A15 A(3,4,21) 109.4514 -DE/DX = 0.0 ! ! A16 A(5,4,20) 109.1989 -DE/DX = 0.0 ! ! A17 A(5,4,21) 109.2018 -DE/DX = 0.0 ! ! A18 A(20,4,21) 106.0692 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.4332 -DE/DX = 0.0 ! ! A20 A(4,5,18) 109.2186 -DE/DX = 0.0 ! ! A21 A(4,5,19) 109.2489 -DE/DX = 0.0 ! ! A22 A(6,5,18) 109.3201 -DE/DX = 0.0 ! ! A23 A(6,5,19) 109.2979 -DE/DX = 0.0 ! ! A24 A(18,5,19) 106.0578 -DE/DX = 0.0 ! ! A25 A(5,6,7) 113.1584 -DE/DX = 0.0 ! ! A26 A(5,6,16) 109.4366 -DE/DX = 0.0 ! ! A27 A(5,6,17) 109.6197 -DE/DX = 0.0 ! ! A28 A(7,6,16) 109.1838 -DE/DX = 0.0 ! ! A29 A(7,6,17) 109.0046 -DE/DX = 0.0 ! ! A30 A(16,6,17) 106.1994 -DE/DX = 0.0 ! ! A31 A(6,7,8) 112.7711 -DE/DX = 0.0 ! ! A32 A(6,7,14) 109.7133 -DE/DX = 0.0 ! ! A33 A(6,7,15) 108.2922 -DE/DX = 0.0 ! ! A34 A(8,7,14) 110.0398 -DE/DX = 0.0 ! ! A35 A(8,7,15) 109.1755 -DE/DX = 0.0 ! ! A36 A(14,7,15) 106.6457 -DE/DX = 0.0 ! ! A37 A(7,8,9) 125.6075 -DE/DX = 0.0 ! ! A38 A(7,8,13) 116.8414 -DE/DX = 0.0 ! ! A39 A(9,8,13) 117.5448 -DE/DX = 0.0 ! ! A40 A(8,9,10) 123.4666 -DE/DX = 0.0 ! ! A41 A(8,9,12) 121.0772 -DE/DX = 0.0 ! ! A42 A(10,9,12) 115.4561 -DE/DX = 0.0 ! ! A43 A(1,10,9) 116.2206 -DE/DX = 0.0 ! ! A44 A(1,10,11) 125.0496 -DE/DX = 0.0 ! ! A45 A(9,10,11) 118.7298 -DE/DX = 0.0 ! ! A46 A(10,11,27) 93.9062 -DE/DX = -0.0001 ! ! A47 A(2,25,26) 160.5771 -DE/DX = 0.0 ! ! A48 A(2,27,11) 149.9595 -DE/DX = 0.0 ! ! D1 D(27,2,25,26) -0.2787 -DE/DX = 0.0 ! ! D2 D(28,2,25,26) 120.4084 -DE/DX = 0.0 ! ! D3 D(29,2,25,26) -120.937 -DE/DX = 0.0 ! ! D4 D(25,2,27,11) -179.5493 -DE/DX = 0.0 ! ! D5 D(28,2,27,11) 70.2169 -DE/DX = 0.0 ! ! D6 D(29,2,27,11) -69.3314 -DE/DX = 0.0 ! ! D7 D(22,3,4,5) -179.9527 -DE/DX = 0.0 ! ! D8 D(22,3,4,20) -57.8799 -DE/DX = 0.0 ! ! D9 D(22,3,4,21) 57.976 -DE/DX = 0.0 ! ! D10 D(23,3,4,5) -59.8172 -DE/DX = 0.0 ! ! D11 D(23,3,4,20) 62.2556 -DE/DX = 0.0 ! ! D12 D(23,3,4,21) 178.1115 -DE/DX = 0.0 ! ! D13 D(24,3,4,5) 59.9187 -DE/DX = 0.0 ! ! D14 D(24,3,4,20) -178.0085 -DE/DX = 0.0 ! ! D15 D(24,3,4,21) -62.1526 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -179.8873 -DE/DX = 0.0 ! ! D17 D(3,4,5,18) -57.6817 -DE/DX = 0.0 ! ! D18 D(3,4,5,19) 57.9134 -DE/DX = 0.0 ! ! D19 D(20,4,5,6) 57.8951 -DE/DX = 0.0 ! ! D20 D(20,4,5,18) -179.8993 -DE/DX = 0.0 ! ! D21 D(20,4,5,19) -64.3043 -DE/DX = 0.0 ! ! D22 D(21,4,5,6) -57.6767 -DE/DX = 0.0 ! ! D23 D(21,4,5,18) 64.5289 -DE/DX = 0.0 ! ! D24 D(21,4,5,19) -179.876 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 179.9829 -DE/DX = 0.0 ! ! D26 D(4,5,6,16) -58.016 -DE/DX = 0.0 ! ! D27 D(4,5,6,17) 58.0793 -DE/DX = 0.0 ! ! D28 D(18,5,6,7) 57.8336 -DE/DX = 0.0 ! ! D29 D(18,5,6,16) 179.8348 -DE/DX = 0.0 ! ! D30 D(18,5,6,17) -64.07 -DE/DX = 0.0 ! ! D31 D(19,5,6,7) -57.845 -DE/DX = 0.0 ! ! D32 D(19,5,6,16) 64.1561 -DE/DX = 0.0 ! ! D33 D(19,5,6,17) -179.7486 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) 178.0082 -DE/DX = 0.0 ! ! D35 D(5,6,7,14) -58.9545 -DE/DX = 0.0 ! ! D36 D(5,6,7,15) 57.081 -DE/DX = 0.0 ! ! D37 D(16,6,7,8) 55.8656 -DE/DX = 0.0 ! ! D38 D(16,6,7,14) 178.903 -DE/DX = 0.0 ! ! D39 D(16,6,7,15) -65.0616 -DE/DX = 0.0 ! ! D40 D(17,6,7,8) -59.7443 -DE/DX = 0.0 ! ! D41 D(17,6,7,14) 63.2931 -DE/DX = 0.0 ! ! D42 D(17,6,7,15) 179.3285 -DE/DX = 0.0 ! ! D43 D(6,7,8,9) 119.3435 -DE/DX = 0.0 ! ! D44 D(6,7,8,13) -59.7164 -DE/DX = 0.0 ! ! D45 D(14,7,8,9) -3.5117 -DE/DX = 0.0 ! ! D46 D(14,7,8,13) 177.4284 -DE/DX = 0.0 ! ! D47 D(15,7,8,9) -120.2344 -DE/DX = 0.0 ! ! D48 D(15,7,8,13) 60.7057 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.2897 -DE/DX = 0.0 ! ! D50 D(7,8,9,12) 0.8026 -DE/DX = 0.0 ! ! D51 D(13,8,9,10) -0.2357 -DE/DX = 0.0 ! ! D52 D(13,8,9,12) 179.8566 -DE/DX = 0.0 ! ! D53 D(8,9,10,1) -179.8745 -DE/DX = 0.0 ! ! D54 D(8,9,10,11) 0.186 -DE/DX = 0.0 ! ! D55 D(12,9,10,1) 0.038 -DE/DX = 0.0 ! ! D56 D(12,9,10,11) -179.9016 -DE/DX = 0.0 ! ! D57 D(1,10,11,27) -0.2042 -DE/DX = 0.0 ! ! D58 D(9,10,11,27) 179.7295 -DE/DX = 0.0 ! ! D59 D(10,11,27,2) -0.2111 -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 0.269769D+01 0.685684D+01 0.228720D+02 x -0.259538D+01 -0.659679D+01 -0.220045D+02 y 0.695765D+00 0.176846D+01 0.589895D+01 z -0.239703D+00 -0.609264D+00 -0.203229D+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 0.164835D+03 0.244260D+02 0.271776D+02 aniso 0.159970D+03 0.237052D+02 0.263756D+02 xx 0.263689D+03 0.390746D+02 0.434764D+02 yx -0.263644D+02 -0.390680D+01 -0.434690D+01 yy 0.129459D+03 0.191839D+02 0.213450D+02 zx 0.116306D+02 0.172347D+01 0.191762D+01 zy 0.131656D+02 0.195095D+01 0.217072D+01 zz 0.101357D+03 0.150195D+02 0.167115D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.00000000 0.00000000 0.00000000 6 1.05158768 0.93055428 4.20315618 6 1.18795750 8.15308414 -16.34616548 6 1.21632999 8.10404138 -13.45116177 6 1.91305079 5.51039042 -12.35907577 6 1.93928118 5.44911994 -9.46168389 6 2.64008100 2.83700206 -8.37699804 6 2.74882218 2.81842305 -5.54172228 6 1.31564846 1.39279612 -4.02278846 6 1.48100590 1.46851427 -1.18840588 8 3.05392852 2.96326765 -0.16440460 1 -0.06775868 0.07870047 -4.79325002 1 4.09591184 4.10056099 -4.65377635 1 1.28520236 1.41497420 -9.04591202 1 4.49991571 2.29201755 -9.13607804 1 3.28348608 6.86605587 -8.75223679 1 0.07492237 6.00472578 -8.73565078 1 0.57127825 4.08766208 -13.06507987 1 3.78131959 4.94440848 -13.07533117 1 2.55937256 9.52448628 -12.74808772 1 -0.64835704 8.66990433 -12.73140257 1 0.68595640 10.02937238 -17.06620451 1 3.04573284 7.65681895 -17.12138117 1 -0.18678231 6.79868591 -17.10390612 7 2.03346525 1.83489391 6.92306784 7 3.12311020 2.86046000 8.39042912 1 2.23483107 2.09960196 2.87560367 1 1.45753227 -1.07745672 4.25123736 1 -0.94094722 1.39984140 4.29361777 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.269769D+01 0.685684D+01 0.228720D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.269769D+01 0.685684D+01 0.228720D+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 0.164835D+03 0.244260D+02 0.271776D+02 aniso 0.159970D+03 0.237052D+02 0.263756D+02 xx 0.110253D+03 0.163379D+02 0.181783D+02 yx 0.187375D+02 0.277661D+01 0.308940D+01 yy 0.116304D+03 0.172345D+02 0.191760D+02 zx 0.366389D+01 0.542932D+00 0.604093D+00 zy -0.135067D+02 -0.200149D+01 -0.222696D+01 zz 0.267947D+03 0.397057D+02 0.441785D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C9H16N2O2\BESSELMAN\16-Jan-2 021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C9H16O2N2 diazomethane SN2 with octenoic acid in ether\\0,1\O,0 .,0.,0.\C,-2.014577,1.181673,0.210736\C,9.486932,1.939706,0.260654\C,8 .005758,2.31485,0.145669\C,7.070155,1.292002,0.803009\C,5.586021,1.661 165,0.68849\C,4.65149,0.628836,1.350775\C,3.20444,1.022354,1.275357\C, 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ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 44 minutes 43.7 seconds. Elapsed time: 0 days 0 hours 3 minutes 45.3 seconds. File lengths (MBytes): RWF= 278 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 16 15:12:17 2021.