Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10025052/Gau-23642.inp" -scrdir="/home/scan-user-1/run/10025052/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23643. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Jan-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3509173.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08171 -0.76975 -0.57504 C 2.08039 0.77282 -0.5735 C 0.98502 1.34969 0.30378 C 0.60376 0.70906 1.44125 C 0.60113 -0.7056 1.4519 C 0.99213 -1.35695 0.28997 H 2.01915 -1.15454 -1.60973 H 3.05344 1.13884 -0.18087 H 0.83 2.42313 0.20293 H 0.14162 1.25336 2.25951 H 0.13976 -1.25212 2.26917 H 0.83826 -2.43025 0.18658 H 3.05574 -1.13488 -0.18398 H 2.018 1.15955 -1.60746 C -0.62254 -0.69878 -0.95672 C -0.62256 0.70056 -0.9549 C -2.40402 -0.00098 0.32817 H -0.29446 -1.41287 -1.68757 H -0.29611 1.41589 -1.68544 H -2.23765 -0.00213 1.41335 H -3.44959 -0.00106 -0.00429 O -1.74973 1.16404 -0.24267 O -1.7488 -1.16446 -0.24503 Add virtual bond connecting atoms C15 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.51 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1113 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5173 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.36 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0893 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1424 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4147 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.1435 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3993 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0732 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4113 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0733 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4116 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.453 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.81 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4196 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.2056 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.094 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.6428 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3401 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4196 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2064 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.419 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.6148 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 111.5281 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.3432 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.4552 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.0799 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 94.9807 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.1159 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.9494 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 97.8978 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.5456 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.8896 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 119.6511 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 117.5386 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.642 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.8897 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0151 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.5151 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 95.2189 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.1328 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.5022 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.103 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.837 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 87.7926 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 101.9189 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.7815 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 109.2259 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.5815 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.6824 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.2652 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 101.7273 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7278 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 109.2082 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.5599 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3554 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.719 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.7079 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.0676 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.0663 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4971 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.1298 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.1309 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2332 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.5987 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -125.0183 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 125.2057 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.4289 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) -0.0458 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -119.4151 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) -0.0497 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.3334 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -33.6807 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.663 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 68.1008 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -158.2853 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 45.0585 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) -56.5037 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 86.8659 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -69.7904 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,15) -171.3526 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 33.6577 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -169.7307 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -68.5986 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -86.6318 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 69.9798 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 171.1119 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 158.3008 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -45.0876 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,16) 56.0445 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -35.4722 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 155.5061 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) 169.0875 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 0.0659 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 65.119 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) -103.9027 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,15) 64.5867 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,19) -68.985 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,22) 179.3492 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) -57.1416 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,19) 169.2867 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,22) 57.6208 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,15) -179.204 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,19) 47.2243 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,22) -64.4415 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) 0.03 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) -169.0334 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 169.191 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) 0.1276 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 35.4066 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.0169 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -65.0818 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -155.5585 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 0.018 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) 103.9531 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -63.9729 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 69.5033 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) -178.9 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 57.2706 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -169.2532 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) -57.6564 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) 179.2893 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) -47.2345 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) 64.3622 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) -0.3499 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) 103.6396 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) -110.0427 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) -103.8386 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) 0.1508 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) 146.4685 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) 109.6483 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -146.3623 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) -0.0446 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) 108.4072 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) -5.4942 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) -159.2338 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) -108.0645 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 5.5653 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) 159.1397 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 108.2113 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -124.6615 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) -8.7603 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -108.2451 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 124.6361 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) 8.734 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081708 -0.769749 -0.575043 2 6 0 2.080392 0.772817 -0.573500 3 6 0 0.985022 1.349687 0.303778 4 6 0 0.603762 0.709060 1.441248 5 6 0 0.601125 -0.705598 1.451904 6 6 0 0.992131 -1.356953 0.289968 7 1 0 2.019146 -1.154535 -1.609731 8 1 0 3.053444 1.138837 -0.180871 9 1 0 0.830005 2.423131 0.202929 10 1 0 0.141623 1.253363 2.259510 11 1 0 0.139756 -1.252118 2.269166 12 1 0 0.838264 -2.430249 0.186578 13 1 0 3.055738 -1.134881 -0.183984 14 1 0 2.017999 1.159551 -1.607460 15 6 0 -0.622541 -0.698776 -0.956724 16 6 0 -0.622561 0.700563 -0.954903 17 6 0 -2.404021 -0.000980 0.328172 18 1 0 -0.294459 -1.412867 -1.687571 19 1 0 -0.296113 1.415894 -1.685444 20 1 0 -2.237651 -0.002125 1.413351 21 1 0 -3.449589 -0.001057 -0.004290 22 8 0 -1.749730 1.164038 -0.242665 23 8 0 -1.748803 -1.164459 -0.245032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542567 0.000000 3 C 2.543041 1.517311 0.000000 4 C 2.904587 2.498741 1.360000 0.000000 5 C 2.510927 2.911392 2.385324 1.414700 0.000000 6 C 1.510043 2.542796 2.706685 2.396807 1.388252 7 H 1.105691 2.189112 3.316935 3.845096 3.403812 8 H 2.177692 1.111287 2.134880 2.969329 3.475883 9 H 3.516601 2.211300 1.089258 2.126655 3.376577 10 H 3.986427 3.466366 2.132015 1.085998 2.168155 11 H 3.477554 3.993392 3.368474 2.178754 1.086031 12 H 2.209860 3.518555 3.784599 3.388871 2.152140 13 H 1.111298 2.177690 3.270911 3.471841 2.980862 14 H 2.189096 1.105680 2.180831 3.390815 3.853053 15 C 2.731974 3.101337 2.892978 3.039093 2.701647 16 C 3.101481 2.730686 2.142419 2.691743 3.044243 17 C 4.639889 4.639152 3.648357 3.284791 3.284838 18 H 2.701386 3.414423 3.637890 3.885728 3.340450 19 H 3.415268 2.701434 2.367000 3.329503 3.892135 20 H 4.816619 4.815974 3.666629 2.929197 2.924895 21 H 5.613545 5.612804 4.645986 4.361594 4.361784 22 O 4.304640 3.864239 2.794983 2.929419 3.448713 23 O 3.864909 4.303913 3.754453 3.447923 2.934673 6 7 8 9 10 6 C 0.000000 7 H 2.169006 0.000000 8 H 3.271035 2.893263 0.000000 9 H 3.784560 4.183239 2.596227 0.000000 10 H 3.378788 4.928903 3.800957 2.464093 0.000000 11 H 2.157489 4.311319 4.495434 4.272381 2.505500 12 H 1.089187 2.499731 4.216683 4.853415 4.283847 13 H 2.128948 1.762857 2.273721 4.214622 4.490705 14 H 3.314428 2.314087 1.762876 2.507084 4.299190 15 C 2.143503 2.759102 4.182300 3.633316 3.839134 16 C 2.896603 3.293752 3.782092 2.533330 3.349927 17 C 3.657044 4.964933 5.598413 4.043627 3.432746 18 H 2.359894 2.329284 4.470995 4.421910 4.783136 19 H 3.640124 3.460240 3.682395 2.418392 3.972491 20 H 3.678184 5.346718 5.642608 4.093593 2.820138 21 H 4.653377 5.815068 6.604542 4.922860 4.426643 22 O 3.762565 4.631315 4.803638 2.904978 3.137845 23 O 2.799285 4.007486 5.326431 4.440914 3.961351 11 12 13 14 15 11 H 0.000000 12 H 2.492605 0.000000 13 H 3.812432 2.594703 0.000000 14 H 4.936818 4.182943 2.892681 0.000000 15 C 3.360603 2.537536 3.783788 3.293826 0.000000 16 C 3.845609 3.638540 4.182470 2.758452 1.399340 17 C 3.435638 4.053863 5.599732 4.964651 2.304680 18 H 3.983736 2.414656 3.682644 3.459944 1.073173 19 H 4.790325 4.425392 4.471660 2.329572 2.260402 20 H 2.819036 4.106338 5.643986 5.346527 2.951467 21 H 4.429126 4.931844 6.605840 5.814781 3.063681 22 O 3.964500 4.449816 5.327382 4.007302 2.291399 23 O 3.145716 2.912289 4.805020 4.630986 1.411323 16 17 18 19 20 16 C 0.000000 17 C 2.304787 0.000000 18 H 2.260761 3.241434 0.000000 19 H 1.073293 3.241212 2.828762 0.000000 20 H 2.951426 1.097859 3.921977 3.922101 0.000000 21 H 3.063988 1.097152 3.844670 3.844274 1.865074 22 O 1.411596 1.453003 3.293328 2.063503 2.083361 23 O 2.291429 1.453120 2.063430 3.292919 2.083321 21 22 23 21 H 0.000000 22 O 2.074558 0.000000 23 O 2.074641 2.328498 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.081675 0.772318 -0.571709 2 6 0 -2.079819 -0.770230 -0.579032 3 6 0 -0.984708 -1.351753 0.295494 4 6 0 -0.604272 -0.717542 1.436829 5 6 0 -0.602136 0.697032 1.455618 6 6 0 -0.992759 1.354919 0.297239 7 1 0 -2.018703 1.163067 -1.604135 8 1 0 -3.052949 -1.138839 -0.189027 9 1 0 -0.829262 -2.424546 0.188559 10 1 0 -0.142373 -1.266379 2.252193 11 1 0 -0.141389 1.239005 2.276251 12 1 0 -0.839214 2.428845 0.200101 13 1 0 -3.056038 1.134858 -0.179072 14 1 0 -2.016746 -1.150993 -1.615164 15 6 0 0.622800 0.704480 -0.952363 16 6 0 0.623309 -0.694846 -0.958585 17 6 0 2.403847 -0.000071 0.329442 18 1 0 0.294852 1.422646 -1.679266 19 1 0 0.297496 -1.406080 -1.693398 20 1 0 2.236906 -0.005222 1.414522 21 1 0 3.449590 0.002280 -0.002461 22 8 0 1.750265 -1.162016 -0.248427 23 8 0 1.748524 1.166456 -0.237411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9572006 1.0823791 0.9945634 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.933795021367 1.459470409591 -1.080372978172 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.930288212396 -1.455524436467 -1.094210994953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.860828883926 -2.554443212779 0.558403248573 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.141909312498 -1.355957982628 2.715213244700 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.137872562251 1.317199428104 2.750719217467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.876042414697 2.560426091110 0.561699548577 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.814795775694 2.197878573935 -3.031375412500 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.769237744041 -2.152094111006 -0.357209141292 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.567078150967 -4.581727553695 0.356324594312 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.269046693943 -2.393109285140 4.256027789964 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.267186364888 2.341381033653 4.301491661476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.585883878801 4.589852012081 0.378135612404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.775075301456 2.144571279447 -0.338397253895 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.811098165237 -2.175061623205 -3.052218039255 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.176920550704 1.331274222612 -1.799704731009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.177883155814 -1.313069176722 -1.811462995475 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.542613398650 -0.000134585612 0.622555487010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 0.557189530242 2.688411509160 -3.173353574412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.562186185055 -2.657105462428 -3.200058136671 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.227139729437 -0.009867535004 2.673058787902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 6.518780767651 0.004308562062 -0.004651534805 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.307522013687 -2.195892009496 -0.469459585047 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.304230695619 2.204281766606 -0.448641619146 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.2872424200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536108498858E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.12D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.10D-04 Max=1.07D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.79D-04 Max=2.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.70D-05 Max=4.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.08D-06 Max=7.94D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.95D-06 Max=3.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=5.04D-07 Max=8.31D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=1.23D-07 Max=1.16D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 5 RMS=1.67D-08 Max=1.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.95D-09 Max=1.74D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16578 -1.08899 -1.05752 -0.96511 -0.95422 Alpha occ. eigenvalues -- -0.94683 -0.86786 -0.80169 -0.78913 -0.76483 Alpha occ. eigenvalues -- -0.65828 -0.63474 -0.62211 -0.60209 -0.58352 Alpha occ. eigenvalues -- -0.56776 -0.55268 -0.52919 -0.50410 -0.49887 Alpha occ. eigenvalues -- -0.49339 -0.48630 -0.46386 -0.46233 -0.44367 Alpha occ. eigenvalues -- -0.42993 -0.42262 -0.38934 -0.31092 -0.29848 Alpha virt. eigenvalues -- 0.01691 0.01876 0.06119 0.08344 0.08998 Alpha virt. eigenvalues -- 0.11343 0.14398 0.14803 0.16250 0.16820 Alpha virt. eigenvalues -- 0.17305 0.18446 0.18486 0.18925 0.19226 Alpha virt. eigenvalues -- 0.20208 0.20758 0.20838 0.21278 0.21789 Alpha virt. eigenvalues -- 0.22081 0.22709 0.23053 0.23573 0.24020 Alpha virt. eigenvalues -- 0.24157 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16578 -1.08899 -1.05752 -0.96511 -0.95422 1 1 C 1S 0.05338 0.34987 -0.02126 -0.21416 0.40047 2 1PX 0.01999 0.06115 -0.00872 0.00473 -0.03366 3 1PY -0.00861 -0.05608 -0.00967 0.01510 -0.03097 4 1PZ 0.00989 0.05313 -0.00368 0.04896 -0.01186 5 2 C 1S 0.05375 0.35240 0.01196 -0.15741 0.28318 6 1PX 0.02022 0.06254 0.00763 0.02098 -0.06527 7 1PY 0.00835 0.05425 -0.01112 -0.04917 0.10031 8 1PZ 0.01032 0.05573 0.00287 0.06259 -0.03772 9 3 C 1S 0.08344 0.35451 0.04560 0.13078 -0.12816 10 1PX 0.02002 -0.03029 0.01657 0.04531 -0.11666 11 1PY 0.02928 0.10783 -0.00325 0.03565 -0.00505 12 1PZ 0.00105 0.02368 -0.00301 0.16189 -0.10747 13 4 C 1S 0.08323 0.33275 0.02185 0.38165 -0.27750 14 1PX 0.00656 -0.04347 0.00326 0.00326 -0.02384 15 1PY 0.01468 0.05098 -0.01755 0.05634 -0.00547 16 1PZ -0.03458 -0.11143 -0.01263 -0.00630 0.02402 17 5 C 1S 0.08010 0.31640 -0.02547 0.31563 -0.15815 18 1PX 0.00664 -0.04158 -0.00224 0.01142 -0.03877 19 1PY -0.01593 -0.05917 -0.01651 -0.10219 0.08922 20 1PZ -0.03357 -0.10634 0.01390 0.01698 -0.02313 21 6 C 1S 0.07989 0.33583 -0.05156 0.01130 0.09808 22 1PX 0.01926 -0.03317 -0.01504 0.04755 -0.12511 23 1PY -0.02881 -0.10668 -0.00122 -0.03790 0.01162 24 1PZ -0.00048 0.01542 0.00404 0.14761 -0.09052 25 7 H 1S 0.02150 0.13198 -0.01114 -0.12280 0.17867 26 8 H 1S 0.01757 0.13623 0.00457 -0.06112 0.13335 27 9 H 1S 0.02927 0.11401 0.02609 0.03632 -0.06100 28 10 H 1S 0.02691 0.09612 0.01105 0.16081 -0.12037 29 11 H 1S 0.02567 0.08957 -0.01184 0.13068 -0.06633 30 12 H 1S 0.02795 0.10672 -0.02795 -0.01824 0.04510 31 13 H 1S 0.01739 0.13498 -0.00822 -0.08748 0.18819 32 14 H 1S 0.02157 0.13268 0.00734 -0.09686 0.12409 33 15 C 1S 0.29771 0.07540 -0.16094 -0.33573 -0.25735 34 1PX 0.13642 -0.09908 -0.12068 0.01092 -0.01458 35 1PY -0.07225 -0.01785 -0.11215 0.06278 0.07457 36 1PZ 0.09555 -0.00470 -0.07695 0.05772 0.01329 37 16 C 1S 0.29802 0.07968 0.15799 -0.31842 -0.29477 38 1PX 0.13622 -0.09820 0.12254 -0.00256 0.01067 39 1PY 0.07128 0.01478 -0.11323 -0.07574 -0.04785 40 1PZ 0.09634 -0.00236 0.07603 0.05822 0.01078 41 17 C 1S 0.32664 -0.12402 0.00135 0.30862 0.32009 42 1PX -0.15162 0.02561 0.00002 0.02419 0.03365 43 1PY 0.00037 -0.00180 -0.24846 0.00837 -0.01622 44 1PZ -0.11786 0.03907 -0.00143 0.03129 0.00351 45 18 H 1S 0.07471 0.05260 -0.06749 -0.16076 -0.08884 46 19 H 1S 0.07491 0.05468 0.06577 -0.14472 -0.12288 47 20 H 1S 0.10638 -0.03334 0.00045 0.15526 0.13434 48 21 H 1S 0.09811 -0.04803 0.00055 0.14223 0.15580 49 22 O 1S 0.46892 -0.14534 0.62437 0.03168 0.09596 50 1PX -0.06660 -0.03268 -0.06212 0.14601 0.17659 51 1PY 0.20987 -0.05335 0.08843 0.04033 0.05838 52 1PZ -0.02306 -0.00895 -0.02587 0.12995 0.11807 53 23 O 1S 0.46862 -0.15438 -0.62206 0.05869 0.04823 54 1PX -0.06613 -0.03063 0.06308 0.15753 0.15223 55 1PY -0.20971 0.05454 0.08744 -0.04710 -0.04836 56 1PZ -0.02515 -0.00792 0.02739 0.13390 0.10746 6 7 8 9 10 O O O O O Eigenvalues -- -0.94683 -0.86786 -0.80169 -0.78913 -0.76483 1 1 C 1S 0.12769 -0.05980 -0.02240 -0.34858 -0.16195 2 1PX 0.07724 0.03174 -0.00635 0.02107 0.16716 3 1PY 0.15826 0.00846 -0.01494 -0.20202 0.13962 4 1PZ 0.06665 -0.01771 0.03457 0.02632 0.11624 5 2 C 1S -0.33905 -0.05603 0.02691 0.36577 -0.12304 6 1PX -0.04435 0.03212 0.00299 -0.03493 0.16194 7 1PY 0.11702 -0.01035 -0.00991 -0.18409 -0.16019 8 1PZ -0.03509 -0.01770 -0.03607 -0.03601 0.10838 9 3 C 1S -0.41508 -0.01682 -0.09184 -0.05712 0.35454 10 1PX 0.05517 0.03039 0.01244 -0.18557 0.00495 11 1PY 0.02765 0.00444 -0.00404 0.00514 -0.13758 12 1PZ 0.02083 -0.03072 -0.12405 -0.22060 -0.04713 13 4 C 1S -0.11400 -0.03926 -0.14289 -0.23710 -0.22053 14 1PX 0.04082 0.02031 0.01674 -0.02281 -0.07485 15 1PY 0.18637 -0.00198 0.10840 0.18527 -0.21158 16 1PZ 0.09742 -0.00553 0.01617 0.02521 -0.21919 17 5 C 1S 0.33455 -0.03830 0.16103 0.27478 -0.18587 18 1PX -0.02123 0.02019 -0.01276 0.02911 -0.07140 19 1PY 0.13051 0.00266 0.09478 0.15326 0.23820 20 1PZ -0.09025 -0.00485 -0.00618 -0.00041 -0.21389 21 6 C 1S 0.45102 -0.01884 0.08131 0.02164 0.37147 22 1PX 0.01668 0.03163 -0.01284 0.18459 0.02622 23 1PY 0.00670 -0.00450 -0.01205 -0.01446 0.13775 24 1PZ 0.06879 -0.02852 0.12510 0.22399 -0.01351 25 7 H 1S 0.05874 -0.01148 -0.03757 -0.21029 -0.10307 26 8 H 1S -0.15864 -0.04186 0.00515 0.20763 -0.08561 27 9 H 1S -0.20265 -0.00717 -0.02637 -0.03173 0.24667 28 10 H 1S -0.05358 -0.01367 -0.08535 -0.15475 -0.15328 29 11 H 1S 0.14767 -0.01295 0.09535 0.17571 -0.12806 30 12 H 1S 0.21122 -0.00840 0.01823 0.00596 0.25524 31 13 H 1S 0.06075 -0.04374 -0.00255 -0.19730 -0.10828 32 14 H 1S -0.16071 -0.00941 0.03933 0.21865 -0.07810 33 15 C 1S 0.10885 0.24738 -0.33866 0.09205 -0.04212 34 1PX -0.04934 -0.12878 -0.02176 0.01920 -0.06073 35 1PY 0.04792 -0.21394 -0.23191 0.05781 0.07927 36 1PZ 0.00820 -0.10049 0.04259 0.01277 0.03711 37 16 C 1S -0.04705 0.24886 0.33908 -0.08896 -0.03993 38 1PX 0.04771 -0.12926 0.02368 -0.01475 -0.06062 39 1PY 0.06364 0.21365 -0.22962 0.06428 -0.08102 40 1PZ 0.00143 -0.09866 -0.04433 -0.01373 0.03308 41 17 C 1S -0.04123 0.44564 -0.00165 -0.00297 0.03976 42 1PX -0.00539 0.09688 -0.00109 -0.00151 0.02356 43 1PY -0.06381 0.00025 0.27521 -0.09267 0.00015 44 1PZ 0.00379 0.08254 0.00144 -0.00061 0.01731 45 18 H 1S 0.07879 0.10002 -0.25799 0.04681 0.01306 46 19 H 1S -0.06154 0.10130 0.25679 -0.04856 0.01658 47 20 H 1S -0.01318 0.23521 -0.00030 -0.00075 0.01904 48 21 H 1S -0.02123 0.23722 -0.00125 -0.00221 0.02928 49 22 O 1S 0.07456 -0.37062 -0.11489 0.04306 0.03685 50 1PX 0.02781 0.09774 -0.29535 0.10596 0.01501 51 1PY 0.01331 0.16880 -0.06208 0.02105 -0.03677 52 1PZ 0.01081 0.08038 -0.22852 0.06174 0.03479 53 23 O 1S -0.10422 -0.36975 0.11494 -0.04497 0.03585 54 1PX -0.07343 0.09899 0.29394 -0.10839 0.01425 55 1PY 0.02886 -0.16969 -0.06394 0.01970 0.03637 56 1PZ -0.03336 0.07955 0.22733 -0.06422 0.03738 11 12 13 14 15 O O O O O Eigenvalues -- -0.65828 -0.63474 -0.62211 -0.60209 -0.58352 1 1 C 1S -0.00585 0.01806 -0.00357 0.17258 0.00312 2 1PX -0.00752 -0.07381 0.17003 -0.17971 -0.25587 3 1PY 0.06769 0.07458 -0.13165 0.06670 -0.01948 4 1PZ -0.14668 -0.14922 -0.00865 -0.06696 0.26355 5 2 C 1S -0.00431 0.01903 -0.00788 -0.17265 0.00373 6 1PX -0.00846 -0.07430 0.17306 0.17827 -0.25595 7 1PY -0.06722 -0.07408 0.13391 0.06669 0.01635 8 1PZ -0.14739 -0.15098 -0.00481 0.07417 0.26268 9 3 C 1S -0.01957 0.00490 -0.05101 0.21939 -0.01896 10 1PX 0.04891 0.09125 0.04166 0.04407 -0.05809 11 1PY -0.14852 -0.19544 0.24141 -0.16877 0.00642 12 1PZ -0.04852 -0.03920 -0.07558 -0.14368 0.12574 13 4 C 1S 0.05809 -0.00343 -0.03755 -0.21577 -0.01551 14 1PX 0.09204 0.15701 -0.01370 -0.04339 -0.08252 15 1PY -0.03713 -0.12420 0.17538 0.11583 -0.05334 16 1PZ 0.17206 0.13915 -0.16668 -0.14107 -0.03922 17 5 C 1S 0.05789 -0.00123 -0.03882 0.21888 -0.01684 18 1PX 0.09043 0.15418 -0.01359 0.04488 -0.08090 19 1PY 0.03191 0.12055 -0.17075 0.12524 0.05383 20 1PZ 0.16990 0.13928 -0.16539 0.14401 -0.03944 21 6 C 1S -0.01922 0.00566 -0.05687 -0.21835 -0.01640 22 1PX 0.04812 0.08803 0.04099 -0.04731 -0.05618 23 1PY 0.14632 0.19083 -0.23924 -0.16839 -0.00408 24 1PZ -0.04986 -0.03704 -0.07584 0.13980 0.12532 25 7 H 1S 0.11149 0.11324 -0.01981 0.13129 -0.18469 26 8 H 1S -0.01420 0.03507 -0.13623 -0.18266 0.21455 27 9 H 1S 0.09814 0.13837 -0.16865 0.23866 -0.02671 28 10 H 1S 0.14693 0.15249 -0.15749 -0.22881 -0.03113 29 11 H 1S 0.14406 0.15140 -0.15589 0.23631 -0.03148 30 12 H 1S 0.09654 0.13520 -0.17124 -0.23754 -0.02256 31 13 H 1S -0.01568 0.03437 -0.13246 0.18487 0.21439 32 14 H 1S 0.11242 0.11446 -0.02374 -0.13581 -0.18381 33 15 C 1S 0.06116 -0.01320 0.02992 -0.04258 0.04359 34 1PX -0.09748 -0.00553 -0.16252 0.12509 0.17849 35 1PY 0.25582 -0.00033 0.10840 -0.03104 0.14771 36 1PZ -0.21522 0.19041 0.05359 0.05848 0.02868 37 16 C 1S 0.06110 -0.01348 0.03020 0.04308 0.04262 38 1PX -0.09672 -0.00606 -0.16359 -0.12334 0.18076 39 1PY -0.25389 -0.00129 -0.10902 -0.03133 -0.14716 40 1PZ -0.21727 0.19063 0.05294 -0.05975 0.02805 41 17 C 1S 0.09620 0.00750 0.03759 0.00028 0.12431 42 1PX 0.26478 -0.28938 -0.06454 0.00253 0.19014 43 1PY 0.00008 -0.00226 -0.00254 -0.16770 0.00032 44 1PZ 0.09342 0.32941 0.36119 -0.00199 0.27871 45 18 H 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-0.01022 0.05837 -0.19584 47 20 H 1S -0.00055 -0.02361 -0.05346 0.00625 -0.01900 48 21 H 1S -0.00081 0.26017 0.04369 -0.02648 0.19517 49 22 O 1S 0.07620 -0.13658 0.04703 -0.05303 0.09012 50 1PX -0.26733 -0.22057 0.06442 0.01899 -0.00913 51 1PY -0.11655 0.07453 -0.07318 0.14651 -0.21185 52 1PZ -0.16563 -0.24992 0.05397 -0.01825 0.01548 53 23 O 1S -0.07511 -0.13678 0.04887 0.02999 0.10595 54 1PX 0.26966 -0.21903 0.06078 -0.01779 -0.01244 55 1PY -0.11779 -0.07258 0.07734 0.09114 0.25673 56 1PZ 0.16621 -0.25112 0.05514 0.01464 0.02273 21 22 23 24 25 O O O O O Eigenvalues -- -0.49339 -0.48630 -0.46386 -0.46233 -0.44367 1 1 C 1S -0.06467 -0.00551 -0.02573 -0.00302 0.01118 2 1PX -0.18007 0.01452 -0.22817 0.10379 0.31183 3 1PY 0.37163 -0.00274 -0.02205 0.09996 0.01338 4 1PZ -0.09908 0.05650 0.24911 -0.08424 -0.21385 5 2 C 1S -0.06761 0.00406 0.02857 0.00639 -0.01311 6 1PX -0.17137 -0.02192 0.18134 0.17335 -0.31698 7 1PY -0.37145 -0.00679 0.02914 -0.09635 -0.00135 8 1PZ -0.11849 -0.05618 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C -0.173169 6 C -0.096713 7 H 0.129276 8 H 0.141467 9 H 0.132542 10 H 0.143887 11 H 0.143373 12 H 0.131947 13 H 0.142357 14 H 0.128816 15 C 0.005139 16 C 0.005751 17 C 0.213380 18 H 0.175286 19 H 0.175277 20 H 0.126285 21 H 0.128077 22 O -0.425561 23 O -0.425532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006129 2 C 0.008125 3 C 0.034764 4 C -0.032561 5 C -0.029795 6 C 0.035235 15 C 0.180426 16 C 0.181028 17 C 0.467742 22 O -0.425561 23 O -0.425532 APT charges: 1 1 C -0.265504 2 C -0.262158 3 C -0.097778 4 C -0.176448 5 C -0.173169 6 C -0.096713 7 H 0.129276 8 H 0.141467 9 H 0.132542 10 H 0.143887 11 H 0.143373 12 H 0.131947 13 H 0.142357 14 H 0.128816 15 C 0.005139 16 C 0.005751 17 C 0.213380 18 H 0.175286 19 H 0.175277 20 H 0.126285 21 H 0.128077 22 O -0.425561 23 O -0.425532 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006129 2 C 0.008125 3 C 0.034764 4 C -0.032561 5 C -0.029795 6 C 0.035235 15 C 0.180426 16 C 0.181028 17 C 0.467742 22 O -0.425561 23 O -0.425532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1439 Y= 0.0108 Z= -0.8202 Tot= 1.4076 N-N= 3.822872424200D+02 E-N=-6.883312981121D+02 KE=-3.754157355707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165780 -1.024614 2 O -1.088988 -1.119409 3 O -1.057525 -0.868542 4 O -0.965112 -0.974070 5 O -0.954218 -0.963873 6 O -0.946834 -0.985601 7 O -0.867865 -0.803168 8 O -0.801694 -0.740948 9 O -0.789129 -0.814003 10 O -0.764828 -0.794300 11 O -0.658282 -0.634093 12 O -0.634743 -0.608031 13 O -0.622113 -0.601739 14 O -0.602091 -0.640276 15 O -0.583523 -0.555197 16 O -0.567761 -0.543664 17 O -0.552677 -0.507842 18 O -0.529188 -0.499374 19 O -0.504096 -0.528444 20 O -0.498875 -0.488927 21 O -0.493394 -0.492634 22 O -0.486301 -0.342256 23 O -0.463860 -0.417226 24 O -0.462329 -0.469277 25 O -0.443667 -0.404667 26 O -0.429934 -0.448649 27 O -0.422623 -0.444072 28 O -0.389340 -0.382391 29 O -0.310922 -0.371731 30 O -0.298479 -0.301769 31 V 0.016907 -0.290637 32 V 0.018756 -0.294534 33 V 0.061188 -0.190444 34 V 0.083436 -0.151152 35 V 0.089979 -0.257225 36 V 0.113430 -0.133736 37 V 0.143978 -0.214556 38 V 0.148035 -0.228098 39 V 0.162500 -0.157689 40 V 0.168198 -0.156408 41 V 0.173054 -0.220548 42 V 0.184457 -0.198945 43 V 0.184863 -0.270572 44 V 0.189253 -0.269454 45 V 0.192260 -0.245717 46 V 0.202076 -0.224403 47 V 0.207576 -0.258784 48 V 0.208382 -0.240594 49 V 0.212780 -0.253389 50 V 0.217890 -0.270348 51 V 0.220810 -0.263878 52 V 0.227095 -0.263349 53 V 0.230528 -0.260162 54 V 0.235726 -0.243985 55 V 0.240202 -0.239968 56 V 0.241567 -0.217371 Total kinetic energy from orbitals=-3.754157355707D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.733 -0.391 82.545 0.189 0.065 68.195 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150013 0.000226232 -0.000535950 2 6 -0.001812140 0.000057631 0.001127559 3 6 0.013551424 0.013611330 -0.022573333 4 6 -0.007799256 -0.014599123 0.022872305 5 6 0.001132301 -0.001216832 -0.002992528 6 6 0.001417580 -0.000089912 0.004447713 7 1 0.000016883 0.000005549 -0.000013377 8 1 -0.000475965 0.000149821 0.000049143 9 1 0.000188756 0.001388637 -0.001156678 10 1 -0.001075642 -0.000142451 0.001535079 11 1 -0.000038820 0.000984049 -0.000241400 12 1 -0.000044820 -0.000003469 -0.000078742 13 1 -0.000066613 -0.000074360 0.000045781 14 1 -0.000540933 0.000171262 0.000672526 15 6 -0.002401797 0.003436961 -0.001920470 16 6 -0.003397199 -0.003857870 -0.002413283 17 6 0.000003006 -0.000044061 0.000000495 18 1 0.000372552 -0.000099280 0.000401648 19 1 0.000564645 0.000128104 0.000653705 20 1 0.000012671 0.000006374 0.000007519 21 1 -0.000007188 -0.000004293 0.000007433 22 8 0.000343860 0.000062864 -0.000012672 23 8 0.000206709 -0.000097163 0.000117529 ------------------------------------------------------------------- Cartesian Forces: Max 0.022872305 RMS 0.005075800 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025563438 RMS 0.002256908 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08753 0.00113 0.00286 0.00402 0.00504 Eigenvalues --- 0.01068 0.01204 0.01354 0.01716 0.01950 Eigenvalues --- 0.02245 0.02376 0.02478 0.02949 0.02987 Eigenvalues --- 0.03054 0.03243 0.03313 0.03744 0.04020 Eigenvalues --- 0.04609 0.04680 0.05605 0.05662 0.05802 Eigenvalues --- 0.06565 0.06633 0.06834 0.07076 0.07166 Eigenvalues --- 0.07842 0.08533 0.08904 0.09329 0.10244 Eigenvalues --- 0.10463 0.10654 0.11436 0.14472 0.20081 Eigenvalues --- 0.23768 0.24379 0.24548 0.25137 0.25177 Eigenvalues --- 0.25211 0.26368 0.26399 0.26782 0.26857 Eigenvalues --- 0.27055 0.27686 0.28273 0.31216 0.32331 Eigenvalues --- 0.32484 0.33794 0.35051 0.37661 0.42078 Eigenvalues --- 0.50975 0.53298 0.61165 Eigenvectors required to have negative eigenvalues: R16 R10 R17 R11 D67 1 0.59485 0.58659 -0.15304 0.15150 0.14417 D69 R13 R8 D73 D76 1 -0.14281 -0.13531 -0.12068 -0.11422 0.11337 RFO step: Lambda0=2.003115868D-05 Lambda=-1.51858131D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00417865 RMS(Int)= 0.00001903 Iteration 2 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91503 0.00106 0.00000 0.00000 0.00001 2.91504 R2 2.85357 0.00134 0.00000 0.00042 0.00042 2.85399 R3 2.08945 0.00001 0.00000 -0.00004 -0.00004 2.08942 R4 2.10005 -0.00002 0.00000 -0.00007 -0.00007 2.09998 R5 2.86730 -0.00359 0.00000 -0.01335 -0.01335 2.85395 R6 2.10003 -0.00035 0.00000 -0.00004 -0.00004 2.09999 R7 2.08943 -0.00054 0.00000 -0.00006 -0.00006 2.08937 R8 2.57003 0.02556 0.00000 0.04962 0.04961 2.61964 R9 2.05840 0.00145 0.00000 0.00013 0.00013 2.05853 R10 4.04859 0.00302 0.00000 0.00059 0.00060 4.04918 R11 2.67340 -0.00248 0.00000 -0.01261 -0.01262 2.66078 R12 2.05224 0.00154 0.00000 0.00032 0.00032 2.05256 R13 2.62342 -0.00115 0.00000 0.00056 0.00056 2.62398 R14 2.05230 -0.00066 0.00000 -0.00019 -0.00019 2.05211 R15 2.05827 0.00002 0.00000 0.00017 0.00017 2.05843 R16 4.05063 0.00315 0.00000 -0.00940 -0.00941 4.04122 R17 2.64437 -0.00173 0.00000 0.00041 0.00041 2.64478 R18 2.02800 -0.00009 0.00000 0.00034 0.00034 2.02834 R19 2.66701 -0.00019 0.00000 0.00063 0.00063 2.66764 R20 2.02823 -0.00019 0.00000 -0.00016 -0.00016 2.02807 R21 2.66753 -0.00020 0.00000 -0.00051 -0.00050 2.66702 R22 2.07465 0.00001 0.00000 0.00000 0.00000 2.07465 R23 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R24 2.74578 0.00015 0.00000 0.00021 0.00021 2.74599 R25 2.74600 -0.00002 0.00000 -0.00026 -0.00026 2.74574 A1 1.96891 0.00146 0.00000 -0.00030 -0.00030 1.96861 A2 1.92719 -0.00102 0.00000 0.00000 0.00000 1.92718 A3 1.90600 0.00020 0.00000 0.00016 0.00016 1.90616 A4 1.93896 -0.00009 0.00000 0.00004 0.00004 1.93900 A5 1.87872 -0.00085 0.00000 0.00006 0.00005 1.87877 A6 1.83853 0.00023 0.00000 0.00008 0.00008 1.83861 A7 1.96209 0.00034 0.00000 0.00647 0.00647 1.96856 A8 1.90601 0.00000 0.00000 0.00010 0.00009 1.90610 A9 1.92717 0.00035 0.00000 0.00006 0.00008 1.92725 A10 1.87823 0.00009 0.00000 0.00045 0.00044 1.87868 A11 1.94653 -0.00093 0.00000 -0.00743 -0.00743 1.93910 A12 1.83859 0.00015 0.00000 0.00005 0.00004 1.83863 A13 2.10234 -0.00137 0.00000 -0.00708 -0.00708 2.09526 A14 2.00852 0.00026 0.00000 0.00665 0.00664 2.01516 A15 1.65773 0.00006 0.00000 0.00345 0.00341 1.66114 A16 2.09642 0.00139 0.00000 0.00062 0.00063 2.09705 A17 1.70954 -0.00112 0.00000 -0.00734 -0.00734 1.70220 A18 1.70864 0.00040 0.00000 0.00390 0.00388 1.71252 A19 2.06901 -0.00416 0.00000 -0.00806 -0.00806 2.06095 A20 2.10992 0.00308 0.00000 0.00038 0.00038 2.11030 A21 2.08831 0.00100 0.00000 0.00761 0.00762 2.09592 A22 2.05144 0.00238 0.00000 0.00818 0.00818 2.05962 A23 2.10560 -0.00190 0.00000 -0.00828 -0.00829 2.09731 A24 2.10992 -0.00045 0.00000 0.00019 0.00019 2.11011 A25 2.09466 0.00155 0.00000 -0.00087 -0.00086 2.09380 A26 2.01612 0.00009 0.00000 -0.00013 -0.00013 2.01599 A27 1.66188 -0.00202 0.00000 0.00139 0.00138 1.66327 A28 2.09671 -0.00161 0.00000 -0.00033 -0.00034 2.09637 A29 1.70173 0.00156 0.00000 0.00159 0.00158 1.70332 A30 1.71222 0.00033 0.00000 0.00024 0.00025 1.71247 A31 1.88211 0.00111 0.00000 0.00100 0.00098 1.88309 A32 1.53227 -0.00017 0.00000 0.00276 0.00277 1.53504 A33 1.77882 -0.00115 0.00000 0.00069 0.00069 1.77951 A34 2.30002 -0.00084 0.00000 -0.00148 -0.00149 2.29853 A35 1.90635 0.00070 0.00000 -0.00045 -0.00044 1.90591 A36 1.94746 0.00009 0.00000 -0.00057 -0.00058 1.94689 A37 1.87941 0.00014 0.00000 0.00256 0.00255 1.88197 A38 1.54052 -0.00097 0.00000 -0.00713 -0.00713 1.53339 A39 1.77548 0.00056 0.00000 0.00336 0.00336 1.77884 A40 2.29908 0.00015 0.00000 0.00048 0.00047 2.29956 A41 1.90604 -0.00002 0.00000 0.00025 0.00025 1.90629 A42 1.94709 0.00009 0.00000 0.00033 0.00034 1.94743 A43 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03077 A44 1.89750 0.00010 0.00000 -0.00016 -0.00016 1.89734 A45 1.89731 0.00008 0.00000 0.00022 0.00022 1.89754 A46 1.88614 -0.00004 0.00000 -0.00007 -0.00007 1.88607 A47 1.88611 -0.00001 0.00000 0.00001 0.00001 1.88612 A48 1.85873 -0.00015 0.00000 0.00000 0.00000 1.85873 A49 1.86977 -0.00008 0.00000 0.00006 0.00007 1.86983 A50 1.86979 -0.00048 0.00000 0.00005 0.00004 1.86983 D1 0.00407 -0.00066 0.00000 -0.00230 -0.00231 0.00176 D2 2.08739 -0.00033 0.00000 0.00243 0.00243 2.08982 D3 -2.18198 0.00004 0.00000 0.00258 0.00257 -2.17941 D4 2.18525 -0.00048 0.00000 -0.00248 -0.00248 2.18277 D5 -2.01461 -0.00015 0.00000 0.00225 0.00225 -2.01236 D6 -0.00080 0.00022 0.00000 0.00240 0.00240 0.00160 D7 -2.08419 -0.00066 0.00000 -0.00229 -0.00229 -2.08648 D8 -0.00087 -0.00033 0.00000 0.00244 0.00244 0.00157 D9 2.01295 0.00004 0.00000 0.00259 0.00259 2.01553 D10 -0.58784 -0.00113 0.00000 -0.00229 -0.00229 -0.59013 D11 2.96118 -0.00083 0.00000 0.00118 0.00118 2.96236 D12 1.18858 -0.00020 0.00000 0.00024 0.00023 1.18881 D13 -2.76260 -0.00081 0.00000 -0.00209 -0.00209 -2.76469 D14 0.78642 -0.00051 0.00000 0.00138 0.00138 0.78780 D15 -0.98618 0.00012 0.00000 0.00043 0.00043 -0.98575 D16 1.51610 -0.00055 0.00000 -0.00224 -0.00224 1.51386 D17 -1.21807 -0.00025 0.00000 0.00124 0.00124 -1.21684 D18 -2.99067 0.00038 0.00000 0.00029 0.00028 -2.99038 D19 0.58744 -0.00089 0.00000 0.00003 0.00003 0.58747 D20 -2.96236 0.00018 0.00000 0.00082 0.00081 -2.96155 D21 -1.19727 0.00070 0.00000 0.00809 0.00810 -1.18917 D22 -1.51201 -0.00115 0.00000 -0.00434 -0.00434 -1.51635 D23 1.22138 -0.00009 0.00000 -0.00355 -0.00356 1.21781 D24 2.98647 0.00044 0.00000 0.00372 0.00372 2.99019 D25 2.76287 -0.00089 0.00000 -0.00069 -0.00070 2.76217 D26 -0.78693 0.00017 0.00000 0.00010 0.00008 -0.78684 D27 0.97816 0.00070 0.00000 0.00737 0.00737 0.98553 D28 -0.61911 0.00045 0.00000 0.00125 0.00124 -0.61786 D29 2.71409 0.00081 0.00000 0.00081 0.00080 2.71490 D30 2.95113 -0.00036 0.00000 -0.00084 -0.00084 2.95029 D31 0.00115 0.00000 0.00000 -0.00128 -0.00128 -0.00013 D32 1.13654 -0.00053 0.00000 -0.00102 -0.00100 1.13554 D33 -1.81344 -0.00017 0.00000 -0.00146 -0.00144 -1.81489 D34 1.12725 -0.00087 0.00000 -0.00950 -0.00952 1.11774 D35 -1.20402 -0.00067 0.00000 -0.00776 -0.00777 -1.21178 D36 3.13023 -0.00058 0.00000 -0.00676 -0.00676 3.12347 D37 -0.99731 0.00074 0.00000 -0.00159 -0.00160 -0.99891 D38 2.95461 0.00094 0.00000 0.00015 0.00015 2.95476 D39 1.00567 0.00102 0.00000 0.00115 0.00116 1.00683 D40 -3.12770 -0.00053 0.00000 -0.00137 -0.00137 -3.12907 D41 0.82422 -0.00033 0.00000 0.00037 0.00038 0.82460 D42 -1.12472 -0.00025 0.00000 0.00137 0.00138 -1.12333 D43 0.00052 0.00008 0.00000 -0.00149 -0.00149 -0.00097 D44 -2.95019 -0.00005 0.00000 -0.00204 -0.00204 -2.95223 D45 2.95294 -0.00003 0.00000 -0.00185 -0.00185 2.95109 D46 0.00223 -0.00017 0.00000 -0.00240 -0.00240 -0.00017 D47 0.61796 -0.00051 0.00000 0.00194 0.00193 0.61989 D48 -2.94990 -0.00038 0.00000 -0.00166 -0.00166 -2.95156 D49 -1.13589 0.00055 0.00000 -0.00047 -0.00046 -1.13635 D50 -2.71501 -0.00054 0.00000 0.00151 0.00151 -2.71350 D51 0.00031 -0.00041 0.00000 -0.00208 -0.00208 -0.00176 D52 1.81432 0.00052 0.00000 -0.00089 -0.00088 1.81344 D53 -1.11654 0.00060 0.00000 -0.00004 -0.00004 -1.11658 D54 1.21306 -0.00009 0.00000 -0.00027 -0.00027 1.21279 D55 -3.12239 -0.00008 0.00000 -0.00024 -0.00024 -3.12263 D56 0.99956 0.00206 0.00000 -0.00034 -0.00033 0.99923 D57 -2.95403 0.00136 0.00000 -0.00057 -0.00056 -2.95459 D58 -1.00629 0.00138 0.00000 -0.00054 -0.00053 -1.00682 D59 3.12919 0.00086 0.00000 -0.00024 -0.00023 3.12896 D60 -0.82440 0.00017 0.00000 -0.00046 -0.00046 -0.82486 D61 1.12333 0.00018 0.00000 -0.00043 -0.00043 1.12290 D62 -0.00611 0.00139 0.00000 0.00554 0.00555 -0.00055 D63 1.80885 0.00020 0.00000 -0.00196 -0.00196 1.80689 D64 -1.92061 0.00068 0.00000 0.00030 0.00031 -1.92030 D65 -1.81233 0.00098 0.00000 0.00136 0.00137 -1.81095 D66 0.00263 -0.00020 0.00000 -0.00614 -0.00614 -0.00351 D67 2.55636 0.00027 0.00000 -0.00388 -0.00387 2.55248 D68 1.91372 0.00092 0.00000 0.00662 0.00663 1.92035 D69 -2.55450 -0.00026 0.00000 -0.00088 -0.00088 -2.55539 D70 -0.00078 0.00021 0.00000 0.00138 0.00138 0.00060 D71 1.89206 0.00070 0.00000 -0.00011 -0.00012 1.89194 D72 -0.09589 -0.00027 0.00000 -0.00139 -0.00139 -0.09728 D73 -2.77915 0.00007 0.00000 0.00307 0.00307 -2.77608 D74 -1.88608 -0.00047 0.00000 -0.00538 -0.00538 -1.89146 D75 0.09713 -0.00006 0.00000 -0.00082 -0.00082 0.09632 D76 2.77751 0.00034 0.00000 0.00102 0.00102 2.77853 D77 1.88864 -0.00003 0.00000 0.00013 0.00013 1.88877 D78 -2.17575 0.00001 0.00000 -0.00004 -0.00004 -2.17579 D79 -0.15290 -0.00009 0.00000 -0.00006 -0.00006 -0.15295 D80 -1.88923 0.00010 0.00000 0.00094 0.00094 -1.88829 D81 2.17531 0.00005 0.00000 0.00080 0.00080 2.17611 D82 0.15244 0.00018 0.00000 0.00087 0.00087 0.15331 Item Value Threshold Converged? Maximum Force 0.025563 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.022469 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy=-7.522652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080978 -0.769425 -0.575214 2 6 0 2.080402 0.773146 -0.573410 3 6 0 0.990259 1.356737 0.293686 4 6 0 0.600540 0.703342 1.452520 5 6 0 0.600383 -0.704680 1.451492 6 6 0 0.989751 -1.355921 0.288588 7 1 0 2.019333 -1.153995 -1.610018 8 1 0 3.054047 1.138723 -0.181897 9 1 0 0.835719 2.430285 0.192477 10 1 0 0.138710 1.247318 2.271399 11 1 0 0.139041 -1.250930 2.268817 12 1 0 0.836108 -2.429393 0.185764 13 1 0 3.054256 -1.135254 -0.183036 14 1 0 2.016815 1.160153 -1.607159 15 6 0 -0.621079 -0.699792 -0.955599 16 6 0 -0.622399 0.699765 -0.954929 17 6 0 -2.403694 -0.002059 0.328098 18 1 0 -0.294788 -1.413104 -1.688268 19 1 0 -0.295234 1.415122 -1.685000 20 1 0 -2.237476 -0.002573 1.413300 21 1 0 -3.449221 -0.002435 -0.004498 22 8 0 -1.749581 1.163020 -0.243097 23 8 0 -1.748224 -1.165457 -0.244632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542573 0.000000 3 C 2.542680 1.510247 0.000000 4 C 2.910747 2.509832 1.386254 0.000000 5 C 2.510755 2.911126 2.396238 1.408023 0.000000 6 C 1.510268 2.542732 2.712663 2.397246 1.388549 7 H 1.105673 2.189100 3.314642 3.852507 3.404136 8 H 2.177749 1.111267 2.129068 2.980028 3.476573 9 H 3.518262 2.209509 1.089326 2.150662 3.386518 10 H 3.992852 3.476773 2.156029 1.086168 2.166953 11 H 3.477281 3.992996 3.380184 2.167603 1.085931 12 H 2.210041 3.518646 3.790803 3.387358 2.152270 13 H 1.111263 2.177791 3.270683 3.475083 2.979693 14 H 2.189132 1.105647 2.169257 3.402374 3.852172 15 C 2.729588 3.100583 2.895934 3.043054 2.699274 16 C 3.100154 2.730582 2.142736 2.700260 3.042783 17 C 4.638654 4.639049 3.656012 3.284408 3.283317 18 H 2.701384 3.415278 3.640261 3.891723 3.340851 19 H 3.413247 2.700262 2.360318 3.339622 3.890151 20 H 4.815735 4.815894 3.676892 2.924755 2.923672 21 H 5.612227 5.612657 4.652445 4.361375 4.360315 22 O 4.303235 3.863920 2.798640 2.934194 3.447067 23 O 3.863796 4.304028 3.761720 3.448105 2.933446 6 7 8 9 10 6 C 0.000000 7 H 2.169220 0.000000 8 H 3.271991 2.892528 0.000000 9 H 3.790557 4.182941 2.594084 0.000000 10 H 3.381222 4.936440 3.811778 2.491416 0.000000 11 H 2.157786 4.311641 4.495965 4.283444 2.498249 12 H 1.089275 2.500298 4.217331 4.859682 4.284208 13 H 2.129156 1.762865 2.273977 4.216158 4.494587 14 H 3.313510 2.314151 1.762862 2.499383 4.310232 15 C 2.138522 2.757959 4.181543 3.638368 3.844741 16 C 2.893304 3.293071 3.782397 2.537193 3.359806 17 C 3.653761 4.964516 5.598966 4.053206 3.435284 18 H 2.358234 2.329896 4.471652 4.425707 4.790066 19 H 3.636607 3.458786 3.681495 2.415478 3.983662 20 H 3.675802 5.346648 5.643353 4.105330 2.818655 21 H 4.649978 5.814539 6.605014 4.931291 4.428864 22 O 3.759215 4.630523 4.804080 2.911951 3.145702 23 O 2.795909 4.007356 5.326818 4.449403 3.963888 11 12 13 14 15 11 H 0.000000 12 H 2.492747 0.000000 13 H 3.810963 2.594415 0.000000 14 H 4.935843 4.182521 2.893666 0.000000 15 C 3.358332 2.533303 3.780816 3.292782 0.000000 16 C 3.844157 3.635939 4.181018 2.757320 1.399558 17 C 3.433886 4.050744 5.597732 4.963553 2.304870 18 H 3.984097 2.413247 3.682257 3.460020 1.073352 19 H 4.788434 4.422667 4.469832 2.327368 2.260765 20 H 2.817470 4.104049 5.642135 5.345475 2.951362 21 H 4.427452 4.928526 6.603815 5.813578 3.064194 22 O 3.962798 4.446925 5.325648 4.005797 2.291560 23 O 3.144281 2.908874 4.802970 4.630385 1.411657 16 17 18 19 20 16 C 0.000000 17 C 2.304718 0.000000 18 H 2.260383 3.241029 0.000000 19 H 1.073208 3.241384 2.828228 0.000000 20 H 2.951316 1.097858 3.922163 3.921942 0.000000 21 H 3.063874 1.097154 3.843893 3.844631 1.865068 22 O 1.411329 1.453113 3.292622 2.063435 2.083340 23 O 2.291519 1.452982 2.063466 3.293209 2.083364 21 22 23 21 H 0.000000 22 O 2.074606 0.000000 23 O 2.074530 2.328478 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080109 0.773046 -0.573119 2 6 0 -2.081228 -0.769525 -0.575193 3 6 0 -0.991655 -1.356491 0.290340 4 6 0 -0.601124 -0.706440 1.450780 5 6 0 -0.599420 0.701579 1.453292 6 6 0 -0.988167 1.356169 0.292062 7 1 0 -2.018127 1.160148 -1.606958 8 1 0 -3.055242 -1.135015 -0.184517 9 1 0 -0.838303 -2.429950 0.186420 10 1 0 -0.139824 -1.252979 2.268251 11 1 0 -0.137411 1.245265 2.271949 12 1 0 -0.833354 2.429726 0.191924 13 1 0 -3.052953 1.138956 -0.179940 14 1 0 -2.018151 -1.154002 -1.609917 15 6 0 0.621838 0.701401 -0.953907 16 6 0 0.621621 -0.698154 -0.956756 17 6 0 2.403791 -0.001515 0.327881 18 1 0 0.296271 1.416911 -1.684753 19 1 0 0.293611 -1.411313 -1.688595 20 1 0 2.237663 -0.003546 1.413095 21 1 0 3.449291 -0.001451 -0.004803 22 8 0 1.748352 -1.164435 -0.246187 23 8 0 1.749553 1.164039 -0.241867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539665 1.0819064 0.9946223 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1813393235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001574 -0.000314 0.000657 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614962205833E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008376 -0.000006133 -0.000004858 2 6 0.000075038 -0.000053532 0.000015155 3 6 0.000540955 0.001049224 -0.001899493 4 6 -0.000618146 -0.001059190 0.001862820 5 6 -0.000009324 0.000026985 0.000050046 6 6 -0.000068575 -0.000010536 -0.000129773 7 1 0.000000373 -0.000000050 0.000000911 8 1 0.000008022 0.000000197 -0.000008795 9 1 -0.000000935 0.000051339 -0.000021974 10 1 -0.000021968 0.000015264 0.000048953 11 1 0.000004063 -0.000003040 0.000010890 12 1 0.000010910 -0.000002447 0.000004998 13 1 0.000000660 0.000001662 0.000000657 14 1 -0.000003820 0.000004687 -0.000004725 15 6 0.000101018 -0.000108065 0.000059489 16 6 0.000003862 0.000087232 0.000043289 17 6 -0.000000750 -0.000000262 -0.000001966 18 1 -0.000016390 0.000003978 -0.000019373 19 1 -0.000001872 0.000002337 -0.000000806 20 1 0.000000150 0.000000407 -0.000000285 21 1 0.000000483 -0.000000067 0.000000156 22 8 -0.000002652 -0.000003109 0.000001833 23 8 -0.000009479 0.000003121 -0.000007151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001899493 RMS 0.000381682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001998079 RMS 0.000170906 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08891 0.00122 0.00317 0.00435 0.00504 Eigenvalues --- 0.01068 0.01206 0.01354 0.01716 0.01950 Eigenvalues --- 0.02245 0.02376 0.02478 0.02950 0.02989 Eigenvalues --- 0.03057 0.03242 0.03328 0.03748 0.04031 Eigenvalues --- 0.04609 0.04688 0.05602 0.05664 0.05797 Eigenvalues --- 0.06569 0.06633 0.06838 0.07078 0.07167 Eigenvalues --- 0.07880 0.08533 0.08904 0.09328 0.10244 Eigenvalues --- 0.10461 0.10653 0.11435 0.14487 0.20073 Eigenvalues --- 0.23768 0.24378 0.24545 0.25137 0.25176 Eigenvalues --- 0.25211 0.26369 0.26397 0.26782 0.26855 Eigenvalues --- 0.27041 0.27683 0.28273 0.31216 0.32331 Eigenvalues --- 0.32479 0.33805 0.34886 0.37665 0.41969 Eigenvalues --- 0.50690 0.52586 0.58943 Eigenvectors required to have negative eigenvalues: R16 R10 R17 R11 D67 1 0.59288 0.58678 -0.15407 0.15315 0.14302 D69 R13 R8 D73 D76 1 -0.14208 -0.13668 -0.13128 -0.11371 0.11268 RFO step: Lambda0=1.782468775D-06 Lambda=-9.31161580D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056352 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91504 0.00009 0.00000 -0.00003 -0.00003 2.91501 R2 2.85399 0.00012 0.00000 -0.00024 -0.00024 2.85375 R3 2.08942 0.00000 0.00000 0.00003 0.00003 2.08944 R4 2.09998 0.00000 0.00000 0.00004 0.00004 2.10003 R5 2.85395 0.00003 0.00000 -0.00031 -0.00031 2.85365 R6 2.09999 0.00000 0.00000 0.00004 0.00004 2.10003 R7 2.08937 0.00001 0.00000 0.00009 0.00009 2.08946 R8 2.61964 0.00200 0.00000 0.00354 0.00354 2.62318 R9 2.05853 0.00005 0.00000 -0.00022 -0.00022 2.05831 R10 4.04918 -0.00005 0.00000 0.00061 0.00061 4.04979 R11 2.66078 -0.00014 0.00000 -0.00010 -0.00010 2.66067 R12 2.05256 0.00005 0.00000 -0.00025 -0.00025 2.05231 R13 2.62398 0.00021 0.00000 -0.00028 -0.00028 2.62369 R14 2.05211 0.00001 0.00000 0.00013 0.00013 2.05225 R15 2.05843 0.00000 0.00000 -0.00006 -0.00006 2.05838 R16 4.04122 -0.00002 0.00000 0.00468 0.00468 4.04590 R17 2.64478 0.00011 0.00000 -0.00038 -0.00038 2.64440 R18 2.02834 0.00001 0.00000 -0.00015 -0.00015 2.02819 R19 2.66764 -0.00001 0.00000 -0.00021 -0.00021 2.66744 R20 2.02807 0.00000 0.00000 -0.00001 -0.00001 2.02805 R21 2.66702 -0.00001 0.00000 0.00007 0.00007 2.66709 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R24 2.74599 0.00003 0.00000 -0.00002 -0.00002 2.74597 R25 2.74574 0.00003 0.00000 0.00008 0.00008 2.74582 A1 1.96861 0.00015 0.00000 0.00025 0.00025 1.96885 A2 1.92718 -0.00010 0.00000 -0.00005 -0.00005 1.92714 A3 1.90616 0.00001 0.00000 -0.00010 -0.00010 1.90606 A4 1.93900 -0.00002 0.00000 -0.00003 -0.00003 1.93897 A5 1.87877 -0.00007 0.00000 -0.00006 -0.00006 1.87872 A6 1.83861 0.00002 0.00000 -0.00004 -0.00004 1.83857 A7 1.96856 -0.00002 0.00000 0.00035 0.00035 1.96891 A8 1.90610 0.00000 0.00000 -0.00004 -0.00004 1.90606 A9 1.92725 0.00001 0.00000 -0.00012 -0.00012 1.92713 A10 1.87868 0.00004 0.00000 0.00009 0.00009 1.87876 A11 1.93910 -0.00003 0.00000 -0.00020 -0.00020 1.93890 A12 1.83863 -0.00001 0.00000 -0.00010 -0.00010 1.83853 A13 2.09526 -0.00010 0.00000 -0.00055 -0.00055 2.09470 A14 2.01516 0.00005 0.00000 0.00083 0.00083 2.01600 A15 1.66114 0.00001 0.00000 0.00079 0.00079 1.66193 A16 2.09705 0.00006 0.00000 -0.00037 -0.00037 2.09668 A17 1.70220 -0.00006 0.00000 -0.00037 -0.00037 1.70183 A18 1.71252 0.00003 0.00000 -0.00016 -0.00016 1.71236 A19 2.06095 -0.00030 0.00000 -0.00060 -0.00060 2.06035 A20 2.11030 0.00016 0.00000 -0.00036 -0.00036 2.10995 A21 2.09592 0.00013 0.00000 0.00092 0.00092 2.09684 A22 2.05962 0.00013 0.00000 0.00056 0.00056 2.06018 A23 2.09731 -0.00007 0.00000 -0.00032 -0.00032 2.09699 A24 2.11011 -0.00006 0.00000 -0.00018 -0.00018 2.10993 A25 2.09380 0.00013 0.00000 0.00051 0.00051 2.09431 A26 2.01599 -0.00001 0.00000 0.00000 -0.00001 2.01598 A27 1.66327 -0.00013 0.00000 -0.00066 -0.00066 1.66261 A28 2.09637 -0.00013 0.00000 0.00011 0.00011 2.09648 A29 1.70332 0.00011 0.00000 -0.00060 -0.00060 1.70272 A30 1.71247 0.00003 0.00000 -0.00022 -0.00022 1.71225 A31 1.88309 0.00009 0.00000 -0.00024 -0.00024 1.88286 A32 1.53504 0.00000 0.00000 -0.00119 -0.00119 1.53385 A33 1.77951 -0.00006 0.00000 -0.00065 -0.00065 1.77886 A34 2.29853 -0.00007 0.00000 0.00068 0.00068 2.29921 A35 1.90591 0.00002 0.00000 0.00017 0.00017 1.90608 A36 1.94689 0.00002 0.00000 0.00029 0.00029 1.94717 A37 1.88197 0.00001 0.00000 0.00026 0.00026 1.88222 A38 1.53339 -0.00005 0.00000 -0.00092 -0.00092 1.53247 A39 1.77884 0.00006 0.00000 0.00006 0.00006 1.77890 A40 2.29956 -0.00001 0.00000 0.00029 0.00029 2.29984 A41 1.90629 -0.00002 0.00000 0.00002 0.00002 1.90631 A42 1.94743 0.00002 0.00000 0.00005 0.00005 1.94747 A43 2.03077 0.00000 0.00000 0.00001 0.00001 2.03079 A44 1.89734 0.00000 0.00000 0.00000 0.00000 1.89734 A45 1.89754 0.00000 0.00000 -0.00005 -0.00005 1.89748 A46 1.88607 -0.00002 0.00000 0.00004 0.00004 1.88611 A47 1.88612 -0.00001 0.00000 0.00000 0.00000 1.88612 A48 1.85873 0.00003 0.00000 0.00000 0.00000 1.85873 A49 1.86983 -0.00001 0.00000 -0.00005 -0.00005 1.86978 A50 1.86983 -0.00003 0.00000 -0.00006 -0.00006 1.86977 D1 0.00176 -0.00005 0.00000 -0.00097 -0.00097 0.00079 D2 2.08982 -0.00001 0.00000 -0.00066 -0.00066 2.08915 D3 -2.17941 -0.00001 0.00000 -0.00087 -0.00087 -2.18028 D4 2.18277 -0.00004 0.00000 -0.00086 -0.00086 2.18191 D5 -2.01236 0.00000 0.00000 -0.00055 -0.00055 -2.01291 D6 0.00160 0.00000 0.00000 -0.00076 -0.00076 0.00084 D7 -2.08648 -0.00006 0.00000 -0.00099 -0.00099 -2.08747 D8 0.00157 -0.00002 0.00000 -0.00068 -0.00068 0.00089 D9 2.01553 -0.00002 0.00000 -0.00089 -0.00089 2.01464 D10 -0.59013 -0.00011 0.00000 0.00107 0.00107 -0.58906 D11 2.96236 -0.00006 0.00000 -0.00050 -0.00050 2.96186 D12 1.18881 -0.00003 0.00000 0.00007 0.00007 1.18888 D13 -2.76469 -0.00008 0.00000 0.00096 0.00096 -2.76373 D14 0.78780 -0.00003 0.00000 -0.00061 -0.00061 0.78719 D15 -0.98575 0.00000 0.00000 -0.00003 -0.00003 -0.98578 D16 1.51386 -0.00006 0.00000 0.00106 0.00106 1.51492 D17 -1.21684 -0.00001 0.00000 -0.00051 -0.00051 -1.21735 D18 -2.99038 0.00002 0.00000 0.00006 0.00006 -2.99032 D19 0.58747 -0.00002 0.00000 0.00024 0.00024 0.58771 D20 -2.96155 0.00001 0.00000 -0.00005 -0.00005 -2.96160 D21 -1.18917 0.00006 0.00000 0.00032 0.00032 -1.18885 D22 -1.51635 -0.00004 0.00000 0.00002 0.00002 -1.51634 D23 1.21781 -0.00001 0.00000 -0.00028 -0.00028 1.21753 D24 2.99019 0.00004 0.00000 0.00009 0.00009 2.99028 D25 2.76217 -0.00005 0.00000 0.00019 0.00019 2.76236 D26 -0.78684 -0.00001 0.00000 -0.00011 -0.00011 -0.78695 D27 0.98553 0.00004 0.00000 0.00027 0.00027 0.98580 D28 -0.61786 0.00001 0.00000 -0.00003 -0.00003 -0.61790 D29 2.71490 0.00003 0.00000 0.00010 0.00010 2.71500 D30 2.95029 -0.00003 0.00000 0.00000 0.00000 2.95030 D31 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D32 1.13554 -0.00004 0.00000 0.00053 0.00053 1.13607 D33 -1.81489 -0.00002 0.00000 0.00066 0.00066 -1.81422 D34 1.11774 -0.00009 0.00000 -0.00128 -0.00128 1.11646 D35 -1.21178 -0.00006 0.00000 -0.00127 -0.00127 -1.21306 D36 3.12347 -0.00008 0.00000 -0.00113 -0.00113 3.12234 D37 -0.99891 0.00002 0.00000 -0.00080 -0.00080 -0.99971 D38 2.95476 0.00005 0.00000 -0.00080 -0.00080 2.95396 D39 1.00683 0.00003 0.00000 -0.00066 -0.00066 1.00618 D40 -3.12907 -0.00003 0.00000 -0.00029 -0.00029 -3.12936 D41 0.82460 0.00000 0.00000 -0.00028 -0.00028 0.82431 D42 -1.12333 -0.00002 0.00000 -0.00014 -0.00014 -1.12347 D43 -0.00097 0.00002 0.00000 0.00062 0.00062 -0.00035 D44 -2.95223 0.00001 0.00000 0.00029 0.00029 -2.95193 D45 2.95109 0.00000 0.00000 0.00035 0.00035 2.95143 D46 -0.00017 -0.00001 0.00000 0.00002 0.00002 -0.00015 D47 0.61989 -0.00001 0.00000 -0.00111 -0.00111 0.61878 D48 -2.95156 -0.00003 0.00000 0.00052 0.00052 -2.95104 D49 -1.13635 0.00005 0.00000 -0.00009 -0.00009 -1.13644 D50 -2.71350 0.00000 0.00000 -0.00080 -0.00080 -2.71429 D51 -0.00176 -0.00002 0.00000 0.00083 0.00083 -0.00094 D52 1.81344 0.00005 0.00000 0.00022 0.00022 1.81367 D53 -1.11658 0.00003 0.00000 -0.00057 -0.00057 -1.11715 D54 1.21279 -0.00002 0.00000 -0.00039 -0.00039 1.21241 D55 -3.12263 0.00000 0.00000 -0.00038 -0.00038 -3.12301 D56 0.99923 0.00016 0.00000 -0.00031 -0.00031 0.99892 D57 -2.95459 0.00011 0.00000 -0.00012 -0.00012 -2.95471 D58 -1.00682 0.00013 0.00000 -0.00011 -0.00011 -1.00693 D59 3.12896 0.00006 0.00000 -0.00039 -0.00039 3.12856 D60 -0.82486 0.00001 0.00000 -0.00021 -0.00021 -0.82507 D61 1.12290 0.00003 0.00000 -0.00020 -0.00020 1.12270 D62 -0.00055 0.00010 0.00000 0.00098 0.00098 0.00043 D63 1.80689 0.00004 0.00000 0.00006 0.00006 1.80695 D64 -1.92030 0.00004 0.00000 0.00078 0.00078 -1.91952 D65 -1.81095 0.00004 0.00000 0.00257 0.00257 -1.80838 D66 -0.00351 -0.00002 0.00000 0.00165 0.00165 -0.00185 D67 2.55248 -0.00002 0.00000 0.00237 0.00237 2.55485 D68 1.92035 0.00008 0.00000 0.00019 0.00019 1.92054 D69 -2.55539 0.00002 0.00000 -0.00073 -0.00073 -2.55612 D70 0.00060 0.00002 0.00000 -0.00001 -0.00001 0.00059 D71 1.89194 0.00005 0.00000 -0.00022 -0.00022 1.89172 D72 -0.09728 -0.00003 0.00000 0.00029 0.00029 -0.09699 D73 -2.77608 0.00004 0.00000 -0.00173 -0.00173 -2.77781 D74 -1.89146 -0.00004 0.00000 -0.00060 -0.00060 -1.89205 D75 0.09632 0.00000 0.00000 -0.00027 -0.00027 0.09605 D76 2.77853 -0.00001 0.00000 0.00038 0.00038 2.77891 D77 1.88877 0.00000 0.00000 0.00039 0.00039 1.88916 D78 -2.17579 -0.00001 0.00000 0.00043 0.00043 -2.17536 D79 -0.15295 -0.00002 0.00000 0.00045 0.00045 -0.15250 D80 -1.88829 0.00000 0.00000 -0.00043 -0.00043 -1.88872 D81 2.17611 0.00001 0.00000 -0.00041 -0.00041 2.17570 D82 0.15331 0.00003 0.00000 -0.00045 -0.00045 0.15285 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001926 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-3.764556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081252 -0.769655 -0.574993 2 6 0 2.080769 0.772901 -0.573536 3 6 0 0.990540 1.357179 0.292706 4 6 0 0.600257 0.703142 1.453230 5 6 0 0.600459 -0.704825 1.451723 6 6 0 0.990634 -1.356183 0.289333 7 1 0 2.019171 -1.154411 -1.609715 8 1 0 3.054409 1.138473 -0.181943 9 1 0 0.835793 2.430593 0.191619 10 1 0 0.138309 1.247518 2.271604 11 1 0 0.138844 -1.251205 2.268901 12 1 0 0.836760 -2.429571 0.186305 13 1 0 3.054769 -1.135356 -0.183224 14 1 0 2.017574 1.159573 -1.607488 15 6 0 -0.621850 -0.699143 -0.956483 16 6 0 -0.623145 0.700214 -0.955136 17 6 0 -2.403968 -0.002221 0.328164 18 1 0 -0.294442 -1.412600 -1.688399 19 1 0 -0.295912 1.416141 -1.684606 20 1 0 -2.237609 -0.003321 1.413344 21 1 0 -3.449532 -0.002504 -0.004311 22 8 0 -1.749966 1.163181 -0.242477 23 8 0 -1.748468 -1.165326 -0.245236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542557 0.000000 3 C 2.542828 1.510085 0.000000 4 C 2.911385 2.510888 1.388128 0.000000 5 C 2.510882 2.911472 2.397362 1.407968 0.000000 6 C 1.510140 2.542821 2.713364 2.397471 1.388399 7 H 1.105686 2.189063 3.314419 3.852979 3.404009 8 H 2.177722 1.111288 2.129010 2.980967 3.476850 9 H 3.518586 2.209835 1.089212 2.152028 3.387343 10 H 3.993385 3.477532 2.157396 1.086037 2.167355 11 H 3.477438 3.993436 3.381479 2.167417 1.086002 12 H 2.209900 3.518628 3.791365 3.387466 2.152178 13 H 1.111286 2.177720 3.271129 3.476015 2.980277 14 H 2.189068 1.105697 2.169006 3.403690 3.852657 15 C 2.730800 3.101244 2.896332 3.044120 2.700653 16 C 3.101417 2.731676 2.143057 2.701286 3.043733 17 C 4.639164 4.639692 3.656762 3.284613 3.283690 18 H 2.701291 3.414815 3.639729 3.891874 3.340981 19 H 3.414652 2.701268 2.359703 3.340284 3.890827 20 H 4.815943 4.816493 3.678007 2.924751 2.923732 21 H 5.612822 5.613333 4.653085 4.361555 4.360701 22 O 4.304027 3.864771 2.799005 2.934384 3.447355 23 O 3.864201 4.304365 3.762257 3.448546 2.934141 6 7 8 9 10 6 C 0.000000 7 H 2.169098 0.000000 8 H 3.271785 2.892674 0.000000 9 H 3.791200 4.182995 2.594491 0.000000 10 H 3.381584 4.936754 3.812535 2.492486 0.000000 11 H 2.157604 4.311457 4.496412 4.284446 2.498725 12 H 1.089245 2.499963 4.217169 4.860167 4.284541 13 H 2.129021 1.762868 2.273829 4.216676 4.495554 14 H 3.313844 2.313986 1.762852 2.499777 4.311232 15 C 2.140996 2.758438 4.182299 3.638422 3.845501 16 C 2.895126 3.293926 3.783425 2.537274 3.360238 17 C 3.654866 4.964583 5.599578 4.053798 3.435401 18 H 2.359243 2.329304 4.471262 4.425159 4.790106 19 H 3.638326 3.460196 3.682356 2.414558 3.983538 20 H 3.676301 5.346407 5.643943 4.106379 2.818900 21 H 4.651209 5.814717 6.605652 4.931771 4.428877 22 O 3.760439 4.631087 4.804820 2.912203 3.145362 23 O 2.797296 4.007122 5.327206 4.449706 3.964369 11 12 13 14 15 11 H 0.000000 12 H 2.492557 0.000000 13 H 3.811687 2.594438 0.000000 14 H 4.936383 4.182579 2.893268 0.000000 15 C 3.359543 2.535328 3.782293 3.293204 0.000000 16 C 3.844877 3.637274 4.182370 2.758618 1.399358 17 C 3.433994 4.051478 5.598511 4.964529 2.304770 18 H 3.984220 2.414200 3.682340 3.459485 1.073274 19 H 4.788942 4.424110 4.471169 2.328947 2.260713 20 H 2.817219 4.104151 5.642677 5.346432 2.951427 21 H 4.427549 4.929431 6.604643 5.814624 3.063939 22 O 3.962813 4.447794 5.326562 4.007197 2.291440 23 O 3.144869 2.909973 4.803731 4.630762 1.411547 16 17 18 19 20 16 C 0.000000 17 C 2.304692 0.000000 18 H 2.260465 3.241265 0.000000 19 H 1.073200 3.241434 2.828744 0.000000 20 H 2.951466 1.097857 3.922088 3.922034 0.000000 21 H 3.063715 1.097153 3.844362 3.844641 1.865074 22 O 1.411363 1.453104 3.293006 2.063491 2.083330 23 O 2.291408 1.453025 2.063506 3.293277 2.083363 21 22 23 21 H 0.000000 22 O 2.074625 0.000000 23 O 2.074565 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080561 0.772551 -0.573510 2 6 0 -2.081465 -0.770005 -0.574982 3 6 0 -0.991752 -1.356907 0.290135 4 6 0 -0.600870 -0.705426 1.451894 5 6 0 -0.599805 0.702541 1.453061 6 6 0 -0.989407 1.356455 0.291915 7 1 0 -2.018146 1.159216 -1.607500 8 1 0 -3.055429 -1.135444 -0.184073 9 1 0 -0.837971 -2.430266 0.187008 10 1 0 -0.139402 -1.251770 2.269227 11 1 0 -0.137690 1.246953 2.271269 12 1 0 -0.834569 2.429899 0.190923 13 1 0 -3.053745 1.138382 -0.181035 14 1 0 -2.018629 -1.154769 -1.609668 15 6 0 0.622473 0.700333 -0.955167 16 6 0 0.622509 -0.699024 -0.956477 17 6 0 2.403977 -0.000629 0.328133 18 1 0 0.295698 1.415473 -1.685722 19 1 0 0.294625 -1.413270 -1.687301 20 1 0 2.237631 -0.001440 1.413314 21 1 0 3.449537 -0.000655 -0.004354 22 8 0 1.748921 -1.164356 -0.244713 23 8 0 1.749516 1.164152 -0.243049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533764 1.0814500 0.9942965 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1431497383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 0.000038 -0.000093 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615372663685E-02 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003285 0.000000818 0.000000020 2 6 -0.000000664 0.000002739 -0.000005786 3 6 0.000053856 0.000076203 -0.000119053 4 6 -0.000042093 -0.000064984 0.000128767 5 6 0.000001105 -0.000017843 -0.000008051 6 6 0.000021182 -0.000001757 0.000023075 7 1 -0.000000052 -0.000000084 -0.000000064 8 1 -0.000000698 -0.000000382 0.000001529 9 1 -0.000000133 0.000003247 -0.000002642 10 1 -0.000002500 0.000000035 0.000002611 11 1 -0.000000847 -0.000000567 -0.000001031 12 1 -0.000003379 0.000001499 -0.000001299 13 1 -0.000000205 -0.000000046 -0.000000005 14 1 0.000001091 -0.000000911 -0.000000437 15 6 -0.000025383 0.000019298 -0.000016389 16 6 -0.000007017 -0.000016841 -0.000009256 17 6 0.000000234 0.000000402 0.000000398 18 1 0.000003913 -0.000001356 0.000005646 19 1 0.000000476 -0.000000345 0.000000921 20 1 -0.000000086 -0.000000151 0.000000006 21 1 0.000000004 0.000000074 -0.000000046 22 8 0.000001327 0.000000816 0.000001064 23 8 0.000003153 0.000000137 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128767 RMS 0.000026567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138813 RMS 0.000012106 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08813 0.00126 0.00382 0.00491 0.00537 Eigenvalues --- 0.01068 0.01205 0.01359 0.01717 0.01949 Eigenvalues --- 0.02252 0.02378 0.02478 0.02950 0.02989 Eigenvalues --- 0.03057 0.03249 0.03334 0.03749 0.04041 Eigenvalues --- 0.04611 0.04692 0.05607 0.05662 0.05804 Eigenvalues --- 0.06569 0.06633 0.06835 0.07079 0.07169 Eigenvalues --- 0.07885 0.08533 0.08904 0.09328 0.10239 Eigenvalues --- 0.10459 0.10641 0.11435 0.14484 0.20071 Eigenvalues --- 0.23768 0.24376 0.24540 0.25137 0.25176 Eigenvalues --- 0.25211 0.26369 0.26393 0.26782 0.26853 Eigenvalues --- 0.27027 0.27679 0.28273 0.31216 0.32331 Eigenvalues --- 0.32468 0.33802 0.34814 0.37662 0.41905 Eigenvalues --- 0.50276 0.52140 0.58199 Eigenvectors required to have negative eigenvalues: R16 R10 R17 R11 D69 1 0.59160 0.59116 -0.15467 0.15304 -0.14244 D67 R13 R8 D76 D73 1 0.14002 -0.13696 -0.12438 0.11333 -0.11154 RFO step: Lambda0=5.415429355D-10 Lambda=-7.99089421D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025732 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91501 0.00001 0.00000 0.00001 0.00001 2.91502 R2 2.85375 0.00001 0.00000 -0.00005 -0.00005 2.85370 R3 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R4 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R5 2.85365 0.00000 0.00000 0.00000 0.00000 2.85364 R6 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R7 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R8 2.62318 0.00014 0.00000 0.00038 0.00038 2.62356 R9 2.05831 0.00000 0.00000 0.00000 0.00000 2.05832 R10 4.04979 0.00001 0.00000 -0.00112 -0.00112 4.04867 R11 2.66067 0.00000 0.00000 -0.00005 -0.00005 2.66063 R12 2.05231 0.00000 0.00000 -0.00003 -0.00003 2.05228 R13 2.62369 0.00000 0.00000 -0.00005 -0.00005 2.62364 R14 2.05225 0.00000 0.00000 0.00002 0.00002 2.05226 R15 2.05838 0.00000 0.00000 -0.00002 -0.00002 2.05835 R16 4.04590 0.00002 0.00000 0.00111 0.00111 4.04701 R17 2.64440 -0.00001 0.00000 0.00000 0.00000 2.64440 R18 2.02819 0.00000 0.00000 -0.00004 -0.00004 2.02815 R19 2.66744 0.00000 0.00000 -0.00010 -0.00010 2.66734 R20 2.02805 0.00000 0.00000 0.00004 0.00004 2.02809 R21 2.66709 0.00000 0.00000 0.00010 0.00010 2.66719 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R24 2.74597 0.00000 0.00000 -0.00004 -0.00004 2.74593 R25 2.74582 0.00000 0.00000 0.00004 0.00004 2.74586 A1 1.96885 0.00001 0.00000 0.00003 0.00003 1.96888 A2 1.92714 -0.00001 0.00000 0.00000 0.00000 1.92713 A3 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A4 1.93897 0.00000 0.00000 -0.00001 -0.00001 1.93896 A5 1.87872 -0.00001 0.00000 0.00000 0.00000 1.87872 A6 1.83857 0.00000 0.00000 -0.00001 -0.00001 1.83856 A7 1.96891 0.00000 0.00000 -0.00001 -0.00001 1.96890 A8 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A9 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A10 1.87876 0.00000 0.00000 -0.00001 -0.00001 1.87876 A11 1.93890 0.00000 0.00000 0.00002 0.00002 1.93892 A12 1.83853 0.00000 0.00000 0.00001 0.00001 1.83854 A13 2.09470 -0.00001 0.00000 -0.00014 -0.00014 2.09456 A14 2.01600 0.00000 0.00000 0.00005 0.00005 2.01605 A15 1.66193 0.00000 0.00000 0.00022 0.00022 1.66214 A16 2.09668 0.00001 0.00000 -0.00009 -0.00009 2.09659 A17 1.70183 0.00000 0.00000 0.00026 0.00026 1.70208 A18 1.71236 0.00000 0.00000 -0.00005 -0.00005 1.71231 A19 2.06035 -0.00002 0.00000 -0.00008 -0.00008 2.06027 A20 2.10995 0.00001 0.00000 -0.00004 -0.00004 2.10990 A21 2.09684 0.00001 0.00000 0.00011 0.00011 2.09695 A22 2.06018 0.00001 0.00000 0.00005 0.00005 2.06022 A23 2.09699 0.00000 0.00000 -0.00002 -0.00002 2.09697 A24 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A25 2.09431 0.00001 0.00000 0.00011 0.00011 2.09442 A26 2.01598 0.00000 0.00000 0.00003 0.00003 2.01601 A27 1.66261 -0.00001 0.00000 -0.00016 -0.00016 1.66245 A28 2.09648 -0.00001 0.00000 0.00004 0.00004 2.09651 A29 1.70272 0.00001 0.00000 -0.00026 -0.00026 1.70246 A30 1.71225 0.00000 0.00000 0.00000 0.00000 1.71225 A31 1.88286 0.00001 0.00000 -0.00019 -0.00019 1.88267 A32 1.53385 0.00000 0.00000 -0.00041 -0.00041 1.53344 A33 1.77886 -0.00001 0.00000 0.00003 0.00003 1.77889 A34 2.29921 0.00000 0.00000 0.00019 0.00019 2.29940 A35 1.90608 0.00000 0.00000 0.00006 0.00006 1.90615 A36 1.94717 0.00000 0.00000 0.00008 0.00008 1.94725 A37 1.88222 0.00000 0.00000 0.00020 0.00020 1.88242 A38 1.53247 0.00000 0.00000 0.00038 0.00038 1.53285 A39 1.77890 0.00000 0.00000 -0.00003 -0.00003 1.77887 A40 2.29984 0.00000 0.00000 -0.00018 -0.00018 2.29967 A41 1.90631 0.00000 0.00000 -0.00006 -0.00006 1.90625 A42 1.94747 0.00000 0.00000 -0.00008 -0.00008 1.94739 A43 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A44 1.89734 0.00000 0.00000 0.00004 0.00004 1.89739 A45 1.89748 0.00000 0.00000 -0.00004 -0.00004 1.89744 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A48 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A49 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A50 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 0.00079 0.00000 0.00000 -0.00046 -0.00046 0.00033 D2 2.08915 0.00000 0.00000 -0.00049 -0.00049 2.08867 D3 -2.18028 0.00000 0.00000 -0.00048 -0.00048 -2.18076 D4 2.18191 0.00000 0.00000 -0.00046 -0.00046 2.18145 D5 -2.01291 0.00000 0.00000 -0.00048 -0.00048 -2.01339 D6 0.00084 0.00000 0.00000 -0.00048 -0.00048 0.00036 D7 -2.08747 0.00000 0.00000 -0.00048 -0.00048 -2.08795 D8 0.00089 0.00000 0.00000 -0.00050 -0.00050 0.00039 D9 2.01464 0.00000 0.00000 -0.00050 -0.00050 2.01415 D10 -0.58906 -0.00001 0.00000 0.00034 0.00034 -0.58872 D11 2.96186 -0.00001 0.00000 -0.00010 -0.00010 2.96175 D12 1.18888 0.00000 0.00000 -0.00003 -0.00003 1.18885 D13 -2.76373 -0.00001 0.00000 0.00034 0.00034 -2.76339 D14 0.78719 0.00000 0.00000 -0.00011 -0.00011 0.78708 D15 -0.98578 0.00000 0.00000 -0.00004 -0.00004 -0.98582 D16 1.51492 0.00000 0.00000 0.00035 0.00035 1.51527 D17 -1.21735 0.00000 0.00000 -0.00010 -0.00010 -1.21745 D18 -2.99032 0.00000 0.00000 -0.00002 -0.00002 -2.99034 D19 0.58771 0.00000 0.00000 0.00042 0.00042 0.58813 D20 -2.96160 0.00000 0.00000 -0.00005 -0.00005 -2.96165 D21 -1.18885 0.00000 0.00000 0.00002 0.00002 -1.18883 D22 -1.51634 0.00000 0.00000 0.00045 0.00045 -1.51589 D23 1.21753 0.00000 0.00000 -0.00002 -0.00002 1.21751 D24 2.99028 0.00000 0.00000 0.00004 0.00004 2.99032 D25 2.76236 0.00000 0.00000 0.00043 0.00043 2.76279 D26 -0.78695 0.00000 0.00000 -0.00004 -0.00004 -0.78699 D27 0.98580 0.00000 0.00000 0.00002 0.00002 0.98582 D28 -0.61790 0.00000 0.00000 -0.00029 -0.00029 -0.61818 D29 2.71500 0.00000 0.00000 -0.00023 -0.00023 2.71476 D30 2.95030 0.00000 0.00000 0.00017 0.00017 2.95047 D31 0.00000 0.00000 0.00000 0.00022 0.00022 0.00023 D32 1.13607 0.00000 0.00000 0.00009 0.00009 1.13616 D33 -1.81422 0.00000 0.00000 0.00014 0.00014 -1.81408 D34 1.11646 0.00000 0.00000 0.00022 0.00022 1.11668 D35 -1.21306 0.00000 0.00000 0.00021 0.00021 -1.21285 D36 3.12234 0.00000 0.00000 0.00021 0.00021 3.12256 D37 -0.99971 0.00000 0.00000 0.00027 0.00027 -0.99944 D38 2.95396 0.00000 0.00000 0.00026 0.00026 2.95422 D39 1.00618 0.00000 0.00000 0.00026 0.00026 1.00644 D40 -3.12936 0.00000 0.00000 0.00031 0.00031 -3.12905 D41 0.82431 0.00000 0.00000 0.00030 0.00030 0.82461 D42 -1.12347 0.00000 0.00000 0.00030 0.00030 -1.12317 D43 -0.00035 0.00000 0.00000 0.00020 0.00020 -0.00015 D44 -2.95193 0.00000 0.00000 0.00015 0.00015 -2.95178 D45 2.95143 0.00000 0.00000 0.00013 0.00013 2.95157 D46 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D47 0.61878 0.00000 0.00000 -0.00022 -0.00022 0.61856 D48 -2.95104 0.00000 0.00000 0.00024 0.00024 -2.95080 D49 -1.13644 0.00000 0.00000 0.00009 0.00009 -1.13635 D50 -2.71429 0.00000 0.00000 -0.00017 -0.00017 -2.71446 D51 -0.00094 0.00000 0.00000 0.00029 0.00029 -0.00064 D52 1.81367 0.00000 0.00000 0.00014 0.00014 1.81381 D53 -1.11715 0.00000 0.00000 0.00027 0.00027 -1.11688 D54 1.21241 0.00000 0.00000 0.00026 0.00026 1.21267 D55 -3.12301 0.00000 0.00000 0.00026 0.00026 -3.12275 D56 0.99892 0.00001 0.00000 0.00030 0.00030 0.99922 D57 -2.95471 0.00001 0.00000 0.00029 0.00029 -2.95441 D58 -1.00693 0.00001 0.00000 0.00029 0.00029 -1.00665 D59 3.12856 0.00000 0.00000 0.00027 0.00027 3.12884 D60 -0.82507 0.00000 0.00000 0.00027 0.00027 -0.82480 D61 1.12270 0.00000 0.00000 0.00026 0.00026 1.12296 D62 0.00043 0.00001 0.00000 -0.00030 -0.00030 0.00013 D63 1.80695 0.00000 0.00000 0.00035 0.00035 1.80731 D64 -1.91952 0.00000 0.00000 -0.00033 -0.00033 -1.91985 D65 -1.80838 0.00001 0.00000 0.00038 0.00038 -1.80800 D66 -0.00185 0.00000 0.00000 0.00102 0.00102 -0.00083 D67 2.55485 0.00000 0.00000 0.00035 0.00035 2.55520 D68 1.92054 0.00000 0.00000 -0.00033 -0.00033 1.92022 D69 -2.55612 0.00000 0.00000 0.00032 0.00032 -2.55580 D70 0.00059 0.00000 0.00000 -0.00036 -0.00036 0.00024 D71 1.89172 0.00000 0.00000 0.00011 0.00011 1.89184 D72 -0.09699 0.00000 0.00000 0.00029 0.00029 -0.09670 D73 -2.77781 0.00000 0.00000 -0.00031 -0.00031 -2.77812 D74 -1.89205 0.00000 0.00000 0.00010 0.00010 -1.89195 D75 0.09605 0.00000 0.00000 0.00028 0.00028 0.09633 D76 2.77891 0.00000 0.00000 -0.00029 -0.00029 2.77863 D77 1.88916 0.00000 0.00000 -0.00013 -0.00013 1.88903 D78 -2.17536 0.00000 0.00000 -0.00010 -0.00010 -2.17546 D79 -0.15250 0.00000 0.00000 -0.00010 -0.00010 -0.15260 D80 -1.88872 0.00000 0.00000 -0.00014 -0.00014 -1.88886 D81 2.17570 0.00000 0.00000 -0.00011 -0.00011 2.17560 D82 0.15285 0.00000 0.00000 -0.00011 -0.00011 0.15274 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.968368D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1113 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3881 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1431 -DE/DX = 0.0 ! ! R11 R(4,5) 1.408 -DE/DX = 0.0 ! ! R12 R(4,10) 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R14 R(5,11) 1.086 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(6,15) 2.141 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3994 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4115 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4114 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0972 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,23) 1.453 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4168 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.2093 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.0948 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.6426 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8105 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2093 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.4165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.6453 -DE/DX = 0.0 ! ! A11 A(3,2,14) 111.0907 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.34 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.0176 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5081 -DE/DX = 0.0 ! ! A15 A(2,3,16) 95.2213 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.1309 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.5075 -DE/DX = 0.0 ! ! A18 A(9,3,16) 98.111 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.0492 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.891 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.1401 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.0394 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.1487 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.8903 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9949 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.5072 -DE/DX = 0.0 ! ! A27 A(1,6,15) 95.2606 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.1194 -DE/DX = 0.0 ! ! A29 A(5,6,15) 97.5585 -DE/DX = 0.0 ! ! A30 A(12,6,15) 98.1048 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.8798 -DE/DX = 0.0 ! ! A32 A(6,15,18) 87.8831 -DE/DX = 0.0 ! ! A33 A(6,15,23) 101.9212 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.735 -DE/DX = 0.0 ! ! A35 A(16,15,23) 109.2105 -DE/DX = 0.0 ! ! A36 A(18,15,23) 111.5648 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.8435 -DE/DX = 0.0 ! ! A38 A(3,16,19) 87.8041 -DE/DX = 0.0 ! ! A39 A(3,16,22) 101.9233 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.7712 -DE/DX = 0.0 ! ! A41 A(15,16,22) 109.2234 -DE/DX = 0.0 ! ! A42 A(19,16,22) 111.582 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.3555 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.7098 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.7177 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.0661 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.0667 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.4975 -DE/DX = 0.0 ! ! A49 A(16,22,17) 107.1304 -DE/DX = 0.0 ! ! A50 A(15,23,17) 107.13 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0454 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 119.6998 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -124.9207 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 125.0145 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.3312 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0483 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -119.6032 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0511 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.4306 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -33.7507 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.7018 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 68.118 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -158.3498 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 45.1027 -DE/DX = 0.0 ! ! D15 D(7,1,6,15) -56.4811 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 86.7985 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -69.749 -DE/DX = 0.0 ! ! D18 D(13,1,6,15) -171.3328 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 33.6735 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -169.6873 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -68.1162 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -86.8797 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 69.7595 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 171.3306 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 158.2718 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -45.089 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) 56.4821 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -35.4029 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 155.5578 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) 169.0395 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 65.092 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) -103.9473 -DE/DX = 0.0 ! ! D34 D(2,3,16,15) 63.9684 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) -69.503 -DE/DX = 0.0 ! ! D36 D(2,3,16,22) 178.8972 -DE/DX = 0.0 ! ! D37 D(4,3,16,15) -57.2791 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) 169.2495 -DE/DX = 0.0 ! ! D39 D(4,3,16,22) 57.6496 -DE/DX = 0.0 ! ! D40 D(9,3,16,15) -179.299 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) 47.2295 -DE/DX = 0.0 ! ! D42 D(9,3,16,22) -64.3703 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.02 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -169.1332 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 169.1046 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0086 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 35.4537 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -169.0824 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -65.1133 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -155.5175 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -0.0536 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) 103.9154 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -64.008 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 69.4658 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) -178.9352 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 57.2341 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -169.2922 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) -57.6931 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) 179.2534 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) -47.2728 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) 64.3262 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0246 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) 103.5309 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) -109.9806 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) -103.6124 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.1062 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 146.3824 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) 110.039 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -146.4547 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0338 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) 108.3876 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -5.5571 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) -159.1568 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) -108.4067 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 5.5032 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) 159.2199 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 108.2409 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -124.639 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -8.7378 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -108.2156 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 124.6586 -DE/DX = 0.0 ! ! D82 D(22,17,23,15) 8.7579 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081252 -0.769655 -0.574993 2 6 0 2.080769 0.772901 -0.573536 3 6 0 0.990540 1.357179 0.292706 4 6 0 0.600257 0.703142 1.453230 5 6 0 0.600459 -0.704825 1.451723 6 6 0 0.990634 -1.356183 0.289333 7 1 0 2.019171 -1.154411 -1.609715 8 1 0 3.054409 1.138473 -0.181943 9 1 0 0.835793 2.430593 0.191619 10 1 0 0.138309 1.247518 2.271604 11 1 0 0.138844 -1.251205 2.268901 12 1 0 0.836760 -2.429571 0.186305 13 1 0 3.054769 -1.135356 -0.183224 14 1 0 2.017574 1.159573 -1.607488 15 6 0 -0.621850 -0.699143 -0.956483 16 6 0 -0.623145 0.700214 -0.955136 17 6 0 -2.403968 -0.002221 0.328164 18 1 0 -0.294442 -1.412600 -1.688399 19 1 0 -0.295912 1.416141 -1.684606 20 1 0 -2.237609 -0.003321 1.413344 21 1 0 -3.449532 -0.002504 -0.004311 22 8 0 -1.749966 1.163181 -0.242477 23 8 0 -1.748468 -1.165326 -0.245236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542557 0.000000 3 C 2.542828 1.510085 0.000000 4 C 2.911385 2.510888 1.388128 0.000000 5 C 2.510882 2.911472 2.397362 1.407968 0.000000 6 C 1.510140 2.542821 2.713364 2.397471 1.388399 7 H 1.105686 2.189063 3.314419 3.852979 3.404009 8 H 2.177722 1.111288 2.129010 2.980967 3.476850 9 H 3.518586 2.209835 1.089212 2.152028 3.387343 10 H 3.993385 3.477532 2.157396 1.086037 2.167355 11 H 3.477438 3.993436 3.381479 2.167417 1.086002 12 H 2.209900 3.518628 3.791365 3.387466 2.152178 13 H 1.111286 2.177720 3.271129 3.476015 2.980277 14 H 2.189068 1.105697 2.169006 3.403690 3.852657 15 C 2.730800 3.101244 2.896332 3.044120 2.700653 16 C 3.101417 2.731676 2.143057 2.701286 3.043733 17 C 4.639164 4.639692 3.656762 3.284613 3.283690 18 H 2.701291 3.414815 3.639729 3.891874 3.340981 19 H 3.414652 2.701268 2.359703 3.340284 3.890827 20 H 4.815943 4.816493 3.678007 2.924751 2.923732 21 H 5.612822 5.613333 4.653085 4.361555 4.360701 22 O 4.304027 3.864771 2.799005 2.934384 3.447355 23 O 3.864201 4.304365 3.762257 3.448546 2.934141 6 7 8 9 10 6 C 0.000000 7 H 2.169098 0.000000 8 H 3.271785 2.892674 0.000000 9 H 3.791200 4.182995 2.594491 0.000000 10 H 3.381584 4.936754 3.812535 2.492486 0.000000 11 H 2.157604 4.311457 4.496412 4.284446 2.498725 12 H 1.089245 2.499963 4.217169 4.860167 4.284541 13 H 2.129021 1.762868 2.273829 4.216676 4.495554 14 H 3.313844 2.313986 1.762852 2.499777 4.311232 15 C 2.140996 2.758438 4.182299 3.638422 3.845501 16 C 2.895126 3.293926 3.783425 2.537274 3.360238 17 C 3.654866 4.964583 5.599578 4.053798 3.435401 18 H 2.359243 2.329304 4.471262 4.425159 4.790106 19 H 3.638326 3.460196 3.682356 2.414558 3.983538 20 H 3.676301 5.346407 5.643943 4.106379 2.818900 21 H 4.651209 5.814717 6.605652 4.931771 4.428877 22 O 3.760439 4.631087 4.804820 2.912203 3.145362 23 O 2.797296 4.007122 5.327206 4.449706 3.964369 11 12 13 14 15 11 H 0.000000 12 H 2.492557 0.000000 13 H 3.811687 2.594438 0.000000 14 H 4.936383 4.182579 2.893268 0.000000 15 C 3.359543 2.535328 3.782293 3.293204 0.000000 16 C 3.844877 3.637274 4.182370 2.758618 1.399358 17 C 3.433994 4.051478 5.598511 4.964529 2.304770 18 H 3.984220 2.414200 3.682340 3.459485 1.073274 19 H 4.788942 4.424110 4.471169 2.328947 2.260713 20 H 2.817219 4.104151 5.642677 5.346432 2.951427 21 H 4.427549 4.929431 6.604643 5.814624 3.063939 22 O 3.962813 4.447794 5.326562 4.007197 2.291440 23 O 3.144869 2.909973 4.803731 4.630762 1.411547 16 17 18 19 20 16 C 0.000000 17 C 2.304692 0.000000 18 H 2.260465 3.241265 0.000000 19 H 1.073200 3.241434 2.828744 0.000000 20 H 2.951466 1.097857 3.922088 3.922034 0.000000 21 H 3.063715 1.097153 3.844362 3.844641 1.865074 22 O 1.411363 1.453104 3.293006 2.063491 2.083330 23 O 2.291408 1.453025 2.063506 3.293277 2.083363 21 22 23 21 H 0.000000 22 O 2.074625 0.000000 23 O 2.074565 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080561 0.772551 -0.573510 2 6 0 -2.081465 -0.770005 -0.574982 3 6 0 -0.991752 -1.356907 0.290135 4 6 0 -0.600870 -0.705426 1.451894 5 6 0 -0.599805 0.702541 1.453061 6 6 0 -0.989407 1.356455 0.291915 7 1 0 -2.018146 1.159216 -1.607500 8 1 0 -3.055429 -1.135444 -0.184073 9 1 0 -0.837971 -2.430266 0.187008 10 1 0 -0.139402 -1.251770 2.269227 11 1 0 -0.137690 1.246953 2.271269 12 1 0 -0.834569 2.429899 0.190923 13 1 0 -3.053745 1.138382 -0.181035 14 1 0 -2.018629 -1.154769 -1.609668 15 6 0 0.622473 0.700333 -0.955167 16 6 0 0.622509 -0.699024 -0.956477 17 6 0 2.403977 -0.000629 0.328133 18 1 0 0.295698 1.415473 -1.685722 19 1 0 0.294625 -1.413270 -1.687301 20 1 0 2.237631 -0.001440 1.413314 21 1 0 3.449537 -0.000655 -0.004354 22 8 0 1.748921 -1.164356 -0.244713 23 8 0 1.749516 1.164152 -0.243049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533764 1.0814500 0.9942965 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08679 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94494 -0.86781 -0.80107 -0.78773 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01789 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08679 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.05199 0.35852 0.01619 -0.16293 0.36110 2 1PX 0.01964 0.06175 0.00806 0.01079 -0.05274 3 1PY -0.00820 -0.05609 0.01028 0.02717 -0.06891 4 1PZ 0.00952 0.05329 0.00310 0.05522 -0.03086 5 2 C 1S 0.05197 0.35849 -0.01654 -0.16205 0.36149 6 1PX 0.01963 0.06178 -0.00807 0.01102 -0.05255 7 1PY 0.00817 0.05593 0.01023 -0.02781 0.06880 8 1PZ 0.00954 0.05341 -0.00314 0.05537 -0.03067 9 3 C 1S 0.07844 0.34277 -0.04750 0.07290 -0.02267 10 1PX 0.01941 -0.03412 -0.01563 0.03932 -0.12763 11 1PY 0.02805 0.10659 0.00214 0.03766 -0.01300 12 1PZ -0.00054 0.01506 0.00395 0.14902 -0.11341 13 4 C 1S 0.07834 0.31897 -0.02269 0.34789 -0.26068 14 1PX 0.00693 -0.04179 -0.00272 0.00625 -0.03278 15 1PY 0.01522 0.05636 0.01633 0.08212 -0.06032 16 1PZ -0.03268 -0.10647 0.01282 0.00613 -0.00123 17 5 C 1S 0.07837 0.31889 0.02243 0.34693 -0.26088 18 1PX 0.00692 -0.04185 0.00280 0.00626 -0.03265 19 1PY -0.01515 -0.05617 0.01641 -0.08281 0.06021 20 1PZ -0.03273 -0.10656 -0.01272 0.00639 -0.00099 21 6 C 1S 0.07854 0.34278 0.04729 0.07101 -0.02332 22 1PX 0.01943 -0.03432 0.01574 0.03921 -0.12761 23 1PY -0.02808 -0.10652 0.00224 -0.03797 0.01332 24 1PZ -0.00061 0.01486 -0.00398 0.14889 -0.11324 25 7 H 1S 0.02107 0.13599 0.00910 -0.10014 0.16245 26 8 H 1S 0.01688 0.13857 -0.00635 -0.06355 0.16941 27 9 H 1S 0.02761 0.10992 -0.02651 0.00944 -0.00913 28 10 H 1S 0.02534 0.09113 -0.01103 0.14504 -0.11102 29 11 H 1S 0.02536 0.09111 0.01096 0.14462 -0.11109 30 12 H 1S 0.02766 0.10994 0.02647 0.00857 -0.00946 31 13 H 1S 0.01689 0.13860 0.00621 -0.06392 0.16922 32 14 H 1S 0.02106 0.13599 -0.00923 -0.09973 0.16262 33 15 C 1S 0.29767 0.08239 0.15950 -0.34013 -0.26061 34 1PX 0.13703 -0.09792 0.12185 0.00292 -0.00100 35 1PY -0.07187 -0.01732 0.11253 0.07155 0.05841 36 1PZ 0.09562 -0.00352 0.07644 0.05890 0.00788 37 16 C 1S 0.29778 0.08211 -0.15941 -0.33984 -0.26050 38 1PX 0.13713 -0.09798 -0.12171 0.00277 -0.00101 39 1PY 0.07162 0.01751 0.11281 -0.07186 -0.05850 40 1PZ 0.09586 -0.00362 -0.07631 0.05873 0.00778 41 17 C 1S 0.32742 -0.12255 0.00027 0.32566 0.30515 42 1PX -0.15187 0.02442 -0.00001 0.02601 0.03263 43 1PY 0.00008 0.00006 0.24857 0.00007 0.00003 44 1PZ -0.11809 0.03800 0.00012 0.03216 0.00052 45 18 H 1S 0.07465 0.05565 0.06660 -0.15773 -0.09804 46 19 H 1S 0.07466 0.05557 -0.06660 -0.15743 -0.09794 47 20 H 1S 0.10655 -0.03310 0.00009 0.16305 0.12546 48 21 H 1S 0.09841 -0.04773 0.00009 0.15044 0.14919 49 22 O 1S 0.46997 -0.14685 -0.62328 0.04717 0.07249 50 1PX -0.06622 -0.03273 0.06258 0.16011 0.15769 51 1PY 0.21028 -0.05239 -0.08791 0.04641 0.05131 52 1PZ -0.02403 -0.00931 0.02665 0.13805 0.10550 53 23 O 1S 0.46961 -0.14630 0.62357 0.04744 0.07257 54 1PX -0.06626 -0.03280 -0.06256 0.16027 0.15775 55 1PY -0.21016 0.05234 -0.08808 -0.04677 -0.05158 56 1PZ -0.02424 -0.00928 -0.02664 0.13804 0.10543 6 7 8 9 10 O O O O O Eigenvalues -- -0.94494 -0.86781 -0.80107 -0.78773 -0.76550 1 1 C 1S 0.24927 -0.05812 0.00990 0.35342 -0.14467 2 1PX 0.06407 0.03203 -0.00632 -0.02909 0.16672 3 1PY 0.14706 0.00945 0.00620 0.19066 0.15096 4 1PZ 0.05267 -0.01773 0.03326 -0.03579 0.11421 5 2 C 1S -0.24945 -0.05792 -0.00957 -0.35330 -0.14475 6 1PX -0.06385 0.03202 0.00603 0.02920 0.16650 7 1PY 0.14720 -0.00957 0.00658 0.19065 -0.15133 8 1PZ -0.05227 -0.01771 -0.03341 0.03609 0.11393 9 3 C 1S -0.45027 -0.01723 -0.08722 0.05566 0.36684 10 1PX 0.02341 0.03104 0.02964 0.18348 0.01676 11 1PY 0.01797 0.00420 -0.00656 0.00308 -0.13521 12 1PZ -0.01924 -0.02967 -0.10400 0.23223 -0.02743 13 4 C 1S -0.22602 -0.04014 -0.13038 0.27351 -0.19917 14 1PX 0.03176 0.01983 0.01677 0.02356 -0.07318 15 1PY 0.16131 -0.00345 0.08853 -0.18277 -0.22200 16 1PZ 0.09502 -0.00560 0.01058 -0.01493 -0.21623 17 5 C 1S 0.22698 -0.04026 0.13093 -0.27363 -0.19904 18 1PX -0.03147 0.01988 -0.01651 -0.02390 -0.07285 19 1PY 0.16123 0.00333 0.08803 -0.18270 0.22254 20 1PZ -0.09471 -0.00555 -0.01004 0.01469 -0.21586 21 6 C 1S 0.45052 -0.01744 0.08637 -0.05584 0.36701 22 1PX -0.02345 0.03113 -0.02983 -0.18354 0.01679 23 1PY 0.01788 -0.00428 -0.00709 0.00367 0.13523 24 1PZ 0.01969 -0.02976 0.10418 -0.23212 -0.02703 25 7 H 1S 0.11783 -0.01052 -0.01818 0.21523 -0.09228 26 8 H 1S -0.11726 -0.04281 -0.01515 -0.19980 -0.09842 27 9 H 1S -0.21562 -0.00740 -0.02340 0.02642 0.25163 28 10 H 1S -0.10183 -0.01392 -0.07690 0.17624 -0.13893 29 11 H 1S 0.10225 -0.01397 0.07721 -0.17630 -0.13882 30 12 H 1S 0.21567 -0.00755 0.02278 -0.02655 0.25167 31 13 H 1S 0.11721 -0.04293 0.01537 0.19986 -0.09832 32 14 H 1S -0.11802 -0.01040 0.01836 -0.21514 -0.09223 33 15 C 1S 0.08243 0.24795 -0.34462 -0.06180 -0.04248 34 1PX -0.05085 -0.12912 -0.02473 -0.01354 -0.06130 35 1PY 0.05971 -0.21352 -0.23469 -0.04160 0.08050 36 1PZ 0.00355 -0.09978 0.04221 -0.01759 0.03677 37 16 C 1S -0.08401 0.24791 0.34483 0.06190 -0.04176 38 1PX 0.05065 -0.12911 0.02460 0.01351 -0.06110 39 1PY 0.05934 0.21376 -0.23450 -0.04160 -0.08104 40 1PZ -0.00310 -0.09941 -0.04260 0.01733 0.03644 41 17 C 1S 0.00093 0.44577 0.00007 0.00006 0.03931 42 1PX 0.00008 0.09703 0.00010 0.00008 0.02293 43 1PY -0.06681 -0.00021 0.28195 0.06837 0.00034 44 1PZ 0.00009 0.08246 0.00023 -0.00002 0.01775 45 18 H 1S 0.07446 0.10070 -0.25986 -0.02612 0.01371 46 19 H 1S -0.07522 0.10066 0.25994 0.02623 0.01435 47 20 H 1S 0.00049 0.23521 0.00005 -0.00003 0.01922 48 21 H 1S 0.00044 0.23733 0.00005 0.00007 0.02863 49 22 O 1S 0.09229 -0.36992 -0.11808 -0.03483 0.03679 50 1PX 0.05413 0.09862 -0.30255 -0.08134 0.01400 51 1PY 0.02207 0.16913 -0.06414 -0.01486 -0.03699 52 1PZ 0.02432 0.08015 -0.23244 -0.04238 0.03637 53 23 O 1S -0.09228 -0.37017 0.11777 0.03483 0.03696 54 1PX -0.05326 0.09847 0.30250 0.08146 0.01474 55 1PY 0.02187 -0.16923 -0.06470 -0.01501 0.03676 56 1PZ -0.02348 0.07979 0.23224 0.04225 0.03709 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60247 -0.58367 1 1 C 1S -0.00600 0.01752 -0.00540 -0.17284 0.00351 2 1PX -0.00569 -0.06962 0.17218 0.17835 -0.25744 3 1PY 0.06741 0.07324 -0.13855 -0.06666 -0.01853 4 1PZ -0.14634 -0.15179 -0.00263 0.06911 0.26319 5 2 C 1S -0.00582 0.01754 -0.00503 0.17286 0.00376 6 1PX -0.00585 -0.06975 0.17201 -0.17832 -0.25764 7 1PY -0.06720 -0.07288 0.13820 -0.06640 0.01826 8 1PZ -0.14651 -0.15191 -0.00246 -0.06974 0.26319 9 3 C 1S -0.01968 0.00390 -0.05554 -0.21920 -0.01735 10 1PX 0.04711 0.08944 0.03984 -0.04679 -0.05535 11 1PY -0.14465 -0.18811 0.24676 0.16923 0.00448 12 1PZ -0.05191 -0.04195 -0.07070 0.13983 0.12717 13 4 C 1S 0.05644 -0.00338 -0.03787 0.21860 -0.01533 14 1PX 0.08940 0.15537 -0.01905 0.04429 -0.08027 15 1PY -0.03137 -0.11717 0.17264 -0.12298 -0.05488 16 1PZ 0.16900 0.13707 -0.17077 0.14093 -0.04032 17 5 C 1S 0.05634 -0.00363 -0.03850 -0.21855 -0.01566 18 1PX 0.08939 0.15552 -0.01934 -0.04438 -0.08012 19 1PY 0.03091 0.11654 -0.17269 -0.12260 0.05491 20 1PZ 0.16903 0.13717 -0.17131 -0.14086 -0.04035 21 6 C 1S -0.01952 0.00397 -0.05506 0.21931 -0.01719 22 1PX 0.04731 0.08976 0.03967 0.04705 -0.05503 23 1PY 0.14481 0.18803 -0.24629 0.16966 -0.00402 24 1PZ -0.05181 -0.04185 -0.07158 -0.13957 0.12698 25 7 H 1S 0.11120 0.11454 -0.02568 -0.13279 -0.18417 26 8 H 1S -0.01646 0.03103 -0.13455 0.18357 0.21558 27 9 H 1S 0.09540 0.13327 -0.17565 -0.23882 -0.02381 28 10 H 1S 0.14213 0.14882 -0.16059 0.23340 -0.03031 29 11 H 1S 0.14204 0.14858 -0.16115 -0.23322 -0.03055 30 12 H 1S 0.09558 0.13330 -0.17513 0.23901 -0.02322 31 13 H 1S -0.01667 0.03090 -0.13489 -0.18365 0.21539 32 14 H 1S 0.11132 0.11450 -0.02533 0.13303 -0.18416 33 15 C 1S 0.06103 -0.01204 0.03062 0.04206 0.04332 34 1PX -0.09785 -0.01024 -0.16212 -0.12389 0.17882 35 1PY 0.25580 0.00579 0.10666 0.03075 0.14734 36 1PZ -0.21759 0.18952 0.04923 -0.05822 0.02764 37 16 C 1S 0.06104 -0.01203 0.03049 -0.04229 0.04328 38 1PX -0.09796 -0.01019 -0.16211 0.12402 0.17884 39 1PY -0.25545 -0.00612 -0.10673 0.03089 -0.14735 40 1PZ -0.21799 0.18945 0.04902 0.05859 0.02755 41 17 C 1S 0.09629 0.00947 0.03684 -0.00007 0.12411 42 1PX 0.26675 -0.28870 -0.05818 0.00016 0.19095 43 1PY -0.00012 -0.00009 -0.00016 0.16703 -0.00020 44 1PZ 0.09170 0.34003 0.35278 -0.00065 0.27747 45 18 H 1S 0.25942 -0.07183 0.07367 0.09654 0.02697 46 19 H 1S 0.25943 -0.07169 0.07375 -0.09701 0.02673 47 20 H 1S 0.09471 0.25500 0.25136 -0.00059 0.23568 48 21 H 1S 0.19927 -0.24038 -0.08244 0.00019 0.13927 49 22 O 1S 0.14881 -0.07000 0.10821 0.02471 -0.07302 50 1PX 0.08776 -0.24901 -0.10166 -0.14125 -0.24229 51 1PY -0.26458 0.04485 -0.20153 -0.03998 -0.08566 52 1PZ -0.05551 0.19873 0.18907 -0.12644 -0.14533 53 23 O 1S 0.14878 -0.07003 0.10816 -0.02507 -0.07298 54 1PX 0.08784 -0.24887 -0.10142 0.14170 -0.24222 55 1PY 0.26454 -0.04505 0.20116 -0.04096 0.08602 56 1PZ -0.05511 0.19886 0.18938 0.12594 -0.14498 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 1 1 C 1S 0.03415 0.01716 -0.01053 -0.03518 0.05833 2 1PX -0.03108 0.17922 -0.21830 -0.07803 0.14335 3 1PY 0.00632 -0.04676 -0.24514 0.01491 -0.19094 4 1PZ -0.10711 -0.24158 -0.20771 -0.22426 0.14628 5 2 C 1S -0.03415 0.01700 -0.01053 0.03465 0.05871 6 1PX 0.03150 0.17958 -0.21799 0.07693 0.14437 7 1PY 0.00604 0.04707 0.24579 0.01297 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857814 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993835 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993898 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786552 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825349 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825304 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871903 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425762 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425985 Mulliken charges: 1 1 C -0.264626 2 C -0.264477 3 C -0.096919 4 C -0.174234 5 C -0.174712 6 C -0.096397 7 H 0.129269 8 H 0.142168 9 H 0.132070 10 H 0.143301 11 H 0.143327 12 H 0.132051 13 H 0.142186 14 H 0.129254 15 C 0.006165 16 C 0.006102 17 C 0.213448 18 H 0.174651 19 H 0.174696 20 H 0.126328 21 H 0.128097 22 O -0.425762 23 O -0.425985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006829 2 C 0.006945 3 C 0.035151 4 C -0.030933 5 C -0.031385 6 C 0.035654 15 C 0.180816 16 C 0.180798 17 C 0.467872 22 O -0.425762 23 O -0.425985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0005 Z= -0.8205 Tot= 1.4153 N-N= 3.821431497383D+02 E-N=-6.880786331904D+02 KE=-3.752901470918D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165561 -1.023690 2 O -1.086788 -1.118417 3 O -1.057416 -0.868343 4 O -0.964280 -0.969647 5 O -0.953677 -0.967448 6 O -0.944942 -0.984050 7 O -0.867808 -0.803185 8 O -0.801066 -0.736019 9 O -0.787726 -0.817640 10 O -0.765504 -0.794922 11 O -0.658267 -0.633353 12 O -0.634239 -0.606774 13 O -0.621562 -0.602758 14 O -0.602474 -0.640948 15 O -0.583671 -0.555584 16 O -0.567806 -0.543476 17 O -0.552638 -0.507342 18 O -0.528811 -0.499503 19 O -0.502939 -0.527591 20 O -0.499276 -0.493969 21 O -0.493848 -0.487826 22 O -0.486209 -0.342745 23 O -0.463800 -0.415824 24 O -0.461723 -0.470801 25 O -0.443938 -0.403938 26 O -0.429387 -0.448087 27 O -0.423912 -0.445390 28 O -0.388797 -0.382053 29 O -0.308462 -0.370855 30 O -0.298950 -0.302332 31 V 0.016329 -0.300343 32 V 0.017887 -0.285258 33 V 0.061143 -0.190743 34 V 0.083465 -0.151132 35 V 0.089348 -0.257393 36 V 0.113459 -0.133734 37 V 0.143964 -0.214546 38 V 0.148810 -0.227474 39 V 0.162428 -0.159861 40 V 0.168107 -0.154098 41 V 0.173741 -0.219015 42 V 0.184887 -0.270748 43 V 0.185579 -0.196654 44 V 0.188634 -0.267268 45 V 0.192293 -0.245691 46 V 0.199775 -0.225974 47 V 0.207498 -0.259815 48 V 0.208362 -0.240240 49 V 0.212166 -0.257031 50 V 0.217981 -0.270277 51 V 0.219146 -0.261671 52 V 0.227081 -0.263245 53 V 0.230034 -0.261817 54 V 0.236028 -0.243487 55 V 0.239535 -0.246712 56 V 0.241072 -0.215527 Total kinetic energy from orbitals=-3.752901470918D+01 1\1\GINC-CX1-1-12-1\FTS\RPM6\ZDO\C9H12O2\SCAN-USER-1\24-Jan-2017\0\\# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ultra fine gfprint pop=full\\Title Card Required\\0,1\C,2.0812518486,-0.7696 546565,-0.5749927397\C,2.0807692311,0.7729014102,-0.5735355814\C,0.990 5397642,1.3571790621,0.2927063324\C,0.6002574247,0.7031421549,1.453229 6955\C,0.6004585642,-0.7048250488,1.4517231501\C,0.9906338581,-1.35618 25068,0.2893334952\H,2.0191714871,-1.1544113135,-1.6097146557\H,3.0544 091028,1.1384727484,-0.1819434279\H,0.8357927781,2.4305933516,0.191618 9858\H,0.1383091064,1.2475178702,2.2716037064\H,0.1388436901,-1.251205 3501,2.2689012071\H,0.8367598424,-2.4295710159,0.1863045755\H,3.054769 0805,-1.135356182,-0.1832237155\H,2.0175743752,1.1595727384,-1.6074879 196\C,-0.6218504587,-0.6991430842,-0.9564829484\C,-0.6231450899,0.7002 14035,-0.9551358749\C,-2.4039681266,-0.0022206425,0.3281642457\H,-0.29 44416645,-1.4125998647,-1.6883987043\H,-0.295912015,1.4161408431,-1.68 46056997\H,-2.2376093944,-0.003321221,1.4133436082\H,-3.4495324757,-0. 0025039455,-0.0043107386\O,-1.7499662634,1.1631806305,-0.2424773581\O, -1.7484676653,-1.165326013,-0.2452356382\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-0.0061537\RMSD=2.696e-09\RMSF=2.657e-05\Dipole=0.4537219,0. 0008398,-0.3227976\PG=C01 [X(C9H12O2)]\\@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 17.2 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 17:09:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0812518486,-0.7696546565,-0.5749927397 C,0,2.0807692311,0.7729014102,-0.5735355814 C,0,0.9905397642,1.3571790621,0.2927063324 C,0,0.6002574247,0.7031421549,1.4532296955 C,0,0.6004585642,-0.7048250488,1.4517231501 C,0,0.9906338581,-1.3561825068,0.2893334952 H,0,2.0191714871,-1.1544113135,-1.6097146557 H,0,3.0544091028,1.1384727484,-0.1819434279 H,0,0.8357927781,2.4305933516,0.1916189858 H,0,0.1383091064,1.2475178702,2.2716037064 H,0,0.1388436901,-1.2512053501,2.2689012071 H,0,0.8367598424,-2.4295710159,0.1863045755 H,0,3.0547690805,-1.135356182,-0.1832237155 H,0,2.0175743752,1.1595727384,-1.6074879196 C,0,-0.6218504587,-0.6991430842,-0.9564829484 C,0,-0.6231450899,0.700214035,-0.9551358749 C,0,-2.4039681266,-0.0022206425,0.3281642457 H,0,-0.2944416645,-1.4125998647,-1.6883987043 H,0,-0.295912015,1.4161408431,-1.6846056997 H,0,-2.2376093944,-0.003321221,1.4133436082 H,0,-3.4495324757,-0.0025039455,-0.0043107386 O,0,-1.7499662634,1.1631806305,-0.2424773581 O,0,-1.7484676653,-1.165326013,-0.2452356382 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5101 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1057 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1113 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1113 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3881 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1431 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.408 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.086 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,15) 2.141 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3994 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0733 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.4115 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.0732 calculate D2E/DX2 analytically ! ! R21 R(16,22) 1.4114 calculate D2E/DX2 analytically ! ! R22 R(17,20) 1.0979 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0972 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4531 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.453 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.4168 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.2093 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 111.0948 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 107.6426 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 105.3422 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.8105 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2093 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 110.4165 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.6453 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 111.0907 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.34 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 120.0176 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 115.5081 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 95.2213 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.1309 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 97.5075 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 98.111 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.0492 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.891 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 120.1401 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.0394 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 120.1487 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 120.8903 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9949 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 115.5072 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 95.2606 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.1194 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 97.5585 calculate D2E/DX2 analytically ! ! A30 A(12,6,15) 98.1048 calculate D2E/DX2 analytically ! ! A31 A(6,15,16) 107.8798 calculate D2E/DX2 analytically ! ! A32 A(6,15,18) 87.8831 calculate D2E/DX2 analytically ! ! A33 A(6,15,23) 101.9212 calculate D2E/DX2 analytically ! ! A34 A(16,15,18) 131.735 calculate D2E/DX2 analytically ! ! A35 A(16,15,23) 109.2105 calculate D2E/DX2 analytically ! ! A36 A(18,15,23) 111.5648 calculate D2E/DX2 analytically ! ! A37 A(3,16,15) 107.8435 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 87.8041 calculate D2E/DX2 analytically ! ! A39 A(3,16,22) 101.9233 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 131.7712 calculate D2E/DX2 analytically ! ! A41 A(15,16,22) 109.2234 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 111.582 calculate D2E/DX2 analytically ! ! A43 A(20,17,21) 116.3555 calculate D2E/DX2 analytically ! ! A44 A(20,17,22) 108.7098 calculate D2E/DX2 analytically ! ! A45 A(20,17,23) 108.7177 calculate D2E/DX2 analytically ! ! A46 A(21,17,22) 108.0661 calculate D2E/DX2 analytically ! ! A47 A(21,17,23) 108.0667 calculate D2E/DX2 analytically ! ! A48 A(22,17,23) 106.4975 calculate D2E/DX2 analytically ! ! A49 A(16,22,17) 107.1304 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 107.13 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0454 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 119.6998 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -124.9207 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 125.0145 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.3312 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0483 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -119.6032 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0511 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 115.4306 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -33.7507 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 169.7018 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,15) 68.118 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -158.3498 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 45.1027 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,15) -56.4811 calculate D2E/DX2 analytically ! ! D16 D(13,1,6,5) 86.7985 calculate D2E/DX2 analytically ! ! D17 D(13,1,6,12) -69.749 calculate D2E/DX2 analytically ! ! D18 D(13,1,6,15) -171.3328 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 33.6735 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) -169.6873 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -68.1162 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -86.8797 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) 69.7595 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,16) 171.3306 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 158.2718 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -45.089 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,16) 56.4821 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -35.4029 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 155.5578 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) 169.0395 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 0.0002 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,5) 65.092 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,10) -103.9473 calculate D2E/DX2 analytically ! ! D34 D(2,3,16,15) 63.9684 calculate D2E/DX2 analytically ! ! D35 D(2,3,16,19) -69.503 calculate D2E/DX2 analytically ! ! D36 D(2,3,16,22) 178.8972 calculate D2E/DX2 analytically ! ! D37 D(4,3,16,15) -57.2791 calculate D2E/DX2 analytically ! ! D38 D(4,3,16,19) 169.2495 calculate D2E/DX2 analytically ! ! D39 D(4,3,16,22) 57.6496 calculate D2E/DX2 analytically ! ! D40 D(9,3,16,15) -179.299 calculate D2E/DX2 analytically ! ! D41 D(9,3,16,19) 47.2295 calculate D2E/DX2 analytically ! ! D42 D(9,3,16,22) -64.3703 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -0.02 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,11) -169.1332 calculate D2E/DX2 analytically ! ! D45 D(10,4,5,6) 169.1046 calculate D2E/DX2 analytically ! ! D46 D(10,4,5,11) -0.0086 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 35.4537 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.0824 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,15) -65.1133 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -155.5175 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) -0.0536 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,15) 103.9154 calculate D2E/DX2 analytically ! ! D53 D(1,6,15,16) -64.008 calculate D2E/DX2 analytically ! ! D54 D(1,6,15,18) 69.4658 calculate D2E/DX2 analytically ! ! D55 D(1,6,15,23) -178.9352 calculate D2E/DX2 analytically ! ! D56 D(5,6,15,16) 57.2341 calculate D2E/DX2 analytically ! ! D57 D(5,6,15,18) -169.2922 calculate D2E/DX2 analytically ! ! D58 D(5,6,15,23) -57.6931 calculate D2E/DX2 analytically ! ! D59 D(12,6,15,16) 179.2534 calculate D2E/DX2 analytically ! ! D60 D(12,6,15,18) -47.2728 calculate D2E/DX2 analytically ! ! D61 D(12,6,15,23) 64.3262 calculate D2E/DX2 analytically ! ! D62 D(6,15,16,3) 0.0246 calculate D2E/DX2 analytically ! ! D63 D(6,15,16,19) 103.5309 calculate D2E/DX2 analytically ! ! D64 D(6,15,16,22) -109.9806 calculate D2E/DX2 analytically ! ! D65 D(18,15,16,3) -103.6124 calculate D2E/DX2 analytically ! ! D66 D(18,15,16,19) -0.1062 calculate D2E/DX2 analytically ! ! D67 D(18,15,16,22) 146.3824 calculate D2E/DX2 analytically ! ! D68 D(23,15,16,3) 110.039 calculate D2E/DX2 analytically ! ! D69 D(23,15,16,19) -146.4547 calculate D2E/DX2 analytically ! ! D70 D(23,15,16,22) 0.0338 calculate D2E/DX2 analytically ! ! D71 D(6,15,23,17) 108.3876 calculate D2E/DX2 analytically ! ! D72 D(16,15,23,17) -5.5571 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) -159.1568 calculate D2E/DX2 analytically ! ! D74 D(3,16,22,17) -108.4067 calculate D2E/DX2 analytically ! ! D75 D(15,16,22,17) 5.5032 calculate D2E/DX2 analytically ! ! D76 D(19,16,22,17) 159.2199 calculate D2E/DX2 analytically ! ! D77 D(20,17,22,16) 108.2409 calculate D2E/DX2 analytically ! ! D78 D(21,17,22,16) -124.639 calculate D2E/DX2 analytically ! ! D79 D(23,17,22,16) -8.7378 calculate D2E/DX2 analytically ! ! D80 D(20,17,23,15) -108.2156 calculate D2E/DX2 analytically ! ! D81 D(21,17,23,15) 124.6586 calculate D2E/DX2 analytically ! ! D82 D(22,17,23,15) 8.7579 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081252 -0.769655 -0.574993 2 6 0 2.080769 0.772901 -0.573536 3 6 0 0.990540 1.357179 0.292706 4 6 0 0.600257 0.703142 1.453230 5 6 0 0.600459 -0.704825 1.451723 6 6 0 0.990634 -1.356183 0.289333 7 1 0 2.019171 -1.154411 -1.609715 8 1 0 3.054409 1.138473 -0.181943 9 1 0 0.835793 2.430593 0.191619 10 1 0 0.138309 1.247518 2.271604 11 1 0 0.138844 -1.251205 2.268901 12 1 0 0.836760 -2.429571 0.186305 13 1 0 3.054769 -1.135356 -0.183224 14 1 0 2.017574 1.159573 -1.607488 15 6 0 -0.621850 -0.699143 -0.956483 16 6 0 -0.623145 0.700214 -0.955136 17 6 0 -2.403968 -0.002221 0.328164 18 1 0 -0.294442 -1.412600 -1.688399 19 1 0 -0.295912 1.416141 -1.684606 20 1 0 -2.237609 -0.003321 1.413344 21 1 0 -3.449532 -0.002504 -0.004311 22 8 0 -1.749966 1.163181 -0.242477 23 8 0 -1.748468 -1.165326 -0.245236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542557 0.000000 3 C 2.542828 1.510085 0.000000 4 C 2.911385 2.510888 1.388128 0.000000 5 C 2.510882 2.911472 2.397362 1.407968 0.000000 6 C 1.510140 2.542821 2.713364 2.397471 1.388399 7 H 1.105686 2.189063 3.314419 3.852979 3.404009 8 H 2.177722 1.111288 2.129010 2.980967 3.476850 9 H 3.518586 2.209835 1.089212 2.152028 3.387343 10 H 3.993385 3.477532 2.157396 1.086037 2.167355 11 H 3.477438 3.993436 3.381479 2.167417 1.086002 12 H 2.209900 3.518628 3.791365 3.387466 2.152178 13 H 1.111286 2.177720 3.271129 3.476015 2.980277 14 H 2.189068 1.105697 2.169006 3.403690 3.852657 15 C 2.730800 3.101244 2.896332 3.044120 2.700653 16 C 3.101417 2.731676 2.143057 2.701286 3.043733 17 C 4.639164 4.639692 3.656762 3.284613 3.283690 18 H 2.701291 3.414815 3.639729 3.891874 3.340981 19 H 3.414652 2.701268 2.359703 3.340284 3.890827 20 H 4.815943 4.816493 3.678007 2.924751 2.923732 21 H 5.612822 5.613333 4.653085 4.361555 4.360701 22 O 4.304027 3.864771 2.799005 2.934384 3.447355 23 O 3.864201 4.304365 3.762257 3.448546 2.934141 6 7 8 9 10 6 C 0.000000 7 H 2.169098 0.000000 8 H 3.271785 2.892674 0.000000 9 H 3.791200 4.182995 2.594491 0.000000 10 H 3.381584 4.936754 3.812535 2.492486 0.000000 11 H 2.157604 4.311457 4.496412 4.284446 2.498725 12 H 1.089245 2.499963 4.217169 4.860167 4.284541 13 H 2.129021 1.762868 2.273829 4.216676 4.495554 14 H 3.313844 2.313986 1.762852 2.499777 4.311232 15 C 2.140996 2.758438 4.182299 3.638422 3.845501 16 C 2.895126 3.293926 3.783425 2.537274 3.360238 17 C 3.654866 4.964583 5.599578 4.053798 3.435401 18 H 2.359243 2.329304 4.471262 4.425159 4.790106 19 H 3.638326 3.460196 3.682356 2.414558 3.983538 20 H 3.676301 5.346407 5.643943 4.106379 2.818900 21 H 4.651209 5.814717 6.605652 4.931771 4.428877 22 O 3.760439 4.631087 4.804820 2.912203 3.145362 23 O 2.797296 4.007122 5.327206 4.449706 3.964369 11 12 13 14 15 11 H 0.000000 12 H 2.492557 0.000000 13 H 3.811687 2.594438 0.000000 14 H 4.936383 4.182579 2.893268 0.000000 15 C 3.359543 2.535328 3.782293 3.293204 0.000000 16 C 3.844877 3.637274 4.182370 2.758618 1.399358 17 C 3.433994 4.051478 5.598511 4.964529 2.304770 18 H 3.984220 2.414200 3.682340 3.459485 1.073274 19 H 4.788942 4.424110 4.471169 2.328947 2.260713 20 H 2.817219 4.104151 5.642677 5.346432 2.951427 21 H 4.427549 4.929431 6.604643 5.814624 3.063939 22 O 3.962813 4.447794 5.326562 4.007197 2.291440 23 O 3.144869 2.909973 4.803731 4.630762 1.411547 16 17 18 19 20 16 C 0.000000 17 C 2.304692 0.000000 18 H 2.260465 3.241265 0.000000 19 H 1.073200 3.241434 2.828744 0.000000 20 H 2.951466 1.097857 3.922088 3.922034 0.000000 21 H 3.063715 1.097153 3.844362 3.844641 1.865074 22 O 1.411363 1.453104 3.293006 2.063491 2.083330 23 O 2.291408 1.453025 2.063506 3.293277 2.083363 21 22 23 21 H 0.000000 22 O 2.074625 0.000000 23 O 2.074565 2.328509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.080561 0.772551 -0.573510 2 6 0 -2.081465 -0.770005 -0.574982 3 6 0 -0.991752 -1.356907 0.290135 4 6 0 -0.600870 -0.705426 1.451894 5 6 0 -0.599805 0.702541 1.453061 6 6 0 -0.989407 1.356455 0.291915 7 1 0 -2.018146 1.159216 -1.607500 8 1 0 -3.055429 -1.135444 -0.184073 9 1 0 -0.837971 -2.430266 0.187008 10 1 0 -0.139402 -1.251770 2.269227 11 1 0 -0.137690 1.246953 2.271269 12 1 0 -0.834569 2.429899 0.190923 13 1 0 -3.053745 1.138382 -0.181035 14 1 0 -2.018629 -1.154769 -1.609668 15 6 0 0.622473 0.700333 -0.955167 16 6 0 0.622509 -0.699024 -0.956477 17 6 0 2.403977 -0.000629 0.328133 18 1 0 0.295698 1.415473 -1.685722 19 1 0 0.294625 -1.413270 -1.687301 20 1 0 2.237631 -0.001440 1.413314 21 1 0 3.449537 -0.000655 -0.004354 22 8 0 1.748921 -1.164356 -0.244713 23 8 0 1.749516 1.164152 -0.243049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533764 1.0814500 0.9942965 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.931690548041 1.459908963943 -1.083776557440 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.933399248310 -1.455099161397 -1.086558795718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.874140195632 -2.564182430143 0.548275943629 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.135479213795 -1.333062435757 2.743681377315 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.133467259804 1.327609858595 2.745887275031 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.869708177105 2.563328780258 0.551639802319 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.813742854718 2.190599980372 -3.037734729612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.773924423634 -2.145678545703 -0.347847409854 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.583536615052 -4.592537110175 0.353393054907 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.263432158199 -2.365502951806 4.288216924498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.260197193213 2.356399800170 4.292077262428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.577106973414 4.591842946651 0.360792243603 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.770741559499 2.151231126917 -0.342106580250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -3.814656077969 -2.182197205784 -3.041831169514 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 33 - 36 1.176302981757 1.323438422305 -1.805003454382 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C16 Shell 16 SP 6 bf 37 - 40 1.176372051730 -1.320964491523 -1.807479835894 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C17 Shell 17 SP 6 bf 41 - 44 4.542857763152 -0.001189203910 0.620080837735 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 45 - 45 0.558787680665 2.674856289563 -3.185553224432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 46 - 46 0.556760392840 -2.670693259634 -3.188537182788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 47 - 47 4.228509159723 -0.002721248006 2.670776774978 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 48 - 48 6.518681027626 -0.001236993989 -0.008228098213 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O22 Shell 22 SP 6 bf 49 - 52 3.304982392004 -2.200314583443 -0.462440631275 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O23 Shell 23 SP 6 bf 53 - 56 3.306106441889 2.199928003091 -0.459296546390 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1431497383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615372663754E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.53D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.75D-04 Max=2.99D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.11D-05 Max=4.62D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.27D-06 Max=5.92D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.95D-07 Max=7.90D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.64D-07 Max=2.08D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=3.01D-08 Max=5.10D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.10D-09 Max=1.81D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.98D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 82.25 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08679 -1.05742 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94494 -0.86781 -0.80107 -0.78773 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60247 -0.58367 Alpha occ. eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38880 -0.30846 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01789 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19978 0.20750 0.20836 0.21217 0.21798 Alpha virt. eigenvalues -- 0.21915 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08679 -1.05742 -0.96428 -0.95368 1 1 C 1S 0.05199 0.35852 0.01619 -0.16293 0.36110 2 1PX 0.01964 0.06175 0.00806 0.01079 -0.05274 3 1PY -0.00820 -0.05609 0.01028 0.02717 -0.06891 4 1PZ 0.00952 0.05329 0.00310 0.05522 -0.03086 5 2 C 1S 0.05197 0.35849 -0.01654 -0.16205 0.36149 6 1PX 0.01963 0.06178 -0.00807 0.01102 -0.05255 7 1PY 0.00817 0.05593 0.01023 -0.02781 0.06880 8 1PZ 0.00954 0.05341 -0.00314 0.05537 -0.03067 9 3 C 1S 0.07844 0.34277 -0.04750 0.07290 -0.02267 10 1PX 0.01941 -0.03412 -0.01563 0.03932 -0.12763 11 1PY 0.02805 0.10659 0.00214 0.03766 -0.01300 12 1PZ -0.00054 0.01506 0.00395 0.14902 -0.11341 13 4 C 1S 0.07834 0.31897 -0.02269 0.34789 -0.26068 14 1PX 0.00693 -0.04179 -0.00272 0.00625 -0.03278 15 1PY 0.01522 0.05636 0.01633 0.08212 -0.06032 16 1PZ -0.03268 -0.10647 0.01282 0.00613 -0.00123 17 5 C 1S 0.07837 0.31889 0.02243 0.34693 -0.26088 18 1PX 0.00692 -0.04185 0.00280 0.00626 -0.03265 19 1PY -0.01515 -0.05617 0.01641 -0.08281 0.06021 20 1PZ -0.03273 -0.10656 -0.01272 0.00639 -0.00099 21 6 C 1S 0.07854 0.34278 0.04729 0.07101 -0.02332 22 1PX 0.01943 -0.03432 0.01574 0.03921 -0.12761 23 1PY -0.02808 -0.10652 0.00224 -0.03797 0.01332 24 1PZ -0.00061 0.01486 -0.00398 0.14889 -0.11324 25 7 H 1S 0.02107 0.13599 0.00910 -0.10014 0.16245 26 8 H 1S 0.01688 0.13857 -0.00635 -0.06355 0.16941 27 9 H 1S 0.02761 0.10992 -0.02651 0.00944 -0.00913 28 10 H 1S 0.02534 0.09113 -0.01103 0.14504 -0.11102 29 11 H 1S 0.02536 0.09111 0.01096 0.14462 -0.11109 30 12 H 1S 0.02766 0.10994 0.02647 0.00857 -0.00946 31 13 H 1S 0.01689 0.13860 0.00621 -0.06392 0.16922 32 14 H 1S 0.02106 0.13599 -0.00923 -0.09973 0.16262 33 15 C 1S 0.29767 0.08239 0.15950 -0.34013 -0.26061 34 1PX 0.13703 -0.09792 0.12185 0.00292 -0.00100 35 1PY -0.07187 -0.01732 0.11253 0.07155 0.05841 36 1PZ 0.09562 -0.00352 0.07644 0.05890 0.00788 37 16 C 1S 0.29778 0.08211 -0.15941 -0.33984 -0.26050 38 1PX 0.13713 -0.09798 -0.12171 0.00277 -0.00101 39 1PY 0.07162 0.01751 0.11281 -0.07186 -0.05850 40 1PZ 0.09586 -0.00362 -0.07631 0.05873 0.00778 41 17 C 1S 0.32742 -0.12255 0.00027 0.32566 0.30515 42 1PX -0.15187 0.02442 -0.00001 0.02601 0.03263 43 1PY 0.00008 0.00006 0.24857 0.00007 0.00003 44 1PZ -0.11809 0.03800 0.00012 0.03216 0.00052 45 18 H 1S 0.07465 0.05565 0.06660 -0.15773 -0.09804 46 19 H 1S 0.07466 0.05557 -0.06660 -0.15743 -0.09794 47 20 H 1S 0.10655 -0.03310 0.00009 0.16305 0.12546 48 21 H 1S 0.09841 -0.04773 0.00009 0.15044 0.14919 49 22 O 1S 0.46997 -0.14685 -0.62328 0.04717 0.07249 50 1PX -0.06622 -0.03273 0.06258 0.16011 0.15769 51 1PY 0.21028 -0.05239 -0.08791 0.04641 0.05131 52 1PZ -0.02403 -0.00931 0.02665 0.13805 0.10550 53 23 O 1S 0.46961 -0.14630 0.62357 0.04744 0.07257 54 1PX -0.06626 -0.03280 -0.06256 0.16027 0.15775 55 1PY -0.21016 0.05234 -0.08808 -0.04677 -0.05158 56 1PZ -0.02424 -0.00928 -0.02664 0.13804 0.10543 6 7 8 9 10 O O O O O Eigenvalues -- -0.94494 -0.86781 -0.80107 -0.78773 -0.76550 1 1 C 1S 0.24927 -0.05812 0.00990 0.35342 -0.14467 2 1PX 0.06407 0.03203 -0.00632 -0.02909 0.16672 3 1PY 0.14706 0.00945 0.00620 0.19066 0.15096 4 1PZ 0.05267 -0.01773 0.03326 -0.03579 0.11421 5 2 C 1S -0.24945 -0.05792 -0.00957 -0.35330 -0.14475 6 1PX -0.06385 0.03202 0.00603 0.02920 0.16650 7 1PY 0.14720 -0.00957 0.00658 0.19065 -0.15133 8 1PZ -0.05227 -0.01771 -0.03341 0.03609 0.11393 9 3 C 1S -0.45027 -0.01723 -0.08722 0.05566 0.36684 10 1PX 0.02341 0.03104 0.02964 0.18348 0.01676 11 1PY 0.01797 0.00420 -0.00656 0.00308 -0.13521 12 1PZ -0.01924 -0.02967 -0.10400 0.23223 -0.02743 13 4 C 1S -0.22602 -0.04014 -0.13038 0.27351 -0.19917 14 1PX 0.03176 0.01983 0.01677 0.02356 -0.07318 15 1PY 0.16131 -0.00345 0.08853 -0.18277 -0.22200 16 1PZ 0.09502 -0.00560 0.01058 -0.01493 -0.21623 17 5 C 1S 0.22698 -0.04026 0.13093 -0.27363 -0.19904 18 1PX -0.03147 0.01988 -0.01651 -0.02390 -0.07285 19 1PY 0.16123 0.00333 0.08803 -0.18270 0.22254 20 1PZ -0.09471 -0.00555 -0.01004 0.01469 -0.21586 21 6 C 1S 0.45052 -0.01744 0.08637 -0.05584 0.36701 22 1PX -0.02345 0.03113 -0.02983 -0.18354 0.01679 23 1PY 0.01788 -0.00428 -0.00709 0.00367 0.13523 24 1PZ 0.01969 -0.02976 0.10418 -0.23212 -0.02703 25 7 H 1S 0.11783 -0.01052 -0.01818 0.21523 -0.09228 26 8 H 1S -0.11726 -0.04281 -0.01515 -0.19980 -0.09842 27 9 H 1S -0.21562 -0.00740 -0.02340 0.02642 0.25163 28 10 H 1S -0.10183 -0.01392 -0.07690 0.17624 -0.13893 29 11 H 1S 0.10225 -0.01397 0.07721 -0.17630 -0.13882 30 12 H 1S 0.21567 -0.00755 0.02278 -0.02655 0.25167 31 13 H 1S 0.11721 -0.04293 0.01537 0.19986 -0.09832 32 14 H 1S -0.11802 -0.01040 0.01836 -0.21514 -0.09223 33 15 C 1S 0.08243 0.24795 -0.34462 -0.06180 -0.04248 34 1PX -0.05085 -0.12912 -0.02473 -0.01354 -0.06130 35 1PY 0.05971 -0.21352 -0.23469 -0.04160 0.08050 36 1PZ 0.00355 -0.09978 0.04221 -0.01759 0.03677 37 16 C 1S -0.08401 0.24791 0.34483 0.06190 -0.04176 38 1PX 0.05065 -0.12911 0.02460 0.01351 -0.06110 39 1PY 0.05934 0.21376 -0.23450 -0.04160 -0.08104 40 1PZ -0.00310 -0.09941 -0.04260 0.01733 0.03644 41 17 C 1S 0.00093 0.44577 0.00007 0.00006 0.03931 42 1PX 0.00008 0.09703 0.00010 0.00008 0.02293 43 1PY -0.06681 -0.00021 0.28195 0.06837 0.00034 44 1PZ 0.00009 0.08246 0.00023 -0.00002 0.01775 45 18 H 1S 0.07446 0.10070 -0.25986 -0.02612 0.01371 46 19 H 1S -0.07522 0.10066 0.25994 0.02623 0.01435 47 20 H 1S 0.00049 0.23521 0.00005 -0.00003 0.01922 48 21 H 1S 0.00044 0.23733 0.00005 0.00007 0.02863 49 22 O 1S 0.09229 -0.36992 -0.11808 -0.03483 0.03679 50 1PX 0.05413 0.09862 -0.30255 -0.08134 0.01400 51 1PY 0.02207 0.16913 -0.06414 -0.01486 -0.03699 52 1PZ 0.02432 0.08015 -0.23244 -0.04238 0.03637 53 23 O 1S -0.09228 -0.37017 0.11777 0.03483 0.03696 54 1PX -0.05326 0.09847 0.30250 0.08146 0.01474 55 1PY 0.02187 -0.16923 -0.06470 -0.01501 0.03676 56 1PZ -0.02348 0.07979 0.23224 0.04225 0.03709 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62156 -0.60247 -0.58367 1 1 C 1S -0.00600 0.01752 -0.00540 -0.17284 0.00351 2 1PX -0.00569 -0.06962 0.17218 0.17835 -0.25744 3 1PY 0.06741 0.07324 -0.13855 -0.06666 -0.01853 4 1PZ -0.14634 -0.15179 -0.00263 0.06911 0.26319 5 2 C 1S -0.00582 0.01754 -0.00503 0.17286 0.00376 6 1PX -0.00585 -0.06975 0.17201 -0.17832 -0.25764 7 1PY -0.06720 -0.07288 0.13820 -0.06640 0.01826 8 1PZ -0.14651 -0.15191 -0.00246 -0.06974 0.26319 9 3 C 1S -0.01968 0.00390 -0.05554 -0.21920 -0.01735 10 1PX 0.04711 0.08944 0.03984 -0.04679 -0.05535 11 1PY -0.14465 -0.18811 0.24676 0.16923 0.00448 12 1PZ -0.05191 -0.04195 -0.07070 0.13983 0.12717 13 4 C 1S 0.05644 -0.00338 -0.03787 0.21860 -0.01533 14 1PX 0.08940 0.15537 -0.01905 0.04429 -0.08027 15 1PY -0.03137 -0.11717 0.17264 -0.12298 -0.05488 16 1PZ 0.16900 0.13707 -0.17077 0.14093 -0.04032 17 5 C 1S 0.05634 -0.00363 -0.03850 -0.21855 -0.01566 18 1PX 0.08939 0.15552 -0.01934 -0.04438 -0.08012 19 1PY 0.03091 0.11654 -0.17269 -0.12260 0.05491 20 1PZ 0.16903 0.13717 -0.17131 -0.14086 -0.04035 21 6 C 1S -0.01952 0.00397 -0.05506 0.21931 -0.01719 22 1PX 0.04731 0.08976 0.03967 0.04705 -0.05503 23 1PY 0.14481 0.18803 -0.24629 0.16966 -0.00402 24 1PZ -0.05181 -0.04185 -0.07158 -0.13957 0.12698 25 7 H 1S 0.11120 0.11454 -0.02568 -0.13279 -0.18417 26 8 H 1S -0.01646 0.03103 -0.13455 0.18357 0.21558 27 9 H 1S 0.09540 0.13327 -0.17565 -0.23882 -0.02381 28 10 H 1S 0.14213 0.14882 -0.16059 0.23340 -0.03031 29 11 H 1S 0.14204 0.14858 -0.16115 -0.23322 -0.03055 30 12 H 1S 0.09558 0.13330 -0.17513 0.23901 -0.02322 31 13 H 1S -0.01667 0.03090 -0.13489 -0.18365 0.21539 32 14 H 1S 0.11132 0.11450 -0.02533 0.13303 -0.18416 33 15 C 1S 0.06103 -0.01204 0.03062 0.04206 0.04332 34 1PX -0.09785 -0.01024 -0.16212 -0.12389 0.17882 35 1PY 0.25580 0.00579 0.10666 0.03075 0.14734 36 1PZ -0.21759 0.18952 0.04923 -0.05822 0.02764 37 16 C 1S 0.06104 -0.01203 0.03049 -0.04229 0.04328 38 1PX -0.09796 -0.01019 -0.16211 0.12402 0.17884 39 1PY -0.25545 -0.00612 -0.10673 0.03089 -0.14735 40 1PZ -0.21799 0.18945 0.04902 0.05859 0.02755 41 17 C 1S 0.09629 0.00947 0.03684 -0.00007 0.12411 42 1PX 0.26675 -0.28870 -0.05818 0.00016 0.19095 43 1PY -0.00012 -0.00009 -0.00016 0.16703 -0.00020 44 1PZ 0.09170 0.34003 0.35278 -0.00065 0.27747 45 18 H 1S 0.25942 -0.07183 0.07367 0.09654 0.02697 46 19 H 1S 0.25943 -0.07169 0.07375 -0.09701 0.02673 47 20 H 1S 0.09471 0.25500 0.25136 -0.00059 0.23568 48 21 H 1S 0.19927 -0.24038 -0.08244 0.00019 0.13927 49 22 O 1S 0.14881 -0.07000 0.10821 0.02471 -0.07302 50 1PX 0.08776 -0.24901 -0.10166 -0.14125 -0.24229 51 1PY -0.26458 0.04485 -0.20153 -0.03998 -0.08566 52 1PZ -0.05551 0.19873 0.18907 -0.12644 -0.14533 53 23 O 1S 0.14878 -0.07003 0.10816 -0.02507 -0.07298 54 1PX 0.08784 -0.24887 -0.10142 0.14170 -0.24222 55 1PY 0.26454 -0.04505 0.20116 -0.04096 0.08602 56 1PZ -0.05511 0.19886 0.18938 0.12594 -0.14498 16 17 18 19 20 O O O O O Eigenvalues -- -0.56781 -0.55264 -0.52881 -0.50294 -0.49928 1 1 C 1S 0.03415 0.01716 -0.01053 -0.03518 0.05833 2 1PX -0.03108 0.17922 -0.21830 -0.07803 0.14335 3 1PY 0.00632 -0.04676 -0.24514 0.01491 -0.19094 4 1PZ -0.10711 -0.24158 -0.20771 -0.22426 0.14628 5 2 C 1S -0.03415 0.01700 -0.01053 0.03465 0.05871 6 1PX 0.03150 0.17958 -0.21799 0.07693 0.14437 7 1PY 0.00604 0.04707 0.24579 0.01297 0.19064 8 1PZ 0.10705 -0.24143 -0.20718 0.22260 0.14935 9 3 C 1S 0.12095 0.01418 -0.01828 0.07807 0.01524 10 1PX -0.05752 0.08531 0.27310 -0.11039 -0.04676 11 1PY -0.06450 0.03471 0.03049 0.41155 0.01790 12 1PZ 0.00078 -0.04450 0.29792 0.09984 -0.10273 13 4 C 1S -0.09957 0.00548 0.00205 0.02670 -0.04406 14 1PX -0.06423 0.04414 0.01766 -0.14667 0.11285 15 1PY 0.05522 0.05100 -0.29048 0.02289 -0.18248 16 1PZ -0.09867 -0.07292 -0.24714 -0.25167 0.18260 17 5 C 1S 0.09961 0.00556 0.00222 -0.02624 -0.04441 18 1PX 0.06438 0.04406 0.01831 0.14517 0.11480 19 1PY 0.05460 -0.05090 0.29096 0.02083 0.18223 20 1PZ 0.09890 -0.07292 -0.24647 0.25005 0.18576 21 6 C 1S -0.12094 0.01409 -0.01834 -0.07818 0.01437 22 1PX 0.05736 0.08512 0.27320 0.11122 -0.04539 23 1PY -0.06472 -0.03489 -0.03143 0.41163 -0.01305 24 1PZ -0.00136 -0.04445 0.29772 -0.09797 -0.10398 25 7 H 1S 0.09836 0.15930 0.06647 0.13895 -0.12590 26 8 H 1S -0.01185 -0.17575 0.02280 0.02210 -0.06998 27 9 H 1S 0.09696 -0.00466 -0.02650 -0.28403 -0.00720 28 10 H 1S -0.14111 -0.04156 -0.02468 -0.18139 0.18390 29 11 H 1S 0.14109 -0.04147 -0.02435 0.17967 0.18591 30 12 H 1S -0.09704 -0.00485 -0.02656 0.28401 -0.00399 31 13 H 1S 0.01151 -0.17558 0.02263 -0.02191 -0.07021 32 14 H 1S -0.09827 0.15927 0.06630 -0.13755 -0.12751 33 15 C 1S 0.18089 -0.06151 0.02403 -0.06281 0.04861 34 1PX -0.19483 0.18879 -0.07554 0.00157 -0.04474 35 1PY 0.11174 0.14478 -0.07095 -0.01206 -0.28158 36 1PZ -0.22508 0.20823 0.01160 0.01273 0.16296 37 16 C 1S -0.18093 -0.06136 0.02382 0.06212 0.04944 38 1PX 0.19509 0.18862 -0.07543 -0.00100 -0.04458 39 1PY 0.11123 -0.14525 0.07100 -0.01578 0.28114 40 1PZ 0.22536 0.20764 0.01169 -0.01501 0.16321 41 17 C 1S 0.00005 0.09144 -0.02494 0.00033 -0.05314 42 1PX 0.00024 0.28157 0.06756 -0.00216 0.29752 43 1PY 0.32442 -0.00029 0.00022 -0.07699 -0.00071 44 1PZ 0.00043 -0.06253 -0.04602 -0.00051 0.05256 45 18 H 1S 0.30386 -0.09544 -0.01357 -0.03228 -0.18995 46 19 H 1S -0.30395 -0.09506 -0.01370 0.03480 -0.18943 47 20 H 1S 0.00014 -0.02239 -0.05660 0.00005 -0.01620 48 21 H 1S 0.00009 0.25977 0.04667 -0.00133 0.18393 49 22 O 1S 0.07562 -0.13722 0.04719 -0.04483 0.09113 50 1PX -0.26917 -0.22072 0.06208 0.01524 -0.01146 51 1PY -0.11718 0.07421 -0.07446 0.12813 -0.21839 52 1PZ -0.16627 -0.25074 0.05337 -0.01554 0.01345 53 23 O 1S -0.07572 -0.13700 0.04697 0.04354 0.09188 54 1PX 0.26885 -0.22129 0.06216 -0.01491 -0.01137 55 1PY -0.11735 -0.07343 0.07397 0.12495 0.22044 56 1PZ 0.16589 -0.25085 0.05371 0.01561 0.01379 21 22 23 24 25 O O O O O Eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 1 1 C 1S -0.06097 -0.00436 0.02760 0.00122 -0.01185 2 1PX -0.16374 0.02022 0.21354 0.13962 -0.31896 3 1PY 0.35173 -0.00505 -0.00461 0.10320 -0.00675 4 1PZ -0.09787 0.05939 -0.21970 -0.14103 0.20430 5 2 C 1S -0.06090 0.00437 -0.02763 0.00085 0.01187 6 1PX -0.16400 -0.02003 -0.21586 0.13604 0.31873 7 1PY -0.35132 -0.00455 -0.00302 -0.10313 -0.00634 8 1PZ -0.09782 -0.05976 0.22182 -0.13842 -0.20403 9 3 C 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0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857814 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.870746 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.993835 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993898 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.786552 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825349 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.825304 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873672 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871903 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425762 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425985 Mulliken charges: 1 1 C -0.264626 2 C -0.264477 3 C -0.096919 4 C -0.174234 5 C -0.174712 6 C -0.096397 7 H 0.129269 8 H 0.142168 9 H 0.132070 10 H 0.143301 11 H 0.143327 12 H 0.132051 13 H 0.142186 14 H 0.129254 15 C 0.006165 16 C 0.006102 17 C 0.213448 18 H 0.174651 19 H 0.174696 20 H 0.126328 21 H 0.128097 22 O -0.425762 23 O -0.425985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006829 2 C 0.006945 3 C 0.035151 4 C -0.030933 5 C -0.031385 6 C 0.035654 15 C 0.180816 16 C 0.180798 17 C 0.467872 22 O -0.425762 23 O -0.425985 APT charges: 1 1 C -0.275331 2 C -0.275237 3 C -0.034161 4 C -0.219974 5 C -0.221194 6 C -0.033393 7 H 0.120278 8 H 0.137799 9 H 0.123925 10 H 0.156458 11 H 0.156560 12 H 0.124062 13 H 0.137787 14 H 0.120265 15 C 0.146933 16 C 0.148180 17 C 0.387563 18 H 0.160120 19 H 0.159840 20 H 0.060219 21 H 0.104252 22 O -0.592688 23 O -0.592206 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017266 2 C -0.017173 3 C 0.089763 4 C -0.063516 5 C -0.064634 6 C 0.090669 15 C 0.307052 16 C 0.308020 17 C 0.552034 22 O -0.592688 23 O -0.592206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1533 Y= 0.0005 Z= -0.8205 Tot= 1.4153 N-N= 3.821431497383D+02 E-N=-6.880786331898D+02 KE=-3.752901470968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165561 -1.023690 2 O -1.086788 -1.118417 3 O -1.057416 -0.868343 4 O -0.964280 -0.969647 5 O -0.953677 -0.967448 6 O -0.944942 -0.984050 7 O -0.867808 -0.803185 8 O -0.801066 -0.736019 9 O -0.787726 -0.817640 10 O -0.765504 -0.794922 11 O -0.658267 -0.633353 12 O -0.634239 -0.606774 13 O -0.621562 -0.602758 14 O -0.602474 -0.640948 15 O -0.583671 -0.555584 16 O -0.567806 -0.543476 17 O -0.552638 -0.507342 18 O -0.528811 -0.499503 19 O -0.502939 -0.527591 20 O -0.499276 -0.493969 21 O -0.493848 -0.487826 22 O -0.486209 -0.342745 23 O -0.463800 -0.415824 24 O -0.461723 -0.470801 25 O -0.443938 -0.403938 26 O -0.429387 -0.448087 27 O -0.423912 -0.445390 28 O -0.388797 -0.382053 29 O -0.308462 -0.370855 30 O -0.298950 -0.302332 31 V 0.016329 -0.300343 32 V 0.017887 -0.285258 33 V 0.061143 -0.190743 34 V 0.083465 -0.151132 35 V 0.089348 -0.257393 36 V 0.113459 -0.133734 37 V 0.143964 -0.214546 38 V 0.148810 -0.227474 39 V 0.162428 -0.159861 40 V 0.168107 -0.154098 41 V 0.173741 -0.219015 42 V 0.184887 -0.270748 43 V 0.185579 -0.196654 44 V 0.188634 -0.267268 45 V 0.192293 -0.245691 46 V 0.199775 -0.225974 47 V 0.207498 -0.259815 48 V 0.208362 -0.240240 49 V 0.212166 -0.257031 50 V 0.217981 -0.270277 51 V 0.219146 -0.261671 52 V 0.227081 -0.263245 53 V 0.230034 -0.261817 54 V 0.236028 -0.243487 55 V 0.239535 -0.246712 56 V 0.241072 -0.215527 Total kinetic energy from orbitals=-3.752901470968D+01 Exact polarizability: 83.321 0.008 86.559 -2.893 0.022 76.883 Approx polarizability: 57.122 0.010 83.072 -0.856 0.032 68.591 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 --- -935.7885 -3.6005 -2.6359 -0.1987 0.0076 0.3409 Low frequencies --- 1.2966 77.0566 127.2110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3993127 6.6551315 9.7261359 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 -- -935.7885 77.0566 127.2110 Red. masses -- 6.6535 3.9371 4.6129 Frc consts -- 3.4329 0.0138 0.0440 IR Inten -- 0.6405 0.0854 0.2477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.08 -0.08 -0.12 0.06 0.12 2 6 -0.01 0.00 0.00 0.03 -0.08 0.08 0.13 0.06 -0.12 3 6 0.23 0.07 -0.24 0.16 0.06 0.01 0.20 0.10 -0.16 4 6 0.03 0.11 0.06 0.09 0.12 0.01 0.05 0.04 -0.05 5 6 0.03 -0.11 0.06 -0.09 0.12 -0.01 -0.05 0.04 0.05 6 6 0.23 -0.07 -0.24 -0.16 0.06 -0.01 -0.20 0.10 0.16 7 1 -0.07 -0.01 -0.01 0.09 -0.18 -0.11 -0.22 0.23 0.17 8 1 0.03 -0.02 0.06 0.09 -0.07 0.24 0.17 -0.16 -0.20 9 1 0.03 0.02 0.00 0.26 0.07 0.04 0.18 0.09 -0.14 10 1 -0.20 -0.05 0.08 0.16 0.19 0.01 0.05 0.01 -0.08 11 1 -0.20 0.05 0.08 -0.16 0.19 -0.01 -0.05 0.01 0.08 12 1 0.03 -0.02 0.00 -0.26 0.07 -0.04 -0.18 0.09 0.14 13 1 0.03 0.02 0.06 -0.09 -0.07 -0.24 -0.17 -0.16 0.20 14 1 -0.07 0.01 -0.01 -0.09 -0.18 0.11 0.22 0.23 -0.17 15 6 -0.24 0.13 0.22 0.05 0.07 0.05 0.04 -0.12 -0.08 16 6 -0.24 -0.13 0.22 -0.05 0.07 -0.05 -0.04 -0.12 0.08 17 6 -0.02 0.00 -0.01 0.00 -0.17 0.00 0.00 -0.02 0.00 18 1 0.28 -0.13 -0.30 0.08 0.18 0.15 -0.16 -0.12 0.03 19 1 0.28 0.13 -0.30 -0.08 0.18 -0.15 0.16 -0.12 -0.03 20 1 0.00 0.00 -0.01 0.00 -0.30 0.00 0.00 0.11 0.00 21 1 -0.02 0.00 -0.01 0.00 -0.15 0.00 0.00 -0.04 0.00 22 8 0.00 0.01 -0.01 -0.03 -0.06 -0.16 0.01 -0.06 0.11 23 8 0.00 -0.01 -0.01 0.03 -0.06 0.16 -0.01 -0.06 -0.11 4 5 6 A A A Frequencies -- 158.6213 182.4438 203.9670 Red. masses -- 2.9494 2.2862 3.5191 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2224 0.0946 7.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 2 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 3 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 4 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 5 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 6 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 7 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 8 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 9 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 10 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 11 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 14 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.16 0.00 -0.02 15 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 16 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 17 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 18 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 19 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 20 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 21 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 22 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 23 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 7 8 9 A A A Frequencies -- 224.7349 256.3726 359.3142 Red. masses -- 4.4986 4.4626 2.9003 Frc consts -- 0.1339 0.1728 0.2206 IR Inten -- 0.0086 6.4322 2.7776 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 -0.08 0.22 0.00 -0.08 -0.01 0.00 0.10 2 6 -0.06 0.11 0.08 0.22 0.00 -0.08 -0.01 0.00 0.10 3 6 0.01 0.04 -0.04 0.08 -0.01 0.08 0.11 0.02 -0.06 4 6 0.02 0.00 -0.02 0.04 0.00 0.09 -0.15 0.00 0.05 5 6 -0.02 0.00 0.02 0.04 0.00 0.09 -0.15 0.00 0.05 6 6 -0.01 0.04 0.04 0.08 0.01 0.08 0.11 -0.02 -0.06 7 1 0.28 0.00 -0.10 0.39 0.00 -0.08 -0.21 0.01 0.09 8 1 -0.03 0.24 0.29 0.15 0.00 -0.26 0.06 0.01 0.30 9 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 0.27 0.05 -0.14 10 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 -0.32 0.00 0.15 11 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 -0.32 0.00 0.15 12 1 0.06 0.04 0.06 0.08 0.01 0.12 0.27 -0.05 -0.14 13 1 0.03 0.24 -0.29 0.15 0.00 -0.26 0.06 -0.01 0.30 14 1 -0.28 0.01 0.10 0.39 0.00 -0.08 -0.21 -0.01 0.09 15 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 0.10 -0.01 -0.15 16 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 0.10 0.01 -0.15 17 6 0.00 0.06 0.00 -0.09 0.00 -0.09 0.01 0.00 -0.02 18 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 0.12 0.01 -0.14 19 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 0.12 -0.01 -0.14 20 1 0.00 -0.07 0.00 0.11 0.00 -0.06 0.08 0.00 -0.01 21 1 0.00 0.30 0.00 -0.16 0.00 -0.29 -0.02 0.00 -0.10 22 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 -0.03 -0.01 0.04 23 8 -0.24 -0.02 0.12 -0.20 0.01 0.06 -0.03 0.01 0.04 10 11 12 A A A Frequencies -- 456.2047 527.1942 535.0276 Red. masses -- 2.4998 5.0176 4.4478 Frc consts -- 0.3065 0.8216 0.7501 IR Inten -- 0.5463 1.1993 1.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 -0.16 0.18 -0.12 0.06 -0.09 0.03 2 6 0.00 0.03 -0.01 0.16 0.18 0.12 -0.06 -0.09 -0.04 3 6 -0.07 -0.02 0.05 0.11 -0.03 0.11 0.00 0.05 -0.08 4 6 0.19 0.02 -0.08 0.02 -0.14 0.17 -0.12 0.11 -0.06 5 6 -0.19 0.02 0.08 -0.02 -0.14 -0.17 0.13 0.11 0.06 6 6 0.07 -0.02 -0.05 -0.11 -0.03 -0.11 0.00 0.05 0.08 7 1 -0.12 0.05 0.01 -0.19 0.13 -0.14 0.20 -0.11 0.03 8 1 -0.05 0.02 -0.14 0.19 0.14 0.17 -0.02 -0.06 0.09 9 1 -0.07 -0.01 0.02 0.06 -0.01 -0.08 0.17 0.07 -0.05 10 1 0.56 0.08 -0.25 -0.12 -0.04 0.30 -0.28 0.02 -0.01 11 1 -0.56 0.08 0.25 0.12 -0.04 -0.30 0.28 0.02 0.01 12 1 0.08 -0.01 -0.02 -0.06 -0.01 0.08 -0.17 0.07 0.05 13 1 0.05 0.02 0.14 -0.19 0.14 -0.17 0.02 -0.06 -0.09 14 1 0.12 0.05 -0.01 0.19 0.13 0.14 -0.20 -0.11 -0.03 15 6 -0.09 -0.01 0.08 -0.12 0.01 0.13 -0.21 -0.01 0.23 16 6 0.09 -0.01 -0.08 0.12 0.01 -0.13 0.21 -0.01 -0.23 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.03 0.01 -0.14 0.05 0.16 -0.28 0.05 0.29 19 1 0.02 -0.03 -0.01 0.14 0.05 -0.16 0.28 0.05 -0.29 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 22 8 -0.02 -0.02 0.03 -0.02 -0.03 0.05 -0.01 -0.05 0.08 23 8 0.02 -0.02 -0.03 0.02 -0.03 -0.05 0.01 -0.05 -0.08 13 14 15 A A A Frequencies -- 569.8925 695.6763 769.1004 Red. masses -- 5.8603 6.8215 1.2591 Frc consts -- 1.1214 1.9451 0.4388 IR Inten -- 3.3556 0.4107 16.3585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 2 6 -0.15 0.04 -0.12 0.01 0.00 0.01 -0.05 0.00 0.08 3 6 -0.04 0.34 0.02 0.00 -0.02 0.01 0.00 -0.04 0.00 4 6 0.10 0.02 0.20 0.00 0.00 0.00 0.00 0.01 -0.01 5 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 -0.04 -0.34 0.02 0.00 0.02 0.01 0.00 0.04 0.00 7 1 0.07 0.04 -0.08 0.03 -0.01 0.00 0.36 -0.26 -0.02 8 1 -0.13 -0.12 -0.23 0.00 0.00 -0.02 -0.10 -0.25 -0.35 9 1 -0.03 0.33 -0.03 -0.04 -0.03 0.05 -0.05 -0.04 0.02 10 1 0.10 -0.19 0.05 -0.03 0.01 0.02 -0.08 0.02 0.04 11 1 0.10 0.19 0.05 -0.03 -0.01 0.02 -0.08 -0.02 0.04 12 1 -0.03 -0.33 -0.03 -0.04 0.03 0.05 -0.05 0.04 0.02 13 1 -0.13 0.12 -0.23 0.00 0.00 -0.02 -0.10 0.25 -0.35 14 1 0.07 -0.04 -0.08 0.02 0.01 0.00 0.36 0.26 -0.02 15 6 0.06 0.00 -0.09 -0.14 -0.03 -0.13 0.01 0.02 -0.02 16 6 0.06 0.00 -0.09 -0.14 0.03 -0.13 0.01 -0.02 -0.02 17 6 0.01 0.00 0.01 0.22 0.00 0.18 0.00 0.00 0.00 18 1 0.12 0.02 -0.10 0.16 0.32 0.08 0.20 -0.07 -0.20 19 1 0.12 -0.02 -0.10 0.16 -0.32 0.08 0.20 0.07 -0.20 20 1 0.02 0.00 0.01 0.43 0.00 0.22 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 22 8 0.01 0.00 0.01 0.00 0.37 0.00 0.01 -0.01 0.00 23 8 0.01 0.00 0.01 0.00 -0.37 0.00 0.01 0.01 0.00 16 17 18 A A A Frequencies -- 778.1771 788.6829 824.0730 Red. masses -- 5.5401 1.1472 2.2541 Frc consts -- 1.9766 0.4204 0.9019 IR Inten -- 1.1558 50.1041 16.0501 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 2 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 3 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 4 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 5 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 6 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 7 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.11 -0.05 0.00 8 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 9 1 0.28 0.13 -0.24 0.40 0.09 -0.25 0.21 0.16 -0.19 10 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 11 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 12 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 13 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 14 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.10 -0.05 0.00 15 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 16 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 17 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 18 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 19 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.27 0.10 -0.36 20 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 21 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 22 8 0.16 -0.14 0.09 -0.01 0.01 -0.01 -0.01 0.03 -0.01 23 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 19 20 21 A A A Frequencies -- 860.7894 862.1837 931.7397 Red. masses -- 1.3618 1.1654 1.6622 Frc consts -- 0.5945 0.5104 0.8502 IR Inten -- 18.3714 14.1269 1.7905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.02 0.01 -0.01 0.02 -0.04 0.06 2 6 0.02 0.02 0.01 0.02 -0.01 -0.02 -0.02 -0.03 -0.06 3 6 -0.01 -0.08 0.01 -0.03 -0.01 0.02 0.01 0.08 -0.01 4 6 -0.01 0.04 -0.03 -0.04 0.00 0.04 0.11 -0.04 0.03 5 6 0.00 0.04 0.05 -0.05 -0.01 0.03 -0.11 -0.04 -0.03 6 6 0.00 -0.07 0.00 -0.03 0.03 0.02 -0.01 0.08 0.01 7 1 -0.03 0.04 -0.01 -0.08 0.11 0.03 0.16 -0.07 0.05 8 1 0.01 0.08 0.04 -0.01 0.13 0.08 0.04 -0.06 0.08 9 1 -0.19 -0.11 0.15 -0.07 -0.03 0.09 -0.49 -0.03 0.27 10 1 0.04 0.06 -0.04 0.35 0.04 -0.15 -0.26 -0.07 0.21 11 1 0.07 0.05 0.00 0.34 -0.06 -0.15 0.27 -0.07 -0.21 12 1 0.17 -0.10 -0.12 -0.12 0.05 0.12 0.48 -0.03 -0.26 13 1 -0.01 0.03 -0.02 -0.01 -0.15 0.08 -0.04 -0.05 -0.08 14 1 0.00 0.00 0.02 -0.08 -0.12 0.03 -0.16 -0.07 -0.05 15 6 0.06 0.01 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.01 16 6 -0.06 0.01 0.02 0.01 -0.03 -0.02 0.01 0.02 -0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 18 1 -0.34 0.23 0.37 0.40 -0.19 -0.41 -0.05 0.01 0.02 19 1 0.45 0.28 -0.48 0.30 0.13 -0.30 0.04 0.01 -0.01 20 1 0.00 0.04 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.00 0.06 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 23 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 945.5731 958.4811 970.0087 Red. masses -- 1.4367 1.4857 2.0522 Frc consts -- 0.7569 0.8041 1.1377 IR Inten -- 0.0792 0.0000 56.4879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 2 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 3 6 -0.03 -0.05 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 4 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 5 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 6 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 7 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 8 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 9 1 0.46 0.05 -0.22 -0.21 -0.02 0.16 -0.03 -0.01 0.03 10 1 -0.25 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 11 1 -0.24 0.01 0.17 -0.50 0.01 0.25 -0.01 0.00 0.00 12 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 13 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 14 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 15 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.00 0.02 16 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 17 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 18 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.39 0.30 0.14 19 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 20 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 21 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 22 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 23 8 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.4023 997.4065 1006.3458 Red. masses -- 1.4933 2.3956 1.6744 Frc consts -- 0.8665 1.4041 0.9991 IR Inten -- 0.7622 4.0119 0.6927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 2 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 3 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 4 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.02 0.03 5 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 6 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 7 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 8 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 9 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.12 10 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 11 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 12 1 -0.01 -0.01 -0.05 0.03 0.12 0.44 -0.33 0.02 0.13 13 1 0.01 -0.02 0.01 -0.03 0.22 -0.06 -0.08 0.12 -0.20 14 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 15 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 16 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 17 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 18 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 19 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 20 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 21 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 22 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 23 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7802 1043.7078 1049.3928 Red. masses -- 1.1222 1.7906 2.1144 Frc consts -- 0.7107 1.1492 1.3719 IR Inten -- 4.8491 35.4706 12.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.13 0.01 0.01 2 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.13 0.01 -0.01 3 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 6 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 7 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 0.01 0.27 0.10 8 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 -0.22 0.11 -0.25 9 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 10 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 11 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 12 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 13 1 0.01 0.00 0.02 0.04 0.11 0.01 0.22 0.11 0.25 14 1 0.01 0.01 0.00 -0.02 0.04 -0.03 -0.01 0.27 -0.10 15 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 16 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 17 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 18 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 0.11 -0.04 -0.08 19 1 -0.17 0.09 -0.04 -0.40 0.42 -0.21 -0.11 -0.05 0.08 20 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 21 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 22 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 23 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 31 32 33 A A A Frequencies -- 1064.7039 1091.6386 1111.7334 Red. masses -- 3.9896 2.7106 1.7735 Frc consts -- 2.6646 1.9032 1.2914 IR Inten -- 0.2506 21.4312 15.6215 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.02 0.00 -0.04 0.02 0.06 0.06 2 6 -0.05 0.00 -0.02 -0.02 0.00 -0.04 0.02 -0.06 0.06 3 6 0.04 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.08 -0.01 4 6 -0.01 0.00 0.03 0.00 -0.03 0.02 -0.02 0.07 -0.08 5 6 0.01 0.00 -0.03 0.00 0.03 0.02 -0.02 -0.07 -0.08 6 6 -0.04 -0.02 0.01 0.03 0.01 0.01 -0.01 -0.08 -0.01 7 1 0.03 0.08 0.04 -0.15 -0.21 -0.12 0.26 0.33 0.17 8 1 -0.08 0.07 -0.07 0.18 -0.34 0.13 -0.12 0.20 -0.07 9 1 -0.06 -0.03 0.02 -0.13 -0.03 -0.02 0.15 0.06 0.37 10 1 0.08 0.14 0.08 0.04 0.01 0.03 -0.07 0.02 -0.08 11 1 -0.08 0.14 -0.08 0.04 -0.01 0.03 -0.07 -0.02 -0.08 12 1 0.06 -0.03 -0.02 -0.13 0.03 -0.02 0.15 -0.06 0.37 13 1 0.08 0.07 0.06 0.18 0.34 0.13 -0.12 -0.20 -0.07 14 1 -0.03 0.08 -0.04 -0.15 0.21 -0.12 0.26 -0.34 0.17 15 6 -0.18 -0.02 -0.18 0.13 -0.03 0.11 0.06 -0.01 0.04 16 6 0.18 -0.02 0.18 0.13 0.03 0.11 0.06 0.01 0.04 17 6 0.00 0.21 0.00 -0.10 0.00 -0.10 -0.02 0.00 -0.02 18 1 -0.38 0.09 0.09 -0.05 -0.34 -0.11 -0.09 -0.13 -0.01 19 1 0.38 0.09 -0.09 -0.04 0.34 -0.11 -0.09 0.13 -0.01 20 1 0.00 0.03 0.00 -0.22 0.00 -0.10 -0.07 0.00 -0.03 21 1 0.00 -0.56 0.00 -0.09 0.00 -0.10 -0.02 0.00 -0.03 22 8 -0.13 -0.05 -0.11 -0.06 0.14 -0.02 -0.03 0.05 -0.01 23 8 0.13 -0.05 0.11 -0.06 -0.14 -0.02 -0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1140.6982 1141.6787 1167.4070 Red. masses -- 1.3703 1.1135 2.5704 Frc consts -- 1.0506 0.8551 2.0640 IR Inten -- 4.6001 1.6773 184.5315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 2 6 -0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 3 6 0.07 -0.05 -0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 4 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 -0.02 0.01 5 6 0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 0.01 6 6 0.07 0.05 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 7 1 0.13 0.26 0.11 -0.09 -0.41 -0.11 0.05 0.06 0.02 8 1 -0.23 0.33 -0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 9 1 -0.25 -0.06 -0.26 0.05 -0.01 0.08 -0.06 -0.01 -0.07 10 1 0.08 0.11 0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 11 1 0.08 -0.11 0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 12 1 -0.25 0.06 -0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 13 1 -0.23 -0.33 -0.21 0.18 0.50 0.11 0.00 0.00 0.03 14 1 0.13 -0.26 0.11 0.09 -0.42 0.11 0.05 -0.06 0.02 15 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 16 6 0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.13 0.00 0.10 18 1 -0.15 -0.06 0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 19 1 -0.15 0.06 0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 20 1 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.07 0.00 0.04 21 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.03 0.00 -0.07 22 8 -0.01 0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 23 8 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 37 38 39 A A A Frequencies -- 1173.5567 1190.3591 1192.2794 Red. masses -- 1.2154 1.0331 1.3283 Frc consts -- 0.9863 0.8625 1.1125 IR Inten -- 4.0046 0.0077 3.4728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.06 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.03 0.01 0.01 0.02 0.00 -0.01 0.00 4 6 0.00 0.04 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 7 1 0.00 -0.01 0.00 0.03 0.18 0.06 -0.01 0.00 0.00 8 1 0.05 -0.05 0.05 -0.03 0.06 0.01 0.01 -0.01 0.01 9 1 0.04 0.04 0.02 0.30 0.00 0.49 -0.04 -0.01 -0.05 10 1 0.07 0.61 0.30 -0.05 -0.31 -0.16 0.01 0.06 0.03 11 1 0.07 -0.61 0.30 0.05 -0.31 0.16 -0.01 0.06 -0.03 12 1 0.04 -0.04 0.02 -0.30 0.00 -0.49 0.04 -0.01 0.05 13 1 0.05 0.05 0.05 0.03 0.06 -0.01 -0.01 -0.01 -0.01 14 1 0.00 0.01 0.00 -0.03 0.18 -0.06 0.01 0.00 0.00 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 0.04 16 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 17 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.04 0.00 18 1 0.07 0.03 0.00 -0.06 -0.03 -0.01 -0.37 -0.39 -0.20 19 1 0.07 -0.03 0.00 0.06 -0.03 0.01 0.37 -0.39 0.20 20 1 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 21 1 0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.35 0.00 22 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.03 23 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.03 -0.05 0.03 40 41 42 A A A Frequencies -- 1201.4365 1269.9944 1276.9548 Red. masses -- 1.1076 1.1119 1.5413 Frc consts -- 0.9420 1.0567 1.4808 IR Inten -- 1.8887 15.8599 4.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 2 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 3 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 4 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 7 1 0.24 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 8 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.27 9 1 -0.19 0.01 -0.25 -0.04 0.01 -0.06 -0.18 0.02 -0.20 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 12 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 13 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.28 14 1 0.23 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 15 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 19 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 20 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 21 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 22 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3381 1287.3925 1301.8324 Red. masses -- 1.4485 1.1223 1.5252 Frc consts -- 1.4100 1.0959 1.5230 IR Inten -- 39.2144 2.5274 9.8631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 6 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 7 1 0.45 -0.09 -0.02 -0.02 0.02 0.01 0.06 0.06 0.03 8 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 9 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 10 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 11 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 12 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 13 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 14 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 15 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 16 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 17 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 18 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.13 0.08 19 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.14 -0.08 20 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 21 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 22 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 23 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 46 47 48 A A A Frequencies -- 1305.4268 1345.4580 1394.5392 Red. masses -- 1.3632 1.8487 4.6191 Frc consts -- 1.3688 1.9718 5.2926 IR Inten -- 2.2933 17.2364 35.7332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.11 0.11 0.09 0.02 -0.02 0.00 2 6 0.00 0.03 0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 3 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 4 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 0.18 0.07 5 6 0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 6 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 7 1 -0.12 -0.14 -0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 8 1 0.08 -0.14 0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 9 1 0.20 0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 10 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 11 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 0.05 -0.03 -0.03 12 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 13 1 -0.08 -0.14 -0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 14 1 0.12 -0.14 0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 15 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.30 -0.03 16 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 17 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 18 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 19 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 20 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 21 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 22 8 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 23 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 49 50 51 A A A Frequencies -- 1441.6258 1557.4991 1607.5566 Red. masses -- 3.4398 8.7814 7.9825 Frc consts -- 4.2121 12.5508 12.1540 IR Inten -- 1.2709 17.0860 5.9502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 0.04 -0.01 0.04 2 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 -0.04 -0.01 -0.04 3 6 0.12 0.02 0.20 0.11 0.13 0.19 0.17 0.15 0.33 4 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 5 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.19 0.12 -0.19 0.32 6 6 0.12 -0.02 0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 7 1 -0.14 -0.13 -0.07 -0.13 -0.11 -0.04 0.15 0.10 0.04 8 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 -0.03 0.06 -0.06 9 1 -0.23 0.06 -0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 10 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 11 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 12 1 -0.23 -0.05 -0.38 0.04 -0.09 0.09 0.09 0.14 0.06 13 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 0.03 0.05 0.06 14 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 -0.16 0.10 -0.04 15 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 0.02 0.00 0.00 16 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 -0.05 0.01 0.03 19 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 20 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.2039 2661.2385 2675.5191 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5033 25.0312 69.6803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 2 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 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 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 8 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.16 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 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 -0.02 0.00 13 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 14 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2699.4887 2737.0290 2738.5921 Red. masses -- 1.0403 1.0584 1.0649 Frc consts -- 4.4667 4.6714 4.7057 IR Inten -- 28.9525 1.0361 25.7086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 3 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 7 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.01 0.08 -0.21 8 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.24 0.08 -0.10 9 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.07 0.49 0.05 10 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 11 1 0.00 0.00 -0.01 -0.04 -0.04 -0.06 -0.06 -0.07 -0.11 12 1 0.00 0.00 0.00 0.05 0.33 -0.04 0.08 0.53 -0.06 13 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.16 0.06 0.07 14 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.11 0.31 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 17 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 19 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.17 -0.18 20 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 2738.7396 2742.8085 2748.2194 Red. masses -- 1.0473 1.0707 1.0742 Frc consts -- 4.6284 4.7458 4.7802 IR Inten -- 39.1710 9.6896 204.9804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 -0.05 -0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 0.02 0.00 7 1 -0.04 -0.18 0.51 -0.01 -0.04 0.12 0.00 -0.01 0.04 8 1 0.37 0.13 -0.16 0.08 0.03 -0.04 -0.02 -0.01 0.01 9 1 0.03 -0.21 -0.02 -0.09 0.64 0.07 0.04 -0.28 -0.03 10 1 -0.01 0.01 -0.01 0.06 -0.08 0.11 -0.02 0.02 -0.03 11 1 0.01 0.01 0.01 0.06 0.07 0.11 0.02 0.02 0.03 12 1 0.02 0.12 -0.01 -0.09 -0.62 0.07 -0.04 -0.29 0.03 13 1 0.41 -0.14 -0.17 0.08 -0.03 -0.04 0.02 -0.01 -0.01 14 1 -0.03 0.17 0.46 -0.01 0.04 0.12 0.00 -0.01 -0.03 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.03 16 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.04 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 -0.03 -0.06 0.13 -0.13 0.21 -0.43 0.44 19 1 0.00 0.01 0.01 -0.07 -0.13 -0.14 -0.20 -0.42 -0.43 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 2754.8351 2758.5200 2769.1182 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0771 65.8528 57.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 6 0.01 0.00 0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 5 6 0.01 0.00 0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 1 0.00 0.02 -0.04 0.00 0.00 0.00 0.00 0.01 -0.04 8 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 9 1 0.02 -0.15 -0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 10 1 -0.08 0.09 -0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 11 1 -0.08 -0.09 -0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 12 1 0.02 0.15 -0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 13 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 14 1 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 15 6 0.02 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.02 0.04 0.04 0.00 0.00 0.00 0.00 0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.21 0.43 -0.44 -0.01 0.02 -0.02 -0.04 0.09 -0.09 19 1 -0.21 -0.44 -0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 20 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 21 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.908561668.816081815.09356 X 0.99938 -0.00003 0.03515 Y 0.00003 1.00000 -0.00011 Z -0.03515 0.00011 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95338 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469025.7 (Joules/Mol) 112.09984 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.87 183.03 228.22 262.50 293.46 (Kelvin) 323.34 368.86 516.97 656.38 758.51 769.78 819.95 1000.92 1106.56 1119.62 1134.74 1185.66 1238.48 1240.49 1340.56 1360.47 1379.04 1395.62 1427.84 1435.04 1447.91 1491.69 1501.66 1509.84 1531.87 1570.62 1599.53 1641.21 1642.62 1679.64 1688.48 1712.66 1715.42 1728.60 1827.24 1837.25 1849.31 1852.27 1873.04 1878.22 1935.81 2006.43 2074.18 2240.89 2312.91 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.07 3963.59 3968.89 3984.14 Zero-point correction= 0.178642 (Hartree/Particle) Thermal correction to Energy= 0.188161 Thermal correction to Enthalpy= 0.189105 Thermal correction to Gibbs Free Energy= 0.144096 Sum of electronic and zero-point Energies= 0.172489 Sum of electronic and thermal Energies= 0.182007 Sum of electronic and thermal Enthalpies= 0.182951 Sum of electronic and thermal Free Energies= 0.137942 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.073 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.295 31.695 24.345 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.988 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525412D-66 -66.279500 -152.614189 Total V=0 0.776530D+16 15.890158 36.588442 Vib (Bot) 0.119016D-79 -79.924394 -184.032718 Vib (Bot) 1 0.267383D+01 0.427133 0.983510 Vib (Bot) 2 0.160369D+01 0.205119 0.472305 Vib (Bot) 3 0.127506D+01 0.105529 0.242990 Vib (Bot) 4 0.109996D+01 0.041376 0.095272 Vib (Bot) 5 0.976091D+00 -0.010510 -0.024200 Vib (Bot) 6 0.878402D+00 -0.056307 -0.129651 Vib (Bot) 7 0.758959D+00 -0.119782 -0.275808 Vib (Bot) 8 0.510345D+00 -0.292136 -0.672668 Vib (Bot) 9 0.374001D+00 -0.427128 -0.983498 Vib (Bot) 10 0.304151D+00 -0.516911 -1.190232 Vib (Bot) 11 0.297515D+00 -0.526491 -1.212289 Vib (Bot) 12 0.270089D+00 -0.568493 -1.309003 Vib (V=0) 0.175899D+03 2.245264 5.169913 Vib (V=0) 1 0.322017D+01 0.507879 1.169435 Vib (V=0) 2 0.217982D+01 0.338421 0.779244 Vib (V=0) 3 0.186959D+01 0.271745 0.625717 Vib (V=0) 4 0.170827D+01 0.232556 0.535479 Vib (V=0) 5 0.159670D+01 0.203224 0.467940 Vib (V=0) 6 0.151074D+01 0.179189 0.412598 Vib (V=0) 7 0.140886D+01 0.148867 0.342778 Vib (V=0) 8 0.121446D+01 0.084383 0.194299 Vib (V=0) 9 0.112440D+01 0.050921 0.117250 Vib (V=0) 10 0.108524D+01 0.035526 0.081803 Vib (V=0) 11 0.108182D+01 0.034155 0.078646 Vib (V=0) 12 0.106829D+01 0.028687 0.066055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598845D+06 5.777315 13.302759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003285 0.000000818 0.000000020 2 6 -0.000000664 0.000002739 -0.000005786 3 6 0.000053857 0.000076203 -0.000119053 4 6 -0.000042093 -0.000064985 0.000128767 5 6 0.000001105 -0.000017843 -0.000008051 6 6 0.000021182 -0.000001757 0.000023074 7 1 -0.000000052 -0.000000084 -0.000000064 8 1 -0.000000698 -0.000000382 0.000001529 9 1 -0.000000133 0.000003247 -0.000002642 10 1 -0.000002500 0.000000035 0.000002611 11 1 -0.000000847 -0.000000567 -0.000001031 12 1 -0.000003379 0.000001499 -0.000001299 13 1 -0.000000205 -0.000000046 -0.000000005 14 1 0.000001091 -0.000000911 -0.000000437 15 6 -0.000025383 0.000019298 -0.000016391 16 6 -0.000007016 -0.000016841 -0.000009255 17 6 0.000000234 0.000000402 0.000000398 18 1 0.000003914 -0.000001356 0.000005647 19 1 0.000000476 -0.000000345 0.000000921 20 1 -0.000000086 -0.000000151 0.000000006 21 1 0.000000004 0.000000074 -0.000000046 22 8 0.000001327 0.000000816 0.000001064 23 8 0.000003153 0.000000137 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128767 RMS 0.000026567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138813 RMS 0.000012106 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 --- -0.09655 0.00107 0.00229 0.00400 0.00497 Eigenvalues --- 0.01068 0.01195 0.01348 0.01716 0.01949 Eigenvalues --- 0.02242 0.02360 0.02470 0.02950 0.02993 Eigenvalues --- 0.03078 0.03240 0.03296 0.03745 0.04072 Eigenvalues --- 0.04608 0.04632 0.05592 0.05695 0.05786 Eigenvalues --- 0.06609 0.06666 0.06882 0.07120 0.07186 Eigenvalues --- 0.07812 0.08532 0.08906 0.09336 0.10303 Eigenvalues --- 0.10383 0.10588 0.11471 0.14466 0.20080 Eigenvalues --- 0.23766 0.24411 0.24599 0.25138 0.25210 Eigenvalues --- 0.25210 0.26363 0.26373 0.26775 0.26809 Eigenvalues --- 0.26986 0.27619 0.28278 0.31241 0.32359 Eigenvalues --- 0.32604 0.34188 0.34698 0.38082 0.42075 Eigenvalues --- 0.49387 0.51821 0.57771 Eigenvectors required to have negative eigenvalues: R16 R10 R17 R11 R13 1 0.59145 0.59051 -0.15912 0.15651 -0.14137 R8 D67 D69 D73 D76 1 -0.14105 0.13943 -0.13940 -0.11106 0.11085 Angle between quadratic step and forces= 83.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040726 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91501 0.00001 0.00000 0.00001 0.00001 2.91502 R2 2.85375 0.00001 0.00000 -0.00008 -0.00008 2.85367 R3 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 R4 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 R5 2.85365 0.00000 0.00000 0.00003 0.00003 2.85367 R6 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R7 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 R8 2.62318 0.00014 0.00000 0.00042 0.00042 2.62360 R9 2.05831 0.00000 0.00000 0.00002 0.00002 2.05833 R10 4.04979 0.00001 0.00000 -0.00194 -0.00194 4.04785 R11 2.66067 0.00000 0.00000 -0.00004 -0.00004 2.66063 R12 2.05231 0.00000 0.00000 -0.00004 -0.00004 2.05227 R13 2.62369 0.00000 0.00000 -0.00009 -0.00009 2.62360 R14 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R15 2.05838 0.00000 0.00000 -0.00004 -0.00004 2.05833 R16 4.04590 0.00002 0.00000 0.00195 0.00195 4.04784 R17 2.64440 -0.00001 0.00000 0.00000 0.00000 2.64440 R18 2.02819 0.00000 0.00000 -0.00007 -0.00007 2.02812 R19 2.66744 0.00000 0.00000 -0.00017 -0.00017 2.66726 R20 2.02805 0.00000 0.00000 0.00007 0.00007 2.02812 R21 2.66709 0.00000 0.00000 0.00017 0.00017 2.66726 R22 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R23 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R24 2.74597 0.00000 0.00000 -0.00007 -0.00007 2.74589 R25 2.74582 0.00000 0.00000 0.00007 0.00007 2.74589 A1 1.96885 0.00001 0.00000 0.00004 0.00004 1.96889 A2 1.92714 -0.00001 0.00000 -0.00001 -0.00001 1.92713 A3 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A4 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A5 1.87872 -0.00001 0.00000 0.00002 0.00002 1.87874 A6 1.83857 0.00000 0.00000 -0.00002 -0.00002 1.83855 A7 1.96891 0.00000 0.00000 -0.00002 -0.00002 1.96889 A8 1.90606 0.00000 0.00000 -0.00001 -0.00001 1.90605 A9 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A10 1.87876 0.00000 0.00000 -0.00003 -0.00003 1.87874 A11 1.93890 0.00000 0.00000 0.00004 0.00004 1.93894 A12 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A13 2.09470 -0.00001 0.00000 -0.00021 -0.00021 2.09450 A14 2.01600 0.00000 0.00000 0.00003 0.00003 2.01603 A15 1.66193 0.00000 0.00000 0.00037 0.00037 1.66229 A16 2.09668 0.00001 0.00000 -0.00013 -0.00013 2.09655 A17 1.70183 0.00000 0.00000 0.00044 0.00044 1.70227 A18 1.71236 0.00000 0.00000 -0.00009 -0.00009 1.71227 A19 2.06035 -0.00002 0.00000 -0.00010 -0.00010 2.06025 A20 2.10995 0.00001 0.00000 -0.00004 -0.00004 2.10991 A21 2.09684 0.00001 0.00000 0.00012 0.00012 2.09696 A22 2.06018 0.00001 0.00000 0.00007 0.00007 2.06025 A23 2.09699 0.00000 0.00000 -0.00003 -0.00003 2.09696 A24 2.10993 0.00000 0.00000 -0.00002 -0.00002 2.10991 A25 2.09431 0.00001 0.00000 0.00019 0.00019 2.09449 A26 2.01598 0.00000 0.00000 0.00005 0.00005 2.01603 A27 1.66261 -0.00001 0.00000 -0.00032 -0.00032 1.66230 A28 2.09648 -0.00001 0.00000 0.00007 0.00007 2.09655 A29 1.70272 0.00001 0.00000 -0.00045 -0.00045 1.70227 A30 1.71225 0.00000 0.00000 0.00002 0.00002 1.71227 A31 1.88286 0.00001 0.00000 -0.00031 -0.00031 1.88255 A32 1.53385 0.00000 0.00000 -0.00071 -0.00071 1.53314 A33 1.77886 -0.00001 0.00000 0.00001 0.00001 1.77887 A34 2.29921 0.00000 0.00000 0.00033 0.00033 2.29953 A35 1.90608 0.00000 0.00000 0.00011 0.00011 1.90620 A36 1.94717 0.00000 0.00000 0.00015 0.00015 1.94733 A37 1.88222 0.00000 0.00000 0.00032 0.00032 1.88255 A38 1.53247 0.00000 0.00000 0.00067 0.00067 1.53314 A39 1.77890 0.00000 0.00000 -0.00003 -0.00003 1.77887 A40 2.29984 0.00000 0.00000 -0.00031 -0.00031 2.29954 A41 1.90631 0.00000 0.00000 -0.00011 -0.00011 1.90620 A42 1.94747 0.00000 0.00000 -0.00015 -0.00015 1.94733 A43 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A44 1.89734 0.00000 0.00000 0.00007 0.00007 1.89741 A45 1.89748 0.00000 0.00000 -0.00007 -0.00007 1.89741 A46 1.88611 0.00000 0.00000 0.00000 0.00000 1.88611 A47 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A48 1.85873 0.00000 0.00000 0.00000 0.00000 1.85873 A49 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A50 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 0.00079 0.00000 0.00000 -0.00079 -0.00079 0.00000 D2 2.08915 0.00000 0.00000 -0.00085 -0.00085 2.08831 D3 -2.18028 0.00000 0.00000 -0.00083 -0.00083 -2.18111 D4 2.18191 0.00000 0.00000 -0.00080 -0.00080 2.18111 D5 -2.01291 0.00000 0.00000 -0.00086 -0.00086 -2.01377 D6 0.00084 0.00000 0.00000 -0.00084 -0.00084 0.00000 D7 -2.08747 0.00000 0.00000 -0.00083 -0.00083 -2.08830 D8 0.00089 0.00000 0.00000 -0.00089 -0.00089 0.00000 D9 2.01464 0.00000 0.00000 -0.00087 -0.00087 2.01377 D10 -0.58906 -0.00001 0.00000 0.00064 0.00064 -0.58842 D11 2.96186 -0.00001 0.00000 -0.00016 -0.00016 2.96170 D12 1.18888 0.00000 0.00000 -0.00004 -0.00004 1.18885 D13 -2.76373 -0.00001 0.00000 0.00064 0.00064 -2.76309 D14 0.78719 0.00000 0.00000 -0.00016 -0.00016 0.78703 D15 -0.98578 0.00000 0.00000 -0.00004 -0.00004 -0.98582 D16 1.51492 0.00000 0.00000 0.00066 0.00066 1.51558 D17 -1.21735 0.00000 0.00000 -0.00014 -0.00014 -1.21749 D18 -2.99032 0.00000 0.00000 -0.00001 -0.00001 -2.99033 D19 0.58771 0.00000 0.00000 0.00071 0.00071 0.58842 D20 -2.96160 0.00000 0.00000 -0.00009 -0.00009 -2.96169 D21 -1.18885 0.00000 0.00000 0.00001 0.00001 -1.18885 D22 -1.51634 0.00000 0.00000 0.00075 0.00075 -1.51558 D23 1.21753 0.00000 0.00000 -0.00004 -0.00004 1.21749 D24 2.99028 0.00000 0.00000 0.00005 0.00005 2.99034 D25 2.76236 0.00000 0.00000 0.00072 0.00072 2.76308 D26 -0.78695 0.00000 0.00000 -0.00008 -0.00008 -0.78703 D27 0.98580 0.00000 0.00000 0.00002 0.00002 0.98582 D28 -0.61790 0.00000 0.00000 -0.00047 -0.00047 -0.61837 D29 2.71500 0.00000 0.00000 -0.00038 -0.00038 2.71462 D30 2.95030 0.00000 0.00000 0.00033 0.00033 2.95063 D31 0.00000 0.00000 0.00000 0.00042 0.00042 0.00043 D32 1.13607 0.00000 0.00000 0.00019 0.00019 1.13626 D33 -1.81422 0.00000 0.00000 0.00028 0.00028 -1.81394 D34 1.11646 0.00000 0.00000 0.00032 0.00032 1.11678 D35 -1.21306 0.00000 0.00000 0.00030 0.00030 -1.21276 D36 3.12234 0.00000 0.00000 0.00031 0.00031 3.12265 D37 -0.99971 0.00000 0.00000 0.00037 0.00037 -0.99933 D38 2.95396 0.00000 0.00000 0.00035 0.00035 2.95431 D39 1.00618 0.00000 0.00000 0.00036 0.00036 1.00653 D40 -3.12936 0.00000 0.00000 0.00042 0.00042 -3.12894 D41 0.82431 0.00000 0.00000 0.00039 0.00039 0.82470 D42 -1.12347 0.00000 0.00000 0.00040 0.00040 -1.12307 D43 -0.00035 0.00000 0.00000 0.00035 0.00035 0.00000 D44 -2.95193 0.00000 0.00000 0.00026 0.00026 -2.95167 D45 2.95143 0.00000 0.00000 0.00024 0.00024 2.95167 D46 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D47 0.61878 0.00000 0.00000 -0.00041 -0.00041 0.61837 D48 -2.95104 0.00000 0.00000 0.00042 0.00042 -2.95063 D49 -1.13644 0.00000 0.00000 0.00018 0.00018 -1.13626 D50 -2.71429 0.00000 0.00000 -0.00032 -0.00032 -2.71462 D51 -0.00094 0.00000 0.00000 0.00051 0.00051 -0.00043 D52 1.81367 0.00000 0.00000 0.00028 0.00028 1.81394 D53 -1.11715 0.00000 0.00000 0.00037 0.00037 -1.11678 D54 1.21241 0.00000 0.00000 0.00035 0.00035 1.21276 D55 -3.12301 0.00000 0.00000 0.00036 0.00036 -3.12265 D56 0.99892 0.00001 0.00000 0.00041 0.00041 0.99933 D57 -2.95471 0.00001 0.00000 0.00039 0.00039 -2.95431 D58 -1.00693 0.00001 0.00000 0.00040 0.00040 -1.00654 D59 3.12856 0.00000 0.00000 0.00038 0.00038 3.12894 D60 -0.82507 0.00000 0.00000 0.00036 0.00036 -0.82470 D61 1.12270 0.00000 0.00000 0.00037 0.00037 1.12307 D62 0.00043 0.00001 0.00000 -0.00043 -0.00043 0.00000 D63 1.80695 0.00000 0.00000 0.00069 0.00069 1.80765 D64 -1.91952 0.00000 0.00000 -0.00050 -0.00050 -1.92002 D65 -1.80838 0.00001 0.00000 0.00073 0.00073 -1.80765 D66 -0.00185 0.00000 0.00000 0.00185 0.00185 0.00000 D67 2.55485 0.00000 0.00000 0.00066 0.00066 2.55551 D68 1.92054 0.00000 0.00000 -0.00052 -0.00052 1.92002 D69 -2.55612 0.00000 0.00000 0.00060 0.00060 -2.55552 D70 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D71 1.89172 0.00000 0.00000 0.00018 0.00018 1.89190 D72 -0.09699 0.00000 0.00000 0.00048 0.00048 -0.09651 D73 -2.77781 0.00000 0.00000 -0.00056 -0.00056 -2.77837 D74 -1.89205 0.00000 0.00000 0.00015 0.00015 -1.89190 D75 0.09605 0.00000 0.00000 0.00046 0.00046 0.09651 D76 2.77891 0.00000 0.00000 -0.00054 -0.00054 2.77838 D77 1.88916 0.00000 0.00000 -0.00020 -0.00020 1.88896 D78 -2.17536 0.00000 0.00000 -0.00015 -0.00015 -2.17551 D79 -0.15250 0.00000 0.00000 -0.00016 -0.00016 -0.15266 D80 -1.88872 0.00000 0.00000 -0.00024 -0.00024 -1.88896 D81 2.17570 0.00000 0.00000 -0.00019 -0.00019 2.17551 D82 0.15285 0.00000 0.00000 -0.00019 -0.00019 0.15266 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001543 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-4.994568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5426 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5101 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1057 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1113 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3881 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0892 -DE/DX = 0.0 ! ! R10 R(3,16) 2.1431 -DE/DX = 0.0 ! ! R11 R(4,5) 1.408 -DE/DX = 0.0 ! ! R12 R(4,10) 1.086 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R14 R(5,11) 1.086 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0892 -DE/DX = 0.0 ! ! R16 R(6,15) 2.141 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3994 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0733 -DE/DX = 0.0 ! ! R19 R(15,23) 1.4115 -DE/DX = 0.0 ! ! R20 R(16,19) 1.0732 -DE/DX = 0.0 ! ! R21 R(16,22) 1.4114 -DE/DX = 0.0 ! ! R22 R(17,20) 1.0979 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0972 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4531 -DE/DX = 0.0 ! ! R25 R(17,23) 1.453 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.4168 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.2093 -DE/DX = 0.0 ! ! A4 A(6,1,7) 111.0948 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.6426 -DE/DX = 0.0 ! ! A6 A(7,1,13) 105.3422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.8105 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2093 -DE/DX = 0.0 ! ! A9 A(1,2,14) 110.4165 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.6453 -DE/DX = 0.0 ! ! A11 A(3,2,14) 111.0907 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.34 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.0176 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5081 -DE/DX = 0.0 ! ! A15 A(2,3,16) 95.2213 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.1309 -DE/DX = 0.0 ! ! A17 A(4,3,16) 97.5075 -DE/DX = 0.0 ! ! A18 A(9,3,16) 98.111 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.0492 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.891 -DE/DX = 0.0 ! ! A21 A(5,4,10) 120.1401 -DE/DX = 0.0 ! ! A22 A(4,5,6) 118.0394 -DE/DX = 0.0 ! ! A23 A(4,5,11) 120.1487 -DE/DX = 0.0 ! ! A24 A(6,5,11) 120.8903 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9949 -DE/DX = 0.0 ! ! A26 A(1,6,12) 115.5072 -DE/DX = 0.0 ! ! A27 A(1,6,15) 95.2606 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.1194 -DE/DX = 0.0 ! ! A29 A(5,6,15) 97.5585 -DE/DX = 0.0 ! ! A30 A(12,6,15) 98.1048 -DE/DX = 0.0 ! ! A31 A(6,15,16) 107.8798 -DE/DX = 0.0 ! ! A32 A(6,15,18) 87.8831 -DE/DX = 0.0 ! ! A33 A(6,15,23) 101.9212 -DE/DX = 0.0 ! ! A34 A(16,15,18) 131.735 -DE/DX = 0.0 ! ! A35 A(16,15,23) 109.2105 -DE/DX = 0.0 ! ! A36 A(18,15,23) 111.5648 -DE/DX = 0.0 ! ! A37 A(3,16,15) 107.8435 -DE/DX = 0.0 ! ! A38 A(3,16,19) 87.8041 -DE/DX = 0.0 ! ! A39 A(3,16,22) 101.9233 -DE/DX = 0.0 ! ! A40 A(15,16,19) 131.7712 -DE/DX = 0.0 ! ! A41 A(15,16,22) 109.2234 -DE/DX = 0.0 ! ! A42 A(19,16,22) 111.582 -DE/DX = 0.0 ! ! A43 A(20,17,21) 116.3555 -DE/DX = 0.0 ! ! A44 A(20,17,22) 108.7098 -DE/DX = 0.0 ! ! A45 A(20,17,23) 108.7177 -DE/DX = 0.0 ! ! A46 A(21,17,22) 108.0661 -DE/DX = 0.0 ! ! A47 A(21,17,23) 108.0667 -DE/DX = 0.0 ! ! A48 A(22,17,23) 106.4975 -DE/DX = 0.0 ! ! A49 A(16,22,17) 107.1304 -DE/DX = 0.0 ! ! A50 A(15,23,17) 107.13 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0454 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 119.6998 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -124.9207 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 125.0145 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.3312 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0483 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -119.6032 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0511 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 115.4306 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -33.7507 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 169.7018 -DE/DX = 0.0 ! ! D12 D(2,1,6,15) 68.118 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -158.3498 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 45.1027 -DE/DX = 0.0 ! ! D15 D(7,1,6,15) -56.4811 -DE/DX = 0.0 ! ! D16 D(13,1,6,5) 86.7985 -DE/DX = 0.0 ! ! D17 D(13,1,6,12) -69.749 -DE/DX = 0.0 ! ! D18 D(13,1,6,15) -171.3328 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 33.6735 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) -169.6873 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -68.1162 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -86.8797 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) 69.7595 -DE/DX = 0.0 ! ! D24 D(8,2,3,16) 171.3306 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 158.2718 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -45.089 -DE/DX = 0.0 ! ! D27 D(14,2,3,16) 56.4821 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -35.4029 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 155.5578 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) 169.0395 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 0.0002 -DE/DX = 0.0 ! ! D32 D(16,3,4,5) 65.092 -DE/DX = 0.0 ! ! D33 D(16,3,4,10) -103.9473 -DE/DX = 0.0 ! ! D34 D(2,3,16,15) 63.9684 -DE/DX = 0.0 ! ! D35 D(2,3,16,19) -69.503 -DE/DX = 0.0 ! ! D36 D(2,3,16,22) 178.8972 -DE/DX = 0.0 ! ! D37 D(4,3,16,15) -57.2791 -DE/DX = 0.0 ! ! D38 D(4,3,16,19) 169.2495 -DE/DX = 0.0 ! ! D39 D(4,3,16,22) 57.6496 -DE/DX = 0.0 ! ! D40 D(9,3,16,15) -179.299 -DE/DX = 0.0 ! ! D41 D(9,3,16,19) 47.2295 -DE/DX = 0.0 ! ! D42 D(9,3,16,22) -64.3703 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -0.02 -DE/DX = 0.0 ! ! D44 D(3,4,5,11) -169.1332 -DE/DX = 0.0 ! ! D45 D(10,4,5,6) 169.1046 -DE/DX = 0.0 ! ! D46 D(10,4,5,11) -0.0086 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 35.4537 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -169.0824 -DE/DX = 0.0 ! ! D49 D(4,5,6,15) -65.1133 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -155.5175 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) -0.0536 -DE/DX = 0.0 ! ! D52 D(11,5,6,15) 103.9154 -DE/DX = 0.0 ! ! D53 D(1,6,15,16) -64.008 -DE/DX = 0.0 ! ! D54 D(1,6,15,18) 69.4658 -DE/DX = 0.0 ! ! D55 D(1,6,15,23) -178.9352 -DE/DX = 0.0 ! ! D56 D(5,6,15,16) 57.2341 -DE/DX = 0.0 ! ! D57 D(5,6,15,18) -169.2922 -DE/DX = 0.0 ! ! D58 D(5,6,15,23) -57.6931 -DE/DX = 0.0 ! ! D59 D(12,6,15,16) 179.2534 -DE/DX = 0.0 ! ! D60 D(12,6,15,18) -47.2728 -DE/DX = 0.0 ! ! D61 D(12,6,15,23) 64.3262 -DE/DX = 0.0 ! ! D62 D(6,15,16,3) 0.0246 -DE/DX = 0.0 ! ! D63 D(6,15,16,19) 103.5309 -DE/DX = 0.0 ! ! D64 D(6,15,16,22) -109.9806 -DE/DX = 0.0 ! ! D65 D(18,15,16,3) -103.6124 -DE/DX = 0.0 ! ! D66 D(18,15,16,19) -0.1062 -DE/DX = 0.0 ! ! D67 D(18,15,16,22) 146.3824 -DE/DX = 0.0 ! ! D68 D(23,15,16,3) 110.039 -DE/DX = 0.0 ! ! D69 D(23,15,16,19) -146.4547 -DE/DX = 0.0 ! ! D70 D(23,15,16,22) 0.0338 -DE/DX = 0.0 ! ! D71 D(6,15,23,17) 108.3876 -DE/DX = 0.0 ! ! D72 D(16,15,23,17) -5.5571 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) -159.1568 -DE/DX = 0.0 ! ! D74 D(3,16,22,17) -108.4067 -DE/DX = 0.0 ! ! D75 D(15,16,22,17) 5.5032 -DE/DX = 0.0 ! ! D76 D(19,16,22,17) 159.2199 -DE/DX = 0.0 ! ! D77 D(20,17,22,16) 108.2409 -DE/DX = 0.0 ! ! D78 D(21,17,22,16) -124.639 -DE/DX = 0.0 ! ! D79 D(23,17,22,16) -8.7378 -DE/DX = 0.0 ! ! D80 D(20,17,23,15) -108.2156 -DE/DX = 0.0 ! ! D81 D(21,17,23,15) 124.6586 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Jan 24 17:09:21 2017.