Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040014/Gau-58319.inp" -scrdir="/home/scan-user-1/run/10040014/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 58320. 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 2-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.417803.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-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 -2.68371 0.78275 0. C -1.76834 0.12173 0.80487 C -1.76773 2.85079 0.80541 C -2.68351 2.1905 0.00033 H -3.22339 0.2425 -0.77542 H -3.22304 2.73128 -0.77483 C 0.18452 0.79192 -0.24411 H -0.06796 0.14215 -1.06542 C 0.18442 2.18114 -0.24364 H -0.0676 2.83124 -1.06485 H -1.66221 3.93098 0.71523 H -1.66298 -0.95841 0.71403 C -1.36659 2.26496 2.14388 H -0.39332 2.66924 2.44307 H -2.08216 2.62764 2.89486 C -1.36669 0.7068 2.14349 H -0.39337 0.30224 2.44215 H -2.08203 0.34385 2.89457 O 1.24186 2.63425 0.54174 O 1.24177 0.33826 0.54107 C 1.83042 1.48607 1.1455 H 1.62687 1.48574 2.22514 H 2.91373 1.48606 0.9665 Add virtual bond connecting atoms C7 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.37D+00. Add virtual bond connecting atoms H22 and H14 Dist= 4.44D+00. Add virtual bond connecting atoms H22 and H17 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3159 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.393 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3515 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3514 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4245 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4564 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2848 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7787 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.963 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2259 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2496 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6519 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7212 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5341 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9787 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2229 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2413 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6525 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7388 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5303 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4505 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7796 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2874 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4614 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8085 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8863 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1144 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2821 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9996 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.826 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4874 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8906 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1011 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2737 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4985 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6803 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7315 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6687 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6631 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.279 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5181 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7305 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.4982 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6835 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6636 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2786 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6667 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5237 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8838 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8823 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3902 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8889 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7882 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8862 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7861 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0597 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4385 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.4829 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.4786 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.246 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6694 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4279 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8471 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5764 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.479 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0105 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1654 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1548 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9746 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5208 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0796 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.91 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4054 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0358 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.6038 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9008 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.658 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6053 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5601 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0107 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0253 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9295 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3587 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5741 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6193 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8099 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.25 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8323 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6831 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.6008 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4523 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4654 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5244 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.97 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0842 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4107 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9164 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0294 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.8953 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.6103 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6645 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5948 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.9754 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6397 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9366 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3665 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0184 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6211 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.8088 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5761 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0009 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1939 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1573 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1525 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0423 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6911 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1455 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6597 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0108 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4622 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4435 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.634 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4634 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6513 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4133 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4402 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.842 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.1314 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0186 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7468 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7171 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7847 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0193 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5168 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.6768 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5578 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0217 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.0758 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.5722 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4681 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.1023 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.8115 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.063 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.5923 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0374 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.4585 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3562 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.0308 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.4668 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.3509 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6591 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.2999 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3007 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6599 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6813 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6778 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.683706 0.782748 0.000000 2 6 0 -1.768336 0.121735 0.804871 3 6 0 -1.767730 2.850787 0.805406 4 6 0 -2.683511 2.190504 0.000326 5 1 0 -3.223387 0.242496 -0.775417 6 1 0 -3.223036 2.731277 -0.774830 7 6 0 0.184521 0.791921 -0.244114 8 1 0 -0.067962 0.142154 -1.065423 9 6 0 0.184418 2.181139 -0.243640 10 1 0 -0.067603 2.831241 -1.064849 11 1 0 -1.662208 3.930976 0.715234 12 1 0 -1.662981 -0.958411 0.714027 13 6 0 -1.366587 2.264960 2.143878 14 1 0 -0.393322 2.669237 2.443066 15 1 0 -2.082160 2.627637 2.894862 16 6 0 -1.366688 0.706802 2.143488 17 1 0 -0.393371 0.302237 2.442147 18 1 0 -2.082030 0.343848 2.894567 19 8 0 1.241865 2.634251 0.541740 20 8 0 1.241775 0.338263 0.541074 21 6 0 1.830421 1.486074 1.145505 22 1 0 1.626871 1.485743 2.225144 23 1 0 2.913732 1.486064 0.966499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386599 0.000000 3 C 2.400932 2.729052 0.000000 4 C 1.407756 2.400967 1.386644 0.000000 5 H 1.088301 2.151527 3.379515 2.165174 0.000000 6 H 2.165180 3.379544 2.151591 1.088297 2.488781 7 C 2.878611 2.315852 3.025179 3.200218 3.492562 8 H 2.896136 2.527783 3.704849 3.488933 3.170312 9 C 3.200155 3.025520 2.315126 2.878302 3.956546 10 H 3.489158 3.705370 2.527581 2.896224 4.091985 11 H 3.386201 3.811773 1.089070 2.140887 4.273664 12 H 2.140876 1.089067 3.811733 3.386224 2.468904 13 C 2.920268 2.558858 1.515129 2.516873 4.007537 14 H 3.843601 3.326276 2.145667 3.382474 4.925137 15 H 3.485068 3.278123 2.124733 2.988486 4.523521 16 C 2.516912 1.515097 2.558900 2.920366 3.490404 17 H 3.382397 2.145643 3.326092 3.843538 4.285473 18 H 2.988840 2.124751 3.278433 3.485477 3.844704 19 O 4.373975 3.929794 3.028873 3.987307 5.233915 20 O 3.987446 3.029396 3.929347 4.373908 4.656178 21 C 4.710010 3.863742 3.863263 4.709909 5.547739 22 H 4.901688 3.924936 3.924579 4.901622 5.837297 23 H 5.723643 4.879475 4.878986 5.723535 6.499612 6 7 8 9 10 6 H 0.000000 7 C 3.956540 0.000000 8 H 4.091759 1.077262 0.000000 9 C 3.492214 1.389218 2.212800 0.000000 10 H 3.170309 2.212690 2.689087 1.077280 0.000000 11 H 2.468958 3.766221 4.479680 2.718712 2.630756 12 H 4.273671 2.719368 2.630926 3.766535 4.480077 13 C 3.490374 3.205977 4.061077 2.848313 3.507700 14 H 4.285555 3.328536 4.336070 2.791131 3.526727 15 H 3.844344 4.284958 5.091019 3.897041 4.447382 16 C 4.007631 2.848533 3.507510 3.205929 4.061316 17 H 4.925056 2.791012 3.526268 3.328298 4.336013 18 H 4.523957 3.897351 4.447322 4.284947 5.091367 19 O 4.655976 2.264889 3.241785 1.392956 2.081980 20 O 5.233799 1.392879 2.081995 2.264944 3.241666 21 C 5.547580 2.263156 3.209078 2.263220 3.208993 22 H 5.837191 2.942617 3.937705 2.942642 3.937723 23 H 6.499439 3.065291 3.850364 3.065407 3.850225 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214503 3.538707 0.000000 14 H 2.487461 4.214432 1.095536 0.000000 15 H 2.574069 4.217996 1.098889 1.748721 0.000000 16 C 3.538720 2.214516 1.558158 2.210959 2.183133 17 H 4.214252 2.487477 2.210972 2.367000 2.909372 18 H 4.218202 2.574147 2.183132 2.909127 2.283789 19 O 3.185159 4.623314 3.083382 2.508007 4.072637 20 O 4.622882 3.185731 3.617277 3.424114 4.672269 21 C 4.284990 4.285503 3.438644 2.833474 4.435280 22 H 4.367726 4.368122 3.094281 2.351452 3.938192 23 H 5.194223 5.194757 4.507109 3.810086 5.475464 16 17 18 19 20 16 C 0.000000 17 H 1.095544 0.000000 18 H 1.098895 1.748709 0.000000 19 O 3.617348 3.424008 4.672261 0.000000 20 O 3.083445 2.507804 4.072670 2.295988 0.000000 21 C 3.438712 2.833373 4.435219 1.424514 1.424539 22 H 3.094319 2.351415 3.938020 2.073921 2.073910 23 H 4.507166 3.809976 5.475376 2.072171 2.072166 21 22 23 21 C 0.000000 22 H 1.098660 0.000000 23 H 1.098001 1.800055 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 -2.109663 -0.703528 -0.726974 2 6 0 -1.194293 -1.364541 0.077897 3 6 0 -1.193687 1.364511 0.078432 4 6 0 -2.109468 0.704228 -0.726648 5 1 0 -2.649344 -1.243780 -1.502391 6 1 0 -2.648993 1.245001 -1.501804 7 6 0 0.758564 -0.694355 -0.971088 8 1 0 0.506081 -1.344122 -1.792397 9 6 0 0.758461 0.694863 -0.970614 10 1 0 0.506440 1.344965 -1.791823 11 1 0 -1.088165 2.444700 -0.011740 12 1 0 -1.088938 -2.444687 -0.012947 13 6 0 -0.792544 0.778684 1.416904 14 1 0 0.180721 1.182961 1.716092 15 1 0 -1.508117 1.141361 2.167888 16 6 0 -0.792645 -0.779474 1.416514 17 1 0 0.180672 -1.184039 1.715173 18 1 0 -1.507987 -1.142428 2.167593 19 8 0 1.815908 1.147975 -0.185234 20 8 0 1.815818 -1.148013 -0.185900 21 6 0 2.404464 -0.000202 0.418531 22 1 0 2.200914 -0.000533 1.498170 23 1 0 3.487775 -0.000212 0.239525 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100534 1.0126939 0.9486279 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986685435573 -1.329474894379 -1.373781558319 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986685435573 -1.329474894379 -1.373781558319 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986685435573 -1.329474894379 -1.373781558319 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986685435573 -1.329474894379 -1.373781558319 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256886928520 -2.578608577578 0.147204203982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256886928520 -2.578608577578 0.147204203982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256886928520 -2.578608577578 0.147204203982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256886928520 -2.578608577578 0.147204203982 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.255741328383 2.578552304732 0.148215207463 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.255741328383 2.578552304732 0.148215207463 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.255741328383 2.578552304732 0.148215207463 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.255741328383 2.578552304732 0.148215207463 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986316719177 1.330798407517 -1.373165507600 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986316719177 1.330798407517 -1.373165507600 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986316719177 1.330798407517 -1.373165507600 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986316719177 1.330798407517 -1.373165507600 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006534809047 -2.350403132860 -2.839107327103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006534809047 -2.350403132860 -2.839107327103 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.005871126588 2.352711361814 -2.837998057863 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.005871126588 2.352711361814 -2.837998057863 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433478082808 -1.312140884393 -1.835090163523 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433478082808 -1.312140884393 -1.835090163523 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433478082808 -1.312140884393 -1.835090163523 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433478082808 -1.312140884393 -1.835090163523 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956354258147 -2.540022525158 -3.387139243997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956354258147 -2.540022525158 -3.387139243997 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433283657922 1.313100674499 -1.834194433336 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433283657922 1.313100674499 -1.834194433336 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433283657922 1.313100674499 -1.834194433336 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433283657922 1.313100674499 -1.834194433336 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.957033089689 2.541615452289 -3.386054541197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.957033089689 2.541615452289 -3.386054541197 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.056333478734 4.619813670012 -0.022185177391 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.056333478734 4.619813670012 -0.022185177391 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057795000439 -4.619788717559 -0.024466076834 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057795000439 -4.619788717559 -0.024466076834 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497691009727 1.471499650849 2.677560723999 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497691009727 1.471499650849 2.677560723999 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497691009727 1.471499650849 2.677560723999 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497691009727 1.471499650849 2.677560723999 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.341513358117 2.235472310713 3.242944106245 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.341513358117 2.235472310713 3.242944106245 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.849927951188 2.156859967272 4.096714814178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.849927951188 2.156859967272 4.096714814178 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497882115350 -1.472992240900 2.676823730807 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497882115350 -1.472992240900 2.676823730807 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497882115350 -1.472992240900 2.676823730807 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497882115350 -1.472992240900 2.676823730807 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.341420391965 -2.237509445820 3.241207447929 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.341420391965 -2.237509445820 3.241207447929 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.849682643370 -2.158875788045 4.096157344969 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.849682643370 -2.158875788045 4.096157344969 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431568958710 2.169358096918 -0.350041323090 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431568958710 2.169358096918 -0.350041323090 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431568958710 2.169358096918 -0.350041323090 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431568958710 2.169358096918 -0.350041323090 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431398524874 -2.169430427460 -0.351299880694 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431398524874 -2.169430427460 -0.351299880694 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431398524874 -2.169430427460 -0.351299880694 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431398524874 -2.169430427460 -0.351299880694 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543778433306 -0.000382077054 0.790909175532 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543778433306 -0.000382077054 0.790909175532 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543778433306 -0.000382077054 0.790909175532 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543778433306 -0.000382077054 0.790909175532 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.159124678905 -0.001007544623 2.831131207914 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.159124678905 -0.001007544623 2.831131207914 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590939540047 -0.000401143458 0.452636859388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590939540047 -0.000401143458 0.452636859388 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5226513641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668963 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-01 1.28D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.81D-02 5.02D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-04 1.76D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.90D-07 7.86D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.34D-10 3.58D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 5.18D-13 8.09D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.32D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17682 -10.29231 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 2 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 6 3S -0.00113 0.00032 0.00019 0.00040 0.00110 7 3PX -0.00044 0.00014 0.00024 -0.00002 0.00054 8 3PY -0.00011 0.00024 0.00025 -0.00017 0.00035 9 3PZ -0.00025 0.00013 0.00019 -0.00007 0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 11 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 12 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 14 4XZ -0.00002 0.00000 0.00002 0.00000 -0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 0.00022 17 2S -0.00015 0.00002 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S 0.00110 -0.00033 -0.00079 0.00149 -0.00368 22 3PX -0.00007 -0.00010 -0.00019 0.00090 -0.00075 23 3PY 0.00045 -0.00019 -0.00067 0.00037 -0.00137 24 3PZ -0.00014 -0.00019 -0.00037 0.00000 0.00002 25 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 26 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 27 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 29 4XZ 0.00001 -0.00001 -0.00003 -0.00009 0.00012 30 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00005 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00022 32 2S 0.00005 -0.00014 0.00012 -0.00041 -0.00085 33 2PX 0.00002 0.00002 0.00003 -0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 36 3S -0.00048 0.00104 -0.00079 0.00147 0.00369 37 3PX -0.00009 -0.00009 -0.00019 0.00090 0.00076 38 3PY 0.00026 -0.00041 0.00067 -0.00036 -0.00137 39 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 40 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 41 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 42 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 43 4XY 0.00000 0.00002 0.00002 -0.00007 -0.00010 44 4XZ -0.00001 0.00001 -0.00003 -0.00009 -0.00012 45 4YZ 0.00001 0.00000 0.00002 0.00003 0.00005 46 4 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 47 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 48 2PX 0.00000 0.00001 -0.00002 -0.00007 -0.00005 49 2PY -0.00001 -0.00001 0.00005 0.00001 0.00000 50 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 51 3S 0.00048 -0.00107 0.00019 0.00041 -0.00110 52 3PX 0.00020 -0.00042 0.00024 -0.00002 -0.00054 53 3PY -0.00026 0.00008 -0.00025 0.00017 0.00035 54 3PZ 0.00017 -0.00023 0.00019 -0.00007 -0.00056 55 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 56 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 57 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 58 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 59 4XZ 0.00000 -0.00002 0.00002 0.00000 0.00001 60 4YZ 0.00000 -0.00001 0.00000 0.00006 0.00006 61 5 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 62 2S -0.00007 0.00007 0.00012 -0.00020 0.00028 63 6 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00002 64 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 65 7 C 1S 0.00001 -0.00001 -0.00012 0.70427 -0.70013 66 2S 0.00030 0.00008 -0.00038 0.03471 -0.03549 67 2PX 0.00026 -0.00002 0.00006 0.00041 -0.00036 68 2PY -0.00015 -0.00003 -0.00014 -0.00024 -0.00010 69 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00067 70 3S -0.00226 0.00011 0.00089 -0.00722 0.01897 71 3PX -0.00106 0.00032 0.00066 0.00005 0.00024 72 3PY 0.00064 0.00010 0.00057 0.00046 0.00480 73 3PZ -0.00090 0.00036 0.00080 -0.00081 0.00264 74 4XX 0.00012 -0.00003 0.00007 -0.00641 0.00609 75 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 76 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 77 4XY -0.00007 -0.00003 0.00004 -0.00009 -0.00002 78 4XZ 0.00007 -0.00001 0.00018 0.00019 -0.00019 79 4YZ -0.00007 -0.00003 0.00000 0.00007 -0.00001 80 8 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 81 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 82 9 C 1S -0.00001 0.00001 -0.00012 0.69979 0.70461 83 2S 0.00004 0.00031 -0.00038 0.03449 0.03571 84 2PX -0.00006 0.00026 0.00006 0.00041 0.00036 85 2PY 0.00001 0.00015 0.00014 0.00024 -0.00010 86 2PZ -0.00005 0.00020 0.00002 0.00060 0.00067 87 3S 0.00044 -0.00222 0.00089 -0.00710 -0.01902 88 3PX 0.00047 -0.00100 0.00066 0.00005 -0.00024 89 3PY -0.00001 -0.00064 -0.00057 -0.00049 0.00480 90 3PZ 0.00049 -0.00083 0.00080 -0.00079 -0.00265 91 4XX -0.00004 0.00012 0.00007 -0.00637 -0.00613 92 4YY -0.00012 0.00009 -0.00003 -0.00643 -0.00592 93 4ZZ -0.00004 0.00005 -0.00003 -0.00633 -0.00606 94 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 95 4XZ -0.00002 0.00007 0.00018 0.00019 0.00019 96 4YZ 0.00002 0.00007 0.00000 -0.00007 -0.00001 97 10 H 1S 0.00004 0.00011 0.00006 -0.00026 -0.00012 98 2S 0.00011 0.00004 0.00039 0.00139 0.00071 99 11 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 100 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 101 12 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 102 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 103 13 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 104 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 105 2PX -0.00002 0.00002 -0.00006 -0.00013 -0.00015 106 2PY 0.00001 0.00000 0.00004 0.00004 -0.00001 107 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 108 3S 0.00050 0.00001 0.00051 -0.00023 0.00028 109 3PX 0.00004 0.00011 0.00002 0.00054 0.00141 110 3PY -0.00009 0.00018 0.00001 -0.00019 -0.00084 111 3PZ -0.00029 0.00036 -0.00041 -0.00026 -0.00056 112 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 113 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 114 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00016 115 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 116 4XZ 0.00001 -0.00003 0.00003 0.00001 0.00003 117 4YZ 0.00001 0.00000 -0.00001 -0.00004 0.00003 118 14 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 119 2S 0.00002 -0.00044 0.00010 -0.00027 -0.00023 120 15 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 121 2S 0.00007 -0.00010 0.00012 0.00049 0.00083 122 16 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 123 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 124 2PX 0.00002 -0.00002 -0.00006 -0.00013 0.00015 125 2PY 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 126 2PZ -0.00003 0.00000 0.00000 0.00021 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0.00114 -0.00001 0.00352 147 3PX 0.00013 -0.00035 0.00053 -0.00028 -0.00045 148 3PY -0.00007 -0.00039 0.00039 0.00072 -0.00031 149 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 150 4XX 0.00062 -0.00820 -0.00010 -0.00015 -0.00038 151 4YY 0.00056 -0.00828 -0.00050 -0.00004 -0.00038 152 4ZZ 0.00062 -0.00820 -0.00002 -0.00008 -0.00034 153 4XY -0.00001 0.00001 0.00016 -0.00009 -0.00017 154 4XZ -0.00002 -0.00004 -0.00020 -0.00032 -0.00038 155 4YZ 0.00000 0.00002 0.00020 -0.00004 -0.00013 156 20 O 1S 0.99009 0.07203 -0.00007 -0.00003 0.00014 157 2S 0.02566 0.00193 0.00001 0.00009 0.00035 158 2PX -0.00026 -0.00002 -0.00009 0.00008 -0.00006 159 2PY 0.00088 0.00004 0.00000 0.00004 0.00003 160 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 161 3S 0.01318 0.00077 0.00114 0.00001 -0.00351 162 3PX -0.00036 0.00008 0.00053 -0.00028 0.00045 163 3PY 0.00037 0.00012 -0.00039 -0.00072 -0.00032 164 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 165 4XX -0.00820 -0.00057 -0.00010 -0.00015 0.00038 166 4YY 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69 2PZ 0.65431 70 3S 0.49494 71 3PX 0.25387 72 3PY 0.17397 73 3PZ 0.26761 74 4XX -0.00743 75 4YY 0.00526 76 4ZZ -0.00002 77 4XY 0.01112 78 4XZ 0.01090 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30212 82 9 C 1S 1.99219 83 2S 0.70393 84 2PX 0.59316 85 2PY 0.75710 86 2PZ 0.65427 87 3S 0.49502 88 3PX 0.25387 89 3PY 0.17401 90 3PZ 0.26759 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52971 98 2S 0.30214 99 11 H 1S 0.53359 100 2S 0.34360 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72500 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58932 109 3PX 0.33283 110 3PY 0.27009 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32149 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68461 126 2PZ 0.69615 127 3S 0.58933 128 3PX 0.33283 129 3PY 0.27011 130 3PZ 0.28726 131 4XX 0.00504 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00717 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32148 139 18 H 1S 0.52953 140 2S 0.32410 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93691 144 2PY 0.96348 145 2PZ 1.01245 146 3S 1.00629 147 3PX 0.52120 148 3PY 0.55959 149 3PZ 0.56890 150 4XX 0.00128 151 4YY -0.00121 152 4ZZ -0.00485 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00695 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93694 159 2PY 0.96356 160 2PZ 1.01235 161 3S 1.00628 162 3PX 0.52120 163 3PY 0.55964 164 3PZ 0.56880 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00766 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70993 173 2PX 0.72993 174 2PY 0.53053 175 2PZ 0.72498 176 3S 0.45538 177 3PX 0.24757 178 3PY 0.09851 179 3PZ 0.23709 180 4XX 0.01406 181 4YY 0.00334 182 4ZZ 0.01373 183 4XY 0.01769 184 4XZ 0.00681 185 4YZ 0.01935 186 22 H 1S 0.54160 187 2S 0.31780 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906162 0.553430 -0.043941 0.509960 0.367129 -0.051745 2 C 0.553430 4.999244 -0.022705 -0.043958 -0.052126 0.006076 3 C -0.043941 -0.022705 4.999339 0.553312 0.006077 -0.052128 4 C 0.509960 -0.043958 0.553312 4.906386 -0.051753 0.367134 5 H 0.367129 -0.052126 0.006077 -0.051753 0.624221 -0.007408 6 H -0.051745 0.006076 -0.052128 0.367134 -0.007408 0.624212 7 C -0.016867 0.109658 -0.006327 -0.022847 0.000632 -0.000074 8 H -0.004214 -0.018623 0.001041 0.002109 0.000297 0.000020 9 C -0.022829 -0.006322 0.109742 -0.016937 -0.000074 0.000631 10 H 0.002107 0.001042 -0.018658 -0.004216 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042416 -0.000145 -0.007993 12 H -0.042415 0.361916 0.000137 0.007378 -0.007994 -0.000145 13 C -0.031230 -0.033029 0.374471 -0.023519 -0.000156 0.005697 14 H 0.001073 0.001390 -0.033809 0.003495 0.000017 -0.000199 15 H 0.001690 0.002382 -0.039439 -0.005870 -0.000001 -0.000050 16 C -0.023529 0.374495 -0.033024 -0.031228 0.005698 -0.000155 17 H 0.003492 -0.033807 0.001387 0.001074 -0.000199 0.000017 18 H -0.005864 -0.039442 0.002386 0.001687 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010804 0.000581 0.000001 -0.000014 20 O 0.000579 -0.010797 -0.000389 0.000474 -0.000014 0.000001 21 C -0.000126 0.000261 0.000261 -0.000126 0.000000 0.000000 22 H -0.000061 0.000713 0.000713 -0.000061 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016867 -0.004214 -0.022829 0.002107 0.007379 -0.042415 2 C 0.109658 -0.018623 -0.006322 0.001042 0.000137 0.361916 3 C -0.006327 0.001041 0.109742 -0.018658 0.361914 0.000137 4 C -0.022847 0.002109 -0.016937 -0.004216 -0.042416 0.007378 5 H 0.000632 0.000297 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007993 -0.000145 7 C 4.923671 0.381022 0.490186 -0.042180 0.001101 -0.008901 8 H 0.381022 0.540696 -0.042183 -0.000192 -0.000034 -0.000379 9 C 0.490186 -0.042183 4.923753 0.381024 -0.008913 0.001099 10 H -0.042180 -0.000192 0.381024 0.540750 -0.000381 -0.000034 11 H 0.001101 -0.000034 -0.008913 -0.000381 0.613631 -0.000004 12 H -0.008901 -0.000379 0.001099 -0.000034 -0.000004 0.613629 13 C -0.014427 0.000286 -0.004138 0.000463 -0.051196 0.005215 14 H 0.000554 -0.000050 -0.010494 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002066 -0.000059 -0.000656 -0.000112 16 C -0.004109 0.000460 -0.014412 0.000286 0.005215 -0.051199 17 H -0.010508 0.000522 0.000554 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039160 0.002501 0.230608 -0.036736 0.000524 -0.000011 20 O 0.230650 -0.036731 -0.039162 0.002500 -0.000011 0.000524 21 C -0.058168 0.005649 -0.058173 0.005648 -0.000038 -0.000038 22 H 0.004887 -0.000393 0.004883 -0.000394 0.000009 0.000009 23 H 0.003979 0.000082 0.003982 0.000082 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031230 0.001073 0.001690 -0.023529 0.003492 -0.005864 2 C -0.033029 0.001390 0.002382 0.374495 -0.033807 -0.039442 3 C 0.374471 -0.033809 -0.039439 -0.033024 0.001387 0.002386 4 C -0.023519 0.003495 -0.005870 -0.031228 0.001074 0.001687 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005697 -0.000199 -0.000050 -0.000155 0.000017 -0.000001 7 C -0.014427 0.000554 0.000341 -0.004109 -0.010508 0.002064 8 H 0.000286 -0.000050 0.000003 0.000460 0.000522 -0.000059 9 C -0.004138 -0.010494 0.002066 -0.014412 0.000554 0.000341 10 H 0.000463 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051196 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060556 0.352755 0.375824 0.333676 -0.027672 -0.034066 14 H 0.352755 0.605936 -0.042569 -0.027675 -0.012410 0.004405 15 H 0.375824 -0.042569 0.602102 -0.034060 0.004406 -0.012450 16 C 0.333676 -0.027675 -0.034060 5.060539 0.352746 0.375830 17 H -0.027672 -0.012410 0.004406 0.352746 0.605951 -0.042577 18 H -0.034066 0.004405 -0.012450 0.375830 -0.042577 0.602112 19 O -0.004490 0.013066 0.000029 0.000319 0.000123 -0.000028 20 O 0.000321 0.000123 -0.000028 -0.004494 0.013076 0.000029 21 C -0.000444 -0.000289 -0.000014 -0.000445 -0.000290 -0.000014 22 H 0.000521 -0.001797 0.000088 0.000523 -0.001800 0.000088 23 H 0.000065 0.000258 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000579 -0.000126 -0.000061 0.000006 2 C -0.000388 -0.010797 0.000261 0.000713 -0.000074 3 C -0.010804 -0.000389 0.000261 0.000713 -0.000074 4 C 0.000581 0.000474 -0.000126 -0.000061 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039160 0.230650 -0.058168 0.004887 0.003979 8 H 0.002501 -0.036731 0.005649 -0.000393 0.000082 9 C 0.230608 -0.039162 -0.058173 0.004883 0.003982 10 H -0.036736 0.002500 0.005648 -0.000394 0.000082 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004490 0.000321 -0.000444 0.000521 0.000065 14 H 0.013066 0.000123 -0.000289 -0.001797 0.000258 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000319 -0.004494 -0.000445 0.000523 0.000065 17 H 0.000123 0.013076 -0.000290 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190631 -0.042474 0.255651 -0.050903 -0.035480 20 O -0.042474 8.190562 0.255617 -0.050902 -0.035477 21 C 0.255651 0.255617 4.669087 0.360630 0.366200 22 H -0.050903 -0.050902 0.360630 0.665395 -0.072749 23 H -0.035480 -0.035477 0.366200 -0.072749 0.618342 Mulliken charges: 1 1 C -0.110659 2 C -0.149473 3 C -0.149482 4 C -0.110664 5 H 0.115828 6 H 0.115825 7 C 0.074824 8 H 0.168170 9 C 0.074770 10 H 0.168155 11 H 0.122811 12 H 0.122803 13 C -0.285486 14 H 0.146520 15 H 0.146379 16 C -0.285522 17 H 0.146527 18 H 0.146375 19 O -0.474021 20 O -0.473977 21 C 0.199162 22 H 0.140604 23 H 0.150533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005169 2 C -0.026670 3 C -0.026672 4 C 0.005161 7 C 0.242994 9 C 0.242924 13 C 0.007412 16 C 0.007381 19 O -0.474021 20 O -0.473977 21 C 0.490299 APT charges: 1 1 C -0.405486 2 C -0.690911 3 C -0.691021 4 C -0.405463 5 H 0.579669 6 H 0.579669 7 C -0.405068 8 H 0.522851 9 C -0.405249 10 H 0.522901 11 H 0.476041 12 H 0.476038 13 C -0.855587 14 H 0.329362 15 H 0.553092 16 C -0.855620 17 H 0.329320 18 H 0.553112 19 O -0.299780 20 O -0.299674 21 C -0.600523 22 H 0.335478 23 H 0.656850 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.174183 2 C -0.214873 3 C -0.214981 4 C 0.174206 7 C 0.117783 9 C 0.117652 13 C 0.026867 16 C 0.026812 19 O -0.299780 20 O -0.299674 21 C 0.391805 Electronic spatial extent (au): = 1462.9375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= -0.0003 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0009 XZ= 2.5913 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0009 XZ= 2.5913 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3444 YYY= 0.0029 ZZZ= -4.5867 XYY= -4.5873 XXY= -0.0046 XXZ= 2.3254 XZZ= 4.2953 YZZ= -0.0016 YYZ= -4.6289 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4008 YYYY= -454.0308 ZZZZ= -400.8074 XXXY= -0.0108 XXXZ= 25.2342 YYYX= 0.0007 YYYZ= -0.0010 ZZZX= -1.4105 ZZZY= 0.0067 XXYY= -270.3241 XXZZ= -230.4655 YYZZ= -137.0200 XXYZ= -0.0067 YYXZ= 2.4750 ZZXY= 0.0018 N-N= 6.505226513641D+02 E-N=-2.466013873234D+03 KE= 4.958562901293D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176847 29.026248 2 O -19.176820 29.026261 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238018 15.892085 6 O -10.186436 15.889628 7 O -10.186411 15.884889 8 O -10.180363 15.882763 9 O -10.180187 15.889177 10 O -10.169362 15.876089 11 O -10.168859 15.885789 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721633 16 O -0.733690 1.473761 17 O -0.728675 1.513920 18 O -0.643769 1.895178 19 O -0.614510 1.756406 20 O -0.603977 1.457278 21 O -0.584675 1.408520 22 O -0.532357 1.336068 23 O -0.511507 1.178770 24 O -0.494175 0.996073 25 O -0.470196 1.352483 26 O -0.446704 1.573936 27 O -0.443555 1.142225 28 O -0.441062 1.574485 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719081 32 O -0.384144 1.292313 33 O -0.373262 1.574615 34 O -0.355250 2.367376 35 O -0.348812 1.413687 36 O -0.328576 1.796836 37 O -0.319424 1.469874 38 O -0.317079 1.391341 39 O -0.286252 1.368569 40 O -0.198000 1.279611 41 O -0.185601 1.798682 42 V -0.006977 1.479623 43 V 0.010181 1.673665 44 V 0.083769 0.939871 45 V 0.112318 0.984333 46 V 0.119120 1.771727 47 V 0.122465 1.841646 48 V 0.123158 1.000122 49 V 0.135169 1.073539 50 V 0.144246 1.535750 51 V 0.145263 1.041254 52 V 0.163925 1.653019 53 V 0.171448 1.388953 54 V 0.177644 1.367546 55 V 0.192704 1.270969 56 V 0.197720 2.353037 57 V 0.203004 1.219677 58 V 0.228814 1.314949 59 V 0.236115 1.143404 60 V 0.242695 1.411913 61 V 0.249130 1.439856 62 V 0.304401 1.683434 63 V 0.313614 1.479601 64 V 0.326622 1.752509 65 V 0.370111 2.525423 66 V 0.432155 1.929602 67 V 0.473978 1.814194 68 V 0.477943 1.842596 69 V 0.491399 1.615897 70 V 0.508272 2.036058 71 V 0.523157 2.095909 72 V 0.546506 2.522712 73 V 0.547872 1.755693 74 V 0.548669 2.108023 75 V 0.568897 2.371412 76 V 0.579354 2.171803 77 V 0.607446 2.323650 78 V 0.613359 1.951016 79 V 0.618222 1.942368 80 V 0.636317 2.359064 81 V 0.663101 2.521633 82 V 0.678638 2.532029 83 V 0.712839 2.399731 84 V 0.722948 2.418594 85 V 0.740949 2.512550 86 V 0.751916 2.579598 87 V 0.775339 2.173986 88 V 0.795756 2.393435 89 V 0.798762 2.614821 90 V 0.810662 2.533631 91 V 0.828479 2.500892 92 V 0.841993 2.285384 93 V 0.854436 2.766167 94 V 0.864518 2.706302 95 V 0.880619 2.597236 96 V 0.884471 2.488957 97 V 0.885197 2.711156 98 V 0.887090 2.867995 99 V 0.898057 2.577372 100 V 0.913802 2.700588 101 V 0.937174 2.656077 102 V 0.940278 2.589279 103 V 0.951221 2.714831 104 V 1.007968 2.256236 105 V 1.014398 2.335457 106 V 1.022973 2.836240 107 V 1.027191 2.465823 108 V 1.092046 3.076250 109 V 1.099176 2.655348 110 V 1.114142 2.822311 111 V 1.149190 2.615964 112 V 1.151810 2.999928 113 V 1.189378 2.470829 114 V 1.204062 2.547916 115 V 1.251298 2.394834 116 V 1.264443 2.522738 117 V 1.367271 2.620183 118 V 1.370431 2.851946 119 V 1.398344 2.557562 120 V 1.427157 2.655790 121 V 1.432168 2.569783 122 V 1.438606 2.643341 123 V 1.475733 2.604470 124 V 1.492054 2.727513 125 V 1.526436 2.731791 126 V 1.585305 2.729158 127 V 1.639972 2.848224 128 V 1.661073 2.867751 129 V 1.720400 2.847920 130 V 1.723417 2.955691 131 V 1.758449 2.889987 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859996 3.080300 135 V 1.877739 3.223168 136 V 1.885291 3.368955 137 V 1.908433 3.243744 138 V 1.935589 3.247649 139 V 1.958242 3.420394 140 V 1.976491 3.549539 141 V 1.978280 3.713212 142 V 1.981006 3.536662 143 V 2.000548 3.502649 144 V 2.019345 3.666135 145 V 2.041527 3.521297 146 V 2.088855 3.490861 147 V 2.120258 3.689687 148 V 2.140781 3.517669 149 V 2.160264 3.640903 150 V 2.230028 3.505797 151 V 2.254890 3.549559 152 V 2.262094 3.557704 153 V 2.279788 3.600078 154 V 2.291937 3.680187 155 V 2.309523 3.817475 156 V 2.318514 3.601865 157 V 2.371180 3.779066 158 V 2.401492 3.844874 159 V 2.434363 3.875186 160 V 2.448045 3.771083 161 V 2.451423 3.854445 162 V 2.484060 3.927443 163 V 2.522273 3.909366 164 V 2.545401 4.007240 165 V 2.598869 4.362493 166 V 2.627360 4.427673 167 V 2.645162 4.262088 168 V 2.675715 4.223320 169 V 2.692961 4.304419 170 V 2.694418 4.369129 171 V 2.736160 4.291608 172 V 2.765835 4.302922 173 V 2.803847 4.577470 174 V 2.866822 4.485870 175 V 2.879868 4.651797 176 V 2.944552 4.768069 177 V 3.105787 4.916535 178 V 3.131139 4.838645 179 V 4.006179 10.862385 180 V 4.105673 10.794415 181 V 4.127679 10.147677 182 V 4.252013 10.394788 183 V 4.268109 10.249954 184 V 4.362041 10.479331 185 V 4.370214 10.258817 186 V 4.448550 10.340453 187 V 4.489379 10.367801 188 V 4.649642 10.705345 189 V 4.874502 11.552500 Total kinetic energy from orbitals= 4.958562901293D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 204.024 -0.019 180.116 8.212 0.004 127.239 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 -0.000010989 0.000012946 -0.000006574 2 6 0.000023974 0.000006539 -0.000004145 3 6 0.000000870 -0.000012013 0.000000331 4 6 0.000007706 -0.000010261 -0.000000992 5 1 -0.000000212 0.000001200 -0.000000467 6 1 0.000000540 -0.000000472 -0.000001385 7 6 -0.000019867 -0.000031001 0.000020192 8 1 0.000006907 -0.000002115 -0.000005138 9 6 0.000013156 0.000028622 0.000009806 10 1 -0.000001454 0.000002138 0.000001582 11 1 0.000000778 -0.000000323 -0.000005712 12 1 -0.000005627 -0.000001052 -0.000002243 13 6 -0.000006669 0.000006915 0.000008263 14 1 0.000011085 0.000005367 -0.000007867 15 1 0.000003116 -0.000001100 0.000001778 16 6 -0.000007267 -0.000005313 0.000015345 17 1 0.000007894 -0.000004966 -0.000010046 18 1 0.000003503 0.000001563 0.000000969 19 8 0.000010600 -0.000051977 0.000019068 20 8 0.000017210 0.000052736 0.000016454 21 6 -0.000044262 0.000001248 -0.000041161 22 1 -0.000010081 0.000000047 -0.000004635 23 1 -0.000000911 0.000001271 -0.000003424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052736 RMS 0.000014997 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045423 RMS 0.000006233 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41738 0.43944 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56556 0.56520 0.16959 -0.16957 -0.14498 D63 D54 D56 R13 D33 1 0.14493 0.11839 -0.11837 -0.11437 0.11054 RFO step: Lambda0=1.197177565D-08 Lambda=-7.83964012D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028479 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00001 0.00000 0.00000 0.00000 2.62029 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37633 -0.00001 0.00000 -0.00041 -0.00041 4.37591 R5 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R6 2.86312 0.00000 0.00000 0.00005 0.00005 2.86316 R7 2.62038 0.00000 0.00000 -0.00008 -0.00008 2.62029 R8 4.37495 -0.00001 0.00000 0.00092 0.00092 4.37588 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86318 0.00000 0.00000 -0.00001 -0.00001 2.86316 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03573 0.00000 0.00000 0.00001 0.00001 2.03574 R13 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R14 2.63216 -0.00001 0.00000 0.00004 0.00004 2.63220 R15 2.03576 0.00000 0.00000 -0.00002 -0.00002 2.03574 R16 2.63231 -0.00002 0.00000 -0.00010 -0.00010 2.63220 R17 2.07026 0.00000 0.00000 0.00002 0.00002 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R20 4.44360 -0.00001 0.00000 -0.00245 -0.00245 4.44115 R21 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R22 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R23 4.44353 0.00000 0.00000 -0.00237 -0.00237 4.44116 R24 2.69194 -0.00005 0.00000 -0.00015 -0.00015 2.69179 R25 2.69199 -0.00004 0.00000 -0.00019 -0.00019 2.69179 R26 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R27 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06745 0.00000 0.00000 -0.00004 -0.00004 2.06741 A2 2.09937 0.00000 0.00000 0.00002 0.00002 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72723 0.00000 0.00000 0.00010 0.00010 1.72733 A5 2.08088 0.00000 0.00000 -0.00007 -0.00007 2.08081 A6 2.09875 0.00000 0.00000 0.00003 0.00003 2.09878 A7 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A8 1.63574 0.00000 0.00000 0.00004 0.00004 1.63578 A9 2.01645 0.00000 0.00000 -0.00001 -0.00001 2.01644 A10 1.72750 0.00000 0.00000 -0.00017 -0.00017 1.72734 A11 2.08083 0.00000 0.00000 -0.00002 -0.00002 2.08081 A12 2.09861 0.00000 0.00000 0.00017 0.00017 2.09877 A13 1.73926 0.00000 0.00000 -0.00003 -0.00003 1.73924 A14 1.63605 0.00000 0.00000 -0.00026 -0.00026 1.63579 A15 2.01638 0.00000 0.00000 0.00005 0.00005 2.01644 A16 2.06735 0.00000 0.00000 0.00006 0.00006 2.06741 A17 2.09055 0.00000 0.00000 -0.00001 -0.00001 2.09053 A18 2.09941 0.00000 0.00000 -0.00003 -0.00003 2.09938 A19 1.54394 0.00000 0.00000 0.00019 0.00019 1.54413 A20 1.86416 0.00000 0.00000 0.00013 0.00013 1.86429 A21 1.86552 0.00001 0.00000 0.00006 0.00006 1.86557 A22 2.21856 0.00000 0.00000 -0.00003 -0.00003 2.21853 A23 1.99460 0.00000 0.00000 -0.00008 -0.00008 1.99452 A24 1.90240 -0.00001 0.00000 -0.00012 -0.00012 1.90228 A25 1.86447 0.00000 0.00000 -0.00017 -0.00017 1.86430 A26 1.54440 0.00000 0.00000 -0.00026 -0.00026 1.54414 A27 1.86559 0.00001 0.00000 -0.00002 -0.00002 1.86557 A28 2.21833 0.00000 0.00000 0.00020 0.00020 2.21853 A29 1.90226 -0.00001 0.00000 0.00002 0.00002 1.90228 A30 1.99445 0.00000 0.00000 0.00007 0.00007 1.99452 A31 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A32 1.87938 0.00000 0.00000 0.00009 0.00009 1.87947 A33 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A34 1.84427 0.00000 0.00000 0.00001 0.00001 1.84427 A35 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15580 -0.00001 0.00000 -0.00012 -0.00012 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A40 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A41 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A42 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A43 1.84423 0.00000 0.00000 0.00004 0.00004 1.84427 A44 2.15590 -0.00001 0.00000 -0.00022 -0.00022 2.15568 A45 1.86547 0.00000 0.00000 -0.00003 -0.00003 1.86544 A46 1.86545 0.00001 0.00000 -0.00001 -0.00001 1.86544 A47 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A48 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91789 A49 1.91617 0.00000 0.00000 -0.00001 -0.00001 1.91615 A50 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A51 1.91613 0.00000 0.00000 0.00002 0.00002 1.91615 A52 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A53 1.05485 0.00001 0.00000 0.00068 0.00068 1.05553 A54 1.82357 0.00000 0.00000 0.00042 0.00041 1.82399 A55 1.82349 0.00000 0.00000 0.00049 0.00049 1.82398 D1 -1.13876 0.00000 0.00000 -0.00007 -0.00007 -1.13883 D2 -2.99620 0.00000 0.00000 -0.00010 -0.00010 -2.99629 D3 0.60088 0.00000 0.00000 0.00004 0.00004 0.60092 D4 1.76011 0.00000 0.00000 -0.00018 -0.00018 1.75993 D5 -0.09733 0.00000 0.00000 -0.00021 -0.00021 -0.09753 D6 -2.78343 0.00000 0.00000 -0.00007 -0.00007 -2.78350 D7 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D8 2.90013 0.00000 0.00000 -0.00011 -0.00011 2.90002 D9 -2.89995 0.00000 0.00000 -0.00007 -0.00007 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25619 0.00000 0.00000 -0.00002 -0.00002 -1.25622 D12 0.98647 0.00000 0.00000 0.00004 0.00004 0.98651 D13 3.02081 -0.00001 0.00000 -0.00001 -0.00001 3.02080 D14 0.87109 0.00000 0.00000 -0.00007 -0.00007 0.87102 D15 3.11376 0.00000 0.00000 -0.00001 -0.00001 3.11376 D16 -1.13509 -0.00001 0.00000 -0.00006 -0.00006 -1.13515 D17 2.90779 0.00000 0.00000 -0.00008 -0.00008 2.90771 D18 -1.13273 0.00000 0.00000 -0.00001 -0.00001 -1.13274 D19 0.90160 -0.00001 0.00000 -0.00006 -0.00006 0.90154 D20 -0.56907 0.00000 0.00000 -0.00013 -0.00013 -0.56920 D21 -2.74994 0.00000 0.00000 -0.00008 -0.00008 -2.75003 D22 1.53608 0.00000 0.00000 -0.00009 -0.00009 1.53598 D23 1.22217 0.00000 0.00000 0.00002 0.00002 1.22219 D24 -0.95870 0.00000 0.00000 0.00006 0.00006 -0.95864 D25 -2.95587 0.00000 0.00000 0.00005 0.00005 -2.95581 D26 3.01199 0.00000 0.00000 0.00002 0.00002 3.01200 D27 0.83111 0.00000 0.00000 0.00006 0.00006 0.83118 D28 -1.16605 0.00000 0.00000 0.00005 0.00005 -1.16600 D29 1.13883 0.00000 0.00000 0.00001 0.00001 1.13883 D30 -1.75986 0.00000 0.00000 -0.00007 -0.00007 -1.75992 D31 2.99644 0.00000 0.00000 -0.00014 -0.00014 2.99630 D32 0.09775 0.00000 0.00000 -0.00021 -0.00021 0.09754 D33 -0.60131 0.00000 0.00000 0.00038 0.00038 -0.60093 D34 2.78320 0.00000 0.00000 0.00030 0.00030 2.78350 D35 -0.98654 0.00000 0.00000 0.00002 0.00002 -0.98652 D36 1.25611 0.00000 0.00000 0.00010 0.00010 1.25621 D37 -3.02089 0.00000 0.00000 0.00008 0.00008 -3.02081 D38 -3.11385 0.00000 0.00000 0.00009 0.00009 -3.11376 D39 -0.87120 0.00000 0.00000 0.00018 0.00018 -0.87103 D40 1.13498 0.00001 0.00000 0.00016 0.00016 1.13514 D41 1.13264 0.00000 0.00000 0.00010 0.00010 1.13274 D42 -2.90790 0.00000 0.00000 0.00018 0.00018 -2.90771 D43 -0.90172 0.00001 0.00000 0.00017 0.00017 -0.90155 D44 2.75055 0.00000 0.00000 -0.00050 -0.00050 2.75004 D45 -1.53546 0.00000 0.00000 -0.00051 -0.00051 -1.53597 D46 0.56967 0.00000 0.00000 -0.00045 -0.00045 0.56922 D47 0.95883 0.00000 0.00000 -0.00018 -0.00018 0.95864 D48 2.95600 0.00000 0.00000 -0.00019 -0.00019 2.95582 D49 -1.22205 0.00000 0.00000 -0.00013 -0.00013 -1.22219 D50 -0.83114 0.00000 0.00000 -0.00003 -0.00003 -0.83117 D51 1.16603 0.00000 0.00000 -0.00003 -0.00003 1.16600 D52 -3.01202 0.00000 0.00000 0.00002 0.00002 -3.01200 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 -1.76617 0.00000 0.00000 0.00038 0.00038 -1.76579 D55 2.00987 0.00000 0.00000 -0.00011 -0.00011 2.00976 D56 1.76544 0.00000 0.00000 0.00034 0.00034 1.76578 D57 -0.00074 0.00000 0.00000 0.00073 0.00073 -0.00001 D58 -2.50788 0.00001 0.00000 0.00023 0.00023 -2.50765 D59 -2.00967 -0.00001 0.00000 -0.00009 -0.00009 -2.00975 D60 2.50733 0.00000 0.00000 0.00031 0.00031 2.50764 D61 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D62 -1.91047 0.00000 0.00000 0.00047 0.00047 -1.91000 D63 2.69555 -0.00001 0.00000 0.00025 0.00025 2.69580 D64 0.09833 0.00000 0.00000 0.00059 0.00059 0.09892 D65 1.91050 0.00000 0.00000 -0.00049 -0.00049 1.91001 D66 -0.09863 0.00000 0.00000 -0.00029 -0.00029 -0.09893 D67 -2.69502 0.00000 0.00000 -0.00077 -0.00077 -2.69579 D68 -1.77047 0.00000 0.00000 -0.00077 -0.00077 -1.77123 D69 2.49306 0.00000 0.00000 -0.00082 -0.00082 2.49224 D70 0.42117 0.00000 0.00000 -0.00085 -0.00085 0.42032 D71 -0.00032 0.00000 0.00000 0.00032 0.00032 -0.00001 D72 2.15979 -0.00001 0.00000 0.00019 0.00019 2.15998 D73 -2.08946 0.00000 0.00000 0.00026 0.00026 -2.08919 D74 -2.16045 0.00001 0.00000 0.00045 0.00045 -2.16000 D75 -0.00034 0.00000 0.00000 0.00033 0.00033 -0.00001 D76 2.03360 0.00000 0.00000 0.00040 0.00040 2.03400 D77 2.08875 0.00000 0.00000 0.00042 0.00042 2.08917 D78 -2.03432 0.00000 0.00000 0.00029 0.00029 -2.03402 D79 -0.00038 0.00000 0.00000 0.00037 0.00037 -0.00001 D80 -0.45511 0.00000 0.00000 0.00068 0.00068 -0.45443 D81 1.26662 0.00000 0.00000 0.00114 0.00114 1.26776 D82 1.77095 0.00000 0.00000 0.00030 0.00030 1.77125 D83 -0.42066 0.00000 0.00000 0.00036 0.00036 -0.42031 D84 -2.49253 0.00000 0.00000 0.00031 0.00031 -2.49223 D85 0.45488 0.00000 0.00000 -0.00046 -0.00046 0.45442 D86 -1.26698 0.00000 0.00000 -0.00080 -0.00080 -1.26778 D87 0.15773 0.00000 0.00000 0.00066 0.00066 0.15839 D88 -1.92786 0.00000 0.00000 0.00066 0.00066 -1.92720 D89 2.24024 0.00000 0.00000 0.00068 0.00068 2.24092 D90 -0.15762 0.00000 0.00000 -0.00077 -0.00077 -0.15839 D91 1.92801 0.00000 0.00000 -0.00081 -0.00081 1.92720 D92 -2.24015 0.00000 0.00000 -0.00077 -0.00077 -2.24092 D93 0.48274 0.00000 0.00000 -0.00042 -0.00042 0.48232 D94 1.57603 0.00001 0.00000 0.00043 0.00043 1.57646 D95 -1.57605 -0.00001 0.00000 -0.00041 -0.00041 -1.57646 D96 -0.48276 0.00000 0.00000 0.00044 0.00044 -0.48232 D97 2.59498 0.00000 0.00000 -0.00046 -0.00046 2.59452 D98 -2.59492 0.00000 0.00000 0.00040 0.00040 -2.59452 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002173 0.001800 NO RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-3.321231D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683690 0.782732 0.000026 2 6 0 -1.768179 0.121800 0.804803 3 6 0 -1.767969 2.850852 0.805526 4 6 0 -2.683583 2.190488 0.000399 5 1 0 -3.223329 0.242471 -0.775413 6 1 0 -3.223140 2.731242 -0.774752 7 6 0 0.184449 0.791857 -0.244211 8 1 0 -0.067898 0.142087 -1.065568 9 6 0 0.184544 2.181079 -0.243839 10 1 0 -0.067706 2.831320 -1.064854 11 1 0 -1.662478 3.931036 0.715252 12 1 0 -1.662849 -0.958351 0.713952 13 6 0 -1.366352 2.265032 2.143850 14 1 0 -0.392942 2.669340 2.442566 15 1 0 -2.081577 2.627704 2.895167 16 6 0 -1.366465 0.706849 2.143436 17 1 0 -0.393110 0.302241 2.441926 18 1 0 -2.081734 0.343881 2.894567 19 8 0 1.241966 2.634108 0.541527 20 8 0 1.241805 0.338261 0.540915 21 6 0 1.830035 1.485983 1.145680 22 1 0 1.625721 1.485708 2.225183 23 1 0 2.913463 1.485954 0.967424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400937 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379510 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878534 2.315634 3.025449 3.200252 3.492413 8 H 2.896253 2.527777 3.705219 3.489132 3.170333 9 C 3.200252 3.025460 2.315615 2.878524 3.956560 10 H 3.489134 3.705230 2.527766 2.896247 4.091928 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920373 2.558897 1.515122 2.516950 4.007644 14 H 3.843543 3.326185 2.145588 3.382384 4.925055 15 H 3.485442 3.278322 2.124793 2.988854 4.523946 16 C 2.516952 1.515121 2.558897 2.920375 3.490453 17 H 3.382381 2.145587 3.326178 3.843540 4.285438 18 H 2.988864 2.124793 3.278330 3.485453 3.844772 19 O 4.373968 3.929628 3.029254 3.987424 5.233843 20 O 3.987434 3.029273 3.929615 4.373966 4.656105 21 C 4.709649 3.863202 3.863185 4.709644 5.547378 22 H 4.900666 3.923810 3.923796 4.900661 5.836308 23 H 5.723505 4.879051 4.879033 5.723498 6.499534 6 7 8 9 10 6 H 0.000000 7 C 3.956558 0.000000 8 H 4.091925 1.077270 0.000000 9 C 3.492400 1.389221 2.212793 0.000000 10 H 3.170322 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766450 4.479971 2.719135 2.630865 12 H 4.273622 2.719157 2.630879 3.766463 4.479983 13 C 3.490452 3.205942 4.061188 2.848401 3.507556 14 H 4.285439 3.328226 4.335859 2.790818 3.526190 15 H 3.844761 4.284962 5.091230 3.897196 4.447348 16 C 4.007646 2.848406 3.507555 3.205942 4.061192 17 H 4.925051 2.790812 3.526178 3.328220 4.335855 18 H 4.523958 3.897203 4.447351 4.284963 5.091236 19 O 4.656092 2.264865 3.241708 1.392902 2.081969 20 O 5.233839 1.392901 2.081969 2.264865 3.241706 21 C 5.547369 2.263086 3.209022 2.263086 3.209020 22 H 5.836302 2.942210 3.937348 2.942210 3.937348 23 H 6.499524 3.065509 3.850656 3.065510 3.850653 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214532 3.538745 0.000000 14 H 2.487411 4.214370 1.095548 0.000000 15 H 2.574169 4.218154 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214362 2.487413 2.211017 2.367099 2.909317 18 H 4.218160 2.574170 2.183155 2.909310 2.283823 19 O 3.185592 4.623142 3.083339 2.507611 4.072542 20 O 4.623125 3.185618 3.617227 3.423829 4.672143 21 C 4.284997 4.285019 3.438045 2.832644 4.434517 22 H 4.367124 4.367143 3.092970 2.350157 3.936635 23 H 5.194348 5.194373 4.506413 3.809036 5.474506 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748733 0.000000 19 O 3.617229 3.423827 4.672143 0.000000 20 O 3.083343 2.507606 4.072545 2.295847 0.000000 21 C 3.438049 2.832644 4.434517 1.424436 1.424436 22 H 3.092973 2.350160 3.936632 2.073833 2.073833 23 H 4.506417 3.809037 5.474506 2.072088 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -2.109614 -0.703866 -0.726717 2 6 0 -1.194051 -1.364527 0.078226 3 6 0 -1.194030 1.364526 0.078243 4 6 0 -2.109605 0.703890 -0.726707 5 1 0 -2.649220 -1.244365 -1.502011 6 1 0 -2.649204 1.244406 -1.501994 7 6 0 0.758523 -0.694605 -0.970976 8 1 0 0.506215 -1.344605 -1.792164 9 6 0 0.758522 0.694617 -0.970963 10 1 0 0.506221 1.344629 -1.792145 11 1 0 -1.088615 2.444693 -0.012312 12 1 0 -1.088647 -2.444694 -0.012347 13 6 0 -0.792364 0.779079 1.416716 14 1 0 0.181021 1.183532 1.715320 15 1 0 -1.507608 1.141896 2.167943 16 6 0 -0.792368 -0.779103 1.416704 17 1 0 0.181017 -1.183567 1.715292 18 1 0 -1.507607 -1.141927 2.167934 19 8 0 1.815917 1.147923 -0.185722 20 8 0 1.815916 -1.147924 -0.185740 21 6 0 2.404070 -0.000006 0.418723 22 1 0 2.199765 -0.000015 1.498228 23 1 0 3.487498 -0.000005 0.240460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320708090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000016 -0.000030 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0093 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 -0.000000134 0.000000016 0.000000328 2 6 0.000000219 0.000000137 0.000000149 3 6 -0.000000105 0.000000155 0.000000181 4 6 -0.000000145 -0.000000061 0.000000321 5 1 -0.000000285 -0.000000008 0.000000420 6 1 -0.000000282 -0.000000001 0.000000392 7 6 -0.000000241 0.000000029 -0.000000151 8 1 -0.000000316 -0.000000028 -0.000000105 9 6 -0.000000177 0.000000079 -0.000000148 10 1 -0.000000308 -0.000000031 -0.000000125 11 1 -0.000000014 0.000000002 0.000000131 12 1 -0.000000044 0.000000014 0.000000176 13 6 0.000000233 -0.000000071 0.000000130 14 1 0.000000248 0.000000021 -0.000000075 15 1 0.000000350 0.000000025 0.000000227 16 6 0.000000159 -0.000000166 0.000000081 17 1 0.000000300 -0.000000035 -0.000000029 18 1 0.000000344 0.000000017 0.000000229 19 8 -0.000000056 -0.000000002 -0.000000358 20 8 -0.000000087 -0.000000062 -0.000000308 21 6 0.000000088 0.000000000 -0.000000414 22 1 0.000000232 -0.000000003 -0.000000427 23 1 0.000000021 -0.000000026 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000626 RMS 0.000000209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000020 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 --- -0.03191 0.00087 0.00110 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41327 0.41738 0.43944 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56555 0.56521 0.16959 -0.16958 -0.14494 D63 D54 D56 R13 D33 1 0.14492 0.11839 -0.11838 -0.11437 0.11054 RFO step: Lambda0=6.952771692D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37591 0.00000 0.00000 -0.00002 -0.00002 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44115 0.00000 0.00000 0.00001 0.00001 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63578 0.00000 0.00000 0.00000 0.00000 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63579 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54413 0.00000 0.00000 0.00000 0.00000 1.54413 A20 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A29 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A30 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A31 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A32 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A33 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A34 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A35 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A38 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A39 1.91100 0.00000 0.00000 0.00000 0.00000 1.91100 A40 1.87947 0.00000 0.00000 0.00000 0.00000 1.87947 A41 1.94893 0.00000 0.00000 0.00000 0.00000 1.94893 A42 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A43 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A44 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A45 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A46 1.86544 0.00000 0.00000 0.00000 0.00000 1.86544 A47 1.87432 0.00000 0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82399 0.00000 0.00000 0.00000 0.00000 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99629 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60092 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09753 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25622 D12 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87102 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13515 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56920 0.00000 0.00000 -0.00001 -0.00001 -0.56921 D21 -2.75003 0.00000 0.00000 -0.00001 -0.00001 -2.75003 D22 1.53598 0.00000 0.00000 -0.00001 -0.00001 1.53598 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95581 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75992 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D37 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90155 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75004 0.00000 0.00000 -0.00001 -0.00001 2.75003 D45 -1.53597 0.00000 0.00000 -0.00001 -0.00001 -1.53597 D46 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83117 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76579 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50765 D59 -2.00975 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50764 0.00000 0.00000 0.00000 0.00000 2.50765 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91000 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D64 0.09892 0.00000 0.00000 0.00000 0.00000 0.09892 D65 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D66 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09892 D67 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69580 D68 -1.77123 0.00000 0.00000 -0.00001 -0.00001 -1.77124 D69 2.49224 0.00000 0.00000 -0.00001 -0.00001 2.49223 D70 0.42032 0.00000 0.00000 -0.00001 -0.00001 0.42032 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.15998 0.00000 0.00000 0.00001 0.00001 2.15999 D73 -2.08919 0.00000 0.00000 0.00001 0.00001 -2.08918 D74 -2.16000 0.00000 0.00000 0.00001 0.00001 -2.15999 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.03400 0.00000 0.00000 0.00001 0.00001 2.03401 D77 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D78 -2.03402 0.00000 0.00000 0.00001 0.00001 -2.03401 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26776 0.00000 0.00000 0.00000 0.00000 1.26777 D82 1.77125 0.00000 0.00000 -0.00001 -0.00001 1.77124 D83 -0.42031 0.00000 0.00000 -0.00001 -0.00001 -0.42032 D84 -2.49223 0.00000 0.00000 -0.00001 -0.00001 -2.49223 D85 0.45442 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26778 0.00000 0.00000 0.00001 0.00001 -1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D89 2.24092 0.00000 0.00000 0.00000 0.00000 2.24091 D90 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D91 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D92 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24091 D93 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D94 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D95 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D96 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D97 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D98 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-2.548879D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9689 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2219 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2511 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6511 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7232 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9693 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2509 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6509 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7238 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5334 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2858 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4723 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.816 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8895 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1127 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2777 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9926 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8164 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4726 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1125 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2775 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5113 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6856 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.669 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5113 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8868 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8867 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4775 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5067 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5065 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2501 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.675 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4302 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8367 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5882 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.483 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1592 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.159 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9759 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5231 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0791 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.906 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.405 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.039 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5995 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9014 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6545 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6128 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5649 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0053 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0263 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9259 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3556 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5751 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.623 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8068 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2504 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8362 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6752 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5886 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4308 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4826 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5234 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9757 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0794 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4053 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9062 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0387 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9012 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5997 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6548 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5658 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0044 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6137 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9261 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3559 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0261 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6228 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.807 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1722 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1507 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1717 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6777 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1505 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6772 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4352 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.458 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6679 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4353 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6681 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4575 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4841 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.795 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0828 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0005 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7578 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7019 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7589 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0006 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5397 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7008 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5409 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0006 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.037 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6375 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4851 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0818 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.794 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0366 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6383 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4204 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3951 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.075 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4205 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.395 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6347 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3245 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3245 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6348 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6551 -DE/DX = 0.0 ! ! D98 D(23,21,22,17) -148.6551 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683690 0.782732 0.000026 2 6 0 -1.768179 0.121800 0.804803 3 6 0 -1.767969 2.850852 0.805526 4 6 0 -2.683583 2.190488 0.000399 5 1 0 -3.223329 0.242471 -0.775413 6 1 0 -3.223140 2.731242 -0.774752 7 6 0 0.184449 0.791857 -0.244211 8 1 0 -0.067898 0.142087 -1.065568 9 6 0 0.184544 2.181079 -0.243839 10 1 0 -0.067706 2.831320 -1.064854 11 1 0 -1.662478 3.931036 0.715252 12 1 0 -1.662849 -0.958351 0.713952 13 6 0 -1.366352 2.265032 2.143850 14 1 0 -0.392942 2.669340 2.442566 15 1 0 -2.081577 2.627704 2.895167 16 6 0 -1.366465 0.706849 2.143436 17 1 0 -0.393110 0.302241 2.441926 18 1 0 -2.081734 0.343881 2.894567 19 8 0 1.241966 2.634108 0.541527 20 8 0 1.241805 0.338261 0.540915 21 6 0 1.830035 1.485983 1.145680 22 1 0 1.625721 1.485708 2.225183 23 1 0 2.913463 1.485954 0.967424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400937 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379510 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878534 2.315634 3.025449 3.200252 3.492413 8 H 2.896253 2.527777 3.705219 3.489132 3.170333 9 C 3.200252 3.025460 2.315615 2.878524 3.956560 10 H 3.489134 3.705230 2.527766 2.896247 4.091928 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920373 2.558897 1.515122 2.516950 4.007644 14 H 3.843543 3.326185 2.145588 3.382384 4.925055 15 H 3.485442 3.278322 2.124793 2.988854 4.523946 16 C 2.516952 1.515121 2.558897 2.920375 3.490453 17 H 3.382381 2.145587 3.326178 3.843540 4.285438 18 H 2.988864 2.124793 3.278330 3.485453 3.844772 19 O 4.373968 3.929628 3.029254 3.987424 5.233843 20 O 3.987434 3.029273 3.929615 4.373966 4.656105 21 C 4.709649 3.863202 3.863185 4.709644 5.547378 22 H 4.900666 3.923810 3.923796 4.900661 5.836308 23 H 5.723505 4.879051 4.879033 5.723498 6.499534 6 7 8 9 10 6 H 0.000000 7 C 3.956558 0.000000 8 H 4.091925 1.077270 0.000000 9 C 3.492400 1.389221 2.212793 0.000000 10 H 3.170322 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766450 4.479971 2.719135 2.630865 12 H 4.273622 2.719157 2.630879 3.766463 4.479983 13 C 3.490452 3.205942 4.061188 2.848401 3.507556 14 H 4.285439 3.328226 4.335859 2.790818 3.526190 15 H 3.844761 4.284962 5.091230 3.897196 4.447348 16 C 4.007646 2.848406 3.507555 3.205942 4.061192 17 H 4.925051 2.790812 3.526178 3.328220 4.335855 18 H 4.523958 3.897203 4.447351 4.284963 5.091236 19 O 4.656092 2.264865 3.241708 1.392902 2.081969 20 O 5.233839 1.392901 2.081969 2.264865 3.241706 21 C 5.547369 2.263086 3.209022 2.263086 3.209020 22 H 5.836302 2.942210 3.937348 2.942210 3.937348 23 H 6.499524 3.065509 3.850656 3.065510 3.850653 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214532 3.538745 0.000000 14 H 2.487411 4.214370 1.095548 0.000000 15 H 2.574169 4.218154 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214362 2.487413 2.211017 2.367099 2.909317 18 H 4.218160 2.574170 2.183155 2.909310 2.283823 19 O 3.185592 4.623142 3.083339 2.507611 4.072542 20 O 4.623125 3.185618 3.617227 3.423829 4.672143 21 C 4.284997 4.285019 3.438045 2.832644 4.434517 22 H 4.367124 4.367143 3.092970 2.350157 3.936635 23 H 5.194348 5.194373 4.506413 3.809036 5.474506 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748733 0.000000 19 O 3.617229 3.423827 4.672143 0.000000 20 O 3.083343 2.507606 4.072545 2.295847 0.000000 21 C 3.438049 2.832644 4.434517 1.424436 1.424436 22 H 3.092973 2.350160 3.936632 2.073833 2.073833 23 H 4.506417 3.809037 5.474506 2.072088 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -2.109614 -0.703866 -0.726717 2 6 0 -1.194051 -1.364527 0.078226 3 6 0 -1.194030 1.364526 0.078243 4 6 0 -2.109605 0.703890 -0.726707 5 1 0 -2.649220 -1.244365 -1.502011 6 1 0 -2.649204 1.244406 -1.501994 7 6 0 0.758523 -0.694605 -0.970976 8 1 0 0.506215 -1.344605 -1.792164 9 6 0 0.758522 0.694617 -0.970963 10 1 0 0.506221 1.344629 -1.792145 11 1 0 -1.088615 2.444693 -0.012312 12 1 0 -1.088647 -2.444694 -0.012347 13 6 0 -0.792364 0.779079 1.416716 14 1 0 0.181021 1.183532 1.715320 15 1 0 -1.507608 1.141896 2.167943 16 6 0 -0.792368 -0.779103 1.416704 17 1 0 0.181017 -1.183567 1.715292 18 1 0 -1.507607 -1.141927 2.167934 19 8 0 1.815917 1.147923 -0.185722 20 8 0 1.815916 -1.147924 -0.185740 21 6 0 2.404070 -0.000006 0.418723 22 1 0 2.199765 -0.000015 1.498228 23 1 0 3.487498 -0.000005 0.240460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 0.00004 2 2S 0.00010 0.00005 -0.00007 -0.00010 0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 0.00001 6 3S -0.00109 -0.00043 0.00019 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185 4YZ 0.00088 0.00085 0.00103 0.00059 -0.00006 186 22 H 1S -0.00186 0.00062 -0.00064 -0.00614 -0.00001 187 2S -0.00585 0.00419 -0.00312 -0.03003 -0.00022 188 23 H 1S -0.00165 -0.00522 -0.00040 0.00076 0.00010 189 2S -0.00220 -0.02177 -0.00266 0.00434 0.00072 166 167 168 169 170 166 4YY 0.00294 167 4ZZ -0.00008 0.00079 168 4XY 0.00000 0.00000 0.00161 169 4XZ 0.00000 0.00000 0.00000 0.00045 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00151 171 21 C 1S -0.00016 0.00000 -0.00006 -0.00001 -0.00007 172 2S 0.00280 -0.00007 0.00071 0.00011 0.00087 173 2PX 0.00180 0.00002 0.00006 0.00003 0.00054 174 2PY 0.00191 -0.00017 0.00036 0.00010 0.00075 175 2PZ 0.00188 -0.00009 0.00043 0.00001 0.00002 176 3S 0.00289 0.00029 0.00025 0.00002 0.00030 177 3PX 0.00087 0.00001 0.00017 0.00007 0.00012 178 3PY 0.00032 0.00018 0.00004 -0.00001 0.00005 179 3PZ 0.00093 -0.00026 0.00013 0.00005 0.00021 180 4XX -0.00001 -0.00004 0.00000 0.00000 0.00000 181 4YY -0.00006 -0.00008 0.00009 -0.00005 0.00010 182 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 183 4XY 0.00014 -0.00005 0.00000 0.00000 0.00010 184 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00018 0.00000 0.00007 0.00000 0.00000 186 22 H 1S 0.00000 0.00009 0.00000 0.00001 0.00003 187 2S -0.00014 0.00078 0.00002 0.00003 -0.00016 188 23 H 1S 0.00000 -0.00001 0.00003 0.00001 0.00000 189 2S -0.00028 -0.00023 -0.00009 0.00002 0.00001 171 172 173 174 175 171 21 C 1S 2.04980 172 2S -0.01427 0.34291 173 2PX 0.00000 0.00000 0.42805 174 2PY 0.00000 0.00000 0.00000 0.29269 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.42487 176 3S -0.02762 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.08854 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04043 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.08272 180 4XX -0.00141 0.00019 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00728 0.00000 0.00000 0.00000 182 4ZZ -0.00140 -0.00031 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00189 0.03298 0.00488 0.00000 0.09572 187 2S -0.00105 0.01599 0.00409 0.00000 0.05685 188 23 H 1S -0.00189 0.03335 0.09741 0.00000 0.00385 189 2S -0.00112 0.01682 0.05688 0.00000 0.00314 176 177 178 179 180 176 3S 0.23348 177 3PX 0.00000 0.06207 178 3PY 0.00000 0.00000 0.02606 179 3PZ 0.00000 0.00000 0.00000 0.06494 180 4XX 0.00151 0.00000 0.00000 0.00000 0.00335 181 4YY -0.00812 0.00000 0.00000 0.00000 -0.00041 182 4ZZ 0.00201 0.00000 0.00000 0.00000 -0.00055 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03018 0.00184 0.00000 0.02575 -0.00569 188 23 H 1S 0.03985 0.04873 0.00000 0.00026 0.00897 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19878 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11453 0.16571 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.70501 3 2PX 0.64894 4 2PY 0.74795 5 2PZ 0.68316 6 3S 0.50002 7 3PX 0.32198 8 3PY 0.20203 9 3PZ 0.30108 10 4XX -0.01176 11 4YY 0.00155 12 4ZZ -0.00527 13 4XY 0.00869 14 4XZ 0.00540 15 4YZ 0.00997 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61235 19 2PY 0.72535 20 2PZ 0.68245 21 3S 0.59619 22 3PX 0.32769 23 3PY 0.24311 24 3PZ 0.25794 25 4XX -0.01515 26 4YY 0.01157 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99262 32 2S 0.70383 33 2PX 0.61235 34 2PY 0.72535 35 2PZ 0.68245 36 3S 0.59619 37 3PX 0.32768 38 3PY 0.24311 39 3PZ 0.25794 40 4XX -0.01515 41 4YY 0.01157 42 4ZZ -0.00535 43 4XY 0.00395 44 4XZ 0.00662 45 4YZ 0.00631 46 4 C 1S 1.99191 47 2S 0.70501 48 2PX 0.64894 49 2PY 0.74795 50 2PZ 0.68316 51 3S 0.50002 52 3PX 0.32198 53 3PY 0.20203 54 3PZ 0.30108 55 4XX -0.01176 56 4YY 0.00155 57 4ZZ -0.00527 58 4XY 0.00869 59 4XZ 0.00540 60 4YZ 0.00997 61 5 H 1S 0.53307 62 2S 0.35110 63 6 H 1S 0.53307 64 2S 0.35110 65 7 C 1S 1.99219 66 2S 0.70394 67 2PX 0.59316 68 2PY 0.75709 69 2PZ 0.65430 70 3S 0.49498 71 3PX 0.25385 72 3PY 0.17399 73 3PZ 0.26764 74 4XX -0.00742 75 4YY 0.00527 76 4ZZ -0.00003 77 4XY 0.01112 78 4XZ 0.01091 79 4YZ 0.01425 80 8 H 1S 0.52970 81 2S 0.30213 82 9 C 1S 1.99219 83 2S 0.70394 84 2PX 0.59316 85 2PY 0.75709 86 2PZ 0.65430 87 3S 0.49498 88 3PX 0.25385 89 3PY 0.17399 90 3PZ 0.26764 91 4XX -0.00742 92 4YY 0.00527 93 4ZZ -0.00003 94 4XY 0.01112 95 4XZ 0.01091 96 4YZ 0.01425 97 10 H 1S 0.52970 98 2S 0.30213 99 11 H 1S 0.53359 100 2S 0.34361 101 12 H 1S 0.53359 102 2S 0.34361 103 13 C 1S 1.99220 104 2S 0.68132 105 2PX 0.72499 106 2PY 0.68460 107 2PZ 0.69614 108 3S 0.58935 109 3PX 0.33283 110 3PY 0.27010 111 3PZ 0.28727 112 4XX 0.00505 113 4YY -0.00217 114 4ZZ -0.00062 115 4XY 0.00716 116 4XZ 0.00969 117 4YZ 0.00762 118 14 H 1S 0.53199 119 2S 0.32147 120 15 H 1S 0.52953 121 2S 0.32409 122 16 C 1S 1.99220 123 2S 0.68132 124 2PX 0.72499 125 2PY 0.68460 126 2PZ 0.69614 127 3S 0.58935 128 3PX 0.33284 129 3PY 0.27010 130 3PZ 0.28727 131 4XX 0.00505 132 4YY -0.00217 133 4ZZ -0.00062 134 4XY 0.00716 135 4XZ 0.00969 136 4YZ 0.00762 137 17 H 1S 0.53199 138 2S 0.32147 139 18 H 1S 0.52953 140 2S 0.32409 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96357 145 2PZ 1.01235 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55960 149 3PZ 0.56878 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00765 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89932 158 2PX 0.93697 159 2PY 0.96357 160 2PZ 1.01235 161 3S 1.00625 162 3PX 0.52123 163 3PY 0.55960 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906234 0.553425 -0.043945 0.509922 0.367131 -0.051751 2 C 0.553425 4.999266 -0.022711 -0.043946 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999268 0.553422 0.006077 -0.052127 4 C 0.509922 -0.043946 0.553422 4.906239 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016894 0.109651 -0.006324 -0.022836 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109653 -0.016895 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018627 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109651 -0.018626 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109653 -0.018627 0.361913 0.000137 4 C -0.022836 0.002106 -0.016895 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923711 0.381032 0.490227 -0.042177 0.001100 -0.008903 8 H 0.381032 0.540692 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490227 -0.042177 4.923711 0.381033 -0.008903 0.001099 10 H -0.042177 -0.000192 0.381033 0.540694 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001099 -0.000034 -0.000004 0.613632 13 C -0.014420 0.000286 -0.004121 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039178 0.002500 0.230649 -0.036732 0.000524 -0.000011 20 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014420 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004121 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060585 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605947 -0.042568 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042568 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060585 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602093 19 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000388 -0.010795 0.000260 0.000715 -0.000074 3 C -0.010795 -0.000388 0.000260 0.000715 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230650 -0.058175 0.004888 0.003982 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230649 -0.039178 -0.058175 0.004888 0.003982 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000523 -0.000038 0.000009 0.000000 13 C -0.004495 0.000320 -0.000449 0.000522 0.000065 14 H 0.013076 0.000124 -0.000291 -0.001803 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004495 -0.000449 0.000522 0.000065 17 H 0.000124 0.013076 -0.000291 -0.001803 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190567 -0.042486 0.255654 -0.050949 -0.035467 20 O -0.042486 8.190565 0.255653 -0.050949 -0.035467 21 C 0.255654 0.255653 4.669071 0.360618 0.366229 22 H -0.050949 -0.050949 0.360618 0.665553 -0.072751 23 H -0.035467 -0.035467 0.366229 -0.072751 0.618281 Mulliken charges: 1 1 C -0.110656 2 C -0.149471 3 C -0.149471 4 C -0.110655 5 H 0.115827 6 H 0.115827 7 C 0.074774 8 H 0.168166 9 C 0.074774 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285526 17 H 0.146537 18 H 0.146380 19 O -0.473954 20 O -0.473954 21 C 0.199142 22 H 0.140551 23 H 0.150540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005171 2 C -0.026665 3 C -0.026665 4 C 0.005171 7 C 0.242940 9 C 0.242939 13 C 0.007392 16 C 0.007391 19 O -0.473954 20 O -0.473954 21 C 0.490233 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5902 XYY= -4.5856 XXY= -0.0001 XXZ= 2.3251 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3471 YYYY= -454.0211 ZZZZ= -400.8192 XXXY= -0.0002 XXXZ= 25.2452 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -1.4213 ZZZY= 0.0002 XXYY= -270.3075 XXZZ= -230.4600 YYZZ= -137.0181 XXYZ= -0.0002 YYXZ= 2.4754 ZZXY= 0.0000 N-N= 6.505320708090D+02 E-N=-2.466032615645D+03 KE= 4.958567088678D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614529 1.756497 20 O -0.603990 1.457235 21 O -0.584677 1.408521 22 O -0.532374 1.336071 23 O -0.511539 1.178826 24 O -0.494178 0.996042 25 O -0.470197 1.352489 26 O -0.446710 1.573926 27 O -0.443555 1.142915 28 O -0.441041 1.573858 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719091 32 O -0.384148 1.292331 33 O -0.373290 1.575261 34 O -0.355256 2.366376 35 O -0.348820 1.413681 36 O -0.328582 1.797044 37 O -0.319427 1.470109 38 O -0.317080 1.391307 39 O -0.286260 1.368458 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673711 44 V 0.083783 0.940066 45 V 0.112324 0.984489 46 V 0.119133 1.770304 47 V 0.122464 1.842747 48 V 0.123157 0.999982 49 V 0.135170 1.073462 50 V 0.144242 1.535468 51 V 0.145255 1.041194 52 V 0.163943 1.653338 53 V 0.171441 1.388378 54 V 0.177644 1.367819 55 V 0.192703 1.270994 56 V 0.197770 2.353407 57 V 0.203000 1.219641 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929566 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522555 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950963 79 V 0.618227 1.942484 80 V 0.636308 2.358937 81 V 0.663089 2.521658 82 V 0.678632 2.532018 83 V 0.712834 2.399483 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775360 2.174653 88 V 0.795744 2.393634 89 V 0.798767 2.614799 90 V 0.810710 2.533001 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597050 96 V 0.884446 2.489185 97 V 0.885197 2.711071 98 V 0.887091 2.868282 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256288 105 V 1.014396 2.336379 106 V 1.022946 2.836179 107 V 1.027243 2.464844 108 V 1.092079 3.076150 109 V 1.099199 2.654379 110 V 1.114141 2.823469 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427028 2.655152 121 V 1.432158 2.569738 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847268 130 V 1.723416 2.956517 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419402 140 V 1.976520 3.549613 141 V 1.978375 3.699057 142 V 1.981002 3.551987 143 V 2.000532 3.502380 144 V 2.019361 3.666525 145 V 2.041611 3.521274 146 V 2.088899 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680413 155 V 2.309602 3.817282 156 V 2.318552 3.601925 157 V 2.371156 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854212 162 V 2.484073 3.927499 163 V 2.522238 3.909227 164 V 2.545375 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262189 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765906 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268091 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367747 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567088678D+02 1\1\GINC-CX1-102-17-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\02-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C, -2.6836899298,0.7827315045,0.0000255905\C,-1.7681787954,0.1217996226,0 .8048034463\C,-1.7679686623,2.8508522797,0.8055261405\C,-2.683583381,2 .1904880353,0.0003992206\H,-3.2233286578,0.2424713665,-0.7754125794\H, -3.2231399142,2.7312416527,-0.7747519997\C,0.1844489733,0.7918573715,- 0.2442105944\H,-0.0678981005,0.1420867985,-1.0655684938\C,0.184544422, 2.1810786679,-0.2438391729\H,-0.0677056084,2.8313202959,-1.0648542456\ H,-1.6624780294,3.9310356406,0.7152515947\H,-1.6628488015,-0.958351058 9,0.7139523292\C,-1.3663522013,2.2650317196,2.1438503748\H,-0.39294152 25,2.669339739,2.4425662455\H,-2.0815768636,2.6277039664,2.8951667713\ C,-1.3664652425,0.7068494571,2.1434355678\H,-0.3931102862,0.3022409224 ,2.4419260309\H,-2.0817344189,0.3438807325,2.8945665563\O,1.2419657145 ,2.6341081174,0.5415273533\O,1.2418052413,0.3382612915,0.5409147852\C, 1.8300347578,1.4859826313,1.1456796763\H,1.6257212413,1.4857084171,2.2 251826527\H,2.913463225,1.4859543987,0.9674237499\\Version=ES64L-G09Re vD.01\State=1-A\HF=-500.488669\RMSD=5.967e-09\RMSF=2.086e-07\Dipole=0. 1144757,0.0000186,-0.0984582\Quadrupole=-1.1821717,-1.3269615,2.509133 3,-0.0005128,1.9274649,-0.0011594\PG=C01 [X(C9H12O2)]\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 36 minutes 47.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 23:04:32 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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,-2.6836899298,0.7827315045,0.0000255905 C,0,-1.7681787954,0.1217996226,0.8048034463 C,0,-1.7679686623,2.8508522797,0.8055261405 C,0,-2.683583381,2.1904880353,0.0003992206 H,0,-3.2233286578,0.2424713665,-0.7754125794 H,0,-3.2231399142,2.7312416527,-0.7747519997 C,0,0.1844489733,0.7918573715,-0.2442105944 H,0,-0.0678981005,0.1420867985,-1.0655684938 C,0,0.184544422,2.1810786679,-0.2438391729 H,0,-0.0677056084,2.8313202959,-1.0648542456 H,0,-1.6624780294,3.9310356406,0.7152515947 H,0,-1.6628488015,-0.9583510589,0.7139523292 C,0,-1.3663522013,2.2650317196,2.1438503748 H,0,-0.3929415225,2.669339739,2.4425662455 H,0,-2.0815768636,2.6277039664,2.8951667713 C,0,-1.3664652425,0.7068494571,2.1434355678 H,0,-0.3931102862,0.3022409224,2.4419260309 H,0,-2.0817344189,0.3438807325,2.8945665563 O,0,1.2419657145,2.6341081174,0.5415273533 O,0,1.2418052413,0.3382612915,0.5409147852 C,0,1.8300347578,1.4859826313,1.1456796763 H,0,1.6257212413,1.4857084171,2.2251826527 H,0,2.913463225,1.4859543987,0.9674237499 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3156 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3866 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.3156 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0773 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0773 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0989 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5582 calculate D2E/DX2 analytically ! ! R20 R(14,22) 2.3502 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(17,22) 2.3502 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4244 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.454 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2857 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7788 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9689 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2219 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2511 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6511 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7232 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5335 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9693 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2218 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2509 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6509 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.7238 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5334 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4539 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7788 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2858 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4723 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.816 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8895 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1127 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2777 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9926 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8164 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4726 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.8894 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1125 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9925 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2775 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.492 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6855 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7304 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6691 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6653 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(13,14,22) 123.5113 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7304 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.492 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.6856 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 111.6653 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.2791 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.669 calculate D2E/DX2 analytically ! ! A44 A(16,17,22) 123.5113 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 106.8819 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 106.8819 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.3905 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8868 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.8867 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.7874 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! A53 A(14,22,17) 60.4775 calculate D2E/DX2 analytically ! ! A54 A(14,22,21) 104.5067 calculate D2E/DX2 analytically ! ! A55 A(17,22,21) 104.5065 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.2501 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.675 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4302 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8367 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5882 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.483 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1592 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.159 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9759 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5231 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0791 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.906 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.405 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.039 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5995 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9014 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6545 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6128 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.5649 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.0053 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.0263 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9259 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3556 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5751 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.623 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8068 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2504 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8362 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6752 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.5886 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4308 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4826 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5234 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9757 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0794 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4053 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9062 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0387 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9012 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5997 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6548 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5658 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0044 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.6137 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9261 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3559 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.0261 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6228 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.807 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.575 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0001 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1722 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1507 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1717 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0006 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6777 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1505 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6772 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4352 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.458 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6679 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4353 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6681 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4575 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,22) -101.4841 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,22) 142.795 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,22) 24.0828 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0005 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.7578 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -119.7019 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.7589 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0006 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5397 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 119.7008 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.5409 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0006 calculate D2E/DX2 analytically ! ! D80 D(13,14,22,17) -26.037 calculate D2E/DX2 analytically ! ! D81 D(13,14,22,21) 72.6375 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,22) 101.4851 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,22) -24.0818 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,22) -142.794 calculate D2E/DX2 analytically ! ! D85 D(16,17,22,14) 26.0366 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,21) -72.6383 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 9.0751 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) -110.4204 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) 128.3951 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -9.075 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) 110.4205 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) -128.395 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,14) 27.6347 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,17) 90.3245 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,14) -90.3245 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,17) -27.6348 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,14) 148.6551 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,17) -148.6551 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 -2.683690 0.782732 0.000026 2 6 0 -1.768179 0.121800 0.804803 3 6 0 -1.767969 2.850852 0.805526 4 6 0 -2.683583 2.190488 0.000399 5 1 0 -3.223329 0.242471 -0.775413 6 1 0 -3.223140 2.731242 -0.774752 7 6 0 0.184449 0.791857 -0.244211 8 1 0 -0.067898 0.142087 -1.065568 9 6 0 0.184544 2.181079 -0.243839 10 1 0 -0.067706 2.831320 -1.064854 11 1 0 -1.662478 3.931036 0.715252 12 1 0 -1.662849 -0.958351 0.713952 13 6 0 -1.366352 2.265032 2.143850 14 1 0 -0.392942 2.669340 2.442566 15 1 0 -2.081577 2.627704 2.895167 16 6 0 -1.366465 0.706849 2.143436 17 1 0 -0.393110 0.302241 2.441926 18 1 0 -2.081734 0.343881 2.894567 19 8 0 1.241966 2.634108 0.541527 20 8 0 1.241805 0.338261 0.540915 21 6 0 1.830035 1.485983 1.145680 22 1 0 1.625721 1.485708 2.225183 23 1 0 2.913463 1.485954 0.967424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386600 0.000000 3 C 2.400937 2.729053 0.000000 4 C 1.407757 2.400938 1.386600 0.000000 5 H 1.088299 2.151536 3.379510 2.165174 0.000000 6 H 2.165174 3.379511 2.151536 1.088299 2.488770 7 C 2.878534 2.315634 3.025449 3.200252 3.492413 8 H 2.896253 2.527777 3.705219 3.489132 3.170333 9 C 3.200252 3.025460 2.315615 2.878524 3.956560 10 H 3.489134 3.705230 2.527766 2.896247 4.091928 11 H 3.386184 3.811754 1.089070 2.140835 4.273622 12 H 2.140835 1.089070 3.811754 3.386184 2.468862 13 C 2.920373 2.558897 1.515122 2.516950 4.007644 14 H 3.843543 3.326185 2.145588 3.382384 4.925055 15 H 3.485442 3.278322 2.124793 2.988854 4.523946 16 C 2.516952 1.515121 2.558897 2.920375 3.490453 17 H 3.382381 2.145587 3.326178 3.843540 4.285438 18 H 2.988864 2.124793 3.278330 3.485453 3.844772 19 O 4.373968 3.929628 3.029254 3.987424 5.233843 20 O 3.987434 3.029273 3.929615 4.373966 4.656105 21 C 4.709649 3.863202 3.863185 4.709644 5.547378 22 H 4.900666 3.923810 3.923796 4.900661 5.836308 23 H 5.723505 4.879051 4.879033 5.723498 6.499534 6 7 8 9 10 6 H 0.000000 7 C 3.956558 0.000000 8 H 4.091925 1.077270 0.000000 9 C 3.492400 1.389221 2.212793 0.000000 10 H 3.170322 2.212792 2.689234 1.077270 0.000000 11 H 2.468862 3.766450 4.479971 2.719135 2.630865 12 H 4.273622 2.719157 2.630879 3.766463 4.479983 13 C 3.490452 3.205942 4.061188 2.848401 3.507556 14 H 4.285439 3.328226 4.335859 2.790818 3.526190 15 H 3.844761 4.284962 5.091230 3.897196 4.447348 16 C 4.007646 2.848406 3.507555 3.205942 4.061192 17 H 4.925051 2.790812 3.526178 3.328220 4.335855 18 H 4.523958 3.897203 4.447351 4.284963 5.091236 19 O 4.656092 2.264865 3.241708 1.392902 2.081969 20 O 5.233839 1.392901 2.081969 2.264865 3.241706 21 C 5.547369 2.263086 3.209022 2.263086 3.209020 22 H 5.836302 2.942210 3.937348 2.942210 3.937348 23 H 6.499524 3.065509 3.850656 3.065510 3.850653 11 12 13 14 15 11 H 0.000000 12 H 4.889387 0.000000 13 C 2.214532 3.538745 0.000000 14 H 2.487411 4.214370 1.095548 0.000000 15 H 2.574169 4.218154 1.098888 1.748734 0.000000 16 C 3.538744 2.214533 1.558182 2.211017 2.183155 17 H 4.214362 2.487413 2.211017 2.367099 2.909317 18 H 4.218160 2.574170 2.183155 2.909310 2.283823 19 O 3.185592 4.623142 3.083339 2.507611 4.072542 20 O 4.623125 3.185618 3.617227 3.423829 4.672143 21 C 4.284997 4.285019 3.438045 2.832644 4.434517 22 H 4.367124 4.367143 3.092970 2.350157 3.936635 23 H 5.194348 5.194373 4.506413 3.809036 5.474506 16 17 18 19 20 16 C 0.000000 17 H 1.095548 0.000000 18 H 1.098888 1.748733 0.000000 19 O 3.617229 3.423827 4.672143 0.000000 20 O 3.083343 2.507606 4.072545 2.295847 0.000000 21 C 3.438049 2.832644 4.434517 1.424436 1.424436 22 H 3.092973 2.350160 3.936632 2.073833 2.073833 23 H 4.506417 3.809037 5.474506 2.072088 2.072088 21 22 23 21 C 0.000000 22 H 1.098668 0.000000 23 H 1.097995 1.800066 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 -2.109614 -0.703866 -0.726717 2 6 0 -1.194051 -1.364527 0.078226 3 6 0 -1.194030 1.364526 0.078243 4 6 0 -2.109605 0.703890 -0.726707 5 1 0 -2.649220 -1.244365 -1.502011 6 1 0 -2.649204 1.244406 -1.501994 7 6 0 0.758523 -0.694605 -0.970976 8 1 0 0.506215 -1.344605 -1.792164 9 6 0 0.758522 0.694617 -0.970963 10 1 0 0.506221 1.344629 -1.792145 11 1 0 -1.088615 2.444693 -0.012312 12 1 0 -1.088647 -2.444694 -0.012347 13 6 0 -0.792364 0.779079 1.416716 14 1 0 0.181021 1.183532 1.715320 15 1 0 -1.507608 1.141896 2.167943 16 6 0 -0.792368 -0.779103 1.416704 17 1 0 0.181017 -1.183567 1.715292 18 1 0 -1.507607 -1.141927 2.167934 19 8 0 1.815917 1.147923 -0.185722 20 8 0 1.815916 -1.147924 -0.185740 21 6 0 2.404070 -0.000006 0.418723 22 1 0 2.199765 -0.000015 1.498228 23 1 0 3.487498 -0.000005 0.240460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100393 1.0127349 0.9486815 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -3.986592127135 -1.330114903877 -1.373295205626 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -3.986592127135 -1.330114903877 -1.373295205626 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -3.986592127135 -1.330114903877 -1.373295205626 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.986592127135 -1.330114903877 -1.373295205626 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.256429261006 -2.578581784627 0.147825054087 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.256429261006 -2.578581784627 0.147825054087 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.256429261006 -2.578581784627 0.147825054087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.256429261006 -2.578581784627 0.147825054087 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.256390213931 2.578580535207 0.147857347719 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.256390213931 2.578580535207 0.147857347719 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.256390213931 2.578580535207 0.147857347719 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.256390213931 2.578580535207 0.147857347719 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.986575474314 1.330159502303 -1.373276969390 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.986575474314 1.330159502303 -1.373276969390 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.986575474314 1.330159502303 -1.373276969390 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.986575474314 1.330159502303 -1.373276969390 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -5.006301092258 -2.351508243098 -2.838389676386 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -5.006301092258 -2.351508243098 -2.838389676386 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -5.006270940892 2.351586184431 -2.838357361651 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -5.006270940892 2.351586184431 -2.838357361651 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.433400410694 -1.312612552323 -1.834877877577 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 1.433400410694 -1.312612552323 -1.834877877577 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 1.433400410694 -1.312612552323 -1.834877877577 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.433400410694 -1.312612552323 -1.834877877577 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.956607740444 -2.540935359182 -3.386698431370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.956607740444 -2.540935359182 -3.386698431370 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.433398519129 1.312635335760 -1.834854758585 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 1.433398519129 1.312635335760 -1.834854758585 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 1.433398519129 1.312635335760 -1.834854758585 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.433398519129 1.312635335760 -1.834854758585 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.956618675020 2.540979650512 -3.386662642980 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.956618675020 2.540979650512 -3.386662642980 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -2.057184746660 4.619800920165 -0.023266009989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -2.057184746660 4.619800920165 -0.023266009989 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -2.057243925298 -4.619801252060 -0.023332337726 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -2.057243925298 -4.619801252060 -0.023332337726 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -1.497350207959 1.472246742731 2.677204348186 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -1.497350207959 1.472246742731 2.677204348186 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -1.497350207959 1.472246742731 2.677204348186 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -1.497350207959 1.472246742731 2.677204348186 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.342080362742 2.236551806173 3.241484830525 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.342080362742 2.236551806173 3.241484830525 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -2.848966403846 2.157871193524 4.096818987208 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -2.848966403846 2.157871193524 4.096818987208 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.497359393998 -1.472291110398 2.677181796092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -1.497359393998 -1.472291110398 2.677181796092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -1.497359393998 -1.472291110398 2.677181796092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.497359393998 -1.472291110398 2.677181796092 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 0.342072004741 -2.236616861342 3.241431552122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 0.342072004741 -2.236616861342 3.241431552122 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -2.848964506555 -2.157929413845 4.096800608926 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -2.848964506555 -2.157929413845 4.096800608926 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431586303691 2.169259352414 -0.350962784960 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431586303691 2.169259352414 -0.350962784960 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431586303691 2.169259352414 -0.350962784960 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431586303691 2.169259352414 -0.350962784960 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431584264539 -2.169262556358 -0.350998632546 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431584264539 -2.169262556358 -0.350998632546 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431584264539 -2.169262556358 -0.350998632546 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431584264539 -2.169262556358 -0.350998632546 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543034513423 -0.000010965437 0.791272636085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543034513423 -0.000010965437 0.791272636085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543034513423 -0.000010965437 0.791272636085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543034513423 -0.000010965437 0.791272636085 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.156952498497 -0.000028521519 2.831240445764 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.156952498497 -0.000028521519 2.831240445764 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590415198814 -0.000009268238 0.454403149667 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590415198814 -0.000009268238 0.454403149667 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5320708090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668996 A.U. after 1 cycles NFock= 1 Conv=0.57D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.83D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.91D-13 9.70D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.64D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18020 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82909 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51154 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44671 -0.44356 -0.44104 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37329 -0.35526 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31943 -0.31708 -0.28626 -0.19801 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08378 0.11232 0.11913 Alpha virt. eigenvalues -- 0.12246 0.12316 0.13517 0.14424 0.14525 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17764 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23611 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37013 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52316 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56891 0.57934 Alpha virt. eigenvalues -- 0.60743 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79574 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84210 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93716 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00793 1.01440 1.02295 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15187 1.18946 1.20406 1.25129 1.26438 Alpha virt. eigenvalues -- 1.36726 1.37046 1.39832 1.42703 1.43216 Alpha virt. eigenvalues -- 1.43859 1.47573 1.49204 1.52643 1.58531 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86000 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97652 1.97837 Alpha virt. eigenvalues -- 1.98100 2.00053 2.01936 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16018 2.23013 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27992 2.29193 2.30960 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40151 2.43435 2.44808 2.45144 Alpha virt. eigenvalues -- 2.48407 2.52224 2.54538 2.59889 2.62741 Alpha virt. eigenvalues -- 2.64518 2.67568 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76591 2.80389 2.86686 2.87995 2.94456 Alpha virt. eigenvalues -- 3.10576 3.13119 4.00621 4.10575 4.12767 Alpha virt. eigenvalues -- 4.25203 4.26809 4.36206 4.37018 4.44858 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17683 -10.29230 -10.23860 -10.23802 1 1 C 1S 0.00002 0.00001 -0.00002 -0.00008 -0.00004 2 2S 0.00010 0.00006 -0.00007 -0.00010 -0.00006 3 2PX 0.00001 0.00000 -0.00002 -0.00007 -0.00005 4 2PY -0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S -0.00107 -0.00047 0.00019 0.00041 -0.00110 7 3PX -0.00043 -0.00017 0.00024 -0.00002 -0.00054 8 3PY -0.00024 0.00011 0.00025 -0.00017 -0.00035 9 3PZ -0.00028 -0.00005 0.00019 -0.00007 -0.00056 10 4XX 0.00001 0.00000 -0.00001 -0.00006 -0.00003 11 4YY 0.00002 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00003 0.00003 -0.00003 -0.00007 -0.00004 13 4XY 0.00000 0.00001 0.00001 -0.00002 -0.00001 14 4XZ -0.00002 -0.00002 0.00002 0.00000 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00006 16 2 C 1S -0.00002 -0.00001 0.00004 -0.00011 -0.00022 17 2S -0.00013 -0.00008 0.00012 -0.00041 -0.00085 18 2PX 0.00000 0.00002 0.00003 -0.00010 -0.00008 19 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 20 2PZ 0.00000 0.00001 0.00003 -0.00003 -0.00010 21 3S 0.00106 0.00044 -0.00079 0.00148 0.00369 22 3PX 0.00001 -0.00013 -0.00019 0.00090 0.00076 23 3PY 0.00047 0.00013 -0.00067 0.00037 0.00137 24 3PZ 0.00001 -0.00024 -0.00037 0.00000 -0.00002 25 4XX 0.00002 0.00002 0.00004 -0.00005 -0.00013 26 4YY -0.00001 -0.00001 0.00004 -0.00020 -0.00028 27 4ZZ -0.00002 0.00000 0.00003 -0.00013 -0.00020 28 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 29 4XZ 0.00002 0.00000 -0.00003 -0.00009 -0.00012 30 4YZ 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 31 3 C 1S 0.00002 -0.00001 0.00004 -0.00011 0.00022 32 2S 0.00013 -0.00008 0.00012 -0.00041 0.00085 33 2PX 0.00000 0.00002 0.00003 -0.00010 0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00000 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00104 0.00050 -0.00079 0.00148 -0.00369 37 3PX -0.00002 -0.00013 -0.00019 0.00090 -0.00076 38 3PY 0.00046 -0.00016 0.00067 -0.00037 0.00137 39 3PZ -0.00002 -0.00023 -0.00037 0.00000 0.00002 40 4XX -0.00002 0.00002 0.00004 -0.00005 0.00013 41 4YY 0.00001 -0.00001 0.00004 -0.00020 0.00028 42 4ZZ 0.00002 0.00000 0.00003 -0.00013 0.00020 43 4XY -0.00001 0.00001 0.00002 -0.00007 0.00010 44 4XZ -0.00002 0.00000 -0.00003 -0.00009 0.00012 45 4YZ 0.00001 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S -0.00002 0.00001 -0.00002 -0.00008 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0.55960 164 3PZ 0.56878 165 4XX 0.00128 166 4YY -0.00122 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00696 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73003 174 2PY 0.53059 175 2PZ 0.72491 176 3S 0.45533 177 3PX 0.24767 178 3PY 0.09849 179 3PZ 0.23699 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31784 188 23 H 1S 0.54013 189 2S 0.30933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906233 0.553425 -0.043945 0.509922 0.367131 -0.051751 2 C 0.553425 4.999266 -0.022711 -0.043946 -0.052127 0.006077 3 C -0.043945 -0.022711 4.999269 0.553422 0.006077 -0.052127 4 C 0.509922 -0.043946 0.553422 4.906238 -0.051751 0.367131 5 H 0.367131 -0.052127 0.006077 -0.051751 0.624219 -0.007408 6 H -0.051751 0.006077 -0.052127 0.367131 -0.007408 0.624219 7 C -0.016894 0.109651 -0.006324 -0.022836 0.000631 -0.000074 8 H -0.004215 -0.018626 0.001041 0.002106 0.000298 0.000020 9 C -0.022835 -0.006324 0.109653 -0.016895 -0.000074 0.000631 10 H 0.002106 0.001041 -0.018627 -0.004215 0.000020 0.000298 11 H 0.007379 0.000137 0.361913 -0.042416 -0.000145 -0.007995 12 H -0.042416 0.361914 0.000137 0.007379 -0.007995 -0.000145 13 C -0.031231 -0.033023 0.374477 -0.023518 -0.000156 0.005698 14 H 0.001074 0.001389 -0.033816 0.003493 0.000017 -0.000199 15 H 0.001688 0.002384 -0.039434 -0.005863 -0.000001 -0.000050 16 C -0.023518 0.374477 -0.033023 -0.031231 0.005698 -0.000156 17 H 0.003493 -0.033816 0.001389 0.001074 -0.000199 0.000017 18 H -0.005863 -0.039434 0.002384 0.001688 -0.000050 -0.000001 19 O 0.000474 -0.000388 -0.010795 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010795 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000260 -0.000126 0.000000 0.000000 22 H -0.000062 0.000715 0.000715 -0.000062 0.000000 0.000000 23 H 0.000006 -0.000074 -0.000074 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.016894 -0.004215 -0.022835 0.002106 0.007379 -0.042416 2 C 0.109651 -0.018626 -0.006324 0.001041 0.000137 0.361914 3 C -0.006324 0.001041 0.109653 -0.018627 0.361913 0.000137 4 C -0.022836 0.002106 -0.016895 -0.004215 -0.042416 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007995 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923710 0.381033 0.490227 -0.042177 0.001100 -0.008903 8 H 0.381033 0.540692 -0.042177 -0.000192 -0.000034 -0.000380 9 C 0.490227 -0.042177 4.923713 0.381033 -0.008903 0.001099 10 H -0.042177 -0.000192 0.381033 0.540693 -0.000380 -0.000034 11 H 0.001100 -0.000034 -0.008903 -0.000380 0.613632 -0.000004 12 H -0.008903 -0.000380 0.001099 -0.000034 -0.000004 0.613632 13 C -0.014420 0.000286 -0.004121 0.000461 -0.051199 0.005215 14 H 0.000553 -0.000050 -0.010505 0.000522 -0.000666 -0.000156 15 H 0.000341 0.000003 0.002064 -0.000059 -0.000656 -0.000112 16 C -0.004120 0.000461 -0.014419 0.000286 0.005215 -0.051199 17 H -0.010505 0.000522 0.000553 -0.000050 -0.000156 -0.000666 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000656 19 O -0.039178 0.002500 0.230649 -0.036732 0.000524 -0.000011 20 O 0.230650 -0.036732 -0.039178 0.002500 -0.000011 0.000523 21 C -0.058175 0.005649 -0.058175 0.005649 -0.000038 -0.000038 22 H 0.004888 -0.000394 0.004888 -0.000394 0.000009 0.000009 23 H 0.003982 0.000081 0.003982 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.031231 0.001074 0.001688 -0.023518 0.003493 -0.005863 2 C -0.033023 0.001389 0.002384 0.374477 -0.033816 -0.039434 3 C 0.374477 -0.033816 -0.039434 -0.033023 0.001389 0.002384 4 C -0.023518 0.003493 -0.005863 -0.031231 0.001074 0.001688 5 H -0.000156 0.000017 -0.000001 0.005698 -0.000199 -0.000050 6 H 0.005698 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014420 0.000553 0.000341 -0.004120 -0.010505 0.002064 8 H 0.000286 -0.000050 0.000003 0.000461 0.000522 -0.000059 9 C -0.004121 -0.010505 0.002064 -0.014419 0.000553 0.000341 10 H 0.000461 0.000522 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051199 -0.000666 -0.000656 0.005215 -0.000156 -0.000112 12 H 0.005215 -0.000156 -0.000112 -0.051199 -0.000666 -0.000656 13 C 5.060585 0.352747 0.375819 0.333676 -0.027675 -0.034061 14 H 0.352747 0.605948 -0.042568 -0.027675 -0.012412 0.004405 15 H 0.375819 -0.042568 0.602092 -0.034061 0.004405 -0.012446 16 C 0.333676 -0.027675 -0.034061 5.060585 0.352747 0.375819 17 H -0.027675 -0.012412 0.004405 0.352747 0.605948 -0.042569 18 H -0.034061 0.004405 -0.012446 0.375819 -0.042569 0.602093 19 O -0.004495 0.013076 0.000029 0.000320 0.000124 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004495 0.013076 0.000029 21 C -0.000449 -0.000291 -0.000014 -0.000449 -0.000291 -0.000014 22 H 0.000522 -0.001803 0.000088 0.000522 -0.001803 0.000088 23 H 0.000065 0.000259 -0.000002 0.000065 0.000259 -0.000002 19 20 21 22 23 1 C 0.000474 0.000580 -0.000126 -0.000062 0.000006 2 C -0.000388 -0.010795 0.000260 0.000715 -0.000074 3 C -0.010795 -0.000388 0.000260 0.000715 -0.000074 4 C 0.000580 0.000474 -0.000126 -0.000062 0.000006 5 H 0.000001 -0.000014 0.000000 0.000000 0.000000 6 H -0.000014 0.000001 0.000000 0.000000 0.000000 7 C -0.039178 0.230650 -0.058175 0.004888 0.003982 8 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 9 C 0.230649 -0.039178 -0.058175 0.004888 0.003982 10 H -0.036732 0.002500 0.005649 -0.000394 0.000081 11 H 0.000524 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000523 -0.000038 0.000009 0.000000 13 C -0.004495 0.000320 -0.000449 0.000522 0.000065 14 H 0.013076 0.000124 -0.000291 -0.001803 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000320 -0.004495 -0.000449 0.000522 0.000065 17 H 0.000124 0.013076 -0.000291 -0.001803 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190567 -0.042486 0.255654 -0.050949 -0.035467 20 O -0.042486 8.190565 0.255654 -0.050949 -0.035467 21 C 0.255654 0.255654 4.669071 0.360618 0.366229 22 H -0.050949 -0.050949 0.360618 0.665553 -0.072751 23 H -0.035467 -0.035467 0.366229 -0.072751 0.618281 Mulliken charges: 1 1 C -0.110655 2 C -0.149471 3 C -0.149472 4 C -0.110655 5 H 0.115826 6 H 0.115826 7 C 0.074775 8 H 0.168166 9 C 0.074772 10 H 0.168166 11 H 0.122806 12 H 0.122806 13 C -0.285525 14 H 0.146537 15 H 0.146380 16 C -0.285525 17 H 0.146537 18 H 0.146380 19 O -0.473955 20 O -0.473954 21 C 0.199142 22 H 0.140551 23 H 0.150540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005172 2 C -0.026665 3 C -0.026665 4 C 0.005172 7 C 0.242940 9 C 0.242938 13 C 0.007392 16 C 0.007391 19 O -0.473955 20 O -0.473954 21 C 0.490233 APT charges: 1 1 C -0.099187 2 C 0.123515 3 C 0.123519 4 C -0.099195 5 H 0.001912 6 H 0.001912 7 C 0.345740 8 H 0.008173 9 C 0.345735 10 H 0.008173 11 H -0.027089 12 H -0.027089 13 C 0.068947 14 H -0.021302 15 H -0.041897 16 C 0.068948 17 H -0.021302 18 H -0.041897 19 O -0.678502 20 O -0.678507 21 C 0.788411 22 H -0.070691 23 H -0.078326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097275 2 C 0.096425 3 C 0.096430 4 C -0.097283 7 C 0.353913 9 C 0.353907 13 C 0.005749 16 C 0.005749 19 O -0.678502 20 O -0.678507 21 C 0.639395 Electronic spatial extent (au): = 1462.8819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2910 Y= 0.0000 Z= -0.2503 Tot= 0.3838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0626 YY= -66.2574 ZZ= -61.0977 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5900 YY= -1.7848 ZZ= 3.3748 XY= 0.0000 XZ= 2.5925 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3329 YYY= 0.0001 ZZZ= -4.5902 XYY= -4.5856 XXY= -0.0001 XXZ= 2.3251 XZZ= 4.2921 YZZ= 0.0000 YYZ= -4.6299 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3470 YYYY= -454.0211 ZZZZ= -400.8192 XXXY= -0.0002 XXXZ= 25.2452 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -1.4213 ZZZY= 0.0002 XXYY= -270.3075 XXZZ= -230.4600 YYZZ= -137.0181 XXYZ= -0.0002 YYXZ= 2.4754 ZZXY= 0.0000 N-N= 6.505320708090D+02 E-N=-2.466032614782D+03 KE= 4.958567079785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176835 29.026208 2 O -19.176831 29.026295 3 O -10.292295 15.888379 4 O -10.238598 15.880970 5 O -10.238016 15.892084 6 O -10.186436 15.890011 7 O -10.186415 15.884503 8 O -10.180373 15.882765 9 O -10.180196 15.889178 10 O -10.169364 15.876087 11 O -10.168862 15.885790 12 O -1.107167 2.296507 13 O -1.013193 2.785727 14 O -0.829085 1.400528 15 O -0.765908 1.721679 16 O -0.733697 1.473754 17 O -0.728679 1.513931 18 O -0.643757 1.895236 19 O -0.614529 1.756497 20 O -0.603990 1.457234 21 O -0.584677 1.408520 22 O -0.532374 1.336071 23 O -0.511539 1.178827 24 O -0.494178 0.996041 25 O -0.470197 1.352489 26 O -0.446710 1.573926 27 O -0.443555 1.142919 28 O -0.441041 1.573854 29 O -0.405580 1.357448 30 O -0.397904 1.212966 31 O -0.389635 1.719094 32 O -0.384148 1.292327 33 O -0.373290 1.575262 34 O -0.355256 2.366376 35 O -0.348820 1.413682 36 O -0.328582 1.797044 37 O -0.319427 1.470107 38 O -0.317080 1.391307 39 O -0.286260 1.368458 40 O -0.198006 1.279525 41 O -0.185597 1.798748 42 V -0.006986 1.479521 43 V 0.010188 1.673712 44 V 0.083783 0.940066 45 V 0.112324 0.984490 46 V 0.119133 1.770305 47 V 0.122464 1.842746 48 V 0.123157 0.999982 49 V 0.135170 1.073462 50 V 0.144242 1.535469 51 V 0.145255 1.041194 52 V 0.163943 1.653336 53 V 0.171441 1.388379 54 V 0.177644 1.367819 55 V 0.192703 1.270995 56 V 0.197770 2.353406 57 V 0.203000 1.219640 58 V 0.228884 1.314356 59 V 0.236115 1.143568 60 V 0.242720 1.412635 61 V 0.249113 1.439826 62 V 0.304388 1.683484 63 V 0.313625 1.479583 64 V 0.326616 1.752354 65 V 0.370131 2.525593 66 V 0.432156 1.929565 67 V 0.473980 1.814291 68 V 0.477970 1.842649 69 V 0.491403 1.616027 70 V 0.508304 2.036349 71 V 0.523165 2.095556 72 V 0.546530 2.522555 73 V 0.547872 1.755727 74 V 0.548666 2.108132 75 V 0.568906 2.371560 76 V 0.579343 2.171883 77 V 0.607431 2.323811 78 V 0.613353 1.950964 79 V 0.618227 1.942484 80 V 0.636308 2.358937 81 V 0.663089 2.521659 82 V 0.678632 2.532018 83 V 0.712834 2.399482 84 V 0.722925 2.418522 85 V 0.740944 2.512572 86 V 0.751902 2.579590 87 V 0.775360 2.174653 88 V 0.795744 2.393635 89 V 0.798767 2.614799 90 V 0.810710 2.533001 91 V 0.828471 2.500804 92 V 0.842100 2.285843 93 V 0.854432 2.766066 94 V 0.864509 2.706380 95 V 0.880603 2.597049 96 V 0.884446 2.489186 97 V 0.885197 2.711070 98 V 0.887091 2.868284 99 V 0.898059 2.577242 100 V 0.913854 2.700571 101 V 0.937164 2.656117 102 V 0.940303 2.589414 103 V 0.951231 2.714860 104 V 1.007935 2.256289 105 V 1.014396 2.336380 106 V 1.022946 2.836179 107 V 1.027243 2.464843 108 V 1.092079 3.076150 109 V 1.099199 2.654380 110 V 1.114141 2.823468 111 V 1.149190 2.615966 112 V 1.151869 2.999838 113 V 1.189459 2.470838 114 V 1.204057 2.548185 115 V 1.251287 2.394799 116 V 1.264383 2.522627 117 V 1.367255 2.620161 118 V 1.370462 2.851690 119 V 1.398322 2.557515 120 V 1.427028 2.655152 121 V 1.432158 2.569739 122 V 1.438589 2.643850 123 V 1.475730 2.604522 124 V 1.492045 2.727364 125 V 1.526433 2.731813 126 V 1.585308 2.729136 127 V 1.639993 2.848138 128 V 1.661091 2.867842 129 V 1.720443 2.847267 130 V 1.723416 2.956517 131 V 1.758439 2.890013 132 V 1.770886 3.084055 133 V 1.794190 3.089673 134 V 1.859999 3.080320 135 V 1.877782 3.223031 136 V 1.885341 3.369074 137 V 1.908421 3.243962 138 V 1.935610 3.247703 139 V 1.958242 3.419402 140 V 1.976520 3.549614 141 V 1.978375 3.699060 142 V 1.981002 3.551983 143 V 2.000532 3.502379 144 V 2.019361 3.666525 145 V 2.041611 3.521274 146 V 2.088900 3.490903 147 V 2.120230 3.689765 148 V 2.140822 3.517947 149 V 2.160179 3.640524 150 V 2.230131 3.506010 151 V 2.254873 3.549660 152 V 2.262019 3.557626 153 V 2.279916 3.600181 154 V 2.291930 3.680414 155 V 2.309602 3.817281 156 V 2.318553 3.601925 157 V 2.371157 3.779128 158 V 2.401506 3.844964 159 V 2.434347 3.875043 160 V 2.448083 3.771374 161 V 2.451442 3.854213 162 V 2.484073 3.927499 163 V 2.522238 3.909227 164 V 2.545375 4.007345 165 V 2.598893 4.362531 166 V 2.627408 4.427880 167 V 2.645175 4.262190 168 V 2.675684 4.223220 169 V 2.692956 4.304449 170 V 2.694419 4.369068 171 V 2.736157 4.291618 172 V 2.765905 4.303007 173 V 2.803893 4.577668 174 V 2.866861 4.485884 175 V 2.879954 4.651919 176 V 2.944564 4.768120 177 V 3.105759 4.916567 178 V 3.131186 4.838698 179 V 4.006209 10.862414 180 V 4.105755 10.794553 181 V 4.127666 10.147715 182 V 4.252027 10.394615 183 V 4.268091 10.250264 184 V 4.362062 10.479326 185 V 4.370181 10.258821 186 V 4.448580 10.340599 187 V 4.489347 10.367748 188 V 4.649647 10.705353 189 V 4.874495 11.552514 Total kinetic energy from orbitals= 4.958567079784D+02 Exact polarizability: 121.186 0.000 96.577 6.402 0.000 86.091 Approx polarizability: 204.009 0.000 180.118 8.213 0.000 127.241 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 --- -528.8036 -6.5944 -0.0006 0.0007 0.0009 1.2082 Low frequencies --- 12.4986 98.5311 123.3516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5983438 5.1133656 9.0046175 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 -- -528.8036 98.5263 123.3481 Red. masses -- 6.9481 4.2689 2.4727 Frc consts -- 1.1447 0.0244 0.0222 IR Inten -- 0.4123 0.0098 10.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 3 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 4 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 5 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 6 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 7 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 8 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 9 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 10 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 11 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 12 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 14 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 15 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 16 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 17 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 18 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 19 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 20 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1510 173.0399 200.0736 Red. masses -- 4.5156 4.0353 1.8496 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0262 0.4414 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 3 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 4 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 5 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 6 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 7 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 8 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 9 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 10 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 11 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 12 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 13 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 14 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 15 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 16 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 17 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 18 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 19 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 20 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.16 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2558 278.3720 369.6587 Red. masses -- 6.9573 4.5427 3.0234 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3912 0.2550 0.6313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 3 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 4 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 5 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 6 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 7 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 8 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 9 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 10 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 11 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 12 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 13 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 14 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 15 1 -0.05 0.00 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 16 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 17 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 18 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 19 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 20 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 10 11 12 A A A Frequencies -- 507.8235 539.4738 592.9141 Red. masses -- 4.7173 4.0283 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5671 0.8382 0.0385 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.20 0.21 0.14 0.00 -0.04 0.06 0.16 2 6 -0.11 -0.05 0.02 0.02 0.03 0.14 0.10 0.03 0.01 3 6 0.11 -0.05 -0.02 -0.02 0.03 -0.14 -0.10 0.03 -0.01 4 6 -0.14 -0.04 0.20 -0.21 0.14 0.00 0.04 0.06 -0.16 5 1 0.31 0.03 -0.37 0.45 0.05 -0.11 -0.18 -0.04 0.33 6 1 -0.31 0.03 0.37 -0.45 0.05 0.11 0.18 -0.04 -0.33 7 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 8 1 0.13 -0.03 -0.12 -0.10 -0.05 0.11 0.24 0.04 -0.23 9 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 10 1 -0.13 -0.03 0.12 0.10 -0.05 -0.11 -0.24 0.04 0.23 11 1 -0.03 -0.03 -0.06 0.01 0.05 0.10 0.05 0.02 0.02 12 1 0.03 -0.03 0.06 -0.01 0.05 -0.10 -0.05 0.02 -0.02 13 6 0.02 0.11 0.05 -0.03 -0.15 -0.16 -0.01 -0.06 -0.04 14 1 -0.02 0.10 0.17 -0.08 -0.09 -0.12 0.05 -0.08 -0.25 15 1 -0.10 0.10 -0.06 -0.09 -0.09 -0.25 0.17 -0.03 0.11 16 6 -0.02 0.11 -0.05 0.03 -0.15 0.16 0.01 -0.06 0.04 17 1 0.02 0.10 -0.17 0.08 -0.09 0.12 -0.05 -0.08 0.25 18 1 0.10 0.10 0.06 0.09 -0.09 0.25 -0.17 -0.03 -0.11 19 8 0.06 -0.03 -0.06 -0.01 -0.01 0.01 0.05 -0.03 -0.06 20 8 -0.06 -0.03 0.06 0.01 -0.01 -0.01 -0.05 -0.03 0.06 21 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6407 707.3974 745.7503 Red. masses -- 5.4319 1.2350 5.6443 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8943 31.5990 1.8720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 2 6 -0.02 0.31 0.02 0.01 0.05 -0.01 0.01 0.01 -0.01 3 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 0.01 -0.01 -0.01 4 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 5 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 -0.27 -0.07 0.22 6 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.27 0.07 0.22 7 6 0.05 -0.02 -0.07 0.01 0.02 0.03 0.09 -0.02 0.09 8 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 -0.14 0.22 -0.04 9 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.09 10 1 0.20 0.00 -0.14 -0.26 0.06 0.19 -0.14 -0.22 -0.04 11 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.02 0.13 12 1 -0.04 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.02 0.13 13 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 14 1 0.09 0.04 -0.04 0.00 0.02 -0.02 -0.03 0.04 0.07 15 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 16 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 17 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 -0.03 -0.04 0.07 18 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 19 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.13 0.00 -0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 782.8989 811.9918 834.9236 Red. masses -- 1.2027 1.8122 1.4812 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7276 0.0034 19.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.10 0.04 -0.02 0.06 0.01 0.00 2 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 3 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 4 6 -0.03 0.00 0.03 -0.10 0.04 0.02 -0.06 0.01 0.00 5 1 0.22 0.09 -0.21 -0.15 0.00 0.17 -0.14 -0.04 0.18 6 1 0.22 -0.09 -0.21 0.15 0.00 -0.17 0.14 -0.04 -0.18 7 6 -0.01 -0.02 0.00 -0.08 -0.07 -0.02 0.08 0.06 0.05 8 1 0.37 0.21 -0.32 0.18 0.05 -0.21 -0.36 -0.21 0.42 9 6 -0.01 0.02 0.00 0.08 -0.07 0.02 -0.08 0.06 -0.05 10 1 0.36 -0.21 -0.32 -0.18 0.05 0.21 0.36 -0.21 -0.42 11 1 0.06 0.03 -0.08 0.47 -0.14 -0.25 0.17 -0.05 -0.10 12 1 0.06 -0.03 -0.08 -0.47 -0.14 0.25 -0.17 -0.05 0.10 13 6 -0.03 0.03 0.02 -0.03 0.02 0.03 -0.02 0.01 0.06 14 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.05 15 1 0.15 0.12 0.15 0.06 0.03 0.11 0.07 -0.02 0.15 16 6 -0.03 -0.03 0.02 0.03 0.02 -0.03 0.02 0.01 -0.06 17 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.05 18 1 0.15 -0.12 0.15 -0.06 0.03 -0.11 -0.07 -0.02 -0.15 19 8 0.01 0.03 0.00 0.04 0.05 0.03 0.00 -0.01 0.01 20 8 0.01 -0.03 0.00 -0.04 0.05 -0.03 0.00 -0.01 -0.01 21 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1730 855.6473 875.8202 Red. masses -- 2.2465 1.4309 3.2614 Frc consts -- 0.9343 0.6172 1.4739 IR Inten -- 0.0201 0.2012 20.3570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 3 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 5 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 6 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 7 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 8 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 9 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 10 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 11 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 12 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 13 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 14 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 15 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 16 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 17 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 18 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.8017 948.6682 961.8717 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6791 0.7056 IR Inten -- 0.6131 48.4337 1.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 -0.02 -0.01 0.04 0.03 -0.03 -0.04 2 6 -0.02 0.12 0.09 0.00 0.03 0.02 -0.05 -0.01 0.06 3 6 0.02 0.12 -0.09 0.00 0.03 -0.02 -0.05 0.01 0.06 4 6 -0.04 -0.04 -0.04 0.02 -0.01 -0.04 0.03 0.03 -0.04 5 1 0.22 -0.24 0.07 0.22 -0.03 -0.11 -0.24 -0.10 0.20 6 1 -0.22 -0.24 -0.07 -0.22 -0.03 0.11 -0.24 0.10 0.20 7 6 -0.03 0.00 -0.01 0.04 -0.01 0.03 0.00 0.03 0.03 8 1 0.01 0.10 -0.11 0.39 -0.20 0.06 0.12 0.20 -0.15 9 6 0.03 0.00 0.01 -0.04 -0.01 -0.03 0.00 -0.03 0.03 10 1 -0.01 0.10 0.11 -0.39 -0.20 -0.06 0.12 -0.20 -0.15 11 1 0.05 0.11 -0.25 0.06 0.02 -0.08 0.50 -0.07 -0.15 12 1 -0.05 0.11 0.25 -0.06 0.02 0.08 0.50 0.07 -0.15 13 6 0.05 -0.04 0.14 0.01 -0.01 0.04 0.00 -0.04 -0.02 14 1 0.09 -0.24 0.28 0.02 -0.06 0.06 -0.03 0.01 0.01 15 1 0.05 -0.20 0.21 0.00 -0.05 0.05 -0.02 -0.15 0.02 16 6 -0.05 -0.04 -0.14 -0.01 -0.01 -0.04 0.00 0.04 -0.02 17 1 -0.09 -0.24 -0.28 -0.02 -0.06 -0.06 -0.03 -0.01 0.01 18 1 -0.05 -0.20 -0.21 0.00 -0.05 -0.05 -0.02 0.15 0.02 19 8 -0.01 -0.04 -0.01 -0.03 0.16 -0.03 -0.01 -0.02 -0.01 20 8 0.01 -0.04 0.01 0.03 0.16 0.03 -0.01 0.02 -0.01 21 6 0.00 0.06 0.00 0.00 -0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 -0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4976 1007.0700 1012.0922 Red. masses -- 1.7862 5.4123 1.7600 Frc consts -- 0.9750 3.2341 1.0622 IR Inten -- 12.9605 19.6831 7.3880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.12 0.00 0.01 0.03 0.08 0.06 0.05 2 6 0.01 -0.10 -0.02 0.02 0.03 -0.04 -0.05 -0.09 0.04 3 6 -0.01 -0.10 0.02 0.02 -0.03 -0.04 0.05 -0.09 -0.04 4 6 0.03 0.04 -0.12 0.00 -0.01 0.03 -0.08 0.06 -0.05 5 1 0.51 0.13 -0.33 0.09 0.01 -0.04 -0.15 -0.02 0.27 6 1 -0.51 0.13 0.33 0.09 -0.01 -0.04 0.15 -0.02 -0.27 7 6 -0.01 0.01 0.01 0.21 0.06 0.18 -0.02 -0.02 0.01 8 1 -0.07 0.04 0.01 0.15 0.24 0.08 0.08 0.01 -0.05 9 6 0.01 0.01 -0.01 0.21 -0.06 0.18 0.02 -0.02 -0.01 10 1 0.07 0.04 -0.01 0.15 -0.24 0.08 -0.08 0.01 0.05 11 1 0.13 -0.11 0.01 -0.23 0.00 0.02 -0.49 0.00 0.33 12 1 -0.13 -0.11 -0.01 -0.23 0.00 0.02 0.49 0.00 -0.33 13 6 -0.02 0.04 0.06 -0.01 0.02 0.01 0.02 0.03 0.08 14 1 0.02 0.06 -0.09 0.02 -0.04 0.00 0.04 0.01 0.05 15 1 0.06 0.08 0.12 0.04 0.12 0.00 0.01 0.05 0.06 16 6 0.02 0.04 -0.06 -0.01 -0.02 0.01 -0.02 0.03 -0.08 17 1 -0.02 0.06 0.09 0.02 0.04 0.00 -0.04 0.01 -0.05 18 1 -0.06 0.08 -0.12 0.04 -0.12 0.00 -0.01 0.05 -0.06 19 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 -0.01 0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 0.01 0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 -0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 0.06 0.00 -0.27 0.00 -0.26 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 1022.2332 1053.6316 1071.1396 Red. masses -- 2.7684 1.9942 2.0401 Frc consts -- 1.7044 1.3043 1.3791 IR Inten -- 5.1916 5.9462 96.9545 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 2 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 3 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 4 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 5 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 6 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 7 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 8 1 0.01 0.13 -0.09 0.06 0.00 0.03 0.29 -0.50 0.16 9 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 10 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.16 11 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 12 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 13 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 14 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 15 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 16 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 17 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 18 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 19 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2982 1111.4509 1158.1906 Red. masses -- 3.1548 1.7231 1.4831 Frc consts -- 2.2299 1.2541 1.1721 IR Inten -- 0.6391 0.6254 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 3 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 0.01 -0.02 0.01 6 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 0.01 0.02 0.01 7 6 0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 -0.01 8 1 0.58 0.12 -0.04 -0.03 0.03 0.00 -0.02 0.01 -0.01 9 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 -0.01 10 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 -0.02 -0.01 -0.01 11 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 -0.02 0.00 -0.02 12 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 -0.02 0.00 -0.02 13 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 14 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 0.01 -0.03 0.02 15 1 0.05 0.01 0.08 0.03 -0.24 0.11 -0.01 0.03 -0.02 16 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 17 1 -0.01 -0.05 0.09 0.01 0.16 0.12 0.01 0.03 0.02 18 1 -0.05 0.01 -0.08 0.03 0.24 0.11 -0.01 -0.03 -0.02 19 8 0.10 -0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 0.05 20 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 0.05 21 6 0.00 0.12 0.00 0.01 0.00 0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 0.01 0.00 0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 0.01 0.00 0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5429 1184.7884 1206.1894 Red. masses -- 1.1410 1.1724 1.8401 Frc consts -- 0.9432 0.9696 1.5773 IR Inten -- 47.0470 0.0018 208.1848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 2 6 0.02 0.00 0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 3 6 0.02 0.00 0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 4 6 -0.01 -0.02 -0.01 0.02 0.03 0.02 0.00 -0.01 0.00 5 1 -0.17 0.38 -0.15 -0.16 0.36 -0.15 -0.10 0.23 -0.09 6 1 -0.17 -0.38 -0.15 0.16 0.36 0.15 -0.10 -0.23 -0.09 7 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 8 1 0.00 -0.03 0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 9 6 0.03 0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 10 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 -0.31 -0.18 11 1 0.18 0.02 0.37 -0.29 -0.05 -0.46 0.10 0.00 0.18 12 1 0.18 -0.02 0.37 0.29 -0.05 0.46 0.10 0.00 0.18 13 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 14 1 -0.06 0.28 -0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 15 1 0.02 -0.03 0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 16 6 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 17 1 -0.06 -0.28 -0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 18 1 0.02 0.03 0.05 -0.01 -0.10 -0.05 -0.07 -0.27 -0.20 19 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 0.08 20 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 0.08 21 6 0.04 0.00 0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 -0.05 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 0.04 0.00 0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1308 1236.3023 1298.8930 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9054 1.0631 1.0852 IR Inten -- 0.0166 22.2899 3.1958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 6 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 7 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 8 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 9 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 10 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 11 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 13 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 14 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 15 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 16 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 17 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 18 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 19 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 20 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2810 1318.7109 1371.3537 Red. masses -- 1.2656 1.9468 1.3133 Frc consts -- 1.2743 1.9947 1.4551 IR Inten -- 0.0002 6.0253 0.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 3 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 5 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 6 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 7 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 9 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 10 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 12 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 13 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 14 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 15 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.18 16 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 17 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 18 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 19 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1403.4398 1453.8208 1464.5443 Red. masses -- 1.5891 2.5664 1.3329 Frc consts -- 1.8442 3.1959 1.6844 IR Inten -- 2.7742 81.0566 4.2214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 3 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 5 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 0.01 -0.01 6 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 0.01 0.01 7 6 0.00 0.00 0.00 -0.07 0.21 -0.01 -0.04 0.03 -0.03 8 1 0.01 0.00 -0.01 0.39 -0.15 0.17 0.10 -0.14 0.05 9 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 0.04 0.03 0.03 10 1 -0.01 0.00 0.01 0.39 0.15 0.17 -0.10 -0.14 -0.05 11 1 0.21 0.05 0.30 0.04 -0.03 0.27 0.01 0.00 0.00 12 1 -0.21 0.05 -0.30 0.04 0.03 0.27 -0.01 0.00 0.00 13 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 -0.01 0.00 14 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 -0.02 0.05 0.00 15 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 0.02 0.02 0.01 16 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 -0.01 0.00 17 1 0.01 0.24 0.16 0.07 0.20 0.11 0.02 0.05 0.00 18 1 0.07 0.16 0.11 0.02 0.24 0.17 -0.02 0.02 -0.01 19 8 0.00 0.00 0.00 0.02 0.03 0.00 -0.04 -0.02 -0.03 20 8 0.00 0.00 0.00 0.02 -0.03 0.00 0.04 -0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 -0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 -0.64 0.00 46 47 48 A A A Frequencies -- 1482.8120 1521.1437 1540.2786 Red. masses -- 1.9113 1.1015 1.2955 Frc consts -- 2.4761 1.5017 1.8109 IR Inten -- 17.0210 1.3329 6.2094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 0.02 -0.01 0.02 0.02 -0.06 0.02 2 6 0.09 0.00 0.12 -0.01 0.01 -0.01 -0.02 0.02 -0.02 3 6 0.09 0.00 0.12 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 6 -0.02 0.11 -0.03 -0.02 -0.01 -0.02 0.02 0.06 0.02 5 1 -0.20 0.23 -0.18 -0.02 0.06 -0.01 -0.03 0.05 -0.02 6 1 -0.20 -0.23 -0.18 0.02 0.06 0.01 -0.03 -0.05 -0.02 7 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 8 1 0.11 -0.04 0.06 -0.01 0.01 0.00 -0.06 0.03 -0.05 9 6 -0.01 -0.07 0.00 0.00 0.00 0.00 0.01 0.06 0.01 10 1 0.11 0.04 0.06 0.01 0.01 0.00 -0.06 -0.03 -0.05 11 1 -0.30 0.00 -0.41 -0.02 0.01 -0.02 0.00 -0.02 0.03 12 1 -0.30 0.00 -0.41 0.02 0.01 0.02 0.00 0.02 0.03 13 6 -0.01 -0.03 -0.01 -0.01 -0.04 -0.04 0.01 0.04 0.05 14 1 -0.01 0.09 -0.17 -0.23 0.26 0.37 0.23 -0.26 -0.34 15 1 -0.06 0.05 -0.10 0.36 0.25 0.21 -0.35 -0.26 -0.18 16 6 -0.01 0.03 -0.01 0.01 -0.04 0.04 0.01 -0.04 0.05 17 1 -0.01 -0.09 -0.17 0.23 0.26 -0.37 0.23 0.26 -0.34 18 1 -0.06 -0.05 -0.10 -0.36 0.25 -0.21 -0.35 0.26 -0.18 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 0.02 0.00 0.09 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 0.08 49 50 51 A A A Frequencies -- 1559.5855 1583.0413 1601.7205 Red. masses -- 2.9913 1.0960 3.6476 Frc consts -- 4.2867 1.6183 5.5136 IR Inten -- 8.0765 7.1231 1.9657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 0.16 -0.12 0.16 2 6 0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 0.08 -0.17 3 6 0.05 0.08 0.06 0.00 0.00 0.00 0.14 0.08 0.17 4 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 -0.12 -0.16 5 1 0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 0.45 -0.04 6 1 0.15 0.21 0.10 0.00 0.00 0.00 0.09 0.45 0.04 7 6 0.00 0.13 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 9 6 0.00 -0.13 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 11 1 0.06 0.09 0.02 0.00 0.00 0.00 -0.14 0.10 -0.25 12 1 0.06 -0.09 0.02 0.00 0.00 0.00 0.14 0.10 0.25 13 6 0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 14 1 0.14 -0.07 -0.37 0.03 -0.04 -0.03 0.04 -0.01 -0.23 15 1 -0.28 -0.08 -0.22 -0.04 -0.03 -0.03 -0.11 -0.06 -0.09 16 6 0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 17 1 0.14 0.07 -0.37 0.03 0.04 -0.03 -0.04 -0.01 0.23 18 1 -0.28 0.08 -0.22 -0.04 0.03 -0.03 0.11 -0.06 0.09 19 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4119 3020.9178 3036.3346 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5767 106.6005 72.4726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 14 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 15 1 -0.46 0.22 0.47 -0.02 0.01 0.01 0.45 -0.21 -0.45 16 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 17 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 18 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2408 3069.1076 3087.3757 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1577 6.0495 6.1418 IR Inten -- 86.5491 7.6592 35.9154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 14 1 -0.06 -0.02 -0.02 0.62 0.25 0.18 0.60 0.24 0.18 15 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 16 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 17 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 18 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.84 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4881 3159.2505 3171.8828 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9162 5.7988 49.5620 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 2 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 3 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 4 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 5 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 6 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 12 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 15 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8058 3290.9154 3307.6538 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0986 IR Inten -- 30.7674 0.0857 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 11 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.871251782.046971902.36781 X 0.99987 0.00000 0.01599 Y 0.00000 1.00000 0.00000 Z -0.01599 0.00000 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91004 1.01273 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509189.2 (Joules/Mol) 121.69914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.76 177.47 194.45 248.97 287.86 (Kelvin) 351.43 400.51 531.86 730.64 776.18 853.07 856.99 1017.79 1072.97 1126.42 1168.27 1201.27 1208.82 1231.08 1260.11 1330.58 1364.92 1383.92 1384.82 1448.95 1456.17 1470.76 1515.94 1541.13 1575.89 1599.13 1666.38 1704.29 1704.64 1735.44 1738.23 1778.76 1868.81 1880.88 1897.33 1973.07 2019.23 2091.72 2107.15 2133.43 2188.58 2216.11 2243.89 2277.64 2304.52 4341.38 4346.42 4368.60 4404.44 4415.76 4442.04 4537.16 4545.45 4563.63 4583.66 4734.89 4758.97 Zero-point correction= 0.193940 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159505 Sum of electronic and zero-point Energies= -500.294729 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329164 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.077 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.559 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.047 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.429337D-73 -73.367201 -168.934224 Total V=0 0.689895D+16 15.838783 36.470146 Vib (Bot) 0.909033D-87 -87.041420 -200.420276 Vib (Bot) 1 0.208356D+01 0.318807 0.734080 Vib (Bot) 2 0.165545D+01 0.218917 0.504075 Vib (Bot) 3 0.150644D+01 0.177952 0.409751 Vib (Bot) 4 0.116346D+01 0.065750 0.151396 Vib (Bot) 5 0.996582D+00 -0.001487 -0.003424 Vib (Bot) 6 0.801200D+00 -0.096259 -0.221644 Vib (Bot) 7 0.691257D+00 -0.160360 -0.369244 Vib (Bot) 8 0.492621D+00 -0.307487 -0.708016 Vib (Bot) 9 0.321388D+00 -0.492970 -1.135106 Vib (Bot) 10 0.293830D+00 -0.531903 -1.224753 Vib (Bot) 11 0.253674D+00 -0.595724 -1.371705 Vib (Bot) 12 0.251811D+00 -0.598925 -1.379077 Vib (V=0) 0.146071D+03 2.164564 4.984093 Vib (V=0) 1 0.264272D+01 0.422051 0.971808 Vib (V=0) 2 0.222931D+01 0.348171 0.801694 Vib (V=0) 3 0.208725D+01 0.319575 0.735848 Vib (V=0) 4 0.176635D+01 0.247076 0.568913 Vib (V=0) 5 0.161498D+01 0.208167 0.479321 Vib (V=0) 6 0.144442D+01 0.159692 0.367705 Vib (V=0) 7 0.135313D+01 0.131341 0.302423 Vib (V=0) 8 0.120191D+01 0.079871 0.183910 Vib (V=0) 9 0.109438D+01 0.039169 0.090190 Vib (V=0) 10 0.107995D+01 0.033402 0.076910 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058108 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640678D+06 5.806640 13.370282 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000013 0.000000098 0.000000389 2 6 0.000000057 0.000000200 0.000000079 3 6 -0.000000267 0.000000106 0.000000128 4 6 -0.000000111 -0.000000194 0.000000343 5 1 -0.000000258 0.000000011 0.000000449 6 1 -0.000000261 0.000000002 0.000000410 7 6 -0.000000190 -0.000000120 -0.000000172 8 1 -0.000000317 0.000000003 -0.000000086 9 6 -0.000000280 0.000000034 -0.000000183 10 1 -0.000000316 0.000000025 -0.000000184 11 1 0.000000006 0.000000048 0.000000133 12 1 -0.000000034 0.000000027 0.000000182 13 6 0.000000168 -0.000000118 0.000000161 14 1 0.000000302 0.000000045 -0.000000064 15 1 0.000000371 0.000000031 0.000000217 16 6 0.000000120 -0.000000174 0.000000055 17 1 0.000000330 -0.000000036 -0.000000017 18 1 0.000000368 0.000000026 0.000000218 19 8 0.000000111 0.000000079 -0.000000263 20 8 -0.000000108 -0.000000015 -0.000000312 21 6 0.000000082 -0.000000087 -0.000000451 22 1 0.000000217 0.000000021 -0.000000409 23 1 0.000000025 -0.000000010 -0.000000626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000626 RMS 0.000000215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000136 RMS 0.000000032 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 --- -0.03189 0.00087 0.00111 0.00176 0.00430 Eigenvalues --- 0.00508 0.01274 0.01368 0.01441 0.01594 Eigenvalues --- 0.01688 0.01857 0.02067 0.02137 0.02234 Eigenvalues --- 0.02574 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04650 0.04939 Eigenvalues --- 0.05186 0.05246 0.05743 0.05913 0.06425 Eigenvalues --- 0.06812 0.07163 0.08898 0.09283 0.11253 Eigenvalues --- 0.11861 0.12445 0.12617 0.15481 0.16306 Eigenvalues --- 0.18369 0.18745 0.23372 0.24269 0.26917 Eigenvalues --- 0.27588 0.29672 0.30155 0.30785 0.32287 Eigenvalues --- 0.32447 0.32888 0.34622 0.35303 0.35333 Eigenvalues --- 0.35475 0.35566 0.36576 0.38194 0.38371 Eigenvalues --- 0.41332 0.41741 0.43946 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56538 0.56537 0.16959 -0.16959 -0.14496 D63 D54 D56 R13 D33 1 0.14495 0.11839 -0.11839 -0.11436 0.11054 Angle between quadratic step and forces= 74.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R2 2.66027 0.00000 0.00000 0.00000 0.00000 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37591 0.00000 0.00000 -0.00002 -0.00002 4.37590 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R7 2.62029 0.00000 0.00000 0.00000 0.00000 2.62029 R8 4.37588 0.00000 0.00000 0.00002 0.00002 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R13 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R14 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63220 0.00000 0.00000 0.00000 0.00000 2.63220 R17 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94454 R20 4.44115 0.00000 0.00000 0.00001 0.00001 4.44116 R21 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R22 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R23 4.44116 0.00000 0.00000 0.00000 0.00000 4.44116 R24 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R25 2.69179 0.00000 0.00000 0.00000 0.00000 2.69179 R26 2.07618 0.00000 0.00000 0.00000 0.00000 2.07618 R27 2.07491 0.00000 0.00000 0.00000 0.00000 2.07491 A1 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A2 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A3 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A4 1.72733 0.00000 0.00000 0.00000 0.00000 1.72734 A5 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A6 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A7 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A8 1.63578 0.00000 0.00000 0.00001 0.00001 1.63578 A9 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A10 1.72734 0.00000 0.00000 0.00000 0.00000 1.72734 A11 2.08081 0.00000 0.00000 0.00000 0.00000 2.08081 A12 2.09877 0.00000 0.00000 0.00000 0.00000 2.09878 A13 1.73924 0.00000 0.00000 0.00000 0.00000 1.73924 A14 1.63579 0.00000 0.00000 0.00000 0.00000 1.63578 A15 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A16 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A17 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A18 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A19 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A20 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A21 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A22 2.21853 0.00000 0.00000 0.00000 0.00000 2.21853 A23 1.99452 0.00000 0.00000 0.00000 0.00000 1.99452 A24 1.90228 0.00000 0.00000 0.00000 0.00000 1.90228 A25 1.86430 0.00000 0.00000 0.00000 0.00000 1.86429 A26 1.54414 0.00000 0.00000 0.00000 0.00000 1.54414 A27 1.86557 0.00000 0.00000 0.00000 0.00000 1.86557 A28 2.21853 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0.00000 0.00000 0.00000 1.87432 A48 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A50 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A51 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A52 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 A53 1.05553 0.00000 0.00000 0.00000 0.00000 1.05553 A54 1.82399 0.00000 0.00000 0.00000 0.00000 1.82398 A55 1.82398 0.00000 0.00000 0.00000 0.00000 1.82398 D1 -1.13883 0.00000 0.00000 0.00000 0.00000 -1.13883 D2 -2.99629 0.00000 0.00000 0.00000 0.00000 -2.99630 D3 0.60092 0.00000 0.00000 0.00000 0.00000 0.60093 D4 1.75993 0.00000 0.00000 0.00000 0.00000 1.75993 D5 -0.09753 0.00000 0.00000 0.00000 0.00000 -0.09754 D6 -2.78350 0.00000 0.00000 0.00000 0.00000 -2.78350 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90002 0.00000 0.00000 0.00000 0.00000 -2.90002 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.25622 0.00000 0.00000 0.00000 0.00000 -1.25621 D12 0.98651 0.00000 0.00000 0.00000 0.00000 0.98652 D13 3.02080 0.00000 0.00000 0.00000 0.00000 3.02080 D14 0.87102 0.00000 0.00000 0.00000 0.00000 0.87103 D15 3.11376 0.00000 0.00000 0.00000 0.00000 3.11376 D16 -1.13515 0.00000 0.00000 0.00000 0.00000 -1.13514 D17 2.90771 0.00000 0.00000 0.00000 0.00000 2.90771 D18 -1.13274 0.00000 0.00000 0.00000 0.00000 -1.13274 D19 0.90154 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56920 0.00000 0.00000 -0.00001 -0.00001 -0.56921 D21 -2.75003 0.00000 0.00000 -0.00001 -0.00001 -2.75003 D22 1.53598 0.00000 0.00000 -0.00001 -0.00001 1.53597 D23 1.22219 0.00000 0.00000 0.00000 0.00000 1.22219 D24 -0.95864 0.00000 0.00000 0.00000 0.00000 -0.95864 D25 -2.95581 0.00000 0.00000 0.00000 0.00000 -2.95582 D26 3.01200 0.00000 0.00000 0.00000 0.00000 3.01200 D27 0.83118 0.00000 0.00000 0.00000 0.00000 0.83118 D28 -1.16600 0.00000 0.00000 0.00000 0.00000 -1.16600 D29 1.13883 0.00000 0.00000 0.00000 0.00000 1.13883 D30 -1.75992 0.00000 0.00000 0.00000 0.00000 -1.75993 D31 2.99630 0.00000 0.00000 0.00000 0.00000 2.99630 D32 0.09754 0.00000 0.00000 0.00000 0.00000 0.09754 D33 -0.60093 0.00000 0.00000 0.00000 0.00000 -0.60093 D34 2.78350 0.00000 0.00000 0.00000 0.00000 2.78350 D35 -0.98652 0.00000 0.00000 0.00000 0.00000 -0.98652 D36 1.25621 0.00000 0.00000 0.00000 0.00000 1.25621 D37 -3.02081 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11376 0.00000 0.00000 0.00000 0.00000 -3.11376 D39 -0.87103 0.00000 0.00000 0.00000 0.00000 -0.87103 D40 1.13514 0.00000 0.00000 0.00000 0.00000 1.13514 D41 1.13274 0.00000 0.00000 0.00000 0.00000 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90155 0.00000 0.00000 0.00000 0.00000 -0.90154 D44 2.75004 0.00000 0.00000 -0.00001 -0.00001 2.75003 D45 -1.53597 0.00000 0.00000 -0.00001 -0.00001 -1.53597 D46 0.56922 0.00000 0.00000 -0.00001 -0.00001 0.56921 D47 0.95864 0.00000 0.00000 0.00000 0.00000 0.95864 D48 2.95582 0.00000 0.00000 0.00000 0.00000 2.95582 D49 -1.22219 0.00000 0.00000 0.00000 0.00000 -1.22219 D50 -0.83117 0.00000 0.00000 0.00000 0.00000 -0.83118 D51 1.16600 0.00000 0.00000 0.00000 0.00000 1.16600 D52 -3.01200 0.00000 0.00000 0.00000 0.00000 -3.01200 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -1.76579 0.00000 0.00000 0.00000 0.00000 -1.76578 D55 2.00976 0.00000 0.00000 0.00000 0.00000 2.00976 D56 1.76578 0.00000 0.00000 0.00000 0.00000 1.76578 D57 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D58 -2.50765 0.00000 0.00000 0.00000 0.00000 -2.50764 D59 -2.00975 0.00000 0.00000 0.00000 0.00000 -2.00976 D60 2.50764 0.00000 0.00000 0.00000 0.00000 2.50764 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -1.91000 0.00000 0.00000 0.00000 0.00000 -1.91001 D63 2.69580 0.00000 0.00000 0.00000 0.00000 2.69580 D64 0.09892 0.00000 0.00000 0.00000 0.00000 0.09893 D65 1.91001 0.00000 0.00000 0.00000 0.00000 1.91001 D66 -0.09893 0.00000 0.00000 0.00000 0.00000 -0.09893 D67 -2.69579 0.00000 0.00000 0.00000 0.00000 -2.69580 D68 -1.77123 0.00000 0.00000 -0.00001 -0.00001 -1.77124 D69 2.49224 0.00000 0.00000 -0.00001 -0.00001 2.49223 D70 0.42032 0.00000 0.00000 -0.00001 -0.00001 0.42032 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D72 2.15998 0.00000 0.00000 0.00001 0.00001 2.15999 D73 -2.08919 0.00000 0.00000 0.00001 0.00001 -2.08918 D74 -2.16000 0.00000 0.00000 0.00001 0.00001 -2.15999 D75 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D76 2.03400 0.00000 0.00000 0.00001 0.00001 2.03401 D77 2.08917 0.00000 0.00000 0.00001 0.00001 2.08918 D78 -2.03402 0.00000 0.00000 0.00001 0.00001 -2.03401 D79 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D80 -0.45443 0.00000 0.00000 0.00000 0.00000 -0.45443 D81 1.26776 0.00000 0.00000 0.00001 0.00001 1.26777 D82 1.77125 0.00000 0.00000 -0.00001 -0.00001 1.77124 D83 -0.42031 0.00000 0.00000 -0.00001 -0.00001 -0.42032 D84 -2.49223 0.00000 0.00000 -0.00001 -0.00001 -2.49223 D85 0.45442 0.00000 0.00000 0.00000 0.00000 0.45443 D86 -1.26778 0.00000 0.00000 0.00001 0.00001 -1.26777 D87 0.15839 0.00000 0.00000 0.00000 0.00000 0.15839 D88 -1.92720 0.00000 0.00000 0.00000 0.00000 -1.92720 D89 2.24092 0.00000 0.00000 0.00000 0.00000 2.24092 D90 -0.15839 0.00000 0.00000 0.00000 0.00000 -0.15839 D91 1.92720 0.00000 0.00000 0.00000 0.00000 1.92720 D92 -2.24092 0.00000 0.00000 0.00000 0.00000 -2.24092 D93 0.48232 0.00000 0.00000 0.00000 0.00000 0.48232 D94 1.57646 0.00000 0.00000 0.00000 0.00000 1.57646 D95 -1.57646 0.00000 0.00000 0.00000 0.00000 -1.57646 D96 -0.48232 0.00000 0.00000 0.00000 0.00000 -0.48232 D97 2.59452 0.00000 0.00000 0.00000 0.00000 2.59452 D98 -2.59452 0.00000 0.00000 0.00000 0.00000 -2.59452 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-3.340009D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3866 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3156 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0891 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3866 -DE/DX = 0.0 ! ! R8 R(3,9) 2.3156 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0891 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5151 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0773 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3892 -DE/DX = 0.0 ! ! R14 R(7,20) 1.3929 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R16 R(9,19) 1.3929 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0989 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5582 -DE/DX = 0.0 ! ! R20 R(14,22) 2.3502 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0955 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R23 R(17,22) 2.3502 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4244 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R27 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.454 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2857 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7788 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9689 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2219 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2511 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6511 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7232 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5335 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9693 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2218 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2509 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6509 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.7238 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5334 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4539 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7788 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2858 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4723 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.816 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8895 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1127 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2777 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9926 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8164 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4726 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.8894 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1125 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9925 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2775 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.492 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6855 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7304 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6691 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6653 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(13,14,22) 123.5113 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7304 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.492 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.6856 -DE/DX = 0.0 ! ! A41 A(13,16,17) 111.6653 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.2791 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.669 -DE/DX = 0.0 ! ! A44 A(16,17,22) 123.5113 -DE/DX = 0.0 ! ! A45 A(9,19,21) 106.8819 -DE/DX = 0.0 ! ! A46 A(7,20,21) 106.8819 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.3905 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8868 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.7874 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.8867 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.7874 -DE/DX = 0.0 ! ! A52 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! A53 A(14,22,17) 60.4775 -DE/DX = 0.0 ! ! A54 A(14,22,21) 104.5067 -DE/DX = 0.0 ! ! A55 A(17,22,21) 104.5065 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.2501 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.675 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4302 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8367 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5882 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.483 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1592 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.159 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9759 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5231 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0791 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.906 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.405 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.039 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5995 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9014 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6545 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6128 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.5649 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.0053 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.0263 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9259 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3556 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5751 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.623 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8068 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2504 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8362 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6752 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.5886 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4308 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4826 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5234 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9757 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0794 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4053 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9062 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0387 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9012 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5997 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6548 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5658 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0044 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.6137 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9261 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3559 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.0261 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6228 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.807 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.575 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0001 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1722 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1507 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1717 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0006 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6777 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1505 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6772 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4352 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.458 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6679 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4353 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6681 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4575 -DE/DX = 0.0 ! ! D68 D(3,13,14,22) -101.4841 -DE/DX = 0.0 ! ! D69 D(15,13,14,22) 142.795 -DE/DX = 0.0 ! ! D70 D(16,13,14,22) 24.0828 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0005 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.7578 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -119.7019 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.7589 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0006 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5397 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 119.7008 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.5409 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0006 -DE/DX = 0.0 ! ! D80 D(13,14,22,17) -26.037 -DE/DX = 0.0 ! ! D81 D(13,14,22,21) 72.6375 -DE/DX = 0.0 ! ! D82 D(2,16,17,22) 101.4851 -DE/DX = 0.0 ! ! D83 D(13,16,17,22) -24.0818 -DE/DX = 0.0 ! ! D84 D(18,16,17,22) -142.794 -DE/DX = 0.0 ! ! D85 D(16,17,22,14) 26.0366 -DE/DX = 0.0 ! ! D86 D(16,17,22,21) -72.6383 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 9.0751 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) -110.4204 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) 128.3951 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -9.075 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) 110.4205 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) -128.395 -DE/DX = 0.0 ! ! D93 D(19,21,22,14) 27.6347 -DE/DX = 0.0 ! ! D94 D(19,21,22,17) 90.3245 -DE/DX = 0.0 ! ! D95 D(20,21,22,14) -90.3245 -DE/DX = 0.0 ! ! D96 D(20,21,22,17) -27.6348 -DE/DX = 0.0 ! ! D97 D(23,21,22,14) 148.6551 -DE/DX = 0.0 ! ! 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EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 33 minutes 0.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Thu Nov 2 23:08:54 2017.