Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10044132/Gau-17816.inp" -scrdir="/home/scan-user-1/run/10044132/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17817. 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 23-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1275836.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.06576 0.73169 -0.73294 C 1.05162 1.34406 0.07268 C 1.14362 -1.34978 0.01995 C 2.10259 -0.64119 -0.76423 H 2.65871 1.32632 -1.42454 H 2.72524 -1.16922 -1.48388 C -0.70435 0.74869 -0.90337 H -0.59513 1.34389 -1.80288 C -0.71471 -0.69982 -0.96196 H -0.57023 -1.2425 -1.88757 H 1.0962 -2.43283 -0.08274 H 0.97019 2.43017 0.04017 C 0.84236 -0.82049 1.41259 H -0.10177 -1.25025 1.76654 H 1.61682 -1.18806 2.09997 C 0.81291 0.73644 1.44908 H -0.13432 1.11198 1.85225 H 1.59708 1.10241 2.12487 O -1.82629 -1.14448 -0.25305 O -1.825 1.13686 -0.16084 C -2.35632 -0.02822 0.44876 H -2.065 -0.07394 1.50768 H -3.44837 -0.02534 0.35785 Add virtual bond connecting atoms C7 and C2 Dist= 3.96D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4327 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3737 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0954 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5234 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4271 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.52 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4497 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.3992 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.3914 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0988 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5576 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0958 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.098 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4211 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4182 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0992 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.3201 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.6425 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 121.1419 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 102.1124 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 117.5276 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 116.6474 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 101.929 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 100.1498 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.3819 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 100.1175 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 118.1171 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 117.6281 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 102.4135 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.9688 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.0946 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.7543 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.0163 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.4577 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 98.3986 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.9817 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 110.1912 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 121.0478 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.6341 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 107.0321 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 105.7308 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 96.9363 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 110.6718 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 122.3048 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 107.7243 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 112.4596 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.2726 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.4803 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 111.9176 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.8987 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.5962 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.4535 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 111.9971 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.3403 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 108.1348 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.5622 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.5158 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.0619 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 107.3714 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 107.4722 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.0547 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.1349 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.4378 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.4235 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.6046 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.1296 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.9057 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -175.408 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 43.114 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.3851 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -6.1173 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -147.5952 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.8652 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1167 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.0993 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.1174 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -69.8086 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.7779 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.3596 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 52.0936 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.6801 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.7382 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 169.8982 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.5152 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 53.0665 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -41.3832 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -165.5675 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 79.3764 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.7845 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.3999 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.456 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 175.9455 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 51.7612 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -63.2949 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 63.4402 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -106.6002 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 173.4955 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 3.4551 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -41.1762 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 148.7834 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.259 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 70.1524 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -172.639 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.2277 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -51.8163 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.3923 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.7826 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -169.8061 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.5974 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 162.5608 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -82.4252 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 38.4373 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6894 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.7034 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.4341 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -51.0834 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 63.9305 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -175.2069 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.1008 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -109.1595 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 118.2618 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 111.9004 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 2.8417 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -129.737 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -118.7178 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 132.2235 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.3552 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -105.7847 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 145.9587 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 11.388 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 104.3495 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -10.7888 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -148.4544 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 1.7162 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 124.6514 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -118.2395 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -121.0977 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 1.8376 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.9467 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 122.0127 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -115.052 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 2.057 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 17.8657 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -102.2166 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 136.5794 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -18.1078 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 101.7897 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -136.7134 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 2.065765 0.731689 -0.732935 2 6 0 1.051616 1.344064 0.072677 3 6 0 1.143621 -1.349782 0.019951 4 6 0 2.102591 -0.641192 -0.764228 5 1 0 2.658711 1.326316 -1.424544 6 1 0 2.725243 -1.169216 -1.483879 7 6 0 -0.704353 0.748685 -0.903372 8 1 0 -0.595129 1.343893 -1.802876 9 6 0 -0.714712 -0.699817 -0.961958 10 1 0 -0.570227 -1.242496 -1.887573 11 1 0 1.096202 -2.432827 -0.082742 12 1 0 0.970191 2.430167 0.040171 13 6 0 0.842363 -0.820487 1.412592 14 1 0 -0.101769 -1.250246 1.766544 15 1 0 1.616816 -1.188057 2.099971 16 6 0 0.812909 0.736444 1.449075 17 1 0 -0.134315 1.111984 1.852246 18 1 0 1.597080 1.102407 2.124871 19 8 0 -1.826286 -1.144479 -0.253046 20 8 0 -1.825003 1.136862 -0.160842 21 6 0 -2.356321 -0.028222 0.448762 22 1 0 -2.064998 -0.073935 1.507677 23 1 0 -3.448366 -0.025343 0.357851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432659 0.000000 3 C 2.397855 2.695932 0.000000 4 C 1.373731 2.397123 1.427116 0.000000 5 H 1.087883 2.196529 3.397582 2.148575 0.000000 6 H 2.147619 3.397127 2.189894 1.088303 2.497124 7 C 2.775408 2.095370 2.944673 3.135292 3.451880 8 H 2.932563 2.495890 3.688067 3.506714 3.275808 9 C 3.135716 2.892721 2.200000 2.824842 3.962220 10 H 3.489849 3.628119 2.566600 2.960984 4.152015 11 H 3.372976 3.780350 1.088936 2.164994 4.286376 12 H 2.163978 1.089636 3.783980 3.370851 2.492986 13 C 2.917062 2.554298 1.519986 2.521679 3.994649 14 H 3.856639 3.306044 2.147438 3.411005 4.943881 15 H 3.451425 3.292569 2.139288 2.956125 4.453069 16 C 2.516116 1.523369 2.550315 2.908586 3.465923 17 H 3.415865 2.151083 3.324262 3.863070 4.310949 18 H 2.919615 2.137154 3.263364 3.412121 3.711542 19 O 4.347224 3.818542 2.989486 3.993830 5.252850 20 O 3.953420 2.893510 3.876701 4.353337 4.662245 21 C 4.639905 3.693053 3.765633 4.661435 5.522191 22 H 4.767869 3.712577 3.759834 4.780390 5.733415 23 H 5.671733 4.712371 4.791102 5.696618 6.503868 6 7 8 9 10 6 H 0.000000 7 C 3.972085 0.000000 8 H 4.176403 1.084117 0.000000 9 C 3.510844 1.449723 2.213186 0.000000 10 H 3.320913 2.225184 2.587895 1.082654 0.000000 11 H 2.492724 3.746659 4.481414 2.656267 2.729705 12 H 4.284681 2.553772 2.650856 3.693232 4.424651 13 C 3.472232 3.196611 4.134024 2.842100 3.614497 14 H 4.308574 3.389290 4.440014 2.850157 3.684031 15 H 3.751393 4.261322 5.151280 3.879409 4.548255 16 C 3.986324 2.799329 3.595379 3.195239 4.118554 17 H 4.950826 2.837316 3.691348 3.396944 4.440703 18 H 4.410907 3.819944 4.504586 4.256866 5.127913 19 O 4.715080 2.294717 3.179578 1.391358 2.063727 20 O 5.270025 1.399246 2.061972 2.290834 3.196468 21 C 5.555111 2.271750 3.170863 2.266286 3.181675 22 H 5.752865 2.888116 3.889796 2.883418 3.889421 23 H 6.543230 3.117597 3.832037 3.109610 3.847996 11 12 13 14 15 11 H 0.000000 12 H 4.866179 0.000000 13 C 2.213617 3.530812 0.000000 14 H 2.500698 4.204153 1.096066 0.000000 15 H 2.566072 4.213365 1.098806 1.751735 0.000000 16 C 3.531430 2.208720 1.557637 2.210059 2.184865 17 H 4.221852 2.498231 2.209443 2.364008 2.901382 18 H 4.197894 2.549884 2.185054 2.923946 2.290684 19 O 3.198403 4.548005 3.162437 2.657798 4.170556 20 O 4.613265 3.086447 3.663571 3.518897 4.728916 21 C 4.240818 4.156477 3.433399 2.883209 4.456178 22 H 4.252880 4.199580 3.003186 2.303256 3.892022 23 H 5.161705 5.064987 4.489442 3.832038 5.481145 16 17 18 19 20 16 C 0.000000 17 H 1.095815 0.000000 18 H 1.097977 1.752753 0.000000 19 O 3.660661 3.519467 4.735232 0.000000 20 O 3.116207 2.628986 4.115376 2.283204 0.000000 21 C 3.410185 2.864812 4.440388 1.421092 1.418216 22 H 2.990401 2.291870 3.895578 2.074414 2.075472 23 H 4.464253 3.809155 5.463580 2.063202 2.062782 21 22 23 21 C 0.000000 22 H 1.099209 0.000000 23 H 1.095826 1.799491 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 2.065765 0.731689 -0.732935 2 6 0 1.051616 1.344064 0.072677 3 6 0 1.143621 -1.349782 0.019951 4 6 0 2.102591 -0.641192 -0.764228 5 1 0 2.658711 1.326316 -1.424544 6 1 0 2.725243 -1.169216 -1.483879 7 6 0 -0.704353 0.748685 -0.903372 8 1 0 -0.595129 1.343893 -1.802876 9 6 0 -0.714712 -0.699817 -0.961958 10 1 0 -0.570227 -1.242496 -1.887573 11 1 0 1.096202 -2.432827 -0.082742 12 1 0 0.970191 2.430167 0.040171 13 6 0 0.842363 -0.820487 1.412592 14 1 0 -0.101769 -1.250246 1.766544 15 1 0 1.616816 -1.188057 2.099971 16 6 0 0.812909 0.736444 1.449075 17 1 0 -0.134315 1.111984 1.852246 18 1 0 1.597080 1.102407 2.124871 19 8 0 -1.826286 -1.144479 -0.253046 20 8 0 -1.825003 1.136862 -0.160842 21 6 0 -2.356321 -0.028222 0.448762 22 1 0 -2.064998 -0.073935 1.507677 23 1 0 -3.448366 -0.025343 0.357851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9135640 1.0305661 0.9689482 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 652.8553751391 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= 1.07D-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=164757679. 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) = -500.497547915 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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= 1.14D-01 1.37D-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= 2.12D-02 3.56D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.48D-04 1.92D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.30D-07 6.37D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.34D-10 2.55D-06. 55 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.93D-13 6.56D-08. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.35D-16 1.87D-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 -- -19.17595 -19.17291 -10.28974 -10.24660 -10.24616 Alpha occ. eigenvalues -- -10.19368 -10.19248 -10.18126 -10.18094 -10.17274 Alpha occ. eigenvalues -- -10.17138 -1.10557 -1.01183 -0.83121 -0.76211 Alpha occ. eigenvalues -- -0.73543 -0.72595 -0.63864 -0.61423 -0.59833 Alpha occ. eigenvalues -- -0.58835 -0.52896 -0.51151 -0.49411 -0.47452 Alpha occ. eigenvalues -- -0.44620 -0.44291 -0.43445 -0.40024 -0.39289 Alpha occ. eigenvalues -- -0.39245 -0.38671 -0.37767 -0.35269 -0.34531 Alpha occ. eigenvalues -- -0.32802 -0.31706 -0.31619 -0.28180 -0.21019 Alpha occ. eigenvalues -- -0.19216 Alpha virt. eigenvalues -- -0.00052 0.01299 0.08375 0.11137 0.11816 Alpha virt. eigenvalues -- 0.12288 0.12655 0.13645 0.14470 0.15059 Alpha virt. eigenvalues -- 0.16594 0.17133 0.17684 0.19169 0.20349 Alpha virt. eigenvalues -- 0.20445 0.22947 0.23343 0.23652 0.24906 Alpha virt. eigenvalues -- 0.28722 0.30796 0.31149 0.35052 0.42298 Alpha virt. eigenvalues -- 0.44763 0.48061 0.49609 0.51079 0.52020 Alpha virt. eigenvalues -- 0.54258 0.54316 0.55224 0.56989 0.57791 Alpha virt. eigenvalues -- 0.60453 0.61181 0.61761 0.62819 0.66534 Alpha virt. eigenvalues -- 0.67533 0.70431 0.72406 0.73266 0.76180 Alpha virt. eigenvalues -- 0.77644 0.80110 0.80734 0.81135 0.82656 Alpha virt. eigenvalues -- 0.83494 0.85373 0.86418 0.87336 0.88198 Alpha virt. eigenvalues -- 0.88305 0.88898 0.89533 0.91987 0.93696 Alpha virt. eigenvalues -- 0.93781 0.95175 0.99342 1.02152 1.02841 Alpha virt. eigenvalues -- 1.04165 1.09503 1.09539 1.11755 1.14488 Alpha virt. eigenvalues -- 1.16312 1.19166 1.22581 1.23683 1.27000 Alpha virt. eigenvalues -- 1.35288 1.37289 1.40948 1.43901 1.46833 Alpha virt. eigenvalues -- 1.47890 1.49249 1.50312 1.52861 1.58650 Alpha virt. eigenvalues -- 1.62681 1.71052 1.71424 1.72523 1.75681 Alpha virt. eigenvalues -- 1.76230 1.78710 1.85090 1.85597 1.86679 Alpha virt. eigenvalues -- 1.93813 1.94377 1.96100 1.97042 1.98567 Alpha virt. eigenvalues -- 1.98990 2.00093 2.02191 2.05516 2.08012 Alpha virt. eigenvalues -- 2.13800 2.15798 2.16869 2.21324 2.24873 Alpha virt. eigenvalues -- 2.26738 2.27783 2.28293 2.29877 2.33129 Alpha virt. eigenvalues -- 2.39334 2.40223 2.41343 2.42993 2.45930 Alpha virt. eigenvalues -- 2.48104 2.49951 2.54270 2.57837 2.58528 Alpha virt. eigenvalues -- 2.64637 2.65862 2.67910 2.68337 2.74105 Alpha virt. eigenvalues -- 2.77054 2.78348 2.82214 2.89281 2.92442 Alpha virt. eigenvalues -- 3.06699 3.08313 3.98945 4.11335 4.12560 Alpha virt. eigenvalues -- 4.26011 4.27473 4.36171 4.37436 4.46004 Alpha virt. eigenvalues -- 4.51316 4.66233 4.90058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.932331 0.457747 -0.048481 0.585528 0.367124 -0.051028 2 C 0.457747 5.034191 -0.018800 -0.046042 -0.050493 0.006084 3 C -0.048481 -0.018800 5.025487 0.472679 0.005998 -0.050598 4 C 0.585528 -0.046042 0.472679 4.902789 -0.049933 0.366467 5 H 0.367124 -0.050493 0.005998 -0.049933 0.616212 -0.007699 6 H -0.051028 0.006084 -0.050598 0.366467 -0.007699 0.617659 7 C -0.024106 0.210500 -0.012102 -0.022475 0.001291 -0.000057 8 H -0.003387 -0.031262 0.001804 0.002258 0.000158 0.000037 9 C -0.024918 -0.014278 0.194766 -0.015959 -0.000111 0.001341 10 H 0.002754 0.001762 -0.026244 -0.002945 0.000036 0.000041 11 H 0.007329 0.000138 0.362247 -0.040585 -0.000140 -0.007013 12 H -0.040257 0.361812 0.000224 0.007415 -0.006999 -0.000136 13 C -0.029530 -0.036296 0.373561 -0.025935 -0.000149 0.005048 14 H 0.000794 0.001595 -0.035917 0.004289 0.000016 -0.000190 15 H 0.002039 0.002317 -0.038484 -0.005687 0.000002 0.000035 16 C -0.024431 0.369801 -0.036982 -0.029447 0.004996 -0.000185 17 H 0.004495 -0.036058 0.001940 0.000748 -0.000186 0.000017 18 H -0.006001 -0.037240 0.001839 0.002303 0.000036 0.000001 19 O 0.000580 -0.000625 -0.017772 0.000553 0.000001 -0.000018 20 O 0.000888 -0.020526 -0.000559 0.000521 -0.000020 0.000001 21 C -0.000196 0.000804 0.000968 -0.000149 0.000000 0.000000 22 H -0.000110 0.001605 0.001411 -0.000078 0.000000 0.000000 23 H 0.000008 -0.000144 -0.000119 0.000006 0.000000 0.000000 7 8 9 10 11 12 1 C -0.024106 -0.003387 -0.024918 0.002754 0.007329 -0.040257 2 C 0.210500 -0.031262 -0.014278 0.001762 0.000138 0.361812 3 C -0.012102 0.001804 0.194766 -0.026244 0.362247 0.000224 4 C -0.022475 0.002258 -0.015959 -0.002945 -0.040585 0.007415 5 H 0.001291 0.000158 -0.000111 0.000036 -0.000140 -0.006999 6 H -0.000057 0.000037 0.001341 0.000041 -0.007013 -0.000136 7 C 4.936208 0.375067 0.403596 -0.041407 0.001273 -0.016767 8 H 0.375067 0.569167 -0.041500 -0.001972 -0.000048 -0.000451 9 C 0.403596 -0.041500 4.935640 0.373456 -0.013459 0.001727 10 H -0.041407 -0.001972 0.373456 0.563488 -0.000062 -0.000062 11 H 0.001273 -0.000048 -0.013459 -0.000062 0.611871 -0.000010 12 H -0.016767 -0.000451 0.001727 -0.000062 -0.000010 0.613105 13 C -0.015255 0.000230 -0.008427 0.000944 -0.047804 0.005349 14 H 0.001589 -0.000055 -0.010172 0.000476 -0.000652 -0.000159 15 H 0.000273 0.000005 0.002613 -0.000070 -0.001245 -0.000115 16 C -0.013279 0.001361 -0.016947 0.000291 0.005333 -0.047330 17 H -0.009425 0.000486 0.001653 -0.000054 -0.000151 -0.000574 18 H 0.002915 -0.000080 0.000270 0.000004 -0.000126 -0.001471 19 O -0.037627 0.002466 0.239660 -0.037987 0.000786 -0.000018 20 O 0.233046 -0.038548 -0.036882 0.002531 -0.000013 0.000991 21 C -0.058687 0.005598 -0.060002 0.005570 -0.000064 -0.000092 22 H 0.003780 -0.000493 0.003627 -0.000469 0.000006 0.000013 23 H 0.003689 0.000083 0.003748 0.000060 0.000001 0.000001 13 14 15 16 17 18 1 C -0.029530 0.000794 0.002039 -0.024431 0.004495 -0.006001 2 C -0.036296 0.001595 0.002317 0.369801 -0.036058 -0.037240 3 C 0.373561 -0.035917 -0.038484 -0.036982 0.001940 0.001839 4 C -0.025935 0.004289 -0.005687 -0.029447 0.000748 0.002303 5 H -0.000149 0.000016 0.000002 0.004996 -0.000186 0.000036 6 H 0.005048 -0.000190 0.000035 -0.000185 0.000017 0.000001 7 C -0.015255 0.001589 0.000273 -0.013279 -0.009425 0.002915 8 H 0.000230 -0.000055 0.000005 0.001361 0.000486 -0.000080 9 C -0.008427 -0.010172 0.002613 -0.016947 0.001653 0.000270 10 H 0.000944 0.000476 -0.000070 0.000291 -0.000054 0.000004 11 H -0.047804 -0.000652 -0.001245 0.005333 -0.000151 -0.000126 12 H 0.005349 -0.000159 -0.000115 -0.047330 -0.000574 -0.001471 13 C 5.050748 0.356175 0.373258 0.341411 -0.029703 -0.033647 14 H 0.356175 0.610272 -0.042526 -0.029165 -0.012695 0.004538 15 H 0.373258 -0.042526 0.605945 -0.034850 0.004497 -0.011447 16 C 0.341411 -0.029165 -0.034850 5.059034 0.355858 0.372614 17 H -0.029703 -0.012695 0.004497 0.355858 0.608199 -0.041062 18 H -0.033647 0.004538 -0.011447 0.372614 -0.041062 0.602443 19 O -0.001655 0.009853 -0.000045 0.000747 -0.000171 -0.000022 20 O 0.000541 -0.000128 -0.000023 -0.001697 0.010019 -0.000034 21 C -0.001052 -0.000286 0.000015 -0.000936 -0.000249 0.000016 22 H -0.000295 -0.000845 0.000145 -0.000566 -0.000655 0.000138 23 H 0.000094 0.000174 -0.000003 0.000109 0.000175 -0.000003 19 20 21 22 23 1 C 0.000580 0.000888 -0.000196 -0.000110 0.000008 2 C -0.000625 -0.020526 0.000804 0.001605 -0.000144 3 C -0.017772 -0.000559 0.000968 0.001411 -0.000119 4 C 0.000553 0.000521 -0.000149 -0.000078 0.000006 5 H 0.000001 -0.000020 0.000000 0.000000 0.000000 6 H -0.000018 0.000001 0.000000 0.000000 0.000000 7 C -0.037627 0.233046 -0.058687 0.003780 0.003689 8 H 0.002466 -0.038548 0.005598 -0.000493 0.000083 9 C 0.239660 -0.036882 -0.060002 0.003627 0.003748 10 H -0.037987 0.002531 0.005570 -0.000469 0.000060 11 H 0.000786 -0.000013 -0.000064 0.000006 0.000001 12 H -0.000018 0.000991 -0.000092 0.000013 0.000001 13 C -0.001655 0.000541 -0.001052 -0.000295 0.000094 14 H 0.009853 -0.000128 -0.000286 -0.000845 0.000174 15 H -0.000045 -0.000023 0.000015 0.000145 -0.000003 16 C 0.000747 -0.001697 -0.000936 -0.000566 0.000109 17 H -0.000171 0.010019 -0.000249 -0.000655 0.000175 18 H -0.000022 -0.000034 0.000016 0.000138 -0.000003 19 O 8.184136 -0.045997 0.255114 -0.052823 -0.032249 20 O -0.045997 8.196604 0.257666 -0.053327 -0.032513 21 C 0.255114 0.257666 4.674795 0.357357 0.369543 22 H -0.052823 -0.053327 0.357357 0.675036 -0.070128 23 H -0.032249 -0.032513 0.369543 -0.070128 0.603646 Mulliken charges: 1 1 C -0.109171 2 C -0.156591 3 C -0.156867 4 C -0.106320 5 H 0.119859 6 H 0.120191 7 C 0.077960 8 H 0.159074 9 C 0.080559 10 H 0.159856 11 H 0.122387 12 H 0.123804 13 C -0.277613 14 H 0.143017 15 H 0.143352 16 C -0.275740 17 H 0.142896 18 H 0.144016 19 O -0.466887 20 O -0.472541 21 C 0.194267 22 H 0.136671 23 H 0.153824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010688 2 C -0.032788 3 C -0.034480 4 C 0.013871 7 C 0.237034 9 C 0.240415 13 C 0.008755 16 C 0.011172 19 O -0.466887 20 O -0.472541 21 C 0.484762 APT charges: 1 1 C -0.475052 2 C -0.645769 3 C -0.646712 4 C -0.461502 5 H 0.595325 6 H 0.597618 7 C -0.412032 8 H 0.520473 9 C -0.416708 10 H 0.521520 11 H 0.488823 12 H 0.483101 13 C -0.861296 14 H 0.336917 15 H 0.548765 16 C -0.856464 17 H 0.339695 18 H 0.546611 19 O -0.288936 20 O -0.305968 21 C -0.592825 22 H 0.311792 23 H 0.672625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.120273 2 C -0.162668 3 C -0.157890 4 C 0.136116 7 C 0.108441 9 C 0.104812 13 C 0.024386 16 C 0.029842 19 O -0.288936 20 O -0.305968 21 C 0.391593 Electronic spatial extent (au): = 1445.3780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0399 Y= -0.0007 Z= -0.1206 Tot= 0.1271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.4976 YY= -66.6658 ZZ= -61.5168 XY= 0.0650 XZ= -2.4570 YZ= -0.2117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9375 YY= -2.1057 ZZ= 3.0433 XY= 0.0650 XZ= -2.4570 YZ= -0.2117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.0092 YYY= 0.3835 ZZZ= -5.1449 XYY= 5.8033 XXY= -0.5974 XXZ= 2.6927 XZZ= -5.5890 YZZ= -0.1421 YYZ= -3.8000 XYZ= 0.4518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -994.5595 YYYY= -452.4574 ZZZZ= -406.5249 XXXY= 0.6619 XXXZ= -25.9885 YYYX= -0.1420 YYYZ= -0.2267 ZZZX= 3.7983 ZZZY= 0.9995 XXYY= -262.0867 XXZZ= -227.1510 YYZZ= -138.6680 XXYZ= -0.7426 YYXZ= -2.8241 ZZXY= -0.0308 N-N= 6.528553751391D+02 E-N=-2.470498069441D+03 KE= 4.956656306761D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 210.064 1.518 167.616 1.838 -0.077 126.870 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 -0.000010886 0.000013043 -0.000014920 2 6 -0.023711123 -0.008055254 -0.013169141 3 6 -0.023435821 0.008219254 -0.012395042 4 6 0.000004689 -0.000021879 -0.000000875 5 1 -0.000000057 0.000000495 0.000000935 6 1 -0.000001612 -0.000000300 0.000002646 7 6 0.023733769 0.008032872 0.013169515 8 1 -0.000006070 -0.000000618 -0.000000417 9 6 0.023459723 -0.008214905 0.012390980 10 1 -0.000006261 0.000000960 -0.000005090 11 1 -0.000006783 0.000000341 0.000004521 12 1 -0.000007191 0.000001802 -0.000004152 13 6 0.000001518 0.000009992 0.000007246 14 1 -0.000002719 0.000000489 0.000000689 15 1 0.000003327 -0.000000001 -0.000003553 16 6 -0.000006602 -0.000000043 0.000007419 17 1 -0.000001126 0.000003799 -0.000007318 18 1 -0.000003954 -0.000001724 0.000002953 19 8 -0.000007242 0.000006351 0.000008499 20 8 0.000004346 0.000024101 0.000023364 21 6 0.000004893 -0.000017313 -0.000015273 22 1 -0.000000779 0.000000952 0.000002349 23 1 -0.000004040 -0.000002415 -0.000005335 ------------------------------------------------------------------- Cartesian Forces: Max 0.023733769 RMS 0.006749772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027713240 RMS 0.003133932 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 --- -0.04202 -0.00131 0.00235 0.00402 0.00472 Eigenvalues --- 0.01323 0.01453 0.01656 0.01896 0.02160 Eigenvalues --- 0.02538 0.02692 0.02888 0.03004 0.03609 Eigenvalues --- 0.03776 0.04111 0.04357 0.04504 0.04774 Eigenvalues --- 0.04862 0.05261 0.06416 0.06727 0.07281 Eigenvalues --- 0.07653 0.08266 0.08343 0.08528 0.08903 Eigenvalues --- 0.09992 0.10225 0.10675 0.11451 0.11709 Eigenvalues --- 0.11781 0.13285 0.15191 0.18420 0.18879 Eigenvalues --- 0.23576 0.24690 0.26876 0.27013 0.28448 Eigenvalues --- 0.31637 0.32292 0.32373 0.32636 0.32842 Eigenvalues --- 0.33574 0.33834 0.33884 0.34755 0.35190 Eigenvalues --- 0.35358 0.35381 0.35994 0.36275 0.36530 Eigenvalues --- 0.36702 0.40830 0.46246 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 -0.60549 -0.60128 0.13823 0.12034 -0.11889 D34 D6 D63 D67 D33 1 -0.11313 0.11233 -0.10925 0.10599 -0.10350 RFO step: Lambda0=1.881622409D-02 Lambda=-6.37769360D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.02848416 RMS(Int)= 0.00385703 Iteration 2 RMS(Cart)= 0.00621472 RMS(Int)= 0.00059005 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00059002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70733 -0.00042 0.00000 -0.03709 -0.03695 2.67039 R2 2.59598 -0.00093 0.00000 0.01672 0.01709 2.61306 R3 2.05580 0.00000 0.00000 0.00075 0.00075 2.05655 R4 3.95968 -0.02771 0.00000 0.24853 0.24798 4.20765 R5 2.05911 0.00000 0.00000 -0.00174 -0.00174 2.05737 R6 2.87875 -0.00033 0.00000 -0.01033 -0.00983 2.86892 R7 2.69686 -0.00046 0.00000 -0.01946 -0.01925 2.67761 R8 4.15740 -0.02728 0.00000 -0.06601 -0.06571 4.09169 R9 2.05779 0.00000 0.00000 0.00061 0.00061 2.05840 R10 2.87236 -0.00035 0.00000 0.00002 -0.00042 2.87194 R11 2.05659 0.00000 0.00000 -0.00050 -0.00050 2.05609 R12 2.04868 0.00000 0.00000 -0.00599 -0.00599 2.04269 R13 2.73958 0.00181 0.00000 -0.03787 -0.03806 2.70152 R14 2.64419 0.00000 0.00000 -0.01444 -0.01425 2.62994 R15 2.04592 0.00000 0.00000 -0.00176 -0.00176 2.04416 R16 2.62929 -0.00001 0.00000 0.00941 0.00937 2.63866 R17 2.07126 0.00000 0.00000 -0.00062 -0.00062 2.07064 R18 2.07644 0.00000 0.00000 -0.00081 -0.00081 2.07564 R19 2.94351 -0.00093 0.00000 0.00033 0.00041 2.94391 R20 2.07079 0.00000 0.00000 0.00002 0.00002 2.07082 R21 2.07488 0.00000 0.00000 0.00182 0.00182 2.07669 R22 2.68547 0.00003 0.00000 -0.00129 -0.00152 2.68395 R23 2.68004 0.00005 0.00000 0.00651 0.00634 2.68638 R24 2.07720 0.00000 0.00000 -0.00038 -0.00038 2.07683 R25 2.07081 0.00000 0.00000 0.00051 0.00051 2.07132 A1 2.04762 -0.00052 0.00000 0.01039 0.01048 2.05810 A2 2.10561 0.00027 0.00000 -0.00377 -0.00394 2.10167 A3 2.11433 0.00017 0.00000 -0.00966 -0.00971 2.10461 A4 1.78220 -0.00049 0.00000 -0.04111 -0.04051 1.74169 A5 2.05124 -0.00035 0.00000 0.02030 0.01849 2.06973 A6 2.03588 0.00086 0.00000 0.03351 0.03091 2.06679 A7 1.77900 0.00079 0.00000 -0.01111 -0.01058 1.76842 A8 1.74794 -0.00051 0.00000 -0.05746 -0.05677 1.69117 A9 1.99634 -0.00037 0.00000 0.01719 0.01483 2.01117 A10 1.74738 -0.00054 0.00000 0.01361 0.01406 1.76144 A11 2.06153 -0.00036 0.00000 0.00201 0.00228 2.06382 A12 2.05300 0.00089 0.00000 0.00953 0.00871 2.06170 A13 1.78745 0.00088 0.00000 -0.02404 -0.02447 1.76298 A14 1.70988 -0.00056 0.00000 -0.00303 -0.00283 1.70705 A15 2.00878 -0.00038 0.00000 -0.00376 -0.00356 2.00522 A16 2.05520 -0.00052 0.00000 0.00042 0.00045 2.05565 A17 2.11213 0.00017 0.00000 -0.00608 -0.00637 2.10576 A18 2.10238 0.00027 0.00000 0.00010 -0.00016 2.10222 A19 1.71738 -0.00052 0.00000 -0.06342 -0.06170 1.65568 A20 1.88464 0.00135 0.00000 -0.03038 -0.03069 1.85394 A21 1.92320 -0.00055 0.00000 -0.00832 -0.00803 1.91517 A22 2.11268 -0.00021 0.00000 0.04696 0.04428 2.15696 A23 1.94838 0.00025 0.00000 0.02358 0.02095 1.96934 A24 1.86806 -0.00033 0.00000 0.01799 0.01743 1.88550 A25 1.84535 0.00130 0.00000 0.03170 0.03143 1.87678 A26 1.69186 -0.00051 0.00000 -0.02866 -0.02910 1.66276 A27 1.93159 -0.00052 0.00000 -0.02417 -0.02405 1.90754 A28 2.13462 -0.00017 0.00000 0.01400 0.01421 2.14884 A29 1.88014 -0.00033 0.00000 -0.00077 -0.00035 1.87979 A30 1.96279 0.00025 0.00000 0.00271 0.00209 1.96488 A31 1.90717 0.00018 0.00000 0.00081 0.00103 1.90820 A32 1.89334 0.00013 0.00000 -0.00606 -0.00598 1.88736 A33 1.95333 -0.00048 0.00000 0.00469 0.00417 1.95750 A34 1.84828 -0.00008 0.00000 -0.00041 -0.00049 1.84779 A35 1.94772 -0.00027 0.00000 0.00120 0.00142 1.94914 A36 1.91032 0.00056 0.00000 -0.00076 -0.00069 1.90964 A37 1.95472 -0.00052 0.00000 0.00323 0.00370 1.95842 A38 1.90835 0.00018 0.00000 0.00174 0.00150 1.90985 A39 1.88731 0.00015 0.00000 -0.00007 -0.00014 1.88717 A40 1.94713 -0.00023 0.00000 0.00121 0.00105 1.94818 A41 1.91141 0.00054 0.00000 -0.00271 -0.00284 1.90857 A42 1.85113 -0.00008 0.00000 -0.00384 -0.00376 1.84737 A43 1.87398 0.00023 0.00000 -0.00303 -0.00328 1.87071 A44 1.87574 0.00023 0.00000 -0.00570 -0.00536 1.87038 A45 1.86846 0.00007 0.00000 -0.00008 -0.00031 1.86814 A46 1.92222 0.00014 0.00000 0.00195 0.00198 1.92420 A47 1.91005 -0.00018 0.00000 0.00425 0.00432 1.91438 A48 1.92725 0.00014 0.00000 -0.00581 -0.00578 1.92147 A49 1.91296 -0.00018 0.00000 -0.00032 -0.00024 1.91272 A50 1.92212 0.00000 0.00000 0.00009 0.00007 1.92220 D1 -1.13282 0.00097 0.00000 0.01497 0.01508 -1.11773 D2 -3.06145 0.00048 0.00000 0.04591 0.04619 -3.01525 D3 0.75248 0.00041 0.00000 -0.06463 -0.06535 0.68713 D4 1.82186 0.00049 0.00000 -0.00400 -0.00393 1.81793 D5 -0.10677 0.00000 0.00000 0.02694 0.02718 -0.07959 D6 -2.57602 -0.00007 0.00000 -0.08360 -0.08437 -2.66039 D7 -0.01510 0.00000 0.00000 0.02317 0.02274 0.00764 D8 2.95164 -0.00049 0.00000 -0.01257 -0.01262 2.93902 D9 -2.96879 0.00047 0.00000 0.04156 0.04113 -2.92766 D10 -0.00205 -0.00002 0.00000 0.00582 0.00577 0.00372 D11 -1.21839 0.00019 0.00000 -0.01447 -0.01450 -1.23289 D12 0.99096 0.00026 0.00000 -0.00671 -0.00587 0.98509 D13 3.02570 0.00034 0.00000 -0.00713 -0.00658 3.01911 D14 0.90920 -0.00008 0.00000 -0.01229 -0.01298 0.89622 D15 3.11856 0.00000 0.00000 -0.00452 -0.00435 3.11421 D16 -1.12989 0.00008 0.00000 -0.00495 -0.00506 -1.13496 D17 2.96528 -0.00040 0.00000 -0.01654 -0.01787 2.94741 D18 -1.10855 -0.00032 0.00000 -0.00878 -0.00924 -1.11779 D19 0.92618 -0.00024 0.00000 -0.00920 -0.00995 0.91623 D20 -0.72227 -0.00044 0.00000 0.06969 0.07032 -0.65195 D21 -2.88970 0.00009 0.00000 0.06462 0.06527 -2.82443 D22 1.38538 0.00002 0.00000 0.06828 0.06900 1.45438 D23 1.18306 -0.00101 0.00000 -0.00058 -0.00096 1.18210 D24 -0.98436 -0.00047 0.00000 -0.00565 -0.00602 -0.99038 D25 -2.99247 -0.00055 0.00000 -0.00199 -0.00229 -2.99476 D26 3.07083 -0.00050 0.00000 -0.03833 -0.03869 3.03214 D27 0.90340 0.00004 0.00000 -0.04340 -0.04375 0.85966 D28 -1.10470 -0.00004 0.00000 -0.03974 -0.04001 -1.14472 D29 1.10724 -0.00108 0.00000 0.02648 0.02687 1.13411 D30 -1.86052 -0.00058 0.00000 0.06266 0.06280 -1.79772 D31 3.02807 -0.00050 0.00000 0.00709 0.00733 3.03540 D32 0.06030 -0.00001 0.00000 0.04327 0.04327 0.10357 D33 -0.71866 -0.00038 0.00000 0.01898 0.01893 -0.69973 D34 2.59676 0.00011 0.00000 0.05516 0.05487 2.65163 D35 -0.98190 -0.00028 0.00000 -0.00616 -0.00587 -0.98778 D36 1.22439 -0.00022 0.00000 0.00801 0.00785 1.23224 D37 -3.01312 -0.00036 0.00000 -0.01091 -0.01052 -3.02364 D38 -3.11066 0.00000 0.00000 -0.00502 -0.00488 -3.11554 D39 -0.90437 0.00006 0.00000 0.00915 0.00884 -0.89552 D40 1.14131 -0.00008 0.00000 -0.00976 -0.00952 1.13179 D41 1.11322 0.00034 0.00000 0.00657 0.00624 1.11945 D42 -2.96367 0.00040 0.00000 0.02074 0.01996 -2.94372 D43 -0.91800 0.00026 0.00000 0.00183 0.00159 -0.91641 D44 2.83722 -0.00014 0.00000 -0.00459 -0.00438 2.83284 D45 -1.43859 -0.00007 0.00000 -0.00793 -0.00764 -1.44623 D46 0.67086 0.00041 0.00000 -0.00998 -0.00988 0.66098 D47 0.98942 0.00056 0.00000 -0.02149 -0.02176 0.96765 D48 2.99679 0.00063 0.00000 -0.02483 -0.02502 2.97176 D49 -1.17695 0.00111 0.00000 -0.02688 -0.02726 -1.20421 D50 -0.89157 -0.00003 0.00000 0.00874 0.00865 -0.88292 D51 1.11580 0.00004 0.00000 0.00540 0.00539 1.12119 D52 -3.05794 0.00052 0.00000 0.00335 0.00315 -3.05479 D53 -0.00176 -0.00001 0.00000 0.00226 0.00206 0.00031 D54 -1.90519 -0.00026 0.00000 0.00773 0.00783 -1.89736 D55 2.06406 -0.00011 0.00000 -0.00982 -0.00980 2.05426 D56 1.95303 0.00024 0.00000 -0.07663 -0.07808 1.87495 D57 0.04960 -0.00001 0.00000 -0.07115 -0.07231 -0.02271 D58 -2.26434 0.00014 0.00000 -0.08870 -0.08994 -2.35428 D59 -2.07202 0.00010 0.00000 0.01835 0.01847 -2.05354 D60 2.30774 -0.00015 0.00000 0.02383 0.02424 2.33198 D61 -0.00620 0.00000 0.00000 0.00628 0.00661 0.00041 D62 -1.84629 -0.00093 0.00000 0.01146 0.01179 -1.83451 D63 2.54746 -0.00015 0.00000 0.07945 0.07903 2.62649 D64 0.19876 0.00020 0.00000 -0.01890 -0.01921 0.17955 D65 1.82124 0.00090 0.00000 0.03258 0.03232 1.85356 D66 -0.18830 -0.00019 0.00000 0.00800 0.00791 -0.18039 D67 -2.59102 0.00012 0.00000 -0.01373 -0.01415 -2.60516 D68 0.02995 0.00000 0.00000 -0.03470 -0.03448 -0.00453 D69 2.17558 -0.00032 0.00000 -0.02917 -0.02901 2.14657 D70 -2.06367 -0.00022 0.00000 -0.03487 -0.03478 -2.09845 D71 -2.11355 0.00032 0.00000 -0.04006 -0.03995 -2.15350 D72 0.03207 0.00000 0.00000 -0.03454 -0.03448 -0.00240 D73 2.07601 0.00009 0.00000 -0.04023 -0.04025 2.03576 D74 2.12952 0.00023 0.00000 -0.03980 -0.03977 2.08975 D75 -2.00804 -0.00009 0.00000 -0.03427 -0.03430 -2.04233 D76 0.03590 0.00000 0.00000 -0.03997 -0.04007 -0.00417 D77 0.31182 0.00037 0.00000 -0.02099 -0.02107 0.29074 D78 -1.78402 0.00008 0.00000 -0.01505 -0.01503 -1.79904 D79 2.38376 0.00010 0.00000 -0.01912 -0.01918 2.36458 D80 -0.31604 -0.00037 0.00000 0.02550 0.02556 -0.29049 D81 1.77657 -0.00008 0.00000 0.02451 0.02449 1.80105 D82 -2.38610 -0.00010 0.00000 0.02066 0.02071 -2.36539 Item Value Threshold Converged? Maximum Force 0.027713 0.000450 NO RMS Force 0.003134 0.000300 NO Maximum Displacement 0.147281 0.001800 NO RMS Displacement 0.030288 0.001200 NO Predicted change in Energy= 4.462602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087378 0.740591 -0.722721 2 6 0 1.129554 1.371279 0.102916 3 6 0 1.129597 -1.331916 0.007682 4 6 0 2.092493 -0.641389 -0.769295 5 1 0 2.663415 1.320983 -1.440826 6 1 0 2.674846 -1.168885 -1.521917 7 6 0 -0.738240 0.727249 -0.923871 8 1 0 -0.583247 1.348916 -1.794476 9 6 0 -0.703941 -0.701558 -0.956165 10 1 0 -0.539637 -1.268481 -1.862656 11 1 0 1.059931 -2.413614 -0.099850 12 1 0 1.035572 2.454985 0.057677 13 6 0 0.822052 -0.806413 1.400141 14 1 0 -0.130475 -1.225121 1.743672 15 1 0 1.585829 -1.193458 2.088093 16 6 0 0.818702 0.750537 1.453056 17 1 0 -0.136867 1.139975 1.821926 18 1 0 1.578657 1.092208 2.169571 19 8 0 -1.795585 -1.169212 -0.221782 20 8 0 -1.844443 1.114746 -0.173540 21 6 0 -2.354125 -0.053273 0.456399 22 1 0 -2.063699 -0.067908 1.516239 23 1 0 -3.446138 -0.073829 0.364122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413108 0.000000 3 C 2.397106 2.704873 0.000000 4 C 1.382774 2.395587 1.416929 0.000000 5 H 1.088278 2.176787 3.389491 2.151235 0.000000 6 H 2.151727 3.388281 2.180378 1.088038 2.491215 7 C 2.832800 2.226594 2.932025 3.148033 3.491563 8 H 2.941251 2.556225 3.656292 3.488825 3.265986 9 C 3.150516 2.963108 2.165228 2.803317 3.957860 10 H 3.498146 3.690258 2.507694 2.918354 4.140387 11 H 3.375296 3.790960 1.089260 2.157573 4.279789 12 H 2.157421 1.088714 3.788399 3.374685 2.486231 13 C 2.915616 2.553369 1.519763 2.519465 3.998441 14 H 3.855644 3.319796 2.147754 3.405486 4.942621 15 H 3.448590 3.275209 2.134345 2.954006 4.465073 16 C 2.518659 1.518166 2.553894 2.915278 3.478927 17 H 3.403234 2.147630 3.317478 3.854572 4.303475 18 H 2.957666 2.133222 3.278994 3.450553 3.776772 19 O 4.356109 3.887925 2.938676 3.961757 5.250697 20 O 3.987581 2.997814 3.855374 4.351827 4.687145 21 C 4.663420 3.780253 3.737994 4.649797 5.537485 22 H 4.785191 3.776983 3.751080 4.777706 5.746204 23 H 5.697746 4.805571 4.758906 5.681830 6.521501 6 7 8 9 10 6 H 0.000000 7 C 3.949954 0.000000 8 H 4.126595 1.080946 0.000000 9 C 3.457553 1.429584 2.218508 0.000000 10 H 3.234027 2.214429 2.618648 1.081722 0.000000 11 H 2.485876 3.711799 4.441669 2.603009 2.641483 12 H 4.279576 2.663628 2.697116 3.744001 4.475842 13 C 3.478887 3.191811 4.101937 2.809239 3.565606 14 H 4.305469 3.361088 4.398768 2.809288 3.629723 15 H 3.770774 4.261730 5.122783 3.840901 4.486831 16 C 3.997489 2.841548 3.587476 3.198651 4.112841 17 H 4.941442 2.841020 3.649832 3.380918 4.420297 18 H 4.465563 3.882086 4.522544 4.265920 5.130193 19 O 4.655654 2.281989 3.206883 1.396319 2.068750 20 O 5.239949 1.391703 2.067095 2.283025 3.199281 21 C 5.518050 2.263944 3.188821 2.266874 3.185453 22 H 5.735534 2.888469 3.893580 2.891926 3.896289 23 H 6.497903 3.103766 3.857446 3.107546 3.851425 11 12 13 14 15 11 H 0.000000 12 H 4.871208 0.000000 13 C 2.211256 3.533344 0.000000 14 H 2.495627 4.212533 1.095736 0.000000 15 H 2.559774 4.211474 1.098380 1.750809 0.000000 16 C 3.532925 2.213428 1.557852 2.211022 2.184233 17 H 4.213495 2.493279 2.210397 2.366399 2.912634 18 H 4.208341 2.571420 2.183858 2.910762 2.287129 19 O 3.117271 4.607424 3.100690 2.576572 4.095128 20 O 4.570574 3.184994 3.643832 3.476832 4.712702 21 C 4.187649 4.235609 3.397936 2.823990 4.414260 22 H 4.227428 4.254160 2.981011 2.264558 3.861727 23 H 5.098482 5.155049 4.452803 3.771240 5.435654 16 17 18 19 20 16 C 0.000000 17 H 1.095828 0.000000 18 H 1.098938 1.751046 0.000000 19 O 3.650344 3.501490 4.713608 0.000000 20 O 3.141783 2.626468 4.148288 2.284989 0.000000 21 C 3.421442 2.864391 4.440029 1.420287 1.421572 22 H 2.997012 2.294582 3.878076 2.074963 2.074150 23 H 4.478193 3.814418 5.465149 2.065786 2.065725 21 22 23 21 C 0.000000 22 H 1.099010 0.000000 23 H 1.096098 1.799596 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 2.101834 0.666423 -0.746850 2 6 0 1.154402 1.352548 0.045916 3 6 0 1.097946 -1.351637 0.069094 4 6 0 2.078056 -0.716076 -0.732865 5 1 0 2.692635 1.202626 -1.486977 6 1 0 2.652000 -1.288099 -1.458954 7 6 0 -0.722666 0.703184 -0.960396 8 1 0 -0.551374 1.282703 -1.856645 9 6 0 -0.718306 -0.726068 -0.929959 10 1 0 -0.562569 -1.335505 -1.809990 11 1 0 1.005948 -2.435322 0.008688 12 1 0 1.083404 2.434950 -0.047152 13 6 0 0.796310 -0.759270 1.435768 14 1 0 -0.166093 -1.142559 1.792851 15 1 0 1.549197 -1.131610 2.143555 16 6 0 0.825509 0.798233 1.420468 17 1 0 -0.123032 1.223312 1.767479 18 1 0 1.589794 1.155082 2.124877 19 8 0 -1.822287 -1.138203 -0.180908 20 8 0 -1.823276 1.146195 -0.232910 21 6 0 -2.359767 0.017808 0.445166 22 1 0 -2.073684 0.043618 1.505974 23 1 0 -3.451618 0.015996 0.348787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9120169 1.0280554 0.9660989 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 652.6439983682 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= 1.06D-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= 0.999698 0.023005 0.001817 0.008494 Ang= 2.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.493086854 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0096 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 0.000552003 -0.000155130 -0.000830225 2 6 -0.017474418 -0.005268929 -0.008637925 3 6 -0.017207679 0.005742182 -0.008698918 4 6 0.000808874 -0.000388969 0.000114913 5 1 0.000073372 0.000028939 0.000076165 6 1 0.000057844 -0.000045103 0.000043704 7 6 0.016240168 0.006271264 0.008646783 8 1 0.000118523 0.000058244 -0.000166245 9 6 0.016824909 -0.006890707 0.008634924 10 1 -0.000566239 0.000216257 -0.000273333 11 1 0.000143871 -0.000007544 0.000057137 12 1 0.000242332 0.000155955 0.000094518 13 6 0.000606941 -0.000081998 0.000358792 14 1 0.000096558 -0.000023121 0.000001090 15 1 0.000075934 0.000067463 -0.000002832 16 6 0.000249667 0.000010808 0.000417896 17 1 -0.000038593 0.000054774 -0.000038899 18 1 -0.000096899 -0.000043604 0.000042921 19 8 -0.000068370 -0.000023890 -0.000099334 20 8 -0.000432922 0.000207806 0.000491714 21 6 -0.000114503 0.000130299 -0.000205565 22 1 -0.000094521 -0.000017041 0.000046653 23 1 0.000003148 0.000002048 -0.000073933 ------------------------------------------------------------------- Cartesian Forces: Max 0.017474418 RMS 0.004814313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018762899 RMS 0.002121210 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 --- -0.04310 -0.00021 0.00240 0.00402 0.00472 Eigenvalues --- 0.01329 0.01453 0.01662 0.01896 0.02159 Eigenvalues --- 0.02539 0.02690 0.02900 0.03012 0.03590 Eigenvalues --- 0.03774 0.04110 0.04354 0.04498 0.04765 Eigenvalues --- 0.04860 0.05243 0.06415 0.06720 0.07281 Eigenvalues --- 0.07646 0.08263 0.08342 0.08527 0.08893 Eigenvalues --- 0.09990 0.10224 0.10675 0.11450 0.11706 Eigenvalues --- 0.11771 0.13279 0.15177 0.18409 0.18873 Eigenvalues --- 0.23570 0.24685 0.26874 0.27010 0.28447 Eigenvalues --- 0.31637 0.32291 0.32371 0.32636 0.32842 Eigenvalues --- 0.33573 0.33832 0.33883 0.34754 0.35190 Eigenvalues --- 0.35357 0.35381 0.35993 0.36275 0.36528 Eigenvalues --- 0.36702 0.40828 0.46240 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 -0.60355 -0.60001 0.13600 0.12697 -0.12047 D6 D34 D63 D67 D3 1 0.11490 -0.11272 -0.11222 0.10664 0.10627 RFO step: Lambda0=1.032484540D-02 Lambda=-2.93303766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.02733086 RMS(Int)= 0.00403516 Iteration 2 RMS(Cart)= 0.00660071 RMS(Int)= 0.00056104 Iteration 3 RMS(Cart)= 0.00000927 RMS(Int)= 0.00056099 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67039 0.00073 0.00000 -0.03063 -0.03053 2.63986 R2 2.61306 -0.00041 0.00000 0.01647 0.01689 2.62995 R3 2.05655 0.00000 0.00000 0.00077 0.00077 2.05732 R4 4.20765 -0.01876 0.00000 0.25145 0.25085 4.45850 R5 2.05737 0.00013 0.00000 -0.00121 -0.00121 2.05617 R6 2.86892 0.00006 0.00000 -0.00850 -0.00813 2.86079 R7 2.67761 0.00009 0.00000 -0.01435 -0.01405 2.66355 R8 4.09169 -0.01834 0.00000 -0.07992 -0.07957 4.01212 R9 2.05840 -0.00001 0.00000 0.00071 0.00071 2.05912 R10 2.87194 0.00005 0.00000 0.00120 0.00087 2.87281 R11 2.05609 0.00002 0.00000 -0.00051 -0.00051 2.05559 R12 2.04269 0.00018 0.00000 -0.00530 -0.00530 2.03739 R13 2.70152 0.00215 0.00000 -0.03109 -0.03124 2.67028 R14 2.62994 0.00057 0.00000 -0.01325 -0.01307 2.61687 R15 2.04416 0.00003 0.00000 -0.00085 -0.00085 2.04331 R16 2.63866 0.00005 0.00000 0.01030 0.01028 2.64893 R17 2.07064 -0.00008 0.00000 -0.00078 -0.00078 2.06986 R18 2.07564 0.00003 0.00000 -0.00092 -0.00092 2.07472 R19 2.94391 -0.00052 0.00000 0.00038 0.00042 2.94433 R20 2.07082 0.00004 0.00000 0.00036 0.00036 2.07118 R21 2.07669 -0.00005 0.00000 0.00158 0.00158 2.07827 R22 2.68395 0.00022 0.00000 -0.00217 -0.00240 2.68156 R23 2.68638 0.00001 0.00000 0.00632 0.00614 2.69253 R24 2.07683 0.00002 0.00000 -0.00008 -0.00008 2.07675 R25 2.07132 0.00000 0.00000 0.00062 0.00062 2.07194 A1 2.05810 -0.00040 0.00000 0.01151 0.01159 2.06968 A2 2.10167 0.00020 0.00000 -0.00467 -0.00477 2.09690 A3 2.10461 0.00016 0.00000 -0.00821 -0.00820 2.09641 A4 1.74169 -0.00040 0.00000 -0.04115 -0.04062 1.70107 A5 2.06973 -0.00023 0.00000 0.01425 0.01286 2.08259 A6 2.06679 0.00042 0.00000 0.02787 0.02522 2.09201 A7 1.76842 0.00057 0.00000 -0.00406 -0.00373 1.76469 A8 1.69117 -0.00005 0.00000 -0.05579 -0.05514 1.63603 A9 2.01117 -0.00024 0.00000 0.01272 0.01089 2.02206 A10 1.76144 -0.00028 0.00000 0.01904 0.01941 1.78084 A11 2.06382 -0.00033 0.00000 0.00007 0.00036 2.06417 A12 2.06170 0.00047 0.00000 0.00138 0.00052 2.06222 A13 1.76298 0.00057 0.00000 -0.02244 -0.02282 1.74016 A14 1.70705 -0.00010 0.00000 0.00875 0.00899 1.71604 A15 2.00522 -0.00024 0.00000 -0.00482 -0.00449 2.00072 A16 2.05565 -0.00042 0.00000 -0.00225 -0.00209 2.05356 A17 2.10576 0.00016 0.00000 -0.00513 -0.00545 2.10031 A18 2.10222 0.00019 0.00000 0.00099 0.00068 2.10291 A19 1.65568 -0.00045 0.00000 -0.06228 -0.06053 1.59515 A20 1.85394 0.00096 0.00000 -0.03245 -0.03271 1.82124 A21 1.91517 -0.00025 0.00000 -0.00733 -0.00704 1.90813 A22 2.15696 -0.00006 0.00000 0.04170 0.03869 2.19564 A23 1.96934 0.00018 0.00000 0.02060 0.01804 1.98738 A24 1.88550 -0.00034 0.00000 0.01717 0.01652 1.90202 A25 1.87678 0.00071 0.00000 0.03149 0.03118 1.90796 A26 1.66276 -0.00012 0.00000 -0.01691 -0.01724 1.64552 A27 1.90754 -0.00003 0.00000 -0.01868 -0.01854 1.88899 A28 2.14884 -0.00013 0.00000 0.00612 0.00620 2.15504 A29 1.87979 -0.00038 0.00000 -0.00261 -0.00222 1.87757 A30 1.96488 0.00008 0.00000 -0.00177 -0.00205 1.96283 A31 1.90820 0.00005 0.00000 0.00186 0.00204 1.91024 A32 1.88736 0.00008 0.00000 -0.00732 -0.00722 1.88014 A33 1.95750 -0.00018 0.00000 0.00422 0.00376 1.96126 A34 1.84779 -0.00002 0.00000 0.00065 0.00058 1.84837 A35 1.94914 -0.00028 0.00000 0.00038 0.00058 1.94973 A36 1.90964 0.00038 0.00000 -0.00030 -0.00024 1.90940 A37 1.95842 -0.00037 0.00000 0.00316 0.00345 1.96187 A38 1.90985 0.00009 0.00000 0.00025 0.00011 1.90996 A39 1.88717 0.00016 0.00000 0.00156 0.00152 1.88869 A40 1.94818 -0.00013 0.00000 0.00118 0.00105 1.94923 A41 1.90857 0.00036 0.00000 -0.00252 -0.00257 1.90600 A42 1.84737 -0.00007 0.00000 -0.00404 -0.00400 1.84337 A43 1.87071 0.00032 0.00000 -0.00175 -0.00198 1.86872 A44 1.87038 0.00013 0.00000 -0.00444 -0.00416 1.86622 A45 1.86814 0.00021 0.00000 0.00069 0.00040 1.86855 A46 1.92420 0.00005 0.00000 0.00242 0.00251 1.92671 A47 1.91438 -0.00016 0.00000 0.00362 0.00367 1.91805 A48 1.92147 0.00011 0.00000 -0.00583 -0.00578 1.91569 A49 1.91272 -0.00019 0.00000 -0.00073 -0.00065 1.91208 A50 1.92220 -0.00001 0.00000 -0.00014 -0.00016 1.92204 D1 -1.11773 0.00054 0.00000 0.01461 0.01469 -1.10304 D2 -3.01525 0.00020 0.00000 0.04032 0.04041 -2.97484 D3 0.68713 0.00037 0.00000 -0.06713 -0.06776 0.61937 D4 1.81793 0.00032 0.00000 0.00625 0.00636 1.82429 D5 -0.07959 -0.00003 0.00000 0.03197 0.03208 -0.04751 D6 -2.66039 0.00015 0.00000 -0.07549 -0.07610 -2.73649 D7 0.00764 0.00010 0.00000 0.02783 0.02746 0.03510 D8 2.93902 -0.00027 0.00000 -0.00597 -0.00597 2.93305 D9 -2.92766 0.00032 0.00000 0.03576 0.03537 -2.89229 D10 0.00372 -0.00004 0.00000 0.00196 0.00194 0.00566 D11 -1.23289 0.00015 0.00000 -0.01562 -0.01574 -1.24863 D12 0.98509 0.00021 0.00000 -0.00742 -0.00659 0.97850 D13 3.01911 0.00021 0.00000 -0.00865 -0.00815 3.01096 D14 0.89622 -0.00005 0.00000 -0.01584 -0.01654 0.87968 D15 3.11421 0.00002 0.00000 -0.00764 -0.00739 3.10682 D16 -1.13496 0.00002 0.00000 -0.00887 -0.00895 -1.14390 D17 2.94741 -0.00017 0.00000 -0.01960 -0.02095 2.92646 D18 -1.11779 -0.00011 0.00000 -0.01140 -0.01180 -1.12959 D19 0.91623 -0.00011 0.00000 -0.01263 -0.01336 0.90287 D20 -0.65195 -0.00039 0.00000 0.07873 0.07921 -0.57274 D21 -2.82443 -0.00002 0.00000 0.07479 0.07531 -2.74912 D22 1.45438 -0.00007 0.00000 0.07860 0.07917 1.53355 D23 1.18210 -0.00078 0.00000 0.00510 0.00469 1.18679 D24 -0.99038 -0.00041 0.00000 0.00116 0.00080 -0.98958 D25 -2.99476 -0.00045 0.00000 0.00497 0.00466 -2.99010 D26 3.03214 -0.00022 0.00000 -0.02548 -0.02576 3.00638 D27 0.85966 0.00015 0.00000 -0.02941 -0.02965 0.83000 D28 -1.14472 0.00011 0.00000 -0.02561 -0.02580 -1.17052 D29 1.13411 -0.00068 0.00000 0.02662 0.02702 1.16113 D30 -1.79772 -0.00031 0.00000 0.06111 0.06127 -1.73645 D31 3.03540 -0.00030 0.00000 0.01179 0.01205 3.04745 D32 0.10357 0.00007 0.00000 0.04628 0.04631 0.14988 D33 -0.69973 -0.00055 0.00000 0.00425 0.00424 -0.69550 D34 2.65163 -0.00018 0.00000 0.03875 0.03849 2.69011 D35 -0.98778 -0.00033 0.00000 -0.00893 -0.00877 -0.99655 D36 1.23224 -0.00027 0.00000 0.00116 0.00104 1.23328 D37 -3.02364 -0.00025 0.00000 -0.01328 -0.01314 -3.03678 D38 -3.11554 -0.00007 0.00000 -0.00783 -0.00773 -3.12327 D39 -0.89552 -0.00002 0.00000 0.00225 0.00208 -0.89344 D40 1.13179 0.00000 0.00000 -0.01218 -0.01210 1.11969 D41 1.11945 0.00006 0.00000 0.00042 0.00025 1.11970 D42 -2.94372 0.00012 0.00000 0.01050 0.01006 -2.93366 D43 -0.91641 0.00014 0.00000 -0.00393 -0.00412 -0.92053 D44 2.83284 0.00017 0.00000 0.01599 0.01618 2.84902 D45 -1.44623 0.00021 0.00000 0.01379 0.01404 -1.43219 D46 0.66098 0.00062 0.00000 0.01115 0.01125 0.67223 D47 0.96765 0.00041 0.00000 -0.01204 -0.01231 0.95535 D48 2.97176 0.00045 0.00000 -0.01424 -0.01444 2.95732 D49 -1.20421 0.00087 0.00000 -0.01687 -0.01723 -1.22145 D50 -0.88292 -0.00011 0.00000 0.01023 0.01017 -0.87275 D51 1.12119 -0.00007 0.00000 0.00803 0.00803 1.12922 D52 -3.05479 0.00034 0.00000 0.00540 0.00524 -3.04954 D53 0.00031 -0.00003 0.00000 0.00385 0.00366 0.00397 D54 -1.89736 -0.00037 0.00000 -0.00234 -0.00222 -1.89958 D55 2.05426 0.00010 0.00000 -0.00286 -0.00285 2.05141 D56 1.87495 0.00011 0.00000 -0.08159 -0.08299 1.79196 D57 -0.02271 -0.00022 0.00000 -0.08779 -0.08887 -0.11158 D58 -2.35428 0.00025 0.00000 -0.08831 -0.08950 -2.44378 D59 -2.05354 -0.00008 0.00000 0.02069 0.02080 -2.03274 D60 2.33198 -0.00041 0.00000 0.01449 0.01492 2.34690 D61 0.00041 0.00006 0.00000 0.01397 0.01429 0.01470 D62 -1.83451 -0.00080 0.00000 0.00549 0.00581 -1.82870 D63 2.62649 -0.00023 0.00000 0.07335 0.07275 2.69923 D64 0.17955 0.00002 0.00000 -0.02746 -0.02774 0.15181 D65 1.85356 0.00050 0.00000 0.03037 0.03013 1.88370 D66 -0.18039 -0.00012 0.00000 0.00441 0.00434 -0.17605 D67 -2.60516 0.00037 0.00000 -0.00015 -0.00045 -2.60561 D68 -0.00453 -0.00004 0.00000 -0.05041 -0.05026 -0.05479 D69 2.14657 -0.00030 0.00000 -0.04686 -0.04676 2.09981 D70 -2.09845 -0.00024 0.00000 -0.05270 -0.05264 -2.15109 D71 -2.15350 0.00024 0.00000 -0.05625 -0.05617 -2.20967 D72 -0.00240 -0.00002 0.00000 -0.05271 -0.05267 -0.05507 D73 2.03576 0.00003 0.00000 -0.05854 -0.05855 1.97721 D74 2.08975 0.00020 0.00000 -0.05709 -0.05708 2.03267 D75 -2.04233 -0.00006 0.00000 -0.05354 -0.05358 -2.09591 D76 -0.00417 -0.00001 0.00000 -0.05938 -0.05946 -0.06363 D77 0.29074 0.00024 0.00000 -0.02215 -0.02220 0.26854 D78 -1.79904 -0.00005 0.00000 -0.01690 -0.01688 -1.81593 D79 2.36458 0.00004 0.00000 -0.02065 -0.02073 2.34385 D80 -0.29049 -0.00016 0.00000 0.03129 0.03125 -0.25923 D81 1.80105 0.00009 0.00000 0.03134 0.03126 1.83231 D82 -2.36539 0.00002 0.00000 0.02697 0.02699 -2.33840 Item Value Threshold Converged? Maximum Force 0.018763 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.149573 0.001800 NO RMS Displacement 0.029917 0.001200 NO Predicted change in Energy= 2.789364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.110299 0.746261 -0.712343 2 6 0 1.208704 1.396432 0.133754 3 6 0 1.107144 -1.312887 -0.006384 4 6 0 2.081188 -0.643750 -0.774604 5 1 0 2.675395 1.314347 -1.449350 6 1 0 2.625930 -1.170317 -1.555133 7 6 0 -0.774093 0.705630 -0.942247 8 1 0 -0.575592 1.353011 -1.781226 9 6 0 -0.695086 -0.705192 -0.949952 10 1 0 -0.518734 -1.287771 -1.843627 11 1 0 1.016409 -2.393233 -0.115604 12 1 0 1.111302 2.478710 0.078112 13 6 0 0.811428 -0.790152 1.390175 14 1 0 -0.142369 -1.200573 1.738828 15 1 0 1.577126 -1.192082 2.066588 16 6 0 0.827790 0.766420 1.456545 17 1 0 -0.137005 1.167792 1.787200 18 1 0 1.557605 1.088601 2.213562 19 8 0 -1.771148 -1.193542 -0.195947 20 8 0 -1.865951 1.091380 -0.182855 21 6 0 -2.359685 -0.080861 0.459170 22 1 0 -2.078373 -0.069159 1.521460 23 1 0 -3.450657 -0.122653 0.358271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396952 0.000000 3 C 2.396829 2.714841 0.000000 4 C 1.391710 2.397641 1.409492 0.000000 5 H 1.088685 2.159662 3.382887 2.154648 0.000000 6 H 2.156257 3.383647 2.173858 1.087769 2.487407 7 C 2.893826 2.359337 2.913641 3.162525 3.539302 8 H 2.953755 2.617775 3.617828 3.472582 3.268111 9 C 3.167548 3.035730 2.123122 2.782484 3.960818 10 H 3.511254 3.754866 2.453481 2.883950 4.138711 11 H 3.377738 3.802724 1.089637 2.151447 4.275191 12 H 2.150394 1.088076 3.792541 3.378988 2.476947 13 C 2.910019 2.552953 1.520223 2.513960 3.995772 14 H 3.856542 3.338577 2.149340 3.401705 4.942580 15 H 3.429855 3.251459 2.129012 2.937196 4.455357 16 C 2.519784 1.513865 2.557678 2.921920 3.486847 17 H 3.387591 2.144083 3.304333 3.842512 4.290259 18 H 2.997263 2.131218 3.301245 3.493467 3.836319 19 O 4.369798 3.961841 2.886995 3.934159 5.256641 20 O 4.026168 3.105930 3.827654 4.352097 4.719910 21 C 4.694394 3.875783 3.708576 4.643317 5.562471 22 H 4.816612 3.857273 3.745488 4.785813 5.773916 23 H 5.729351 4.905882 4.724741 5.670649 6.546830 6 7 8 9 10 6 H 0.000000 7 C 3.931281 0.000000 8 H 4.082652 1.078142 0.000000 9 C 3.407599 1.413054 2.222948 0.000000 10 H 3.160053 2.202576 2.642131 1.081273 0.000000 11 H 2.481597 3.673172 4.398080 2.544569 2.562181 12 H 4.275159 2.782024 2.751353 3.802261 4.531719 13 C 3.480199 3.192403 4.071211 2.784421 3.531916 14 H 4.302857 3.349754 4.370270 2.789344 3.603226 15 H 3.770587 4.264110 5.090910 3.807824 4.437518 16 C 4.006802 2.885122 3.577252 3.205623 4.113874 17 H 4.926637 2.840661 3.600045 3.363261 4.399819 18 H 4.521846 3.942412 4.536383 4.277865 5.139952 19 O 4.602415 2.271110 3.229148 1.401756 2.071779 20 O 5.213005 1.384786 2.070813 2.277506 3.198987 21 C 5.486410 2.257575 3.202867 2.268547 3.185688 22 H 5.727865 2.893319 3.897262 2.902740 3.904010 23 H 6.456286 3.088915 3.875698 3.105475 3.847340 11 12 13 14 15 11 H 0.000000 12 H 4.876716 0.000000 13 C 2.208904 3.535095 0.000000 14 H 2.490808 4.226913 1.095323 0.000000 15 H 2.553258 4.200684 1.097895 1.750474 0.000000 16 C 3.534209 2.216393 1.558072 2.211323 2.183892 17 H 4.199038 2.489530 2.211492 2.368865 2.930069 18 H 4.223869 2.586839 2.182763 2.890605 2.285497 19 O 3.035817 4.676437 3.057484 2.529096 4.041040 20 O 4.522726 3.294969 3.630833 3.452050 4.704144 21 C 4.132244 4.329476 3.380211 2.794239 4.395121 22 H 4.202258 4.330002 2.981278 2.252877 3.862744 23 H 5.033366 5.258997 4.435736 3.743343 5.416699 16 17 18 19 20 16 C 0.000000 17 H 1.096020 0.000000 18 H 1.099775 1.749216 0.000000 19 O 3.650570 3.489870 4.700479 0.000000 20 O 3.170090 2.622253 4.178942 2.286926 0.000000 21 C 3.445669 2.874562 4.448673 1.419019 1.424823 22 H 3.024596 2.317234 3.878111 2.075599 2.072839 23 H 4.505748 3.832412 5.476489 2.067538 2.068330 21 22 23 21 C 0.000000 22 H 1.098969 0.000000 23 H 1.096425 1.799732 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 2.137791 0.585483 -0.769805 2 6 0 1.261474 1.354612 -0.000401 3 6 0 1.044227 -1.348396 0.129652 4 6 0 2.049266 -0.801300 -0.693301 5 1 0 2.729793 1.052555 -1.555051 6 1 0 2.574101 -1.425896 -1.412794 7 6 0 -0.744714 0.644159 -1.018703 8 1 0 -0.515139 1.195370 -1.916396 9 6 0 -0.726339 -0.762429 -0.884933 10 1 0 -0.571491 -1.438434 -1.714506 11 1 0 0.907629 -2.429435 0.128018 12 1 0 1.210872 2.429041 -0.164572 13 6 0 0.765485 -0.676515 1.464552 14 1 0 -0.206486 -1.009260 1.844402 15 1 0 1.510422 -1.040797 2.184095 16 6 0 0.848408 0.876792 1.375409 17 1 0 -0.099612 1.349701 1.656257 18 1 0 1.588263 1.241919 2.102597 19 8 0 -1.825478 -1.126913 -0.095019 20 8 0 -1.822116 1.149810 -0.310780 21 6 0 -2.368379 0.069634 0.440843 22 1 0 -2.091201 0.175643 1.498986 23 1 0 -3.459715 0.064166 0.335466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9126033 1.0220678 0.9603870 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 652.1230443597 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= 1.07D-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= 0.999535 0.029109 0.000530 0.009106 Ang= 3.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.490147874 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0095 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 0.001053270 -0.000790027 -0.002149533 2 6 -0.012906790 -0.002666487 -0.005021969 3 6 -0.010551820 0.003296064 -0.005084130 4 6 0.001082476 -0.000387531 0.000008883 5 1 0.000222554 -0.000003393 0.000170414 6 1 0.000195519 -0.000077433 0.000098385 7 6 0.010339168 0.005220236 0.005128424 8 1 0.000551817 0.000366375 -0.000263691 9 6 0.010233913 -0.006316946 0.005162572 10 1 -0.000729387 0.000262956 -0.000384020 11 1 0.000205797 0.000008634 0.000065947 12 1 0.000675968 0.000358716 0.000324670 13 6 0.000762991 0.000010404 0.000430569 14 1 0.000123255 0.000009158 0.000063124 15 1 0.000139407 0.000115951 0.000043048 16 6 0.000070245 -0.000060895 0.000879886 17 1 -0.000118387 0.000011549 -0.000030828 18 1 -0.000182137 -0.000033718 -0.000003685 19 8 -0.000005981 -0.000055252 -0.000342356 20 8 -0.000896541 0.000466807 0.001082820 21 6 -0.000163223 0.000320955 -0.000127699 22 1 -0.000117253 -0.000062814 0.000066607 23 1 0.000015138 0.000006692 -0.000117439 ------------------------------------------------------------------- Cartesian Forces: Max 0.012906790 RMS 0.003168371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012004726 RMS 0.001328228 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04244 0.00087 0.00284 0.00397 0.00478 Eigenvalues --- 0.01328 0.01452 0.01671 0.01898 0.02158 Eigenvalues --- 0.02537 0.02685 0.02906 0.03036 0.03556 Eigenvalues --- 0.03770 0.04109 0.04348 0.04480 0.04739 Eigenvalues --- 0.04854 0.05210 0.06410 0.06706 0.07281 Eigenvalues --- 0.07629 0.08252 0.08335 0.08521 0.08862 Eigenvalues --- 0.09986 0.10222 0.10675 0.11449 0.11701 Eigenvalues --- 0.11745 0.13260 0.15140 0.18371 0.18864 Eigenvalues --- 0.23556 0.24665 0.26866 0.27000 0.28442 Eigenvalues --- 0.31662 0.32287 0.32365 0.32643 0.32849 Eigenvalues --- 0.33575 0.33836 0.33881 0.34761 0.35196 Eigenvalues --- 0.35356 0.35381 0.35993 0.36277 0.36525 Eigenvalues --- 0.36703 0.40826 0.46231 Eigenvectors required to have negative eigenvalues: R8 R4 D58 R13 D60 1 -0.61862 -0.58404 0.13074 0.13032 -0.12362 D6 D34 D63 D67 D3 1 0.11435 -0.11259 -0.11220 0.10953 0.10849 RFO step: Lambda0=4.626419007D-03 Lambda=-1.33983258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02890961 RMS(Int)= 0.00415420 Iteration 2 RMS(Cart)= 0.00680962 RMS(Int)= 0.00045833 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00045827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63986 0.00228 0.00000 -0.01957 -0.01954 2.62032 R2 2.62995 -0.00014 0.00000 0.02119 0.02142 2.65137 R3 2.05732 0.00000 0.00000 -0.00026 -0.00026 2.05706 R4 4.45850 -0.01200 0.00000 0.02356 0.02365 4.48215 R5 2.05617 0.00028 0.00000 0.00115 0.00115 2.05731 R6 2.86079 0.00048 0.00000 -0.00087 -0.00127 2.85952 R7 2.66355 0.00058 0.00000 -0.03577 -0.03559 2.62796 R8 4.01212 -0.01040 0.00000 0.25387 0.25355 4.26567 R9 2.05912 -0.00003 0.00000 -0.00107 -0.00107 2.05804 R10 2.87281 0.00047 0.00000 -0.00642 -0.00590 2.86691 R11 2.05559 0.00006 0.00000 0.00072 0.00072 2.05631 R12 2.03739 0.00053 0.00000 -0.00165 -0.00165 2.03574 R13 2.67028 0.00299 0.00000 -0.03510 -0.03516 2.63513 R14 2.61687 0.00120 0.00000 0.00675 0.00677 2.62364 R15 2.04331 0.00006 0.00000 -0.00491 -0.00491 2.03840 R16 2.64893 -0.00008 0.00000 -0.01129 -0.01110 2.63783 R17 2.06986 -0.00009 0.00000 0.00017 0.00017 2.07003 R18 2.07472 0.00008 0.00000 0.00167 0.00167 2.07639 R19 2.94433 -0.00026 0.00000 -0.00039 -0.00023 2.94410 R20 2.07118 0.00010 0.00000 -0.00012 -0.00012 2.07106 R21 2.07827 -0.00013 0.00000 -0.00067 -0.00067 2.07761 R22 2.68156 0.00058 0.00000 0.00495 0.00471 2.68626 R23 2.69253 0.00008 0.00000 0.00071 0.00042 2.69294 R24 2.07675 0.00003 0.00000 -0.00004 -0.00004 2.07671 R25 2.07194 0.00000 0.00000 0.00111 0.00111 2.07305 A1 2.06968 -0.00035 0.00000 0.00378 0.00347 2.07315 A2 2.09690 0.00022 0.00000 -0.00267 -0.00271 2.09419 A3 2.09641 0.00015 0.00000 -0.00680 -0.00682 2.08959 A4 1.70107 -0.00026 0.00000 0.00368 0.00420 1.70526 A5 2.08259 -0.00011 0.00000 -0.00015 -0.00009 2.08250 A6 2.09201 0.00011 0.00000 0.01869 0.01789 2.10990 A7 1.76469 0.00040 0.00000 -0.01686 -0.01723 1.74746 A8 1.63603 0.00019 0.00000 -0.02163 -0.02151 1.61452 A9 2.02206 -0.00014 0.00000 -0.00326 -0.00333 2.01873 A10 1.78084 -0.00010 0.00000 -0.03499 -0.03454 1.74630 A11 2.06417 -0.00031 0.00000 0.01390 0.01284 2.07701 A12 2.06222 0.00027 0.00000 0.02568 0.02390 2.08612 A13 1.74016 0.00040 0.00000 -0.00529 -0.00510 1.73506 A14 1.71604 -0.00002 0.00000 -0.04496 -0.04448 1.67156 A15 2.00072 -0.00012 0.00000 0.00981 0.00846 2.00919 A16 2.05356 -0.00026 0.00000 0.00747 0.00734 2.06090 A17 2.10031 0.00009 0.00000 -0.01000 -0.01003 2.09028 A18 2.10291 0.00014 0.00000 -0.00280 -0.00290 2.10001 A19 1.59515 -0.00056 0.00000 -0.04808 -0.04813 1.54702 A20 1.82124 0.00081 0.00000 0.02154 0.02128 1.84251 A21 1.90813 -0.00013 0.00000 -0.02671 -0.02653 1.88160 A22 2.19564 0.00010 0.00000 0.02414 0.02411 2.21976 A23 1.98738 0.00025 0.00000 0.00775 0.00626 1.99364 A24 1.90202 -0.00041 0.00000 0.00290 0.00300 1.90501 A25 1.90796 -0.00001 0.00000 -0.02591 -0.02605 1.88191 A26 1.64552 0.00020 0.00000 -0.05600 -0.05466 1.59086 A27 1.88899 0.00042 0.00000 -0.00769 -0.00747 1.88152 A28 2.15504 -0.00002 0.00000 0.04054 0.03845 2.19348 A29 1.87757 -0.00042 0.00000 0.01464 0.01408 1.89164 A30 1.96283 0.00001 0.00000 0.01609 0.01401 1.97685 A31 1.91024 0.00001 0.00000 0.00594 0.00572 1.91596 A32 1.88014 -0.00003 0.00000 -0.00602 -0.00601 1.87413 A33 1.96126 0.00016 0.00000 0.00594 0.00624 1.96750 A34 1.84837 0.00003 0.00000 -0.00274 -0.00268 1.84569 A35 1.94973 -0.00034 0.00000 -0.00082 -0.00089 1.94884 A36 1.90940 0.00017 0.00000 -0.00308 -0.00324 1.90616 A37 1.96187 -0.00028 0.00000 0.00288 0.00218 1.96405 A38 1.90996 0.00005 0.00000 -0.00224 -0.00193 1.90803 A39 1.88869 0.00016 0.00000 -0.00012 0.00000 1.88869 A40 1.94923 0.00001 0.00000 0.00196 0.00222 1.95145 A41 1.90600 0.00013 0.00000 -0.00013 0.00003 1.90602 A42 1.84337 -0.00006 0.00000 -0.00275 -0.00286 1.84050 A43 1.86872 0.00040 0.00000 -0.00234 -0.00232 1.86640 A44 1.86622 -0.00003 0.00000 -0.00176 -0.00218 1.86404 A45 1.86855 0.00046 0.00000 0.00190 0.00135 1.86990 A46 1.92671 -0.00010 0.00000 -0.00507 -0.00493 1.92178 A47 1.91805 -0.00017 0.00000 -0.00028 -0.00016 1.91789 A48 1.91569 0.00007 0.00000 0.00045 0.00057 1.91626 A49 1.91208 -0.00025 0.00000 0.00304 0.00319 1.91527 A50 1.92204 0.00000 0.00000 0.00006 0.00005 1.92209 D1 -1.10304 0.00007 0.00000 -0.02523 -0.02550 -1.12854 D2 -2.97484 -0.00021 0.00000 -0.00746 -0.00764 -2.98248 D3 0.61937 0.00016 0.00000 -0.04430 -0.04440 0.57497 D4 1.82429 0.00018 0.00000 -0.05586 -0.05597 1.76832 D5 -0.04751 -0.00009 0.00000 -0.03809 -0.03811 -0.08562 D6 -2.73649 0.00028 0.00000 -0.07493 -0.07487 -2.81136 D7 0.03510 0.00015 0.00000 -0.01644 -0.01629 0.01881 D8 2.93305 0.00001 0.00000 -0.04095 -0.04074 2.89232 D9 -2.89229 0.00002 0.00000 0.01366 0.01359 -2.87871 D10 0.00566 -0.00012 0.00000 -0.01085 -0.01086 -0.00520 D11 -1.24863 0.00004 0.00000 -0.01070 -0.01051 -1.25915 D12 0.97850 0.00014 0.00000 0.00330 0.00307 0.98157 D13 3.01096 0.00002 0.00000 0.00554 0.00498 3.01595 D14 0.87968 -0.00005 0.00000 -0.01437 -0.01404 0.86564 D15 3.10682 0.00005 0.00000 -0.00037 -0.00046 3.10636 D16 -1.14390 -0.00006 0.00000 0.00187 0.00146 -1.14245 D17 2.92646 -0.00007 0.00000 -0.02619 -0.02529 2.90117 D18 -1.12959 0.00003 0.00000 -0.01219 -0.01171 -1.14130 D19 0.90287 -0.00009 0.00000 -0.00995 -0.00979 0.89308 D20 -0.57274 -0.00017 0.00000 0.05528 0.05531 -0.51743 D21 -2.74912 -0.00003 0.00000 0.05235 0.05232 -2.69680 D22 1.53355 -0.00008 0.00000 0.05684 0.05671 1.59026 D23 1.18679 -0.00034 0.00000 0.04995 0.05014 1.23693 D24 -0.98958 -0.00020 0.00000 0.04702 0.04715 -0.94244 D25 -2.99010 -0.00025 0.00000 0.05151 0.05154 -2.93856 D26 3.00638 0.00018 0.00000 0.01914 0.01926 3.02564 D27 0.83000 0.00032 0.00000 0.01621 0.01627 0.84627 D28 -1.17052 0.00027 0.00000 0.02071 0.02066 -1.14985 D29 1.16113 -0.00040 0.00000 -0.00430 -0.00439 1.15674 D30 -1.73645 -0.00025 0.00000 0.02129 0.02123 -1.71521 D31 3.04745 -0.00011 0.00000 -0.02734 -0.02756 3.01989 D32 0.14988 0.00004 0.00000 -0.00175 -0.00194 0.14794 D33 -0.69550 -0.00043 0.00000 0.06143 0.06184 -0.63366 D34 2.69011 -0.00027 0.00000 0.08702 0.08746 2.77758 D35 -0.99655 -0.00038 0.00000 0.00130 0.00060 -0.99595 D36 1.23328 -0.00031 0.00000 0.00919 0.00929 1.24257 D37 -3.03678 -0.00011 0.00000 0.00233 0.00192 -3.03485 D38 -3.12327 -0.00016 0.00000 -0.00008 -0.00037 -3.12364 D39 -0.89344 -0.00008 0.00000 0.00781 0.00833 -0.88512 D40 1.11969 0.00012 0.00000 0.00095 0.00096 1.12064 D41 1.11970 -0.00013 0.00000 0.00295 0.00315 1.12285 D42 -2.93366 -0.00005 0.00000 0.01084 0.01184 -2.92181 D43 -0.92053 0.00014 0.00000 0.00398 0.00447 -0.91605 D44 2.84902 0.00027 0.00000 -0.03693 -0.03730 2.81171 D45 -1.43219 0.00030 0.00000 -0.04033 -0.04076 -1.47296 D46 0.67223 0.00059 0.00000 -0.04453 -0.04499 0.62723 D47 0.95535 0.00030 0.00000 0.02345 0.02364 0.97898 D48 2.95732 0.00033 0.00000 0.02005 0.02018 2.97750 D49 -1.22145 0.00062 0.00000 0.01584 0.01595 -1.20550 D50 -0.87275 -0.00011 0.00000 0.04982 0.04997 -0.82279 D51 1.12922 -0.00008 0.00000 0.04642 0.04651 1.17573 D52 -3.04954 0.00021 0.00000 0.04222 0.04228 -3.00727 D53 0.00397 -0.00008 0.00000 -0.00063 -0.00043 0.00353 D54 -1.89958 -0.00033 0.00000 0.07139 0.07259 -1.82698 D55 2.05141 0.00018 0.00000 -0.01553 -0.01557 2.03584 D56 1.79196 -0.00012 0.00000 -0.03598 -0.03628 1.75568 D57 -0.11158 -0.00037 0.00000 0.03605 0.03675 -0.07483 D58 -2.44378 0.00014 0.00000 -0.05087 -0.05142 -2.49520 D59 -2.03274 -0.00016 0.00000 0.01776 0.01787 -2.01487 D60 2.34690 -0.00041 0.00000 0.08979 0.09090 2.43780 D61 0.01470 0.00010 0.00000 0.00287 0.00273 0.01743 D62 -1.82870 -0.00078 0.00000 -0.04483 -0.04459 -1.87329 D63 2.69923 -0.00016 0.00000 0.02218 0.02244 2.72167 D64 0.15181 -0.00010 0.00000 -0.03187 -0.03191 0.11990 D65 1.88370 -0.00007 0.00000 0.00107 0.00085 1.88454 D66 -0.17605 -0.00005 0.00000 0.02784 0.02803 -0.14801 D67 -2.60561 0.00038 0.00000 -0.06106 -0.06053 -2.66614 D68 -0.05479 -0.00003 0.00000 -0.00833 -0.00853 -0.06332 D69 2.09981 -0.00016 0.00000 -0.00764 -0.00776 2.09205 D70 -2.15109 -0.00014 0.00000 -0.00994 -0.00995 -2.16104 D71 -2.20967 0.00010 0.00000 -0.01997 -0.02014 -2.22981 D72 -0.05507 -0.00003 0.00000 -0.01928 -0.01936 -0.07443 D73 1.97721 -0.00001 0.00000 -0.02158 -0.02155 1.95566 D74 2.03267 0.00015 0.00000 -0.01418 -0.01430 2.01837 D75 -2.09591 0.00002 0.00000 -0.01349 -0.01352 -2.10944 D76 -0.06363 0.00004 0.00000 -0.01579 -0.01571 -0.07934 D77 0.26854 0.00016 0.00000 -0.04845 -0.04848 0.22006 D78 -1.81593 -0.00014 0.00000 -0.04728 -0.04721 -1.86314 D79 2.34385 0.00004 0.00000 -0.04385 -0.04396 2.29990 D80 -0.25923 0.00000 0.00000 0.04999 0.04997 -0.20926 D81 1.83231 0.00019 0.00000 0.04527 0.04517 1.87748 D82 -2.33840 0.00007 0.00000 0.04755 0.04761 -2.29079 Item Value Threshold Converged? Maximum Force 0.012005 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.144575 0.001800 NO RMS Displacement 0.032170 0.001200 NO Predicted change in Energy= 1.811601D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.112652 0.743810 -0.717105 2 6 0 1.222912 1.384799 0.131533 3 6 0 1.183650 -1.338020 0.019296 4 6 0 2.104824 -0.658209 -0.770150 5 1 0 2.635194 1.310119 -1.485988 6 1 0 2.616836 -1.170941 -1.581953 7 6 0 -0.782076 0.707424 -0.939389 8 1 0 -0.549260 1.382796 -1.745723 9 6 0 -0.738688 -0.686054 -0.968099 10 1 0 -0.524032 -1.291052 -1.834956 11 1 0 1.085238 -2.416679 -0.094188 12 1 0 1.115257 2.466545 0.072631 13 6 0 0.838082 -0.801079 1.395478 14 1 0 -0.110201 -1.232308 1.734200 15 1 0 1.600891 -1.172414 2.093726 16 6 0 0.812039 0.755866 1.445069 17 1 0 -0.172823 1.137516 1.737486 18 1 0 1.504572 1.104549 2.224522 19 8 0 -1.798759 -1.175350 -0.203036 20 8 0 -1.845866 1.113682 -0.145109 21 6 0 -2.379528 -0.060564 0.460777 22 1 0 -2.119911 -0.079275 1.528453 23 1 0 -3.469375 -0.078749 0.336917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386612 0.000000 3 C 2.395693 2.725414 0.000000 4 C 1.403044 2.400976 1.390657 0.000000 5 H 1.088549 2.148603 3.374240 2.160563 0.000000 6 H 2.160655 3.377997 2.155443 1.088152 2.482983 7 C 2.903478 2.371853 2.994494 3.198091 3.512798 8 H 2.924403 2.581606 3.677106 3.487350 3.195855 9 C 3.199632 3.057041 2.257297 2.850529 3.954238 10 H 3.513169 3.752209 2.521237 2.906060 4.107137 11 H 3.381167 3.810661 1.089068 2.142124 4.269484 12 H 2.141564 1.088684 3.805552 3.384318 2.465121 13 C 2.911051 2.554156 1.517103 2.512965 3.998702 14 H 3.854220 3.345890 2.150842 3.392298 4.936673 15 H 3.440143 3.245368 2.122446 2.952988 4.477400 16 C 2.523240 1.513192 2.560328 2.928839 3.496025 17 H 3.376895 2.142034 3.304614 3.834129 4.278497 18 H 3.025403 2.130370 3.306381 3.526426 3.884386 19 O 4.387092 3.974518 2.995105 3.978318 5.242467 20 O 4.016697 3.093127 3.900749 4.374726 4.681501 21 C 4.713184 3.895517 3.810910 4.688473 5.551226 22 H 4.861542 3.907603 3.843892 4.844288 5.798991 23 H 5.739912 4.919523 4.830868 5.712535 6.520560 6 7 8 9 10 6 H 0.000000 7 C 3.936209 0.000000 8 H 4.070940 1.077268 0.000000 9 C 3.445500 1.394449 2.218270 0.000000 10 H 3.153330 2.205115 2.675455 1.078675 0.000000 11 H 2.472064 3.736474 4.453668 2.661858 2.624321 12 H 4.268921 2.778230 2.692868 3.802513 4.521690 13 C 3.487959 3.217467 4.069542 2.843577 3.539934 14 H 4.293875 3.370764 4.375089 2.827686 3.593547 15 H 3.813497 4.290933 5.088578 3.883935 4.468100 16 C 4.016558 2.868656 3.525243 3.210494 4.090663 17 H 4.912214 2.778817 3.512067 3.311465 4.334008 18 H 4.572115 3.923876 4.478672 4.293170 5.131618 19 O 4.625895 2.262896 3.238092 1.395881 2.074000 20 O 5.215336 1.388371 2.077396 2.267644 3.222665 21 C 5.510838 2.258788 3.209644 2.263909 3.198023 22 H 5.770886 2.915294 3.914694 2.916973 3.915067 23 H 6.474326 3.077109 3.873057 3.086833 3.855094 11 12 13 14 15 11 H 0.000000 12 H 4.886164 0.000000 13 C 2.211415 3.536116 0.000000 14 H 2.484916 4.236044 1.095413 0.000000 15 H 2.569253 4.190786 1.098781 1.749480 0.000000 16 C 3.536805 2.214035 1.557952 2.210646 2.182042 17 H 4.191664 2.489420 2.212928 2.370653 2.934067 18 H 4.236898 2.576283 2.182416 2.882500 2.282749 19 O 3.141684 4.672352 3.106164 2.570478 4.102773 20 O 4.588835 3.262805 3.639134 3.471024 4.703058 21 C 4.226567 4.330180 3.431478 2.853846 4.443700 22 H 4.285953 4.366569 3.047688 2.326102 3.919037 23 H 5.137729 5.250449 4.494051 3.816693 5.476320 16 17 18 19 20 16 C 0.000000 17 H 1.095955 0.000000 18 H 1.099422 1.746982 0.000000 19 O 3.641718 3.429087 4.690733 0.000000 20 O 3.117878 2.518691 4.103739 2.290249 0.000000 21 C 3.438239 2.816900 4.422050 1.421509 1.425043 22 H 3.049712 2.305520 3.875929 2.074264 2.073417 23 H 4.500565 3.782611 5.450082 2.070034 2.071236 21 22 23 21 C 0.000000 22 H 1.098947 0.000000 23 H 1.097013 1.800226 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 2.126065 0.638039 -0.762658 2 6 0 1.247443 1.363616 0.027439 3 6 0 1.141812 -1.358036 0.124064 4 6 0 2.084031 -0.763313 -0.708075 5 1 0 2.666866 1.130817 -1.568662 6 1 0 2.587989 -1.349114 -1.474193 7 6 0 -0.767336 0.654448 -1.003791 8 1 0 -0.513265 1.260038 -1.857731 9 6 0 -0.758101 -0.737755 -0.925207 10 1 0 -0.553356 -1.412587 -1.741429 11 1 0 1.017537 -2.439541 0.092889 12 1 0 1.166798 2.439913 -0.115084 13 6 0 0.801550 -0.708736 1.452308 14 1 0 -0.159020 -1.089676 1.815790 15 1 0 1.550902 -1.043580 2.182835 16 6 0 0.813558 0.847588 1.382139 17 1 0 -0.163297 1.274209 1.636826 18 1 0 1.509910 1.238358 2.137865 19 8 0 -1.834340 -1.141109 -0.133059 20 8 0 -1.825415 1.146072 -0.251229 21 6 0 -2.391348 0.035072 0.438804 22 1 0 -2.138500 0.092229 1.506739 23 1 0 -3.480571 0.033691 0.308311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9069507 1.0090927 0.9477552 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 650.1757348526 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= 1.08D-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= 0.999893 -0.012744 -0.000571 -0.007142 Ang= -1.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.488448180 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0094 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 -0.000444833 0.002355271 -0.000327157 2 6 -0.002619274 0.000086795 -0.001312793 3 6 -0.001010730 -0.000550414 -0.000018840 4 6 -0.001008963 -0.002012543 -0.000930027 5 1 0.000494549 0.000083518 0.000406047 6 1 0.000532203 -0.000198951 0.000427210 7 6 0.001734599 -0.000580271 0.000130045 8 1 0.000847623 0.000158466 0.000296107 9 6 0.000122974 0.000923267 -0.000333552 10 1 0.001304247 -0.000201863 0.000370246 11 1 -0.000337875 -0.000021073 -0.000396594 12 1 0.000208230 0.000147743 -0.000002790 13 6 0.000253282 0.000177120 0.000013996 14 1 -0.000121406 -0.000000394 -0.000252969 15 1 -0.000102675 -0.000020717 0.000009970 16 6 0.000102699 -0.000137823 0.000382111 17 1 0.000061892 -0.000048838 0.000005266 18 1 0.000121995 0.000044779 -0.000284017 19 8 -0.000050025 -0.001037801 0.000976678 20 8 -0.000183845 0.000834399 0.000873269 21 6 0.000303009 -0.000006810 -0.000066873 22 1 -0.000131799 -0.000009411 0.000091356 23 1 -0.000075879 0.000015551 -0.000056690 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619274 RMS 0.000703351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002345041 RMS 0.000377649 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04054 0.00056 0.00274 0.00374 0.00479 Eigenvalues --- 0.01393 0.01457 0.01675 0.01892 0.02156 Eigenvalues --- 0.02536 0.02682 0.02914 0.03039 0.03409 Eigenvalues --- 0.03768 0.04107 0.04326 0.04467 0.04721 Eigenvalues --- 0.04837 0.05143 0.06397 0.06687 0.07280 Eigenvalues --- 0.07597 0.08240 0.08324 0.08515 0.08861 Eigenvalues --- 0.09982 0.10219 0.10673 0.11447 0.11689 Eigenvalues --- 0.11717 0.13243 0.15101 0.18353 0.18840 Eigenvalues --- 0.23544 0.24655 0.26846 0.26991 0.28426 Eigenvalues --- 0.31656 0.32274 0.32354 0.32643 0.32847 Eigenvalues --- 0.33565 0.33821 0.33878 0.34759 0.35195 Eigenvalues --- 0.35354 0.35381 0.35992 0.36277 0.36521 Eigenvalues --- 0.36703 0.40806 0.46221 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.60268 0.57648 -0.14997 0.14212 -0.13438 D63 D67 D56 D3 D33 1 0.12677 -0.12172 -0.11083 -0.10891 0.10752 RFO step: Lambda0=8.509391616D-05 Lambda=-6.77177680D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.03216452 RMS(Int)= 0.00080916 Iteration 2 RMS(Cart)= 0.00084603 RMS(Int)= 0.00046273 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00046273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62032 -0.00006 0.00000 0.00417 0.00442 2.62473 R2 2.65137 0.00228 0.00000 0.00705 0.00753 2.65890 R3 2.05706 -0.00001 0.00000 -0.00083 -0.00083 2.05623 R4 4.48215 -0.00235 0.00000 -0.19419 -0.19417 4.28799 R5 2.05731 0.00013 0.00000 0.00124 0.00124 2.05855 R6 2.85952 0.00017 0.00000 0.00582 0.00560 2.86512 R7 2.62796 -0.00002 0.00000 -0.01386 -0.01364 2.61432 R8 4.26567 -0.00195 0.00000 0.18730 0.18702 4.45270 R9 2.05804 0.00009 0.00000 -0.00093 -0.00093 2.05711 R10 2.86691 -0.00003 0.00000 -0.00616 -0.00597 2.86094 R11 2.05631 0.00003 0.00000 0.00070 0.00070 2.05701 R12 2.03574 0.00006 0.00000 0.00144 0.00144 2.03718 R13 2.63513 0.00001 0.00000 -0.01332 -0.01348 2.62165 R14 2.62364 0.00075 0.00000 0.01467 0.01469 2.63833 R15 2.03840 0.00008 0.00000 -0.00380 -0.00380 2.03460 R16 2.63783 0.00076 0.00000 -0.01237 -0.01222 2.62561 R17 2.07003 0.00003 0.00000 0.00084 0.00084 2.07087 R18 2.07639 -0.00006 0.00000 0.00107 0.00107 2.07746 R19 2.94410 0.00030 0.00000 0.00047 0.00043 2.94453 R20 2.07106 -0.00007 0.00000 -0.00096 -0.00096 2.07009 R21 2.07761 -0.00011 0.00000 -0.00180 -0.00180 2.07580 R22 2.68626 0.00023 0.00000 0.00695 0.00675 2.69302 R23 2.69294 0.00027 0.00000 -0.00340 -0.00364 2.68930 R24 2.07671 0.00006 0.00000 -0.00013 -0.00013 2.07658 R25 2.07305 0.00008 0.00000 0.00161 0.00161 2.07466 A1 2.07315 -0.00019 0.00000 -0.00778 -0.00741 2.06574 A2 2.09419 0.00011 0.00000 0.00521 0.00503 2.09922 A3 2.08959 0.00011 0.00000 0.00063 0.00046 2.09006 A4 1.70526 0.00004 0.00000 0.03677 0.03721 1.74247 A5 2.08250 -0.00010 0.00000 -0.00406 -0.00427 2.07822 A6 2.10990 -0.00012 0.00000 -0.01237 -0.01391 2.09599 A7 1.74746 0.00032 0.00000 -0.01154 -0.01170 1.73576 A8 1.61452 -0.00026 0.00000 0.02885 0.02922 1.64374 A9 2.01873 0.00018 0.00000 -0.00579 -0.00594 2.01278 A10 1.74630 -0.00008 0.00000 -0.03518 -0.03492 1.71138 A11 2.07701 -0.00007 0.00000 0.01036 0.00959 2.08660 A12 2.08612 -0.00004 0.00000 0.01754 0.01547 2.10159 A13 1.73506 0.00014 0.00000 0.00163 0.00181 1.73687 A14 1.67156 -0.00029 0.00000 -0.04789 -0.04741 1.62415 A15 2.00919 0.00022 0.00000 0.01247 0.01142 2.02061 A16 2.06090 -0.00012 0.00000 0.00912 0.00932 2.07022 A17 2.09028 0.00011 0.00000 -0.00107 -0.00131 2.08897 A18 2.10001 0.00007 0.00000 -0.00119 -0.00151 2.09850 A19 1.54702 -0.00047 0.00000 0.01062 0.01074 1.55776 A20 1.84251 0.00041 0.00000 0.03916 0.03868 1.88119 A21 1.88160 -0.00043 0.00000 -0.01846 -0.01814 1.86346 A22 2.21976 0.00013 0.00000 -0.00781 -0.00856 2.21120 A23 1.99364 0.00016 0.00000 -0.00543 -0.00565 1.98799 A24 1.90501 -0.00001 0.00000 -0.00799 -0.00767 1.89735 A25 1.88191 0.00025 0.00000 -0.03282 -0.03295 1.84896 A26 1.59086 -0.00053 0.00000 -0.05183 -0.05058 1.54028 A27 1.88152 -0.00052 0.00000 -0.01257 -0.01224 1.86928 A28 2.19348 0.00016 0.00000 0.03268 0.02996 2.22344 A29 1.89164 0.00018 0.00000 0.01664 0.01577 1.90741 A30 1.97685 0.00018 0.00000 0.01962 0.01750 1.99434 A31 1.91596 -0.00013 0.00000 -0.00441 -0.00447 1.91149 A32 1.87413 -0.00009 0.00000 0.00616 0.00610 1.88023 A33 1.96750 0.00021 0.00000 0.00132 0.00152 1.96902 A34 1.84569 0.00007 0.00000 -0.00184 -0.00180 1.84389 A35 1.94884 -0.00014 0.00000 -0.00049 -0.00060 1.94824 A36 1.90616 0.00008 0.00000 -0.00063 -0.00066 1.90550 A37 1.96405 0.00023 0.00000 0.00250 0.00226 1.96631 A38 1.90803 -0.00009 0.00000 0.00023 0.00030 1.90833 A39 1.88869 -0.00017 0.00000 -0.00709 -0.00702 1.88167 A40 1.95145 -0.00016 0.00000 -0.00231 -0.00222 1.94923 A41 1.90602 0.00010 0.00000 0.00262 0.00267 1.90869 A42 1.84050 0.00009 0.00000 0.00395 0.00392 1.84442 A43 1.86640 -0.00028 0.00000 -0.00151 -0.00168 1.86472 A44 1.86404 -0.00019 0.00000 0.00231 0.00186 1.86590 A45 1.86990 0.00032 0.00000 0.00359 0.00302 1.87292 A46 1.92178 -0.00004 0.00000 -0.00563 -0.00552 1.91626 A47 1.91789 -0.00008 0.00000 -0.00240 -0.00225 1.91564 A48 1.91626 -0.00007 0.00000 0.00415 0.00433 1.92059 A49 1.91527 -0.00008 0.00000 0.00223 0.00233 1.91759 A50 1.92209 -0.00005 0.00000 -0.00176 -0.00179 1.92030 D1 -1.12854 0.00035 0.00000 -0.01662 -0.01684 -1.14539 D2 -2.98248 -0.00002 0.00000 -0.02465 -0.02489 -3.00738 D3 0.57497 0.00004 0.00000 0.03775 0.03748 0.61245 D4 1.76832 0.00051 0.00000 -0.02545 -0.02544 1.74288 D5 -0.08562 0.00014 0.00000 -0.03348 -0.03349 -0.11911 D6 -2.81136 0.00020 0.00000 0.02892 0.02888 -2.78248 D7 0.01881 -0.00010 0.00000 -0.03674 -0.03661 -0.01779 D8 2.89232 0.00014 0.00000 -0.00880 -0.00851 2.88381 D9 -2.87871 -0.00026 0.00000 -0.02860 -0.02872 -2.90742 D10 -0.00520 -0.00002 0.00000 -0.00065 -0.00062 -0.00582 D11 -1.25915 0.00002 0.00000 0.00288 0.00284 -1.25630 D12 0.98157 0.00007 0.00000 0.00566 0.00597 0.98754 D13 3.01595 0.00006 0.00000 0.00726 0.00746 3.02341 D14 0.86564 0.00001 0.00000 0.00629 0.00608 0.87172 D15 3.10636 0.00006 0.00000 0.00907 0.00920 3.11556 D16 -1.14245 0.00005 0.00000 0.01068 0.01069 -1.13175 D17 2.90117 0.00018 0.00000 0.00515 0.00469 2.90586 D18 -1.14130 0.00023 0.00000 0.00794 0.00782 -1.13348 D19 0.89308 0.00022 0.00000 0.00954 0.00931 0.90239 D20 -0.51743 -0.00015 0.00000 -0.05393 -0.05388 -0.57132 D21 -2.69680 -0.00003 0.00000 -0.05290 -0.05285 -2.74965 D22 1.59026 0.00001 0.00000 -0.05390 -0.05388 1.53637 D23 1.23693 -0.00028 0.00000 0.00516 0.00523 1.24216 D24 -0.94244 -0.00017 0.00000 0.00619 0.00626 -0.93617 D25 -2.93856 -0.00013 0.00000 0.00519 0.00523 -2.93333 D26 3.02564 -0.00003 0.00000 0.00584 0.00579 3.03143 D27 0.84627 0.00009 0.00000 0.00688 0.00682 0.85310 D28 -1.14985 0.00013 0.00000 0.00588 0.00579 -1.14406 D29 1.15674 -0.00029 0.00000 -0.02645 -0.02625 1.13049 D30 -1.71521 -0.00054 0.00000 -0.05459 -0.05454 -1.76976 D31 3.01989 -0.00019 0.00000 -0.04310 -0.04295 2.97694 D32 0.14794 -0.00044 0.00000 -0.07124 -0.07124 0.07669 D33 -0.63366 0.00012 0.00000 0.04693 0.04732 -0.58634 D34 2.77758 -0.00013 0.00000 0.01879 0.01902 2.79659 D35 -0.99595 -0.00004 0.00000 0.01228 0.01169 -0.98426 D36 1.24257 -0.00003 0.00000 0.01660 0.01672 1.25929 D37 -3.03485 -0.00011 0.00000 0.01648 0.01610 -3.01875 D38 -3.12364 0.00001 0.00000 0.01154 0.01137 -3.11227 D39 -0.88512 0.00003 0.00000 0.01585 0.01640 -0.86872 D40 1.12064 -0.00006 0.00000 0.01573 0.01578 1.13643 D41 1.12285 -0.00018 0.00000 0.00966 0.01001 1.13286 D42 -2.92181 -0.00016 0.00000 0.01397 0.01504 -2.90677 D43 -0.91605 -0.00025 0.00000 0.01386 0.01442 -0.90163 D44 2.81171 -0.00013 0.00000 -0.06616 -0.06638 2.74533 D45 -1.47296 -0.00016 0.00000 -0.06726 -0.06751 -1.54047 D46 0.62723 0.00000 0.00000 -0.06312 -0.06330 0.56393 D47 0.97898 0.00015 0.00000 0.00014 0.00025 0.97924 D48 2.97750 0.00012 0.00000 -0.00095 -0.00088 2.97662 D49 -1.20550 0.00028 0.00000 0.00318 0.00334 -1.20216 D50 -0.82279 0.00009 0.00000 0.01984 0.02005 -0.80274 D51 1.17573 0.00006 0.00000 0.01874 0.01891 1.19464 D52 -3.00727 0.00022 0.00000 0.02288 0.02313 -2.98414 D53 0.00353 0.00001 0.00000 -0.00468 -0.00458 -0.00105 D54 -1.82698 0.00043 0.00000 0.07474 0.07584 -1.75114 D55 2.03584 -0.00038 0.00000 -0.02818 -0.02829 2.00755 D56 1.75568 -0.00023 0.00000 0.03829 0.03788 1.79356 D57 -0.07483 0.00019 0.00000 0.11771 0.11830 0.04346 D58 -2.49520 -0.00062 0.00000 0.01479 0.01417 -2.48103 D59 -2.01487 0.00030 0.00000 0.00023 0.00017 -2.01470 D60 2.43780 0.00072 0.00000 0.07964 0.08059 2.51839 D61 0.01743 -0.00009 0.00000 -0.02327 -0.02354 -0.00610 D62 -1.87329 -0.00025 0.00000 -0.04360 -0.04334 -1.91663 D63 2.72167 0.00045 0.00000 -0.04481 -0.04485 2.67682 D64 0.11990 -0.00001 0.00000 -0.01137 -0.01142 0.10847 D65 1.88454 0.00026 0.00000 0.01257 0.01234 1.89688 D66 -0.14801 0.00015 0.00000 0.04915 0.04940 -0.09862 D67 -2.66614 -0.00054 0.00000 -0.04584 -0.04549 -2.71163 D68 -0.06332 0.00005 0.00000 0.06364 0.06362 0.00029 D69 2.09205 -0.00002 0.00000 0.06406 0.06403 2.15608 D70 -2.16104 0.00005 0.00000 0.06918 0.06918 -2.09186 D71 -2.22981 0.00017 0.00000 0.06885 0.06885 -2.16096 D72 -0.07443 0.00010 0.00000 0.06928 0.06926 -0.00518 D73 1.95566 0.00017 0.00000 0.07440 0.07441 2.03007 D74 2.01837 0.00012 0.00000 0.07179 0.07181 2.09018 D75 -2.10944 0.00005 0.00000 0.07221 0.07222 -2.03722 D76 -0.07934 0.00012 0.00000 0.07733 0.07738 -0.00197 D77 0.22006 -0.00012 0.00000 -0.05632 -0.05624 0.16382 D78 -1.86314 -0.00021 0.00000 -0.06029 -0.06014 -1.92328 D79 2.29990 -0.00007 0.00000 -0.05288 -0.05292 2.24697 D80 -0.20926 0.00005 0.00000 0.04167 0.04171 -0.16756 D81 1.87748 0.00015 0.00000 0.03933 0.03929 1.91677 D82 -2.29079 0.00000 0.00000 0.04121 0.04134 -2.24946 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.135902 0.001800 NO RMS Displacement 0.032425 0.001200 NO Predicted change in Energy=-3.676984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092443 0.745527 -0.730364 2 6 0 1.165271 1.363521 0.098862 3 6 0 1.246234 -1.364030 0.038930 4 6 0 2.123696 -0.660680 -0.766840 5 1 0 2.606856 1.317204 -1.500136 6 1 0 2.658027 -1.167467 -1.568427 7 6 0 -0.756753 0.719043 -0.920603 8 1 0 -0.536354 1.394164 -1.731643 9 6 0 -0.763560 -0.667208 -0.974557 10 1 0 -0.516030 -1.289978 -1.817226 11 1 0 1.147308 -2.440783 -0.086831 12 1 0 1.043341 2.444598 0.043487 13 6 0 0.846186 -0.820052 1.393947 14 1 0 -0.110637 -1.259890 1.697152 15 1 0 1.582396 -1.176525 2.128442 16 6 0 0.799624 0.737008 1.430216 17 1 0 -0.182226 1.105287 1.746984 18 1 0 1.511313 1.105196 2.181594 19 8 0 -1.804875 -1.151797 -0.192696 20 8 0 -1.807184 1.140585 -0.103217 21 6 0 -2.381296 -0.029050 0.469151 22 1 0 -2.153898 -0.073205 1.543334 23 1 0 -3.468251 -0.025056 0.314833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388949 0.000000 3 C 2.399607 2.729411 0.000000 4 C 1.407027 2.401127 1.383439 0.000000 5 H 1.088111 2.153394 3.377726 2.164069 0.000000 6 H 2.163742 3.378472 2.148346 1.088524 2.486136 7 C 2.855663 2.269105 3.044972 3.197541 3.465188 8 H 2.886842 2.499443 3.730976 3.497012 3.152664 9 C 3.195654 2.999413 2.356266 2.894725 3.946370 10 H 3.482625 3.679568 2.560542 2.909893 4.080486 11 H 3.385260 3.808876 1.088577 2.141147 4.272023 12 H 2.141565 1.089340 3.814032 3.386230 2.469487 13 C 2.918371 2.558721 1.513942 2.515239 4.005439 14 H 3.842927 3.326374 2.145145 3.379726 4.924311 15 H 3.482413 3.277961 2.124670 2.990277 4.520485 16 C 2.517848 1.516154 2.559199 2.921259 3.491372 17 H 3.382425 2.144468 3.324977 3.841253 4.285753 18 H 2.991082 2.127029 3.279993 3.490930 3.847116 19 O 4.367838 3.903024 3.067240 4.000563 5.221948 20 O 3.969442 2.987645 3.951792 4.374558 4.633177 21 C 4.696077 3.828120 3.889246 4.713977 5.529209 22 H 4.885840 3.894556 3.935780 4.896921 5.818997 23 H 5.710302 4.841934 4.908702 5.730960 6.480950 6 7 8 9 10 6 H 0.000000 7 C 3.954658 0.000000 8 H 4.097884 1.078031 0.000000 9 C 3.508589 1.387318 2.207727 0.000000 10 H 3.186149 2.213153 2.685582 1.076663 0.000000 11 H 2.469561 3.782211 4.499660 2.754095 2.661825 12 H 4.272294 2.673453 2.598064 3.739605 4.454318 13 C 3.489860 3.208639 4.072282 2.867830 3.519672 14 H 4.282295 3.344590 4.356819 2.813469 3.537810 15 H 3.850183 4.285029 5.098803 3.923202 4.470409 16 C 4.009059 2.819394 3.494860 3.193478 4.047900 17 H 4.921829 2.755955 3.508519 3.299466 4.307240 18 H 4.532396 3.862235 4.426044 4.275249 5.083064 19 O 4.670158 2.264608 3.234103 1.389413 2.078296 20 O 5.235651 1.396145 2.081125 2.261968 3.242304 21 C 5.553601 2.264993 3.205127 2.260223 3.208843 22 H 5.833960 2.941199 3.936381 2.936946 3.931477 23 H 6.510227 3.071189 3.846852 3.064350 3.855037 11 12 13 14 15 11 H 0.000000 12 H 4.888225 0.000000 13 C 2.215885 3.538440 0.000000 14 H 2.481840 4.217761 1.095856 0.000000 15 H 2.587486 4.213093 1.099346 1.749091 0.000000 16 C 3.538456 2.213206 1.558178 2.210753 2.182168 17 H 4.207749 2.489512 2.211153 2.366785 2.909650 18 H 4.225189 2.566028 2.183887 2.908442 2.283446 19 O 3.223054 4.593710 3.107348 2.540404 4.106324 20 O 4.642788 3.138067 3.622977 3.447010 4.673173 21 C 4.310060 4.245970 3.449285 2.859868 4.447561 22 H 4.377308 4.337190 3.095254 2.367868 3.939487 23 H 5.224984 5.150465 4.517840 3.835257 5.488542 16 17 18 19 20 16 C 0.000000 17 H 1.095445 0.000000 18 H 1.098468 1.748416 0.000000 19 O 3.603448 3.389657 4.661370 0.000000 20 O 3.051186 2.462718 4.029148 2.294128 0.000000 21 C 3.410094 2.784867 4.401292 1.425083 1.423114 22 H 3.064724 2.306037 3.902534 2.073397 2.074760 23 H 4.476559 3.758550 5.436757 2.072185 2.071866 21 22 23 21 C 0.000000 22 H 1.098876 0.000000 23 H 1.097863 1.799739 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 2.093361 0.741446 -0.709837 2 6 0 1.152253 1.364475 0.099687 3 6 0 1.234572 -1.363382 0.058467 4 6 0 2.125409 -0.664958 -0.736841 5 1 0 2.620613 1.308343 -1.474440 6 1 0 2.673252 -1.176699 -1.526064 7 6 0 -0.752216 0.713076 -0.947936 8 1 0 -0.518255 1.383083 -1.759418 9 6 0 -0.757931 -0.673491 -0.993185 10 1 0 -0.496140 -1.301543 -1.827583 11 1 0 1.137921 -2.440936 -0.062098 12 1 0 1.031134 2.445150 0.035392 13 6 0 0.811651 -0.810902 1.403058 14 1 0 -0.150093 -1.249032 1.692871 15 1 0 1.535413 -1.162526 2.152118 16 6 0 0.764281 0.746346 1.428640 17 1 0 -0.222821 1.116397 1.726453 18 1 0 1.463146 1.119469 2.189560 19 8 0 -1.812224 -1.153350 -0.225935 20 8 0 -1.816341 1.139553 -0.151081 21 6 0 -2.399874 -0.026558 0.418944 22 1 0 -2.190623 -0.063834 1.497069 23 1 0 -3.484072 -0.023803 0.246291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9119126 1.0146617 0.9505144 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 650.9584509855 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= 0.999285 -0.036095 0.003356 -0.010719 Ang= -4.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.488554047 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 0.000049651 0.000804420 0.000391551 2 6 0.000700565 -0.000320648 0.000339751 3 6 -0.002499967 -0.000306986 0.000102629 4 6 0.000684682 0.000366458 -0.001395393 5 1 0.000131440 0.000075749 0.000064415 6 1 0.000138277 -0.000000007 0.000132639 7 6 -0.000803142 0.002648896 -0.000406129 8 1 -0.000139102 -0.000258068 0.000026085 9 6 0.000772363 -0.002015117 -0.000236856 10 1 0.000680983 -0.000201758 -0.000120324 11 1 0.000608369 -0.000247290 0.000235289 12 1 -0.000165632 -0.000123101 -0.000149047 13 6 -0.000092862 -0.000121182 0.000533060 14 1 0.000023813 0.000071866 -0.000067502 15 1 -0.000156493 -0.000105677 -0.000062368 16 6 0.000146826 0.000106192 -0.000057734 17 1 0.000277073 0.000044187 0.000206234 18 1 0.000255133 -0.000059774 -0.000077231 19 8 -0.000653636 -0.000367797 0.000845340 20 8 0.000112070 0.000208478 -0.000221120 21 6 -0.000048149 -0.000259834 0.000075519 22 1 -0.000002293 0.000059811 -0.000080442 23 1 -0.000019966 0.000001181 -0.000078365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002648896 RMS 0.000616689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002041781 RMS 0.000288468 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04048 0.00065 0.00368 0.00402 0.00548 Eigenvalues --- 0.01392 0.01457 0.01676 0.01905 0.02156 Eigenvalues --- 0.02533 0.02683 0.02917 0.03030 0.03427 Eigenvalues --- 0.03770 0.04109 0.04326 0.04468 0.04739 Eigenvalues --- 0.04820 0.05152 0.06404 0.06690 0.07280 Eigenvalues --- 0.07602 0.08253 0.08330 0.08519 0.08870 Eigenvalues --- 0.09979 0.10220 0.10674 0.11448 0.11684 Eigenvalues --- 0.11748 0.13243 0.15106 0.18381 0.18883 Eigenvalues --- 0.23546 0.24678 0.26824 0.26991 0.28400 Eigenvalues --- 0.31687 0.32251 0.32345 0.32652 0.32849 Eigenvalues --- 0.33572 0.33828 0.33886 0.34768 0.35195 Eigenvalues --- 0.35356 0.35384 0.35996 0.36281 0.36522 Eigenvalues --- 0.36703 0.40787 0.46239 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.59587 0.58465 -0.15060 0.14315 -0.13311 D63 D67 D56 D3 D33 1 0.12912 -0.11966 -0.11053 -0.10888 0.10753 RFO step: Lambda0=5.951921026D-06 Lambda=-2.74534449D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02033078 RMS(Int)= 0.00024485 Iteration 2 RMS(Cart)= 0.00029923 RMS(Int)= 0.00003000 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62473 -0.00025 0.00000 -0.00486 -0.00487 2.61986 R2 2.65890 0.00039 0.00000 0.00031 0.00029 2.65919 R3 2.05623 0.00006 0.00000 0.00035 0.00035 2.05658 R4 4.28799 0.00087 0.00000 0.07821 0.07820 4.36619 R5 2.05855 -0.00010 0.00000 -0.00065 -0.00065 2.05790 R6 2.86512 0.00014 0.00000 -0.00089 -0.00088 2.86424 R7 2.61432 0.00152 0.00000 0.00664 0.00664 2.62096 R8 4.45270 -0.00079 0.00000 -0.05721 -0.05723 4.39547 R9 2.05711 0.00016 0.00000 0.00095 0.00095 2.05806 R10 2.86094 0.00024 0.00000 0.00091 0.00094 2.86188 R11 2.05701 -0.00003 0.00000 -0.00037 -0.00037 2.05664 R12 2.03718 -0.00021 0.00000 -0.00132 -0.00132 2.03587 R13 2.62165 0.00204 0.00000 0.00525 0.00523 2.62688 R14 2.63833 -0.00018 0.00000 -0.00621 -0.00621 2.63212 R15 2.03460 0.00037 0.00000 0.00135 0.00135 2.03594 R16 2.62561 0.00089 0.00000 0.00521 0.00521 2.63083 R17 2.07087 -0.00007 0.00000 -0.00034 -0.00034 2.07053 R18 2.07746 -0.00011 0.00000 -0.00087 -0.00087 2.07660 R19 2.94453 0.00019 0.00000 -0.00018 -0.00013 2.94440 R20 2.07009 -0.00017 0.00000 0.00007 0.00007 2.07016 R21 2.07580 0.00009 0.00000 0.00094 0.00094 2.07674 R22 2.69302 0.00014 0.00000 -0.00041 -0.00043 2.69259 R23 2.68930 0.00047 0.00000 0.00115 0.00113 2.69043 R24 2.07658 -0.00008 0.00000 -0.00025 -0.00025 2.07633 R25 2.07466 0.00003 0.00000 0.00017 0.00017 2.07484 A1 2.06574 0.00007 0.00000 0.00006 0.00005 2.06579 A2 2.09922 -0.00004 0.00000 0.00112 0.00112 2.10034 A3 2.09006 -0.00001 0.00000 0.00034 0.00034 2.09040 A4 1.74247 0.00000 0.00000 -0.01280 -0.01276 1.72971 A5 2.07822 -0.00012 0.00000 0.00282 0.00279 2.08102 A6 2.09599 0.00001 0.00000 -0.00096 -0.00104 2.09495 A7 1.73576 -0.00010 0.00000 0.00115 0.00114 1.73690 A8 1.64374 0.00025 0.00000 0.00110 0.00106 1.64479 A9 2.01278 0.00005 0.00000 0.00320 0.00324 2.01602 A10 1.71138 -0.00012 0.00000 0.01322 0.01325 1.72463 A11 2.08660 0.00005 0.00000 -0.00614 -0.00622 2.08038 A12 2.10159 -0.00020 0.00000 0.00218 0.00207 2.10366 A13 1.73687 0.00001 0.00000 0.00284 0.00287 1.73974 A14 1.62415 0.00043 0.00000 0.00223 0.00217 1.62632 A15 2.02061 0.00003 0.00000 -0.00354 -0.00353 2.01708 A16 2.07022 -0.00017 0.00000 -0.00106 -0.00106 2.06917 A17 2.08897 0.00012 0.00000 0.00172 0.00173 2.09070 A18 2.09850 0.00010 0.00000 -0.00077 -0.00077 2.09773 A19 1.55776 0.00021 0.00000 -0.00312 -0.00310 1.55466 A20 1.88119 -0.00055 0.00000 -0.01556 -0.01561 1.86558 A21 1.86346 0.00043 0.00000 0.00550 0.00553 1.86899 A22 2.21120 0.00011 0.00000 0.00252 0.00244 2.21364 A23 1.98799 0.00001 0.00000 0.00342 0.00338 1.99138 A24 1.89735 -0.00012 0.00000 0.00338 0.00337 1.90072 A25 1.84896 0.00024 0.00000 0.01286 0.01280 1.86176 A26 1.54028 -0.00034 0.00000 0.00183 0.00187 1.54215 A27 1.86928 0.00006 0.00000 -0.00570 -0.00566 1.86363 A28 2.22344 0.00011 0.00000 -0.00315 -0.00317 2.22027 A29 1.90741 -0.00030 0.00000 -0.00450 -0.00450 1.90291 A30 1.99434 0.00025 0.00000 0.00182 0.00179 1.99613 A31 1.91149 0.00005 0.00000 -0.00326 -0.00325 1.90825 A32 1.88023 -0.00002 0.00000 0.00368 0.00372 1.88394 A33 1.96902 -0.00012 0.00000 -0.00299 -0.00306 1.96596 A34 1.84389 -0.00004 0.00000 -0.00068 -0.00069 1.84320 A35 1.94824 0.00010 0.00000 0.00124 0.00126 1.94950 A36 1.90550 0.00002 0.00000 0.00231 0.00233 1.90783 A37 1.96631 0.00028 0.00000 0.00251 0.00240 1.96871 A38 1.90833 0.00003 0.00000 0.00600 0.00603 1.91436 A39 1.88167 -0.00019 0.00000 -0.00625 -0.00622 1.87545 A40 1.94923 -0.00017 0.00000 -0.00054 -0.00054 1.94869 A41 1.90869 0.00000 0.00000 -0.00270 -0.00268 1.90602 A42 1.84442 0.00003 0.00000 0.00059 0.00058 1.84500 A43 1.86472 -0.00014 0.00000 0.00093 0.00092 1.86565 A44 1.86590 0.00013 0.00000 0.00044 0.00044 1.86634 A45 1.87292 0.00045 0.00000 0.00104 0.00102 1.87394 A46 1.91626 -0.00008 0.00000 0.00125 0.00125 1.91750 A47 1.91564 -0.00012 0.00000 0.00051 0.00053 1.91616 A48 1.92059 -0.00020 0.00000 -0.00211 -0.00211 1.91847 A49 1.91759 -0.00010 0.00000 -0.00128 -0.00127 1.91632 A50 1.92030 0.00005 0.00000 0.00060 0.00060 1.92089 D1 -1.14539 -0.00015 0.00000 0.00277 0.00273 -1.14266 D2 -3.00738 0.00001 0.00000 0.00851 0.00848 -2.99890 D3 0.61245 0.00014 0.00000 -0.00417 -0.00421 0.60824 D4 1.74288 -0.00007 0.00000 0.00955 0.00954 1.75242 D5 -0.11911 0.00010 0.00000 0.01529 0.01529 -0.10382 D6 -2.78248 0.00023 0.00000 0.00262 0.00260 -2.77987 D7 -0.01779 -0.00004 0.00000 0.01548 0.01548 -0.00232 D8 2.88381 0.00017 0.00000 0.01488 0.01490 2.89871 D9 -2.90742 -0.00012 0.00000 0.00861 0.00859 -2.89883 D10 -0.00582 0.00010 0.00000 0.00801 0.00801 0.00219 D11 -1.25630 0.00020 0.00000 0.00669 0.00665 -1.24965 D12 0.98754 0.00026 0.00000 0.00443 0.00448 0.99203 D13 3.02341 0.00006 0.00000 0.00342 0.00342 3.02683 D14 0.87172 0.00004 0.00000 0.00613 0.00611 0.87783 D15 3.11556 0.00010 0.00000 0.00388 0.00394 3.11951 D16 -1.13175 -0.00010 0.00000 0.00287 0.00288 -1.12888 D17 2.90586 0.00012 0.00000 0.00986 0.00987 2.91573 D18 -1.13348 0.00019 0.00000 0.00760 0.00770 -1.12578 D19 0.90239 -0.00001 0.00000 0.00659 0.00663 0.90902 D20 -0.57132 -0.00027 0.00000 -0.01962 -0.01963 -0.59095 D21 -2.74965 -0.00027 0.00000 -0.02523 -0.02524 -2.77489 D22 1.53637 -0.00022 0.00000 -0.02567 -0.02569 1.51069 D23 1.24216 -0.00012 0.00000 -0.03422 -0.03421 1.20795 D24 -0.93617 -0.00012 0.00000 -0.03982 -0.03982 -0.97599 D25 -2.93333 -0.00007 0.00000 -0.04026 -0.04026 -2.97359 D26 3.03143 -0.00010 0.00000 -0.03180 -0.03181 2.99962 D27 0.85310 -0.00010 0.00000 -0.03741 -0.03742 0.81568 D28 -1.14406 -0.00005 0.00000 -0.03785 -0.03786 -1.18192 D29 1.13049 0.00035 0.00000 0.00614 0.00618 1.13667 D30 -1.76976 0.00013 0.00000 0.00639 0.00641 -1.76335 D31 2.97694 0.00030 0.00000 0.01596 0.01595 2.99290 D32 0.07669 0.00008 0.00000 0.01620 0.01618 0.09287 D33 -0.58634 -0.00003 0.00000 -0.00512 -0.00508 -0.59142 D34 2.79659 -0.00025 0.00000 -0.00487 -0.00485 2.79174 D35 -0.98426 -0.00002 0.00000 0.00280 0.00275 -0.98151 D36 1.25929 0.00002 0.00000 0.00252 0.00254 1.26183 D37 -3.01875 0.00018 0.00000 0.00441 0.00441 -3.01434 D38 -3.11227 -0.00004 0.00000 0.00470 0.00463 -3.10764 D39 -0.86872 0.00000 0.00000 0.00442 0.00442 -0.86429 D40 1.13643 0.00016 0.00000 0.00631 0.00629 1.14271 D41 1.13286 -0.00016 0.00000 0.00743 0.00736 1.14022 D42 -2.90677 -0.00012 0.00000 0.00715 0.00715 -2.89962 D43 -0.90163 0.00004 0.00000 0.00904 0.00902 -0.89261 D44 2.74533 0.00006 0.00000 -0.02158 -0.02157 2.72376 D45 -1.54047 0.00004 0.00000 -0.02208 -0.02207 -1.56253 D46 0.56393 -0.00003 0.00000 -0.01855 -0.01854 0.54539 D47 0.97924 -0.00002 0.00000 -0.03880 -0.03882 0.94042 D48 2.97662 -0.00005 0.00000 -0.03931 -0.03931 2.93731 D49 -1.20216 -0.00011 0.00000 -0.03577 -0.03579 -1.23795 D50 -0.80274 -0.00026 0.00000 -0.04256 -0.04256 -0.84531 D51 1.19464 -0.00028 0.00000 -0.04307 -0.04306 1.15158 D52 -2.98414 -0.00034 0.00000 -0.03953 -0.03953 -3.02367 D53 -0.00105 0.00008 0.00000 -0.00311 -0.00311 -0.00415 D54 -1.75114 0.00029 0.00000 -0.01485 -0.01483 -1.76598 D55 2.00755 0.00014 0.00000 -0.00521 -0.00522 2.00233 D56 1.79356 -0.00004 0.00000 -0.01907 -0.01908 1.77448 D57 0.04346 0.00016 0.00000 -0.03081 -0.03081 0.01266 D58 -2.48103 0.00001 0.00000 -0.02117 -0.02120 -2.50222 D59 -2.01470 -0.00006 0.00000 -0.00312 -0.00310 -2.01780 D60 2.51839 0.00014 0.00000 -0.01486 -0.01482 2.50356 D61 -0.00610 -0.00001 0.00000 -0.00522 -0.00521 -0.01132 D62 -1.91663 0.00041 0.00000 0.01351 0.01357 -1.90307 D63 2.67682 -0.00004 0.00000 0.01323 0.01324 2.69006 D64 0.10847 -0.00007 0.00000 -0.00010 -0.00010 0.10838 D65 1.89688 0.00025 0.00000 0.01811 0.01806 1.91494 D66 -0.09862 0.00008 0.00000 0.00828 0.00828 -0.09033 D67 -2.71163 -0.00003 0.00000 0.01810 0.01810 -2.69353 D68 0.00029 0.00002 0.00000 0.02734 0.02733 0.02762 D69 2.15608 0.00014 0.00000 0.03673 0.03671 2.19279 D70 -2.09186 0.00008 0.00000 0.03545 0.03545 -2.05641 D71 -2.16096 -0.00004 0.00000 0.03297 0.03297 -2.12799 D72 -0.00518 0.00008 0.00000 0.04235 0.04235 0.03717 D73 2.03007 0.00002 0.00000 0.04107 0.04109 2.07116 D74 2.09018 -0.00007 0.00000 0.03165 0.03164 2.12182 D75 -2.03722 0.00005 0.00000 0.04103 0.04102 -1.99620 D76 -0.00197 -0.00001 0.00000 0.03975 0.03975 0.03779 D77 0.16382 -0.00008 0.00000 -0.00814 -0.00817 0.15565 D78 -1.92328 -0.00007 0.00000 -0.00693 -0.00693 -1.93021 D79 2.24697 -0.00001 0.00000 -0.00879 -0.00880 2.23817 D80 -0.16756 0.00004 0.00000 0.00504 0.00506 -0.16250 D81 1.91677 0.00011 0.00000 0.00597 0.00597 1.92274 D82 -2.24946 -0.00002 0.00000 0.00453 0.00454 -2.24492 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.096868 0.001800 NO RMS Displacement 0.020328 0.001200 NO Predicted change in Energy=-1.410700D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096893 0.754850 -0.729347 2 6 0 1.182417 1.374665 0.108264 3 6 0 1.231493 -1.352532 0.031984 4 6 0 2.120566 -0.651570 -0.769166 5 1 0 2.612441 1.325988 -1.499021 6 1 0 2.655944 -1.160906 -1.568169 7 6 0 -0.772275 0.710973 -0.929539 8 1 0 -0.548303 1.382171 -1.741931 9 6 0 -0.757298 -0.678489 -0.968299 10 1 0 -0.510047 -1.304205 -1.809777 11 1 0 1.142059 -2.430933 -0.091071 12 1 0 1.057772 2.455086 0.052955 13 6 0 0.829695 -0.813956 1.389196 14 1 0 -0.142573 -1.232419 1.672199 15 1 0 1.543985 -1.197920 2.130758 16 6 0 0.822951 0.743360 1.438510 17 1 0 -0.141282 1.132667 1.783151 18 1 0 1.562573 1.084928 2.176081 19 8 0 -1.791818 -1.165899 -0.174356 20 8 0 -1.826923 1.128506 -0.121180 21 6 0 -2.387533 -0.041058 0.466015 22 1 0 -2.165527 -0.063030 1.541872 23 1 0 -3.473581 -0.053866 0.305263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386372 0.000000 3 C 2.401999 2.728704 0.000000 4 C 1.407183 2.399090 1.386953 0.000000 5 H 1.088296 2.151907 3.380157 2.164571 0.000000 6 H 2.164782 3.377991 2.150877 1.088329 2.488236 7 C 2.876478 2.310486 3.032766 3.201682 3.486955 8 H 2.901020 2.533509 3.713899 3.493599 3.170562 9 C 3.202806 3.022735 2.325982 2.884871 3.956607 10 H 3.493304 3.704006 2.535229 2.903262 4.094437 11 H 3.386491 3.811029 1.089078 2.140893 4.273033 12 H 2.140694 1.088993 3.811637 3.384779 2.469917 13 C 2.924922 2.560324 1.514440 2.520167 4.012399 14 H 3.838212 3.316381 2.143080 3.379267 4.918556 15 H 3.507024 3.292325 2.127535 3.006742 4.548297 16 C 2.514491 1.515690 2.556948 2.916070 3.488670 17 H 3.385974 2.148485 3.335762 3.848867 4.288708 18 H 2.972535 2.122342 3.263123 3.464283 3.829714 19 O 4.372570 3.921787 3.036086 3.990624 5.230845 20 O 3.988210 3.028096 3.941182 4.378495 4.652461 21 C 4.708761 3.857046 3.873719 4.713952 5.543457 22 H 4.898530 3.915473 3.934758 4.904882 5.831414 23 H 5.723165 4.874201 4.888654 5.727663 6.496084 6 7 8 9 10 6 H 0.000000 7 C 3.957836 0.000000 8 H 4.094463 1.077335 0.000000 9 C 3.498970 1.390084 2.210997 0.000000 10 H 3.178429 2.214616 2.687505 1.077375 0.000000 11 H 2.467111 3.773497 4.485803 2.729129 2.636840 12 H 4.272891 2.712250 2.636710 3.762544 4.478850 13 C 3.493074 3.204411 4.065194 2.845115 3.502668 14 H 4.282149 3.307921 4.319373 2.767120 3.502049 15 H 3.862627 4.286531 5.102181 3.894851 4.445015 16 C 4.003275 2.855425 3.521877 3.211164 4.064576 17 H 4.931156 2.816854 3.557263 3.351155 4.357002 18 H 4.500960 3.903362 4.460378 4.287023 5.088298 19 O 4.661044 2.265484 3.239797 1.392173 2.082467 20 O 5.237488 1.392860 2.079915 2.264275 3.240926 21 C 5.552353 2.263223 3.206770 2.263016 3.209318 22 H 5.841598 2.940767 3.935402 2.943273 3.938868 23 H 6.504334 3.067046 3.848436 3.064361 3.849581 11 12 13 14 15 11 H 0.000000 12 H 4.888868 0.000000 13 C 2.214357 3.538954 0.000000 14 H 2.489143 4.202437 1.095677 0.000000 15 H 2.572623 4.230617 1.098887 1.748126 0.000000 16 C 3.538020 2.214703 1.558111 2.211459 2.183498 17 H 4.225981 2.485981 2.210732 2.367688 2.896997 18 H 4.204532 2.576785 2.182214 2.920877 2.283373 19 O 3.196073 4.613390 3.072603 2.476731 4.054893 20 O 4.635231 3.179874 3.621051 3.409870 4.674024 21 C 4.298822 4.274515 3.435140 2.813195 4.423407 22 H 4.383331 4.352866 3.091691 2.340256 3.923677 23 H 5.206886 5.185717 4.502314 3.788550 5.460518 16 17 18 19 20 16 C 0.000000 17 H 1.095482 0.000000 18 H 1.098963 1.749226 0.000000 19 O 3.617129 3.440859 4.673619 0.000000 20 O 3.098839 2.543203 4.094874 2.295290 0.000000 21 C 3.445035 2.856243 4.449214 1.424857 1.423714 22 H 3.097087 2.363362 3.952057 2.073986 2.073682 23 H 4.514422 3.833567 5.491781 2.072433 2.071556 21 22 23 21 C 0.000000 22 H 1.098744 0.000000 23 H 1.097955 1.800081 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 2.106259 0.722404 -0.716606 2 6 0 1.186661 1.363083 0.099419 3 6 0 1.204676 -1.365233 0.057035 4 6 0 2.113921 -0.684580 -0.738969 5 1 0 2.640042 1.277980 -1.485240 6 1 0 2.655215 -1.209915 -1.523497 7 6 0 -0.759888 0.709411 -0.959828 8 1 0 -0.515803 1.367895 -1.776818 9 6 0 -0.760736 -0.680504 -0.981471 10 1 0 -0.508252 -1.319376 -1.811430 11 1 0 1.104377 -2.443957 -0.054253 12 1 0 1.075628 2.444116 0.029099 13 6 0 0.788880 -0.805333 1.401340 14 1 0 -0.192412 -1.208949 1.674599 15 1 0 1.487343 -1.188402 2.158282 16 6 0 0.799782 0.752445 1.431621 17 1 0 -0.164865 1.157151 1.756814 18 1 0 1.532199 1.094460 2.176142 19 8 0 -1.812773 -1.146033 -0.197477 20 8 0 -1.821581 1.149106 -0.172722 21 6 0 -2.404737 -0.006536 0.420053 22 1 0 -2.199226 -0.017823 1.499347 23 1 0 -3.488318 -0.008702 0.242983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097373 1.0115864 0.9478787 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 650.3835093271 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= 0.999982 0.003851 -0.000911 0.004520 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.488640722 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000092023 0.000228682 -0.000456050 2 6 -0.000375351 0.000324398 0.000242749 3 6 0.000174859 0.000124712 -0.000511969 4 6 -0.000244942 -0.000855721 0.000471343 5 1 0.000011908 0.000022630 0.000036067 6 1 0.000064706 0.000004183 0.000045409 7 6 -0.000174742 -0.001131677 -0.000360370 8 1 0.000445525 0.000175779 0.000039288 9 6 0.000199207 0.000607742 0.000008870 10 1 0.000084298 0.000023890 0.000160449 11 1 0.000033560 0.000005790 0.000032960 12 1 -0.000000209 0.000042809 -0.000005163 13 6 -0.000161514 0.000035957 -0.000009933 14 1 0.000124902 0.000002627 0.000116374 15 1 0.000146142 0.000019298 -0.000131863 16 6 0.000212073 0.000010484 0.000011865 17 1 -0.000114376 0.000006199 -0.000178898 18 1 -0.000148799 0.000055501 0.000081379 19 8 -0.000144399 -0.000070250 -0.000216832 20 8 -0.000075939 0.000380039 0.000595999 21 6 0.000068779 0.000052880 0.000062981 22 1 -0.000003131 -0.000070431 -0.000034473 23 1 -0.000030537 0.000004479 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001131677 RMS 0.000264797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000562880 RMS 0.000117052 Search for a saddle point. Step number 6 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04053 0.00107 0.00362 0.00443 0.00579 Eigenvalues --- 0.01390 0.01457 0.01675 0.01899 0.02157 Eigenvalues --- 0.02534 0.02683 0.02910 0.03061 0.03449 Eigenvalues --- 0.03770 0.04110 0.04326 0.04472 0.04737 Eigenvalues --- 0.04823 0.05154 0.06432 0.06689 0.07280 Eigenvalues --- 0.07602 0.08255 0.08334 0.08519 0.08871 Eigenvalues --- 0.09979 0.10220 0.10678 0.11450 0.11689 Eigenvalues --- 0.11749 0.13243 0.15108 0.18382 0.18918 Eigenvalues --- 0.23548 0.24682 0.26825 0.26990 0.28396 Eigenvalues --- 0.31692 0.32247 0.32344 0.32655 0.32849 Eigenvalues --- 0.33587 0.33841 0.33895 0.34778 0.35195 Eigenvalues --- 0.35357 0.35385 0.36001 0.36288 0.36524 Eigenvalues --- 0.36705 0.40785 0.46243 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 0.59555 0.58380 -0.15191 0.14350 -0.13345 D63 D67 D56 D3 D33 1 0.12908 -0.12046 -0.11204 -0.10880 0.10741 RFO step: Lambda0=7.879725284D-08 Lambda=-5.04606058D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967966 RMS(Int)= 0.00007470 Iteration 2 RMS(Cart)= 0.00008447 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61986 0.00025 0.00000 0.00028 0.00028 2.62014 R2 2.65919 0.00047 0.00000 0.00084 0.00084 2.66003 R3 2.05658 -0.00001 0.00000 0.00002 0.00002 2.05660 R4 4.36619 -0.00039 0.00000 0.01189 0.01189 4.37807 R5 2.05790 0.00004 0.00000 0.00011 0.00011 2.05801 R6 2.86424 -0.00013 0.00000 -0.00084 -0.00084 2.86340 R7 2.62096 -0.00056 0.00000 -0.00044 -0.00044 2.62052 R8 4.39547 0.00003 0.00000 -0.01562 -0.01562 4.37985 R9 2.05806 -0.00001 0.00000 -0.00002 -0.00002 2.05803 R10 2.86188 0.00008 0.00000 0.00123 0.00123 2.86311 R11 2.05664 0.00000 0.00000 -0.00003 -0.00003 2.05662 R12 2.03587 0.00017 0.00000 0.00004 0.00004 2.03590 R13 2.62688 -0.00046 0.00000 -0.00147 -0.00147 2.62541 R14 2.63212 0.00047 0.00000 0.00000 0.00000 2.63213 R15 2.03594 -0.00012 0.00000 -0.00012 -0.00012 2.03582 R16 2.63083 0.00004 0.00000 0.00114 0.00114 2.63196 R17 2.07053 -0.00008 0.00000 -0.00016 -0.00016 2.07036 R18 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R19 2.94440 0.00009 0.00000 0.00006 0.00006 2.94447 R20 2.07016 0.00005 0.00000 0.00012 0.00012 2.07028 R21 2.07674 -0.00003 0.00000 -0.00012 -0.00012 2.07662 R22 2.69259 0.00004 0.00000 -0.00095 -0.00095 2.69164 R23 2.69043 -0.00002 0.00000 0.00120 0.00120 2.69163 R24 2.07633 -0.00003 0.00000 0.00002 0.00002 2.07635 R25 2.07484 0.00003 0.00000 -0.00005 -0.00005 2.07478 A1 2.06579 -0.00006 0.00000 0.00175 0.00174 2.06753 A2 2.10034 0.00002 0.00000 -0.00096 -0.00095 2.09939 A3 2.09040 0.00005 0.00000 0.00003 0.00004 2.09044 A4 1.72971 -0.00010 0.00000 -0.00273 -0.00270 1.72700 A5 2.08102 0.00004 0.00000 -0.00012 -0.00013 2.08089 A6 2.09495 -0.00003 0.00000 0.00402 0.00396 2.09891 A7 1.73690 0.00005 0.00000 0.00209 0.00209 1.73899 A8 1.64479 -0.00001 0.00000 -0.00908 -0.00909 1.63570 A9 2.01602 0.00002 0.00000 0.00049 0.00050 2.01652 A10 1.72463 0.00003 0.00000 0.00126 0.00129 1.72592 A11 2.08038 -0.00006 0.00000 0.00066 0.00065 2.08103 A12 2.10366 0.00001 0.00000 -0.00443 -0.00448 2.09918 A13 1.73974 0.00011 0.00000 -0.00163 -0.00163 1.73811 A14 1.62632 -0.00010 0.00000 0.00934 0.00932 1.63564 A15 2.01708 0.00004 0.00000 -0.00008 -0.00007 2.01701 A16 2.06917 0.00002 0.00000 -0.00139 -0.00141 2.06775 A17 2.09070 -0.00003 0.00000 -0.00028 -0.00027 2.09043 A18 2.09773 0.00000 0.00000 0.00149 0.00150 2.09923 A19 1.55466 -0.00024 0.00000 -0.00744 -0.00742 1.54724 A20 1.86558 0.00021 0.00000 -0.00143 -0.00144 1.86414 A21 1.86899 -0.00028 0.00000 -0.00220 -0.00219 1.86680 A22 2.21364 0.00002 0.00000 0.00386 0.00384 2.21748 A23 1.99138 0.00004 0.00000 0.00211 0.00207 1.99345 A24 1.90072 0.00011 0.00000 0.00112 0.00110 1.90182 A25 1.86176 -0.00002 0.00000 0.00245 0.00243 1.86419 A26 1.54215 -0.00004 0.00000 0.00122 0.00123 1.54338 A27 1.86363 0.00004 0.00000 0.00259 0.00260 1.86622 A28 2.22027 0.00004 0.00000 -0.00149 -0.00148 2.21879 A29 1.90291 0.00001 0.00000 -0.00045 -0.00047 1.90244 A30 1.99613 -0.00004 0.00000 -0.00185 -0.00186 1.99427 A31 1.90825 0.00000 0.00000 0.00258 0.00261 1.91086 A32 1.88394 -0.00010 0.00000 -0.00408 -0.00405 1.87989 A33 1.96596 0.00011 0.00000 0.00172 0.00161 1.96757 A34 1.84320 0.00003 0.00000 0.00090 0.00089 1.84409 A35 1.94950 -0.00007 0.00000 -0.00058 -0.00056 1.94893 A36 1.90783 0.00002 0.00000 -0.00075 -0.00071 1.90712 A37 1.96871 -0.00005 0.00000 -0.00082 -0.00093 1.96778 A38 1.91436 -0.00005 0.00000 -0.00333 -0.00329 1.91106 A39 1.87545 0.00004 0.00000 0.00392 0.00395 1.87940 A40 1.94869 0.00002 0.00000 0.00014 0.00016 1.94885 A41 1.90602 0.00004 0.00000 0.00106 0.00110 1.90712 A42 1.84500 -0.00001 0.00000 -0.00077 -0.00079 1.84422 A43 1.86565 0.00006 0.00000 -0.00038 -0.00039 1.86525 A44 1.86634 -0.00016 0.00000 -0.00076 -0.00077 1.86557 A45 1.87394 -0.00001 0.00000 0.00011 0.00011 1.87405 A46 1.91750 -0.00009 0.00000 0.00054 0.00054 1.91805 A47 1.91616 0.00004 0.00000 -0.00001 -0.00001 1.91616 A48 1.91847 0.00009 0.00000 -0.00056 -0.00056 1.91791 A49 1.91632 -0.00003 0.00000 -0.00005 -0.00004 1.91628 A50 1.92089 0.00000 0.00000 -0.00003 -0.00003 1.92086 D1 -1.14266 0.00002 0.00000 0.00352 0.00352 -1.13914 D2 -2.99890 0.00002 0.00000 0.00279 0.00277 -2.99613 D3 0.60824 -0.00006 0.00000 -0.00785 -0.00789 0.60035 D4 1.75242 0.00007 0.00000 0.00730 0.00731 1.75972 D5 -0.10382 0.00006 0.00000 0.00657 0.00656 -0.09727 D6 -2.77987 -0.00002 0.00000 -0.00408 -0.00410 -2.78397 D7 -0.00232 0.00009 0.00000 0.00144 0.00144 -0.00088 D8 2.89871 0.00005 0.00000 0.00078 0.00080 2.89950 D9 -2.89883 0.00005 0.00000 -0.00217 -0.00218 -2.90102 D10 0.00219 0.00001 0.00000 -0.00282 -0.00282 -0.00063 D11 -1.24965 -0.00003 0.00000 -0.00683 -0.00683 -1.25648 D12 0.99203 -0.00006 0.00000 -0.00581 -0.00579 0.98624 D13 3.02683 0.00003 0.00000 -0.00631 -0.00631 3.02052 D14 0.87783 -0.00001 0.00000 -0.00715 -0.00716 0.87067 D15 3.11951 -0.00004 0.00000 -0.00614 -0.00612 3.11339 D16 -1.12888 0.00006 0.00000 -0.00663 -0.00664 -1.13551 D17 2.91573 0.00001 0.00000 -0.00835 -0.00834 2.90739 D18 -1.12578 -0.00001 0.00000 -0.00733 -0.00730 -1.13308 D19 0.90902 0.00008 0.00000 -0.00783 -0.00782 0.90120 D20 -0.59095 0.00006 0.00000 0.02255 0.02254 -0.56841 D21 -2.77489 0.00010 0.00000 0.02551 0.02552 -2.74938 D22 1.51069 0.00011 0.00000 0.02601 0.02601 1.53669 D23 1.20795 -0.00007 0.00000 0.01464 0.01461 1.22257 D24 -0.97599 -0.00003 0.00000 0.01760 0.01759 -0.95840 D25 -2.97359 -0.00001 0.00000 0.01810 0.01808 -2.95551 D26 2.99962 -0.00002 0.00000 0.01248 0.01246 3.01208 D27 0.81568 0.00003 0.00000 0.01544 0.01544 0.83112 D28 -1.18192 0.00004 0.00000 0.01594 0.01593 -1.16600 D29 1.13667 -0.00014 0.00000 0.00315 0.00314 1.13982 D30 -1.76335 -0.00010 0.00000 0.00406 0.00404 -1.75931 D31 2.99290 -0.00002 0.00000 0.00221 0.00223 2.99512 D32 0.09287 0.00002 0.00000 0.00312 0.00312 0.09600 D33 -0.59142 -0.00004 0.00000 -0.00762 -0.00759 -0.59900 D34 2.79174 0.00000 0.00000 -0.00671 -0.00669 2.78506 D35 -0.98151 -0.00006 0.00000 -0.00567 -0.00569 -0.98720 D36 1.26183 -0.00003 0.00000 -0.00632 -0.00632 1.25551 D37 -3.01434 -0.00008 0.00000 -0.00760 -0.00759 -3.02194 D38 -3.10764 -0.00004 0.00000 -0.00627 -0.00629 -3.11393 D39 -0.86429 -0.00001 0.00000 -0.00693 -0.00692 -0.87122 D40 1.14271 -0.00006 0.00000 -0.00820 -0.00819 1.13452 D41 1.14022 -0.00007 0.00000 -0.00799 -0.00802 1.13220 D42 -2.89962 -0.00004 0.00000 -0.00864 -0.00866 -2.90828 D43 -0.89261 -0.00009 0.00000 -0.00992 -0.00993 -0.90254 D44 2.72376 0.00006 0.00000 0.02462 0.02461 2.74837 D45 -1.56253 0.00004 0.00000 0.02484 0.02484 -1.53770 D46 0.54539 0.00007 0.00000 0.02221 0.02221 0.56760 D47 0.94042 0.00009 0.00000 0.01822 0.01822 0.95864 D48 2.93731 0.00007 0.00000 0.01843 0.01845 2.95576 D49 -1.23795 0.00010 0.00000 0.01580 0.01582 -1.22213 D50 -0.84531 0.00001 0.00000 0.01537 0.01537 -0.82994 D51 1.15158 -0.00001 0.00000 0.01558 0.01560 1.16718 D52 -3.02367 0.00002 0.00000 0.01295 0.01297 -3.01071 D53 -0.00415 -0.00004 0.00000 0.00474 0.00474 0.00059 D54 -1.76598 0.00001 0.00000 0.00175 0.00175 -1.76422 D55 2.00233 0.00000 0.00000 0.00880 0.00880 2.01113 D56 1.77448 -0.00018 0.00000 -0.00456 -0.00457 1.76991 D57 0.01266 -0.00013 0.00000 -0.00755 -0.00756 0.00510 D58 -2.50222 -0.00014 0.00000 -0.00050 -0.00051 -2.50273 D59 -2.01780 0.00012 0.00000 0.00749 0.00750 -2.01030 D60 2.50356 0.00017 0.00000 0.00451 0.00451 2.50808 D61 -0.01132 0.00016 0.00000 0.01156 0.01156 0.00024 D62 -1.90307 -0.00029 0.00000 -0.00533 -0.00532 -1.90838 D63 2.69006 0.00011 0.00000 0.00356 0.00356 2.69362 D64 0.10838 -0.00013 0.00000 -0.00759 -0.00760 0.10078 D65 1.91494 -0.00013 0.00000 -0.00685 -0.00687 1.90807 D66 -0.09033 -0.00013 0.00000 -0.01083 -0.01082 -0.10116 D67 -2.69353 -0.00017 0.00000 -0.00484 -0.00484 -2.69837 D68 0.02762 0.00001 0.00000 -0.02741 -0.02741 0.00021 D69 2.19279 -0.00008 0.00000 -0.03233 -0.03235 2.16044 D70 -2.05641 -0.00005 0.00000 -0.03254 -0.03254 -2.08895 D71 -2.12799 -0.00003 0.00000 -0.03166 -0.03165 -2.15964 D72 0.03717 -0.00011 0.00000 -0.03659 -0.03659 0.00058 D73 2.07116 -0.00008 0.00000 -0.03680 -0.03678 2.03438 D74 2.12182 -0.00003 0.00000 -0.03196 -0.03196 2.08985 D75 -1.99620 -0.00012 0.00000 -0.03689 -0.03691 -2.03311 D76 0.03779 -0.00008 0.00000 -0.03709 -0.03710 0.00069 D77 0.15565 0.00006 0.00000 0.00607 0.00606 0.16171 D78 -1.93021 0.00001 0.00000 0.00637 0.00637 -1.92384 D79 2.23817 0.00004 0.00000 0.00607 0.00607 2.24424 D80 -0.16250 0.00007 0.00000 0.00089 0.00090 -0.16160 D81 1.92274 0.00000 0.00000 0.00130 0.00130 1.92404 D82 -2.24492 0.00004 0.00000 0.00087 0.00087 -2.24405 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.044532 0.001800 NO RMS Displacement 0.009679 0.001200 NO Predicted change in Energy=-2.568978D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099084 0.750375 -0.729038 2 6 0 1.189245 1.375598 0.109846 3 6 0 1.222919 -1.352522 0.029773 4 6 0 2.116088 -0.656532 -0.770749 5 1 0 2.619251 1.320114 -1.496651 6 1 0 2.648822 -1.167066 -1.570736 7 6 0 -0.772894 0.712303 -0.928185 8 1 0 -0.544735 1.388741 -1.735071 9 6 0 -0.755839 -0.676278 -0.969732 10 1 0 -0.507764 -1.298579 -1.813415 11 1 0 1.128301 -2.430639 -0.091770 12 1 0 1.069220 2.456518 0.052926 13 6 0 0.835321 -0.811466 1.390850 14 1 0 -0.128283 -1.236802 1.692303 15 1 0 1.566433 -1.186792 2.120361 16 6 0 0.816258 0.745889 1.436617 17 1 0 -0.157053 1.128983 1.762386 18 1 0 1.539007 1.095529 2.186931 19 8 0 -1.795571 -1.166303 -0.183184 20 8 0 -1.823841 1.127965 -0.114062 21 6 0 -2.386676 -0.044798 0.466123 22 1 0 -2.162616 -0.074344 1.541386 23 1 0 -3.473048 -0.053484 0.307484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386521 0.000000 3 C 2.401173 2.729503 0.000000 4 C 1.407628 2.400842 1.386718 0.000000 5 H 1.088304 2.151471 3.379748 2.165003 0.000000 6 H 2.165005 3.379329 2.151563 1.088315 2.488459 7 C 2.879126 2.316777 3.027285 3.200736 3.492740 8 H 2.899896 2.531912 3.708611 3.491853 3.173699 9 C 3.200603 3.026390 2.317714 2.878880 3.956572 10 H 3.488515 3.705400 2.528936 2.895509 4.090980 11 H 3.386352 3.812061 1.089065 2.141073 4.273731 12 H 2.140797 1.089051 3.812210 3.386068 2.468845 13 C 2.920680 2.559196 1.515092 2.517316 4.007955 14 H 3.843557 3.326363 2.145494 3.382387 4.925058 15 H 3.486461 3.278763 2.125094 2.990286 4.525017 16 C 2.517087 1.515247 2.558889 2.920412 3.490642 17 H 3.382410 2.145746 3.326280 3.843437 4.285524 18 H 2.989263 2.124866 3.278139 3.485772 3.845275 19 O 4.374923 3.931444 3.031718 3.988254 5.234321 20 O 3.988749 3.031525 3.931444 4.374781 4.657203 21 C 4.709857 3.864151 3.863900 4.709453 5.547501 22 H 4.898682 3.922578 3.921806 4.898185 5.834419 23 H 5.724441 4.880401 4.880239 5.724045 6.500599 6 7 8 9 10 6 H 0.000000 7 C 3.956392 0.000000 8 H 4.093649 1.077354 0.000000 9 C 3.491962 1.389307 2.212377 0.000000 10 H 3.168631 2.213045 2.688715 1.077312 0.000000 11 H 2.468996 3.767256 4.481869 2.720034 2.631032 12 H 4.273381 2.719972 2.634755 3.767105 4.480051 13 C 3.490878 3.207202 4.064093 2.849984 3.508342 14 H 4.285394 3.328887 4.337488 2.791853 3.526738 15 H 3.846577 4.286332 5.094581 3.899005 4.448525 16 C 4.007725 2.849354 3.510722 3.206955 4.061476 17 H 4.924884 2.791425 3.528453 3.328961 4.336174 18 H 4.524499 3.898165 4.450849 4.286040 5.091541 19 O 4.655956 2.264962 3.240554 1.392775 2.081729 20 O 5.233907 1.392861 2.081295 2.264529 3.241601 21 C 5.546577 2.263092 3.208276 2.262758 3.209138 22 H 5.833462 2.940905 3.936157 2.940588 3.935984 23 H 6.499621 3.066617 3.850592 3.066330 3.852452 11 12 13 14 15 11 H 0.000000 12 H 4.889656 0.000000 13 C 2.214886 3.538993 0.000000 14 H 2.487401 4.214521 1.095590 0.000000 15 H 2.575391 4.218438 1.098900 1.748656 0.000000 16 C 3.538880 2.214688 1.558144 2.211018 2.183008 17 H 4.214373 2.487640 2.210924 2.366998 2.908842 18 H 4.218414 2.574290 2.183014 2.909344 2.283457 19 O 3.186837 4.624674 3.086273 2.510433 4.075513 20 O 4.623776 3.187906 3.619019 3.424909 4.673832 21 C 4.284687 4.286086 3.438628 2.832795 4.434830 22 H 4.364569 4.366411 3.090896 2.347892 3.934280 23 H 5.194486 5.195875 4.506691 3.808598 5.474238 16 17 18 19 20 16 C 0.000000 17 H 1.095546 0.000000 18 H 1.098902 1.748707 0.000000 19 O 3.619653 3.426123 4.674692 0.000000 20 O 3.085565 2.509829 4.074846 2.295483 0.000000 21 C 3.438870 2.833598 4.435370 1.424352 1.424349 22 H 3.091513 2.349281 3.935397 2.073943 2.073843 23 H 4.506893 3.809303 5.474783 2.071968 2.072054 21 22 23 21 C 0.000000 22 H 1.098756 0.000000 23 H 1.097929 1.800050 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 2.109472 0.703714 -0.727832 2 6 0 1.195103 1.364594 0.078150 3 6 0 1.195014 -1.364909 0.078517 4 6 0 2.109070 -0.703913 -0.728065 5 1 0 2.648482 1.244107 -1.503622 6 1 0 2.647288 -1.244352 -1.504388 7 6 0 -0.759407 0.695313 -0.970376 8 1 0 -0.510385 1.344804 -1.793079 9 6 0 -0.759526 -0.693994 -0.970981 10 1 0 -0.506681 -1.343909 -1.792126 11 1 0 1.088437 -2.444887 -0.012864 12 1 0 1.089822 2.444769 -0.012250 13 6 0 0.793784 -0.779223 1.416984 14 1 0 -0.179654 -1.183540 1.715753 15 1 0 1.508877 -1.141900 2.168441 16 6 0 0.793995 0.778921 1.416833 17 1 0 -0.179154 1.183458 1.716085 18 1 0 1.509704 1.141556 2.167727 19 8 0 -1.817264 -1.147728 -0.186673 20 8 0 -1.817167 1.147754 -0.185198 21 6 0 -2.403723 -0.000350 0.420259 22 1 0 -2.196395 -0.000963 1.499277 23 1 0 -3.487587 -0.000271 0.245083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9094207 1.0120809 0.9482673 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 650.4352159227 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= 0.999966 0.008215 0.000071 0.000766 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=164757679. 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) = -500.488667653 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -0.000015812 0.000177930 0.000008941 2 6 -0.000051410 -0.000009065 0.000010766 3 6 0.000098461 0.000138481 -0.000202671 4 6 -0.000091674 -0.000328418 0.000184055 5 1 -0.000020900 0.000003195 -0.000003377 6 1 -0.000001892 -0.000005930 0.000013481 7 6 -0.000152930 -0.000249678 -0.000150478 8 1 0.000221936 0.000035430 0.000090278 9 6 -0.000053023 0.000113481 -0.000107390 10 1 0.000022923 0.000032613 0.000040917 11 1 0.000047763 0.000006812 0.000042245 12 1 0.000006228 0.000003198 0.000011630 13 6 -0.000032299 -0.000039679 -0.000038138 14 1 0.000013442 0.000008998 -0.000002238 15 1 0.000014878 -0.000019534 -0.000025653 16 6 0.000003828 0.000057067 -0.000046318 17 1 -0.000004550 0.000009347 -0.000008248 18 1 -0.000000801 0.000008515 -0.000015773 19 8 0.000051322 -0.000064340 0.000070458 20 8 -0.000057547 0.000102287 0.000113677 21 6 0.000022171 0.000027878 0.000054862 22 1 -0.000006193 -0.000008385 -0.000031047 23 1 -0.000013923 -0.000000203 -0.000009980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328418 RMS 0.000086225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246651 RMS 0.000037707 Search for a saddle point. Step number 7 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04066 0.00124 0.00355 0.00454 0.00569 Eigenvalues --- 0.01394 0.01457 0.01676 0.01901 0.02162 Eigenvalues --- 0.02534 0.02683 0.02895 0.03059 0.03450 Eigenvalues --- 0.03770 0.04109 0.04327 0.04471 0.04737 Eigenvalues --- 0.04825 0.05156 0.06435 0.06688 0.07280 Eigenvalues --- 0.07601 0.08254 0.08335 0.08519 0.08873 Eigenvalues --- 0.09979 0.10219 0.10679 0.11451 0.11691 Eigenvalues --- 0.11748 0.13244 0.15106 0.18380 0.18921 Eigenvalues --- 0.23548 0.24679 0.26827 0.26990 0.28397 Eigenvalues --- 0.31695 0.32248 0.32344 0.32655 0.32850 Eigenvalues --- 0.33590 0.33843 0.33898 0.34777 0.35195 Eigenvalues --- 0.35357 0.35385 0.36002 0.36291 0.36520 Eigenvalues --- 0.36705 0.40787 0.46240 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 0.59063 0.58790 -0.15460 0.14290 -0.13360 D63 D67 D56 D3 D6 1 0.13112 -0.11938 -0.11505 -0.11066 -0.10620 RFO step: Lambda0=2.371675198D-07 Lambda=-2.82153044D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120636 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62014 -0.00003 0.00000 0.00012 0.00012 2.62026 R2 2.66003 0.00018 0.00000 0.00029 0.00029 2.66032 R3 2.05660 -0.00001 0.00000 -0.00001 -0.00001 2.05659 R4 4.37807 -0.00007 0.00000 0.00013 0.00013 4.37820 R5 2.05801 0.00000 0.00000 0.00004 0.00004 2.05805 R6 2.86340 -0.00009 0.00000 -0.00028 -0.00028 2.86312 R7 2.62052 -0.00025 0.00000 -0.00035 -0.00035 2.62017 R8 4.37985 0.00002 0.00000 -0.00571 -0.00571 4.37414 R9 2.05803 -0.00002 0.00000 0.00001 0.00001 2.05805 R10 2.86311 -0.00004 0.00000 0.00014 0.00014 2.86325 R11 2.05662 -0.00001 0.00000 -0.00004 -0.00004 2.05658 R12 2.03590 0.00000 0.00000 -0.00013 -0.00013 2.03578 R13 2.62541 -0.00010 0.00000 -0.00032 -0.00032 2.62509 R14 2.63213 0.00012 0.00000 0.00011 0.00011 2.63224 R15 2.03582 -0.00005 0.00000 -0.00006 -0.00006 2.03576 R16 2.63196 0.00003 0.00000 0.00031 0.00031 2.63227 R17 2.07036 -0.00002 0.00000 -0.00007 -0.00007 2.07029 R18 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R19 2.94447 0.00004 0.00000 0.00008 0.00008 2.94454 R20 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R21 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R22 2.69164 0.00004 0.00000 0.00013 0.00013 2.69177 R23 2.69163 0.00001 0.00000 0.00016 0.00016 2.69179 R24 2.07635 -0.00003 0.00000 -0.00013 -0.00013 2.07621 R25 2.07478 0.00002 0.00000 0.00011 0.00011 2.07490 A1 2.06753 -0.00002 0.00000 0.00004 0.00004 2.06757 A2 2.09939 0.00000 0.00000 -0.00008 -0.00008 2.09931 A3 2.09044 0.00002 0.00000 0.00006 0.00006 2.09050 A4 1.72700 0.00001 0.00000 -0.00028 -0.00028 1.72672 A5 2.08089 0.00001 0.00000 -0.00003 -0.00003 2.08086 A6 2.09891 0.00000 0.00000 0.00024 0.00024 2.09914 A7 1.73899 0.00001 0.00000 0.00050 0.00050 1.73949 A8 1.63570 -0.00002 0.00000 -0.00074 -0.00074 1.63497 A9 2.01652 0.00000 0.00000 0.00003 0.00003 2.01655 A10 1.72592 0.00004 0.00000 0.00178 0.00178 1.72770 A11 2.08103 -0.00002 0.00000 -0.00011 -0.00011 2.08092 A12 2.09918 0.00001 0.00000 -0.00051 -0.00051 2.09867 A13 1.73811 0.00003 0.00000 0.00082 0.00082 1.73894 A14 1.63564 -0.00005 0.00000 0.00039 0.00039 1.63603 A15 2.01701 -0.00001 0.00000 -0.00071 -0.00071 2.01630 A16 2.06775 0.00000 0.00000 -0.00040 -0.00040 2.06736 A17 2.09043 0.00001 0.00000 0.00008 0.00008 2.09050 A18 2.09923 -0.00001 0.00000 0.00019 0.00019 2.09942 A19 1.54724 -0.00008 0.00000 -0.00301 -0.00301 1.54424 A20 1.86414 0.00004 0.00000 -0.00008 -0.00008 1.86406 A21 1.86680 -0.00006 0.00000 -0.00083 -0.00083 1.86598 A22 2.21748 0.00001 0.00000 0.00103 0.00103 2.21851 A23 1.99345 0.00002 0.00000 0.00094 0.00094 1.99439 A24 1.90182 0.00003 0.00000 0.00048 0.00048 1.90230 A25 1.86419 -0.00002 0.00000 0.00039 0.00039 1.86458 A26 1.54338 -0.00001 0.00000 0.00102 0.00102 1.54440 A27 1.86622 -0.00003 0.00000 -0.00094 -0.00094 1.86529 A28 2.21879 0.00000 0.00000 -0.00033 -0.00033 2.21846 A29 1.90244 0.00002 0.00000 -0.00017 -0.00017 1.90227 A30 1.99427 0.00001 0.00000 0.00013 0.00013 1.99440 A31 1.91086 0.00000 0.00000 0.00018 0.00018 1.91104 A32 1.87989 -0.00004 0.00000 -0.00061 -0.00061 1.87928 A33 1.96757 0.00002 0.00000 0.00006 0.00006 1.96763 A34 1.84409 0.00001 0.00000 0.00024 0.00024 1.84433 A35 1.94893 -0.00001 0.00000 -0.00007 -0.00007 1.94886 A36 1.90712 0.00001 0.00000 0.00019 0.00019 1.90731 A37 1.96778 -0.00002 0.00000 -0.00031 -0.00031 1.96747 A38 1.91106 0.00000 0.00000 -0.00026 -0.00026 1.91081 A39 1.87940 -0.00001 0.00000 0.00035 0.00035 1.87975 A40 1.94885 0.00001 0.00000 0.00008 0.00008 1.94893 A41 1.90712 0.00001 0.00000 0.00022 0.00022 1.90734 A42 1.84422 0.00000 0.00000 -0.00005 -0.00005 1.84417 A43 1.86525 -0.00001 0.00000 0.00020 0.00020 1.86545 A44 1.86557 -0.00005 0.00000 -0.00018 -0.00018 1.86539 A45 1.87405 0.00001 0.00000 0.00022 0.00022 1.87427 A46 1.91805 -0.00002 0.00000 -0.00014 -0.00014 1.91791 A47 1.91616 0.00000 0.00000 0.00003 0.00003 1.91619 A48 1.91791 0.00000 0.00000 0.00004 0.00004 1.91795 A49 1.91628 0.00000 0.00000 -0.00013 -0.00013 1.91615 A50 1.92086 0.00000 0.00000 -0.00001 -0.00001 1.92085 D1 -1.13914 0.00002 0.00000 0.00066 0.00066 -1.13848 D2 -2.99613 0.00000 0.00000 0.00025 0.00025 -2.99587 D3 0.60035 -0.00001 0.00000 -0.00033 -0.00033 0.60002 D4 1.75972 0.00002 0.00000 0.00081 0.00081 1.76053 D5 -0.09727 -0.00001 0.00000 0.00040 0.00040 -0.09686 D6 -2.78397 -0.00001 0.00000 -0.00018 -0.00018 -2.78415 D7 -0.00088 0.00002 0.00000 0.00102 0.00102 0.00014 D8 2.89950 0.00000 0.00000 0.00047 0.00047 2.89997 D9 -2.90102 0.00002 0.00000 0.00089 0.00089 -2.90012 D10 -0.00063 0.00001 0.00000 0.00034 0.00034 -0.00029 D11 -1.25648 -0.00001 0.00000 0.00056 0.00056 -1.25592 D12 0.98624 -0.00002 0.00000 0.00054 0.00054 0.98678 D13 3.02052 0.00000 0.00000 0.00065 0.00065 3.02116 D14 0.87067 0.00000 0.00000 0.00059 0.00059 0.87127 D15 3.11339 -0.00001 0.00000 0.00057 0.00057 3.11396 D16 -1.13551 0.00001 0.00000 0.00068 0.00068 -1.13484 D17 2.90739 0.00000 0.00000 0.00053 0.00053 2.90792 D18 -1.13308 -0.00001 0.00000 0.00051 0.00051 -1.13257 D19 0.90120 0.00001 0.00000 0.00062 0.00062 0.90182 D20 -0.56841 0.00000 0.00000 0.00089 0.00089 -0.56752 D21 -2.74938 0.00000 0.00000 0.00121 0.00121 -2.74817 D22 1.53669 0.00001 0.00000 0.00122 0.00122 1.53791 D23 1.22257 0.00000 0.00000 0.00016 0.00016 1.22273 D24 -0.95840 -0.00001 0.00000 0.00047 0.00047 -0.95793 D25 -2.95551 0.00000 0.00000 0.00048 0.00048 -2.95503 D26 3.01208 0.00000 0.00000 0.00035 0.00035 3.01243 D27 0.83112 0.00000 0.00000 0.00066 0.00066 0.83178 D28 -1.16600 0.00000 0.00000 0.00067 0.00067 -1.16533 D29 1.13982 -0.00004 0.00000 -0.00057 -0.00057 1.13925 D30 -1.75931 -0.00003 0.00000 0.00000 0.00000 -1.75931 D31 2.99512 0.00001 0.00000 0.00149 0.00149 2.99662 D32 0.09600 0.00003 0.00000 0.00206 0.00206 0.09806 D33 -0.59900 -0.00001 0.00000 -0.00200 -0.00200 -0.60100 D34 2.78506 0.00000 0.00000 -0.00143 -0.00142 2.78363 D35 -0.98720 -0.00001 0.00000 0.00097 0.00097 -0.98623 D36 1.25551 -0.00001 0.00000 0.00107 0.00107 1.25658 D37 -3.02194 -0.00001 0.00000 0.00143 0.00143 -3.02051 D38 -3.11393 -0.00001 0.00000 0.00032 0.00032 -3.11361 D39 -0.87122 -0.00002 0.00000 0.00042 0.00042 -0.87079 D40 1.13452 -0.00001 0.00000 0.00078 0.00078 1.13530 D41 1.13220 0.00000 0.00000 0.00084 0.00084 1.13303 D42 -2.90828 0.00000 0.00000 0.00094 0.00094 -2.90734 D43 -0.90254 0.00000 0.00000 0.00130 0.00130 -0.90124 D44 2.74837 0.00002 0.00000 0.00259 0.00259 2.75096 D45 -1.53770 0.00001 0.00000 0.00264 0.00264 -1.53506 D46 0.56760 0.00002 0.00000 0.00251 0.00251 0.57011 D47 0.95864 0.00000 0.00000 0.00036 0.00036 0.95901 D48 2.95576 -0.00001 0.00000 0.00042 0.00042 2.95618 D49 -1.22213 -0.00001 0.00000 0.00028 0.00028 -1.22184 D50 -0.82994 -0.00001 0.00000 -0.00063 -0.00063 -0.83057 D51 1.16718 -0.00002 0.00000 -0.00058 -0.00058 1.16660 D52 -3.01071 -0.00001 0.00000 -0.00071 -0.00071 -3.01142 D53 0.00059 -0.00001 0.00000 -0.00102 -0.00102 -0.00043 D54 -1.76422 0.00001 0.00000 -0.00255 -0.00255 -1.76677 D55 2.01113 -0.00004 0.00000 -0.00199 -0.00199 2.00914 D56 1.76991 -0.00008 0.00000 -0.00462 -0.00463 1.76528 D57 0.00510 -0.00006 0.00000 -0.00616 -0.00616 -0.00106 D58 -2.50273 -0.00012 0.00000 -0.00560 -0.00560 -2.50834 D59 -2.01030 0.00003 0.00000 -0.00025 -0.00025 -2.01054 D60 2.50808 0.00005 0.00000 -0.00178 -0.00178 2.50630 D61 0.00024 -0.00001 0.00000 -0.00122 -0.00122 -0.00098 D62 -1.90838 -0.00004 0.00000 -0.00053 -0.00053 -1.90891 D63 2.69362 0.00009 0.00000 0.00301 0.00301 2.69662 D64 0.10078 0.00000 0.00000 -0.00082 -0.00082 0.09996 D65 1.90807 -0.00001 0.00000 0.00262 0.00262 1.91070 D66 -0.10116 0.00001 0.00000 0.00274 0.00274 -0.09842 D67 -2.69837 -0.00003 0.00000 0.00339 0.00339 -2.69498 D68 0.00021 0.00001 0.00000 -0.00177 -0.00177 -0.00156 D69 2.16044 0.00000 0.00000 -0.00229 -0.00229 2.15815 D70 -2.08895 0.00002 0.00000 -0.00216 -0.00216 -2.09111 D71 -2.15964 0.00000 0.00000 -0.00200 -0.00200 -2.16164 D72 0.00058 -0.00001 0.00000 -0.00251 -0.00251 -0.00193 D73 2.03438 0.00001 0.00000 -0.00239 -0.00239 2.03199 D74 2.08985 -0.00001 0.00000 -0.00237 -0.00237 2.08748 D75 -2.03311 -0.00002 0.00000 -0.00288 -0.00288 -2.03599 D76 0.00069 0.00000 0.00000 -0.00276 -0.00276 -0.00207 D77 0.16171 -0.00001 0.00000 -0.00319 -0.00320 0.15852 D78 -1.92384 -0.00001 0.00000 -0.00329 -0.00329 -1.92713 D79 2.24424 -0.00001 0.00000 -0.00321 -0.00321 2.24103 D80 -0.16160 0.00001 0.00000 0.00250 0.00250 -0.15910 D81 1.92404 0.00000 0.00000 0.00248 0.00248 1.92652 D82 -2.24405 0.00001 0.00000 0.00241 0.00241 -2.24164 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006097 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-1.292310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099113 0.750566 -0.728980 2 6 0 1.189194 1.375743 0.109958 3 6 0 1.221633 -1.352010 0.028222 4 6 0 2.115943 -0.656485 -0.771108 5 1 0 2.619560 1.320520 -1.496237 6 1 0 2.649082 -1.166918 -1.570864 7 6 0 -0.772635 0.711464 -0.928183 8 1 0 -0.541652 1.388245 -1.733888 9 6 0 -0.755256 -0.676972 -0.968792 10 1 0 -0.508880 -1.299483 -1.812776 11 1 0 1.127774 -2.430282 -0.092601 12 1 0 1.069202 2.456692 0.053115 13 6 0 0.835099 -0.811505 1.389903 14 1 0 -0.127946 -1.237300 1.692356 15 1 0 1.567470 -1.186937 2.118066 16 6 0 0.815376 0.745866 1.436247 17 1 0 -0.158486 1.128545 1.760878 18 1 0 1.537027 1.095726 2.187497 19 8 0 -1.793666 -1.166584 -0.179958 20 8 0 -1.823148 1.128068 -0.113881 21 6 0 -2.386394 -0.044363 0.466781 22 1 0 -2.164240 -0.072513 1.542404 23 1 0 -3.472542 -0.053670 0.306234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386584 0.000000 3 C 2.400864 2.729170 0.000000 4 C 1.407782 2.401060 1.386532 0.000000 5 H 1.088300 2.151478 3.379436 2.165177 0.000000 6 H 2.165174 3.379579 2.151498 1.088296 2.488732 7 C 2.878914 2.316846 3.024853 3.199975 3.492939 8 H 2.896569 2.528982 3.704484 3.488650 3.170856 9 C 3.200436 3.026256 2.314693 2.878068 3.956962 10 H 3.489834 3.706372 2.527194 2.896241 4.092890 11 H 3.386188 3.811906 1.089073 2.140842 4.273656 12 H 2.140854 1.089073 3.811832 3.386278 2.468803 13 C 2.920182 2.558847 1.515166 2.516855 4.007447 14 H 3.843731 3.326685 2.145662 3.382460 4.925277 15 H 3.484571 3.277640 2.124689 2.988231 4.522988 16 C 2.517183 1.515100 2.559035 2.920698 3.490669 17 H 3.382161 2.145433 3.325654 3.843216 4.285229 18 H 2.990136 2.124987 3.279231 3.486937 3.846077 19 O 4.373855 3.930003 3.028159 3.986815 5.234008 20 O 3.988105 3.030784 3.929589 4.374130 4.656781 21 C 4.709727 3.863787 3.862659 4.709363 5.547605 22 H 4.900287 3.923629 3.923518 4.900339 5.835976 23 H 5.723792 4.879910 4.878346 5.723217 6.500077 6 7 8 9 10 6 H 0.000000 7 C 3.955945 0.000000 8 H 4.090992 1.077287 0.000000 9 C 3.491711 1.389138 2.212717 0.000000 10 H 3.169987 2.212686 2.689085 1.077279 0.000000 11 H 2.468952 3.765677 4.479058 2.718016 2.629895 12 H 4.273626 2.720502 2.632453 3.767332 4.481154 13 C 3.490414 3.205895 4.061085 2.847941 3.507357 14 H 4.285491 3.328743 4.336333 2.790913 3.526319 15 H 3.844280 4.284816 5.090924 3.896642 4.446956 16 C 4.007984 2.848419 3.507696 3.205553 4.061189 17 H 4.924641 2.789657 3.525287 3.326729 4.334640 18 H 4.525649 3.897391 4.447891 4.284762 5.091655 19 O 4.655386 2.264819 3.241818 1.392938 2.081930 20 O 5.233603 1.392920 2.081909 2.264826 3.241380 21 C 5.546904 2.263055 3.209109 2.263113 3.208858 22 H 5.835942 2.941935 3.937092 2.942230 3.937373 23 H 6.499007 3.065732 3.851147 3.065590 3.850395 11 12 13 14 15 11 H 0.000000 12 H 4.889497 0.000000 13 C 2.214478 3.538774 0.000000 14 H 2.487189 4.214956 1.095552 0.000000 15 H 2.574158 4.217621 1.098881 1.748771 0.000000 16 C 3.538769 2.214590 1.558185 2.210972 2.183174 17 H 4.213680 2.487498 2.211024 2.367035 2.909977 18 H 4.218894 2.574233 2.183207 2.908662 2.283922 19 O 3.184239 4.623685 3.082360 2.507027 4.071678 20 O 4.622797 3.187291 3.617953 3.425079 4.673021 21 C 4.284262 4.285737 3.437830 2.832971 4.434553 22 H 4.366884 4.366922 3.092798 2.350683 3.936875 23 H 5.193290 5.195520 4.506042 3.809020 5.474372 16 17 18 19 20 16 C 0.000000 17 H 1.095553 0.000000 18 H 1.098890 1.748669 0.000000 19 O 3.616170 3.421736 4.670804 0.000000 20 O 3.083956 2.507154 4.072857 2.295792 0.000000 21 C 3.437391 2.830897 4.433272 1.424422 1.424432 22 H 3.091783 2.348046 3.934502 2.073849 2.073889 23 H 4.505822 3.807439 5.473211 2.072097 2.072076 21 22 23 21 C 0.000000 22 H 1.098685 0.000000 23 H 1.097988 1.800035 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 2.109996 0.703699 -0.726398 2 6 0 1.194917 1.364733 0.078760 3 6 0 1.193505 -1.364436 0.077970 4 6 0 2.109363 -0.704083 -0.726771 5 1 0 2.649941 1.244137 -1.501500 6 1 0 2.648594 -1.244594 -1.502314 7 6 0 -0.758467 0.694341 -0.971307 8 1 0 -0.505935 1.344003 -1.792716 9 6 0 -0.758334 -0.694797 -0.970701 10 1 0 -0.506544 -1.345082 -1.791835 11 1 0 1.087701 -2.444571 -0.012550 12 1 0 1.089789 2.444925 -0.011861 13 6 0 0.792254 -0.779017 1.416630 14 1 0 -0.180908 -1.183669 1.715705 15 1 0 1.507996 -1.141740 2.167420 16 6 0 0.791865 0.779168 1.416741 17 1 0 -0.182048 1.183364 1.713984 18 1 0 1.505866 1.142181 2.169059 19 8 0 -1.815442 -1.147868 -0.184874 20 8 0 -1.816404 1.147923 -0.186924 21 6 0 -2.403920 0.000315 0.418740 22 1 0 -2.199366 0.001334 1.498215 23 1 0 -3.487393 -0.000273 0.240793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100471 1.0127636 0.9487013 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 650.5369236806 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 0.000161 0.000305 0.000002 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668810 A.U. after 8 cycles NFock= 8 Conv=0.89D-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 -0.000012235 0.000027863 0.000042515 2 6 0.000002426 -0.000028814 -0.000040718 3 6 -0.000033516 -0.000022725 0.000060326 4 6 0.000031157 0.000024334 -0.000032170 5 1 -0.000003257 0.000001424 -0.000001071 6 1 0.000006464 -0.000000755 0.000003658 7 6 -0.000093458 0.000048607 -0.000075962 8 1 0.000021232 -0.000002905 0.000020306 9 6 -0.000001023 -0.000049542 0.000019530 10 1 0.000014912 0.000000161 0.000004211 11 1 0.000007133 0.000001823 -0.000007565 12 1 0.000005142 -0.000004720 0.000003508 13 6 0.000010052 -0.000004268 0.000006516 14 1 0.000008891 0.000001492 -0.000003966 15 1 -0.000000023 0.000002815 0.000006090 16 6 -0.000003460 0.000000792 -0.000009301 17 1 0.000006944 0.000003029 0.000010458 18 1 0.000012178 -0.000002054 -0.000007443 19 8 -0.000024665 -0.000003837 -0.000028002 20 8 0.000048271 0.000004828 0.000041923 21 6 -0.000005064 -0.000000498 0.000002505 22 1 0.000003024 -0.000004345 -0.000009478 23 1 -0.000001126 0.000007296 -0.000005871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093458 RMS 0.000024286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045105 RMS 0.000010634 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04080 0.00124 0.00346 0.00527 0.00564 Eigenvalues --- 0.01398 0.01457 0.01678 0.01900 0.02194 Eigenvalues --- 0.02532 0.02707 0.02823 0.03070 0.03384 Eigenvalues --- 0.03771 0.04109 0.04328 0.04468 0.04736 Eigenvalues --- 0.04827 0.05163 0.06431 0.06683 0.07280 Eigenvalues --- 0.07605 0.08256 0.08345 0.08522 0.08878 Eigenvalues --- 0.09979 0.10217 0.10678 0.11454 0.11691 Eigenvalues --- 0.11748 0.13248 0.15107 0.18380 0.18938 Eigenvalues --- 0.23548 0.24678 0.26827 0.26989 0.28393 Eigenvalues --- 0.31705 0.32249 0.32346 0.32656 0.32849 Eigenvalues --- 0.33595 0.33852 0.33917 0.34772 0.35194 Eigenvalues --- 0.35358 0.35384 0.36009 0.36293 0.36501 Eigenvalues --- 0.36704 0.40786 0.46231 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 R13 1 -0.59101 -0.58221 0.16158 -0.14258 0.13496 D63 D56 D67 D3 D20 1 -0.13398 0.11930 0.11627 0.11141 -0.10636 RFO step: Lambda0=8.130042500D-09 Lambda=-3.22029953D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046390 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62026 -0.00004 0.00000 -0.00005 -0.00005 2.62021 R2 2.66032 0.00000 0.00000 -0.00003 -0.00003 2.66029 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37820 0.00001 0.00000 -0.00099 -0.00099 4.37721 R5 2.05805 -0.00001 0.00000 -0.00001 -0.00001 2.05804 R6 2.86312 0.00000 0.00000 0.00001 0.00001 2.86313 R7 2.62017 0.00005 0.00000 0.00018 0.00018 2.62035 R8 4.37414 0.00003 0.00000 0.00065 0.00065 4.37478 R9 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86325 -0.00001 0.00000 -0.00005 -0.00005 2.86320 R11 2.05658 0.00000 0.00000 0.00000 0.00000 2.05658 R12 2.03578 -0.00001 0.00000 -0.00003 -0.00003 2.03575 R13 2.62509 0.00004 0.00000 0.00016 0.00016 2.62525 R14 2.63224 -0.00002 0.00000 -0.00010 -0.00010 2.63213 R15 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 R16 2.63227 0.00000 0.00000 -0.00001 -0.00001 2.63226 R17 2.07029 -0.00001 0.00000 -0.00002 -0.00002 2.07028 R18 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R19 2.94454 0.00000 0.00000 -0.00001 -0.00001 2.94454 R20 2.07029 0.00000 0.00000 0.00000 0.00000 2.07029 R21 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.69177 0.00001 0.00000 -0.00002 -0.00002 2.69174 R23 2.69179 0.00000 0.00000 0.00004 0.00004 2.69183 R24 2.07621 -0.00001 0.00000 -0.00002 -0.00002 2.07619 R25 2.07490 0.00000 0.00000 0.00002 0.00002 2.07492 A1 2.06757 0.00001 0.00000 -0.00008 -0.00008 2.06749 A2 2.09931 -0.00001 0.00000 0.00004 0.00004 2.09935 A3 2.09050 0.00000 0.00000 0.00003 0.00003 2.09053 A4 1.72672 0.00000 0.00000 0.00033 0.00033 1.72705 A5 2.08086 0.00000 0.00000 -0.00002 -0.00002 2.08085 A6 2.09914 0.00000 0.00000 -0.00015 -0.00015 2.09899 A7 1.73949 -0.00001 0.00000 -0.00011 -0.00011 1.73938 A8 1.63497 0.00002 0.00000 0.00036 0.00036 1.63532 A9 2.01655 0.00000 0.00000 -0.00009 -0.00009 2.01646 A10 1.72770 -0.00001 0.00000 -0.00018 -0.00018 1.72752 A11 2.08092 0.00000 0.00000 -0.00015 -0.00015 2.08077 A12 2.09867 -0.00001 0.00000 -0.00002 -0.00002 2.09865 A13 1.73894 0.00000 0.00000 0.00019 0.00019 1.73912 A14 1.63603 0.00002 0.00000 0.00009 0.00009 1.63612 A15 2.01630 0.00001 0.00000 0.00013 0.00013 2.01643 A16 2.06736 -0.00001 0.00000 0.00000 0.00000 2.06735 A17 2.09050 0.00000 0.00000 0.00004 0.00004 2.09054 A18 2.09942 0.00000 0.00000 -0.00001 -0.00001 2.09942 A19 1.54424 -0.00002 0.00000 -0.00013 -0.00013 1.54410 A20 1.86406 0.00000 0.00000 0.00006 0.00006 1.86412 A21 1.86598 -0.00001 0.00000 -0.00043 -0.00043 1.86555 A22 2.21851 0.00001 0.00000 0.00006 0.00006 2.21857 A23 1.99439 0.00001 0.00000 0.00019 0.00019 1.99458 A24 1.90230 0.00000 0.00000 0.00003 0.00003 1.90233 A25 1.86458 -0.00001 0.00000 -0.00012 -0.00012 1.86447 A26 1.54440 0.00000 0.00000 -0.00018 -0.00018 1.54422 A27 1.86529 0.00002 0.00000 0.00029 0.00029 1.86558 A28 2.21846 0.00000 0.00000 0.00000 0.00000 2.21847 A29 1.90227 0.00000 0.00000 -0.00004 -0.00004 1.90223 A30 1.99440 0.00000 0.00000 0.00007 0.00007 1.99447 A31 1.91104 0.00000 0.00000 0.00001 0.00001 1.91105 A32 1.87928 0.00000 0.00000 0.00008 0.00008 1.87936 A33 1.96763 -0.00001 0.00000 -0.00009 -0.00009 1.96754 A34 1.84433 0.00000 0.00000 -0.00002 -0.00002 1.84431 A35 1.94886 0.00000 0.00000 0.00003 0.00003 1.94889 A36 1.90731 0.00000 0.00000 0.00000 0.00000 1.90731 A37 1.96747 0.00001 0.00000 0.00004 0.00004 1.96751 A38 1.91081 0.00000 0.00000 0.00012 0.00012 1.91092 A39 1.87975 -0.00001 0.00000 -0.00019 -0.00019 1.87956 A40 1.94893 0.00000 0.00000 0.00002 0.00002 1.94894 A41 1.90734 0.00000 0.00000 -0.00006 -0.00006 1.90729 A42 1.84417 0.00000 0.00000 0.00007 0.00007 1.84424 A43 1.86545 -0.00001 0.00000 0.00002 0.00002 1.86547 A44 1.86539 0.00000 0.00000 0.00006 0.00006 1.86545 A45 1.87427 0.00001 0.00000 0.00005 0.00005 1.87432 A46 1.91791 -0.00001 0.00000 0.00001 0.00001 1.91792 A47 1.91619 0.00001 0.00000 -0.00002 -0.00002 1.91617 A48 1.91795 0.00000 0.00000 -0.00009 -0.00009 1.91787 A49 1.91615 -0.00001 0.00000 -0.00001 -0.00001 1.91614 A50 1.92085 0.00001 0.00000 0.00005 0.00005 1.92090 D1 -1.13848 -0.00001 0.00000 -0.00017 -0.00017 -1.13865 D2 -2.99587 -0.00001 0.00000 -0.00025 -0.00025 -2.99612 D3 0.60002 0.00001 0.00000 0.00041 0.00041 0.60044 D4 1.76053 -0.00001 0.00000 -0.00022 -0.00022 1.76032 D5 -0.09686 0.00000 0.00000 -0.00029 -0.00029 -0.09716 D6 -2.78415 0.00001 0.00000 0.00037 0.00037 -2.78378 D7 0.00014 0.00000 0.00000 0.00001 0.00001 0.00015 D8 2.89997 0.00000 0.00000 0.00013 0.00013 2.90010 D9 -2.90012 0.00000 0.00000 0.00005 0.00005 -2.90007 D10 -0.00029 0.00000 0.00000 0.00017 0.00017 -0.00012 D11 -1.25592 0.00000 0.00000 -0.00034 -0.00034 -1.25626 D12 0.98678 0.00001 0.00000 -0.00031 -0.00031 0.98646 D13 3.02116 0.00000 0.00000 -0.00045 -0.00046 3.02071 D14 0.87127 0.00000 0.00000 -0.00029 -0.00029 0.87097 D15 3.11396 0.00000 0.00000 -0.00026 -0.00026 3.11370 D16 -1.13484 0.00000 0.00000 -0.00040 -0.00040 -1.13524 D17 2.90792 0.00000 0.00000 -0.00032 -0.00032 2.90760 D18 -1.13257 0.00001 0.00000 -0.00029 -0.00029 -1.13286 D19 0.90182 0.00000 0.00000 -0.00044 -0.00044 0.90138 D20 -0.56752 -0.00001 0.00000 -0.00074 -0.00074 -0.56826 D21 -2.74817 -0.00002 0.00000 -0.00088 -0.00088 -2.74905 D22 1.53791 -0.00001 0.00000 -0.00092 -0.00092 1.53699 D23 1.22273 0.00000 0.00000 -0.00016 -0.00016 1.22256 D24 -0.95793 0.00000 0.00000 -0.00030 -0.00030 -0.95823 D25 -2.95503 0.00000 0.00000 -0.00034 -0.00034 -2.95537 D26 3.01243 0.00000 0.00000 -0.00012 -0.00012 3.01231 D27 0.83178 0.00000 0.00000 -0.00025 -0.00025 0.83152 D28 -1.16533 0.00000 0.00000 -0.00030 -0.00030 -1.16562 D29 1.13925 0.00001 0.00000 -0.00017 -0.00017 1.13907 D30 -1.75931 0.00001 0.00000 -0.00030 -0.00030 -1.75961 D31 2.99662 0.00000 0.00000 -0.00011 -0.00011 2.99650 D32 0.09806 0.00000 0.00000 -0.00024 -0.00024 0.09782 D33 -0.60100 -0.00001 0.00000 -0.00016 -0.00016 -0.60116 D34 2.78363 -0.00001 0.00000 -0.00029 -0.00029 2.78334 D35 -0.98623 0.00000 0.00000 -0.00036 -0.00036 -0.98659 D36 1.25658 0.00000 0.00000 -0.00045 -0.00045 1.25613 D37 -3.02051 0.00000 0.00000 -0.00040 -0.00040 -3.02091 D38 -3.11361 0.00000 0.00000 -0.00020 -0.00020 -3.11381 D39 -0.87079 0.00000 0.00000 -0.00029 -0.00029 -0.87108 D40 1.13530 0.00001 0.00000 -0.00024 -0.00024 1.13507 D41 1.13303 -0.00001 0.00000 -0.00039 -0.00039 1.13265 D42 -2.90734 -0.00001 0.00000 -0.00047 -0.00047 -2.90781 D43 -0.90124 -0.00001 0.00000 -0.00042 -0.00042 -0.90167 D44 2.75096 0.00000 0.00000 -0.00020 -0.00020 2.75076 D45 -1.53506 0.00000 0.00000 -0.00018 -0.00018 -1.53523 D46 0.57011 0.00000 0.00000 -0.00019 -0.00019 0.56992 D47 0.95901 0.00001 0.00000 -0.00004 -0.00004 0.95897 D48 2.95618 0.00001 0.00000 -0.00002 -0.00002 2.95616 D49 -1.22184 0.00001 0.00000 -0.00002 -0.00002 -1.22187 D50 -0.83057 0.00000 0.00000 -0.00032 -0.00032 -0.83089 D51 1.16660 0.00000 0.00000 -0.00030 -0.00030 1.16630 D52 -3.01142 0.00000 0.00000 -0.00031 -0.00031 -3.01172 D53 -0.00043 0.00001 0.00000 0.00045 0.00045 0.00002 D54 -1.76677 0.00001 0.00000 0.00079 0.00079 -1.76599 D55 2.00914 0.00002 0.00000 0.00071 0.00071 2.00985 D56 1.76528 -0.00001 0.00000 0.00035 0.00035 1.76563 D57 -0.00106 -0.00001 0.00000 0.00069 0.00069 -0.00038 D58 -2.50834 0.00000 0.00000 0.00061 0.00061 -2.50773 D59 -2.01054 0.00002 0.00000 0.00090 0.00090 -2.00964 D60 2.50630 0.00002 0.00000 0.00124 0.00124 2.50753 D61 -0.00098 0.00003 0.00000 0.00116 0.00116 0.00019 D62 -1.90891 -0.00002 0.00000 -0.00118 -0.00118 -1.91009 D63 2.69662 0.00000 0.00000 -0.00089 -0.00089 2.69574 D64 0.09996 -0.00003 0.00000 -0.00132 -0.00132 0.09864 D65 1.91070 -0.00002 0.00000 -0.00053 -0.00053 1.91017 D66 -0.09842 -0.00002 0.00000 -0.00053 -0.00053 -0.09894 D67 -2.69498 -0.00001 0.00000 -0.00057 -0.00057 -2.69555 D68 -0.00156 0.00000 0.00000 0.00055 0.00055 -0.00100 D69 2.15815 0.00000 0.00000 0.00075 0.00075 2.15890 D70 -2.09111 0.00000 0.00000 0.00081 0.00081 -2.09031 D71 -2.16164 0.00000 0.00000 0.00058 0.00058 -2.16106 D72 -0.00193 0.00000 0.00000 0.00078 0.00078 -0.00116 D73 2.03199 0.00000 0.00000 0.00084 0.00084 2.03282 D74 2.08748 0.00000 0.00000 0.00059 0.00059 2.08808 D75 -2.03599 0.00000 0.00000 0.00079 0.00079 -2.03520 D76 -0.00207 0.00000 0.00000 0.00085 0.00085 -0.00122 D77 0.15852 0.00000 0.00000 -0.00028 -0.00028 0.15823 D78 -1.92713 0.00000 0.00000 -0.00022 -0.00022 -1.92735 D79 2.24103 0.00000 0.00000 -0.00027 -0.00027 2.24075 D80 -0.15910 0.00001 0.00000 0.00098 0.00098 -0.15812 D81 1.92652 0.00000 0.00000 0.00097 0.00097 1.92750 D82 -2.24164 0.00000 0.00000 0.00098 0.00098 -2.24066 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002128 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.569495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098948 0.750498 -0.729158 2 6 0 1.188886 1.375611 0.109626 3 6 0 1.221661 -1.352066 0.028500 4 6 0 2.115978 -0.656543 -0.770986 5 1 0 2.619306 1.320393 -1.496521 6 1 0 2.649312 -1.167108 -1.570528 7 6 0 -0.772719 0.711637 -0.927962 8 1 0 -0.541859 1.388667 -1.733471 9 6 0 -0.755362 -0.676874 -0.968939 10 1 0 -0.508550 -1.299166 -1.812952 11 1 0 1.127993 -2.430360 -0.092287 12 1 0 1.068863 2.456553 0.052762 13 6 0 0.835166 -0.811422 1.390109 14 1 0 -0.127941 -1.237047 1.692569 15 1 0 1.567433 -1.186848 2.118386 16 6 0 0.815685 0.745957 1.436199 17 1 0 -0.157884 1.128838 1.761463 18 1 0 1.537983 1.095790 2.186841 19 8 0 -1.794168 -1.166608 -0.180711 20 8 0 -1.822616 1.128057 -0.112865 21 6 0 -2.386683 -0.044608 0.466579 22 1 0 -2.165041 -0.073639 1.542272 23 1 0 -3.472761 -0.053299 0.305469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386556 0.000000 3 C 2.400928 2.729080 0.000000 4 C 1.407765 2.400964 1.386627 0.000000 5 H 1.088301 2.151479 3.379518 2.165182 0.000000 6 H 2.165183 3.379524 2.151578 1.088296 2.488783 7 C 2.878803 2.316322 3.025102 3.200176 3.492804 8 H 2.896509 2.528371 3.704884 3.489034 3.170768 9 C 3.200308 3.025905 2.315036 2.878227 3.956741 10 H 3.489238 3.705675 2.527326 2.895998 4.092152 11 H 3.386180 3.811810 1.089073 2.140835 4.273644 12 H 2.140817 1.089070 3.811760 3.386204 2.468808 13 C 2.920279 2.558879 1.515141 2.516903 4.007546 14 H 3.843713 3.326518 2.145642 3.382494 4.925258 15 H 3.484871 3.277897 2.124730 2.988411 4.523301 16 C 2.517053 1.515103 2.558932 2.920519 3.490541 17 H 3.382252 2.145519 3.325837 3.843349 4.285317 18 H 2.989474 2.124850 3.278795 3.486186 3.845369 19 O 4.374065 3.930112 3.028760 3.987208 5.234050 20 O 3.987610 3.029840 3.929200 4.373836 4.656412 21 C 4.709869 3.863823 3.862836 4.709563 5.547695 22 H 4.901041 3.924491 3.923727 4.900823 5.836743 23 H 5.723678 4.879662 4.878638 5.723344 6.499807 6 7 8 9 10 6 H 0.000000 7 C 3.956371 0.000000 8 H 4.091712 1.077270 0.000000 9 C 3.491997 1.389224 2.212815 0.000000 10 H 3.169906 2.212763 2.689215 1.077274 0.000000 11 H 2.468888 3.766060 4.479605 2.718503 2.630316 12 H 4.273618 2.719922 2.631621 3.766966 4.480462 13 C 3.490417 3.206003 4.061199 2.848331 3.507572 14 H 4.285537 3.328707 4.336294 2.791250 3.526669 15 H 3.844338 4.284950 5.091090 3.897054 4.447217 16 C 4.007794 2.848414 3.507536 3.205827 4.061171 17 H 4.924823 2.790177 3.525551 3.327563 4.335275 18 H 4.524774 3.897296 4.447512 4.284940 5.091410 19 O 4.655760 2.264850 3.241724 1.392933 2.081968 20 O 5.233612 1.392864 2.081975 2.264877 3.241677 21 C 5.547166 2.263080 3.209030 2.263113 3.208981 22 H 5.836368 2.942325 3.937455 2.942324 3.937436 23 H 6.499209 3.065405 3.850550 3.065489 3.850512 11 12 13 14 15 11 H 0.000000 12 H 4.889423 0.000000 13 C 2.214545 3.538752 0.000000 14 H 2.487384 4.214734 1.095543 0.000000 15 H 2.574200 4.217789 1.098885 1.748752 0.000000 16 C 3.538756 2.214528 1.558182 2.210986 2.183172 17 H 4.213996 2.487447 2.211031 2.367077 2.909728 18 H 4.218560 2.574110 2.183161 2.908906 2.283855 19 O 3.184951 4.623716 3.083346 2.508077 4.072667 20 O 4.622645 3.186374 3.617224 3.424212 4.672226 21 C 4.284518 4.285772 3.438199 2.833173 4.434885 22 H 4.366921 4.367911 3.093334 2.350720 3.937322 23 H 5.193802 5.195148 4.506598 3.809610 5.474957 16 17 18 19 20 16 C 0.000000 17 H 1.095551 0.000000 18 H 1.098891 1.748714 0.000000 19 O 3.617130 3.423235 4.671935 0.000000 20 O 3.083217 2.506878 4.072261 2.295844 0.000000 21 C 3.438068 2.832180 4.434276 1.424409 1.424455 22 H 3.093173 2.350038 3.936422 2.073837 2.073839 23 H 4.506454 3.808645 5.474260 2.072078 2.072097 21 22 23 21 C 0.000000 22 H 1.098673 0.000000 23 H 1.097998 1.800063 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 2.109867 0.703190 -0.727013 2 6 0 1.194719 1.364576 0.077730 3 6 0 1.193487 -1.364504 0.078806 4 6 0 2.109354 -0.704575 -0.726437 5 1 0 2.649718 1.243182 -1.502494 6 1 0 2.648710 -1.245600 -1.501534 7 6 0 -0.758530 0.694125 -0.971395 8 1 0 -0.506122 1.343652 -1.792927 9 6 0 -0.758489 -0.695098 -0.970516 10 1 0 -0.506332 -1.345562 -1.791390 11 1 0 1.087812 -2.444697 -0.011175 12 1 0 1.089613 2.444725 -0.013405 13 6 0 0.792371 -0.778311 1.417139 14 1 0 -0.180860 -1.182602 1.716445 15 1 0 1.508021 -1.140717 2.168175 16 6 0 0.792310 0.779871 1.416283 17 1 0 -0.181282 1.184474 1.714016 18 1 0 1.507021 1.143138 2.167806 19 8 0 -1.815973 -1.147887 -0.185041 20 8 0 -1.815806 1.147957 -0.186362 21 6 0 -2.404161 0.000398 0.418632 22 1 0 -2.200083 0.001030 1.498185 23 1 0 -3.487556 0.000385 0.240155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100412 1.0127254 0.9486687 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 650.5304711689 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 0.000199 -0.000031 0.000036 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668974 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000014887 -0.000007780 0.000001969 2 6 -0.000023912 0.000003006 -0.000000933 3 6 0.000021819 0.000003645 -0.000004254 4 6 -0.000007770 -0.000004267 0.000009589 5 1 -0.000001516 -0.000000388 -0.000000566 6 1 0.000000008 -0.000000573 0.000000034 7 6 -0.000007772 -0.000012768 -0.000016326 8 1 0.000010538 0.000003724 0.000008336 9 6 -0.000006661 0.000014198 0.000001457 10 1 -0.000004576 0.000002846 -0.000001933 11 1 -0.000002420 0.000001402 0.000001349 12 1 0.000001886 -0.000000749 -0.000000156 13 6 0.000000659 0.000000913 -0.000004829 14 1 -0.000002777 -0.000001371 -0.000001566 15 1 -0.000002042 0.000001763 0.000003140 16 6 0.000005186 0.000000494 0.000002332 17 1 0.000002252 -0.000000006 0.000002514 18 1 0.000002021 -0.000000238 -0.000001535 19 8 0.000004389 -0.000007969 0.000000169 20 8 -0.000003174 0.000001383 0.000001751 21 6 -0.000000890 0.000002433 0.000004227 22 1 0.000000864 0.000000287 -0.000004138 23 1 -0.000001001 0.000000015 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023912 RMS 0.000006340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013054 RMS 0.000002400 Search for a saddle point. Step number 9 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04076 0.00098 0.00397 0.00525 0.00574 Eigenvalues --- 0.01401 0.01447 0.01671 0.01931 0.02254 Eigenvalues --- 0.02496 0.02721 0.02762 0.03048 0.03340 Eigenvalues --- 0.03771 0.04108 0.04328 0.04463 0.04736 Eigenvalues --- 0.04829 0.05163 0.06426 0.06686 0.07280 Eigenvalues --- 0.07607 0.08258 0.08352 0.08525 0.08877 Eigenvalues --- 0.09977 0.10217 0.10676 0.11451 0.11692 Eigenvalues --- 0.11748 0.13258 0.15109 0.18383 0.18961 Eigenvalues --- 0.23549 0.24678 0.26827 0.26988 0.28392 Eigenvalues --- 0.31709 0.32251 0.32349 0.32658 0.32850 Eigenvalues --- 0.33599 0.33856 0.33941 0.34774 0.35194 Eigenvalues --- 0.35359 0.35385 0.36015 0.36294 0.36493 Eigenvalues --- 0.36704 0.40786 0.46229 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 -0.58609 -0.58300 0.16142 -0.15202 0.13476 D63 D67 D56 D3 D54 1 -0.12857 0.11890 0.11854 0.10959 -0.10863 RFO step: Lambda0=1.680746299D-09 Lambda=-6.19380696D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045095 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62021 0.00001 0.00000 0.00015 0.00015 2.62036 R2 2.66029 0.00000 0.00000 -0.00003 -0.00003 2.66026 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R4 4.37721 0.00000 0.00000 -0.00172 -0.00172 4.37550 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86313 0.00000 0.00000 0.00004 0.00004 2.86317 R7 2.62035 -0.00001 0.00000 -0.00010 -0.00010 2.62024 R8 4.37478 0.00001 0.00000 0.00148 0.00148 4.37626 R9 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R10 2.86320 0.00000 0.00000 -0.00004 -0.00004 2.86316 R11 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R12 2.03575 0.00000 0.00000 0.00001 0.00001 2.03576 R13 2.62525 -0.00001 0.00000 -0.00005 -0.00005 2.62520 R14 2.63213 0.00000 0.00000 0.00011 0.00011 2.63225 R15 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R16 2.63226 0.00000 0.00000 -0.00009 -0.00009 2.63218 R17 2.07028 0.00000 0.00000 0.00001 0.00001 2.07029 R18 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R19 2.94454 0.00000 0.00000 0.00000 0.00000 2.94453 R20 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R21 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R22 2.69174 0.00000 0.00000 0.00008 0.00008 2.69182 R23 2.69183 0.00000 0.00000 -0.00005 -0.00005 2.69178 R24 2.07619 0.00000 0.00000 -0.00002 -0.00002 2.07617 R25 2.07492 0.00000 0.00000 0.00001 0.00001 2.07492 A1 2.06749 0.00000 0.00000 -0.00010 -0.00010 2.06739 A2 2.09935 0.00000 0.00000 0.00004 0.00004 2.09939 A3 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A4 1.72705 0.00000 0.00000 0.00035 0.00035 1.72740 A5 2.08085 0.00000 0.00000 -0.00006 -0.00006 2.08079 A6 2.09899 0.00000 0.00000 -0.00030 -0.00030 2.09869 A7 1.73938 0.00000 0.00000 -0.00018 -0.00018 1.73921 A8 1.63532 0.00000 0.00000 0.00060 0.00060 1.63592 A9 2.01646 0.00000 0.00000 0.00001 0.00001 2.01647 A10 1.72752 0.00000 0.00000 -0.00024 -0.00024 1.72728 A11 2.08077 0.00000 0.00000 0.00008 0.00008 2.08085 A12 2.09865 0.00000 0.00000 0.00020 0.00020 2.09885 A13 1.73912 0.00000 0.00000 0.00016 0.00016 1.73928 A14 1.63612 0.00000 0.00000 -0.00050 -0.00050 1.63562 A15 2.01643 0.00000 0.00000 -0.00002 -0.00002 2.01641 A16 2.06735 0.00000 0.00000 0.00008 0.00008 2.06744 A17 2.09054 0.00000 0.00000 -0.00002 -0.00002 2.09053 A18 2.09942 0.00000 0.00000 -0.00005 -0.00005 2.09937 A19 1.54410 0.00000 0.00000 0.00016 0.00016 1.54426 A20 1.86412 0.00000 0.00000 0.00028 0.00028 1.86440 A21 1.86555 0.00000 0.00000 -0.00002 -0.00002 1.86553 A22 2.21857 0.00000 0.00000 -0.00009 -0.00009 2.21848 A23 1.99458 0.00000 0.00000 -0.00011 -0.00011 1.99447 A24 1.90233 0.00000 0.00000 -0.00007 -0.00007 1.90226 A25 1.86447 0.00000 0.00000 -0.00026 -0.00026 1.86421 A26 1.54422 0.00000 0.00000 -0.00012 -0.00012 1.54411 A27 1.86558 0.00000 0.00000 -0.00010 -0.00010 1.86548 A28 2.21847 0.00000 0.00000 0.00011 0.00011 2.21857 A29 1.90223 0.00000 0.00000 0.00010 0.00010 1.90232 A30 1.99447 0.00000 0.00000 0.00009 0.00009 1.99456 A31 1.91105 0.00000 0.00000 -0.00010 -0.00010 1.91095 A32 1.87936 0.00000 0.00000 0.00015 0.00015 1.87952 A33 1.96754 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84431 0.00000 0.00000 -0.00006 -0.00006 1.84425 A35 1.94889 0.00000 0.00000 0.00005 0.00005 1.94894 A36 1.90731 0.00000 0.00000 -0.00003 -0.00003 1.90728 A37 1.96751 0.00000 0.00000 0.00000 0.00000 1.96751 A38 1.91092 0.00000 0.00000 0.00011 0.00012 1.91104 A39 1.87956 0.00000 0.00000 -0.00013 -0.00013 1.87943 A40 1.94894 0.00000 0.00000 -0.00004 -0.00004 1.94891 A41 1.90729 0.00000 0.00000 -0.00001 -0.00001 1.90728 A42 1.84424 0.00000 0.00000 0.00006 0.00006 1.84430 A43 1.86547 0.00000 0.00000 -0.00002 -0.00002 1.86545 A44 1.86545 0.00000 0.00000 0.00001 0.00001 1.86546 A45 1.87432 0.00000 0.00000 0.00001 0.00001 1.87433 A46 1.91792 0.00000 0.00000 -0.00004 -0.00004 1.91788 A47 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A48 1.91787 0.00000 0.00000 0.00002 0.00002 1.91788 A49 1.91614 0.00000 0.00000 0.00003 0.00003 1.91617 A50 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 D1 -1.13865 0.00000 0.00000 -0.00023 -0.00023 -1.13888 D2 -2.99612 0.00000 0.00000 -0.00021 -0.00021 -2.99634 D3 0.60044 0.00000 0.00000 0.00062 0.00062 0.60106 D4 1.76032 0.00000 0.00000 -0.00046 -0.00046 1.75985 D5 -0.09716 0.00000 0.00000 -0.00045 -0.00045 -0.09761 D6 -2.78378 0.00000 0.00000 0.00039 0.00039 -2.78339 D7 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D8 2.90010 0.00000 0.00000 -0.00008 -0.00008 2.90002 D9 -2.90007 0.00000 0.00000 0.00006 0.00006 -2.90001 D10 -0.00012 0.00000 0.00000 0.00015 0.00015 0.00003 D11 -1.25626 0.00000 0.00000 -0.00002 -0.00002 -1.25628 D12 0.98646 0.00000 0.00000 0.00000 0.00000 0.98646 D13 3.02071 0.00000 0.00000 0.00005 0.00005 3.02076 D14 0.87097 0.00000 0.00000 -0.00003 -0.00003 0.87095 D15 3.11370 0.00000 0.00000 -0.00001 -0.00001 3.11369 D16 -1.13524 0.00000 0.00000 0.00004 0.00004 -1.13520 D17 2.90760 0.00000 0.00000 0.00009 0.00009 2.90769 D18 -1.13286 0.00000 0.00000 0.00011 0.00011 -1.13275 D19 0.90138 0.00000 0.00000 0.00016 0.00016 0.90155 D20 -0.56826 0.00000 0.00000 -0.00134 -0.00134 -0.56960 D21 -2.74905 0.00000 0.00000 -0.00138 -0.00138 -2.75043 D22 1.53699 0.00000 0.00000 -0.00144 -0.00144 1.53555 D23 1.22256 0.00000 0.00000 -0.00062 -0.00062 1.22194 D24 -0.95823 0.00000 0.00000 -0.00067 -0.00067 -0.95889 D25 -2.95537 0.00000 0.00000 -0.00072 -0.00072 -2.95610 D26 3.01231 0.00000 0.00000 -0.00052 -0.00052 3.01179 D27 0.83152 0.00000 0.00000 -0.00056 -0.00056 0.83096 D28 -1.16562 0.00000 0.00000 -0.00062 -0.00062 -1.16624 D29 1.13907 0.00000 0.00000 -0.00032 -0.00032 1.13876 D30 -1.75961 0.00000 0.00000 -0.00041 -0.00041 -1.76002 D31 2.99650 0.00000 0.00000 -0.00025 -0.00025 2.99625 D32 0.09782 0.00000 0.00000 -0.00035 -0.00035 0.09748 D33 -0.60116 0.00000 0.00000 0.00038 0.00038 -0.60079 D34 2.78334 0.00000 0.00000 0.00028 0.00028 2.78362 D35 -0.98659 0.00000 0.00000 0.00004 0.00004 -0.98655 D36 1.25613 0.00000 0.00000 0.00006 0.00006 1.25619 D37 -3.02091 0.00000 0.00000 0.00010 0.00010 -3.02080 D38 -3.11381 0.00000 0.00000 -0.00002 -0.00002 -3.11383 D39 -0.87108 0.00000 0.00000 0.00000 0.00000 -0.87108 D40 1.13507 0.00000 0.00000 0.00005 0.00005 1.13511 D41 1.13265 0.00000 0.00000 0.00009 0.00009 1.13273 D42 -2.90781 0.00000 0.00000 0.00010 0.00010 -2.90771 D43 -0.90167 0.00000 0.00000 0.00015 0.00015 -0.90151 D44 2.75076 0.00000 0.00000 -0.00114 -0.00114 2.74962 D45 -1.53523 0.00000 0.00000 -0.00117 -0.00117 -1.53641 D46 0.56992 0.00000 0.00000 -0.00111 -0.00111 0.56881 D47 0.95897 0.00000 0.00000 -0.00059 -0.00059 0.95838 D48 2.95616 0.00000 0.00000 -0.00062 -0.00062 2.95554 D49 -1.22187 0.00000 0.00000 -0.00056 -0.00056 -1.22243 D50 -0.83089 0.00000 0.00000 -0.00051 -0.00051 -0.83140 D51 1.16630 0.00000 0.00000 -0.00055 -0.00055 1.16576 D52 -3.01172 0.00000 0.00000 -0.00048 -0.00048 -3.01221 D53 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D54 -1.76599 0.00000 0.00000 0.00035 0.00035 -1.76564 D55 2.00985 0.00000 0.00000 -0.00018 -0.00018 2.00967 D56 1.76563 0.00000 0.00000 0.00043 0.00043 1.76607 D57 -0.00038 0.00000 0.00000 0.00076 0.00076 0.00038 D58 -2.50773 -0.00001 0.00000 0.00023 0.00023 -2.50750 D59 -2.00964 0.00000 0.00000 -0.00007 -0.00007 -2.00970 D60 2.50753 0.00000 0.00000 0.00026 0.00026 2.50779 D61 0.00019 0.00000 0.00000 -0.00027 -0.00027 -0.00008 D62 -1.91009 0.00000 0.00000 -0.00016 -0.00016 -1.91025 D63 2.69574 0.00001 0.00000 -0.00030 -0.00030 2.69544 D64 0.09864 0.00000 0.00000 0.00013 0.00013 0.09877 D65 1.91017 0.00000 0.00000 0.00000 0.00000 1.91016 D66 -0.09894 0.00000 0.00000 0.00031 0.00031 -0.09864 D67 -2.69555 0.00000 0.00000 -0.00015 -0.00015 -2.69570 D68 -0.00100 0.00000 0.00000 0.00150 0.00150 0.00050 D69 2.15890 0.00000 0.00000 0.00163 0.00163 2.16053 D70 -2.09031 0.00000 0.00000 0.00168 0.00168 -2.08863 D71 -2.16106 0.00000 0.00000 0.00161 0.00161 -2.15945 D72 -0.00116 0.00000 0.00000 0.00174 0.00174 0.00058 D73 2.03282 0.00000 0.00000 0.00179 0.00179 2.03461 D74 2.08808 0.00000 0.00000 0.00167 0.00167 2.08975 D75 -2.03520 0.00000 0.00000 0.00179 0.00179 -2.03341 D76 -0.00122 0.00000 0.00000 0.00184 0.00184 0.00062 D77 0.15823 0.00000 0.00000 -0.00023 -0.00023 0.15801 D78 -1.92735 0.00000 0.00000 -0.00023 -0.00023 -1.92758 D79 2.24075 0.00000 0.00000 -0.00020 -0.00020 2.24056 D80 -0.15812 0.00000 0.00000 0.00006 0.00006 -0.15806 D81 1.92750 0.00000 0.00000 0.00003 0.00003 1.92752 D82 -2.24066 0.00000 0.00000 0.00008 0.00008 -2.24058 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-3.012904D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098746 0.750558 -0.729262 2 6 0 1.188250 1.375466 0.109337 3 6 0 1.222189 -1.352191 0.028729 4 6 0 2.116214 -0.656471 -0.770818 5 1 0 2.618879 1.320472 -1.496759 6 1 0 2.649786 -1.167013 -1.570222 7 6 0 -0.772569 0.711709 -0.927851 8 1 0 -0.541898 1.388749 -1.733414 9 6 0 -0.755500 -0.676771 -0.969055 10 1 0 -0.508561 -1.299064 -1.813021 11 1 0 1.128693 -2.430501 -0.092012 12 1 0 1.068014 2.456381 0.052413 13 6 0 0.834940 -0.811501 1.390080 14 1 0 -0.128537 -1.236869 1.691749 15 1 0 1.566466 -1.187177 2.118976 16 6 0 0.815942 0.745880 1.436219 17 1 0 -0.157223 1.128992 1.762407 18 1 0 1.539079 1.095487 2.186152 19 8 0 -1.794182 -1.166534 -0.180762 20 8 0 -1.822508 1.128142 -0.112713 21 6 0 -2.386694 -0.044508 0.466576 22 1 0 -2.165133 -0.073671 1.542272 23 1 0 -3.472763 -0.053152 0.305370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088298 2.151574 3.379495 2.165172 0.000000 6 H 2.165164 3.379527 2.151503 1.088300 2.488761 7 C 2.878437 2.315414 3.025522 3.200257 3.492301 8 H 2.896310 2.527710 3.705388 3.489280 3.170359 9 C 3.200233 3.025354 2.315819 2.878619 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811755 1.089070 2.140831 4.273613 12 H 2.140855 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515119 2.516978 4.007691 14 H 3.843430 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516926 1.515127 2.558900 2.920327 3.490430 17 H 3.382458 2.145621 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709707 3.863182 3.863390 4.709759 5.547398 22 H 4.901009 3.924090 3.924204 4.901018 5.836619 23 H 5.723472 4.878978 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092114 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689198 1.077267 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273632 2.718923 2.630748 3.766330 4.479821 13 C 3.490478 3.205785 4.061156 2.848362 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447343 16 C 4.007596 2.848397 3.507647 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328604 4.336194 18 H 4.523596 3.897181 4.447411 4.285012 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392925 2.081958 2.264849 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209027 22 H 5.836648 2.942374 3.937471 2.942373 3.937487 23 H 6.499549 3.065436 3.850414 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487406 4.214173 1.095550 0.000000 15 H 2.574096 4.218371 1.098888 1.748722 0.000000 16 C 3.538743 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367090 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622991 3.083159 2.507113 4.072245 20 O 4.623198 3.185374 3.616992 3.423288 4.671862 21 C 4.285199 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093217 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748749 0.000000 19 O 3.617278 3.424176 4.672221 0.000000 20 O 3.083300 2.507838 4.072606 2.295859 0.000000 21 C 3.438285 2.833165 4.434888 1.424451 1.424426 22 H 3.093497 2.350864 3.937347 2.073837 2.073818 23 H 4.506691 3.809623 5.474968 2.072095 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098002 1.800067 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 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100621 1.0127396 0.9486801 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 650.5328355137 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 -0.000287 0.000001 -0.000061 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.488668990 A.U. after 7 cycles NFock= 7 Conv=0.74D-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 -0.000015459 0.000015681 0.000013920 2 6 0.000019270 -0.000014144 -0.000017311 3 6 -0.000014973 -0.000008343 0.000015851 4 6 0.000011797 0.000006205 -0.000010323 5 1 -0.000000260 0.000000258 0.000000070 6 1 0.000001206 -0.000000040 0.000000925 7 6 -0.000008701 0.000023068 0.000000212 8 1 0.000004245 -0.000001325 0.000001450 9 6 0.000003032 -0.000019559 0.000000802 10 1 0.000000892 -0.000001232 0.000000151 11 1 0.000001046 -0.000000111 -0.000002898 12 1 -0.000000490 -0.000000435 0.000002324 13 6 -0.000000862 -0.000002996 0.000001540 14 1 0.000001804 0.000000556 0.000001214 15 1 0.000001186 -0.000000344 -0.000001437 16 6 -0.000001798 0.000000419 -0.000002316 17 1 -0.000001608 -0.000000117 -0.000001986 18 1 -0.000001679 0.000000991 0.000001161 19 8 -0.000001626 0.000002996 -0.000001030 20 8 0.000000926 -0.000000428 -0.000002245 21 6 0.000001332 -0.000000598 -0.000001105 22 1 0.000000332 -0.000001413 0.000000956 23 1 0.000000389 0.000000910 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023068 RMS 0.000007110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020780 RMS 0.000002859 Search for a saddle point. Step number 10 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04059 0.00138 0.00422 0.00510 0.00568 Eigenvalues --- 0.01404 0.01445 0.01667 0.01930 0.02251 Eigenvalues --- 0.02472 0.02720 0.02766 0.03030 0.03327 Eigenvalues --- 0.03771 0.04107 0.04328 0.04464 0.04732 Eigenvalues --- 0.04829 0.05161 0.06429 0.06684 0.07280 Eigenvalues --- 0.07606 0.08258 0.08353 0.08525 0.08882 Eigenvalues --- 0.09977 0.10216 0.10676 0.11451 0.11692 Eigenvalues --- 0.11748 0.13258 0.15109 0.18383 0.18965 Eigenvalues --- 0.23549 0.24679 0.26827 0.26988 0.28392 Eigenvalues --- 0.31711 0.32251 0.32349 0.32658 0.32850 Eigenvalues --- 0.33600 0.33856 0.33941 0.34774 0.35194 Eigenvalues --- 0.35359 0.35385 0.36016 0.36294 0.36489 Eigenvalues --- 0.36704 0.40786 0.46222 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 R13 1 -0.58409 -0.58374 0.16157 -0.15257 0.13491 D63 D67 D56 D3 D54 1 -0.12789 0.11885 0.11868 0.11058 -0.10895 RFO step: Lambda0=4.834505365D-11 Lambda=-1.43301981D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015368 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 -0.00002 0.00000 -0.00008 -0.00008 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37550 0.00000 0.00000 0.00035 0.00035 4.37585 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86317 R7 2.62024 0.00002 0.00000 0.00006 0.00006 2.62030 R8 4.37626 0.00000 0.00000 -0.00031 -0.00031 4.37595 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 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03575 R13 2.62520 0.00002 0.00000 0.00006 0.00006 2.62526 R14 2.63225 0.00000 0.00000 -0.00004 -0.00004 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63218 0.00000 0.00000 0.00002 0.00002 2.63219 R17 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07029 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00000 0.00000 2.94454 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07028 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.69182 0.00000 0.00000 -0.00002 -0.00002 2.69180 R23 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R24 2.07617 0.00000 0.00000 0.00000 0.00000 2.07618 R25 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A1 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A4 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A5 2.08079 0.00000 0.00000 0.00002 0.00002 2.08081 A6 2.09869 0.00000 0.00000 0.00009 0.00009 2.09878 A7 1.73921 0.00000 0.00000 0.00004 0.00004 1.73924 A8 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A9 2.01647 0.00000 0.00000 -0.00004 -0.00004 2.01643 A10 1.72728 0.00000 0.00000 0.00005 0.00005 1.72733 A11 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A12 2.09885 0.00000 0.00000 -0.00007 -0.00007 2.09878 A13 1.73928 0.00000 0.00000 -0.00004 -0.00004 1.73924 A14 1.63562 0.00000 0.00000 0.00015 0.00015 1.63577 A15 2.01641 0.00000 0.00000 0.00004 0.00004 2.01645 A16 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09054 A18 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A19 1.54426 0.00000 0.00000 -0.00009 -0.00009 1.54418 A20 1.86440 0.00000 0.00000 -0.00009 -0.00009 1.86431 A21 1.86553 0.00000 0.00000 0.00000 0.00000 1.86554 A22 2.21848 0.00000 0.00000 0.00004 0.00004 2.21851 A23 1.99447 0.00000 0.00000 0.00006 0.00006 1.99453 A24 1.90226 0.00000 0.00000 0.00001 0.00001 1.90227 A25 1.86421 0.00000 0.00000 0.00007 0.00007 1.86427 A26 1.54411 0.00000 0.00000 0.00003 0.00003 1.54414 A27 1.86548 0.00000 0.00000 0.00005 0.00005 1.86552 A28 2.21857 0.00000 0.00000 -0.00003 -0.00003 2.21855 A29 1.90232 0.00000 0.00000 -0.00004 -0.00004 1.90229 A30 1.99456 0.00000 0.00000 -0.00003 -0.00003 1.99454 A31 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96751 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94894 0.00000 0.00000 -0.00002 -0.00002 1.94892 A36 1.90728 0.00000 0.00000 0.00001 0.00001 1.90729 A37 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91099 A39 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A40 1.94891 0.00000 0.00000 0.00001 0.00001 1.94892 A41 1.90728 0.00000 0.00000 0.00001 0.00001 1.90728 A42 1.84430 0.00000 0.00000 -0.00002 -0.00002 1.84428 A43 1.86545 0.00000 0.00000 0.00001 0.00001 1.86546 A44 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86546 A45 1.87433 0.00000 0.00000 0.00000 0.00000 1.87433 A46 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A47 1.91614 0.00000 0.00000 0.00002 0.00002 1.91615 A48 1.91788 0.00000 0.00000 0.00000 0.00000 1.91788 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 D1 -1.13888 0.00000 0.00000 0.00004 0.00004 -1.13884 D2 -2.99634 0.00000 0.00000 0.00002 0.00002 -2.99632 D3 0.60106 0.00000 0.00000 -0.00014 -0.00014 0.60092 D4 1.75985 0.00000 0.00000 0.00007 0.00007 1.75993 D5 -0.09761 0.00000 0.00000 0.00006 0.00006 -0.09755 D6 -2.78339 0.00000 0.00000 -0.00011 -0.00011 -2.78350 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90002 0.00000 0.00000 0.00001 0.00001 2.90004 D9 -2.90001 0.00000 0.00000 -0.00002 -0.00002 -2.90003 D10 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 -1.25628 0.00000 0.00000 0.00008 0.00008 -1.25620 D12 0.98646 0.00000 0.00000 0.00006 0.00006 0.98653 D13 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D14 0.87095 0.00000 0.00000 0.00009 0.00009 0.87104 D15 3.11369 0.00000 0.00000 0.00008 0.00008 3.11377 D16 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D17 2.90769 0.00000 0.00000 0.00002 0.00002 2.90772 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90155 0.00000 0.00000 -0.00001 -0.00001 0.90153 D20 -0.56960 0.00000 0.00000 0.00039 0.00039 -0.56921 D21 -2.75043 0.00000 0.00000 0.00040 0.00040 -2.75003 D22 1.53555 0.00000 0.00000 0.00043 0.00043 1.53598 D23 1.22194 0.00000 0.00000 0.00025 0.00025 1.22219 D24 -0.95889 0.00000 0.00000 0.00026 0.00026 -0.95863 D25 -2.95610 0.00000 0.00000 0.00029 0.00029 -2.95581 D26 3.01179 0.00000 0.00000 0.00022 0.00022 3.01201 D27 0.83096 0.00000 0.00000 0.00023 0.00023 0.83119 D28 -1.16624 0.00000 0.00000 0.00025 0.00025 -1.16599 D29 1.13876 0.00000 0.00000 0.00007 0.00007 1.13882 D30 -1.76002 0.00000 0.00000 0.00007 0.00007 -1.75995 D31 2.99625 0.00000 0.00000 0.00004 0.00004 2.99629 D32 0.09748 0.00000 0.00000 0.00004 0.00004 0.09751 D33 -0.60079 0.00000 0.00000 -0.00012 -0.00012 -0.60091 D34 2.78362 0.00000 0.00000 -0.00012 -0.00012 2.78350 D35 -0.98655 0.00000 0.00000 0.00005 0.00005 -0.98651 D36 1.25619 0.00000 0.00000 0.00005 0.00005 1.25624 D37 -3.02080 0.00000 0.00000 0.00003 0.00003 -3.02077 D38 -3.11383 0.00000 0.00000 0.00009 0.00009 -3.11374 D39 -0.87108 0.00000 0.00000 0.00008 0.00008 -0.87100 D40 1.13511 0.00000 0.00000 0.00007 0.00007 1.13518 D41 1.13273 0.00000 0.00000 0.00002 0.00002 1.13275 D42 -2.90771 0.00000 0.00000 0.00002 0.00002 -2.90769 D43 -0.90151 0.00000 0.00000 0.00001 0.00001 -0.90151 D44 2.74962 0.00000 0.00000 0.00038 0.00038 2.75000 D45 -1.53641 0.00000 0.00000 0.00041 0.00041 -1.53600 D46 0.56881 0.00000 0.00000 0.00037 0.00037 0.56919 D47 0.95838 0.00000 0.00000 0.00024 0.00024 0.95862 D48 2.95554 0.00000 0.00000 0.00027 0.00027 2.95580 D49 -1.22243 0.00000 0.00000 0.00023 0.00023 -1.22219 D50 -0.83140 0.00000 0.00000 0.00021 0.00021 -0.83119 D51 1.16576 0.00000 0.00000 0.00023 0.00023 1.16599 D52 -3.01221 0.00000 0.00000 0.00020 0.00020 -3.01201 D53 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D54 -1.76564 0.00000 0.00000 -0.00015 -0.00015 -1.76578 D55 2.00967 0.00000 0.00000 0.00001 0.00001 2.00969 D56 1.76607 0.00000 0.00000 -0.00023 -0.00023 1.76584 D57 0.00038 0.00000 0.00000 -0.00032 -0.00032 0.00006 D58 -2.50750 0.00000 0.00000 -0.00016 -0.00016 -2.50765 D59 -2.00970 0.00000 0.00000 -0.00002 -0.00002 -2.00973 D60 2.50779 0.00000 0.00000 -0.00011 -0.00011 2.50768 D61 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D62 -1.91025 0.00000 0.00000 0.00011 0.00011 -1.91014 D63 2.69544 0.00000 0.00000 0.00019 0.00019 2.69563 D64 0.09877 0.00000 0.00000 0.00002 0.00002 0.09879 D65 1.91016 0.00000 0.00000 -0.00001 -0.00001 1.91015 D66 -0.09864 0.00000 0.00000 -0.00010 -0.00010 -0.09874 D67 -2.69570 0.00000 0.00000 0.00004 0.00004 -2.69567 D68 0.00050 0.00000 0.00000 -0.00049 -0.00049 0.00001 D69 2.16053 0.00000 0.00000 -0.00053 -0.00053 2.16000 D70 -2.08863 0.00000 0.00000 -0.00054 -0.00054 -2.08917 D71 -2.15945 0.00000 0.00000 -0.00053 -0.00053 -2.15997 D72 0.00058 0.00000 0.00000 -0.00057 -0.00057 0.00001 D73 2.03461 0.00000 0.00000 -0.00058 -0.00058 2.03403 D74 2.08975 0.00000 0.00000 -0.00055 -0.00055 2.08920 D75 -2.03341 0.00000 0.00000 -0.00059 -0.00059 -2.03400 D76 0.00062 0.00000 0.00000 -0.00061 -0.00061 0.00001 D77 0.15801 0.00000 0.00000 0.00011 0.00011 0.15812 D78 -1.92758 0.00000 0.00000 0.00011 0.00011 -1.92747 D79 2.24056 0.00000 0.00000 0.00010 0.00010 2.24065 D80 -0.15806 0.00000 0.00000 -0.00008 -0.00008 -0.15814 D81 1.92752 0.00000 0.00000 -0.00008 -0.00008 1.92744 D82 -2.24058 0.00000 0.00000 -0.00009 -0.00009 -2.24067 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-7.140933D-09 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) 2.3154 -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) 2.3158 -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) 1.0956 -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(16,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4527 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9728 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2462 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6491 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7314 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5353 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9658 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2238 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2553 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6536 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.714 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4555 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7783 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2849 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4798 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8222 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8872 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1094 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2745 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8112 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4707 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.884 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1148 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9951 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2801 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4893 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6884 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7308 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6679 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6659 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.7302 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4943 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6832 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6642 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.6705 -DE/DX = 0.0 ! ! A43 A(9,19,21) 106.8824 -DE/DX = 0.0 ! ! A44 A(7,20,21) 106.8832 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3911 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8863 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7865 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8865 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7884 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6776 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4381 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8322 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5924 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4767 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5202 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0768 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4013 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5985 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6356 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.588 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9806 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.012 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9404 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3718 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5631 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6107 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8207 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8416 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6725 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.585 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4226 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4899 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9744 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0791 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4091 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9093 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0371 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9009 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5993 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6529 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5418 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0297 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.5905 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9113 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3398 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.04 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6355 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7931 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5867 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1635 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1458 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1882 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0217 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6689 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1476 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6859 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4494 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4374 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6592 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4443 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6515 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4525 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0285 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 123.789 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6697 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.7271 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0333 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.5746 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.7337 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -116.5059 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0355 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 9.0532 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -110.4421 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 128.3744 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -9.0561 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 110.439 -DE/DX = 0.0 ! ! D82 D(7,20,21,23) -128.376 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098746 0.750558 -0.729262 2 6 0 1.188250 1.375466 0.109337 3 6 0 1.222189 -1.352191 0.028729 4 6 0 2.116214 -0.656471 -0.770818 5 1 0 2.618879 1.320472 -1.496759 6 1 0 2.649786 -1.167013 -1.570222 7 6 0 -0.772569 0.711709 -0.927851 8 1 0 -0.541898 1.388749 -1.733414 9 6 0 -0.755500 -0.676771 -0.969055 10 1 0 -0.508561 -1.299064 -1.813021 11 1 0 1.128693 -2.430501 -0.092012 12 1 0 1.068014 2.456381 0.052413 13 6 0 0.834940 -0.811501 1.390080 14 1 0 -0.128537 -1.236869 1.691749 15 1 0 1.566466 -1.187177 2.118976 16 6 0 0.815942 0.745880 1.436219 17 1 0 -0.157223 1.128992 1.762407 18 1 0 1.539079 1.095487 2.186152 19 8 0 -1.794182 -1.166534 -0.180762 20 8 0 -1.822508 1.128142 -0.112713 21 6 0 -2.386694 -0.044508 0.466576 22 1 0 -2.165133 -0.073671 1.542272 23 1 0 -3.472763 -0.053152 0.305370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088298 2.151574 3.379495 2.165172 0.000000 6 H 2.165164 3.379527 2.151503 1.088300 2.488761 7 C 2.878437 2.315414 3.025522 3.200257 3.492301 8 H 2.896310 2.527710 3.705388 3.489280 3.170359 9 C 3.200233 3.025354 2.315819 2.878619 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811755 1.089070 2.140831 4.273613 12 H 2.140855 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515119 2.516978 4.007691 14 H 3.843430 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516926 1.515127 2.558900 2.920327 3.490430 17 H 3.382458 2.145621 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709707 3.863182 3.863390 4.709759 5.547398 22 H 4.901009 3.924090 3.924204 4.901018 5.836619 23 H 5.723472 4.878978 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092114 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689198 1.077267 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273632 2.718923 2.630748 3.766330 4.479821 13 C 3.490478 3.205785 4.061156 2.848362 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447343 16 C 4.007596 2.848397 3.507647 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328604 4.336194 18 H 4.523596 3.897181 4.447411 4.285012 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392925 2.081958 2.264849 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209027 22 H 5.836648 2.942374 3.937471 2.942373 3.937487 23 H 6.499549 3.065436 3.850414 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487406 4.214173 1.095550 0.000000 15 H 2.574096 4.218371 1.098888 1.748722 0.000000 16 C 3.538743 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367090 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622991 3.083159 2.507113 4.072245 20 O 4.623198 3.185374 3.616992 3.423288 4.671862 21 C 4.285199 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093217 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748749 0.000000 19 O 3.617278 3.424176 4.672221 0.000000 20 O 3.083300 2.507838 4.072606 2.295859 0.000000 21 C 3.438285 2.833165 4.434888 1.424451 1.424426 22 H 3.093497 2.350864 3.937347 2.073837 2.073818 23 H 4.506691 3.809623 5.474968 2.072095 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098002 1.800067 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 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100621 1.0127396 0.9486801 ********************************************************************** 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 -19.17682 -10.29230 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -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 -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74095 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42709 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16024 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27987 2.29195 2.30959 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80388 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00624 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906326 0.553380 -0.043946 0.509926 0.367131 -0.051755 2 C 0.553380 4.999310 -0.022711 -0.043944 -0.052126 0.006077 3 C -0.043946 -0.022711 4.999218 0.553467 0.006077 -0.052128 4 C 0.509926 -0.043944 0.553467 4.906139 -0.051747 0.367131 5 H 0.367131 -0.052126 0.006077 -0.051747 0.624215 -0.007408 6 H -0.051755 0.006077 -0.052128 0.367131 -0.007408 0.624226 7 C -0.016913 0.109674 -0.006324 -0.022829 0.000631 -0.000074 8 H -0.004216 -0.018637 0.001041 0.002105 0.000298 0.000020 9 C -0.022843 -0.006324 0.109633 -0.016878 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018617 -0.004213 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031235 -0.033018 0.374482 -0.023519 -0.000155 0.005699 14 H 0.001074 0.001386 -0.033822 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039428 -0.005858 -0.000001 -0.000050 16 C -0.023519 0.374472 -0.033028 -0.031226 0.005697 -0.000156 17 H 0.003494 -0.033808 0.001391 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002382 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -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 -0.016913 -0.004216 -0.022843 0.002107 0.007379 -0.042416 2 C 0.109674 -0.018637 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109633 -0.018617 0.361914 0.000137 4 C -0.022829 0.002105 -0.016878 -0.004213 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923723 0.381032 0.490232 -0.042182 0.001099 -0.008907 8 H 0.381032 0.540717 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490232 -0.042178 4.923703 0.381028 -0.008898 0.001100 10 H -0.042182 -0.000192 0.381028 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008898 -0.000379 0.613633 -0.000004 12 H -0.008907 -0.000381 0.001100 -0.000034 -0.000004 0.613628 13 C -0.014417 0.000286 -0.004107 0.000460 -0.051202 0.005214 14 H 0.000553 -0.000050 -0.010519 0.000523 -0.000664 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000658 -0.000112 16 C -0.004130 0.000462 -0.014423 0.000286 0.005215 -0.051195 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000668 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039174 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230638 -0.036735 -0.039175 0.002501 -0.000011 0.000524 21 C -0.058178 0.005649 -0.058171 0.005649 -0.000038 -0.000038 22 H 0.004887 -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 -0.031235 0.001074 0.001686 -0.023519 0.003494 -0.005867 2 C -0.033018 0.001386 0.002386 0.374472 -0.033808 -0.039440 3 C 0.374482 -0.033822 -0.039428 -0.033028 0.001391 0.002382 4 C -0.023519 0.003491 -0.005858 -0.031226 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000553 0.000342 -0.004130 -0.010495 0.002064 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004107 -0.010519 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051202 -0.000664 -0.000658 0.005215 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051195 -0.000668 -0.000655 13 C 5.060611 0.352736 0.375819 0.333675 -0.027674 -0.034060 14 H 0.352736 0.605954 -0.042572 -0.027673 -0.012411 0.004406 15 H 0.375819 -0.042572 0.602096 -0.034062 0.004403 -0.012447 16 C 0.333675 -0.027673 -0.034062 5.060558 0.352757 0.375822 17 H -0.027674 -0.012411 0.004403 0.352757 0.605924 -0.042565 18 H -0.034060 0.004406 -0.012447 0.375822 -0.042565 0.602090 19 O -0.004506 0.013092 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004490 0.013069 0.000029 21 C -0.000448 -0.000293 -0.000014 -0.000446 -0.000291 -0.000014 22 H 0.000524 -0.001806 0.000088 0.000521 -0.001800 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 -0.000389 -0.010799 0.000260 0.000714 -0.000074 3 C -0.010794 -0.000388 0.000261 0.000714 -0.000074 4 C 0.000580 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 -0.039174 0.230638 -0.058178 0.004887 0.003982 8 H 0.002500 -0.036735 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039175 -0.058171 0.004888 0.003982 10 H -0.036732 0.002501 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004506 0.000320 -0.000448 0.000524 0.000065 14 H 0.013092 0.000124 -0.000293 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004490 -0.000446 0.000521 0.000065 17 H 0.000123 0.013069 -0.000291 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190559 -0.042484 0.255641 -0.050936 -0.035475 20 O -0.042484 8.190591 0.255665 -0.050937 -0.035477 21 C 0.255641 0.255665 4.669057 0.360627 0.366218 22 H -0.050936 -0.050937 0.360627 0.665510 -0.072754 23 H -0.035475 -0.035477 0.366218 -0.072754 0.618326 Mulliken charges: 1 1 C -0.110666 2 C -0.149480 3 C -0.149456 4 C -0.110641 5 H 0.115826 6 H 0.115826 7 C 0.074768 8 H 0.168159 9 C 0.074786 10 H 0.168164 11 H 0.122803 12 H 0.122810 13 C -0.285550 14 H 0.146549 15 H 0.146374 16 C -0.285502 17 H 0.146532 18 H 0.146384 19 O -0.473954 20 O -0.473975 21 C 0.199156 22 H 0.140563 23 H 0.150526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026670 3 C -0.026653 4 C 0.005185 7 C 0.242927 9 C 0.242949 13 C 0.007373 16 C 0.007414 19 O -0.473954 20 O -0.473975 21 C 0.490244 Electronic spatial extent (au): = 1462.8803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= -0.0001 Z= -0.2506 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2575 ZZ= -61.0976 XY= 0.0001 XZ= -2.5917 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7853 ZZ= 3.3746 XY= 0.0001 XZ= -2.5917 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3348 YYY= 0.0002 ZZZ= -4.5893 XYY= 4.5856 XXY= -0.0017 XXZ= 2.3229 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3570 YYYY= -454.0207 ZZZZ= -400.8088 XXXY= 0.0008 XXXZ= -25.2400 YYYX= -0.0023 YYYZ= -0.0015 ZZZX= 1.4201 ZZZY= 0.0008 XXYY= -270.3084 XXZZ= -230.4593 YYZZ= -137.0173 XXYZ= 0.0003 YYXZ= -2.4751 ZZXY= -0.0010 N-N= 6.505328355137D+02 E-N=-2.466034277601D+03 KE= 4.958567279724D+02 1\1\GINC-CX1-132-1-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Feb-20 18\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,2.0987464678,0.750 557757,-0.7292618362\C,1.1882498023,1.3754661389,0.1093365869\C,1.2221 888661,-1.3521908427,0.0287289548\C,2.1162139864,-0.6564713258,-0.7708 179058\H,2.6188791926,1.3204718473,-1.4967594088\H,2.6497856537,-1.167 0131523,-1.5702215361\C,-0.7725688983,0.7117090502,-0.9278508573\H,-0. 5418979474,1.3887486603,-1.7334137894\C,-0.7554998093,-0.6767709373,-0 .9690551698\H,-0.5085614469,-1.2990636772,-1.8130209867\H,1.1286925456 ,-2.430501195,-0.0920124528\H,1.0680137951,2.4563810714,0.0524134559\C ,0.8349398177,-0.8115005678,1.3900798591\H,-0.1285372722,-1.2368687892 ,1.6917492886\H,1.5664664215,-1.1871774794,2.1189764324\C,0.815942314, 0.7458800918,1.436219442\H,-0.1572225939,1.1289922124,1.7624070774\H,1 .539079273,1.0954866412,2.186152325\O,-1.7941818758,-1.1665340419,-0.1 807615798\O,-1.8225084996,1.1281418261,-0.1127131706\C,-2.3866944243,- 0.0445079583,0.4665761909\H,-2.1651332002,-0.0736709409,1.5422715869\H ,-3.4727631678,-0.0531523887,0.3053704936\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-500.488669\RMSD=7.441e-09\RMSF=7.110e-06\Dipole=-0.1161758 ,0.0013819,-0.0966928\Quadrupole=-1.2435202,-1.3225232,2.5660435,0.056 2267,-1.864678,-0.1384401\PG=C01 [X(C9H12O2)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 1 hours 55 minutes 12.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 23 13:07:57 2018. 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=1,25=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=2,8=2,9=2,10=2,18=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,0,2.0987464678,0.750557757,-0.7292618362 C,0,1.1882498023,1.3754661389,0.1093365869 C,0,1.2221888661,-1.3521908427,0.0287289548 C,0,2.1162139864,-0.6564713258,-0.7708179058 H,0,2.6188791926,1.3204718473,-1.4967594088 H,0,2.6497856537,-1.1670131523,-1.5702215361 C,0,-0.7725688983,0.7117090502,-0.9278508573 H,0,-0.5418979474,1.3887486603,-1.7334137894 C,0,-0.7554998093,-0.6767709373,-0.9690551698 H,0,-0.5085614469,-1.2990636772,-1.8130209867 H,0,1.1286925456,-2.430501195,-0.0920124528 H,0,1.0680137951,2.4563810714,0.0524134559 C,0,0.8349398177,-0.8115005678,1.3900798591 H,0,-0.1285372722,-1.2368687892,1.6917492886 H,0,1.5664664215,-1.1871774794,2.1189764324 C,0,0.815942314,0.7458800918,1.436219442 H,0,-0.1572225939,1.1289922124,1.7624070774 H,0,1.539079273,1.0954866412,2.186152325 O,0,-1.7941818758,-1.1665340419,-0.1807615798 O,0,-1.8225084996,1.1281418261,-0.1127131706 C,0,-2.3866944243,-0.0445079583,0.4665761909 H,0,-2.1651332002,-0.0736709409,1.5422715869 H,0,-3.4727631678,-0.0531523887,0.3053704936 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) 2.3154 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) 2.3158 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) 1.0956 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(16,17) 1.0955 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0989 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4244 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.4527 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7791 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 98.9728 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.2206 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.2462 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 99.6491 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.7314 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 115.5353 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 98.9658 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.2238 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.2553 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 99.6536 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 93.714 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 115.5317 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.4555 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.7783 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.2849 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.4798 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.8222 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 106.8872 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 127.1094 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 114.2745 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 108.9915 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.8112 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.4707 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 106.884 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.1148 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 108.9951 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 114.2801 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4893 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.6884 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7308 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6679 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6659 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.2791 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.7302 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.4943 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.6832 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6642 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.279 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.6705 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 106.8824 calculate D2E/DX2 analytically ! ! A44 A(7,20,21) 106.8832 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.3911 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.8863 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7865 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8865 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7884 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0605 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.253 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -171.6776 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.4381 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 100.8322 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -5.5924 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -159.4767 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.1591 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.1584 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0015 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -71.9795 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.5202 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.0768 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 49.9017 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 178.4013 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -65.0421 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 166.5985 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -64.9018 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 51.6547 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.6356 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.588 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.9806 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 70.012 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -54.9404 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -169.3718 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 172.5631 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 47.6107 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -66.8207 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.2459 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.8416 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 171.6725 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 5.585 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -34.4226 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 159.4899 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.5254 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 71.9744 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.0791 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -178.4091 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -49.9093 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 65.0371 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 64.9009 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -166.5993 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -51.6529 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5418 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.0297 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.5905 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 54.9113 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 169.3398 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -70.04 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -47.6355 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 66.7931 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -172.5867 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0029 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -101.1635 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 115.1458 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 101.1882 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0217 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -143.6689 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -115.1476 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 143.6859 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0048 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -109.4494 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 154.4374 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 5.6592 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 109.4443 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -5.6515 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -154.4525 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0285 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 123.789 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -119.6697 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -123.7271 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0333 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 116.5746 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 119.7337 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -116.5059 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0355 calculate D2E/DX2 analytically ! ! D77 D(9,19,21,20) 9.0532 calculate D2E/DX2 analytically ! ! D78 D(9,19,21,22) -110.4421 calculate D2E/DX2 analytically ! ! D79 D(9,19,21,23) 128.3744 calculate D2E/DX2 analytically ! ! D80 D(7,20,21,19) -9.0561 calculate D2E/DX2 analytically ! ! D81 D(7,20,21,22) 110.439 calculate D2E/DX2 analytically ! ! D82 D(7,20,21,23) -128.376 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 2.098746 0.750558 -0.729262 2 6 0 1.188250 1.375466 0.109337 3 6 0 1.222189 -1.352191 0.028729 4 6 0 2.116214 -0.656471 -0.770818 5 1 0 2.618879 1.320472 -1.496759 6 1 0 2.649786 -1.167013 -1.570222 7 6 0 -0.772569 0.711709 -0.927851 8 1 0 -0.541898 1.388749 -1.733414 9 6 0 -0.755500 -0.676771 -0.969055 10 1 0 -0.508561 -1.299064 -1.813021 11 1 0 1.128693 -2.430501 -0.092012 12 1 0 1.068014 2.456381 0.052413 13 6 0 0.834940 -0.811501 1.390080 14 1 0 -0.128537 -1.236869 1.691749 15 1 0 1.566466 -1.187177 2.118976 16 6 0 0.815942 0.745880 1.436219 17 1 0 -0.157223 1.128992 1.762407 18 1 0 1.539079 1.095487 2.186152 19 8 0 -1.794182 -1.166534 -0.180762 20 8 0 -1.822508 1.128142 -0.112713 21 6 0 -2.386694 -0.044508 0.466576 22 1 0 -2.165133 -0.073671 1.542272 23 1 0 -3.472763 -0.053152 0.305370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386637 0.000000 3 C 2.400928 2.729059 0.000000 4 C 1.407751 2.400950 1.386572 0.000000 5 H 1.088298 2.151574 3.379495 2.165172 0.000000 6 H 2.165164 3.379527 2.151503 1.088300 2.488761 7 C 2.878437 2.315414 3.025522 3.200257 3.492301 8 H 2.896310 2.527710 3.705388 3.489280 3.170359 9 C 3.200233 3.025354 2.315819 2.878619 3.956499 10 H 3.489060 3.705096 2.527917 2.896301 4.091806 11 H 3.386182 3.811755 1.089070 2.140831 4.273613 12 H 2.140855 1.089070 3.811765 3.386190 2.468888 13 C 2.920418 2.558897 1.515119 2.516978 4.007691 14 H 3.843430 3.325996 2.145553 3.382308 4.924924 15 H 3.485771 3.278543 2.124827 2.989111 4.524315 16 C 2.516926 1.515127 2.558900 2.920327 3.490430 17 H 3.382458 2.145621 3.326362 3.843647 4.285507 18 H 2.988619 2.124767 3.278112 3.485128 3.844532 19 O 4.373898 3.929481 3.029331 3.987421 5.233752 20 O 3.987348 3.029050 3.929661 4.373955 4.656018 21 C 4.709707 3.863182 3.863390 4.709759 5.547398 22 H 4.901009 3.924090 3.924204 4.901018 5.836619 23 H 5.723472 4.878978 4.879201 5.723534 6.499432 6 7 8 9 10 6 H 0.000000 7 C 3.956608 0.000000 8 H 4.092114 1.077276 0.000000 9 C 3.492522 1.389196 2.212745 0.000000 10 H 3.170417 2.212789 2.689198 1.077267 0.000000 11 H 2.468852 3.766551 4.480150 2.719367 2.631088 12 H 4.273632 2.718923 2.630748 3.766330 4.479821 13 C 3.490478 3.205785 4.061156 2.848362 3.507502 14 H 4.285372 3.327768 4.335490 2.790461 3.525862 15 H 3.845019 4.284859 5.091317 3.897176 4.447343 16 C 4.007596 2.848397 3.507647 3.206043 4.061240 17 H 4.925175 2.791104 3.526501 3.328604 4.336194 18 H 4.523596 3.897181 4.447411 4.285012 5.091178 19 O 4.656119 2.264869 3.241668 1.392887 2.081983 20 O 5.233878 1.392925 2.081958 2.264849 3.241733 21 C 5.547494 2.263116 3.208965 2.263093 3.209027 22 H 5.836648 2.942374 3.937471 2.942373 3.937487 23 H 6.499549 3.065436 3.850414 3.065384 3.850502 11 12 13 14 15 11 H 0.000000 12 H 4.889393 0.000000 13 C 2.214509 3.538746 0.000000 14 H 2.487406 4.214173 1.095550 0.000000 15 H 2.574096 4.218371 1.098888 1.748722 0.000000 16 C 3.538743 2.214559 1.558180 2.211025 2.183153 17 H 4.214551 2.487417 2.211001 2.367090 2.909104 18 H 4.217943 2.574253 2.183150 2.909512 2.283817 19 O 3.185700 4.622991 3.083159 2.507113 4.072245 20 O 4.623198 3.185374 3.616992 3.423288 4.671862 21 C 4.285199 4.284972 3.438032 2.832322 4.434366 22 H 4.367473 4.367388 3.093217 2.350127 3.936664 23 H 5.194526 5.194266 4.506439 3.808816 5.474396 16 17 18 19 20 16 C 0.000000 17 H 1.095547 0.000000 18 H 1.098886 1.748749 0.000000 19 O 3.617278 3.424176 4.672221 0.000000 20 O 3.083300 2.507838 4.072606 2.295859 0.000000 21 C 3.438285 2.833165 4.434888 1.424451 1.424426 22 H 3.093497 2.350864 3.937347 2.073837 2.073818 23 H 4.506691 3.809623 5.474968 2.072095 2.072098 21 22 23 21 C 0.000000 22 H 1.098663 0.000000 23 H 1.098002 1.800067 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 2.109581 0.703903 -0.726720 2 6 0 1.193917 1.364516 0.078209 3 6 0 1.194166 -1.364543 0.078265 4 6 0 2.109670 -0.703848 -0.726668 5 1 0 2.649147 1.244420 -1.502029 6 1 0 2.649329 -1.244342 -1.501931 7 6 0 -0.758465 0.694650 -0.970897 8 1 0 -0.506320 1.344685 -1.792116 9 6 0 -0.758543 -0.694546 -0.971044 10 1 0 -0.506179 -1.344512 -1.792240 11 1 0 1.088791 -2.444715 -0.012282 12 1 0 1.088471 2.444678 -0.012371 13 6 0 0.792227 -0.779114 1.416660 14 1 0 -0.181311 -1.183454 1.714928 15 1 0 1.507164 -1.142086 2.168106 16 6 0 0.792463 0.779066 1.416750 17 1 0 -0.180787 1.183635 1.715633 18 1 0 1.507974 1.141731 2.167795 19 8 0 -1.815853 -1.147938 -0.185764 20 8 0 -1.815842 1.147922 -0.185571 21 6 0 -2.404178 -0.000040 0.418609 22 1 0 -2.200186 -0.000130 1.498168 23 1 0 -3.487560 -0.000038 0.240031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100621 1.0127396 0.9486801 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 650.5328355137 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=164757679. 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) = -500.488668990 A.U. after 1 cycles NFock= 1 Conv=0.33D-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 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-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= 1.15D-14 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 -19.17682 -10.29230 -10.23860 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10716 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73370 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58468 -0.53237 -0.51153 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38964 -0.38415 -0.37328 -0.35525 -0.34882 Alpha occ. eigenvalues -- -0.32858 -0.31942 -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 -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22887 0.23612 0.24272 0.24912 Alpha virt. eigenvalues -- 0.30439 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47797 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54653 0.54787 0.54867 0.56890 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63631 0.66309 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74095 0.75190 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79878 0.81070 0.82848 Alpha virt. eigenvalues -- 0.84209 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91384 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00794 1.01440 1.02296 Alpha virt. eigenvalues -- 1.02724 1.09208 1.09920 1.11415 1.14920 Alpha virt. eigenvalues -- 1.15185 1.18944 1.20406 1.25129 1.26440 Alpha virt. eigenvalues -- 1.36727 1.37044 1.39833 1.42709 1.43215 Alpha virt. eigenvalues -- 1.43858 1.47573 1.49205 1.52644 1.58529 Alpha virt. eigenvalues -- 1.63999 1.66109 1.72044 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77089 1.79419 1.86001 1.87777 1.88534 Alpha virt. eigenvalues -- 1.90842 1.93561 1.95824 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98102 2.00054 2.01937 2.04159 2.08889 Alpha virt. eigenvalues -- 2.12023 2.14082 2.16024 2.23011 2.25487 Alpha virt. eigenvalues -- 2.26202 2.27987 2.29195 2.30959 2.31854 Alpha virt. eigenvalues -- 2.37118 2.40151 2.43437 2.44809 2.45144 Alpha virt. eigenvalues -- 2.48408 2.52227 2.54539 2.59890 2.62740 Alpha virt. eigenvalues -- 2.64518 2.67569 2.69296 2.69441 2.73616 Alpha virt. eigenvalues -- 2.76593 2.80388 2.86686 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13119 4.00624 4.10576 4.12767 Alpha virt. eigenvalues -- 4.25202 4.26810 4.36207 4.37018 4.44857 Alpha virt. eigenvalues -- 4.48935 4.64965 4.87451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906325 0.553380 -0.043946 0.509926 0.367131 -0.051755 2 C 0.553380 4.999311 -0.022711 -0.043944 -0.052126 0.006077 3 C -0.043946 -0.022711 4.999217 0.553467 0.006077 -0.052128 4 C 0.509926 -0.043944 0.553467 4.906139 -0.051747 0.367131 5 H 0.367131 -0.052126 0.006077 -0.051747 0.624215 -0.007408 6 H -0.051755 0.006077 -0.052128 0.367131 -0.007408 0.624226 7 C -0.016913 0.109674 -0.006324 -0.022829 0.000631 -0.000074 8 H -0.004216 -0.018637 0.001041 0.002105 0.000298 0.000020 9 C -0.022843 -0.006324 0.109633 -0.016878 -0.000074 0.000631 10 H 0.002107 0.001041 -0.018617 -0.004213 0.000020 0.000298 11 H 0.007379 0.000137 0.361914 -0.042415 -0.000145 -0.007995 12 H -0.042416 0.361913 0.000137 0.007379 -0.007994 -0.000145 13 C -0.031235 -0.033018 0.374482 -0.023519 -0.000155 0.005699 14 H 0.001074 0.001386 -0.033822 0.003491 0.000017 -0.000199 15 H 0.001686 0.002386 -0.039428 -0.005858 -0.000001 -0.000050 16 C -0.023519 0.374472 -0.033028 -0.031226 0.005697 -0.000156 17 H 0.003494 -0.033808 0.001391 0.001073 -0.000199 0.000017 18 H -0.005867 -0.039440 0.002382 0.001689 -0.000050 -0.000001 19 O 0.000474 -0.000389 -0.010794 0.000580 0.000001 -0.000014 20 O 0.000580 -0.010799 -0.000388 0.000474 -0.000014 0.000001 21 C -0.000126 0.000260 0.000261 -0.000126 0.000000 0.000000 22 H -0.000062 0.000714 0.000714 -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 -0.016913 -0.004216 -0.022843 0.002107 0.007379 -0.042416 2 C 0.109674 -0.018637 -0.006324 0.001041 0.000137 0.361913 3 C -0.006324 0.001041 0.109633 -0.018617 0.361914 0.000137 4 C -0.022829 0.002105 -0.016878 -0.004213 -0.042415 0.007379 5 H 0.000631 0.000298 -0.000074 0.000020 -0.000145 -0.007994 6 H -0.000074 0.000020 0.000631 0.000298 -0.007995 -0.000145 7 C 4.923723 0.381032 0.490232 -0.042182 0.001099 -0.008907 8 H 0.381032 0.540717 -0.042178 -0.000192 -0.000034 -0.000381 9 C 0.490232 -0.042178 4.923703 0.381028 -0.008898 0.001100 10 H -0.042182 -0.000192 0.381028 0.540690 -0.000379 -0.000034 11 H 0.001099 -0.000034 -0.008898 -0.000379 0.613633 -0.000004 12 H -0.008907 -0.000381 0.001100 -0.000034 -0.000004 0.613628 13 C -0.014417 0.000286 -0.004107 0.000460 -0.051202 0.005214 14 H 0.000553 -0.000050 -0.010519 0.000523 -0.000664 -0.000156 15 H 0.000342 0.000003 0.002064 -0.000059 -0.000658 -0.000112 16 C -0.004130 0.000462 -0.014423 0.000286 0.005215 -0.051195 17 H -0.010495 0.000522 0.000554 -0.000050 -0.000156 -0.000668 18 H 0.002064 -0.000059 0.000341 0.000003 -0.000112 -0.000655 19 O -0.039174 0.002500 0.230651 -0.036732 0.000523 -0.000011 20 O 0.230638 -0.036735 -0.039175 0.002501 -0.000011 0.000524 21 C -0.058178 0.005649 -0.058171 0.005649 -0.000038 -0.000038 22 H 0.004887 -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 -0.031235 0.001074 0.001686 -0.023519 0.003494 -0.005867 2 C -0.033018 0.001386 0.002386 0.374472 -0.033808 -0.039440 3 C 0.374482 -0.033822 -0.039428 -0.033028 0.001391 0.002382 4 C -0.023519 0.003491 -0.005858 -0.031226 0.001073 0.001689 5 H -0.000155 0.000017 -0.000001 0.005697 -0.000199 -0.000050 6 H 0.005699 -0.000199 -0.000050 -0.000156 0.000017 -0.000001 7 C -0.014417 0.000553 0.000342 -0.004130 -0.010495 0.002064 8 H 0.000286 -0.000050 0.000003 0.000462 0.000522 -0.000059 9 C -0.004107 -0.010519 0.002064 -0.014423 0.000554 0.000341 10 H 0.000460 0.000523 -0.000059 0.000286 -0.000050 0.000003 11 H -0.051202 -0.000664 -0.000658 0.005215 -0.000156 -0.000112 12 H 0.005214 -0.000156 -0.000112 -0.051195 -0.000668 -0.000655 13 C 5.060611 0.352736 0.375819 0.333675 -0.027674 -0.034060 14 H 0.352736 0.605954 -0.042572 -0.027673 -0.012411 0.004406 15 H 0.375819 -0.042572 0.602096 -0.034062 0.004403 -0.012447 16 C 0.333675 -0.027673 -0.034062 5.060558 0.352757 0.375822 17 H -0.027674 -0.012411 0.004403 0.352757 0.605924 -0.042565 18 H -0.034060 0.004406 -0.012447 0.375822 -0.042565 0.602090 19 O -0.004506 0.013092 0.000029 0.000321 0.000123 -0.000028 20 O 0.000320 0.000124 -0.000028 -0.004490 0.013069 0.000029 21 C -0.000448 -0.000293 -0.000014 -0.000446 -0.000291 -0.000014 22 H 0.000524 -0.001806 0.000088 0.000521 -0.001800 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 -0.000389 -0.010799 0.000260 0.000714 -0.000074 3 C -0.010794 -0.000388 0.000261 0.000714 -0.000074 4 C 0.000580 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 -0.039174 0.230638 -0.058178 0.004887 0.003982 8 H 0.002500 -0.036735 0.005649 -0.000394 0.000081 9 C 0.230651 -0.039175 -0.058171 0.004888 0.003982 10 H -0.036732 0.002501 0.005649 -0.000394 0.000081 11 H 0.000523 -0.000011 -0.000038 0.000009 0.000000 12 H -0.000011 0.000524 -0.000038 0.000009 0.000000 13 C -0.004506 0.000320 -0.000448 0.000524 0.000065 14 H 0.013092 0.000124 -0.000293 -0.001806 0.000259 15 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 16 C 0.000321 -0.004490 -0.000446 0.000521 0.000065 17 H 0.000123 0.013069 -0.000291 -0.001800 0.000259 18 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 19 O 8.190560 -0.042484 0.255641 -0.050936 -0.035475 20 O -0.042484 8.190591 0.255665 -0.050937 -0.035478 21 C 0.255641 0.255665 4.669057 0.360627 0.366218 22 H -0.050936 -0.050937 0.360627 0.665510 -0.072754 23 H -0.035475 -0.035478 0.366218 -0.072754 0.618326 Mulliken charges: 1 1 C -0.110665 2 C -0.149481 3 C -0.149455 4 C -0.110641 5 H 0.115826 6 H 0.115826 7 C 0.074768 8 H 0.168159 9 C 0.074785 10 H 0.168164 11 H 0.122802 12 H 0.122810 13 C -0.285550 14 H 0.146549 15 H 0.146374 16 C -0.285502 17 H 0.146532 18 H 0.146384 19 O -0.473954 20 O -0.473975 21 C 0.199156 22 H 0.140563 23 H 0.150526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C -0.026671 3 C -0.026653 4 C 0.005185 7 C 0.242927 9 C 0.242949 13 C 0.007373 16 C 0.007414 19 O -0.473954 20 O -0.473975 21 C 0.490245 APT charges: 1 1 C -0.099305 2 C 0.123583 3 C 0.123444 4 C -0.099079 5 H 0.001916 6 H 0.001909 7 C 0.345679 8 H 0.008149 9 C 0.345778 10 H 0.008173 11 H -0.027091 12 H -0.027086 13 C 0.068928 14 H -0.021285 15 H -0.041892 16 C 0.068953 17 H -0.021298 18 H -0.041892 19 O -0.678549 20 O -0.678422 21 C 0.788453 22 H -0.070692 23 H -0.078373 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097390 2 C 0.096498 3 C 0.096353 4 C -0.097170 7 C 0.353828 9 C 0.353951 13 C 0.005751 16 C 0.005763 19 O -0.678549 20 O -0.678422 21 C 0.639388 Electronic spatial extent (au): = 1462.8803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2913 Y= -0.0001 Z= -0.2506 Tot= 0.3842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0616 YY= -66.2575 ZZ= -61.0976 XY= 0.0001 XZ= -2.5917 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5893 YY= -1.7853 ZZ= 3.3746 XY= 0.0001 XZ= -2.5917 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3348 YYY= 0.0002 ZZZ= -4.5893 XYY= 4.5856 XXY= -0.0017 XXZ= 2.3229 XZZ= -4.2927 YZZ= -0.0003 YYZ= -4.6297 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3570 YYYY= -454.0207 ZZZZ= -400.8088 XXXY= 0.0008 XXXZ= -25.2400 YYYX= -0.0023 YYYZ= -0.0015 ZZZX= 1.4201 ZZZY= 0.0008 XXYY= -270.3084 XXZZ= -230.4593 YYZZ= -137.0173 XXYZ= 0.0003 YYXZ= -2.4751 ZZXY= -0.0010 N-N= 6.505328355137D+02 E-N=-2.466034279164D+03 KE= 4.958567284586D+02 Exact polarizability: 121.186 0.001 96.577 -6.401 -0.002 86.091 Approx polarizability: 204.006 0.010 180.116 -8.213 -0.003 127.240 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 --- -528.8025 -6.6317 -0.0004 0.0008 0.0009 1.4453 Low frequencies --- 12.4633 98.5180 123.2019 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6132496 5.1132311 9.0167794 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 -- -528.8025 98.5133 123.1983 Red. masses -- 6.9484 4.2689 2.4718 Frc consts -- 1.1448 0.0244 0.0221 IR Inten -- 0.4124 0.0098 10.0981 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 -0.02 -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 -0.01 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 0.01 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 0.11 0.07 0.10 0.02 0.05 -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 -- 135.1420 173.0456 200.0785 Red. masses -- 4.5137 4.0381 1.8499 Frc consts -- 0.0486 0.0712 0.0436 IR Inten -- 0.0263 0.4454 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 0.01 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 -0.01 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 0.22 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 0.00 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 -0.15 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 -- 244.2538 278.3644 369.6557 Red. masses -- 6.9584 4.5426 3.0233 Frc consts -- 0.2446 0.2074 0.2434 IR Inten -- 0.3914 0.2557 0.6297 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 -- 507.8257 539.4721 592.9125 Red. masses -- 4.7173 4.0280 3.8952 Frc consts -- 0.7168 0.6907 0.8068 IR Inten -- 6.5675 0.8386 0.0387 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 0.11 0.03 -0.01 3 6 0.11 -0.05 0.02 -0.02 0.03 0.14 -0.10 0.04 0.01 4 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.04 0.07 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 0.23 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 -- 595.6427 707.3990 745.7533 Red. masses -- 5.4318 1.2350 5.6445 Frc consts -- 1.1354 0.3641 1.8495 IR Inten -- 0.8942 31.6078 1.8727 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 0.15 -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 -- 782.9024 811.9957 834.9256 Red. masses -- 1.2027 1.8122 1.4814 Frc consts -- 0.4343 0.7040 0.6084 IR Inten -- 8.7237 0.0034 19.2694 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 0.36 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 0.37 -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 0.02 0.05 18 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 0.07 0.01 -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 -- 840.1725 855.6479 875.8210 Red. masses -- 2.2465 1.4309 3.2613 Frc consts -- 0.9343 0.6172 1.4739 IR Inten -- 0.0201 0.2017 20.3582 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 0.01 0.01 0.04 -0.04 0.02 -0.03 5 1 -0.03 0.02 0.09 -0.26 0.01 -0.15 -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 0.17 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 -- 924.7984 948.6799 961.8745 Red. masses -- 2.2214 3.1667 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6118 48.4194 1.5866 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 -0.25 -0.10 -0.20 6 1 0.22 0.24 -0.07 -0.22 -0.03 -0.11 -0.24 0.10 -0.19 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 0.05 0.02 0.08 0.50 -0.07 0.15 12 1 0.05 -0.11 0.26 -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 -- 962.4999 1007.0594 1012.0913 Red. masses -- 1.7862 5.4129 1.7600 Frc consts -- 0.9750 3.2344 1.0622 IR Inten -- 12.9658 19.6667 7.3889 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 -0.03 -0.27 6 1 -0.52 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 0.14 -0.11 -0.01 -0.23 0.00 -0.02 -0.49 0.00 -0.34 12 1 -0.13 -0.11 0.01 -0.23 -0.01 -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 0.07 -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 0.17 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 -- 1022.2364 1053.6308 1071.1589 Red. masses -- 2.7683 1.9942 2.0402 Frc consts -- 1.7044 1.3043 1.3792 IR Inten -- 5.1882 5.9478 97.0206 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 -0.14 -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 0.08 -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 -- 1095.2923 1111.4556 1158.1874 Red. masses -- 3.1547 1.7231 1.4830 Frc consts -- 2.2298 1.2542 1.1721 IR Inten -- 0.6406 0.6256 6.9880 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 -- 1184.5426 1184.7837 1206.1938 Red. masses -- 1.1411 1.1722 1.8400 Frc consts -- 0.9434 0.9695 1.5772 IR Inten -- 46.7850 0.2532 208.1804 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 0.03 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 0.04 -0.02 0.00 -0.01 0.00 5 1 -0.18 0.40 0.16 -0.15 0.33 0.13 -0.10 0.23 0.09 6 1 -0.16 -0.35 0.14 0.18 0.39 -0.16 -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 0.00 -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 -0.01 0.01 -0.31 -0.31 0.18 11 1 0.16 0.01 -0.33 -0.31 -0.05 0.48 0.10 0.00 -0.18 12 1 0.20 -0.02 -0.40 0.28 -0.05 -0.43 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 0.02 -0.08 -0.05 0.02 -0.01 -0.02 15 1 0.02 -0.03 -0.05 0.00 -0.10 -0.04 -0.07 0.27 0.20 16 6 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.02 0.00 -0.01 17 1 -0.06 -0.29 0.19 -0.01 -0.04 0.02 0.02 0.01 -0.02 18 1 0.02 0.02 -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 -- 1208.1072 1236.3029 1298.8968 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0631 1.0853 IR Inten -- 0.0164 22.2821 3.1957 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 -- 1307.2814 1318.7108 1371.3559 Red. masses -- 1.2655 1.9468 1.3132 Frc consts -- 1.2743 1.9946 1.4551 IR Inten -- 0.0002 6.0215 0.8590 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 -0.18 -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 -- 1403.4394 1453.8535 1464.5426 Red. masses -- 1.5892 2.5659 1.3329 Frc consts -- 1.8442 3.1954 1.6844 IR Inten -- 2.7743 80.9977 4.2209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.04 -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 -- 1482.8177 1521.1424 1540.2863 Red. masses -- 1.9117 1.1015 1.2951 Frc consts -- 2.4766 1.5017 1.8103 IR Inten -- 17.0605 1.3327 6.2123 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 -- 1559.6011 1583.0477 1601.7090 Red. masses -- 2.9939 1.0960 3.6474 Frc consts -- 4.2905 1.6183 5.5132 IR Inten -- 8.0917 7.1291 1.9661 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 -0.15 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 -0.44 -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 0.07 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 -- 3017.4165 3020.9373 3036.3389 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6743 5.8095 IR Inten -- 20.5772 106.7566 72.4680 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 -- 3061.1943 3069.0966 3087.3681 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1578 6.0494 6.1417 IR Inten -- 86.4399 7.6562 35.9194 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 0.24 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 -- 3153.4889 3159.2522 3171.8832 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9131 5.7991 49.5640 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 3290.8889 3307.6304 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9544 7.0985 IR Inten -- 30.7683 0.0860 1.5886 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 -0.17 -0.43 0.52 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 0.44 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 -- 944.859951782.038821902.37069 X 0.99987 0.00000 -0.01599 Y 0.00000 1.00000 -0.00002 Z 0.01599 0.00002 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): 1.91006 1.01274 0.94868 1 imaginary frequencies ignored. Zero-point vibrational energy 509188.1 (Joules/Mol) 121.69888 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.74 177.25 194.44 248.97 287.87 (Kelvin) 351.43 400.50 531.85 730.65 776.18 853.07 857.00 1017.79 1072.97 1126.42 1168.28 1201.27 1208.82 1231.08 1260.11 1330.58 1364.94 1383.92 1384.82 1448.93 1456.17 1470.77 1515.94 1541.16 1575.88 1599.13 1666.37 1704.29 1704.64 1735.44 1738.19 1778.76 1868.82 1880.88 1897.33 1973.07 2019.23 2091.77 2107.15 2133.44 2188.58 2216.13 2243.92 2277.65 2304.50 4341.38 4346.45 4368.61 4404.37 4415.74 4442.03 4537.16 4545.45 4563.63 4583.66 4734.85 4758.94 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= 0.159504 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= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.548 36.599 94.079 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 23.561 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.872 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 0.429966D-73 -73.366566 -168.932761 Total V=0 0.690595D+16 15.839223 36.471160 Vib (Bot) 0.910371D-87 -87.040781 -200.418806 Vib (Bot) 1 0.208384D+01 0.318865 0.734214 Vib (Bot) 2 0.165752D+01 0.219460 0.505325 Vib (Bot) 3 0.150655D+01 0.177983 0.409820 Vib (Bot) 4 0.116342D+01 0.065735 0.151361 Vib (Bot) 5 0.996556D+00 -0.001498 -0.003450 Vib (Bot) 6 0.801207D+00 -0.096255 -0.221635 Vib (Bot) 7 0.691279D+00 -0.160347 -0.369212 Vib (Bot) 8 0.492626D+00 -0.307483 -0.708006 Vib (Bot) 9 0.321386D+00 -0.492973 -1.135112 Vib (Bot) 10 0.293832D+00 -0.531901 -1.224748 Vib (Bot) 11 0.253675D+00 -0.595722 -1.371701 Vib (Bot) 12 0.251810D+00 -0.598928 -1.379082 Vib (V=0) 0.146220D+03 2.165008 4.985115 Vib (V=0) 1 0.264299D+01 0.422095 0.971910 Vib (V=0) 2 0.223130D+01 0.348557 0.802583 Vib (V=0) 3 0.208735D+01 0.319596 0.735896 Vib (V=0) 4 0.176631D+01 0.247067 0.568892 Vib (V=0) 5 0.161495D+01 0.208160 0.479307 Vib (V=0) 6 0.144442D+01 0.159694 0.367709 Vib (V=0) 7 0.135315D+01 0.131346 0.302436 Vib (V=0) 8 0.120191D+01 0.079873 0.183913 Vib (V=0) 9 0.109438D+01 0.039169 0.090189 Vib (V=0) 10 0.107995D+01 0.033402 0.076911 Vib (V=0) 11 0.106067D+01 0.025580 0.058901 Vib (V=0) 12 0.105983D+01 0.025236 0.058107 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640673D+06 5.806636 13.370274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015421 0.000015567 0.000013894 2 6 0.000019272 -0.000014167 -0.000017363 3 6 -0.000014902 -0.000008334 0.000015822 4 6 0.000011739 0.000006249 -0.000010294 5 1 -0.000000272 0.000000267 0.000000083 6 1 0.000001194 -0.000000024 0.000000946 7 6 -0.000008749 0.000023143 0.000000238 8 1 0.000004250 -0.000001330 0.000001447 9 6 0.000003134 -0.000019559 0.000000774 10 1 0.000000880 -0.000001245 0.000000134 11 1 0.000001043 -0.000000075 -0.000002891 12 1 -0.000000500 -0.000000390 0.000002331 13 6 -0.000000864 -0.000003034 0.000001514 14 1 0.000001815 0.000000571 0.000001216 15 1 0.000001177 -0.000000331 -0.000001441 16 6 -0.000001816 0.000000375 -0.000002274 17 1 -0.000001615 -0.000000104 -0.000001989 18 1 -0.000001667 0.000001006 0.000001174 19 8 -0.000001710 0.000002947 -0.000000977 20 8 0.000000956 -0.000000449 -0.000002271 21 6 0.000001341 -0.000000567 -0.000001089 22 1 0.000000333 -0.000001420 0.000000950 23 1 0.000000382 0.000000904 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023143 RMS 0.000007108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020763 RMS 0.000002857 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 --- -0.03310 0.00140 0.00191 0.00440 0.00509 Eigenvalues --- 0.01340 0.01410 0.01520 0.01601 0.02173 Eigenvalues --- 0.02189 0.02491 0.02590 0.02718 0.03042 Eigenvalues --- 0.03550 0.04088 0.04306 0.04528 0.04565 Eigenvalues --- 0.05005 0.05238 0.05338 0.05737 0.07384 Eigenvalues --- 0.07444 0.08426 0.08440 0.08601 0.09218 Eigenvalues --- 0.09972 0.10385 0.10455 0.11609 0.11769 Eigenvalues --- 0.11882 0.13227 0.14376 0.17822 0.19750 Eigenvalues --- 0.23562 0.25405 0.26596 0.27770 0.28778 Eigenvalues --- 0.32039 0.32181 0.32605 0.33120 0.33378 Eigenvalues --- 0.33728 0.34018 0.34829 0.35318 0.35373 Eigenvalues --- 0.35494 0.35713 0.38191 0.38202 0.40932 Eigenvalues --- 0.41625 0.42412 0.44472 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D63 1 -0.57447 -0.57425 0.16495 -0.16492 -0.13581 D67 D56 D54 D3 D33 1 0.13576 0.12244 -0.12242 0.11633 -0.11628 Angle between quadratic step and forces= 80.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017483 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62036 -0.00002 0.00000 -0.00007 -0.00007 2.62029 R2 2.66026 0.00000 0.00000 0.00001 0.00001 2.66027 R3 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R4 4.37550 0.00000 0.00000 0.00040 0.00040 4.37589 R5 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R6 2.86317 0.00000 0.00000 -0.00001 -0.00001 2.86316 R7 2.62024 0.00002 0.00000 0.00005 0.00005 2.62029 R8 4.37626 0.00000 0.00000 -0.00037 -0.00037 4.37590 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86316 0.00000 0.00000 0.00001 0.00001 2.86316 R11 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R12 2.03576 0.00000 0.00000 -0.00001 -0.00001 2.03574 R13 2.62520 0.00002 0.00000 0.00005 0.00005 2.62525 R14 2.63225 0.00000 0.00000 -0.00004 -0.00004 2.63220 R15 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R16 2.63218 0.00000 0.00000 0.00003 0.00003 2.63220 R17 2.07029 0.00000 0.00000 -0.00001 -0.00001 2.07028 R18 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R19 2.94453 0.00000 0.00000 0.00001 0.00001 2.94454 R20 2.07028 0.00000 0.00000 0.00000 0.00000 2.07029 R21 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R22 2.69182 0.00000 0.00000 -0.00003 -0.00003 2.69179 R23 2.69178 0.00000 0.00000 0.00002 0.00002 2.69179 R24 2.07617 0.00000 0.00000 0.00001 0.00001 2.07618 R25 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 A1 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A4 1.72740 0.00000 0.00000 -0.00006 -0.00006 1.72734 A5 2.08079 0.00000 0.00000 0.00002 0.00002 2.08081 A6 2.09869 0.00000 0.00000 0.00008 0.00008 2.09878 A7 1.73921 0.00000 0.00000 0.00003 0.00003 1.73924 A8 1.63592 0.00000 0.00000 -0.00014 -0.00014 1.63578 A9 2.01647 0.00000 0.00000 -0.00003 -0.00003 2.01644 A10 1.72728 0.00000 0.00000 0.00006 0.00006 1.72734 A11 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08081 A12 2.09885 0.00000 0.00000 -0.00007 -0.00007 2.09878 A13 1.73928 0.00000 0.00000 -0.00005 -0.00005 1.73924 A14 1.63562 0.00000 0.00000 0.00017 0.00017 1.63578 A15 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A16 2.06744 0.00000 0.00000 -0.00003 -0.00003 2.06741 A17 2.09053 0.00000 0.00000 0.00001 0.00001 2.09053 A18 2.09937 0.00000 0.00000 0.00001 0.00001 2.09938 A19 1.54426 0.00000 0.00000 -0.00013 -0.00013 1.54414 A20 1.86440 0.00000 0.00000 -0.00010 -0.00010 1.86429 A21 1.86553 0.00000 0.00000 0.00004 0.00004 1.86557 A22 2.21848 0.00000 0.00000 0.00005 0.00005 2.21853 A23 1.99447 0.00000 0.00000 0.00005 0.00005 1.99452 A24 1.90226 0.00000 0.00000 0.00002 0.00002 1.90228 A25 1.86421 0.00000 0.00000 0.00009 0.00009 1.86429 A26 1.54411 0.00000 0.00000 0.00003 0.00003 1.54414 A27 1.86548 0.00000 0.00000 0.00010 0.00010 1.86557 A28 2.21857 0.00000 0.00000 -0.00004 -0.00004 2.21853 A29 1.90232 0.00000 0.00000 -0.00004 -0.00004 1.90228 A30 1.99456 0.00000 0.00000 -0.00004 -0.00004 1.99452 A31 1.91095 0.00000 0.00000 0.00005 0.00005 1.91100 A32 1.87952 0.00000 0.00000 -0.00005 -0.00005 1.87947 A33 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A34 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A35 1.94894 0.00000 0.00000 -0.00001 -0.00001 1.94893 A36 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A37 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A38 1.91104 0.00000 0.00000 -0.00004 -0.00004 1.91100 A39 1.87943 0.00000 0.00000 0.00004 0.00004 1.87947 A40 1.94891 0.00000 0.00000 0.00002 0.00002 1.94893 A41 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A42 1.84430 0.00000 0.00000 -0.00003 -0.00003 1.84427 A43 1.86545 0.00000 0.00000 -0.00001 -0.00001 1.86544 A44 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A45 1.87433 0.00000 0.00000 -0.00001 -0.00001 1.87432 A46 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 A47 1.91614 0.00000 0.00000 0.00002 0.00002 1.91615 A48 1.91788 0.00000 0.00000 0.00000 0.00000 1.91789 A49 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A50 1.92092 0.00000 0.00000 0.00000 0.00000 1.92092 D1 -1.13888 0.00000 0.00000 0.00005 0.00005 -1.13883 D2 -2.99634 0.00000 0.00000 0.00004 0.00004 -2.99630 D3 0.60106 0.00000 0.00000 -0.00013 -0.00013 0.60093 D4 1.75985 0.00000 0.00000 0.00007 0.00007 1.75993 D5 -0.09761 0.00000 0.00000 0.00007 0.00007 -0.09754 D6 -2.78339 0.00000 0.00000 -0.00011 -0.00011 -2.78350 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D9 -2.90001 0.00000 0.00000 -0.00001 -0.00001 -2.90002 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.25628 0.00000 0.00000 0.00006 0.00006 -1.25621 D12 0.98646 0.00000 0.00000 0.00005 0.00005 0.98652 D13 3.02076 0.00000 0.00000 0.00004 0.00004 3.02080 D14 0.87095 0.00000 0.00000 0.00008 0.00008 0.87103 D15 3.11369 0.00000 0.00000 0.00007 0.00007 3.11376 D16 -1.13520 0.00000 0.00000 0.00006 0.00006 -1.13514 D17 2.90769 0.00000 0.00000 0.00002 0.00002 2.90771 D18 -1.13275 0.00000 0.00000 0.00001 0.00001 -1.13274 D19 0.90155 0.00000 0.00000 0.00000 0.00000 0.90154 D20 -0.56960 0.00000 0.00000 0.00039 0.00039 -0.56921 D21 -2.75043 0.00000 0.00000 0.00039 0.00039 -2.75004 D22 1.53555 0.00000 0.00000 0.00042 0.00042 1.53597 D23 1.22194 0.00000 0.00000 0.00025 0.00025 1.22219 D24 -0.95889 0.00000 0.00000 0.00025 0.00025 -0.95864 D25 -2.95610 0.00000 0.00000 0.00028 0.00028 -2.95582 D26 3.01179 0.00000 0.00000 0.00021 0.00021 3.01200 D27 0.83096 0.00000 0.00000 0.00021 0.00021 0.83118 D28 -1.16624 0.00000 0.00000 0.00024 0.00024 -1.16600 D29 1.13876 0.00000 0.00000 0.00008 0.00008 1.13883 D30 -1.76002 0.00000 0.00000 0.00009 0.00009 -1.75993 D31 2.99625 0.00000 0.00000 0.00005 0.00005 2.99630 D32 0.09748 0.00000 0.00000 0.00006 0.00006 0.09754 D33 -0.60079 0.00000 0.00000 -0.00014 -0.00014 -0.60093 D34 2.78362 0.00000 0.00000 -0.00012 -0.00012 2.78350 D35 -0.98655 0.00000 0.00000 0.00004 0.00004 -0.98652 D36 1.25619 0.00000 0.00000 0.00002 0.00002 1.25622 D37 -3.02080 0.00000 0.00000 0.00000 0.00000 -3.02080 D38 -3.11383 0.00000 0.00000 0.00007 0.00007 -3.11376 D39 -0.87108 0.00000 0.00000 0.00006 0.00006 -0.87103 D40 1.13511 0.00000 0.00000 0.00003 0.00003 1.13514 D41 1.13273 0.00000 0.00000 0.00001 0.00001 1.13274 D42 -2.90771 0.00000 0.00000 0.00000 0.00000 -2.90771 D43 -0.90151 0.00000 0.00000 -0.00003 -0.00003 -0.90154 D44 2.74962 0.00000 0.00000 0.00041 0.00041 2.75003 D45 -1.53641 0.00000 0.00000 0.00043 0.00043 -1.53598 D46 0.56881 0.00000 0.00000 0.00040 0.00040 0.56921 D47 0.95838 0.00000 0.00000 0.00026 0.00026 0.95864 D48 2.95554 0.00000 0.00000 0.00028 0.00028 2.95582 D49 -1.22243 0.00000 0.00000 0.00024 0.00024 -1.22219 D50 -0.83140 0.00000 0.00000 0.00022 0.00022 -0.83118 D51 1.16576 0.00000 0.00000 0.00024 0.00024 1.16600 D52 -3.01221 0.00000 0.00000 0.00020 0.00020 -3.01200 D53 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D54 -1.76564 0.00000 0.00000 -0.00015 -0.00015 -1.76578 D55 2.00967 0.00000 0.00000 0.00008 0.00008 2.00976 D56 1.76607 0.00000 0.00000 -0.00028 -0.00028 1.76578 D57 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D58 -2.50750 0.00000 0.00000 -0.00015 -0.00015 -2.50764 D59 -2.00970 0.00000 0.00000 -0.00005 -0.00005 -2.00976 D60 2.50779 0.00000 0.00000 -0.00015 -0.00015 2.50764 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D62 -1.91025 0.00000 0.00000 0.00025 0.00025 -1.91001 D63 2.69544 0.00000 0.00000 0.00036 0.00036 2.69580 D64 0.09877 0.00000 0.00000 0.00016 0.00016 0.09893 D65 1.91016 0.00000 0.00000 -0.00016 -0.00016 1.91001 D66 -0.09864 0.00000 0.00000 -0.00029 -0.00029 -0.09893 D67 -2.69570 0.00000 0.00000 -0.00009 -0.00009 -2.69580 D68 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D69 2.16053 0.00000 0.00000 -0.00053 -0.00053 2.15999 D70 -2.08863 0.00000 0.00000 -0.00055 -0.00055 -2.08918 D71 -2.15945 0.00000 0.00000 -0.00054 -0.00054 -2.15999 D72 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D73 2.03461 0.00000 0.00000 -0.00060 -0.00060 2.03401 D74 2.08975 0.00000 0.00000 -0.00056 -0.00056 2.08918 D75 -2.03341 0.00000 0.00000 -0.00060 -0.00060 -2.03401 D76 0.00062 0.00000 0.00000 -0.00062 -0.00062 0.00000 D77 0.15801 0.00000 0.00000 0.00038 0.00038 0.15839 D78 -1.92758 0.00000 0.00000 0.00038 0.00038 -1.92720 D79 2.24056 0.00000 0.00000 0.00036 0.00036 2.24092 D80 -0.15806 0.00000 0.00000 -0.00033 -0.00033 -0.15839 D81 1.92752 0.00000 0.00000 -0.00032 -0.00032 1.92720 D82 -2.24058 0.00000 0.00000 -0.00033 -0.00033 -2.24092 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000849 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-7.634672D-09 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) 2.3154 -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) 2.3158 -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) 1.0956 -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(16,17) 1.0955 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0989 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4245 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4244 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,23) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.4527 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7791 -DE/DX = 0.0 ! ! A4 A(1,2,7) 98.9728 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.2206 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.2462 -DE/DX = 0.0 ! ! A7 A(7,2,12) 99.6491 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.7314 -DE/DX = 0.0 ! ! A9 A(12,2,16) 115.5353 -DE/DX = 0.0 ! ! A10 A(4,3,9) 98.9658 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.2238 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.2553 -DE/DX = 0.0 ! ! A13 A(9,3,11) 99.6536 -DE/DX = 0.0 ! ! A14 A(9,3,13) 93.714 -DE/DX = 0.0 ! ! A15 A(11,3,13) 115.5317 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.4555 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.7783 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.2849 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.4798 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.8222 -DE/DX = 0.0 ! ! A21 A(2,7,20) 106.8872 -DE/DX = 0.0 ! ! A22 A(8,7,9) 127.1094 -DE/DX = 0.0 ! ! A23 A(8,7,20) 114.2745 -DE/DX = 0.0 ! ! A24 A(9,7,20) 108.9915 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.8112 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.4707 -DE/DX = 0.0 ! ! A27 A(3,9,19) 106.884 -DE/DX = 0.0 ! ! A28 A(7,9,10) 127.1148 -DE/DX = 0.0 ! ! A29 A(7,9,19) 108.9951 -DE/DX = 0.0 ! ! A30 A(10,9,19) 114.2801 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.4893 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.6884 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7308 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6679 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6659 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.2791 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.7302 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.4943 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.6832 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6642 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.279 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.6705 -DE/DX = 0.0 ! ! A43 A(9,19,21) 106.8824 -DE/DX = 0.0 ! ! A44 A(7,20,21) 106.8832 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.3911 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.8863 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.7865 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8865 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.7884 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0605 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.253 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -171.6776 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.4381 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 100.8322 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -5.5924 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -159.4767 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.1591 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.1584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0015 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -71.9795 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 56.5202 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.0768 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 49.9017 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.4013 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -65.0421 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 166.5985 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -64.9018 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 51.6547 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.6356 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.588 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.9806 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 70.012 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -54.9404 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -169.3718 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 172.5631 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 47.6107 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -66.8207 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.2459 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.8416 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 171.6725 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 5.585 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -34.4226 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 159.4899 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -56.5254 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 71.9744 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.0791 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.4091 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -49.9093 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 65.0371 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 64.9009 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -166.5993 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -51.6529 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5418 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.0297 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.5905 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 54.9113 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 169.3398 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -70.04 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -47.6355 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 66.7931 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -172.5867 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0029 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -101.1635 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 115.1458 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 101.1882 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0217 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -143.6689 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -115.1476 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 143.6859 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0048 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -109.4494 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 154.4374 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 5.6592 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 109.4443 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -5.6515 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -154.4525 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0285 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 123.789 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -119.6697 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -123.7271 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0333 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 116.5746 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 119.7337 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -116.5059 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0355 -DE/DX = 0.0 ! ! D77 D(9,19,21,20) 9.0532 -DE/DX = 0.0 ! ! D78 D(9,19,21,22) -110.4421 -DE/DX = 0.0 ! ! D79 D(9,19,21,23) 128.3744 -DE/DX = 0.0 ! ! D80 D(7,20,21,19) -9.0561 -DE/DX = 0.0 ! ! D81 D(7,20,21,22) 110.439 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 1 hours 3 minutes 29.5 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Fri Feb 23 13:23:51 2018.