Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023837/Gau-27970.inp" -scrdir="/home/scan-user-1/run/10023837/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27971. 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 11-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3190890.cx1b/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 0.81616 -0.69444 1.48306 C 1.05055 -1.35467 0.25942 C 2.0814 -0.77724 -0.69488 C 2.08028 0.78072 -0.69259 C 1.04389 1.35399 0.2585 C 0.81315 0.69347 1.48308 H 0.44713 -1.24885 2.34298 H 0.93518 -2.437 0.22694 H 3.07373 -1.13945 -0.39374 H 3.07032 1.14345 -0.38474 H 0.92591 2.43609 0.22659 H 0.44158 1.2464 2.34281 H 1.9219 1.17548 -1.70495 H 1.91793 -1.16936 -1.7075 C -0.72445 -0.70909 -0.88388 C -0.72348 0.70923 -0.88199 C -2.47819 -0.00105 0.36382 H -2.35553 -0.00244 1.45425 H -3.5448 -0.00079 0.1015 O -1.85216 -1.147 -0.19887 O -1.85202 1.14582 -0.19641 H -0.47701 -1.30566 -1.7552 H -0.47868 1.30605 -1.75405 Add virtual bond connecting atoms C15 and C2 Dist= 4.17D+00. Add virtual bond connecting atoms C16 and C5 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3879 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5188 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.2078 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.558 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0985 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0981 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.519 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0984 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0981 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4104 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.089 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.2 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0876 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4183 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3902 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0846 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.3908 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0847 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0973 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.0984 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4219 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4217 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9441 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2544 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.5957 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.691 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.2728 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 100.3017 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.5335 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 96.2649 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 100.9534 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.2578 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.3933 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.0362 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.2676 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9977 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.6364 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.26 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.2687 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.9923 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.3525 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.0699 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.6445 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 118.5896 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.5049 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 96.484 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 118.2348 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 100.4531 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 100.8944 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 117.9021 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 120.606 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.2745 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 106.9279 calculate D2E/DX2 analytically ! ! A32 A(2,15,20) 107.7513 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 94.1153 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 108.3543 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 123.4327 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 114.0567 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 107.1162 calculate D2E/DX2 analytically ! ! A38 A(5,16,21) 107.7177 calculate D2E/DX2 analytically ! ! A39 A(5,16,23) 94.2564 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 108.3019 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 123.319 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 113.9982 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 110.2356 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 110.0611 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 110.0821 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 109.4646 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 109.4745 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 107.4745 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 107.3537 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 107.3617 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 38.8312 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.7093 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -64.2252 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -153.6391 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.1795 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 103.3045 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0439 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 167.473 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -167.4414 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0124 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -36.635 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 84.1512 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -160.7861 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 174.0662 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -65.1476 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 49.915 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 68.7418 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -170.472 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,14) -55.4093 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 56.3657 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,20) -59.9324 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) -176.8147 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,16) -64.3539 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,20) 179.348 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,22) 62.4657 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,16) 178.0704 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,20) 61.7723 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) -55.11 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.2777 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 119.9539 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -123.9347 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.5584 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.3269 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.7846 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 123.3376 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -116.4309 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.3194 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 37.0924 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -173.9311 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -68.5656 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -83.6691 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 65.3074 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 170.673 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 161.2632 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -49.7603 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 55.6053 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -39.0278 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 153.4998 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 172.8417 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 5.3693 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 64.3472 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -103.1252 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) 64.3534 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,21) -179.3305 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) -62.4638 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -56.3577 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,21) 59.9584 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) 176.8251 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) -178.0535 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,21) -61.7374 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 55.1293 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,5) -0.0219 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,21) -115.9506 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 107.1576 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,5) 115.875 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) -0.0537 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) -136.9456 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,5) -106.9291 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) 137.1422 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.2503 calculate D2E/DX2 analytically ! ! D71 D(2,15,20,17) 108.854 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) -6.507 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) -148.1179 calculate D2E/DX2 analytically ! ! D74 D(5,16,21,17) -108.9436 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) 6.5936 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) 147.9055 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -109.3484 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 129.3459 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) 10.5321 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 109.3011 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -129.3734 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) -10.566 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 0.816155 -0.694443 1.483064 2 6 0 1.050548 -1.354667 0.259422 3 6 0 2.081395 -0.777242 -0.694879 4 6 0 2.080281 0.780720 -0.692586 5 6 0 1.043888 1.353986 0.258496 6 6 0 0.813147 0.693472 1.483081 7 1 0 0.447125 -1.248845 2.342975 8 1 0 0.935183 -2.437000 0.226940 9 1 0 3.073730 -1.139445 -0.393741 10 1 0 3.070323 1.143453 -0.384738 11 1 0 0.925911 2.436091 0.226588 12 1 0 0.441582 1.246400 2.342807 13 1 0 1.921900 1.175482 -1.704954 14 1 0 1.917933 -1.169362 -1.707501 15 6 0 -0.724445 -0.709086 -0.883875 16 6 0 -0.723477 0.709226 -0.881989 17 6 0 -2.478193 -0.001050 0.363823 18 1 0 -2.355528 -0.002437 1.454252 19 1 0 -3.544800 -0.000786 0.101499 20 8 0 -1.852163 -1.147001 -0.198870 21 8 0 -1.852020 1.145822 -0.196406 22 1 0 -0.477006 -1.305661 -1.755202 23 1 0 -0.478682 1.306053 -1.754045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410013 0.000000 3 C 2.520144 1.518801 0.000000 4 C 2.916774 2.554711 1.557964 0.000000 5 C 2.397392 2.708661 2.554893 1.518980 0.000000 6 C 1.387918 2.397618 2.918041 2.519279 1.410365 7 H 1.087654 2.171753 3.481638 4.000120 3.387611 8 H 2.151400 1.088949 2.217735 3.537018 3.792675 9 H 2.969355 2.136869 1.098455 2.182495 3.280681 10 H 3.456562 3.276437 2.182484 1.098421 2.136472 11 H 3.375059 3.792949 3.536913 2.217590 1.088985 12 H 2.155536 3.387755 4.001456 3.480776 2.172257 13 H 3.857817 3.319591 2.204273 1.098094 2.158218 14 H 3.408690 2.157656 1.098126 2.204366 3.316080 15 C 2.824192 2.207828 2.813024 3.181604 2.947589 16 C 3.151861 2.951210 3.179922 2.811057 2.200000 17 C 3.547707 3.780898 4.744804 4.744138 3.775218 18 H 3.246425 3.854543 4.990528 4.989855 3.850421 19 H 4.626858 4.793241 5.735083 5.734358 4.787078 20 O 3.186476 2.945995 3.981912 4.407264 3.853729 21 O 3.650528 3.858125 4.406632 3.980262 2.938801 22 H 3.540087 2.528741 2.819384 3.467255 3.666309 23 H 4.019635 3.670426 3.466402 2.819745 2.524052 6 7 8 9 10 6 C 0.000000 7 H 2.155455 0.000000 8 H 3.375298 2.475382 0.000000 9 H 3.462987 3.794817 2.577262 0.000000 10 H 2.964131 4.477128 4.213385 2.282918 0.000000 11 H 2.151328 4.276340 4.873100 4.216917 2.577428 12 H 1.087621 2.495251 4.276444 4.484323 3.789509 13 H 3.409580 4.943486 4.213769 2.899117 1.750106 14 H 3.856231 4.309983 2.512920 1.750065 2.902898 15 C 3.151799 3.475123 2.640826 3.853774 4.252212 16 C 2.820464 3.950284 3.725535 4.251441 3.850809 17 C 3.545140 3.745867 4.195679 5.717840 5.714566 18 H 3.244321 3.193466 4.273426 5.846769 5.842500 19 H 4.624118 4.745243 5.101090 6.733999 6.730941 20 O 3.649682 3.429005 3.100759 4.929752 5.432458 21 O 3.182517 4.179588 4.558984 5.433636 4.925945 22 H 4.018396 4.201464 2.683858 3.806433 4.523259 23 H 3.538794 4.916319 4.464724 4.522225 3.807476 11 12 13 14 15 11 H 0.000000 12 H 2.475545 0.000000 13 H 2.512366 4.310538 0.000000 14 H 4.210000 4.941712 2.344849 0.000000 15 C 3.721417 3.949053 3.350956 2.805775 0.000000 16 C 2.632772 3.470624 2.809392 3.344788 1.418314 17 C 4.188844 3.741336 5.002488 4.998126 2.265766 18 H 4.268655 3.189506 5.446510 5.442505 2.937111 19 H 5.093258 4.740272 5.876367 5.871925 3.070351 20 O 4.553818 4.177291 4.680360 4.060799 1.390234 21 O 3.092025 3.423204 4.064366 4.675043 2.276999 22 H 4.460535 4.914316 3.451571 2.399289 1.084591 23 H 2.678204 4.199362 2.404632 3.445810 2.208706 16 17 18 19 20 16 C 0.000000 17 C 2.266179 0.000000 18 H 2.937359 1.097308 0.000000 19 H 3.071031 1.098392 1.801197 0.000000 20 O 2.277315 1.421879 2.072731 2.066168 0.000000 21 O 1.390773 1.421712 2.072846 2.066147 2.292824 22 H 2.209755 3.193278 3.940537 3.815940 2.082882 23 H 1.084716 3.192480 3.940541 3.814702 3.212864 21 22 23 21 O 0.000000 22 H 3.214075 0.000000 23 H 2.082780 2.611715 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 -0.816155 0.694443 1.483064 2 6 0 -1.050548 1.354667 0.259422 3 6 0 -2.081395 0.777242 -0.694879 4 6 0 -2.080281 -0.780720 -0.692586 5 6 0 -1.043888 -1.353986 0.258496 6 6 0 -0.813147 -0.693472 1.483081 7 1 0 -0.447125 1.248845 2.342975 8 1 0 -0.935183 2.437000 0.226940 9 1 0 -3.073730 1.139445 -0.393741 10 1 0 -3.070323 -1.143453 -0.384738 11 1 0 -0.925911 -2.436091 0.226588 12 1 0 -0.441582 -1.246400 2.342807 13 1 0 -1.921900 -1.175482 -1.704954 14 1 0 -1.917933 1.169362 -1.707501 15 6 0 0.724445 0.709086 -0.883875 16 6 0 0.723477 -0.709226 -0.881989 17 6 0 2.478193 0.001050 0.363823 18 1 0 2.355528 0.002437 1.454252 19 1 0 3.544800 0.000786 0.101499 20 8 0 1.852163 1.147001 -0.198870 21 8 0 1.852020 -1.145822 -0.196406 22 1 0 0.477006 1.305661 -1.755202 23 1 0 0.478682 -1.306053 -1.754045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9355163 1.0058462 0.9398567 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 649.6003743662 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= 1.18D-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) = -500.493461161 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0096 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= 1.25D-01 1.27D-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= 2.36D-02 3.87D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.86D-04 2.06D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.22D-07 9.41D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-10 2.58D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.25D-13 6.13D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 385 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 -- -19.17012 -19.16987 -10.28625 -10.24394 -10.24347 Alpha occ. eigenvalues -- -10.19001 -10.18993 -10.18532 -10.18514 -10.17046 Alpha occ. eigenvalues -- -10.16986 -1.10232 -1.00871 -0.83167 -0.76228 Alpha occ. eigenvalues -- -0.73669 -0.72792 -0.63979 -0.61146 -0.60306 Alpha occ. eigenvalues -- -0.58777 -0.52875 -0.50095 -0.49404 -0.47389 Alpha occ. eigenvalues -- -0.45721 -0.44683 -0.43060 -0.40646 -0.39360 Alpha occ. eigenvalues -- -0.39245 -0.38466 -0.36514 -0.34989 -0.34427 Alpha occ. eigenvalues -- -0.33691 -0.32078 -0.31772 -0.27957 -0.20160 Alpha occ. eigenvalues -- -0.18797 Alpha virt. eigenvalues -- 0.00244 0.00977 0.08112 0.10967 0.11083 Alpha virt. eigenvalues -- 0.11767 0.13047 0.13701 0.14088 0.15302 Alpha virt. eigenvalues -- 0.16907 0.17031 0.17925 0.18252 0.19847 Alpha virt. eigenvalues -- 0.20050 0.20746 0.23737 0.24488 0.24820 Alpha virt. eigenvalues -- 0.29890 0.31008 0.32356 0.35869 0.42799 Alpha virt. eigenvalues -- 0.46338 0.47741 0.49087 0.50557 0.52358 Alpha virt. eigenvalues -- 0.53453 0.53959 0.56580 0.57729 0.58014 Alpha virt. eigenvalues -- 0.58191 0.60407 0.61260 0.64505 0.64999 Alpha virt. eigenvalues -- 0.67940 0.70503 0.72745 0.73582 0.75840 Alpha virt. eigenvalues -- 0.78473 0.80286 0.80864 0.83143 0.84201 Alpha virt. eigenvalues -- 0.84386 0.84925 0.85145 0.86242 0.87182 Alpha virt. eigenvalues -- 0.88366 0.88725 0.88769 0.89876 0.92670 Alpha virt. eigenvalues -- 0.94829 0.95967 0.96492 1.00507 1.02569 Alpha virt. eigenvalues -- 1.03809 1.05934 1.11799 1.12046 1.15258 Alpha virt. eigenvalues -- 1.15302 1.20461 1.21255 1.24210 1.24477 Alpha virt. eigenvalues -- 1.29619 1.36253 1.41933 1.44321 1.45697 Alpha virt. eigenvalues -- 1.46417 1.48060 1.53772 1.53825 1.60491 Alpha virt. eigenvalues -- 1.61708 1.68638 1.70124 1.73548 1.76094 Alpha virt. eigenvalues -- 1.76515 1.77435 1.85455 1.86737 1.87049 Alpha virt. eigenvalues -- 1.90854 1.94504 1.96530 1.98357 1.98429 Alpha virt. eigenvalues -- 2.00077 2.00525 2.02313 2.05657 2.07846 Alpha virt. eigenvalues -- 2.12258 2.12672 2.17258 2.18393 2.25528 Alpha virt. eigenvalues -- 2.25576 2.28573 2.28753 2.29647 2.32591 Alpha virt. eigenvalues -- 2.36201 2.39952 2.42990 2.45517 2.46327 Alpha virt. eigenvalues -- 2.48409 2.51351 2.55086 2.57690 2.61032 Alpha virt. eigenvalues -- 2.62754 2.66946 2.68066 2.68975 2.73658 Alpha virt. eigenvalues -- 2.78167 2.78260 2.84769 2.89182 2.92888 Alpha virt. eigenvalues -- 3.09244 3.11024 4.01331 4.11835 4.12781 Alpha virt. eigenvalues -- 4.25307 4.27820 4.36823 4.37663 4.45381 Alpha virt. eigenvalues -- 4.52056 4.62088 4.87852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884443 0.512874 -0.027027 -0.029198 -0.042658 0.559320 2 C 0.512874 5.018669 0.365933 -0.037963 -0.021501 -0.042717 3 C -0.027027 0.365933 5.075542 0.334880 -0.037815 -0.029272 4 C -0.029198 -0.037963 0.334880 5.076469 0.365317 -0.026995 5 C -0.042658 -0.021501 -0.037815 0.365317 5.019774 0.511914 6 C 0.559320 -0.042717 -0.029272 -0.026995 0.511914 4.886632 7 H 0.367680 -0.049743 0.005144 -0.000147 0.005883 -0.050847 8 H -0.038660 0.361545 -0.049750 0.005352 0.000233 0.007191 9 H -0.005483 -0.033789 0.366665 -0.035639 0.002293 0.002140 10 H 0.002181 0.002223 -0.035571 0.366632 -0.033715 -0.005552 11 H 0.007199 0.000239 0.005352 -0.049676 0.361506 -0.038664 12 H -0.050750 0.005874 -0.000142 0.005136 -0.049711 0.367717 13 H 0.000778 0.001782 -0.029378 0.358562 -0.038124 0.004039 14 H 0.004010 -0.038222 0.358572 -0.029330 0.001728 0.000783 15 C -0.013277 0.166977 -0.019519 -0.010706 -0.010209 -0.029515 16 C -0.029246 -0.010025 -0.010640 -0.020020 0.167970 -0.013855 17 C 0.000408 0.000995 -0.000038 -0.000040 0.000995 0.000412 18 H -0.000593 0.001055 -0.000027 -0.000028 0.001069 -0.000628 19 H 0.000229 -0.000116 0.000003 0.000003 -0.000117 0.000233 20 O 0.002237 -0.022747 0.000518 0.000172 -0.000210 0.002046 21 O 0.001988 -0.000196 0.000168 0.000541 -0.023051 0.002300 22 H 0.000269 -0.029333 -0.001560 0.000386 0.001936 0.001135 23 H 0.001124 0.001931 0.000365 -0.001516 -0.029659 0.000302 7 8 9 10 11 12 1 C 0.367680 -0.038660 -0.005483 0.002181 0.007199 -0.050750 2 C -0.049743 0.361545 -0.033789 0.002223 0.000239 0.005874 3 C 0.005144 -0.049750 0.366665 -0.035571 0.005352 -0.000142 4 C -0.000147 0.005352 -0.035639 0.366632 -0.049676 0.005136 5 C 0.005883 0.000233 0.002293 -0.033715 0.361506 -0.049711 6 C -0.050847 0.007191 0.002140 -0.005552 -0.038664 0.367717 7 H 0.613680 -0.007345 0.000001 -0.000001 -0.000140 -0.007486 8 H -0.007345 0.610223 -0.001126 -0.000113 -0.000008 -0.000140 9 H 0.000001 -0.001126 0.603924 -0.010372 -0.000112 0.000000 10 H -0.000001 -0.000113 -0.010372 0.603680 -0.001120 0.000003 11 H -0.000140 -0.000008 -0.000112 -0.001120 0.610270 -0.007337 12 H -0.007486 -0.000140 0.000000 0.000003 -0.007337 0.613504 13 H 0.000016 -0.000164 0.004733 -0.042588 -0.001116 -0.000180 14 H -0.000180 -0.001088 -0.042692 0.004756 -0.000165 0.000016 15 C 0.000890 -0.012759 0.002465 0.000326 0.001213 0.000183 16 C 0.000187 0.001184 0.000330 0.002485 -0.012983 0.000878 17 C 0.000023 -0.000094 0.000002 0.000002 -0.000097 0.000024 18 H 0.000468 -0.000001 0.000001 0.000001 -0.000001 0.000468 19 H -0.000002 0.000001 0.000000 0.000000 0.000001 -0.000002 20 O -0.000022 0.000886 -0.000024 0.000000 -0.000014 -0.000017 21 O -0.000018 -0.000013 0.000000 -0.000024 0.000903 -0.000010 22 H -0.000104 0.000267 -0.000287 0.000018 -0.000059 0.000011 23 H 0.000011 -0.000058 0.000019 -0.000286 0.000245 -0.000105 13 14 15 16 17 18 1 C 0.000778 0.004010 -0.013277 -0.029246 0.000408 -0.000593 2 C 0.001782 -0.038222 0.166977 -0.010025 0.000995 0.001055 3 C -0.029378 0.358572 -0.019519 -0.010640 -0.000038 -0.000027 4 C 0.358562 -0.029330 -0.010706 -0.020020 -0.000040 -0.000028 5 C -0.038124 0.001728 -0.010209 0.167970 0.000995 0.001069 6 C 0.004039 0.000783 -0.029515 -0.013855 0.000412 -0.000628 7 H 0.000016 -0.000180 0.000890 0.000187 0.000023 0.000468 8 H -0.000164 -0.001088 -0.012759 0.001184 -0.000094 -0.000001 9 H 0.004733 -0.042692 0.002465 0.000330 0.000002 0.000001 10 H -0.042588 0.004756 0.000326 0.002485 0.000002 0.000001 11 H -0.001116 -0.000165 0.001213 -0.012983 -0.000097 -0.000001 12 H -0.000180 0.000016 0.000183 0.000878 0.000024 0.000468 13 H 0.622603 -0.011232 0.001048 -0.005879 -0.000009 -0.000002 14 H -0.011232 0.622843 -0.006006 0.001059 -0.000009 -0.000002 15 C 0.001048 -0.006006 4.918410 0.454300 -0.061404 0.003235 16 C -0.005879 0.001059 0.454300 4.918824 -0.061387 0.003230 17 C -0.000009 -0.000009 -0.061404 -0.061387 4.656576 0.365927 18 H -0.000002 -0.000002 0.003235 0.003230 0.365927 0.642724 19 H 0.000000 0.000000 0.004552 0.004557 0.355848 -0.071017 20 O -0.000003 0.000129 0.247542 -0.040656 0.261814 -0.044810 21 O 0.000127 -0.000004 -0.040651 0.247208 0.262099 -0.044834 22 H -0.000556 0.007429 0.360931 -0.042394 0.005443 -0.000415 23 H 0.007361 -0.000566 -0.042354 0.361011 0.005438 -0.000417 19 20 21 22 23 1 C 0.000229 0.002237 0.001988 0.000269 0.001124 2 C -0.000116 -0.022747 -0.000196 -0.029333 0.001931 3 C 0.000003 0.000518 0.000168 -0.001560 0.000365 4 C 0.000003 0.000172 0.000541 0.000386 -0.001516 5 C -0.000117 -0.000210 -0.023051 0.001936 -0.029659 6 C 0.000233 0.002046 0.002300 0.001135 0.000302 7 H -0.000002 -0.000022 -0.000018 -0.000104 0.000011 8 H 0.000001 0.000886 -0.000013 0.000267 -0.000058 9 H 0.000000 -0.000024 0.000000 -0.000287 0.000019 10 H 0.000000 0.000000 -0.000024 0.000018 -0.000286 11 H 0.000001 -0.000014 0.000903 -0.000059 0.000245 12 H -0.000002 -0.000017 -0.000010 0.000011 -0.000105 13 H 0.000000 -0.000003 0.000127 -0.000556 0.007361 14 H 0.000000 0.000129 -0.000004 0.007429 -0.000566 15 C 0.004552 0.247542 -0.040651 0.360931 -0.042354 16 C 0.004557 -0.040656 0.247208 -0.042394 0.361011 17 C 0.355848 0.261814 0.262099 0.005443 0.005438 18 H -0.071017 -0.044810 -0.044834 -0.000415 -0.000417 19 H 0.636782 -0.037202 -0.037235 0.000196 0.000199 20 O -0.037202 8.184356 -0.043744 -0.035500 0.002091 21 O -0.037235 -0.043744 8.185122 0.002094 -0.035523 22 H 0.000196 -0.035500 0.002094 0.573748 -0.001600 23 H 0.000199 0.002091 -0.035523 -0.001600 0.574100 Mulliken charges: 1 1 C -0.107850 2 C -0.153745 3 C -0.272404 4 C -0.272193 5 C -0.153847 6 C -0.108121 7 H 0.122053 8 H 0.124439 9 H 0.146952 10 H 0.147037 11 H 0.124566 12 H 0.122067 13 H 0.128181 14 H 0.128171 15 C 0.084327 16 C 0.083862 17 C 0.207073 18 H 0.144599 19 H 0.143088 20 O -0.476843 21 O -0.477245 22 H 0.157944 23 H 0.157888 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014203 2 C -0.029306 3 C 0.002719 4 C 0.003026 5 C -0.029281 6 C 0.013946 15 C 0.242271 16 C 0.241750 17 C 0.494760 20 O -0.476843 21 O -0.477245 APT charges: 1 1 C -0.460726 2 C -0.558450 3 C -0.929712 4 C -0.930322 5 C -0.558556 6 C -0.461012 7 H 0.495691 8 H 0.479985 9 H 0.572324 10 H 0.571536 11 H 0.479543 12 H 0.495449 13 H 0.396909 14 H 0.395439 15 C -0.384988 16 C -0.385200 17 C -0.600180 18 H 0.352303 19 H 0.642495 20 O -0.285487 21 O -0.286915 22 H 0.479869 23 H 0.480004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.034965 2 C -0.078465 3 C 0.038052 4 C 0.038124 5 C -0.079013 6 C 0.034436 15 C 0.094881 16 C 0.094804 17 C 0.394618 20 O -0.285487 21 O -0.286915 Electronic spatial extent (au): = 1476.2688 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3170 Y= 0.0009 Z= -0.6891 Tot= 0.7586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5932 YY= -66.6694 ZZ= -61.9457 XY= 0.0011 XZ= 3.2074 YZ= 0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1905 YY= -2.2666 ZZ= 2.4571 XY= 0.0011 XZ= 3.2074 YZ= 0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3316 YYY= 0.0042 ZZZ= -2.9631 XYY= -4.4847 XXY= 0.0222 XXZ= 1.9144 XZZ= 10.5678 YZZ= 0.0182 YYZ= -1.7428 XYZ= 0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.7098 YYYY= -453.1110 ZZZZ= -381.4089 XXXY= 0.0631 XXXZ= 17.6561 YYYX= -0.0462 YYYZ= 0.0133 ZZZX= 5.6547 ZZZY= 0.0132 XXYY= -277.4587 XXZZ= -254.5843 YYZZ= -135.1780 XXYZ= 0.0101 YYXZ= 0.7258 ZZXY= -0.0060 N-N= 6.496003743662D+02 E-N=-2.464110995174D+03 KE= 4.957390955465D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 172.981 -0.017 172.229 -25.282 -0.145 166.295 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 0.000007816 -0.000035004 -0.000033729 2 6 -0.013872486 0.005030934 -0.008877587 3 6 0.000017786 0.000011152 -0.000024978 4 6 0.000045891 -0.000010198 -0.000035071 5 6 -0.013868508 -0.005033802 -0.008870919 6 6 0.000009625 0.000037593 -0.000026539 7 1 -0.000003492 0.000000792 0.000000554 8 1 0.000000833 -0.000000498 -0.000008137 9 1 -0.000006694 -0.000000071 -0.000001204 10 1 -0.000012057 0.000000175 0.000001511 11 1 0.000004052 0.000001349 -0.000009689 12 1 -0.000002299 -0.000003275 0.000000180 13 1 -0.000033226 0.000001327 0.000020429 14 1 0.000015109 -0.000003167 0.000022012 15 6 0.013854780 -0.004983609 0.008926352 16 6 0.013885651 0.004965712 0.008910707 17 6 0.000012606 0.000035067 -0.000019667 18 1 0.000003824 -0.000005423 -0.000002309 19 1 0.000001452 0.000000779 -0.000001897 20 8 0.000002770 -0.000031722 0.000007193 21 8 -0.000056515 0.000021585 0.000031583 22 1 -0.000023829 -0.000004695 -0.000009778 23 1 0.000016910 0.000004998 0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.013885651 RMS 0.004146410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016903425 RMS 0.001925422 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 --- -0.04341 -0.00006 0.00090 0.00125 0.00374 Eigenvalues --- 0.01404 0.01419 0.01567 0.01569 0.02163 Eigenvalues --- 0.02372 0.02469 0.02502 0.02861 0.03130 Eigenvalues --- 0.03631 0.04066 0.04270 0.04594 0.04688 Eigenvalues --- 0.04815 0.05281 0.05599 0.05862 0.07112 Eigenvalues --- 0.07309 0.08346 0.08386 0.08523 0.08931 Eigenvalues --- 0.09934 0.10334 0.10522 0.11591 0.11764 Eigenvalues --- 0.11821 0.13127 0.14821 0.18409 0.18508 Eigenvalues --- 0.24481 0.25096 0.26764 0.27442 0.28778 Eigenvalues --- 0.32087 0.32223 0.32389 0.32775 0.33135 Eigenvalues --- 0.33325 0.33523 0.34742 0.35273 0.35379 Eigenvalues --- 0.35488 0.35661 0.36252 0.36286 0.37597 Eigenvalues --- 0.39209 0.41333 0.43973 Eigenvectors required to have negative eigenvalues: R15 R6 D67 D69 R17 1 0.59754 0.59550 -0.13678 0.13662 -0.13367 D76 D73 D48 D4 D47 1 0.12323 -0.12276 0.10860 -0.10844 0.10606 RFO step: Lambda0=8.176153806D-03 Lambda=-3.06378115D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02712431 RMS(Int)= 0.00143463 Iteration 2 RMS(Cart)= 0.00127496 RMS(Int)= 0.00083787 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00083787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.00029 0.00000 -0.04348 -0.04330 2.62124 R2 2.62279 -0.00054 0.00000 0.03336 0.03377 2.65655 R3 2.05537 0.00000 0.00000 -0.00012 -0.00012 2.05525 R4 2.87012 -0.00019 0.00000 -0.00642 -0.00635 2.86377 R5 2.05781 0.00000 0.00000 -0.00038 -0.00038 2.05744 R6 4.17219 -0.01688 0.00000 0.14133 0.14117 4.31336 R7 2.94413 -0.00057 0.00000 -0.00007 0.00016 2.94428 R8 2.07578 -0.00001 0.00000 0.00049 0.00049 2.07626 R9 2.07516 -0.00002 0.00000 0.00028 0.00028 2.07544 R10 2.87046 -0.00020 0.00000 -0.00683 -0.00673 2.86373 R11 2.07571 -0.00001 0.00000 0.00058 0.00058 2.07630 R12 2.07510 -0.00001 0.00000 0.00027 0.00027 2.07537 R13 2.66520 -0.00030 0.00000 -0.04428 -0.04407 2.62113 R14 2.05788 0.00000 0.00000 -0.00049 -0.00049 2.05740 R15 4.15740 -0.01690 0.00000 0.15588 0.15565 4.31305 R16 2.05531 0.00000 0.00000 -0.00005 -0.00005 2.05525 R17 2.68022 0.00109 0.00000 -0.05868 -0.05841 2.62181 R18 2.62716 0.00000 0.00000 -0.00196 -0.00168 2.62548 R19 2.04958 0.00000 0.00000 -0.00621 -0.00621 2.04337 R20 2.62818 0.00004 0.00000 -0.00291 -0.00259 2.62559 R21 2.04982 0.00001 0.00000 -0.00645 -0.00645 2.04337 R22 2.07361 0.00000 0.00000 -0.00034 -0.00034 2.07327 R23 2.07566 0.00000 0.00000 0.00175 0.00175 2.07741 R24 2.68696 0.00003 0.00000 0.00356 0.00281 2.68978 R25 2.68665 -0.00001 0.00000 0.00380 0.00307 2.68971 A1 2.05851 -0.00030 0.00000 0.00873 0.00830 2.06681 A2 2.09883 0.00016 0.00000 -0.00275 -0.00278 2.09606 A3 2.10479 0.00008 0.00000 -0.01236 -0.01234 2.09245 A4 2.07155 0.00052 0.00000 0.02898 0.02679 2.09834 A5 2.06425 -0.00021 0.00000 0.01310 0.01181 2.07606 A6 1.75059 -0.00032 0.00000 -0.02806 -0.02722 1.72338 A7 2.01644 -0.00023 0.00000 0.00758 0.00599 2.02242 A8 1.68014 -0.00032 0.00000 -0.04063 -0.03996 1.64017 A9 1.76197 0.00052 0.00000 -0.02436 -0.02449 1.73748 A10 1.95927 -0.00029 0.00000 0.00739 0.00695 1.96622 A11 1.89182 0.00009 0.00000 -0.00519 -0.00506 1.88676 A12 1.92049 0.00010 0.00000 0.00353 0.00365 1.92414 A13 1.90708 0.00034 0.00000 -0.00265 -0.00263 1.90445 A14 1.93728 -0.00015 0.00000 0.00040 0.00061 1.93789 A15 1.84370 -0.00005 0.00000 -0.00444 -0.00451 1.83920 A16 1.95931 -0.00028 0.00000 0.00747 0.00707 1.96638 A17 1.90710 0.00034 0.00000 -0.00273 -0.00273 1.90437 A18 1.93718 -0.00015 0.00000 0.00042 0.00062 1.93780 A19 1.89111 0.00007 0.00000 -0.00500 -0.00487 1.88624 A20 1.92108 0.00009 0.00000 0.00326 0.00334 1.92442 A21 1.84385 -0.00004 0.00000 -0.00437 -0.00443 1.83941 A22 2.06978 0.00052 0.00000 0.03014 0.02780 2.09758 A23 2.01594 -0.00024 0.00000 0.00836 0.00659 2.02254 A24 1.68396 -0.00033 0.00000 -0.04336 -0.04265 1.64131 A25 2.06359 -0.00021 0.00000 0.01409 0.01264 2.07623 A26 1.75324 -0.00032 0.00000 -0.03038 -0.02953 1.72371 A27 1.76094 0.00053 0.00000 -0.02380 -0.02387 1.73707 A28 2.05778 -0.00031 0.00000 0.00916 0.00877 2.06655 A29 2.10497 0.00009 0.00000 -0.01254 -0.01253 2.09245 A30 2.09919 0.00017 0.00000 -0.00285 -0.00290 2.09629 A31 1.86624 0.00081 0.00000 0.00230 0.00200 1.86824 A32 1.88062 -0.00034 0.00000 -0.04129 -0.04111 1.83951 A33 1.64262 -0.00032 0.00000 -0.07978 -0.07844 1.56418 A34 1.89114 -0.00019 0.00000 0.01318 0.01263 1.90377 A35 2.15431 -0.00006 0.00000 0.05214 0.05004 2.20435 A36 1.99067 0.00013 0.00000 0.02095 0.01588 2.00655 A37 1.86953 0.00083 0.00000 -0.00077 -0.00107 1.86846 A38 1.88003 -0.00035 0.00000 -0.04104 -0.04082 1.83920 A39 1.64508 -0.00034 0.00000 -0.08093 -0.07942 1.56566 A40 1.89023 -0.00019 0.00000 0.01404 0.01335 1.90358 A41 2.15232 -0.00007 0.00000 0.05398 0.05165 2.20397 A42 1.98964 0.00014 0.00000 0.02182 0.01657 2.00621 A43 1.92397 0.00000 0.00000 -0.00114 -0.00115 1.92282 A44 1.92093 0.00006 0.00000 -0.00297 -0.00274 1.91819 A45 1.92130 0.00007 0.00000 -0.00325 -0.00302 1.91828 A46 1.91052 -0.00011 0.00000 0.00330 0.00356 1.91408 A47 1.91069 -0.00011 0.00000 0.00309 0.00335 1.91404 A48 1.87578 0.00009 0.00000 0.00109 0.00008 1.87586 A49 1.87368 0.00013 0.00000 -0.00758 -0.00752 1.86615 A50 1.87382 0.00012 0.00000 -0.00773 -0.00760 1.86621 D1 0.67773 0.00023 0.00000 -0.07153 -0.07195 0.60578 D2 -3.01435 0.00030 0.00000 0.02622 0.02637 -2.98798 D3 -1.12094 0.00064 0.00000 -0.01563 -0.01568 -1.13662 D4 -2.68151 -0.00007 0.00000 -0.10554 -0.10592 -2.78742 D5 -0.09040 0.00000 0.00000 -0.00779 -0.00760 -0.09800 D6 1.80300 0.00034 0.00000 -0.04964 -0.04964 1.75336 D7 0.00077 0.00000 0.00000 -0.00120 -0.00118 -0.00041 D8 2.92295 -0.00029 0.00000 -0.03321 -0.03300 2.88995 D9 -2.92240 0.00029 0.00000 0.03166 0.03148 -2.89092 D10 -0.00022 0.00000 0.00000 -0.00034 -0.00034 -0.00056 D11 -0.63940 -0.00025 0.00000 0.06735 0.06779 -0.57161 D12 1.46872 0.00005 0.00000 0.06519 0.06544 1.53416 D13 -2.80625 0.00009 0.00000 0.05889 0.05920 -2.74705 D14 3.03803 -0.00031 0.00000 -0.02925 -0.02917 3.00886 D15 -1.13704 -0.00002 0.00000 -0.03140 -0.03151 -1.16855 D16 0.87118 0.00002 0.00000 -0.03770 -0.03776 0.83343 D17 1.19977 -0.00068 0.00000 0.01788 0.01796 1.21773 D18 -2.97530 -0.00038 0.00000 0.01573 0.01562 -2.95968 D19 -0.96707 -0.00035 0.00000 0.00943 0.00937 -0.95770 D20 0.98377 0.00016 0.00000 0.00469 0.00462 0.98838 D21 -1.04602 0.00013 0.00000 0.00876 0.00912 -1.03690 D22 -3.08600 0.00021 0.00000 0.02775 0.02716 -3.05884 D23 -1.12319 -0.00021 0.00000 -0.00770 -0.00753 -1.13072 D24 3.13021 -0.00024 0.00000 -0.00363 -0.00303 3.12718 D25 1.09023 -0.00017 0.00000 0.01536 0.01501 1.10524 D26 3.10791 0.00000 0.00000 0.00107 0.00102 3.10894 D27 1.07813 -0.00003 0.00000 0.00514 0.00552 1.08365 D28 -0.96185 0.00005 0.00000 0.02413 0.02356 -0.93829 D29 -0.00485 0.00001 0.00000 0.00159 0.00157 -0.00328 D30 2.09359 0.00015 0.00000 -0.00175 -0.00187 2.09172 D31 -2.16307 0.00021 0.00000 -0.00846 -0.00852 -2.17159 D32 -2.10414 -0.00014 0.00000 0.00516 0.00526 -2.09888 D33 -0.00570 0.00000 0.00000 0.00182 0.00182 -0.00388 D34 2.02082 0.00007 0.00000 -0.00489 -0.00483 2.01599 D35 2.15265 -0.00019 0.00000 0.01192 0.01196 2.16461 D36 -2.03210 -0.00005 0.00000 0.00858 0.00852 -2.02358 D37 -0.00558 0.00002 0.00000 0.00187 0.00187 -0.00371 D38 0.64738 0.00025 0.00000 -0.07015 -0.07065 0.57673 D39 -3.03567 0.00031 0.00000 0.03093 0.03086 -3.00481 D40 -1.19669 0.00068 0.00000 -0.01682 -0.01685 -1.21354 D41 -1.46030 -0.00005 0.00000 -0.06806 -0.06838 -1.52868 D42 1.13983 0.00002 0.00000 0.03301 0.03313 1.17296 D43 2.97881 0.00038 0.00000 -0.01474 -0.01458 2.96422 D44 2.81457 -0.00009 0.00000 -0.06180 -0.06217 2.75240 D45 -0.86848 -0.00002 0.00000 0.03927 0.03934 -0.82914 D46 0.97049 0.00034 0.00000 -0.00848 -0.00837 0.96212 D47 -0.68116 -0.00023 0.00000 0.07384 0.07430 -0.60686 D48 2.67908 0.00007 0.00000 0.10701 0.10745 2.78653 D49 3.01666 -0.00030 0.00000 -0.02843 -0.02863 2.98802 D50 0.09371 0.00001 0.00000 0.00475 0.00452 0.09823 D51 1.12307 -0.00065 0.00000 0.01383 0.01383 1.13690 D52 -1.79987 -0.00035 0.00000 0.04700 0.04698 -1.75289 D53 1.12318 0.00022 0.00000 0.00885 0.00877 1.13195 D54 -3.12991 0.00025 0.00000 0.00420 0.00369 -3.12621 D55 -1.09020 0.00017 0.00000 -0.01437 -0.01402 -1.10422 D56 -0.98363 -0.00015 0.00000 -0.00308 -0.00306 -0.98669 D57 1.04647 -0.00013 0.00000 -0.00773 -0.00814 1.03833 D58 3.08618 -0.00020 0.00000 -0.02630 -0.02586 3.06032 D59 -3.10762 0.00000 0.00000 0.00014 0.00022 -3.10740 D60 -1.07752 0.00003 0.00000 -0.00451 -0.00486 -1.08238 D61 0.96219 -0.00005 0.00000 -0.02308 -0.02258 0.93961 D62 -0.00038 -0.00001 0.00000 -0.00067 -0.00066 -0.00104 D63 -2.02372 0.00007 0.00000 0.04058 0.04088 -1.98284 D64 1.87025 0.00017 0.00000 -0.07869 -0.08021 1.79004 D65 2.02240 -0.00008 0.00000 -0.04104 -0.04130 1.98110 D66 -0.00094 0.00000 0.00000 0.00021 0.00024 -0.00070 D67 -2.39015 0.00010 0.00000 -0.11906 -0.12086 -2.51101 D68 -1.86626 -0.00018 0.00000 0.07466 0.07610 -1.79016 D69 2.39358 -0.00011 0.00000 0.11591 0.11764 2.51123 D70 0.00437 -0.00001 0.00000 -0.00336 -0.00345 0.00092 D71 1.89986 0.00056 0.00000 0.02442 0.02402 1.92388 D72 -0.11357 -0.00012 0.00000 0.03641 0.03663 -0.07694 D73 -2.58514 0.00006 0.00000 -0.08243 -0.08242 -2.66756 D74 -1.90142 -0.00057 0.00000 -0.02175 -0.02135 -1.92277 D75 0.11508 0.00012 0.00000 -0.03678 -0.03703 0.07805 D76 2.58144 -0.00005 0.00000 0.08589 0.08580 2.66724 D77 -1.90849 0.00004 0.00000 -0.05499 -0.05485 -1.96334 D78 2.25751 0.00007 0.00000 -0.05381 -0.05396 2.20355 D79 0.18382 0.00022 0.00000 -0.05996 -0.06001 0.12381 D80 1.90766 -0.00004 0.00000 0.05534 0.05520 1.96286 D81 -2.25799 -0.00007 0.00000 0.05384 0.05400 -2.20399 D82 -0.18441 -0.00022 0.00000 0.06013 0.06018 -0.12423 Item Value Threshold Converged? Maximum Force 0.016903 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.111399 0.001800 NO RMS Displacement 0.026838 0.001200 NO Predicted change in Energy= 3.071375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817856 -0.703124 1.478259 2 6 0 1.088369 -1.362261 0.288128 3 6 0 2.076318 -0.776821 -0.700699 4 6 0 2.076418 0.781224 -0.697924 5 6 0 1.085386 1.363486 0.289663 6 6 0 0.816052 0.702662 1.479056 7 1 0 0.388175 -1.246118 2.316940 8 1 0 0.950988 -2.441246 0.240270 9 1 0 3.079631 -1.137181 -0.434858 10 1 0 3.078778 1.140424 -0.426897 11 1 0 0.945419 2.442149 0.242525 12 1 0 0.384507 1.243593 2.318116 13 1 0 1.887284 1.177105 -1.704717 14 1 0 1.883397 -1.169184 -1.708190 15 6 0 -0.741269 -0.694389 -0.901968 16 6 0 -0.742030 0.693015 -0.902070 17 6 0 -2.477913 -0.001652 0.367560 18 1 0 -2.374437 -0.001205 1.459796 19 1 0 -3.540964 -0.002601 0.087527 20 8 0 -1.837385 -1.149052 -0.179409 21 8 0 -1.839268 1.146345 -0.180269 22 1 0 -0.435199 -1.334427 -1.717989 23 1 0 -0.437325 1.332939 -1.718692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387101 0.000000 3 C 2.517343 1.515441 0.000000 4 C 2.919425 2.557942 1.558047 0.000000 5 C 2.399002 2.725749 2.558061 1.515422 0.000000 6 C 1.405788 2.399244 2.920355 2.516731 1.387041 7 H 1.087591 2.149381 3.489443 4.006206 3.377275 8 H 2.138085 1.088749 2.218581 3.539931 3.807426 9 H 2.994002 2.130374 1.098712 2.180807 3.279525 10 H 3.484258 3.276647 2.180762 1.098729 2.129983 11 H 3.381723 3.807367 3.539827 2.218620 1.088727 12 H 2.163992 3.377387 4.007187 3.488961 2.149471 13 H 3.848411 3.325368 2.204906 1.098237 2.157621 14 H 3.392056 2.157460 1.098273 2.204991 3.323049 15 C 2.845422 2.282533 2.825969 3.187229 2.998584 16 C 3.169923 2.998515 3.184973 2.827208 2.282369 17 C 3.547930 3.817844 4.741633 4.742371 3.816643 18 H 3.268603 3.900808 5.007848 5.007800 3.898970 19 H 4.628626 4.829042 5.724909 5.725932 4.828061 20 O 3.161806 2.970537 3.965775 4.394619 3.882714 21 O 3.637521 3.883755 4.393316 3.966595 2.970116 22 H 3.490657 2.519234 2.766499 3.438710 3.690742 23 H 3.992684 3.690416 3.435956 2.768620 2.520530 6 7 8 9 10 6 C 0.000000 7 H 2.163995 0.000000 8 H 3.381857 2.461229 0.000000 9 H 3.488822 3.850739 2.586021 0.000000 10 H 2.990689 4.523667 4.219118 2.277619 0.000000 11 H 2.138120 4.268141 4.883399 4.222003 2.587245 12 H 1.087593 2.489714 4.268066 4.528868 3.847705 13 H 3.392498 4.928799 4.213323 2.896576 1.747521 14 H 3.847281 4.294564 2.506796 1.747390 2.899127 15 C 3.169586 3.455636 2.686997 3.874730 4.264387 16 C 2.845606 3.924236 3.740968 4.262980 3.876150 17 C 3.547066 3.682830 4.210129 5.728839 5.728203 18 H 3.267265 3.149053 4.301104 5.884472 5.882217 19 H 4.627887 4.685590 5.113507 6.737391 6.737368 20 O 3.635942 3.345788 3.101762 4.923662 5.428776 21 O 3.162426 4.113568 4.564339 5.429076 4.924230 22 H 3.992049 4.119028 2.642223 3.746913 4.487743 23 H 3.491961 4.859971 4.473189 4.485387 3.750837 11 12 13 14 15 11 H 0.000000 12 H 2.461551 0.000000 13 H 2.505833 4.294874 0.000000 14 H 4.210323 4.927403 2.346295 0.000000 15 C 3.740675 3.923275 3.325084 2.786449 0.000000 16 C 2.686457 3.455693 2.791393 3.318205 1.387405 17 C 4.207968 3.680862 4.973805 4.969194 2.259982 18 H 4.298042 3.146110 5.437354 5.434102 2.953925 19 H 5.111601 4.683786 5.836927 5.831742 3.048928 20 O 4.562757 4.110861 4.648734 4.022661 1.389345 21 O 3.100378 3.346126 4.026422 4.642677 2.261582 22 H 4.473505 4.858831 3.420803 2.324497 1.081303 23 H 2.643615 4.120583 2.329868 3.412694 2.206690 16 17 18 19 20 16 C 0.000000 17 C 2.260047 0.000000 18 H 2.953829 1.097126 0.000000 19 H 3.049134 1.099317 1.801086 0.000000 20 O 2.261692 1.423368 2.071948 2.070696 0.000000 21 O 1.389401 1.423334 2.071978 2.070643 2.295397 22 H 2.206896 3.209125 3.954294 3.831374 2.089909 23 H 1.081305 3.208984 3.954128 3.831276 3.238802 21 22 23 21 O 0.000000 22 H 3.238861 0.000000 23 H 2.089738 2.667367 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 -0.808326 0.703042 1.477507 2 6 0 -1.081744 1.362895 0.288438 3 6 0 -2.072955 0.778624 -0.697814 4 6 0 -2.074218 -0.779421 -0.695707 5 6 0 -1.080806 -1.362853 0.288794 6 6 0 -0.807577 -0.702745 1.477695 7 1 0 -0.375843 1.245351 2.315190 8 1 0 -0.943689 2.441798 0.240651 9 1 0 -3.075232 1.139623 -0.428951 10 1 0 -3.076070 -1.137985 -0.421970 11 1 0 -0.941786 -2.441601 0.240793 12 1 0 -0.374043 -1.244362 2.315286 13 1 0 -1.888260 -1.175009 -1.703206 14 1 0 -1.882619 1.171277 -1.705682 15 6 0 0.743983 0.694164 -0.907169 16 6 0 0.743700 -0.693240 -0.907870 17 6 0 2.483726 -0.000425 0.357093 18 1 0 2.383372 -0.001266 1.449619 19 1 0 3.545974 -0.000153 0.074023 20 8 0 1.842501 1.147691 -0.187551 21 8 0 1.842655 -1.147705 -0.189403 22 1 0 0.436063 1.334783 -1.722037 23 1 0 0.436181 -1.332583 -1.723892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9272330 1.0038621 0.9379587 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 649.3363747006 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= 1.13D-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 -0.000290 -0.000567 0.000305 Ang= -0.08 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) = -500.490347370 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 -0.000457913 0.000134444 0.001113629 2 6 -0.002763296 0.000216089 -0.003140516 3 6 0.000561952 0.000016264 0.000155711 4 6 0.000562536 -0.000018821 0.000128338 5 6 -0.002764634 -0.000185933 -0.003187613 6 6 -0.000526255 -0.000178236 0.001137523 7 1 0.000254436 -0.000050761 0.000109684 8 1 0.000056358 -0.000074648 0.000061764 9 1 -0.000005517 0.000013265 -0.000026791 10 1 -0.000009525 -0.000009543 -0.000042929 11 1 0.000064466 0.000086489 0.000071550 12 1 0.000257626 0.000051664 0.000110461 13 1 -0.000020331 -0.000004195 0.000067903 14 1 -0.000006362 0.000003491 0.000067085 15 6 0.002448251 -0.002953551 0.001319534 16 6 0.002411748 0.002900748 0.001276150 17 6 0.000058588 0.000011829 -0.000151089 18 1 -0.000145892 -0.000002596 0.000086727 19 1 0.000032985 0.000000910 -0.000140921 20 8 -0.000130371 -0.000323221 0.000568077 21 8 -0.000154987 0.000352978 0.000616199 22 1 0.000113434 -0.000010374 -0.000104605 23 1 0.000162705 0.000023708 -0.000095869 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187613 RMS 0.001026867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042148 RMS 0.000425465 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 --- -0.04049 -0.00006 0.00090 0.00112 0.00373 Eigenvalues --- 0.01409 0.01419 0.01567 0.01580 0.02162 Eigenvalues --- 0.02372 0.02467 0.02501 0.02857 0.03026 Eigenvalues --- 0.03630 0.04065 0.04252 0.04584 0.04684 Eigenvalues --- 0.04802 0.05217 0.05556 0.05848 0.07107 Eigenvalues --- 0.07308 0.08342 0.08374 0.08522 0.08926 Eigenvalues --- 0.09932 0.10333 0.10520 0.11590 0.11756 Eigenvalues --- 0.11815 0.13113 0.14801 0.18396 0.18498 Eigenvalues --- 0.24474 0.25093 0.26752 0.27440 0.28771 Eigenvalues --- 0.32087 0.32223 0.32394 0.32788 0.33129 Eigenvalues --- 0.33314 0.33523 0.34744 0.35270 0.35379 Eigenvalues --- 0.35485 0.35664 0.36252 0.36286 0.37584 Eigenvalues --- 0.39206 0.41325 0.44001 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 0.59387 0.59244 0.14826 -0.14812 -0.12933 D76 R17 D47 D1 D4 1 0.12932 -0.12612 0.10884 -0.10870 -0.10543 RFO step: Lambda0=4.491154429D-04 Lambda=-2.75288654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02673247 RMS(Int)= 0.00095363 Iteration 2 RMS(Cart)= 0.00109259 RMS(Int)= 0.00037500 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00037500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62124 0.00125 0.00000 -0.00742 -0.00743 2.61381 R2 2.65655 0.00025 0.00000 0.00968 0.00962 2.66617 R3 2.05525 0.00001 0.00000 -0.00014 -0.00014 2.05511 R4 2.86377 0.00035 0.00000 -0.00169 -0.00162 2.86215 R5 2.05744 0.00006 0.00000 0.00007 0.00007 2.05750 R6 4.31336 -0.00301 0.00000 0.06400 0.06395 4.37731 R7 2.94428 0.00025 0.00000 -0.00008 0.00010 2.94438 R8 2.07626 -0.00002 0.00000 0.00022 0.00022 2.07648 R9 2.07544 -0.00006 0.00000 0.00001 0.00001 2.07545 R10 2.86373 0.00035 0.00000 -0.00057 -0.00051 2.86323 R11 2.07630 -0.00002 0.00000 -0.00013 -0.00013 2.07617 R12 2.07537 -0.00006 0.00000 0.00010 0.00010 2.07547 R13 2.62113 0.00130 0.00000 -0.00528 -0.00533 2.61580 R14 2.05740 0.00007 0.00000 0.00035 0.00035 2.05774 R15 4.31305 -0.00304 0.00000 0.01824 0.01823 4.33128 R16 2.05525 0.00001 0.00000 -0.00034 -0.00034 2.05491 R17 2.62181 0.00201 0.00000 -0.00909 -0.00895 2.61287 R18 2.62548 0.00031 0.00000 -0.00215 -0.00206 2.62342 R19 2.04337 0.00012 0.00000 -0.00112 -0.00112 2.04224 R20 2.62559 0.00035 0.00000 0.00105 0.00113 2.62672 R21 2.04337 0.00013 0.00000 -0.00041 -0.00041 2.04296 R22 2.07327 0.00007 0.00000 -0.00047 -0.00047 2.07280 R23 2.07741 0.00000 0.00000 0.00351 0.00351 2.08092 R24 2.68978 0.00040 0.00000 0.00100 0.00079 2.69056 R25 2.68971 0.00038 0.00000 -0.00046 -0.00067 2.68904 A1 2.06681 -0.00010 0.00000 0.00261 0.00264 2.06945 A2 2.09606 0.00006 0.00000 0.00014 0.00012 2.09618 A3 2.09245 0.00005 0.00000 -0.00181 -0.00184 2.09061 A4 2.09834 -0.00009 0.00000 0.00658 0.00639 2.10473 A5 2.07606 -0.00007 0.00000 0.00207 0.00185 2.07791 A6 1.72338 -0.00006 0.00000 -0.01892 -0.01882 1.70456 A7 2.02242 0.00009 0.00000 0.00282 0.00282 2.02525 A8 1.64017 0.00016 0.00000 -0.00395 -0.00399 1.63618 A9 1.73748 0.00008 0.00000 -0.00275 -0.00274 1.73474 A10 1.96622 0.00010 0.00000 0.00254 0.00249 1.96871 A11 1.88676 0.00000 0.00000 -0.00072 -0.00070 1.88606 A12 1.92414 -0.00006 0.00000 -0.00017 -0.00017 1.92397 A13 1.90445 0.00005 0.00000 -0.00007 -0.00009 1.90436 A14 1.93789 -0.00010 0.00000 -0.00045 -0.00041 1.93748 A15 1.83920 0.00001 0.00000 -0.00140 -0.00141 1.83779 A16 1.96638 0.00009 0.00000 0.00214 0.00210 1.96847 A17 1.90437 0.00005 0.00000 0.00051 0.00050 1.90487 A18 1.93780 -0.00009 0.00000 -0.00072 -0.00068 1.93712 A19 1.88624 0.00000 0.00000 -0.00084 -0.00084 1.88540 A20 1.92442 -0.00006 0.00000 -0.00042 -0.00040 1.92403 A21 1.83941 0.00001 0.00000 -0.00087 -0.00087 1.83854 A22 2.09758 -0.00010 0.00000 0.00457 0.00448 2.10206 A23 2.02254 0.00009 0.00000 0.00120 0.00128 2.02381 A24 1.64131 0.00016 0.00000 0.00269 0.00266 1.64398 A25 2.07623 -0.00006 0.00000 0.00033 0.00022 2.07645 A26 1.72371 -0.00007 0.00000 -0.01050 -0.01043 1.71328 A27 1.73707 0.00008 0.00000 -0.00571 -0.00573 1.73133 A28 2.06655 -0.00010 0.00000 0.00078 0.00077 2.06732 A29 2.09245 0.00005 0.00000 -0.00131 -0.00131 2.09113 A30 2.09629 0.00006 0.00000 0.00058 0.00058 2.09687 A31 1.86824 0.00009 0.00000 -0.00542 -0.00543 1.86281 A32 1.83951 0.00002 0.00000 -0.02624 -0.02591 1.81360 A33 1.56418 -0.00006 0.00000 -0.01896 -0.01882 1.54537 A34 1.90377 -0.00015 0.00000 0.00433 0.00341 1.90718 A35 2.20435 -0.00006 0.00000 0.01558 0.01541 2.21976 A36 2.00655 0.00020 0.00000 0.01044 0.01004 2.01659 A37 1.86846 0.00010 0.00000 0.00456 0.00452 1.87297 A38 1.83920 0.00000 0.00000 -0.02698 -0.02661 1.81259 A39 1.56566 -0.00008 0.00000 -0.01553 -0.01555 1.55011 A40 1.90358 -0.00014 0.00000 0.00238 0.00170 1.90528 A41 2.20397 -0.00006 0.00000 0.01088 0.01095 2.21492 A42 2.00621 0.00020 0.00000 0.00904 0.00884 2.01505 A43 1.92282 0.00000 0.00000 -0.00261 -0.00264 1.92018 A44 1.91819 -0.00009 0.00000 -0.00288 -0.00231 1.91588 A45 1.91828 -0.00008 0.00000 -0.00143 -0.00086 1.91741 A46 1.91408 -0.00019 0.00000 0.00111 0.00162 1.91569 A47 1.91404 -0.00019 0.00000 0.00172 0.00223 1.91627 A48 1.87586 0.00056 0.00000 0.00426 0.00209 1.87795 A49 1.86615 -0.00012 0.00000 0.00345 0.00096 1.86712 A50 1.86621 -0.00014 0.00000 0.00352 0.00103 1.86724 D1 0.60578 0.00016 0.00000 -0.02205 -0.02208 0.58370 D2 -2.98798 0.00000 0.00000 0.00696 0.00701 -2.98097 D3 -1.13662 0.00004 0.00000 -0.00737 -0.00727 -1.14389 D4 -2.78742 0.00023 0.00000 -0.01817 -0.01823 -2.80565 D5 -0.09800 0.00007 0.00000 0.01084 0.01086 -0.08713 D6 1.75336 0.00011 0.00000 -0.00349 -0.00341 1.74995 D7 -0.00041 -0.00001 0.00000 0.00430 0.00430 0.00389 D8 2.88995 0.00008 0.00000 0.00461 0.00459 2.89454 D9 -2.89092 -0.00008 0.00000 0.00014 0.00017 -2.89076 D10 -0.00056 0.00000 0.00000 0.00045 0.00046 -0.00010 D11 -0.57161 -0.00021 0.00000 0.02039 0.02046 -0.55115 D12 1.53416 -0.00009 0.00000 0.02141 0.02143 1.55559 D13 -2.74705 -0.00011 0.00000 0.01924 0.01928 -2.72777 D14 3.00886 -0.00002 0.00000 -0.00754 -0.00752 3.00134 D15 -1.16855 0.00010 0.00000 -0.00653 -0.00654 -1.17509 D16 0.83343 0.00008 0.00000 -0.00869 -0.00870 0.82473 D17 1.21773 -0.00020 0.00000 -0.00293 -0.00288 1.21485 D18 -2.95968 -0.00008 0.00000 -0.00191 -0.00190 -2.96158 D19 -0.95770 -0.00010 0.00000 -0.00408 -0.00406 -0.96176 D20 0.98838 0.00011 0.00000 0.00474 0.00465 0.99303 D21 -1.03690 0.00023 0.00000 0.01476 0.01516 -1.02174 D22 -3.05884 0.00004 0.00000 0.01289 0.01287 -3.04597 D23 -1.13072 0.00018 0.00000 0.00219 0.00209 -1.12862 D24 3.12718 0.00030 0.00000 0.01220 0.01260 3.13978 D25 1.10524 0.00011 0.00000 0.01034 0.01032 1.11556 D26 3.10894 0.00004 0.00000 0.00063 0.00052 3.10946 D27 1.08365 0.00016 0.00000 0.01065 0.01103 1.09468 D28 -0.93829 -0.00003 0.00000 0.00878 0.00875 -0.92954 D29 -0.00328 0.00000 0.00000 -0.00333 -0.00331 -0.00658 D30 2.09172 0.00009 0.00000 -0.00267 -0.00268 2.08904 D31 -2.17159 0.00008 0.00000 -0.00383 -0.00383 -2.17542 D32 -2.09888 -0.00009 0.00000 -0.00400 -0.00397 -2.10284 D33 -0.00388 0.00000 0.00000 -0.00334 -0.00334 -0.00722 D34 2.01599 -0.00001 0.00000 -0.00450 -0.00449 2.01150 D35 2.16461 -0.00008 0.00000 -0.00200 -0.00197 2.16263 D36 -2.02358 0.00002 0.00000 -0.00134 -0.00134 -2.02493 D37 -0.00371 0.00000 0.00000 -0.00250 -0.00250 -0.00620 D38 0.57673 0.00019 0.00000 -0.01316 -0.01319 0.56354 D39 -3.00481 0.00001 0.00000 0.00143 0.00140 -3.00341 D40 -1.21354 0.00020 0.00000 -0.00340 -0.00346 -1.21701 D41 -1.52868 0.00008 0.00000 -0.01456 -0.01456 -1.54324 D42 1.17296 -0.00011 0.00000 0.00003 0.00003 1.17299 D43 2.96422 0.00008 0.00000 -0.00481 -0.00483 2.95939 D44 2.75240 0.00010 0.00000 -0.01284 -0.01284 2.73956 D45 -0.82914 -0.00009 0.00000 0.00175 0.00174 -0.82740 D46 0.96212 0.00010 0.00000 -0.00308 -0.00311 0.95901 D47 -0.60686 -0.00015 0.00000 0.01400 0.01401 -0.59286 D48 2.78653 -0.00023 0.00000 0.01397 0.01400 2.80053 D49 2.98802 0.00001 0.00000 -0.00129 -0.00131 2.98671 D50 0.09823 -0.00008 0.00000 -0.00132 -0.00132 0.09691 D51 1.13690 -0.00003 0.00000 0.01189 0.01184 1.14874 D52 -1.75289 -0.00011 0.00000 0.01186 0.01183 -1.74107 D53 1.13195 -0.00018 0.00000 -0.00216 -0.00209 1.12986 D54 -3.12621 -0.00029 0.00000 -0.01019 -0.01067 -3.13688 D55 -1.10422 -0.00011 0.00000 -0.00890 -0.00887 -1.11310 D56 -0.98669 -0.00010 0.00000 -0.00560 -0.00544 -0.99212 D57 1.03833 -0.00021 0.00000 -0.01364 -0.01401 1.02432 D58 3.06032 -0.00003 0.00000 -0.01234 -0.01222 3.04810 D59 -3.10740 -0.00004 0.00000 -0.00127 -0.00114 -3.10854 D60 -1.08238 -0.00015 0.00000 -0.00930 -0.00971 -1.09210 D61 0.93961 0.00003 0.00000 -0.00801 -0.00792 0.93169 D62 -0.00104 0.00000 0.00000 -0.00002 -0.00001 -0.00105 D63 -1.98284 0.00002 0.00000 0.02790 0.02783 -1.95501 D64 1.79004 -0.00005 0.00000 -0.01172 -0.01179 1.77825 D65 1.98110 -0.00001 0.00000 -0.03123 -0.03118 1.94992 D66 -0.00070 0.00001 0.00000 -0.00332 -0.00335 -0.00405 D67 -2.51101 -0.00006 0.00000 -0.04293 -0.04296 -2.55397 D68 -1.79016 0.00004 0.00000 0.02220 0.02236 -1.76780 D69 2.51123 0.00005 0.00000 0.05012 0.05019 2.56141 D70 0.00092 -0.00002 0.00000 0.01050 0.01058 0.01149 D71 1.92388 0.00009 0.00000 0.06050 0.06051 1.98439 D72 -0.07694 0.00005 0.00000 0.07806 0.07814 0.00120 D73 -2.66756 0.00010 0.00000 0.02895 0.02901 -2.63855 D74 -1.92277 -0.00012 0.00000 -0.06547 -0.06550 -1.98827 D75 0.07805 -0.00007 0.00000 -0.07277 -0.07284 0.00521 D76 2.66724 -0.00009 0.00000 -0.03704 -0.03705 2.63019 D77 -1.96334 -0.00022 0.00000 -0.12103 -0.12070 -2.08403 D78 2.20355 -0.00005 0.00000 -0.11667 -0.11698 2.08656 D79 0.12381 -0.00004 0.00000 -0.12184 -0.12181 0.00200 D80 1.96286 0.00022 0.00000 0.11813 0.11779 2.08065 D81 -2.20399 0.00005 0.00000 0.11509 0.11539 -2.08860 D82 -0.12423 0.00004 0.00000 0.11988 0.11982 -0.00441 Item Value Threshold Converged? Maximum Force 0.003042 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.209227 0.001800 NO RMS Displacement 0.026617 0.001200 NO Predicted change in Energy= 7.346841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830695 -0.707701 1.475046 2 6 0 1.113616 -1.368504 0.293328 3 6 0 2.086247 -0.777930 -0.706261 4 6 0 2.081168 0.780160 -0.705464 5 6 0 1.097683 1.363232 0.288759 6 6 0 0.824566 0.703164 1.474416 7 1 0 0.397533 -1.249405 2.312673 8 1 0 0.973655 -2.447131 0.244056 9 1 0 3.094139 -1.134546 -0.452492 10 1 0 3.084525 1.143539 -0.444151 11 1 0 0.953354 2.441433 0.239976 12 1 0 0.386795 1.242272 2.311185 13 1 0 1.882598 1.173426 -1.711524 14 1 0 1.884034 -1.171831 -1.711331 15 6 0 -0.755349 -0.690095 -0.895080 16 6 0 -0.749919 0.692555 -0.890179 17 6 0 -2.500355 0.002265 0.363630 18 1 0 -2.485155 -0.001135 1.460397 19 1 0 -3.540124 0.004613 0.001053 20 8 0 -1.820647 -1.146852 -0.131033 21 8 0 -1.816766 1.150348 -0.125744 22 1 0 -0.446011 -1.341607 -1.699923 23 1 0 -0.443495 1.343412 -1.697176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383171 0.000000 3 C 2.517825 1.514584 0.000000 4 C 2.920965 2.559395 1.558099 0.000000 5 C 2.401525 2.731786 2.559667 1.515154 0.000000 6 C 1.410878 2.402151 2.922470 2.517311 1.384220 7 H 1.087516 2.145859 3.491132 4.007856 3.378211 8 H 2.135741 1.088784 2.219728 3.541692 3.812642 9 H 3.003461 2.129191 1.098827 2.180873 3.282405 10 H 3.491440 3.276998 2.181125 1.098660 2.129075 11 H 3.384891 3.813680 3.541625 2.219380 1.088912 12 H 2.167619 3.378782 4.009280 3.490647 2.147138 13 H 3.846994 3.327487 2.204499 1.098292 2.157139 14 H 3.387911 2.156591 1.098278 2.204746 3.323440 15 C 2.851901 2.316373 2.849216 3.200536 3.008546 16 C 3.170701 3.020169 3.199998 2.838459 2.292015 17 C 3.582623 3.865842 4.773917 4.768483 3.847559 18 H 3.390326 4.022798 5.118157 5.113969 4.008860 19 H 4.667344 4.860882 5.724396 5.718353 4.841267 20 O 3.130807 2.973064 3.966208 4.389477 3.872130 21 O 3.608867 3.886821 4.391898 3.958157 2.951465 22 H 3.480264 2.531049 2.778025 3.446372 3.695131 23 H 3.986680 3.706912 3.446970 2.770320 2.513874 6 7 8 9 10 6 C 0.000000 7 H 2.167385 0.000000 8 H 3.385317 2.458788 0.000000 9 H 3.498730 3.864066 2.589307 0.000000 10 H 2.997039 4.532789 4.221648 2.278121 0.000000 11 H 2.135886 4.269343 4.888607 4.224938 2.587363 12 H 1.087411 2.491701 4.269557 4.540582 3.857378 13 H 3.389807 4.926427 4.214131 2.894776 1.746928 14 H 3.845395 4.290491 2.505737 1.746546 2.899632 15 C 3.170459 3.454220 2.715558 3.900253 4.279040 16 C 2.840850 3.917412 3.756970 4.278627 3.886552 17 C 3.574941 3.709878 4.252361 5.766867 5.757247 18 H 3.383857 3.254911 4.407465 6.006021 5.996575 19 H 4.659323 4.735112 5.142401 6.746616 6.736566 20 O 3.605160 3.301899 3.104760 4.925302 5.422605 21 O 3.120436 4.075269 4.567828 5.426278 4.911627 22 H 3.983953 4.101340 2.648903 3.759205 4.496398 23 H 3.475183 4.848600 4.488308 4.494928 3.749260 11 12 13 14 15 11 H 0.000000 12 H 2.459447 0.000000 13 H 2.505931 4.292360 0.000000 14 H 4.210635 4.924455 2.345257 0.000000 15 C 3.743592 3.913906 3.331374 2.804403 0.000000 16 C 2.690161 3.441371 2.799284 3.329855 1.382669 17 C 4.230004 3.696785 4.988803 4.990674 2.260256 18 H 4.390775 3.243146 5.524305 5.524509 3.002527 19 H 5.117276 4.721143 5.805597 5.808422 3.006766 20 O 4.550661 4.067572 4.647113 4.027732 1.388256 21 O 3.078022 3.286754 4.024988 4.647852 2.259583 22 H 4.475804 4.843447 3.427527 2.336249 1.080709 23 H 2.628573 4.094700 2.332341 3.426958 2.208113 16 17 18 19 20 16 C 0.000000 17 C 2.261098 0.000000 18 H 3.002908 1.096877 0.000000 19 H 3.008787 1.101175 1.800743 0.000000 20 O 2.259686 1.423785 2.070481 2.073625 0.000000 21 O 1.389999 1.422981 2.070869 2.073342 2.297210 22 H 2.210398 3.206957 3.992819 3.778778 2.094987 23 H 1.081090 3.205662 3.993301 3.776966 3.248194 21 22 23 21 O 0.000000 22 H 3.250669 0.000000 23 H 2.095840 2.685022 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 -0.804284 0.711795 1.470242 2 6 0 -1.103337 1.367253 0.289520 3 6 0 -2.086870 0.770493 -0.695623 4 6 0 -2.078143 -0.787567 -0.688748 5 6 0 -1.081083 -1.364436 0.295521 6 6 0 -0.794870 -0.699044 1.475098 7 1 0 -0.362067 1.257809 2.300304 8 1 0 -0.966514 2.445992 0.234269 9 1 0 -3.092377 1.125809 -0.430811 10 1 0 -3.077341 -1.152198 -0.413610 11 1 0 -0.934851 -2.442490 0.249207 12 1 0 -0.345529 -1.233824 2.308504 13 1 0 -1.891109 -1.184368 -1.695630 14 1 0 -1.898018 1.160862 -1.704663 15 6 0 0.752372 0.688405 -0.919237 16 6 0 0.750232 -0.694223 -0.908820 17 6 0 2.514418 0.005039 0.320506 18 1 0 2.512772 0.012757 1.417354 19 1 0 3.549627 0.003628 -0.054896 20 8 0 1.825965 1.150626 -0.170236 21 8 0 1.827514 -1.146538 -0.155845 22 1 0 0.431586 1.336008 -1.722753 23 1 0 0.435375 -1.348978 -1.709393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9320935 1.0014367 0.9335040 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 648.9016015101 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= 1.11D-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= 0.999995 0.002386 -0.001869 -0.001276 Ang= 0.38 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) = -500.490290115 A.U. after 13 cycles NFock= 13 Conv=0.58D-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 -0.000124639 0.000148833 0.000232873 2 6 -0.000664394 -0.000019270 -0.000556576 3 6 0.000128793 0.000020238 -0.000002848 4 6 0.000054211 -0.000017308 0.000061883 5 6 -0.000342115 0.000024413 -0.000170356 6 6 0.000036465 -0.000066150 0.000024912 7 1 0.000069040 -0.000004373 0.000009013 8 1 0.000150394 -0.000044828 0.000029033 9 1 -0.000016660 0.000005083 -0.000003995 10 1 0.000007439 -0.000009147 0.000006000 11 1 0.000075704 -0.000003081 -0.000003908 12 1 0.000068595 0.000007211 0.000011982 13 1 -0.000029419 -0.000011105 0.000002809 14 1 -0.000036621 0.000009210 -0.000001904 15 6 0.000424897 -0.000382082 -0.000065820 16 6 0.000193564 0.000543109 -0.000197716 17 6 -0.000009372 -0.000068618 -0.000063096 18 1 0.000126436 0.000016642 -0.000271443 19 1 0.000068898 -0.000003825 -0.000292780 20 8 -0.000265651 -0.000348008 0.000749859 21 8 -0.000104754 0.000254317 0.000544679 22 1 0.000147358 0.000018044 -0.000032594 23 1 0.000041833 -0.000069303 -0.000010007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000749859 RMS 0.000212374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510276 RMS 0.000101286 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 --- -0.03973 -0.00040 0.00044 0.00098 0.00374 Eigenvalues --- 0.01409 0.01418 0.01566 0.01581 0.02161 Eigenvalues --- 0.02372 0.02465 0.02496 0.02854 0.03015 Eigenvalues --- 0.03630 0.04065 0.04250 0.04576 0.04680 Eigenvalues --- 0.04791 0.05212 0.05543 0.05838 0.07105 Eigenvalues --- 0.07308 0.08340 0.08369 0.08520 0.08922 Eigenvalues --- 0.09924 0.10333 0.10511 0.11588 0.11757 Eigenvalues --- 0.11815 0.13099 0.14785 0.18385 0.18484 Eigenvalues --- 0.24465 0.25090 0.26662 0.27431 0.28704 Eigenvalues --- 0.32087 0.32223 0.32383 0.32753 0.33070 Eigenvalues --- 0.33260 0.33522 0.34741 0.35267 0.35377 Eigenvalues --- 0.35483 0.35663 0.36249 0.36282 0.37575 Eigenvalues --- 0.39194 0.41278 0.43985 Eigenvectors required to have negative eigenvalues: R15 R6 D67 D69 D76 1 -0.59745 -0.58974 0.14871 -0.14819 -0.13504 D73 R17 D47 D1 D48 1 0.13354 0.12460 -0.10932 0.10816 -0.10533 RFO step: Lambda0=7.240885974D-06 Lambda=-6.43321465D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.05260159 RMS(Int)= 0.00271953 Iteration 2 RMS(Cart)= 0.00330450 RMS(Int)= 0.00086496 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00086495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61381 0.00026 0.00000 0.00700 0.00686 2.62067 R2 2.66617 0.00000 0.00000 0.00201 0.00189 2.66806 R3 2.05511 -0.00002 0.00000 -0.00129 -0.00129 2.05381 R4 2.86215 0.00004 0.00000 0.00454 0.00483 2.86698 R5 2.05750 0.00002 0.00000 0.00136 0.00136 2.05887 R6 4.37731 -0.00051 0.00000 -0.19301 -0.19309 4.18422 R7 2.94438 -0.00001 0.00000 -0.00050 0.00019 2.94457 R8 2.07648 -0.00002 0.00000 -0.00141 -0.00141 2.07507 R9 2.07545 0.00001 0.00000 0.00054 0.00054 2.07598 R10 2.86323 0.00000 0.00000 -0.00501 -0.00477 2.85846 R11 2.07617 0.00001 0.00000 0.00146 0.00146 2.07763 R12 2.07547 0.00000 0.00000 -0.00016 -0.00016 2.07531 R13 2.61580 0.00007 0.00000 -0.01021 -0.01019 2.60561 R14 2.05774 -0.00001 0.00000 -0.00094 -0.00094 2.05681 R15 4.33128 -0.00023 0.00000 0.19239 0.19215 4.52343 R16 2.05491 -0.00001 0.00000 0.00045 0.00045 2.05536 R17 2.61287 0.00048 0.00000 -0.00185 -0.00195 2.61092 R18 2.62342 0.00041 0.00000 0.01411 0.01438 2.63780 R19 2.04224 0.00006 0.00000 0.00354 0.00354 2.04578 R20 2.62672 0.00019 0.00000 -0.01308 -0.01304 2.61368 R21 2.04296 -0.00002 0.00000 -0.00251 -0.00251 2.04045 R22 2.07280 -0.00027 0.00000 -0.00252 -0.00252 2.07028 R23 2.08092 0.00003 0.00000 0.00514 0.00514 2.08605 R24 2.69056 -0.00007 0.00000 -0.00761 -0.00789 2.68267 R25 2.68904 0.00002 0.00000 0.00500 0.00453 2.69357 A1 2.06945 -0.00003 0.00000 -0.00819 -0.00783 2.06163 A2 2.09618 0.00001 0.00000 0.00292 0.00270 2.09887 A3 2.09061 0.00003 0.00000 0.00222 0.00201 2.09262 A4 2.10473 -0.00005 0.00000 -0.00554 -0.00670 2.09803 A5 2.07791 0.00003 0.00000 -0.00663 -0.00694 2.07097 A6 1.70456 0.00006 0.00000 0.02386 0.02421 1.72877 A7 2.02525 -0.00001 0.00000 -0.00711 -0.00699 2.01826 A8 1.63618 -0.00001 0.00000 0.03359 0.03353 1.66971 A9 1.73474 0.00003 0.00000 -0.01083 -0.01084 1.72390 A10 1.96871 0.00001 0.00000 -0.00068 -0.00052 1.96818 A11 1.88606 0.00001 0.00000 -0.00069 -0.00078 1.88528 A12 1.92397 -0.00002 0.00000 -0.00195 -0.00197 1.92201 A13 1.90436 -0.00002 0.00000 0.00317 0.00306 1.90742 A14 1.93748 0.00001 0.00000 -0.00182 -0.00181 1.93567 A15 1.83779 0.00001 0.00000 0.00228 0.00231 1.84009 A16 1.96847 0.00005 0.00000 0.00183 0.00192 1.97039 A17 1.90487 -0.00002 0.00000 -0.00135 -0.00148 1.90338 A18 1.93712 -0.00002 0.00000 0.00052 0.00059 1.93771 A19 1.88540 -0.00001 0.00000 0.00216 0.00217 1.88757 A20 1.92403 -0.00002 0.00000 -0.00064 -0.00071 1.92331 A21 1.83854 0.00002 0.00000 -0.00280 -0.00279 1.83575 A22 2.10206 -0.00003 0.00000 0.01250 0.01100 2.11307 A23 2.02381 0.00000 0.00000 0.00637 0.00640 2.03022 A24 1.64398 -0.00005 0.00000 -0.02626 -0.02643 1.61755 A25 2.07645 0.00002 0.00000 0.00623 0.00564 2.08209 A26 1.71328 0.00005 0.00000 -0.04595 -0.04533 1.66794 A27 1.73133 0.00003 0.00000 0.01439 0.01441 1.74575 A28 2.06732 0.00003 0.00000 0.00893 0.00941 2.07674 A29 2.09113 -0.00001 0.00000 -0.00240 -0.00275 2.08838 A30 2.09687 -0.00001 0.00000 -0.00184 -0.00218 2.09469 A31 1.86281 0.00005 0.00000 0.04336 0.04309 1.90591 A32 1.81360 -0.00003 0.00000 -0.02666 -0.02550 1.78810 A33 1.54537 -0.00007 0.00000 0.01048 0.01066 1.55602 A34 1.90718 0.00000 0.00000 -0.00741 -0.00830 1.89888 A35 2.21976 -0.00002 0.00000 -0.01509 -0.01544 2.20432 A36 2.01659 0.00005 0.00000 0.00504 0.00546 2.02205 A37 1.87297 -0.00007 0.00000 -0.04215 -0.04224 1.83073 A38 1.81259 0.00002 0.00000 -0.02162 -0.02098 1.79161 A39 1.55011 0.00002 0.00000 -0.01782 -0.01710 1.53300 A40 1.90528 -0.00001 0.00000 0.00809 0.00553 1.91081 A41 2.21492 -0.00001 0.00000 0.02335 0.02215 2.23707 A42 2.01505 0.00004 0.00000 0.01608 0.01567 2.03072 A43 1.92018 0.00022 0.00000 0.00005 -0.00004 1.92014 A44 1.91588 -0.00017 0.00000 0.00313 0.00431 1.92019 A45 1.91741 -0.00020 0.00000 -0.00960 -0.00827 1.90914 A46 1.91569 -0.00015 0.00000 0.00500 0.00613 1.92183 A47 1.91627 -0.00014 0.00000 0.00011 0.00111 1.91738 A48 1.87795 0.00044 0.00000 0.00134 -0.00334 1.87461 A49 1.86712 -0.00026 0.00000 -0.00029 -0.00553 1.86159 A50 1.86724 -0.00018 0.00000 -0.00094 -0.00674 1.86050 D1 0.58370 0.00001 0.00000 0.02776 0.02766 0.61136 D2 -2.98097 -0.00008 0.00000 -0.02544 -0.02543 -3.00640 D3 -1.14389 0.00000 0.00000 -0.02554 -0.02554 -1.16943 D4 -2.80565 0.00005 0.00000 0.01432 0.01426 -2.79139 D5 -0.08713 -0.00003 0.00000 -0.03887 -0.03884 -0.12597 D6 1.74995 0.00004 0.00000 -0.03897 -0.03895 1.71100 D7 0.00389 0.00001 0.00000 -0.03630 -0.03629 -0.03241 D8 2.89454 0.00003 0.00000 -0.01583 -0.01583 2.87871 D9 -2.89076 -0.00004 0.00000 -0.02301 -0.02304 -2.91380 D10 -0.00010 -0.00001 0.00000 -0.00255 -0.00258 -0.00268 D11 -0.55115 -0.00001 0.00000 -0.02877 -0.02868 -0.57984 D12 1.55559 -0.00003 0.00000 -0.02569 -0.02571 1.52989 D13 -2.72777 -0.00002 0.00000 -0.02439 -0.02443 -2.75220 D14 3.00134 0.00006 0.00000 0.02280 0.02287 3.02422 D15 -1.17509 0.00004 0.00000 0.02588 0.02585 -1.14924 D16 0.82473 0.00005 0.00000 0.02718 0.02713 0.85186 D17 1.21485 0.00003 0.00000 0.01895 0.01920 1.23405 D18 -2.96158 0.00002 0.00000 0.02203 0.02217 -2.93941 D19 -0.96176 0.00003 0.00000 0.02334 0.02345 -0.93831 D20 0.99303 -0.00002 0.00000 0.01000 0.00975 1.00279 D21 -1.02174 -0.00003 0.00000 0.01226 0.01332 -1.00842 D22 -3.04597 -0.00006 0.00000 0.00675 0.00738 -3.03859 D23 -1.12862 0.00003 0.00000 0.00520 0.00461 -1.12401 D24 3.13978 0.00002 0.00000 0.00746 0.00818 -3.13522 D25 1.11556 -0.00001 0.00000 0.00195 0.00224 1.11780 D26 3.10946 0.00004 0.00000 0.00684 0.00625 3.11571 D27 1.09468 0.00003 0.00000 0.00910 0.00982 1.10450 D28 -0.92954 0.00000 0.00000 0.00358 0.00387 -0.92567 D29 -0.00658 0.00001 0.00000 0.03473 0.03465 0.02807 D30 2.08904 0.00001 0.00000 0.03771 0.03762 2.12666 D31 -2.17542 0.00001 0.00000 0.03380 0.03369 -2.14173 D32 -2.10284 0.00000 0.00000 0.03387 0.03387 -2.06898 D33 -0.00722 0.00001 0.00000 0.03684 0.03683 0.02961 D34 2.01150 0.00001 0.00000 0.03293 0.03291 2.04441 D35 2.16263 -0.00001 0.00000 0.03026 0.03029 2.19292 D36 -2.02493 0.00000 0.00000 0.03323 0.03325 -1.99168 D37 -0.00620 0.00000 0.00000 0.02932 0.02933 0.02312 D38 0.56354 0.00002 0.00000 -0.04374 -0.04391 0.51963 D39 -3.00341 -0.00002 0.00000 0.02017 0.02012 -2.98329 D40 -1.21701 -0.00001 0.00000 0.02403 0.02382 -1.19319 D41 -1.54324 0.00002 0.00000 -0.04467 -0.04475 -1.58799 D42 1.17299 -0.00002 0.00000 0.01924 0.01928 1.19227 D43 2.95939 0.00000 0.00000 0.02310 0.02298 2.98237 D44 2.73956 0.00002 0.00000 -0.04219 -0.04226 2.69730 D45 -0.82740 -0.00002 0.00000 0.02171 0.02177 -0.80563 D46 0.95901 -0.00001 0.00000 0.02558 0.02547 0.98448 D47 -0.59286 -0.00002 0.00000 0.04375 0.04396 -0.54890 D48 2.80053 -0.00004 0.00000 0.02330 0.02349 2.82402 D49 2.98671 0.00003 0.00000 -0.02214 -0.02218 2.96453 D50 0.09691 0.00000 0.00000 -0.04260 -0.04264 0.05426 D51 1.14874 -0.00005 0.00000 -0.01284 -0.01306 1.13568 D52 -1.74107 -0.00007 0.00000 -0.03329 -0.03353 -1.77459 D53 1.12986 -0.00001 0.00000 0.00066 0.00108 1.13094 D54 -3.13688 -0.00004 0.00000 -0.01802 -0.01840 3.12790 D55 -1.11310 0.00001 0.00000 -0.00819 -0.00825 -1.12134 D56 -0.99212 0.00002 0.00000 0.00146 0.00113 -0.99099 D57 1.02432 -0.00001 0.00000 -0.01722 -0.01834 1.00597 D58 3.04810 0.00004 0.00000 -0.00740 -0.00819 3.03991 D59 -3.10854 -0.00002 0.00000 0.00381 0.00403 -3.10451 D60 -1.09210 -0.00005 0.00000 -0.01487 -0.01545 -1.10755 D61 0.93169 0.00000 0.00000 -0.00504 -0.00530 0.92639 D62 -0.00105 -0.00001 0.00000 -0.00208 -0.00212 -0.00317 D63 -1.95501 0.00000 0.00000 0.04025 0.03999 -1.91502 D64 1.77825 -0.00005 0.00000 -0.04992 -0.05058 1.72767 D65 1.94992 -0.00002 0.00000 -0.01481 -0.01435 1.93557 D66 -0.00405 -0.00001 0.00000 0.02753 0.02777 0.02372 D67 -2.55397 -0.00006 0.00000 -0.06264 -0.06281 -2.61678 D68 -1.76780 0.00006 0.00000 -0.04531 -0.04480 -1.81260 D69 2.56141 0.00007 0.00000 -0.00298 -0.00269 2.55873 D70 0.01149 0.00002 0.00000 -0.09314 -0.09326 -0.08177 D71 1.98439 0.00014 0.00000 0.12224 0.12201 2.10640 D72 0.00120 0.00010 0.00000 0.08898 0.08889 0.09009 D73 -2.63855 0.00005 0.00000 0.12234 0.12286 -2.51568 D74 -1.98827 -0.00001 0.00000 -0.07728 -0.07663 -2.06490 D75 0.00521 -0.00008 0.00000 -0.13258 -0.13230 -0.12710 D76 2.63019 -0.00006 0.00000 -0.05074 -0.05073 2.57946 D77 -2.08403 -0.00007 0.00000 -0.15999 -0.15911 -2.24314 D78 2.08656 -0.00014 0.00000 -0.16522 -0.16577 1.92079 D79 0.00200 -0.00015 0.00000 -0.16898 -0.16860 -0.16660 D80 2.08065 0.00008 0.00000 0.18445 0.18380 2.26445 D81 -2.08860 0.00014 0.00000 0.17845 0.17920 -1.90940 D82 -0.00441 0.00014 0.00000 0.18533 0.18524 0.18083 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.326749 0.001800 NO RMS Displacement 0.052773 0.001200 NO Predicted change in Energy=-3.255838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833603 -0.692736 1.468366 2 6 0 1.074281 -1.342024 0.266820 3 6 0 2.068818 -0.768434 -0.724949 4 6 0 2.104315 0.789297 -0.710925 5 6 0 1.168632 1.390044 0.314576 6 6 0 0.864494 0.718755 1.479925 7 1 0 0.394926 -1.231871 2.303890 8 1 0 0.927601 -2.420467 0.217139 9 1 0 3.064183 -1.156211 -0.470677 10 1 0 3.125975 1.122993 -0.479391 11 1 0 1.033027 2.469084 0.270628 12 1 0 0.445832 1.259291 2.325810 13 1 0 1.887351 1.197300 -1.707179 14 1 0 1.856897 -1.146638 -1.734350 15 6 0 -0.732965 -0.704007 -0.841982 16 6 0 -0.779264 0.676343 -0.879619 17 6 0 -2.530910 -0.029935 0.346730 18 1 0 -2.658063 -0.003057 1.434539 19 1 0 -3.517150 -0.057443 -0.148399 20 8 0 -1.766090 -1.166595 -0.025216 21 8 0 -1.809950 1.125433 -0.074031 22 1 0 -0.445255 -1.358005 -1.655305 23 1 0 -0.477501 1.332563 -1.682240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386800 0.000000 3 C 2.518356 1.517140 0.000000 4 C 2.925824 2.561149 1.558199 0.000000 5 C 2.404465 2.734114 2.559292 1.512630 0.000000 6 C 1.411877 2.400509 2.919520 2.518324 1.378828 7 H 1.086832 2.150189 3.491497 4.012012 3.380892 8 H 2.135289 1.089506 2.217909 3.542393 3.819370 9 H 2.991687 2.130291 1.098079 2.182675 3.270038 10 H 3.513631 3.292809 2.180682 1.099432 2.129059 11 H 3.386953 3.811333 3.541971 2.220988 1.088415 12 H 2.167023 3.376570 4.006605 3.491879 2.141168 13 H 3.842748 3.317517 2.204953 1.098208 2.154344 14 H 3.392720 2.157625 1.098562 2.203737 3.332650 15 C 2.791410 2.214191 2.804966 3.208938 3.055937 16 C 3.160499 2.970480 3.197323 2.890716 2.393694 17 C 3.607952 3.837364 4.780311 4.824425 3.962826 18 H 3.559288 4.133617 5.252866 5.283094 4.223582 19 H 4.684717 4.785790 5.660473 5.712641 4.926065 20 O 3.035413 2.860728 3.918504 4.390415 3.906975 21 O 3.559930 3.810946 4.365234 3.979961 3.015458 22 H 3.440259 2.450266 2.744762 3.464544 3.746577 23 H 3.968268 3.655171 3.437199 2.811470 2.588501 6 7 8 9 10 6 C 0.000000 7 H 2.168953 0.000000 8 H 3.384277 2.459885 0.000000 9 H 3.486973 3.850829 2.576125 0.000000 10 H 3.019375 4.555290 4.227779 2.280058 0.000000 11 H 2.134116 4.270643 4.890980 4.221125 2.599023 12 H 1.087648 2.491779 4.268398 4.528880 3.882126 13 H 3.381253 4.921065 4.208605 2.907385 1.745615 14 H 3.846572 4.295580 2.508892 1.747713 2.887335 15 C 3.157116 3.383385 2.612556 3.841964 4.284952 16 C 2.875968 3.892908 3.702229 4.277566 3.951021 17 C 3.656971 3.719629 4.206273 5.765563 5.831987 18 H 3.596037 3.403895 4.492541 6.140335 6.195661 19 H 4.738431 4.764173 5.047109 6.680202 6.755301 20 O 3.569309 3.177890 2.981090 4.850781 5.420405 21 O 3.119747 4.009099 4.489140 5.396333 4.952543 22 H 3.982216 4.049326 2.553351 3.709477 4.504643 23 H 3.489556 4.819408 4.434771 4.495043 3.804709 11 12 13 14 15 11 H 0.000000 12 H 2.456047 0.000000 13 H 2.501804 4.283319 0.000000 14 H 4.215701 4.925900 2.344293 0.000000 15 C 3.798043 3.908837 3.351058 2.774819 0.000000 16 C 2.796674 3.480728 2.840262 3.317101 1.381638 17 C 4.353451 3.799980 5.024508 4.983047 2.258322 18 H 4.592419 3.467282 5.654382 5.633338 3.062660 19 H 5.221401 4.853938 5.763055 5.708061 2.941223 20 O 4.597906 4.037926 4.665258 4.005941 1.395866 21 O 3.163338 3.296317 4.042570 4.622199 2.257542 22 H 4.532234 4.847014 3.460249 2.313185 1.082582 23 H 2.717916 4.113682 2.368849 3.405667 2.217862 16 17 18 19 20 16 C 0.000000 17 C 2.251894 0.000000 18 H 3.057254 1.095545 0.000000 19 H 2.927310 1.103893 1.801855 0.000000 20 O 2.258373 1.419609 2.068895 2.076441 0.000000 21 O 1.383101 1.425377 2.066052 2.078282 2.292968 22 H 2.202685 3.181489 4.034792 3.660433 2.106758 23 H 1.079762 3.192117 4.031507 3.677533 3.263737 21 22 23 21 O 0.000000 22 H 3.245040 0.000000 23 H 2.098728 2.690896 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 -0.764318 0.669936 1.479555 2 6 0 -1.020021 1.356476 0.302060 3 6 0 -2.051336 0.831570 -0.679050 4 6 0 -2.121310 -0.724835 -0.705308 5 6 0 -1.174253 -1.373195 0.279964 6 6 0 -0.826480 -0.740350 1.454583 7 1 0 -0.293185 1.176686 2.317674 8 1 0 -0.850527 2.432430 0.277205 9 1 0 -3.031193 1.233855 -0.389525 10 1 0 -3.144148 -1.042407 -0.456909 11 1 0 -1.063945 -2.453345 0.204098 12 1 0 -0.399245 -1.312470 2.275027 13 1 0 -1.938205 -1.110422 -1.717166 14 1 0 -1.856008 1.232182 -1.683140 15 6 0 0.744558 0.709539 -0.868571 16 6 0 0.759026 -0.669972 -0.943835 17 6 0 2.555792 -0.035217 0.256057 18 1 0 2.709146 -0.094188 1.339212 19 1 0 3.529868 -0.015769 -0.262957 20 8 0 1.807633 1.127394 -0.066255 21 8 0 1.798995 -1.162895 -0.176724 22 1 0 0.451545 1.391333 -1.656787 23 1 0 0.422925 -1.297596 -1.755630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9465467 1.0018865 0.9314012 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 649.3601054274 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= 1.10D-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= 0.999804 -0.016799 -0.001832 0.010355 Ang= -2.27 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) = -500.490210338 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 0.001023821 0.000047456 -0.000429547 2 6 0.001303992 0.000120423 0.001272316 3 6 -0.000311711 0.000074839 0.000347962 4 6 0.000340671 -0.000156517 -0.000338208 5 6 -0.001339331 0.000030206 -0.001751963 6 6 -0.000486527 -0.000733764 0.001333770 7 1 -0.000050816 0.000013910 -0.000029935 8 1 -0.000107909 0.000202522 -0.000078727 9 1 0.000103596 0.000056865 0.000096343 10 1 -0.000116359 -0.000017699 -0.000032873 11 1 0.000507482 0.000220073 0.000161834 12 1 -0.000041989 -0.000010454 -0.000046001 13 1 -0.000044060 -0.000030340 -0.000031375 14 1 0.000044462 0.000034152 0.000010315 15 6 -0.000163255 -0.001990457 -0.000975663 16 6 0.001299338 0.000095220 -0.000099785 17 6 0.000056060 0.000693688 -0.000271110 18 1 0.000479883 -0.000271688 -0.000407822 19 1 0.000536730 0.000158455 -0.000488212 20 8 -0.000552762 0.000152597 0.000099933 21 8 -0.002100104 0.000820340 0.001983519 22 1 -0.000752709 0.000332708 -0.000152739 23 1 0.000371496 0.000157468 -0.000172033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100104 RMS 0.000674448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001992015 RMS 0.000350125 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 --- -0.03972 -0.00106 0.00072 0.00299 0.00403 Eigenvalues --- 0.01409 0.01419 0.01570 0.01581 0.02164 Eigenvalues --- 0.02372 0.02466 0.02492 0.02877 0.03016 Eigenvalues --- 0.03629 0.04065 0.04249 0.04565 0.04676 Eigenvalues --- 0.04785 0.05210 0.05536 0.05857 0.07103 Eigenvalues --- 0.07308 0.08336 0.08365 0.08520 0.08913 Eigenvalues --- 0.09898 0.10332 0.10484 0.11585 0.11757 Eigenvalues --- 0.11812 0.13071 0.14757 0.18356 0.18468 Eigenvalues --- 0.24443 0.25084 0.26372 0.27406 0.28513 Eigenvalues --- 0.32087 0.32222 0.32355 0.32690 0.32779 Eigenvalues --- 0.33217 0.33521 0.34737 0.35259 0.35373 Eigenvalues --- 0.35483 0.35662 0.36244 0.36275 0.37573 Eigenvalues --- 0.39161 0.41140 0.43948 Eigenvectors required to have negative eigenvalues: R15 R6 D67 D69 D73 1 -0.59770 -0.58930 0.15103 -0.14774 0.13406 D76 R17 D47 D1 D48 1 -0.13237 0.12402 -0.11025 0.10770 -0.10611 RFO step: Lambda0=2.427518721D-09 Lambda=-1.57307738D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.06300611 RMS(Int)= 0.00423840 Iteration 2 RMS(Cart)= 0.00531933 RMS(Int)= 0.00119852 Iteration 3 RMS(Cart)= 0.00002685 RMS(Int)= 0.00119836 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00119836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62067 -0.00040 0.00000 -0.01060 -0.01071 2.60997 R2 2.66806 -0.00029 0.00000 0.00027 -0.00010 2.66796 R3 2.05381 -0.00001 0.00000 0.00043 0.00043 2.05424 R4 2.86698 -0.00026 0.00000 -0.00545 -0.00507 2.86191 R5 2.05887 -0.00018 0.00000 -0.00126 -0.00126 2.05761 R6 4.18422 0.00161 0.00000 0.19787 0.19766 4.38187 R7 2.94457 -0.00022 0.00000 -0.00101 0.00003 2.94460 R8 2.07507 0.00010 0.00000 0.00173 0.00173 2.07680 R9 2.07598 -0.00003 0.00000 -0.00057 -0.00057 2.07541 R10 2.85846 0.00020 0.00000 0.00522 0.00565 2.86410 R11 2.07763 -0.00012 0.00000 -0.00169 -0.00169 2.07594 R12 2.07531 0.00003 0.00000 0.00088 0.00088 2.07619 R13 2.60561 0.00113 0.00000 0.00919 0.00895 2.61456 R14 2.05681 0.00015 0.00000 0.00171 0.00171 2.05852 R15 4.52343 -0.00076 0.00000 -0.18799 -0.18818 4.33525 R16 2.05536 -0.00002 0.00000 -0.00144 -0.00144 2.05392 R17 2.61092 0.00111 0.00000 0.00248 0.00216 2.61307 R18 2.63780 -0.00011 0.00000 -0.01094 -0.01087 2.62693 R19 2.04578 -0.00029 0.00000 -0.00222 -0.00222 2.04356 R20 2.61368 0.00199 0.00000 0.01742 0.01758 2.63126 R21 2.04045 0.00033 0.00000 0.00420 0.00420 2.04466 R22 2.07028 -0.00047 0.00000 -0.00397 -0.00397 2.06631 R23 2.08605 -0.00026 0.00000 0.00492 0.00492 2.09097 R24 2.68267 0.00003 0.00000 0.00363 0.00321 2.68588 R25 2.69357 -0.00082 0.00000 -0.00976 -0.00991 2.68367 A1 2.06163 0.00027 0.00000 0.00773 0.00828 2.06991 A2 2.09887 -0.00013 0.00000 -0.00136 -0.00168 2.09719 A3 2.09262 -0.00016 0.00000 -0.00285 -0.00320 2.08942 A4 2.09803 0.00001 0.00000 0.01066 0.00950 2.10752 A5 2.07097 -0.00006 0.00000 0.00556 0.00506 2.07603 A6 1.72877 0.00027 0.00000 -0.04092 -0.04028 1.68849 A7 2.01826 0.00003 0.00000 0.00580 0.00612 2.02438 A8 1.66971 -0.00019 0.00000 -0.02255 -0.02297 1.64675 A9 1.72390 -0.00005 0.00000 0.01695 0.01702 1.74091 A10 1.96818 0.00022 0.00000 0.00193 0.00208 1.97026 A11 1.88528 -0.00010 0.00000 -0.00081 -0.00081 1.88447 A12 1.92201 0.00001 0.00000 0.00170 0.00160 1.92361 A13 1.90742 -0.00008 0.00000 -0.00161 -0.00177 1.90564 A14 1.93567 -0.00012 0.00000 0.00003 0.00010 1.93578 A15 1.84009 0.00006 0.00000 -0.00155 -0.00152 1.83857 A16 1.97039 -0.00013 0.00000 -0.00218 -0.00200 1.96839 A17 1.90338 -0.00008 0.00000 0.00340 0.00327 1.90665 A18 1.93771 0.00014 0.00000 -0.00061 -0.00060 1.93712 A19 1.88757 0.00007 0.00000 0.00183 0.00174 1.88931 A20 1.92331 0.00001 0.00000 -0.00328 -0.00331 1.92000 A21 1.83575 -0.00001 0.00000 0.00127 0.00130 1.83706 A22 2.11307 -0.00015 0.00000 -0.00074 -0.00170 2.11137 A23 2.03022 -0.00003 0.00000 -0.00797 -0.00769 2.02253 A24 1.61755 0.00004 0.00000 0.02758 0.02720 1.64475 A25 2.08209 0.00009 0.00000 -0.00700 -0.00744 2.07465 A26 1.66794 0.00027 0.00000 0.02302 0.02339 1.69133 A27 1.74575 -0.00007 0.00000 -0.00728 -0.00719 1.73856 A28 2.07674 -0.00029 0.00000 -0.00804 -0.00760 2.06913 A29 2.08838 0.00019 0.00000 0.00356 0.00329 2.09168 A30 2.09469 0.00012 0.00000 0.00218 0.00194 2.09663 A31 1.90591 -0.00072 0.00000 -0.04529 -0.04531 1.86059 A32 1.78810 0.00068 0.00000 -0.01414 -0.01327 1.77483 A33 1.55602 0.00057 0.00000 -0.00027 0.00013 1.55616 A34 1.89888 -0.00027 0.00000 0.00120 -0.00165 1.89723 A35 2.20432 0.00001 0.00000 0.01843 0.01800 2.22231 A36 2.02205 0.00000 0.00000 0.01664 0.01731 2.03936 A37 1.83073 0.00039 0.00000 0.04509 0.04490 1.87564 A38 1.79161 0.00008 0.00000 -0.02336 -0.02171 1.76990 A39 1.53300 -0.00043 0.00000 -0.00119 -0.00103 1.53198 A40 1.91081 0.00000 0.00000 -0.00863 -0.01020 1.90061 A41 2.23707 -0.00003 0.00000 -0.01322 -0.01321 2.22387 A42 2.03072 0.00002 0.00000 0.01044 0.01126 2.04198 A43 1.92014 0.00056 0.00000 0.00450 0.00437 1.92451 A44 1.92019 -0.00064 0.00000 -0.01057 -0.00864 1.91155 A45 1.90914 -0.00019 0.00000 0.00421 0.00573 1.91488 A46 1.92183 -0.00025 0.00000 0.00193 0.00327 1.92509 A47 1.91738 -0.00053 0.00000 0.00570 0.00738 1.92477 A48 1.87461 0.00105 0.00000 -0.00597 -0.01256 1.86205 A49 1.86159 0.00002 0.00000 -0.01318 -0.02138 1.84021 A50 1.86050 -0.00083 0.00000 -0.01644 -0.02406 1.83644 D1 0.61136 0.00012 0.00000 -0.03479 -0.03492 0.57644 D2 -3.00640 0.00008 0.00000 0.01796 0.01807 -2.98833 D3 -1.16943 0.00018 0.00000 0.01478 0.01514 -1.15429 D4 -2.79139 0.00002 0.00000 -0.02021 -0.02042 -2.81181 D5 -0.12597 -0.00002 0.00000 0.03253 0.03257 -0.09340 D6 1.71100 0.00007 0.00000 0.02935 0.02964 1.74064 D7 -0.03241 -0.00007 0.00000 0.03427 0.03425 0.00184 D8 2.87871 0.00001 0.00000 0.02337 0.02329 2.90200 D9 -2.91380 0.00003 0.00000 0.01953 0.01959 -2.89422 D10 -0.00268 0.00011 0.00000 0.00863 0.00862 0.00594 D11 -0.57984 -0.00011 0.00000 0.02217 0.02235 -0.55749 D12 1.52989 -0.00014 0.00000 0.02082 0.02088 1.55076 D13 -2.75220 -0.00013 0.00000 0.01942 0.01946 -2.73274 D14 3.02422 -0.00005 0.00000 -0.02893 -0.02883 2.99538 D15 -1.14924 -0.00008 0.00000 -0.03029 -0.03031 -1.17955 D16 0.85186 -0.00007 0.00000 -0.03168 -0.03172 0.82013 D17 1.23405 0.00009 0.00000 -0.03769 -0.03741 1.19664 D18 -2.93941 0.00006 0.00000 -0.03905 -0.03889 -2.97830 D19 -0.93831 0.00008 0.00000 -0.04044 -0.04030 -0.97861 D20 1.00279 -0.00009 0.00000 -0.00929 -0.00890 0.99389 D21 -1.00842 0.00018 0.00000 0.01475 0.01628 -0.99214 D22 -3.03859 -0.00002 0.00000 -0.00099 -0.00031 -3.03890 D23 -1.12401 -0.00011 0.00000 -0.00588 -0.00605 -1.13006 D24 -3.13522 0.00016 0.00000 0.01816 0.01912 -3.11610 D25 1.11780 -0.00004 0.00000 0.00243 0.00254 1.12033 D26 3.11571 -0.00009 0.00000 -0.01002 -0.01021 3.10550 D27 1.10450 0.00018 0.00000 0.01402 0.01496 1.11946 D28 -0.92567 -0.00002 0.00000 -0.00172 -0.00162 -0.92729 D29 0.02807 -0.00004 0.00000 -0.00962 -0.00954 0.01853 D30 2.12666 -0.00009 0.00000 -0.00637 -0.00638 2.12027 D31 -2.14173 -0.00006 0.00000 -0.00317 -0.00321 -2.14494 D32 -2.06898 0.00000 0.00000 -0.00874 -0.00864 -2.07761 D33 0.02961 -0.00005 0.00000 -0.00549 -0.00548 0.02413 D34 2.04441 -0.00003 0.00000 -0.00229 -0.00231 2.04210 D35 2.19292 0.00004 0.00000 -0.00593 -0.00580 2.18712 D36 -1.99168 0.00000 0.00000 -0.00268 -0.00264 -1.99432 D37 0.02312 0.00002 0.00000 0.00053 0.00053 0.02365 D38 0.51963 0.00001 0.00000 0.00850 0.00841 0.52805 D39 -2.98329 -0.00025 0.00000 -0.04023 -0.04033 -3.02362 D40 -1.19319 -0.00031 0.00000 -0.03543 -0.03572 -1.22891 D41 -1.58799 0.00014 0.00000 0.00435 0.00438 -1.58361 D42 1.19227 -0.00012 0.00000 -0.04438 -0.04436 1.14791 D43 2.98237 -0.00019 0.00000 -0.03958 -0.03975 2.94262 D44 2.69730 0.00011 0.00000 0.00356 0.00362 2.70092 D45 -0.80563 -0.00016 0.00000 -0.04517 -0.04512 -0.85074 D46 0.98448 -0.00022 0.00000 -0.04037 -0.04051 0.94396 D47 -0.54890 0.00002 0.00000 -0.02038 -0.02036 -0.56926 D48 2.82402 -0.00008 0.00000 -0.00962 -0.00955 2.81447 D49 2.96453 0.00032 0.00000 0.02990 0.02980 2.99433 D50 0.05426 0.00022 0.00000 0.04067 0.04062 0.09488 D51 1.13568 0.00021 0.00000 0.02624 0.02604 1.16171 D52 -1.77459 0.00011 0.00000 0.03701 0.03685 -1.73774 D53 1.13094 -0.00009 0.00000 -0.00907 -0.00869 1.12225 D54 3.12790 0.00008 0.00000 -0.01119 -0.01257 3.11533 D55 -1.12134 0.00001 0.00000 -0.00237 -0.00266 -1.12401 D56 -0.99099 0.00003 0.00000 -0.01491 -0.01472 -1.00571 D57 1.00597 0.00020 0.00000 -0.01703 -0.01860 0.98737 D58 3.03991 0.00012 0.00000 -0.00821 -0.00870 3.03122 D59 -3.10451 -0.00012 0.00000 -0.01214 -0.01158 -3.11609 D60 -1.10755 0.00005 0.00000 -0.01426 -0.01545 -1.12300 D61 0.92639 -0.00002 0.00000 -0.00544 -0.00555 0.92084 D62 -0.00317 0.00013 0.00000 0.00975 0.00973 0.00657 D63 -1.91502 -0.00013 0.00000 0.01864 0.01780 -1.89722 D64 1.72767 -0.00012 0.00000 0.04077 0.04034 1.76801 D65 1.93557 0.00043 0.00000 -0.02880 -0.02806 1.90750 D66 0.02372 0.00016 0.00000 -0.01991 -0.02000 0.00371 D67 -2.61678 0.00017 0.00000 0.00222 0.00254 -2.61424 D68 -1.81260 -0.00004 0.00000 0.03828 0.03865 -1.77395 D69 2.55873 -0.00030 0.00000 0.04717 0.04672 2.60545 D70 -0.08177 -0.00029 0.00000 0.06930 0.06926 -0.01250 D71 2.10640 -0.00070 0.00000 0.08773 0.08640 2.19280 D72 0.09009 -0.00010 0.00000 0.14534 0.14414 0.23423 D73 -2.51568 0.00030 0.00000 0.08468 0.08418 -2.43150 D74 -2.06490 -0.00063 0.00000 -0.15032 -0.14951 -2.21441 D75 -0.12710 -0.00016 0.00000 -0.11369 -0.11294 -0.24004 D76 2.57946 -0.00019 0.00000 -0.13970 -0.13987 2.43959 D77 -2.24314 -0.00022 0.00000 -0.21007 -0.20931 -2.45245 D78 1.92079 -0.00034 0.00000 -0.21005 -0.21125 1.70954 D79 -0.16660 -0.00019 0.00000 -0.21445 -0.21447 -0.38107 D80 2.26445 -0.00009 0.00000 0.18847 0.18708 2.45154 D81 -1.90940 0.00015 0.00000 0.20024 0.20090 -1.70850 D82 0.18083 0.00018 0.00000 0.20225 0.20149 0.38232 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.387545 0.001800 NO RMS Displacement 0.064681 0.001200 NO Predicted change in Energy=-9.861806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885567 -0.709177 1.480975 2 6 0 1.146501 -1.369929 0.296555 3 6 0 2.093729 -0.779594 -0.727091 4 6 0 2.077112 0.778472 -0.740542 5 6 0 1.134927 1.364241 0.292057 6 6 0 0.880428 0.702638 1.480234 7 1 0 0.468074 -1.249097 2.327073 8 1 0 1.010880 -2.449466 0.254379 9 1 0 3.108823 -1.127917 -0.490347 10 1 0 3.089059 1.153129 -0.534667 11 1 0 0.996503 2.443958 0.251199 12 1 0 0.464638 1.242456 2.327015 13 1 0 1.824941 1.160725 -1.739230 14 1 0 1.873513 -1.182594 -1.724722 15 6 0 -0.767427 -0.689839 -0.821985 16 6 0 -0.762215 0.692873 -0.809338 17 6 0 -2.566474 0.001770 0.313535 18 1 0 -2.863143 -0.010237 1.365898 19 1 0 -3.461536 0.013743 -0.336891 20 8 0 -1.767686 -1.139668 0.032151 21 8 0 -1.756393 1.139666 0.057131 22 1 0 -0.498598 -1.339124 -1.643933 23 1 0 -0.478436 1.356651 -1.615293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381134 0.000000 3 C 2.517970 1.514459 0.000000 4 C 2.927118 2.560710 1.558214 0.000000 5 C 2.403075 2.734198 2.560077 1.515618 0.000000 6 C 1.411825 2.401546 2.922567 2.523817 1.383566 7 H 1.087058 2.144264 3.491576 4.013764 3.378686 8 H 2.132803 1.088840 2.219080 3.542077 3.815910 9 H 3.000721 2.128026 1.098996 2.182051 3.274030 10 H 3.519429 3.290939 2.182459 1.098539 2.132293 11 H 3.386283 3.817104 3.542915 2.219258 1.089320 12 H 2.168372 3.378203 4.008764 3.496464 2.145967 13 H 3.840401 3.317968 2.204884 1.098674 2.154916 14 H 3.387722 2.156201 1.098259 2.203598 3.331558 15 C 2.834853 2.318788 2.864136 3.202183 3.013185 16 C 3.150630 3.020157 3.214240 2.841450 2.294113 17 C 3.712808 3.958286 4.838484 4.824649 3.944256 18 H 3.815048 4.366864 5.435356 5.428193 4.361982 19 H 4.767028 4.852814 5.625176 5.605744 4.831862 20 O 3.053550 2.935203 3.951788 4.365638 3.842171 21 O 3.524983 3.844761 4.372872 3.932239 2.909529 22 H 3.475313 2.544168 2.806035 3.454650 3.704678 23 H 3.964218 3.705377 3.459549 2.762301 2.498196 6 7 8 9 10 6 C 0.000000 7 H 2.167127 0.000000 8 H 3.384597 2.455928 0.000000 9 H 3.492831 3.863431 2.588914 0.000000 10 H 3.023380 4.563968 4.233216 2.281562 0.000000 11 H 2.134524 4.269325 4.893446 4.215457 2.581205 12 H 1.086886 2.491555 4.269015 4.532981 3.883915 13 H 3.386281 4.917636 4.203648 2.906191 1.746145 14 H 3.848645 4.289140 2.503187 1.747187 2.889530 15 C 3.155096 3.428673 2.723458 3.914999 4.283873 16 C 2.817892 3.888693 3.761602 4.289752 3.888392 17 C 3.705878 3.850646 4.336993 5.842210 5.833535 18 H 3.812556 3.681798 4.710984 6.352892 6.355650 19 H 4.757012 4.912565 5.139990 6.670574 6.651888 20 O 3.536035 3.205817 3.079835 4.904436 5.400572 21 O 3.028043 3.975811 4.536361 5.395554 4.881477 22 H 3.978809 4.087964 2.667391 3.793265 4.507003 23 H 3.443332 4.819548 4.494470 4.506331 3.733122 11 12 13 14 15 11 H 0.000000 12 H 2.456725 0.000000 13 H 2.508944 4.288525 0.000000 14 H 4.222001 4.927715 2.343868 0.000000 15 C 3.752846 3.894605 3.314559 2.834133 0.000000 16 C 2.698912 3.412319 2.788720 3.361899 1.382779 17 C 4.320066 3.844611 4.984130 5.026997 2.237029 18 H 4.707706 3.683356 5.743788 5.776008 3.104950 19 H 5.111350 4.901119 5.588287 5.640926 2.826404 20 O 4.531126 3.990512 4.619153 4.043115 1.390113 21 O 3.052422 3.177407 4.006658 4.663058 2.257872 22 H 4.487600 4.833301 3.414258 2.378642 1.081406 23 H 2.615621 4.055147 2.315015 3.462861 2.213814 16 17 18 19 20 16 C 0.000000 17 C 2.234685 0.000000 18 H 3.104821 1.093446 0.000000 19 H 2.823252 1.106496 1.805032 0.000000 20 O 2.253283 1.421309 2.062649 2.082228 0.000000 21 O 1.392402 1.420135 2.063987 2.080977 2.279499 22 H 2.212476 3.147346 4.051679 3.509645 2.111783 23 H 1.081986 3.148965 4.054961 3.512349 3.256969 21 22 23 21 O 0.000000 22 H 3.258844 0.000000 23 H 2.115953 2.696002 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 -0.811514 0.705592 1.464967 2 6 0 -1.114718 1.366826 0.290928 3 6 0 -2.095592 0.775366 -0.699853 4 6 0 -2.076163 -0.782650 -0.715359 5 6 0 -1.097537 -1.367308 0.283422 6 6 0 -0.803424 -0.706208 1.462701 7 1 0 -0.366100 1.245659 2.296609 8 1 0 -0.982918 2.446688 0.245110 9 1 0 -3.102608 1.121305 -0.427754 10 1 0 -3.079578 -1.159654 -0.474910 11 1 0 -0.958333 -2.446689 0.236763 12 1 0 -0.357410 -1.245880 2.294054 13 1 0 -1.857935 -1.163482 -1.722548 14 1 0 -1.910921 1.179715 -1.704129 15 6 0 0.760742 0.691823 -0.893891 16 6 0 0.758890 -0.690907 -0.882391 17 6 0 2.599503 0.003070 0.177966 18 1 0 2.932426 0.014785 1.219431 19 1 0 3.471518 -0.006413 -0.503088 20 8 0 1.789040 1.143042 -0.074489 21 8 0 1.783429 -1.136333 -0.051309 22 1 0 0.462229 1.341254 -1.705413 23 1 0 0.448761 -1.354582 -1.678665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9596729 0.9997271 0.9274358 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 649.4383095424 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= 0.999839 0.014736 0.000522 -0.010200 Ang= 2.05 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) = -500.490434106 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.000247136 -0.000115325 0.000185737 2 6 0.000552720 -0.000510951 0.000233126 3 6 -0.000299070 0.000385524 -0.000250510 4 6 -0.000554160 -0.000207064 0.000357275 5 6 0.000737569 -0.000383094 0.001626069 6 6 0.001594372 0.000978126 -0.001208182 7 1 -0.000099882 -0.000024651 -0.000084143 8 1 -0.000063933 -0.000059543 -0.000179903 9 1 -0.000113660 0.000027208 -0.000010750 10 1 -0.000001974 0.000027612 0.000225213 11 1 -0.000139949 -0.000213874 -0.000142428 12 1 -0.000171633 -0.000025329 -0.000100069 13 1 0.000097211 -0.000126292 0.000045224 14 1 -0.000036919 -0.000013665 0.000077951 15 6 0.000665139 0.002079436 -0.001206321 16 6 0.001602254 0.000272254 -0.001180390 17 6 0.000930411 -0.000444284 0.001251812 18 1 0.000796104 0.000165452 -0.000065158 19 1 0.001491066 -0.000130214 -0.000462619 20 8 -0.003747530 -0.001461849 0.000919879 21 8 -0.002759350 0.000299482 -0.000487091 22 1 0.000539126 -0.000299807 0.000289855 23 1 -0.000770773 -0.000219152 0.000165421 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747530 RMS 0.000869729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608176 RMS 0.000416241 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 --- -0.03966 0.00071 0.00158 0.00314 0.00437 Eigenvalues --- 0.01409 0.01419 0.01573 0.01583 0.02169 Eigenvalues --- 0.02372 0.02465 0.02493 0.02904 0.03016 Eigenvalues --- 0.03630 0.04065 0.04250 0.04565 0.04679 Eigenvalues --- 0.04788 0.05212 0.05541 0.05889 0.07104 Eigenvalues --- 0.07309 0.08337 0.08367 0.08527 0.08914 Eigenvalues --- 0.09868 0.10333 0.10425 0.11581 0.11759 Eigenvalues --- 0.11815 0.13032 0.14724 0.18331 0.18450 Eigenvalues --- 0.24418 0.25068 0.25834 0.27340 0.28142 Eigenvalues --- 0.32063 0.32100 0.32225 0.32256 0.32598 Eigenvalues --- 0.33205 0.33521 0.34761 0.35250 0.35366 Eigenvalues --- 0.35482 0.35663 0.36229 0.36264 0.37577 Eigenvalues --- 0.39109 0.40914 0.43924 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 -0.59636 -0.58992 -0.15137 0.15083 0.12827 D76 R17 D1 D47 D4 1 -0.12780 0.12338 0.10956 -0.10948 0.10532 RFO step: Lambda0=2.149050451D-05 Lambda=-4.21719224D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02922938 RMS(Int)= 0.00111641 Iteration 2 RMS(Cart)= 0.00134845 RMS(Int)= 0.00041590 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00041590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60997 0.00004 0.00000 0.00291 0.00286 2.61282 R2 2.66796 0.00047 0.00000 -0.00030 -0.00042 2.66754 R3 2.05424 -0.00001 0.00000 0.00015 0.00015 2.05440 R4 2.86191 -0.00026 0.00000 0.00010 0.00020 2.86211 R5 2.05761 0.00007 0.00000 0.00007 0.00007 2.05768 R6 4.38187 0.00023 0.00000 -0.02130 -0.02133 4.36054 R7 2.94460 -0.00032 0.00000 -0.00159 -0.00137 2.94323 R8 2.07680 -0.00012 0.00000 -0.00039 -0.00039 2.07641 R9 2.07541 -0.00006 0.00000 -0.00003 -0.00003 2.07538 R10 2.86410 -0.00059 0.00000 -0.00158 -0.00150 2.86260 R11 2.07594 0.00005 0.00000 0.00025 0.00025 2.07619 R12 2.07619 -0.00011 0.00000 -0.00051 -0.00051 2.07569 R13 2.61456 -0.00134 0.00000 -0.00103 -0.00109 2.61347 R14 2.05852 -0.00019 0.00000 -0.00062 -0.00062 2.05789 R15 4.33525 0.00120 0.00000 0.01130 0.01127 4.34651 R16 2.05392 -0.00002 0.00000 0.00037 0.00037 2.05429 R17 2.61307 0.00007 0.00000 0.00117 0.00117 2.61424 R18 2.62693 0.00261 0.00000 0.00425 0.00431 2.63124 R19 2.04356 0.00009 0.00000 -0.00019 -0.00019 2.04337 R20 2.63126 0.00105 0.00000 0.00062 0.00063 2.63189 R21 2.04466 -0.00046 0.00000 -0.00116 -0.00116 2.04349 R22 2.06631 -0.00028 0.00000 0.00117 0.00117 2.06748 R23 2.09097 -0.00093 0.00000 -0.00477 -0.00477 2.08621 R24 2.68588 -0.00116 0.00000 -0.00008 -0.00017 2.68572 R25 2.68367 -0.00058 0.00000 0.00156 0.00146 2.68513 A1 2.06991 -0.00022 0.00000 -0.00085 -0.00079 2.06912 A2 2.09719 0.00005 0.00000 -0.00020 -0.00023 2.09696 A3 2.08942 0.00017 0.00000 0.00094 0.00090 2.09032 A4 2.10752 -0.00025 0.00000 -0.00239 -0.00243 2.10510 A5 2.07603 0.00022 0.00000 0.00174 0.00167 2.07769 A6 1.68849 0.00020 0.00000 0.00974 0.00984 1.69832 A7 2.02438 0.00005 0.00000 -0.00059 -0.00049 2.02389 A8 1.64675 -0.00019 0.00000 -0.00312 -0.00324 1.64351 A9 1.74091 -0.00009 0.00000 -0.00405 -0.00404 1.73687 A10 1.97026 0.00000 0.00000 -0.00056 -0.00061 1.96966 A11 1.88447 -0.00004 0.00000 0.00063 0.00064 1.88511 A12 1.92361 -0.00001 0.00000 -0.00036 -0.00035 1.92326 A13 1.90564 -0.00002 0.00000 -0.00025 -0.00026 1.90539 A14 1.93578 0.00006 0.00000 0.00066 0.00069 1.93647 A15 1.83857 0.00001 0.00000 -0.00008 -0.00009 1.83848 A16 1.96839 0.00026 0.00000 0.00085 0.00080 1.96918 A17 1.90665 -0.00001 0.00000 -0.00075 -0.00075 1.90590 A18 1.93712 -0.00018 0.00000 -0.00059 -0.00055 1.93656 A19 1.88931 -0.00020 0.00000 -0.00273 -0.00271 1.88660 A20 1.92000 0.00003 0.00000 0.00223 0.00225 1.92225 A21 1.83706 0.00008 0.00000 0.00088 0.00088 1.83793 A22 2.11137 -0.00015 0.00000 -0.00416 -0.00420 2.10717 A23 2.02253 0.00009 0.00000 0.00000 0.00011 2.02264 A24 1.64475 -0.00026 0.00000 -0.00235 -0.00247 1.64228 A25 2.07465 0.00004 0.00000 0.00217 0.00209 2.07674 A26 1.69133 0.00037 0.00000 0.00784 0.00793 1.69926 A27 1.73856 -0.00010 0.00000 -0.00104 -0.00102 1.73753 A28 2.06913 0.00030 0.00000 -0.00010 -0.00006 2.06907 A29 2.09168 -0.00016 0.00000 -0.00119 -0.00123 2.09045 A30 2.09663 -0.00019 0.00000 -0.00018 -0.00020 2.09643 A31 1.86059 0.00026 0.00000 0.00602 0.00602 1.86661 A32 1.77483 0.00009 0.00000 0.01166 0.01204 1.78687 A33 1.55616 -0.00042 0.00000 -0.00775 -0.00780 1.54835 A34 1.89723 0.00019 0.00000 0.00671 0.00591 1.90314 A35 2.22231 0.00005 0.00000 -0.00202 -0.00184 2.22047 A36 2.03936 -0.00020 0.00000 -0.00978 -0.00937 2.02999 A37 1.87564 -0.00037 0.00000 -0.00598 -0.00596 1.86968 A38 1.76990 0.00063 0.00000 0.01832 0.01877 1.78867 A39 1.53198 0.00036 0.00000 0.01089 0.01083 1.54281 A40 1.90061 -0.00029 0.00000 0.00253 0.00176 1.90237 A41 2.22387 0.00005 0.00000 -0.00362 -0.00347 2.22040 A42 2.04198 -0.00005 0.00000 -0.01070 -0.01048 2.03150 A43 1.92451 0.00102 0.00000 0.00481 0.00476 1.92927 A44 1.91155 -0.00018 0.00000 0.00048 0.00114 1.91269 A45 1.91488 -0.00042 0.00000 -0.00185 -0.00133 1.91354 A46 1.92509 -0.00105 0.00000 -0.00931 -0.00882 1.91627 A47 1.92477 -0.00086 0.00000 -0.00918 -0.00857 1.91620 A48 1.86205 0.00149 0.00000 0.01531 0.01303 1.87508 A49 1.84021 -0.00097 0.00000 0.01446 0.01163 1.85184 A50 1.83644 -0.00014 0.00000 0.01830 0.01547 1.85191 D1 0.57644 -0.00014 0.00000 0.00366 0.00367 0.58011 D2 -2.98833 -0.00007 0.00000 0.00021 0.00025 -2.98809 D3 -1.15429 0.00001 0.00000 0.00181 0.00193 -1.15237 D4 -2.81181 -0.00013 0.00000 0.00327 0.00324 -2.80858 D5 -0.09340 -0.00005 0.00000 -0.00018 -0.00018 -0.09358 D6 1.74064 0.00003 0.00000 0.00142 0.00150 1.74214 D7 0.00184 0.00017 0.00000 0.00183 0.00183 0.00367 D8 2.90200 -0.00008 0.00000 -0.00493 -0.00496 2.89704 D9 -2.89422 0.00017 0.00000 0.00238 0.00242 -2.89179 D10 0.00594 -0.00008 0.00000 -0.00438 -0.00437 0.00157 D11 -0.55749 0.00008 0.00000 -0.00021 -0.00018 -0.55767 D12 1.55076 0.00002 0.00000 -0.00044 -0.00044 1.55032 D13 -2.73274 0.00001 0.00000 -0.00038 -0.00038 -2.73312 D14 2.99538 -0.00004 0.00000 0.00259 0.00262 2.99800 D15 -1.17955 -0.00009 0.00000 0.00236 0.00236 -1.17719 D16 0.82013 -0.00011 0.00000 0.00242 0.00242 0.82256 D17 1.19664 0.00015 0.00000 0.00890 0.00894 1.20558 D18 -2.97830 0.00010 0.00000 0.00866 0.00868 -2.96961 D19 -0.97861 0.00008 0.00000 0.00872 0.00875 -0.96986 D20 0.99389 -0.00013 0.00000 -0.00299 -0.00309 0.99080 D21 -0.99214 -0.00047 0.00000 -0.01741 -0.01699 -1.00913 D22 -3.03890 -0.00018 0.00000 -0.00668 -0.00664 -3.04554 D23 -1.13006 0.00013 0.00000 -0.00155 -0.00160 -1.13166 D24 -3.11610 -0.00021 0.00000 -0.01597 -0.01550 -3.13160 D25 1.12033 0.00008 0.00000 -0.00525 -0.00515 1.11518 D26 3.10550 0.00013 0.00000 0.00050 0.00033 3.10583 D27 1.11946 -0.00020 0.00000 -0.01393 -0.01357 1.10590 D28 -0.92729 0.00009 0.00000 -0.00320 -0.00321 -0.93051 D29 0.01853 0.00000 0.00000 -0.00735 -0.00735 0.01118 D30 2.12027 -0.00009 0.00000 -0.01077 -0.01079 2.10949 D31 -2.14494 -0.00010 0.00000 -0.01048 -0.01049 -2.15543 D32 -2.07761 0.00006 0.00000 -0.00761 -0.00760 -2.08521 D33 0.02413 -0.00003 0.00000 -0.01103 -0.01103 0.01310 D34 2.04210 -0.00003 0.00000 -0.01074 -0.01073 2.03137 D35 2.18712 0.00003 0.00000 -0.00774 -0.00773 2.17939 D36 -1.99432 -0.00006 0.00000 -0.01116 -0.01116 -2.00548 D37 0.02365 -0.00006 0.00000 -0.01086 -0.01086 0.01279 D38 0.52805 0.00013 0.00000 0.01335 0.01332 0.54136 D39 -3.02362 0.00010 0.00000 0.00871 0.00869 -3.01493 D40 -1.22891 -0.00012 0.00000 0.00633 0.00629 -1.22262 D41 -1.58361 0.00011 0.00000 0.01562 0.01562 -1.56798 D42 1.14791 0.00008 0.00000 0.01099 0.01100 1.15891 D43 2.94262 -0.00014 0.00000 0.00861 0.00859 2.95121 D44 2.70092 0.00011 0.00000 0.01490 0.01489 2.71582 D45 -0.85074 0.00008 0.00000 0.01026 0.01026 -0.84048 D46 0.94396 -0.00015 0.00000 0.00789 0.00786 0.95183 D47 -0.56926 -0.00016 0.00000 -0.01047 -0.01046 -0.57973 D48 2.81447 0.00008 0.00000 -0.00355 -0.00350 2.81097 D49 2.99433 -0.00014 0.00000 -0.00515 -0.00518 2.98915 D50 0.09488 0.00010 0.00000 0.00178 0.00178 0.09666 D51 1.16171 -0.00026 0.00000 -0.00926 -0.00937 1.15234 D52 -1.73774 -0.00002 0.00000 -0.00233 -0.00241 -1.74015 D53 1.12225 0.00004 0.00000 0.00039 0.00049 1.12274 D54 3.11533 -0.00014 0.00000 0.00901 0.00844 3.12377 D55 -1.12401 -0.00008 0.00000 0.00142 0.00139 -1.12261 D56 -1.00571 0.00018 0.00000 0.00380 0.00395 -1.00176 D57 0.98737 0.00000 0.00000 0.01242 0.01190 0.99928 D58 3.03122 0.00006 0.00000 0.00483 0.00486 3.03608 D59 -3.11609 0.00006 0.00000 -0.00033 -0.00013 -3.11622 D60 -1.12300 -0.00012 0.00000 0.00829 0.00782 -1.11518 D61 0.92084 -0.00006 0.00000 0.00070 0.00077 0.92162 D62 0.00657 -0.00011 0.00000 -0.00044 -0.00045 0.00612 D63 -1.89722 -0.00053 0.00000 -0.01982 -0.02000 -1.91722 D64 1.76801 0.00010 0.00000 0.00746 0.00746 1.77548 D65 1.90750 0.00019 0.00000 0.01852 0.01877 1.92627 D66 0.00371 -0.00023 0.00000 -0.00085 -0.00078 0.00293 D67 -2.61424 0.00040 0.00000 0.02643 0.02668 -2.58756 D68 -1.77395 0.00022 0.00000 0.00582 0.00581 -1.76814 D69 2.60545 -0.00021 0.00000 -0.01355 -0.01374 2.59171 D70 -0.01250 0.00042 0.00000 0.01373 0.01372 0.00121 D71 2.19280 0.00006 0.00000 -0.06052 -0.06070 2.13210 D72 0.23423 -0.00034 0.00000 -0.07492 -0.07518 0.15904 D73 -2.43150 -0.00043 0.00000 -0.06575 -0.06579 -2.49729 D74 -2.21441 0.00093 0.00000 0.07352 0.07364 -2.14076 D75 -0.24004 0.00070 0.00000 0.07615 0.07632 -0.16371 D76 2.43959 0.00019 0.00000 0.05396 0.05408 2.49367 D77 -2.45245 0.00024 0.00000 0.11558 0.11582 -2.33663 D78 1.70954 -0.00023 0.00000 0.11526 0.11483 1.82437 D79 -0.38107 0.00050 0.00000 0.12234 0.12234 -0.25872 D80 2.45154 0.00001 0.00000 -0.11322 -0.11369 2.33785 D81 -1.70850 0.00044 0.00000 -0.11439 -0.11415 -1.82266 D82 0.38232 -0.00041 0.00000 -0.12155 -0.12183 0.26049 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.203754 0.001800 NO RMS Displacement 0.029131 0.001200 NO Predicted change in Energy=-2.245949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870079 -0.705846 1.480243 2 6 0 1.131350 -1.366940 0.294324 3 6 0 2.088037 -0.778862 -0.721952 4 6 0 2.080820 0.778596 -0.728968 5 6 0 1.129722 1.366455 0.293054 6 6 0 0.871451 0.705756 1.480247 7 1 0 0.447652 -1.245165 2.324377 8 1 0 0.991335 -2.445807 0.248591 9 1 0 3.099666 -1.133924 -0.481372 10 1 0 3.091856 1.145613 -0.504953 11 1 0 0.992303 2.445844 0.249059 12 1 0 0.451454 1.245987 2.324938 13 1 0 1.846925 1.165875 -1.729869 14 1 0 1.870605 -1.177090 -1.722092 15 6 0 -0.758640 -0.688481 -0.842422 16 6 0 -0.758989 0.694897 -0.834832 17 6 0 -2.551789 -0.003781 0.328966 18 1 0 -2.755321 -0.011664 1.403901 19 1 0 -3.495483 0.000863 -0.243904 20 8 0 -1.783231 -1.147544 -0.018875 21 8 0 -1.781907 1.143454 -0.002877 22 1 0 -0.471738 -1.338058 -1.657873 23 1 0 -0.473370 1.353501 -1.643549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382647 0.000000 3 C 2.517622 1.514563 0.000000 4 C 2.924051 2.559676 1.557491 0.000000 5 C 2.402345 2.733395 2.559490 1.514825 0.000000 6 C 1.411603 2.402088 2.921276 2.519625 1.382987 7 H 1.087139 2.145551 3.491193 4.010706 3.378173 8 H 2.135213 1.088876 2.218877 3.541098 3.815032 9 H 3.000373 2.128442 1.098790 2.181074 3.276020 10 H 3.507876 3.285627 2.181363 1.098670 2.129684 11 H 3.385838 3.815587 3.541501 2.218360 1.088991 12 H 2.167581 3.378319 4.007738 3.492797 2.145488 13 H 3.842185 3.320324 2.203641 1.098406 2.155650 14 H 3.387930 2.156032 1.098245 2.203450 3.328564 15 C 2.836865 2.307501 2.850658 3.198080 3.012968 16 C 3.158404 3.016545 3.207845 2.843014 2.300075 17 C 3.677977 3.927456 4.820080 4.815849 3.928403 18 H 3.692052 4.263115 5.344714 5.344334 4.269280 19 H 4.746604 4.854704 5.657932 5.651133 4.852389 20 O 3.079368 2.939560 3.951831 4.375516 3.860412 21 O 3.557047 3.857132 4.380507 3.947276 2.935113 22 H 3.471014 2.526222 2.782283 3.443638 3.699348 23 H 3.975405 3.705574 3.457907 2.773240 2.514061 6 7 8 9 10 6 C 0.000000 7 H 2.167545 0.000000 8 H 3.385808 2.458866 0.000000 9 H 3.492465 3.862354 2.588231 0.000000 10 H 3.010762 4.551125 4.228275 2.279672 0.000000 11 H 2.135026 4.269325 4.891651 4.217729 2.582103 12 H 1.087084 2.491155 4.269898 4.533473 3.871703 13 H 3.386458 4.920161 4.206017 2.901237 1.746620 14 H 3.846867 4.289911 2.503268 1.746952 2.892720 15 C 3.161627 3.434190 2.709413 3.900679 4.278329 16 C 2.831615 3.898772 3.755191 4.284709 3.891140 17 C 3.680687 3.810426 4.303915 5.820035 5.819557 18 H 3.697837 3.553567 4.614892 6.252567 6.258793 19 H 4.747597 4.867953 5.134226 6.696276 6.691160 20 O 3.567832 3.236851 3.074938 4.904770 5.409372 21 O 3.071082 4.011551 4.542786 5.407879 4.899556 22 H 3.978584 4.088059 2.646185 3.765734 4.494112 23 H 3.462112 4.831748 4.490022 4.506054 3.748393 11 12 13 14 15 11 H 0.000000 12 H 2.457936 0.000000 13 H 2.506961 4.288965 0.000000 14 H 4.216930 4.925824 2.343097 0.000000 15 C 3.752482 3.903673 3.318909 2.815223 0.000000 16 C 2.703268 3.428268 2.795299 3.347585 1.383398 17 C 4.309018 3.816450 4.995555 5.014085 2.248633 18 H 4.627925 3.565585 5.691026 5.703441 3.080712 19 H 5.134313 4.871098 5.666274 5.689244 2.885087 20 O 4.548386 4.026943 4.632217 4.031419 1.392393 21 O 3.075050 3.227559 4.018883 4.656336 2.260066 22 H 4.483048 4.836565 3.413365 2.348745 1.081306 23 H 2.631231 4.076243 2.329468 3.450257 2.211984 16 17 18 19 20 16 C 0.000000 17 C 2.248712 0.000000 18 H 3.081639 1.094063 0.000000 19 H 2.884316 1.103975 1.806449 0.000000 20 O 2.260408 1.421221 2.063849 2.073953 0.000000 21 O 1.392736 1.420910 2.064184 2.073632 2.291054 22 H 2.211971 3.170873 4.043332 3.596533 2.107754 23 H 1.081370 3.170624 4.044494 3.594691 3.257381 21 22 23 21 O 0.000000 22 H 3.257830 0.000000 23 H 2.109074 2.691598 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 -0.809832 0.701685 1.469560 2 6 0 -1.102818 1.366334 0.293076 3 6 0 -2.086875 0.781541 -0.698666 4 6 0 -2.080469 -0.775892 -0.710422 5 6 0 -1.102312 -1.367046 0.283781 6 6 0 -0.811765 -0.709910 1.465479 7 1 0 -0.364515 1.238394 2.303531 8 1 0 -0.963662 2.445286 0.246723 9 1 0 -3.091485 1.136219 -0.429777 10 1 0 -3.085223 -1.143241 -0.460217 11 1 0 -0.966563 -2.446345 0.232934 12 1 0 -0.369291 -1.252747 2.296921 13 1 0 -1.873883 -1.160312 -1.718409 14 1 0 -1.896412 1.182627 -1.703154 15 6 0 0.755467 0.690606 -0.896348 16 6 0 0.755471 -0.692788 -0.892809 17 6 0 2.579368 0.001905 0.224109 18 1 0 2.811901 0.006574 1.293165 19 1 0 3.507221 -0.001361 -0.374086 20 8 0 1.802139 1.146927 -0.099477 21 8 0 1.800337 -1.144107 -0.090138 22 1 0 0.446874 1.342661 -1.701841 23 1 0 0.447822 -1.348930 -1.695425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9497537 0.9987795 0.9275865 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 648.9529470295 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= 1.09D-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= 0.999998 -0.001219 0.000760 0.001023 Ang= -0.20 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) = -500.490569817 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.000020873 -0.000098909 -0.000117150 2 6 0.000014386 0.000073637 0.000097344 3 6 -0.000013476 -0.000041344 -0.000034769 4 6 -0.000069452 0.000049006 0.000048907 5 6 0.000196237 -0.000074222 0.000261968 6 6 0.000163653 0.000129591 -0.000187086 7 1 -0.000025605 -0.000000530 -0.000010723 8 1 -0.000046054 -0.000006075 0.000017403 9 1 -0.000006032 -0.000013356 -0.000023878 10 1 0.000017090 -0.000008757 0.000022095 11 1 -0.000102191 -0.000033831 -0.000009212 12 1 -0.000015559 0.000007612 0.000001767 13 1 0.000030918 0.000027527 -0.000000381 14 1 -0.000004805 -0.000009744 -0.000003883 15 6 -0.000442483 0.000534531 -0.000065293 16 6 -0.000370831 -0.000444372 0.000112622 17 6 -0.000111827 -0.000096541 -0.000570046 18 1 0.000034279 0.000067208 -0.000098138 19 1 -0.000246355 -0.000044111 0.000091813 20 8 0.000471981 0.000132461 0.000274995 21 8 0.000560082 -0.000115297 0.000061712 22 1 0.000109582 -0.000035219 0.000085741 23 1 -0.000122669 0.000000735 0.000044192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570046 RMS 0.000179073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420702 RMS 0.000080829 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 --- -0.03949 0.00067 0.00258 0.00327 0.00460 Eigenvalues --- 0.01410 0.01419 0.01574 0.01583 0.02170 Eigenvalues --- 0.02371 0.02466 0.02494 0.02908 0.03018 Eigenvalues --- 0.03631 0.04065 0.04250 0.04570 0.04682 Eigenvalues --- 0.04794 0.05213 0.05545 0.05896 0.07105 Eigenvalues --- 0.07309 0.08338 0.08370 0.08536 0.08924 Eigenvalues --- 0.09937 0.10334 0.10466 0.11587 0.11758 Eigenvalues --- 0.11815 0.13064 0.14752 0.18357 0.18470 Eigenvalues --- 0.24447 0.25085 0.26176 0.27408 0.28434 Eigenvalues --- 0.32087 0.32230 0.32336 0.32548 0.32670 Eigenvalues --- 0.33210 0.33522 0.34763 0.35256 0.35371 Eigenvalues --- 0.35484 0.35665 0.36240 0.36273 0.37586 Eigenvalues --- 0.39152 0.41073 0.43956 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 -0.60143 -0.58554 -0.15128 0.14848 0.13233 D76 R17 D1 D47 D4 1 -0.12959 0.12333 0.11034 -0.10841 0.10572 RFO step: Lambda0=1.431756666D-06 Lambda=-2.44862845D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00827396 RMS(Int)= 0.00006764 Iteration 2 RMS(Cart)= 0.00008796 RMS(Int)= 0.00002035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61282 -0.00016 0.00000 0.00034 0.00034 2.61316 R2 2.66754 0.00001 0.00000 -0.00026 -0.00027 2.66727 R3 2.05440 0.00000 0.00000 -0.00010 -0.00010 2.05430 R4 2.86211 -0.00002 0.00000 0.00014 0.00015 2.86226 R5 2.05768 0.00001 0.00000 0.00010 0.00010 2.05777 R6 4.36054 -0.00002 0.00000 -0.01282 -0.01282 4.34772 R7 2.94323 0.00000 0.00000 0.00026 0.00028 2.94351 R8 2.07641 -0.00001 0.00000 -0.00011 -0.00011 2.07630 R9 2.07538 0.00001 0.00000 0.00015 0.00015 2.07553 R10 2.86260 -0.00007 0.00000 -0.00021 -0.00020 2.86240 R11 2.07619 0.00002 0.00000 0.00010 0.00010 2.07629 R12 2.07569 0.00000 0.00000 -0.00014 -0.00014 2.07555 R13 2.61347 -0.00023 0.00000 -0.00051 -0.00051 2.61296 R14 2.05789 -0.00002 0.00000 -0.00009 -0.00009 2.05780 R15 4.34651 0.00020 0.00000 0.00513 0.00513 4.35164 R16 2.05429 0.00001 0.00000 0.00002 0.00002 2.05431 R17 2.61424 -0.00040 0.00000 -0.00031 -0.00032 2.61393 R18 2.63124 -0.00025 0.00000 0.00034 0.00034 2.63158 R19 2.04337 -0.00001 0.00000 0.00024 0.00024 2.04361 R20 2.63189 -0.00042 0.00000 -0.00028 -0.00028 2.63161 R21 2.04349 -0.00006 0.00000 -0.00009 -0.00009 2.04340 R22 2.06748 -0.00010 0.00000 -0.00062 -0.00062 2.06686 R23 2.08621 0.00016 0.00000 0.00083 0.00083 2.08704 R24 2.68572 -0.00012 0.00000 -0.00077 -0.00077 2.68495 R25 2.68513 -0.00003 0.00000 -0.00043 -0.00042 2.68471 A1 2.06912 -0.00001 0.00000 -0.00023 -0.00023 2.06889 A2 2.09696 0.00000 0.00000 -0.00021 -0.00021 2.09675 A3 2.09032 0.00001 0.00000 0.00003 0.00003 2.09034 A4 2.10510 0.00003 0.00000 0.00085 0.00084 2.10594 A5 2.07769 -0.00002 0.00000 -0.00079 -0.00079 2.07690 A6 1.69832 -0.00001 0.00000 0.00071 0.00072 1.69904 A7 2.02389 -0.00001 0.00000 -0.00028 -0.00027 2.02362 A8 1.64351 0.00001 0.00000 0.00053 0.00051 1.64402 A9 1.73687 -0.00001 0.00000 -0.00068 -0.00068 1.73619 A10 1.96966 -0.00005 0.00000 -0.00043 -0.00045 1.96921 A11 1.88511 0.00001 0.00000 0.00097 0.00097 1.88608 A12 1.92326 0.00001 0.00000 -0.00062 -0.00062 1.92264 A13 1.90539 0.00002 0.00000 0.00028 0.00029 1.90568 A14 1.93647 0.00002 0.00000 0.00009 0.00010 1.93657 A15 1.83848 -0.00002 0.00000 -0.00023 -0.00024 1.83824 A16 1.96918 -0.00001 0.00000 0.00011 0.00010 1.96928 A17 1.90590 0.00001 0.00000 -0.00036 -0.00036 1.90554 A18 1.93656 0.00000 0.00000 0.00009 0.00009 1.93666 A19 1.88660 0.00000 0.00000 -0.00077 -0.00077 1.88583 A20 1.92225 0.00000 0.00000 0.00062 0.00062 1.92287 A21 1.83793 -0.00001 0.00000 0.00029 0.00029 1.83822 A22 2.10717 0.00003 0.00000 -0.00089 -0.00090 2.10627 A23 2.02264 0.00000 0.00000 0.00088 0.00089 2.02353 A24 1.64228 0.00000 0.00000 0.00091 0.00090 1.64318 A25 2.07674 -0.00002 0.00000 0.00025 0.00024 2.07699 A26 1.69926 -0.00001 0.00000 -0.00132 -0.00131 1.69795 A27 1.73753 -0.00001 0.00000 -0.00014 -0.00013 1.73740 A28 2.06907 0.00001 0.00000 0.00006 0.00006 2.06914 A29 2.09045 -0.00001 0.00000 -0.00016 -0.00016 2.09029 A30 2.09643 -0.00001 0.00000 0.00022 0.00022 2.09664 A31 1.86661 0.00008 0.00000 0.00208 0.00207 1.86869 A32 1.78687 -0.00012 0.00000 -0.00161 -0.00158 1.78529 A33 1.54835 -0.00010 0.00000 -0.00147 -0.00147 1.54688 A34 1.90314 0.00005 0.00000 -0.00084 -0.00087 1.90226 A35 2.22047 0.00005 0.00000 -0.00025 -0.00025 2.22023 A36 2.02999 -0.00002 0.00000 0.00165 0.00167 2.03166 A37 1.86968 -0.00004 0.00000 -0.00162 -0.00162 1.86805 A38 1.78867 -0.00004 0.00000 -0.00238 -0.00235 1.78631 A39 1.54281 0.00004 0.00000 0.00167 0.00167 1.54448 A40 1.90237 0.00007 0.00000 -0.00042 -0.00045 1.90191 A41 2.22040 0.00003 0.00000 0.00090 0.00091 2.22130 A42 2.03150 -0.00008 0.00000 0.00068 0.00070 2.03220 A43 1.92927 -0.00010 0.00000 0.00004 0.00004 1.92931 A44 1.91269 -0.00002 0.00000 -0.00055 -0.00052 1.91217 A45 1.91354 -0.00014 0.00000 -0.00119 -0.00116 1.91238 A46 1.91627 0.00015 0.00000 0.00161 0.00164 1.91791 A47 1.91620 0.00024 0.00000 0.00159 0.00162 1.91782 A48 1.87508 -0.00013 0.00000 -0.00156 -0.00166 1.87341 A49 1.85184 -0.00004 0.00000 -0.00282 -0.00297 1.84887 A50 1.85191 0.00000 0.00000 -0.00271 -0.00284 1.84906 D1 0.58011 0.00000 0.00000 0.00084 0.00083 0.58094 D2 -2.98809 0.00002 0.00000 0.00017 0.00017 -2.98791 D3 -1.15237 -0.00001 0.00000 -0.00042 -0.00041 -1.15278 D4 -2.80858 -0.00001 0.00000 -0.00104 -0.00104 -2.80962 D5 -0.09358 0.00001 0.00000 -0.00171 -0.00171 -0.09529 D6 1.74214 -0.00002 0.00000 -0.00230 -0.00229 1.73984 D7 0.00367 0.00002 0.00000 -0.00343 -0.00343 0.00024 D8 2.89704 -0.00002 0.00000 -0.00288 -0.00288 2.89415 D9 -2.89179 0.00003 0.00000 -0.00153 -0.00153 -2.89332 D10 0.00157 -0.00001 0.00000 -0.00098 -0.00098 0.00059 D11 -0.55767 0.00000 0.00000 0.00607 0.00607 -0.55160 D12 1.55032 0.00001 0.00000 0.00681 0.00681 1.55713 D13 -2.73312 0.00001 0.00000 0.00674 0.00674 -2.72637 D14 2.99800 -0.00001 0.00000 0.00684 0.00684 3.00484 D15 -1.17719 0.00000 0.00000 0.00759 0.00759 -1.16961 D16 0.82256 -0.00001 0.00000 0.00752 0.00752 0.83007 D17 1.20558 0.00000 0.00000 0.00739 0.00739 1.21297 D18 -2.96961 0.00000 0.00000 0.00813 0.00813 -2.96148 D19 -0.96986 0.00000 0.00000 0.00806 0.00807 -0.96180 D20 0.99080 0.00000 0.00000 0.00447 0.00447 0.99527 D21 -1.00913 -0.00003 0.00000 0.00532 0.00534 -1.00379 D22 -3.04554 0.00003 0.00000 0.00410 0.00410 -3.04143 D23 -1.13166 -0.00003 0.00000 0.00338 0.00339 -1.12827 D24 -3.13160 -0.00006 0.00000 0.00423 0.00426 -3.12734 D25 1.11518 0.00000 0.00000 0.00302 0.00302 1.11821 D26 3.10583 -0.00002 0.00000 0.00367 0.00367 3.10950 D27 1.10590 -0.00005 0.00000 0.00452 0.00454 1.11044 D28 -0.93051 0.00001 0.00000 0.00330 0.00330 -0.92721 D29 0.01118 -0.00001 0.00000 -0.00930 -0.00930 0.00187 D30 2.10949 0.00000 0.00000 -0.01046 -0.01046 2.09902 D31 -2.15543 0.00000 0.00000 -0.01027 -0.01027 -2.16569 D32 -2.08521 -0.00001 0.00000 -0.01044 -0.01044 -2.09565 D33 0.01310 0.00000 0.00000 -0.01160 -0.01160 0.00150 D34 2.03137 0.00000 0.00000 -0.01141 -0.01140 2.01997 D35 2.17939 -0.00001 0.00000 -0.01038 -0.01038 2.16902 D36 -2.00548 -0.00001 0.00000 -0.01154 -0.01154 -2.01702 D37 0.01279 -0.00001 0.00000 -0.01134 -0.01134 0.00145 D38 0.54136 0.00002 0.00000 0.00729 0.00729 0.54865 D39 -3.01493 0.00004 0.00000 0.00797 0.00797 -3.00696 D40 -1.22262 0.00003 0.00000 0.00845 0.00845 -1.21418 D41 -1.56798 0.00001 0.00000 0.00821 0.00821 -1.55977 D42 1.15891 0.00003 0.00000 0.00889 0.00889 1.16780 D43 2.95121 0.00002 0.00000 0.00936 0.00936 2.96058 D44 2.71582 0.00002 0.00000 0.00796 0.00796 2.72377 D45 -0.84048 0.00003 0.00000 0.00864 0.00864 -0.83184 D46 0.95183 0.00002 0.00000 0.00912 0.00912 0.96094 D47 -0.57973 -0.00003 0.00000 -0.00052 -0.00052 -0.58025 D48 2.81097 0.00001 0.00000 -0.00102 -0.00101 2.80995 D49 2.98915 -0.00006 0.00000 -0.00136 -0.00136 2.98779 D50 0.09666 -0.00002 0.00000 -0.00186 -0.00186 0.09480 D51 1.15234 -0.00003 0.00000 -0.00047 -0.00048 1.15187 D52 -1.74015 0.00001 0.00000 -0.00096 -0.00097 -1.74112 D53 1.12274 0.00002 0.00000 0.00323 0.00322 1.12595 D54 3.12377 0.00007 0.00000 0.00109 0.00106 3.12482 D55 -1.12261 -0.00001 0.00000 0.00198 0.00197 -1.12064 D56 -1.00176 0.00000 0.00000 0.00418 0.00417 -0.99758 D57 0.99928 0.00004 0.00000 0.00204 0.00201 1.00129 D58 3.03608 -0.00004 0.00000 0.00293 0.00293 3.03901 D59 -3.11622 0.00002 0.00000 0.00431 0.00431 -3.11190 D60 -1.11518 0.00006 0.00000 0.00217 0.00215 -1.11303 D61 0.92162 -0.00001 0.00000 0.00307 0.00307 0.92469 D62 0.00612 0.00000 0.00000 -0.00476 -0.00476 0.00136 D63 -1.91722 0.00003 0.00000 -0.00105 -0.00107 -1.91829 D64 1.77548 0.00002 0.00000 -0.00345 -0.00346 1.77202 D65 1.92627 -0.00008 0.00000 -0.00599 -0.00598 1.92029 D66 0.00293 -0.00005 0.00000 -0.00229 -0.00229 0.00065 D67 -2.58756 -0.00006 0.00000 -0.00469 -0.00468 -2.59224 D68 -1.76814 0.00004 0.00000 -0.00441 -0.00441 -1.77255 D69 2.59171 0.00008 0.00000 -0.00071 -0.00072 2.59099 D70 0.00121 0.00007 0.00000 -0.00311 -0.00311 -0.00190 D71 2.13210 0.00023 0.00000 0.01957 0.01955 2.15165 D72 0.15904 0.00018 0.00000 0.01831 0.01830 0.17734 D73 -2.49729 0.00004 0.00000 0.01749 0.01749 -2.47981 D74 -2.14076 -0.00006 0.00000 -0.01158 -0.01156 -2.15233 D75 -0.16371 -0.00010 0.00000 -0.01468 -0.01467 -0.17838 D76 2.49367 -0.00006 0.00000 -0.01244 -0.01244 2.48122 D77 -2.33663 0.00005 0.00000 -0.02473 -0.02471 -2.36134 D78 1.82437 0.00009 0.00000 -0.02546 -0.02547 1.79890 D79 -0.25872 -0.00020 0.00000 -0.02736 -0.02736 -0.28608 D80 2.33785 0.00000 0.00000 0.02379 0.02378 2.36162 D81 -1.82266 -0.00005 0.00000 0.02410 0.02411 -1.79854 D82 0.26049 0.00018 0.00000 0.02602 0.02601 0.28650 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.046928 0.001800 NO RMS Displacement 0.008284 0.001200 NO Predicted change in Energy=-1.163081D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875181 -0.705129 1.480580 2 6 0 1.131975 -1.365325 0.292975 3 6 0 2.084425 -0.777233 -0.727384 4 6 0 2.083332 0.780406 -0.727675 5 6 0 1.131954 1.367671 0.294268 6 6 0 0.875345 0.706330 1.481149 7 1 0 0.455269 -1.245146 2.325455 8 1 0 0.992334 -2.444321 0.247941 9 1 0 3.096324 -1.137584 -0.496271 10 1 0 3.095115 1.142118 -0.498206 11 1 0 0.992407 2.446739 0.250277 12 1 0 0.456045 1.245712 2.326741 13 1 0 1.854590 1.172993 -1.727619 14 1 0 1.857675 -1.170416 -1.727538 15 6 0 -0.757907 -0.691471 -0.832884 16 6 0 -0.759740 0.691758 -0.831555 17 6 0 -2.555638 -0.003471 0.324287 18 1 0 -2.780155 -0.005234 1.394729 19 1 0 -3.488259 -0.003696 -0.267276 20 8 0 -1.777096 -1.146808 -0.000313 21 8 0 -1.779729 1.142333 0.002657 22 1 0 -0.474187 -1.344294 -1.647024 23 1 0 -0.476474 1.347749 -1.643153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382826 0.000000 3 C 2.518447 1.514643 0.000000 4 C 2.922813 2.559485 1.557640 0.000000 5 C 2.402035 2.732996 2.559607 1.514717 0.000000 6 C 1.411459 2.401951 2.922405 2.518655 1.382718 7 H 1.087087 2.145542 3.491836 4.009371 3.377934 8 H 2.134927 1.088927 2.218806 3.541323 3.814830 9 H 3.004735 2.129187 1.098729 2.181373 3.280245 10 H 3.500861 3.281334 2.181267 1.098725 2.129059 11 H 3.385508 3.814856 3.541514 2.218822 1.088942 12 H 2.167359 3.377958 4.008941 3.491995 2.145384 13 H 3.844363 3.323857 2.203787 1.098333 2.155952 14 H 3.387301 2.155714 1.098325 2.203714 3.325095 15 C 2.831833 2.300715 2.845581 3.201582 3.013654 16 C 3.157567 3.012431 3.202820 2.846349 2.302789 17 C 3.687798 3.931172 4.820259 4.820905 3.934369 18 H 3.722728 4.285845 5.363159 5.364264 4.289578 19 H 4.752538 4.849173 5.644897 5.645299 4.852045 20 O 3.069641 2.931973 3.946715 4.375627 3.856417 21 O 3.556110 3.853655 4.376001 3.948116 2.934913 22 H 3.465723 2.518689 2.777371 3.449704 3.701764 23 H 3.974795 3.700874 3.451433 2.777154 2.518141 6 7 8 9 10 6 C 0.000000 7 H 2.167389 0.000000 8 H 3.385423 2.458155 0.000000 9 H 3.498993 3.866378 2.586153 0.000000 10 H 3.005851 4.543224 4.223857 2.279703 0.000000 11 H 2.134894 4.269063 4.891060 4.222697 2.585275 12 H 1.087093 2.490859 4.269117 4.540988 3.867267 13 H 3.387165 4.922693 4.210853 2.897738 1.746800 14 H 3.844843 4.289415 2.504829 1.746811 2.896606 15 C 3.158498 3.428332 2.702593 3.894537 4.280168 16 C 2.832369 3.898020 3.751009 4.281137 3.895363 17 C 3.689686 3.822563 4.307166 5.822731 5.824077 18 H 3.725113 3.587701 4.636371 6.276233 6.278409 19 H 4.754173 4.880048 5.128139 6.685422 6.686331 20 O 3.558692 3.225263 3.068373 4.898600 5.406063 21 O 3.070091 4.011317 4.539668 5.405816 4.900508 22 H 3.976401 4.080970 2.636595 3.757061 4.499105 23 H 3.464116 4.831263 4.484800 4.500789 3.756253 11 12 13 14 15 11 H 0.000000 12 H 2.458018 0.000000 13 H 2.505566 4.289412 0.000000 14 H 4.212392 4.923355 2.343411 0.000000 15 C 3.753025 3.899947 3.331954 2.805541 0.000000 16 C 2.705612 3.429261 2.805216 3.334867 1.383231 17 C 4.312497 3.826292 5.004448 5.004905 2.245936 18 H 4.642646 3.592562 5.711229 5.711013 3.085882 19 H 5.133114 4.883387 5.662441 5.663268 2.871893 20 O 4.543844 4.015750 4.642651 4.024354 1.392570 21 O 3.073684 3.226568 4.025304 4.644684 2.259444 22 H 4.485820 4.833660 3.430223 2.339721 1.081434 23 H 2.636374 4.079223 2.339131 3.434607 2.212275 16 17 18 19 20 16 C 0.000000 17 C 2.246011 0.000000 18 H 3.086133 1.093735 0.000000 19 H 2.871739 1.104414 1.806564 0.000000 20 O 2.259713 1.420814 2.062877 2.075103 0.000000 21 O 1.392590 1.420685 2.062917 2.074926 2.289144 22 H 2.211795 3.164856 4.045100 3.575687 2.109083 23 H 1.081321 3.165366 4.045521 3.576351 3.257815 21 22 23 21 O 0.000000 22 H 3.257177 0.000000 23 H 2.109351 2.692047 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 -0.811178 0.703326 1.468029 2 6 0 -1.100746 1.366127 0.289448 3 6 0 -2.082595 0.781212 -0.704529 4 6 0 -2.083583 -0.776425 -0.707782 5 6 0 -1.104325 -1.366864 0.285596 6 6 0 -0.813204 -0.708130 1.465946 7 1 0 -0.366703 1.241184 2.301641 8 1 0 -0.961005 2.445028 0.242494 9 1 0 -3.087035 1.142410 -0.444067 10 1 0 -3.088916 -1.137284 -0.450327 11 1 0 -0.967521 -2.446023 0.235625 12 1 0 -0.370757 -1.249669 2.298260 13 1 0 -1.883879 -1.167384 -1.714562 14 1 0 -1.883841 1.176023 -1.709983 15 6 0 0.755473 0.692023 -0.890944 16 6 0 0.755502 -0.691208 -0.892271 17 6 0 2.584451 -0.000491 0.213360 18 1 0 2.839306 -0.001069 1.276988 19 1 0 3.499881 -0.000322 -0.404474 20 8 0 1.798520 1.144460 -0.086826 21 8 0 1.798191 -1.144684 -0.088240 22 1 0 0.449596 1.346769 -1.695460 23 1 0 0.448409 -1.345278 -1.696723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522288 0.9991317 0.9276193 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 649.1080346800 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= 1.09D-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 0.000162 -0.000005 0.000329 Ang= 0.04 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) = -500.490584548 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 0.000053606 -0.000053262 -0.000046636 2 6 0.000032830 0.000013392 0.000075951 3 6 -0.000022309 -0.000001080 -0.000026636 4 6 -0.000016179 0.000008844 0.000042737 5 6 0.000069764 -0.000035205 0.000022810 6 6 0.000031022 0.000033897 0.000003992 7 1 -0.000005999 -0.000000591 -0.000001843 8 1 -0.000018125 0.000002028 -0.000007288 9 1 -0.000005629 0.000000778 0.000011235 10 1 0.000003835 0.000005207 -0.000012405 11 1 -0.000034939 -0.000012419 -0.000013793 12 1 -0.000019485 0.000001951 -0.000006889 13 1 -0.000005011 0.000012011 0.000005047 14 1 0.000011435 0.000001503 -0.000000619 15 6 -0.000006803 -0.000001244 -0.000148581 16 6 -0.000116555 -0.000049984 0.000011051 17 6 -0.000034607 -0.000063443 -0.000075889 18 1 0.000001653 0.000016662 -0.000019180 19 1 0.000003004 -0.000007209 -0.000017180 20 8 -0.000020507 0.000104408 0.000104054 21 8 0.000115829 0.000019153 0.000077219 22 1 0.000023427 0.000003233 0.000041768 23 1 -0.000040257 0.000001370 -0.000018924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148581 RMS 0.000042841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060478 RMS 0.000016920 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 --- -0.03931 0.00085 0.00159 0.00329 0.00486 Eigenvalues --- 0.01409 0.01419 0.01572 0.01578 0.02169 Eigenvalues --- 0.02370 0.02466 0.02494 0.02913 0.03019 Eigenvalues --- 0.03631 0.04065 0.04249 0.04569 0.04682 Eigenvalues --- 0.04793 0.05210 0.05539 0.05895 0.07104 Eigenvalues --- 0.07309 0.08338 0.08370 0.08537 0.08924 Eigenvalues --- 0.09932 0.10334 0.10452 0.11584 0.11758 Eigenvalues --- 0.11815 0.13055 0.14745 0.18352 0.18467 Eigenvalues --- 0.24443 0.25083 0.26107 0.27400 0.28380 Eigenvalues --- 0.32087 0.32230 0.32325 0.32457 0.32656 Eigenvalues --- 0.33209 0.33522 0.34761 0.35255 0.35370 Eigenvalues --- 0.35484 0.35664 0.36238 0.36271 0.37584 Eigenvalues --- 0.39143 0.41045 0.43952 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 -0.60345 -0.58327 -0.15166 0.14865 0.13011 D76 R17 D1 D11 D47 1 -0.12666 0.12308 0.11136 -0.10831 -0.10752 RFO step: Lambda0=1.284259883D-07 Lambda=-4.93623600D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506200 RMS(Int)= 0.00003211 Iteration 2 RMS(Cart)= 0.00003864 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61316 -0.00006 0.00000 -0.00003 -0.00003 2.61313 R2 2.66727 0.00002 0.00000 -0.00006 -0.00006 2.66721 R3 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05426 R4 2.86226 0.00000 0.00000 0.00003 0.00004 2.86230 R5 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R6 4.34772 0.00005 0.00000 -0.00150 -0.00150 4.34622 R7 2.94351 0.00000 0.00000 0.00003 0.00003 2.94354 R8 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07627 R9 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R10 2.86240 -0.00004 0.00000 -0.00025 -0.00025 2.86215 R11 2.07629 0.00000 0.00000 0.00001 0.00001 2.07630 R12 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07552 R13 2.61296 -0.00002 0.00000 0.00001 0.00001 2.61297 R14 2.05780 -0.00001 0.00000 -0.00004 -0.00004 2.05777 R15 4.35164 0.00005 0.00000 -0.00168 -0.00168 4.34996 R16 2.05431 0.00000 0.00000 -0.00004 -0.00004 2.05427 R17 2.61393 -0.00003 0.00000 0.00044 0.00044 2.61437 R18 2.63158 0.00003 0.00000 0.00087 0.00088 2.63245 R19 2.04361 -0.00003 0.00000 -0.00003 -0.00003 2.04358 R20 2.63161 -0.00005 0.00000 0.00048 0.00048 2.63209 R21 2.04340 0.00000 0.00000 0.00014 0.00014 2.04354 R22 2.06686 -0.00002 0.00000 -0.00036 -0.00036 2.06650 R23 2.08704 0.00001 0.00000 0.00027 0.00027 2.08731 R24 2.68495 -0.00006 0.00000 -0.00079 -0.00079 2.68415 R25 2.68471 0.00000 0.00000 -0.00024 -0.00024 2.68446 A1 2.06889 0.00001 0.00000 -0.00001 -0.00001 2.06888 A2 2.09675 -0.00001 0.00000 -0.00006 -0.00006 2.09669 A3 2.09034 -0.00001 0.00000 -0.00010 -0.00010 2.09025 A4 2.10594 0.00000 0.00000 0.00008 0.00008 2.10602 A5 2.07690 -0.00001 0.00000 0.00002 0.00001 2.07692 A6 1.69904 0.00001 0.00000 -0.00026 -0.00026 1.69878 A7 2.02362 0.00001 0.00000 -0.00006 -0.00006 2.02357 A8 1.64402 -0.00001 0.00000 0.00014 0.00014 1.64416 A9 1.73619 0.00000 0.00000 0.00003 0.00003 1.73622 A10 1.96921 -0.00001 0.00000 -0.00002 -0.00003 1.96918 A11 1.88608 0.00000 0.00000 -0.00014 -0.00013 1.88595 A12 1.92264 0.00001 0.00000 0.00007 0.00007 1.92271 A13 1.90568 0.00001 0.00000 0.00000 0.00000 1.90567 A14 1.93657 0.00000 0.00000 0.00006 0.00006 1.93663 A15 1.83824 0.00000 0.00000 0.00003 0.00003 1.83827 A16 1.96928 0.00000 0.00000 -0.00009 -0.00009 1.96919 A17 1.90554 0.00000 0.00000 0.00009 0.00009 1.90563 A18 1.93666 0.00000 0.00000 0.00002 0.00002 1.93668 A19 1.88583 0.00000 0.00000 0.00015 0.00015 1.88598 A20 1.92287 -0.00001 0.00000 -0.00015 -0.00015 1.92272 A21 1.83822 0.00000 0.00000 -0.00001 -0.00001 1.83822 A22 2.10627 0.00000 0.00000 -0.00007 -0.00007 2.10620 A23 2.02353 0.00000 0.00000 0.00019 0.00019 2.02372 A24 1.64318 0.00000 0.00000 0.00061 0.00061 1.64378 A25 2.07699 0.00000 0.00000 0.00002 0.00002 2.07700 A26 1.69795 0.00002 0.00000 -0.00006 -0.00006 1.69789 A27 1.73740 -0.00002 0.00000 -0.00089 -0.00089 1.73651 A28 2.06914 -0.00001 0.00000 -0.00012 -0.00011 2.06902 A29 2.09029 0.00001 0.00000 -0.00005 -0.00006 2.09023 A30 2.09664 0.00000 0.00000 0.00002 0.00002 2.09667 A31 1.86869 0.00001 0.00000 0.00002 0.00002 1.86871 A32 1.78529 0.00001 0.00000 -0.00056 -0.00055 1.78474 A33 1.54688 -0.00002 0.00000 -0.00035 -0.00035 1.54653 A34 1.90226 -0.00004 0.00000 -0.00097 -0.00099 1.90127 A35 2.22023 0.00002 0.00000 0.00049 0.00049 2.22072 A36 2.03166 0.00002 0.00000 0.00102 0.00103 2.03269 A37 1.86805 -0.00002 0.00000 0.00001 0.00001 1.86806 A38 1.78631 -0.00001 0.00000 -0.00200 -0.00199 1.78432 A39 1.54448 0.00002 0.00000 0.00113 0.00112 1.54560 A40 1.90191 0.00003 0.00000 -0.00036 -0.00038 1.90153 A41 2.22130 0.00000 0.00000 -0.00012 -0.00012 2.22118 A42 2.03220 -0.00002 0.00000 0.00086 0.00087 2.03307 A43 1.92931 0.00001 0.00000 0.00089 0.00089 1.93020 A44 1.91217 0.00000 0.00000 0.00020 0.00022 1.91238 A45 1.91238 -0.00003 0.00000 -0.00025 -0.00024 1.91214 A46 1.91791 0.00001 0.00000 0.00002 0.00003 1.91794 A47 1.91782 0.00002 0.00000 0.00009 0.00011 1.91792 A48 1.87341 -0.00001 0.00000 -0.00101 -0.00106 1.87235 A49 1.84887 0.00001 0.00000 -0.00184 -0.00191 1.84696 A50 1.84906 -0.00001 0.00000 -0.00221 -0.00228 1.84679 D1 0.58094 0.00001 0.00000 0.00029 0.00029 0.58123 D2 -2.98791 0.00002 0.00000 0.00038 0.00038 -2.98753 D3 -1.15278 0.00002 0.00000 0.00026 0.00026 -1.15252 D4 -2.80962 -0.00001 0.00000 -0.00049 -0.00049 -2.81011 D5 -0.09529 0.00000 0.00000 -0.00040 -0.00040 -0.09569 D6 1.73984 0.00000 0.00000 -0.00052 -0.00052 1.73933 D7 0.00024 -0.00001 0.00000 -0.00076 -0.00076 -0.00052 D8 2.89415 -0.00002 0.00000 -0.00142 -0.00142 2.89274 D9 -2.89332 0.00001 0.00000 0.00001 0.00001 -2.89331 D10 0.00059 0.00000 0.00000 -0.00065 -0.00065 -0.00005 D11 -0.55160 0.00000 0.00000 0.00107 0.00107 -0.55054 D12 1.55713 0.00000 0.00000 0.00095 0.00095 1.55808 D13 -2.72637 0.00000 0.00000 0.00095 0.00095 -2.72542 D14 3.00484 0.00000 0.00000 0.00096 0.00096 3.00580 D15 -1.16961 -0.00001 0.00000 0.00085 0.00085 -1.16876 D16 0.83007 -0.00001 0.00000 0.00084 0.00084 0.83092 D17 1.21297 0.00000 0.00000 0.00087 0.00087 1.21384 D18 -2.96148 0.00000 0.00000 0.00075 0.00075 -2.96073 D19 -0.96180 0.00000 0.00000 0.00075 0.00075 -0.96105 D20 0.99527 -0.00001 0.00000 0.00110 0.00110 0.99637 D21 -1.00379 0.00003 0.00000 0.00242 0.00243 -1.00136 D22 -3.04143 0.00001 0.00000 0.00150 0.00150 -3.03994 D23 -1.12827 -0.00001 0.00000 0.00103 0.00103 -1.12725 D24 -3.12734 0.00003 0.00000 0.00235 0.00236 -3.12497 D25 1.11821 0.00001 0.00000 0.00142 0.00143 1.11963 D26 3.10950 -0.00001 0.00000 0.00105 0.00105 3.11055 D27 1.11044 0.00002 0.00000 0.00237 0.00238 1.11282 D28 -0.92721 0.00000 0.00000 0.00145 0.00145 -0.92576 D29 0.00187 -0.00001 0.00000 -0.00179 -0.00179 0.00008 D30 2.09902 0.00000 0.00000 -0.00160 -0.00160 2.09743 D31 -2.16569 0.00000 0.00000 -0.00154 -0.00154 -2.16724 D32 -2.09565 0.00000 0.00000 -0.00160 -0.00160 -2.09725 D33 0.00150 0.00001 0.00000 -0.00141 -0.00141 0.00009 D34 2.01997 0.00001 0.00000 -0.00135 -0.00135 2.01862 D35 2.16902 0.00000 0.00000 -0.00167 -0.00167 2.16734 D36 -2.01702 0.00001 0.00000 -0.00148 -0.00148 -2.01850 D37 0.00145 0.00001 0.00000 -0.00142 -0.00142 0.00003 D38 0.54865 0.00001 0.00000 0.00153 0.00153 0.55018 D39 -3.00696 0.00002 0.00000 0.00188 0.00188 -3.00508 D40 -1.21418 -0.00001 0.00000 0.00123 0.00123 -1.21295 D41 -1.55977 0.00000 0.00000 0.00136 0.00136 -1.55841 D42 1.16780 0.00001 0.00000 0.00172 0.00172 1.16952 D43 2.96058 -0.00002 0.00000 0.00107 0.00107 2.96165 D44 2.72377 0.00001 0.00000 0.00137 0.00137 2.72514 D45 -0.83184 0.00002 0.00000 0.00173 0.00173 -0.83011 D46 0.96094 -0.00001 0.00000 0.00107 0.00107 0.96202 D47 -0.58025 -0.00001 0.00000 -0.00019 -0.00019 -0.58044 D48 2.80995 0.00000 0.00000 0.00048 0.00048 2.81043 D49 2.98779 -0.00001 0.00000 -0.00060 -0.00060 2.98719 D50 0.09480 0.00000 0.00000 0.00007 0.00007 0.09488 D51 1.15187 0.00001 0.00000 0.00048 0.00048 1.15235 D52 -1.74112 0.00002 0.00000 0.00115 0.00115 -1.73997 D53 1.12595 0.00000 0.00000 0.00086 0.00087 1.12682 D54 3.12482 0.00002 0.00000 -0.00041 -0.00042 3.12440 D55 -1.12064 0.00000 0.00000 0.00058 0.00057 -1.12007 D56 -0.99758 0.00000 0.00000 0.00083 0.00083 -0.99675 D57 1.00129 0.00002 0.00000 -0.00045 -0.00046 1.00083 D58 3.03901 0.00000 0.00000 0.00054 0.00054 3.03954 D59 -3.11190 0.00000 0.00000 0.00105 0.00105 -3.11085 D60 -1.11303 0.00002 0.00000 -0.00023 -0.00024 -1.11327 D61 0.92469 0.00000 0.00000 0.00076 0.00076 0.92544 D62 0.00136 0.00000 0.00000 -0.00113 -0.00113 0.00023 D63 -1.91829 0.00001 0.00000 0.00133 0.00133 -1.91696 D64 1.77202 0.00001 0.00000 0.00033 0.00033 1.77234 D65 1.92029 0.00000 0.00000 -0.00220 -0.00220 1.91809 D66 0.00065 0.00001 0.00000 0.00026 0.00026 0.00091 D67 -2.59224 0.00001 0.00000 -0.00074 -0.00074 -2.59297 D68 -1.77255 0.00001 0.00000 -0.00091 -0.00092 -1.77347 D69 2.59099 0.00002 0.00000 0.00155 0.00154 2.59253 D70 -0.00190 0.00002 0.00000 0.00054 0.00054 -0.00135 D71 2.15165 0.00002 0.00000 0.01060 0.01059 2.16225 D72 0.17734 0.00002 0.00000 0.01121 0.01120 0.18854 D73 -2.47981 0.00001 0.00000 0.01018 0.01018 -2.46962 D74 -2.15233 -0.00002 0.00000 -0.01050 -0.01049 -2.16282 D75 -0.17838 -0.00004 0.00000 -0.01157 -0.01156 -0.18994 D76 2.48122 -0.00002 0.00000 -0.01098 -0.01098 2.47024 D77 -2.36134 0.00000 0.00000 -0.01769 -0.01769 -2.37903 D78 1.79890 -0.00002 0.00000 -0.01894 -0.01895 1.77995 D79 -0.28608 -0.00004 0.00000 -0.01846 -0.01846 -0.30455 D80 2.36162 0.00003 0.00000 0.01809 0.01808 2.37970 D81 -1.79854 0.00003 0.00000 0.01910 0.01910 -1.77944 D82 0.28650 0.00005 0.00000 0.01857 0.01857 0.30507 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.034831 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-2.409667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879156 -0.705446 1.481193 2 6 0 1.133774 -1.365406 0.293007 3 6 0 2.083847 -0.776895 -0.729350 4 6 0 2.083230 0.780761 -0.728513 5 6 0 1.132824 1.367398 0.294501 6 6 0 0.878364 0.705979 1.481809 7 1 0 0.460806 -1.245674 2.326684 8 1 0 0.994425 -2.444452 0.248116 9 1 0 3.096163 -1.137713 -0.500864 10 1 0 3.095310 1.142094 -0.499727 11 1 0 0.991976 2.446274 0.250452 12 1 0 0.459360 1.244986 2.327762 13 1 0 1.853630 1.174160 -1.727928 14 1 0 1.854581 -1.169348 -1.729212 15 6 0 -0.758272 -0.692233 -0.827992 16 6 0 -0.759895 0.691232 -0.827619 17 6 0 -2.558450 -0.002645 0.321327 18 1 0 -2.798586 -0.003326 1.388177 19 1 0 -3.481880 -0.002988 -0.284740 20 8 0 -1.775150 -1.145682 0.009198 21 8 0 -1.776846 1.142123 0.010548 22 1 0 -0.476707 -1.346077 -1.642039 23 1 0 -0.478872 1.346559 -1.640632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382809 0.000000 3 C 2.518509 1.514662 0.000000 4 C 2.922568 2.559493 1.557657 0.000000 5 C 2.401930 2.732805 2.559436 1.514586 0.000000 6 C 1.411425 2.401899 2.922555 2.518495 1.382724 7 H 1.087069 2.145475 3.491900 4.009106 3.377799 8 H 2.134925 1.088932 2.218790 3.541370 3.814644 9 H 3.005083 2.129095 1.098717 2.181376 3.280684 10 H 3.499826 3.280794 2.181353 1.098731 2.129063 11 H 3.385379 3.814555 3.541330 2.218816 1.088923 12 H 2.167278 3.377753 4.009102 3.491887 2.145388 13 H 3.844603 3.324420 2.203808 1.098321 2.155718 14 H 3.387234 2.155776 1.098319 2.203771 3.324369 15 C 2.830844 2.299922 2.845091 3.202146 3.013024 16 C 3.157184 3.011901 3.201863 2.846260 2.301899 17 C 3.695450 3.935789 4.822272 4.822974 3.937415 18 H 3.745319 4.303269 5.377778 5.378411 4.304765 19 H 4.757163 4.847086 5.636837 5.637522 4.848606 20 O 3.066906 2.930983 3.946304 4.375214 3.853996 21 O 3.553963 3.852168 4.374361 3.946768 2.932159 22 H 3.464584 2.517623 2.777302 3.451267 3.701854 23 H 3.975016 3.700587 3.450655 2.777850 2.518479 6 7 8 9 10 6 C 0.000000 7 H 2.167283 0.000000 8 H 3.385362 2.458101 0.000000 9 H 3.499832 3.866754 2.585700 0.000000 10 H 3.005250 4.542097 4.223304 2.279807 0.000000 11 H 2.134895 4.268883 4.890727 4.223393 2.586053 12 H 1.087074 2.490661 4.268861 4.542148 3.866977 13 H 3.387144 4.922950 4.211572 2.897297 1.746789 14 H 3.844542 4.289373 2.505112 1.746816 2.897206 15 C 3.157333 3.427014 2.701893 3.893859 4.280491 16 C 2.831532 3.897608 3.750648 4.280303 3.895304 17 C 3.696019 3.831773 4.311693 5.825721 5.826624 18 H 3.745910 3.612183 4.652501 6.293122 6.293980 19 H 4.757632 4.889641 5.126596 6.678695 6.679586 20 O 3.555048 3.221838 3.068294 4.897950 5.405025 21 O 3.066753 4.009133 4.538711 5.404203 4.898804 22 H 3.975622 4.079188 2.635023 3.756474 4.500575 23 H 3.464401 4.831383 4.484388 4.500173 3.757425 11 12 13 14 15 11 H 0.000000 12 H 2.458046 0.000000 13 H 2.504938 4.289246 0.000000 14 H 4.211399 4.922874 2.343509 0.000000 15 C 3.751885 3.897978 3.333968 2.804788 0.000000 16 C 2.703972 3.427778 2.806117 3.333184 1.383466 17 C 4.313670 3.832694 5.005074 5.004073 2.244350 18 H 4.654387 3.613215 5.721862 5.720987 3.090126 19 H 5.128422 4.890398 5.651207 5.650196 2.861507 20 O 4.540632 4.010495 4.644063 4.024621 1.393034 21 O 3.069974 3.221907 4.025380 4.642943 2.259536 22 H 4.485586 4.832096 3.433576 2.339602 1.081417 23 H 2.636089 4.079063 2.340493 3.432584 2.212492 16 17 18 19 20 16 C 0.000000 17 C 2.244179 0.000000 18 H 3.090053 1.093543 0.000000 19 H 2.861095 1.104555 1.807082 0.000000 20 O 2.259482 1.420394 2.062519 2.074869 0.000000 21 O 1.392844 1.420557 2.062491 2.074998 2.287806 22 H 2.212261 3.161213 4.046766 3.560507 2.110141 23 H 1.081396 3.161373 4.046845 3.560587 3.257843 21 22 23 21 O 0.000000 22 H 3.257689 0.000000 23 H 2.110196 2.692637 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 -0.813253 0.704448 1.467250 2 6 0 -1.101849 1.366208 0.287866 3 6 0 -2.082155 0.780049 -0.706930 4 6 0 -2.083281 -0.777607 -0.708054 5 6 0 -1.103956 -1.366596 0.285922 6 6 0 -0.814045 -0.706976 1.466083 7 1 0 -0.369682 1.243134 2.300786 8 1 0 -0.962651 2.445156 0.240254 9 1 0 -3.086927 1.141685 -0.448410 10 1 0 -3.088627 -1.138121 -0.450142 11 1 0 -0.965684 -2.445569 0.236417 12 1 0 -0.371031 -1.247526 2.298714 13 1 0 -1.883528 -1.169977 -1.714260 14 1 0 -1.881856 1.173530 -1.712593 15 6 0 0.755753 0.692394 -0.888965 16 6 0 0.755816 -0.691072 -0.890367 17 6 0 2.588069 -0.000641 0.206217 18 1 0 2.859382 -0.001589 1.265568 19 1 0 3.493334 -0.000535 -0.426664 20 8 0 1.797252 1.143654 -0.081386 21 8 0 1.796392 -1.144151 -0.082940 22 1 0 0.451184 1.347587 -1.693591 23 1 0 0.450334 -1.345048 -1.695607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536938 0.9991012 0.9274385 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 649.1602835107 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= 1.09D-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 0.000290 0.000055 -0.000073 Ang= 0.03 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) = -500.490586350 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 -0.000000384 -0.000001993 0.000002283 2 6 0.000008907 0.000004168 -0.000006827 3 6 0.000001791 -0.000000603 0.000004284 4 6 0.000005917 -0.000005092 -0.000006270 5 6 -0.000017601 -0.000002306 -0.000006952 6 6 0.000015463 -0.000004299 0.000009006 7 1 0.000000507 -0.000001283 0.000000347 8 1 -0.000006130 0.000001796 0.000001046 9 1 0.000001507 0.000002605 -0.000001349 10 1 -0.000000085 -0.000000770 -0.000002129 11 1 -0.000002467 0.000001479 0.000000634 12 1 0.000000772 -0.000000334 0.000000504 13 1 -0.000001485 -0.000001944 -0.000001515 14 1 0.000000783 -0.000002847 -0.000001226 15 6 -0.000060148 0.000046624 0.000021489 16 6 0.000052161 -0.000025154 0.000037261 17 6 0.000026653 0.000040392 -0.000020036 18 1 0.000012707 -0.000004699 0.000001215 19 1 -0.000003112 0.000004969 0.000011411 20 8 0.000030441 -0.000049270 -0.000011529 21 8 -0.000050898 0.000000073 -0.000029028 22 1 -0.000000368 -0.000003207 -0.000002637 23 1 -0.000014931 0.000001696 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060148 RMS 0.000017984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031674 RMS 0.000006665 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 --- -0.03915 0.00066 0.00196 0.00317 0.00471 Eigenvalues --- 0.01408 0.01418 0.01566 0.01576 0.02169 Eigenvalues --- 0.02368 0.02465 0.02494 0.02914 0.03019 Eigenvalues --- 0.03631 0.04065 0.04249 0.04569 0.04682 Eigenvalues --- 0.04792 0.05207 0.05534 0.05892 0.07104 Eigenvalues --- 0.07309 0.08338 0.08370 0.08537 0.08923 Eigenvalues --- 0.09930 0.10334 0.10448 0.11584 0.11757 Eigenvalues --- 0.11815 0.13051 0.14741 0.18349 0.18464 Eigenvalues --- 0.24440 0.25081 0.26058 0.27390 0.28336 Eigenvalues --- 0.32087 0.32229 0.32314 0.32393 0.32646 Eigenvalues --- 0.33208 0.33522 0.34760 0.35254 0.35369 Eigenvalues --- 0.35483 0.35664 0.36236 0.36269 0.37583 Eigenvalues --- 0.39137 0.41022 0.43949 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 -0.60268 -0.58390 -0.15142 0.14868 0.13022 D76 R17 D1 D11 D47 1 -0.12709 0.12282 0.11160 -0.10948 -0.10749 RFO step: Lambda0=5.047132851D-12 Lambda=-3.55248403D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100063 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00000 0.00000 -0.00008 -0.00008 2.61305 R2 2.66721 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05426 0.00000 0.00000 0.00002 0.00002 2.05428 R4 2.86230 0.00000 0.00000 -0.00007 -0.00007 2.86222 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 4.34622 0.00001 0.00000 0.00216 0.00216 4.34838 R7 2.94354 -0.00001 0.00000 0.00002 0.00002 2.94356 R8 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R9 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R10 2.86215 0.00001 0.00000 0.00010 0.00010 2.86225 R11 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.61297 0.00001 0.00000 0.00009 0.00009 2.61307 R14 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R15 4.34996 0.00000 0.00000 -0.00200 -0.00200 4.34796 R16 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R17 2.61437 -0.00001 0.00000 -0.00016 -0.00016 2.61421 R18 2.63245 -0.00003 0.00000 -0.00041 -0.00041 2.63204 R19 2.04358 0.00000 0.00000 -0.00002 -0.00002 2.04356 R20 2.63209 0.00000 0.00000 0.00008 0.00008 2.63217 R21 2.04354 0.00000 0.00000 0.00001 0.00001 2.04355 R22 2.06650 0.00000 0.00000 0.00005 0.00005 2.06655 R23 2.08731 0.00000 0.00000 -0.00005 -0.00005 2.08726 R24 2.68415 0.00002 0.00000 0.00030 0.00030 2.68445 R25 2.68446 -0.00003 0.00000 -0.00012 -0.00012 2.68434 A1 2.06888 0.00000 0.00000 0.00008 0.00009 2.06896 A2 2.09669 0.00000 0.00000 -0.00003 -0.00003 2.09666 A3 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09023 A4 2.10602 0.00000 0.00000 0.00012 0.00012 2.10614 A5 2.07692 0.00000 0.00000 0.00002 0.00002 2.07694 A6 1.69878 0.00000 0.00000 -0.00035 -0.00035 1.69843 A7 2.02357 0.00000 0.00000 0.00013 0.00013 2.02370 A8 1.64416 0.00000 0.00000 -0.00032 -0.00032 1.64384 A9 1.73622 0.00000 0.00000 0.00004 0.00004 1.73626 A10 1.96918 0.00000 0.00000 -0.00003 -0.00003 1.96916 A11 1.88595 0.00000 0.00000 0.00007 0.00007 1.88602 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92272 A13 1.90567 0.00000 0.00000 -0.00005 -0.00005 1.90562 A14 1.93663 0.00000 0.00000 0.00005 0.00005 1.93668 A15 1.83827 0.00000 0.00000 -0.00005 -0.00005 1.83823 A16 1.96919 0.00000 0.00000 -0.00001 -0.00001 1.96918 A17 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A18 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93666 A19 1.88598 0.00000 0.00000 -0.00006 -0.00006 1.88592 A20 1.92272 0.00000 0.00000 0.00005 0.00005 1.92277 A21 1.83822 0.00000 0.00000 0.00006 0.00006 1.83827 A22 2.10620 0.00000 0.00000 -0.00021 -0.00021 2.10598 A23 2.02372 0.00000 0.00000 -0.00003 -0.00003 2.02369 A24 1.64378 0.00000 0.00000 0.00025 0.00025 1.64403 A25 2.07700 0.00000 0.00000 -0.00005 -0.00005 2.07695 A26 1.69789 0.00000 0.00000 0.00069 0.00069 1.69858 A27 1.73651 0.00000 0.00000 -0.00025 -0.00025 1.73626 A28 2.06902 0.00000 0.00000 -0.00012 -0.00012 2.06890 A29 2.09023 0.00000 0.00000 0.00002 0.00002 2.09025 A30 2.09667 0.00000 0.00000 0.00004 0.00004 2.09670 A31 1.86871 0.00000 0.00000 -0.00040 -0.00040 1.86831 A32 1.78474 -0.00001 0.00000 0.00010 0.00010 1.78484 A33 1.54653 0.00000 0.00000 -0.00051 -0.00051 1.54603 A34 1.90127 0.00002 0.00000 0.00032 0.00032 1.90159 A35 2.22072 0.00000 0.00000 0.00017 0.00017 2.22089 A36 2.03269 -0.00001 0.00000 -0.00004 -0.00004 2.03265 A37 1.86806 0.00000 0.00000 0.00041 0.00041 1.86848 A38 1.78432 0.00001 0.00000 0.00052 0.00052 1.78483 A39 1.54560 0.00000 0.00000 0.00043 0.00043 1.54603 A40 1.90153 0.00000 0.00000 0.00001 0.00001 1.90154 A41 2.22118 0.00000 0.00000 -0.00029 -0.00029 2.22089 A42 2.03307 -0.00001 0.00000 -0.00046 -0.00046 2.03260 A43 1.93020 0.00000 0.00000 -0.00017 -0.00017 1.93003 A44 1.91238 -0.00001 0.00000 -0.00026 -0.00026 1.91212 A45 1.91214 -0.00001 0.00000 0.00009 0.00009 1.91223 A46 1.91794 0.00000 0.00000 0.00005 0.00005 1.91799 A47 1.91792 0.00000 0.00000 0.00004 0.00004 1.91797 A48 1.87235 0.00002 0.00000 0.00026 0.00026 1.87261 A49 1.84696 -0.00003 0.00000 0.00022 0.00022 1.84719 A50 1.84679 -0.00001 0.00000 0.00044 0.00043 1.84722 D1 0.58123 0.00000 0.00000 -0.00035 -0.00035 0.58088 D2 -2.98753 0.00000 0.00000 0.00039 0.00039 -2.98714 D3 -1.15252 0.00000 0.00000 0.00022 0.00022 -1.15229 D4 -2.81011 0.00000 0.00000 -0.00015 -0.00015 -2.81027 D5 -0.09569 0.00000 0.00000 0.00058 0.00058 -0.09511 D6 1.73933 0.00000 0.00000 0.00042 0.00042 1.73975 D7 -0.00052 0.00000 0.00000 0.00046 0.00046 -0.00006 D8 2.89274 0.00000 0.00000 0.00020 0.00020 2.89294 D9 -2.89331 0.00000 0.00000 0.00027 0.00027 -2.89304 D10 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D11 -0.55054 -0.00001 0.00000 0.00051 0.00051 -0.55002 D12 1.55808 0.00000 0.00000 0.00048 0.00048 1.55857 D13 -2.72542 0.00000 0.00000 0.00047 0.00047 -2.72496 D14 3.00580 0.00000 0.00000 -0.00018 -0.00018 3.00563 D15 -1.16876 0.00000 0.00000 -0.00021 -0.00021 -1.16897 D16 0.83092 0.00000 0.00000 -0.00022 -0.00022 0.83069 D17 1.21384 0.00000 0.00000 -0.00008 -0.00008 1.21376 D18 -2.96073 0.00000 0.00000 -0.00011 -0.00011 -2.96084 D19 -0.96105 0.00000 0.00000 -0.00012 -0.00012 -0.96117 D20 0.99637 0.00000 0.00000 0.00040 0.00040 0.99677 D21 -1.00136 -0.00001 0.00000 0.00015 0.00015 -1.00121 D22 -3.03994 0.00000 0.00000 0.00031 0.00031 -3.03963 D23 -1.12725 0.00000 0.00000 0.00040 0.00040 -1.12685 D24 -3.12497 -0.00001 0.00000 0.00016 0.00016 -3.12482 D25 1.11963 0.00000 0.00000 0.00031 0.00031 1.11995 D26 3.11055 0.00000 0.00000 0.00033 0.00033 3.11088 D27 1.11282 -0.00001 0.00000 0.00009 0.00009 1.11291 D28 -0.92576 0.00000 0.00000 0.00024 0.00024 -0.92551 D29 0.00008 0.00000 0.00000 -0.00070 -0.00070 -0.00062 D30 2.09743 0.00000 0.00000 -0.00079 -0.00079 2.09664 D31 -2.16724 0.00000 0.00000 -0.00074 -0.00074 -2.16798 D32 -2.09725 0.00000 0.00000 -0.00074 -0.00074 -2.09799 D33 0.00009 0.00000 0.00000 -0.00083 -0.00083 -0.00074 D34 2.01862 0.00000 0.00000 -0.00078 -0.00078 2.01784 D35 2.16734 0.00000 0.00000 -0.00068 -0.00068 2.16667 D36 -2.01850 0.00000 0.00000 -0.00077 -0.00077 -2.01927 D37 0.00003 0.00000 0.00000 -0.00072 -0.00072 -0.00069 D38 0.55018 0.00000 0.00000 0.00081 0.00081 0.55099 D39 -3.00508 0.00000 0.00000 0.00006 0.00006 -3.00502 D40 -1.21295 0.00000 0.00000 -0.00011 -0.00011 -1.21306 D41 -1.55841 0.00000 0.00000 0.00088 0.00088 -1.55753 D42 1.16952 0.00000 0.00000 0.00012 0.00012 1.16964 D43 2.96165 0.00000 0.00000 -0.00005 -0.00005 2.96160 D44 2.72514 0.00000 0.00000 0.00082 0.00082 2.72596 D45 -0.83011 0.00000 0.00000 0.00006 0.00006 -0.83005 D46 0.96202 0.00000 0.00000 -0.00010 -0.00010 0.96191 D47 -0.58044 0.00000 0.00000 -0.00067 -0.00067 -0.58111 D48 2.81043 0.00000 0.00000 -0.00040 -0.00040 2.81003 D49 2.98719 0.00000 0.00000 0.00011 0.00011 2.98730 D50 0.09488 0.00000 0.00000 0.00037 0.00037 0.09525 D51 1.15235 0.00000 0.00000 0.00000 0.00000 1.15235 D52 -1.73997 0.00000 0.00000 0.00027 0.00027 -1.73970 D53 1.12682 0.00000 0.00000 0.00046 0.00046 1.12728 D54 3.12440 0.00001 0.00000 0.00086 0.00086 3.12526 D55 -1.12007 0.00000 0.00000 0.00052 0.00052 -1.11955 D56 -0.99675 0.00000 0.00000 0.00052 0.00052 -0.99623 D57 1.00083 0.00001 0.00000 0.00091 0.00091 1.00175 D58 3.03954 0.00000 0.00000 0.00058 0.00058 3.04012 D59 -3.11085 0.00000 0.00000 0.00045 0.00045 -3.11041 D60 -1.11327 0.00001 0.00000 0.00084 0.00084 -1.11243 D61 0.92544 0.00000 0.00000 0.00051 0.00051 0.92595 D62 0.00023 0.00000 0.00000 -0.00053 -0.00053 -0.00031 D63 -1.91696 -0.00001 0.00000 -0.00133 -0.00133 -1.91829 D64 1.77234 0.00001 0.00000 0.00026 0.00026 1.77260 D65 1.91809 0.00000 0.00000 -0.00047 -0.00047 1.91763 D66 0.00091 -0.00001 0.00000 -0.00126 -0.00126 -0.00035 D67 -2.59297 0.00000 0.00000 0.00032 0.00032 -2.59265 D68 -1.77347 0.00000 0.00000 0.00040 0.00040 -1.77307 D69 2.59253 -0.00001 0.00000 -0.00039 -0.00039 2.59214 D70 -0.00135 0.00001 0.00000 0.00119 0.00119 -0.00016 D71 2.16225 0.00001 0.00000 -0.00140 -0.00140 2.16085 D72 0.18854 0.00000 0.00000 -0.00112 -0.00112 0.18743 D73 -2.46962 0.00000 0.00000 -0.00194 -0.00194 -2.47156 D74 -2.16282 0.00001 0.00000 0.00235 0.00235 -2.16047 D75 -0.18994 0.00001 0.00000 0.00306 0.00306 -0.18688 D76 2.47024 0.00000 0.00000 0.00171 0.00171 2.47196 D77 -2.37903 0.00000 0.00000 0.00291 0.00292 -2.37611 D78 1.77995 0.00001 0.00000 0.00327 0.00327 1.78322 D79 -0.30455 0.00000 0.00000 0.00303 0.00303 -0.30152 D80 2.37970 -0.00001 0.00000 -0.00387 -0.00387 2.37583 D81 -1.77944 -0.00002 0.00000 -0.00400 -0.00400 -1.78344 D82 0.30507 -0.00001 0.00000 -0.00376 -0.00376 0.30131 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006414 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-1.776326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878932 -0.705776 1.481130 2 6 0 1.134221 -1.365724 0.293134 3 6 0 2.084091 -0.776910 -0.729181 4 6 0 2.083071 0.780757 -0.728178 5 6 0 1.131801 1.367049 0.294307 6 6 0 0.877641 0.705654 1.481751 7 1 0 0.460605 -1.246148 2.326553 8 1 0 0.994908 -2.444765 0.248152 9 1 0 3.096542 -1.137442 -0.500805 10 1 0 3.094883 1.142310 -0.498592 11 1 0 0.990675 2.445892 0.250228 12 1 0 0.458294 1.244533 2.327620 13 1 0 1.854072 1.174184 -1.727717 14 1 0 1.854913 -1.169366 -1.729066 15 6 0 -0.758545 -0.692111 -0.828728 16 6 0 -0.759456 0.691269 -0.828345 17 6 0 -2.557956 -0.001990 0.321743 18 1 0 -2.795192 -0.002398 1.389269 19 1 0 -3.483119 -0.002633 -0.281633 20 8 0 -1.775520 -1.145391 0.008072 21 8 0 -1.777389 1.142708 0.008403 22 1 0 -0.476521 -1.346234 -1.642375 23 1 0 -0.478164 1.346211 -1.641581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.518520 1.514623 0.000000 4 C 2.922460 2.559448 1.557667 0.000000 5 C 2.401894 2.732774 2.559481 1.514638 0.000000 6 C 1.411430 2.401926 2.922625 2.518430 1.382774 7 H 1.087078 2.145425 3.491905 4.009005 3.377769 8 H 2.134893 1.088926 2.218837 3.541371 3.814550 9 H 3.005361 2.129120 1.098724 2.181354 3.280988 10 H 3.499308 3.280436 2.181348 1.098724 2.129057 11 H 3.385353 3.814559 3.541363 2.218847 1.088927 12 H 2.167299 3.377788 4.009175 3.491832 2.145457 13 H 3.844716 3.324629 2.203803 1.098318 2.155794 14 H 3.387155 2.155748 1.098323 2.203817 3.324203 15 C 2.831425 2.301064 2.845643 3.202223 3.012434 16 C 3.157487 3.012466 3.201740 2.845698 2.300843 17 C 3.694820 3.936085 4.822193 4.822256 3.935648 18 H 3.741974 4.301216 5.375417 5.375348 4.300652 19 H 4.757019 4.848526 5.638584 5.638756 4.848218 20 O 3.067455 2.931962 3.946634 4.375023 3.853154 21 O 3.555539 3.853670 4.374927 3.946734 2.931801 22 H 3.464639 2.518148 2.777551 3.451283 3.701261 23 H 3.975385 3.701014 3.450401 2.777403 2.517952 6 7 8 9 10 6 C 0.000000 7 H 2.167288 0.000000 8 H 3.385359 2.458030 0.000000 9 H 3.500150 3.867032 2.585903 0.000000 10 H 3.004761 4.541541 4.223107 2.279754 0.000000 11 H 2.134913 4.268870 4.890659 4.223625 2.586068 12 H 1.087077 2.490681 4.268848 4.542482 3.866462 13 H 3.387273 4.923094 4.211770 2.897008 1.746818 14 H 3.844491 4.289293 2.505124 1.746793 2.897488 15 C 3.157399 3.427694 2.702973 3.894554 4.280537 16 C 2.831402 3.898142 3.751179 4.280208 3.894624 17 C 3.694551 3.831305 4.312240 5.825734 5.825544 18 H 3.741603 3.609103 4.651039 6.290726 6.290259 19 H 4.756828 4.888958 5.128099 6.680401 6.680424 20 O 3.554906 3.222694 3.069411 4.898571 5.404730 21 O 3.067728 4.011117 4.540162 5.404958 4.898579 22 H 3.975445 4.079290 2.635520 3.756801 4.500668 23 H 3.464639 4.831945 4.484700 4.499825 3.756948 11 12 13 14 15 11 H 0.000000 12 H 2.458099 0.000000 13 H 2.504987 4.289394 0.000000 14 H 4.211247 4.922820 2.343550 0.000000 15 C 3.751131 3.897925 3.334217 2.805093 0.000000 16 C 2.702772 3.427700 2.805816 3.332894 1.383381 17 C 4.311615 3.830812 5.004963 5.004198 2.244489 18 H 4.650197 3.608394 5.719755 5.719205 3.089198 19 H 5.127668 4.888594 5.653464 5.652514 2.863214 20 O 4.539580 4.010231 4.644063 4.024707 1.392815 21 O 3.069030 3.222951 4.025246 4.643070 2.259511 22 H 4.484956 4.831854 3.433868 2.339740 1.081404 23 H 2.635475 4.079442 2.340158 3.432059 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244530 0.000000 18 H 3.089208 1.093569 0.000000 19 H 2.863343 1.104531 1.806974 0.000000 20 O 2.259491 1.420550 2.062490 2.075023 0.000000 21 O 1.392886 1.420493 2.062519 2.074956 2.288099 22 H 2.212264 3.161822 4.046355 3.563216 2.109908 23 H 1.081400 3.161933 4.046408 3.563508 3.257693 21 22 23 21 O 0.000000 22 H 3.257630 0.000000 23 H 2.109939 2.692446 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 -0.813733 0.706020 1.466607 2 6 0 -1.103013 1.366427 0.286684 3 6 0 -2.082674 0.778540 -0.707668 4 6 0 -2.082770 -0.779128 -0.707020 5 6 0 -1.102569 -1.366347 0.287216 6 6 0 -0.813462 -0.705410 1.466896 7 1 0 -0.370574 1.245892 2.299606 8 1 0 -0.964275 2.445376 0.237890 9 1 0 -3.087782 1.139757 -0.449840 10 1 0 -3.087735 -1.139997 -0.448151 11 1 0 -0.963579 -2.445283 0.238823 12 1 0 -0.370064 -1.244789 2.300087 13 1 0 -1.883255 -1.172492 -1.712883 14 1 0 -1.882413 1.171058 -1.713720 15 6 0 0.755797 0.691692 -0.889945 16 6 0 0.755701 -0.691688 -0.889876 17 6 0 2.587429 -0.000004 0.207511 18 1 0 2.855642 -0.000014 1.267678 19 1 0 3.494634 0.000103 -0.422542 20 8 0 1.797033 1.144038 -0.083010 21 8 0 1.797229 -1.144061 -0.083211 22 1 0 0.450687 1.346207 -1.694900 23 1 0 0.450373 -1.346239 -1.694715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534406 0.9991004 0.9274685 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 649.1531757920 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= 1.09D-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 0.000507 0.000011 -0.000176 Ang= 0.06 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) = -500.490586529 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 0.000003350 0.000003424 0.000011417 2 6 -0.000005765 -0.000002635 -0.000008746 3 6 0.000002819 0.000002275 -0.000002043 4 6 0.000000598 -0.000001175 0.000001109 5 6 0.000002714 -0.000000530 -0.000006887 6 6 -0.000002345 -0.000005914 0.000004088 7 1 0.000001607 -0.000000106 -0.000000194 8 1 0.000003103 -0.000000839 -0.000000826 9 1 -0.000000460 0.000000836 -0.000000339 10 1 0.000000075 0.000000251 -0.000003449 11 1 -0.000000365 -0.000000367 -0.000000870 12 1 0.000000581 -0.000000466 -0.000000111 13 1 -0.000001951 -0.000000446 -0.000000886 14 1 -0.000000464 0.000000279 -0.000001089 15 6 0.000027191 -0.000024357 -0.000006653 16 6 -0.000010259 0.000029812 0.000001600 17 6 -0.000003573 -0.000017870 0.000014628 18 1 -0.000001699 0.000003187 0.000002762 19 1 0.000004576 -0.000002425 -0.000000649 20 8 -0.000031731 0.000012059 0.000002168 21 8 0.000016240 0.000006663 0.000000077 22 1 0.000004446 0.000000284 0.000000957 23 1 -0.000008688 -0.000001942 -0.000006064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031731 RMS 0.000008518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020546 RMS 0.000003506 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 --- -0.03905 0.00074 0.00167 0.00315 0.00495 Eigenvalues --- 0.01408 0.01419 0.01564 0.01578 0.02174 Eigenvalues --- 0.02369 0.02465 0.02493 0.02924 0.03019 Eigenvalues --- 0.03631 0.04065 0.04249 0.04569 0.04683 Eigenvalues --- 0.04792 0.05206 0.05534 0.05890 0.07104 Eigenvalues --- 0.07309 0.08338 0.08370 0.08537 0.08924 Eigenvalues --- 0.09941 0.10334 0.10452 0.11585 0.11757 Eigenvalues --- 0.11815 0.13052 0.14743 0.18350 0.18466 Eigenvalues --- 0.24439 0.25081 0.26067 0.27391 0.28343 Eigenvalues --- 0.32087 0.32229 0.32317 0.32402 0.32647 Eigenvalues --- 0.33208 0.33522 0.34760 0.35254 0.35369 Eigenvalues --- 0.35483 0.35664 0.36236 0.36270 0.37583 Eigenvalues --- 0.39138 0.41035 0.43951 Eigenvectors required to have negative eigenvalues: R6 R15 D69 D67 D73 1 -0.59889 -0.58710 -0.15181 0.14923 0.12783 D76 R17 D1 D11 D47 1 -0.12529 0.12255 0.11133 -0.10923 -0.10852 RFO step: Lambda0=1.195427202D-09 Lambda=-2.53927297D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023654 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00001 0.00000 0.00002 0.00002 2.61307 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34838 0.00000 0.00000 -0.00005 -0.00005 4.34833 R7 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86225 0.00000 0.00000 -0.00002 -0.00002 2.86223 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R13 2.61307 0.00001 0.00000 -0.00001 -0.00001 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34796 0.00000 0.00000 0.00040 0.00040 4.34836 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61421 0.00002 0.00000 0.00005 0.00005 2.61426 R18 2.63204 0.00002 0.00000 0.00009 0.00009 2.63213 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.63217 0.00000 0.00000 -0.00007 -0.00007 2.63210 R21 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R22 2.06655 0.00000 0.00000 0.00001 0.00001 2.06656 R23 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R24 2.68445 -0.00001 0.00000 -0.00007 -0.00007 2.68438 R25 2.68434 0.00001 0.00000 0.00008 0.00008 2.68443 A1 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A2 2.09666 0.00000 0.00000 0.00001 0.00001 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09025 A4 2.10614 0.00000 0.00000 -0.00005 -0.00005 2.10609 A5 2.07694 0.00000 0.00000 0.00002 0.00002 2.07695 A6 1.69843 0.00000 0.00000 0.00008 0.00008 1.69851 A7 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02367 A8 1.64384 0.00000 0.00000 0.00005 0.00005 1.64389 A9 1.73626 0.00000 0.00000 0.00002 0.00002 1.73628 A10 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A11 1.88602 0.00000 0.00000 -0.00004 -0.00004 1.88598 A12 1.92272 0.00000 0.00000 0.00001 0.00001 1.92273 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A15 1.83823 0.00000 0.00000 0.00002 0.00002 1.83824 A16 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A17 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88592 0.00000 0.00000 0.00003 0.00003 1.88595 A20 1.92277 0.00000 0.00000 -0.00002 -0.00002 1.92275 A21 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A22 2.10598 0.00000 0.00000 0.00007 0.00007 2.10606 A23 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A24 1.64403 0.00000 0.00000 -0.00006 -0.00006 1.64397 A25 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07695 A26 1.69858 0.00000 0.00000 -0.00011 -0.00011 1.69848 A27 1.73626 0.00000 0.00000 0.00002 0.00002 1.73628 A28 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A29 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A30 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A31 1.86831 0.00000 0.00000 0.00006 0.00006 1.86837 A32 1.78484 0.00001 0.00000 0.00006 0.00006 1.78491 A33 1.54603 0.00000 0.00000 0.00004 0.00004 1.54606 A34 1.90159 -0.00001 0.00000 -0.00003 -0.00003 1.90156 A35 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A36 2.03265 0.00001 0.00000 -0.00004 -0.00004 2.03261 A37 1.86848 -0.00001 0.00000 -0.00009 -0.00009 1.86838 A38 1.78483 0.00000 0.00000 -0.00003 -0.00003 1.78481 A39 1.54603 0.00000 0.00000 0.00000 0.00000 1.54603 A40 1.90154 0.00000 0.00000 0.00002 0.00002 1.90157 A41 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22088 A42 2.03260 0.00000 0.00000 0.00005 0.00005 2.03265 A43 1.93003 0.00000 0.00000 0.00001 0.00001 1.93003 A44 1.91212 0.00000 0.00000 0.00010 0.00010 1.91223 A45 1.91223 0.00000 0.00000 -0.00004 -0.00004 1.91219 A46 1.91799 0.00000 0.00000 -0.00006 -0.00006 1.91793 A47 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A48 1.87261 0.00000 0.00000 0.00001 0.00001 1.87262 A49 1.84719 0.00000 0.00000 0.00008 0.00008 1.84727 A50 1.84722 0.00000 0.00000 0.00003 0.00003 1.84725 D1 0.58088 0.00000 0.00000 0.00005 0.00005 0.58094 D2 -2.98714 0.00000 0.00000 -0.00011 -0.00011 -2.98725 D3 -1.15229 0.00000 0.00000 -0.00004 -0.00004 -1.15233 D4 -2.81027 0.00000 0.00000 0.00007 0.00007 -2.81019 D5 -0.09511 0.00000 0.00000 -0.00009 -0.00009 -0.09520 D6 1.73975 0.00000 0.00000 -0.00002 -0.00002 1.73973 D7 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 2.89294 0.00000 0.00000 0.00003 0.00003 2.89297 D9 -2.89304 0.00000 0.00000 0.00001 0.00001 -2.89303 D10 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D11 -0.55002 0.00000 0.00000 -0.00032 -0.00032 -0.55035 D12 1.55857 0.00000 0.00000 -0.00033 -0.00033 1.55823 D13 -2.72496 0.00000 0.00000 -0.00033 -0.00033 -2.72529 D14 3.00563 0.00000 0.00000 -0.00017 -0.00017 3.00545 D15 -1.16897 0.00000 0.00000 -0.00018 -0.00018 -1.16915 D16 0.83069 0.00000 0.00000 -0.00018 -0.00018 0.83051 D17 1.21376 0.00000 0.00000 -0.00021 -0.00021 1.21355 D18 -2.96084 0.00000 0.00000 -0.00023 -0.00023 -2.96106 D19 -0.96117 0.00000 0.00000 -0.00022 -0.00022 -0.96139 D20 0.99677 0.00000 0.00000 -0.00029 -0.00029 0.99648 D21 -1.00121 0.00001 0.00000 -0.00031 -0.00031 -1.00151 D22 -3.03963 0.00000 0.00000 -0.00028 -0.00028 -3.03991 D23 -1.12685 0.00000 0.00000 -0.00026 -0.00026 -1.12710 D24 -3.12482 0.00001 0.00000 -0.00027 -0.00027 -3.12509 D25 1.11995 0.00000 0.00000 -0.00025 -0.00025 1.11970 D26 3.11088 0.00000 0.00000 -0.00025 -0.00025 3.11063 D27 1.11291 0.00001 0.00000 -0.00026 -0.00026 1.11264 D28 -0.92551 0.00000 0.00000 -0.00024 -0.00024 -0.92575 D29 -0.00062 0.00000 0.00000 0.00045 0.00045 -0.00016 D30 2.09664 0.00000 0.00000 0.00050 0.00050 2.09713 D31 -2.16798 0.00000 0.00000 0.00048 0.00048 -2.16750 D32 -2.09799 0.00000 0.00000 0.00049 0.00049 -2.09750 D33 -0.00074 0.00000 0.00000 0.00053 0.00053 -0.00021 D34 2.01784 0.00000 0.00000 0.00051 0.00051 2.01835 D35 2.16667 0.00000 0.00000 0.00047 0.00047 2.16714 D36 -2.01927 0.00000 0.00000 0.00052 0.00052 -2.01875 D37 -0.00069 0.00000 0.00000 0.00050 0.00050 -0.00020 D38 0.55099 0.00000 0.00000 -0.00039 -0.00039 0.55060 D39 -3.00502 0.00000 0.00000 -0.00024 -0.00024 -3.00526 D40 -1.21306 0.00000 0.00000 -0.00025 -0.00025 -1.21331 D41 -1.55753 0.00000 0.00000 -0.00042 -0.00042 -1.55796 D42 1.16964 0.00000 0.00000 -0.00026 -0.00026 1.16937 D43 2.96160 0.00000 0.00000 -0.00027 -0.00027 2.96133 D44 2.72596 0.00000 0.00000 -0.00041 -0.00041 2.72556 D45 -0.83005 0.00000 0.00000 -0.00025 -0.00025 -0.83030 D46 0.96191 0.00000 0.00000 -0.00026 -0.00026 0.96165 D47 -0.58111 0.00000 0.00000 0.00014 0.00014 -0.58097 D48 2.81003 0.00000 0.00000 0.00012 0.00012 2.81015 D49 2.98730 0.00000 0.00000 -0.00003 -0.00003 2.98727 D50 0.09525 0.00000 0.00000 -0.00004 -0.00004 0.09521 D51 1.15235 0.00000 0.00000 0.00002 0.00002 1.15237 D52 -1.73970 0.00000 0.00000 0.00001 0.00001 -1.73969 D53 1.12728 0.00000 0.00000 -0.00026 -0.00026 1.12702 D54 3.12526 0.00000 0.00000 -0.00028 -0.00028 3.12498 D55 -1.11955 0.00000 0.00000 -0.00024 -0.00024 -1.11978 D56 -0.99623 0.00000 0.00000 -0.00031 -0.00031 -0.99654 D57 1.00175 0.00000 0.00000 -0.00033 -0.00033 1.00142 D58 3.04012 0.00000 0.00000 -0.00028 -0.00028 3.03984 D59 -3.11041 0.00000 0.00000 -0.00028 -0.00028 -3.11068 D60 -1.11243 0.00000 0.00000 -0.00030 -0.00030 -1.11272 D61 0.92595 0.00000 0.00000 -0.00025 -0.00025 0.92570 D62 -0.00031 0.00000 0.00000 0.00034 0.00034 0.00003 D63 -1.91829 0.00000 0.00000 0.00040 0.00040 -1.91789 D64 1.77260 0.00000 0.00000 0.00026 0.00026 1.77286 D65 1.91763 0.00001 0.00000 0.00043 0.00043 1.91805 D66 -0.00035 0.00001 0.00000 0.00049 0.00049 0.00014 D67 -2.59265 0.00001 0.00000 0.00035 0.00035 -2.59230 D68 -1.77307 0.00000 0.00000 0.00024 0.00024 -1.77282 D69 2.59214 0.00000 0.00000 0.00031 0.00031 2.59244 D70 -0.00016 0.00000 0.00000 0.00017 0.00017 0.00001 D71 2.16085 0.00000 0.00000 -0.00048 -0.00048 2.16037 D72 0.18743 -0.00001 0.00000 -0.00057 -0.00057 0.18686 D73 -2.47156 0.00000 0.00000 -0.00041 -0.00041 -2.47198 D74 -2.16047 0.00000 0.00000 -0.00009 -0.00009 -2.16055 D75 -0.18688 0.00000 0.00000 -0.00019 -0.00019 -0.18707 D76 2.47196 0.00000 0.00000 -0.00009 -0.00009 2.47187 D77 -2.37611 0.00000 0.00000 0.00044 0.00044 -2.37568 D78 1.78322 0.00000 0.00000 0.00040 0.00040 1.78362 D79 -0.30152 0.00000 0.00000 0.00045 0.00045 -0.30107 D80 2.37583 0.00001 0.00000 -0.00005 -0.00005 2.37578 D81 -1.78344 0.00001 0.00000 -0.00008 -0.00008 -1.78353 D82 0.30131 0.00000 0.00000 -0.00016 -0.00016 0.30115 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001013 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.209853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3011 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3008 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1045 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1299 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7616 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6728 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.313 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9492 -DE/DX = 0.0 ! ! A8 A(3,2,15) 94.1851 -DE/DX = 0.0 ! ! A9 A(8,2,15) 99.4802 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8244 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.061 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1635 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1842 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9634 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3225 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8257 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1837 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9626 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0552 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1665 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3251 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6639 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9489 -DE/DX = 0.0 ! ! A24 A(4,5,16) 94.1961 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0007 -DE/DX = 0.0 ! ! A26 A(6,5,16) 97.3215 -DE/DX = 0.0 ! ! A27 A(11,5,16) 99.4803 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5395 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7627 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1322 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.0464 -DE/DX = 0.0 ! ! A32 A(2,15,20) 102.264 -DE/DX = 0.0 ! ! A33 A(2,15,22) 88.5808 -DE/DX = 0.0 ! ! A34 A(16,15,20) 108.9531 -DE/DX = 0.0 ! ! A35 A(16,15,22) 127.2477 -DE/DX = 0.0 ! ! A36 A(20,15,22) 116.4622 -DE/DX = 0.0 ! ! A37 A(5,16,15) 107.0559 -DE/DX = 0.0 ! ! A38 A(5,16,21) 102.2634 -DE/DX = 0.0 ! ! A39 A(5,16,23) 88.5811 -DE/DX = 0.0 ! ! A40 A(15,16,21) 108.9505 -DE/DX = 0.0 ! ! A41 A(15,16,23) 127.2478 -DE/DX = 0.0 ! ! A42 A(21,16,23) 116.4596 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.5825 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.5566 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.5629 -DE/DX = 0.0 ! ! A46 A(19,17,20) 109.8928 -DE/DX = 0.0 ! ! A47 A(19,17,21) 109.8914 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.2926 -DE/DX = 0.0 ! ! A49 A(15,20,17) 105.8359 -DE/DX = 0.0 ! ! A50 A(16,21,17) 105.838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2821 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1507 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -66.0214 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0164 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4491 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 99.6802 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.753 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7589 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5141 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2992 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1286 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.2097 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.977 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5952 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 69.5433 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -169.6434 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -55.0711 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 57.1105 -DE/DX = 0.0 ! ! D21 D(1,2,15,20) -57.365 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) -174.1579 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -64.5635 -DE/DX = 0.0 ! ! D24 D(3,2,15,20) -179.0389 -DE/DX = 0.0 ! ! D25 D(3,2,15,22) 64.1681 -DE/DX = 0.0 ! ! D26 D(8,2,15,16) 178.2403 -DE/DX = 0.0 ! ! D27 D(8,2,15,20) 63.7649 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) -53.0281 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0354 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1284 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.2159 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.2059 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0421 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6136 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1408 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6955 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0397 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5694 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1752 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -69.5031 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -89.2402 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 67.0152 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 169.6873 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.1862 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -47.5584 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 55.1137 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.295 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 161.0027 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 171.1596 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 5.4573 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 66.0247 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -99.6775 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) 64.5884 -DE/DX = 0.0 ! ! D54 D(4,5,16,21) 179.0643 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) -64.1454 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -57.08 -DE/DX = 0.0 ! ! D57 D(6,5,16,21) 57.3958 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) 174.1862 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) -178.2132 -DE/DX = 0.0 ! ! D60 D(11,5,16,21) -63.7374 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 53.053 -DE/DX = 0.0 ! ! D62 D(2,15,16,5) -0.0176 -DE/DX = 0.0 ! ! D63 D(2,15,16,21) -109.9098 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 101.5625 -DE/DX = 0.0 ! ! D65 D(20,15,16,5) 109.872 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) -0.0202 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) -148.5479 -DE/DX = 0.0 ! ! D68 D(22,15,16,5) -101.5892 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) 148.5185 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0091 -DE/DX = 0.0 ! ! D71 D(2,15,20,17) 123.8076 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 10.7387 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) -141.6102 -DE/DX = 0.0 ! ! D74 D(5,16,21,17) -123.7856 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -10.7073 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) 141.6328 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -136.1412 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 102.1708 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -17.2757 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 136.1252 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -102.1837 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) 17.2637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.878932 -0.705776 1.481130 2 6 0 1.134221 -1.365724 0.293134 3 6 0 2.084091 -0.776910 -0.729181 4 6 0 2.083071 0.780757 -0.728178 5 6 0 1.131801 1.367049 0.294307 6 6 0 0.877641 0.705654 1.481751 7 1 0 0.460605 -1.246148 2.326553 8 1 0 0.994908 -2.444765 0.248152 9 1 0 3.096542 -1.137442 -0.500805 10 1 0 3.094883 1.142310 -0.498592 11 1 0 0.990675 2.445892 0.250228 12 1 0 0.458294 1.244533 2.327620 13 1 0 1.854072 1.174184 -1.727717 14 1 0 1.854913 -1.169366 -1.729066 15 6 0 -0.758545 -0.692111 -0.828728 16 6 0 -0.759456 0.691269 -0.828345 17 6 0 -2.557956 -0.001990 0.321743 18 1 0 -2.795192 -0.002398 1.389269 19 1 0 -3.483119 -0.002633 -0.281633 20 8 0 -1.775520 -1.145391 0.008072 21 8 0 -1.777389 1.142708 0.008403 22 1 0 -0.476521 -1.346234 -1.642375 23 1 0 -0.478164 1.346211 -1.641581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.518520 1.514623 0.000000 4 C 2.922460 2.559448 1.557667 0.000000 5 C 2.401894 2.732774 2.559481 1.514638 0.000000 6 C 1.411430 2.401926 2.922625 2.518430 1.382774 7 H 1.087078 2.145425 3.491905 4.009005 3.377769 8 H 2.134893 1.088926 2.218837 3.541371 3.814550 9 H 3.005361 2.129120 1.098724 2.181354 3.280988 10 H 3.499308 3.280436 2.181348 1.098724 2.129057 11 H 3.385353 3.814559 3.541363 2.218847 1.088927 12 H 2.167299 3.377788 4.009175 3.491832 2.145457 13 H 3.844716 3.324629 2.203803 1.098318 2.155794 14 H 3.387155 2.155748 1.098323 2.203817 3.324203 15 C 2.831425 2.301064 2.845643 3.202223 3.012434 16 C 3.157487 3.012466 3.201740 2.845698 2.300843 17 C 3.694820 3.936085 4.822193 4.822256 3.935648 18 H 3.741974 4.301216 5.375417 5.375348 4.300652 19 H 4.757019 4.848526 5.638584 5.638756 4.848218 20 O 3.067455 2.931962 3.946634 4.375023 3.853154 21 O 3.555539 3.853670 4.374927 3.946734 2.931801 22 H 3.464639 2.518148 2.777551 3.451283 3.701261 23 H 3.975385 3.701014 3.450401 2.777403 2.517952 6 7 8 9 10 6 C 0.000000 7 H 2.167288 0.000000 8 H 3.385359 2.458030 0.000000 9 H 3.500150 3.867032 2.585903 0.000000 10 H 3.004761 4.541541 4.223107 2.279754 0.000000 11 H 2.134913 4.268870 4.890659 4.223625 2.586068 12 H 1.087077 2.490681 4.268848 4.542482 3.866462 13 H 3.387273 4.923094 4.211770 2.897008 1.746818 14 H 3.844491 4.289293 2.505124 1.746793 2.897488 15 C 3.157399 3.427694 2.702973 3.894554 4.280537 16 C 2.831402 3.898142 3.751179 4.280208 3.894624 17 C 3.694551 3.831305 4.312240 5.825734 5.825544 18 H 3.741603 3.609103 4.651039 6.290726 6.290259 19 H 4.756828 4.888958 5.128099 6.680401 6.680424 20 O 3.554906 3.222694 3.069411 4.898571 5.404730 21 O 3.067728 4.011117 4.540162 5.404958 4.898579 22 H 3.975445 4.079290 2.635520 3.756801 4.500668 23 H 3.464639 4.831945 4.484700 4.499825 3.756948 11 12 13 14 15 11 H 0.000000 12 H 2.458099 0.000000 13 H 2.504987 4.289394 0.000000 14 H 4.211247 4.922820 2.343550 0.000000 15 C 3.751131 3.897925 3.334217 2.805093 0.000000 16 C 2.702772 3.427700 2.805816 3.332894 1.383381 17 C 4.311615 3.830812 5.004963 5.004198 2.244489 18 H 4.650197 3.608394 5.719755 5.719205 3.089198 19 H 5.127668 4.888594 5.653464 5.652514 2.863214 20 O 4.539580 4.010231 4.644063 4.024707 1.392815 21 O 3.069030 3.222951 4.025246 4.643070 2.259511 22 H 4.484956 4.831854 3.433868 2.339740 1.081404 23 H 2.635475 4.079442 2.340158 3.432059 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244530 0.000000 18 H 3.089208 1.093569 0.000000 19 H 2.863343 1.104531 1.806974 0.000000 20 O 2.259491 1.420550 2.062490 2.075023 0.000000 21 O 1.392886 1.420493 2.062519 2.074956 2.288099 22 H 2.212264 3.161822 4.046355 3.563216 2.109908 23 H 1.081400 3.161933 4.046408 3.563508 3.257693 21 22 23 21 O 0.000000 22 H 3.257630 0.000000 23 H 2.109939 2.692446 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 -0.813733 0.706020 1.466607 2 6 0 -1.103013 1.366427 0.286684 3 6 0 -2.082674 0.778540 -0.707668 4 6 0 -2.082770 -0.779128 -0.707020 5 6 0 -1.102569 -1.366347 0.287216 6 6 0 -0.813462 -0.705410 1.466896 7 1 0 -0.370574 1.245892 2.299606 8 1 0 -0.964275 2.445376 0.237890 9 1 0 -3.087782 1.139757 -0.449840 10 1 0 -3.087735 -1.139997 -0.448151 11 1 0 -0.963579 -2.445283 0.238823 12 1 0 -0.370064 -1.244789 2.300087 13 1 0 -1.883255 -1.172492 -1.712883 14 1 0 -1.882413 1.171058 -1.713720 15 6 0 0.755797 0.691692 -0.889945 16 6 0 0.755701 -0.691688 -0.889876 17 6 0 2.587429 -0.000004 0.207511 18 1 0 2.855642 -0.000014 1.267678 19 1 0 3.494634 0.000103 -0.422542 20 8 0 1.797033 1.144038 -0.083010 21 8 0 1.797229 -1.144061 -0.083211 22 1 0 0.450687 1.346207 -1.694900 23 1 0 0.450373 -1.346239 -1.694715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534406 0.9991004 0.9274685 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74711 Alpha virt. eigenvalues -- 0.76307 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12045 1.12967 1.14033 Alpha virt. eigenvalues -- 1.14811 1.19963 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41506 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53315 1.56388 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96314 1.98888 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02326 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09886 2.11356 2.18125 2.18374 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51091 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88870 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12435 4.12775 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36078 4.37994 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60328 4.87098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863686 0.567576 -0.024797 -0.030111 -0.040456 0.513856 2 C 0.567576 4.996714 0.371256 -0.035098 -0.023077 -0.040451 3 C -0.024797 0.371256 5.075077 0.329150 -0.035086 -0.030122 4 C -0.030111 -0.035098 0.329150 5.075093 0.371220 -0.024796 5 C -0.040456 -0.023077 -0.035086 0.371220 4.996813 0.567519 6 C 0.513856 -0.040451 -0.030122 -0.024796 0.567519 4.863796 7 H 0.366954 -0.049075 0.005622 -0.000116 0.005863 -0.050073 8 H -0.038390 0.361728 -0.053192 0.005215 0.000197 0.007059 9 H -0.005801 -0.034285 0.368639 -0.035153 0.002209 0.001825 10 H 0.001830 0.002202 -0.035154 0.368643 -0.034293 -0.005812 11 H 0.007059 0.000197 0.005215 -0.053188 0.361728 -0.038391 12 H -0.050068 0.005862 -0.000116 0.005621 -0.049079 0.366956 13 H 0.000899 0.001632 -0.028746 0.356918 -0.037702 0.003492 14 H 0.003488 -0.037718 0.356903 -0.028741 0.001626 0.000900 15 C -0.014279 0.108689 -0.016324 -0.008680 -0.005098 -0.027146 16 C -0.027138 -0.005102 -0.008678 -0.016345 0.108709 -0.014283 17 C 0.002093 0.001062 0.000003 0.000003 0.001062 0.002094 18 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000026 19 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 20 O 0.001627 -0.020447 0.000366 0.000172 -0.000065 0.002499 21 O 0.002491 -0.000062 0.000171 0.000368 -0.020453 0.001623 22 H -0.000242 -0.025386 -0.002072 0.000178 0.001567 0.001156 23 H 0.001155 0.001567 0.000176 -0.002061 -0.025397 -0.000240 7 8 9 10 11 12 1 C 0.366954 -0.038390 -0.005801 0.001830 0.007059 -0.050068 2 C -0.049075 0.361728 -0.034285 0.002202 0.000197 0.005862 3 C 0.005622 -0.053192 0.368639 -0.035154 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035153 0.368643 -0.053188 0.005621 5 C 0.005863 0.000197 0.002209 -0.034293 0.361728 -0.049079 6 C -0.050073 0.007059 0.001825 -0.005812 -0.038391 0.366956 7 H 0.612038 -0.007912 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007912 0.610158 -0.000544 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000544 0.601481 -0.010679 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010679 0.601466 -0.000540 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000540 0.610152 -0.007910 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007910 0.612033 13 H 0.000016 -0.000165 0.004709 -0.043444 -0.001214 -0.000185 14 H -0.000185 -0.001208 -0.043455 0.004713 -0.000165 0.000016 15 C 0.000047 -0.008925 0.002107 0.000388 0.000945 0.000247 16 C 0.000247 0.000944 0.000388 0.002107 -0.008930 0.000047 17 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 18 H 0.000088 0.000003 0.000000 0.000000 0.000003 0.000088 19 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 20 O 0.000455 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 21 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000455 22 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 23 H 0.000012 -0.000045 0.000014 -0.000275 0.000006 -0.000105 13 14 15 16 17 18 1 C 0.000899 0.003488 -0.014279 -0.027138 0.002093 -0.000027 2 C 0.001632 -0.037718 0.108689 -0.005102 0.001062 0.000223 3 C -0.028746 0.356903 -0.016324 -0.008678 0.000003 -0.000003 4 C 0.356918 -0.028741 -0.008680 -0.016345 0.000003 -0.000003 5 C -0.037702 0.001626 -0.005098 0.108709 0.001062 0.000223 6 C 0.003492 0.000900 -0.027146 -0.014283 0.002094 -0.000026 7 H 0.000016 -0.000185 0.000047 0.000247 0.000109 0.000088 8 H -0.000165 -0.001208 -0.008925 0.000944 -0.000074 0.000003 9 H 0.004709 -0.043455 0.002107 0.000388 0.000000 0.000000 10 H -0.043444 0.004713 0.000388 0.002107 0.000000 0.000000 11 H -0.001214 -0.000165 0.000945 -0.008930 -0.000074 0.000003 12 H -0.000185 0.000016 0.000247 0.000047 0.000109 0.000088 13 H 0.625224 -0.011486 0.000464 -0.005285 -0.000011 -0.000001 14 H -0.011486 0.625269 -0.005294 0.000464 -0.000011 -0.000001 15 C 0.000464 -0.005294 4.925839 0.511376 -0.062516 0.005089 16 C -0.005285 0.000464 0.511376 4.925819 -0.062516 0.005083 17 C -0.000011 -0.000011 -0.062516 -0.062516 4.653405 0.370049 18 H -0.000001 -0.000001 0.005089 0.005083 0.370049 0.603082 19 H 0.000001 0.000001 0.005050 0.005054 0.344923 -0.067648 20 O -0.000004 0.000142 0.232642 -0.040894 0.265661 -0.034084 21 O 0.000142 -0.000004 -0.040898 0.232654 0.265680 -0.034083 22 H -0.000510 0.007918 0.363417 -0.045558 0.005512 -0.000316 23 H 0.007909 -0.000512 -0.045546 0.363410 0.005512 -0.000316 19 20 21 22 23 1 C 0.000173 0.001627 0.002491 -0.000242 0.001155 2 C -0.000104 -0.020447 -0.000062 -0.025386 0.001567 3 C 0.000003 0.000366 0.000171 -0.002072 0.000176 4 C 0.000003 0.000172 0.000368 0.000178 -0.002061 5 C -0.000104 -0.000065 -0.020453 0.001567 -0.025397 6 C 0.000173 0.002499 0.001623 0.001156 -0.000240 7 H 0.000002 0.000455 -0.000013 -0.000105 0.000012 8 H 0.000000 0.000694 -0.000014 0.000007 -0.000045 9 H 0.000000 -0.000024 -0.000001 -0.000275 0.000014 10 H 0.000000 -0.000001 -0.000024 0.000014 -0.000275 11 H 0.000000 -0.000014 0.000695 -0.000045 0.000006 12 H 0.000002 -0.000013 0.000455 0.000012 -0.000105 13 H 0.000001 -0.000004 0.000142 -0.000510 0.007909 14 H 0.000001 0.000142 -0.000004 0.007918 -0.000512 15 C 0.005050 0.232642 -0.040898 0.363417 -0.045546 16 C 0.005054 -0.040894 0.232654 -0.045558 0.363410 17 C 0.344923 0.265661 0.265680 0.005512 0.005512 18 H -0.067648 -0.034084 -0.034083 -0.000316 -0.000316 19 H 0.685949 -0.050458 -0.050477 0.000721 0.000721 20 O -0.050458 8.198859 -0.046016 -0.034867 0.002096 21 O -0.050477 -0.046016 8.198882 0.002094 -0.034867 22 H 0.000721 -0.034867 0.002094 0.566954 -0.000242 23 H 0.000721 0.002096 -0.034867 -0.000242 0.566960 Mulliken charges: 1 1 C -0.101578 2 C -0.147903 3 C -0.278293 4 C -0.278291 5 C -0.147927 6 C -0.101605 7 H 0.123296 8 H 0.124721 9 H 0.149019 10 H 0.149033 11 H 0.124729 12 H 0.123298 13 H 0.127349 14 H 0.127340 15 C 0.078407 16 C 0.078426 17 C 0.207922 18 H 0.152576 19 H 0.126017 20 O -0.478328 21 O -0.478344 22 H 0.160067 23 H 0.160069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021718 2 C -0.023182 3 C -0.001933 4 C -0.001908 5 C -0.023198 6 C 0.021693 15 C 0.238474 16 C 0.238494 17 C 0.486514 20 O -0.478328 21 O -0.478344 Electronic spatial extent (au): = 1485.1197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1442 XY= 0.0011 XZ= 2.8241 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3014 ZZ= 1.8574 XY= 0.0011 XZ= 2.8241 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0007 ZZZ= -0.9039 XYY= -4.0790 XXY= 0.0016 XXZ= 0.4497 XZZ= 11.0199 YZZ= 0.0007 YYZ= -2.8060 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8465 YYYY= -453.5173 ZZZZ= -374.8170 XXXY= 0.0055 XXXZ= 18.8534 YYYX= -0.0013 YYYZ= 0.0008 ZZZX= 10.3955 ZZZY= 0.0039 XXYY= -281.2120 XXZZ= -255.2181 YYZZ= -134.4997 XXYZ= -0.0061 YYXZ= 1.1868 ZZXY= 0.0021 N-N= 6.491531757920D+02 E-N=-2.463414176840D+03 KE= 4.958694472287D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\11-Dec-201 6\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine\\Title Card Required\\0,1\C,0.8789324062,-0.705 7756741,1.4811304374\C,1.1342213645,-1.3657240662,0.2931342649\C,2.084 0911458,-0.7769099663,-0.729181148\C,2.0830709106,0.780756609,-0.72817 81773\C,1.1318012936,1.3670485075,0.2943065363\C,0.8776410495,0.705653 6482,1.4817511075\H,0.4606047018,-1.2461475041,2.3265527964\H,0.994908 0619,-2.4447648649,0.2481519128\H,3.0965415031,-1.1374420199,-0.500805 1435\H,3.0948825604,1.1423104073,-0.498592414\H,0.9906751561,2.4458919 478,0.2502283007\H,0.4582935029,1.2445326402,2.3276201761\H,1.85407178 54,1.1741837214,-1.7277167451\H,1.8549133339,-1.1693657325,-1.72906630 08\C,-0.7585453989,-0.692111095,-0.8287284069\C,-0.7594555199,0.691269 0753,-0.8283449369\C,-2.5579561034,-0.0019896015,0.3217427412\H,-2.795 1923123,-0.0023983366,1.3892687312\H,-3.483118615,-0.0026327113,-0.281 6326844\O,-1.7755197392,-1.1453905968,0.0080723993\O,-1.7773886912,1.1 427079657,0.0084029893\H,-0.4765212506,-1.3462336723,-1.6423748562\H,- 0.4781641452,1.3462113192,-1.64158058\\Version=ES64L-G09RevD.01\State= 1-A\HF=-500.4905865\RMSD=6.684e-09\RMSF=8.518e-06\Dipole=0.0377958,0.0 001448,-0.4277537\Quadrupole=0.2087891,-1.7110438,1.5022548,0.0026729, -2.0655413,-0.0018877\PG=C01 [X(C9H12O2)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 59 minutes 44.2 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Dec 11 20:38:25 2016. 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,0,0.8789324062,-0.7057756741,1.4811304374 C,0,1.1342213645,-1.3657240662,0.2931342649 C,0,2.0840911458,-0.7769099663,-0.729181148 C,0,2.0830709106,0.780756609,-0.7281781773 C,0,1.1318012936,1.3670485075,0.2943065363 C,0,0.8776410495,0.7056536482,1.4817511075 H,0,0.4606047018,-1.2461475041,2.3265527964 H,0,0.9949080619,-2.4447648649,0.2481519128 H,0,3.0965415031,-1.1374420199,-0.5008051435 H,0,3.0948825604,1.1423104073,-0.498592414 H,0,0.9906751561,2.4458919478,0.2502283007 H,0,0.4582935029,1.2445326402,2.3276201761 H,0,1.8540717854,1.1741837214,-1.7277167451 H,0,1.8549133339,-1.1693657325,-1.7290663008 C,0,-0.7585453989,-0.692111095,-0.8287284069 C,0,-0.7594555199,0.6912690753,-0.8283449369 C,0,-2.5579561034,-0.0019896015,0.3217427412 H,0,-2.7951923123,-0.0023983366,1.3892687312 H,0,-3.483118615,-0.0026327113,-0.2816326844 O,0,-1.7755197392,-1.1453905968,0.0080723993 O,0,-1.7773886912,1.1427079657,0.0084029893 H,0,-0.4765212506,-1.3462336723,-1.6423748562 H,0,-0.4781641452,1.3462113192,-1.64158058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5146 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.3011 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0987 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0983 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0889 calculate D2E/DX2 analytically ! ! R15 R(5,16) 2.3008 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.3834 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.3928 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0814 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.3929 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.0814 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1045 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4205 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5427 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1299 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7616 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6728 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.9997 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 97.313 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 115.9492 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 94.1851 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 99.4802 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.8244 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 108.061 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 110.1635 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 109.1842 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.9634 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.3225 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.8257 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.1837 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.9626 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 108.0552 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.1665 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 105.3251 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.6639 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 115.9489 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 94.1961 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 119.0007 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 97.3215 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 99.4803 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 118.5395 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.7627 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 120.1322 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 107.0464 calculate D2E/DX2 analytically ! ! A32 A(2,15,20) 102.264 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 88.5808 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 108.9531 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 127.2477 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 116.4622 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 107.0559 calculate D2E/DX2 analytically ! ! A38 A(5,16,21) 102.2634 calculate D2E/DX2 analytically ! ! A39 A(5,16,23) 88.5811 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 108.9505 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 127.2478 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 116.4596 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 110.5825 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 109.5566 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.5629 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 109.8928 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 109.8914 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 107.2926 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 105.8359 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 105.838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 33.2821 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -171.1507 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -66.0214 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -161.0164 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -5.4491 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 99.6802 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0034 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 165.753 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -165.7589 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0025 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -31.5141 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 89.2992 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -156.1286 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 172.2097 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -66.977 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 47.5952 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 69.5433 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -169.6434 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,14) -55.0711 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 57.1105 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,20) -57.365 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) -174.1579 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,16) -64.5635 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,20) -179.0389 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,22) 64.1681 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,16) 178.2403 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,20) 63.7649 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) -53.0281 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) -0.0354 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.1284 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -124.2159 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.2059 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) -0.0421 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 115.6136 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 124.1408 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -115.6955 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) -0.0397 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 31.5694 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -172.1752 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -69.5031 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -89.2402 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 67.0152 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 169.6873 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 156.1862 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -47.5584 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 55.1137 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -33.295 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 161.0027 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 171.1596 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 5.4573 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 66.0247 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -99.6775 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) 64.5884 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,21) 179.0643 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) -64.1454 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -57.08 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,21) 57.3958 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) 174.1862 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) -178.2132 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,21) -63.7374 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 53.053 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,5) -0.0176 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,21) -109.9098 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 101.5625 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,5) 109.872 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) -0.0202 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) -148.5479 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,5) -101.5892 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) 148.5185 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) -0.0091 calculate D2E/DX2 analytically ! ! D71 D(2,15,20,17) 123.8076 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) 10.7387 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) -141.6102 calculate D2E/DX2 analytically ! ! D74 D(5,16,21,17) -123.7856 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) -10.7073 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) 141.6328 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -136.1412 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 102.1708 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) -17.2757 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 136.1252 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -102.1837 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) 17.2637 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 0.878932 -0.705776 1.481130 2 6 0 1.134221 -1.365724 0.293134 3 6 0 2.084091 -0.776910 -0.729181 4 6 0 2.083071 0.780757 -0.728178 5 6 0 1.131801 1.367049 0.294307 6 6 0 0.877641 0.705654 1.481751 7 1 0 0.460605 -1.246148 2.326553 8 1 0 0.994908 -2.444765 0.248152 9 1 0 3.096542 -1.137442 -0.500805 10 1 0 3.094883 1.142310 -0.498592 11 1 0 0.990675 2.445892 0.250228 12 1 0 0.458294 1.244533 2.327620 13 1 0 1.854072 1.174184 -1.727717 14 1 0 1.854913 -1.169366 -1.729066 15 6 0 -0.758545 -0.692111 -0.828728 16 6 0 -0.759456 0.691269 -0.828345 17 6 0 -2.557956 -0.001990 0.321743 18 1 0 -2.795192 -0.002398 1.389269 19 1 0 -3.483119 -0.002633 -0.281633 20 8 0 -1.775520 -1.145391 0.008072 21 8 0 -1.777389 1.142708 0.008403 22 1 0 -0.476521 -1.346234 -1.642375 23 1 0 -0.478164 1.346211 -1.641581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.518520 1.514623 0.000000 4 C 2.922460 2.559448 1.557667 0.000000 5 C 2.401894 2.732774 2.559481 1.514638 0.000000 6 C 1.411430 2.401926 2.922625 2.518430 1.382774 7 H 1.087078 2.145425 3.491905 4.009005 3.377769 8 H 2.134893 1.088926 2.218837 3.541371 3.814550 9 H 3.005361 2.129120 1.098724 2.181354 3.280988 10 H 3.499308 3.280436 2.181348 1.098724 2.129057 11 H 3.385353 3.814559 3.541363 2.218847 1.088927 12 H 2.167299 3.377788 4.009175 3.491832 2.145457 13 H 3.844716 3.324629 2.203803 1.098318 2.155794 14 H 3.387155 2.155748 1.098323 2.203817 3.324203 15 C 2.831425 2.301064 2.845643 3.202223 3.012434 16 C 3.157487 3.012466 3.201740 2.845698 2.300843 17 C 3.694820 3.936085 4.822193 4.822256 3.935648 18 H 3.741974 4.301216 5.375417 5.375348 4.300652 19 H 4.757019 4.848526 5.638584 5.638756 4.848218 20 O 3.067455 2.931962 3.946634 4.375023 3.853154 21 O 3.555539 3.853670 4.374927 3.946734 2.931801 22 H 3.464639 2.518148 2.777551 3.451283 3.701261 23 H 3.975385 3.701014 3.450401 2.777403 2.517952 6 7 8 9 10 6 C 0.000000 7 H 2.167288 0.000000 8 H 3.385359 2.458030 0.000000 9 H 3.500150 3.867032 2.585903 0.000000 10 H 3.004761 4.541541 4.223107 2.279754 0.000000 11 H 2.134913 4.268870 4.890659 4.223625 2.586068 12 H 1.087077 2.490681 4.268848 4.542482 3.866462 13 H 3.387273 4.923094 4.211770 2.897008 1.746818 14 H 3.844491 4.289293 2.505124 1.746793 2.897488 15 C 3.157399 3.427694 2.702973 3.894554 4.280537 16 C 2.831402 3.898142 3.751179 4.280208 3.894624 17 C 3.694551 3.831305 4.312240 5.825734 5.825544 18 H 3.741603 3.609103 4.651039 6.290726 6.290259 19 H 4.756828 4.888958 5.128099 6.680401 6.680424 20 O 3.554906 3.222694 3.069411 4.898571 5.404730 21 O 3.067728 4.011117 4.540162 5.404958 4.898579 22 H 3.975445 4.079290 2.635520 3.756801 4.500668 23 H 3.464639 4.831945 4.484700 4.499825 3.756948 11 12 13 14 15 11 H 0.000000 12 H 2.458099 0.000000 13 H 2.504987 4.289394 0.000000 14 H 4.211247 4.922820 2.343550 0.000000 15 C 3.751131 3.897925 3.334217 2.805093 0.000000 16 C 2.702772 3.427700 2.805816 3.332894 1.383381 17 C 4.311615 3.830812 5.004963 5.004198 2.244489 18 H 4.650197 3.608394 5.719755 5.719205 3.089198 19 H 5.127668 4.888594 5.653464 5.652514 2.863214 20 O 4.539580 4.010231 4.644063 4.024707 1.392815 21 O 3.069030 3.222951 4.025246 4.643070 2.259511 22 H 4.484956 4.831854 3.433868 2.339740 1.081404 23 H 2.635475 4.079442 2.340158 3.432059 2.212261 16 17 18 19 20 16 C 0.000000 17 C 2.244530 0.000000 18 H 3.089208 1.093569 0.000000 19 H 2.863343 1.104531 1.806974 0.000000 20 O 2.259491 1.420550 2.062490 2.075023 0.000000 21 O 1.392886 1.420493 2.062519 2.074956 2.288099 22 H 2.212264 3.161822 4.046355 3.563216 2.109908 23 H 1.081400 3.161933 4.046408 3.563508 3.257693 21 22 23 21 O 0.000000 22 H 3.257630 0.000000 23 H 2.109939 2.692446 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 -0.813733 0.706020 1.466607 2 6 0 -1.103013 1.366427 0.286684 3 6 0 -2.082674 0.778540 -0.707668 4 6 0 -2.082770 -0.779128 -0.707020 5 6 0 -1.102569 -1.366347 0.287216 6 6 0 -0.813462 -0.705410 1.466896 7 1 0 -0.370574 1.245892 2.299606 8 1 0 -0.964275 2.445376 0.237890 9 1 0 -3.087782 1.139757 -0.449840 10 1 0 -3.087735 -1.139997 -0.448151 11 1 0 -0.963579 -2.445283 0.238823 12 1 0 -0.370064 -1.244789 2.300087 13 1 0 -1.883255 -1.172492 -1.712883 14 1 0 -1.882413 1.171058 -1.713720 15 6 0 0.755797 0.691692 -0.889945 16 6 0 0.755701 -0.691688 -0.889876 17 6 0 2.587429 -0.000004 0.207511 18 1 0 2.855642 -0.000014 1.267678 19 1 0 3.494634 0.000103 -0.422542 20 8 0 1.797033 1.144038 -0.083010 21 8 0 1.797229 -1.144061 -0.083211 22 1 0 0.450687 1.346207 -1.694900 23 1 0 0.450373 -1.346239 -1.694715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534406 0.9991004 0.9274685 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 649.1531757920 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= 1.09D-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) = -500.490586529 A.U. after 1 cycles NFock= 1 Conv=0.48D-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= 1.28D+02 6.57D+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= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.89D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.68D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00641 -0.83059 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64147 -0.60785 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13384 0.14567 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54683 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69178 0.72548 0.73816 0.74711 Alpha virt. eigenvalues -- 0.76307 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85911 0.86661 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05344 1.07612 1.12045 1.12967 1.14033 Alpha virt. eigenvalues -- 1.14811 1.19963 1.20300 1.25153 1.28998 Alpha virt. eigenvalues -- 1.31434 1.32933 1.39993 1.41506 1.44141 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53315 1.56388 1.58417 Alpha virt. eigenvalues -- 1.62901 1.64403 1.67986 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87090 1.89382 Alpha virt. eigenvalues -- 1.89864 1.94418 1.96129 1.96314 1.98888 Alpha virt. eigenvalues -- 2.01318 2.01547 2.02326 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09886 2.11356 2.18125 2.18374 2.23785 Alpha virt. eigenvalues -- 2.26190 2.27823 2.27964 2.31630 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45990 2.46407 Alpha virt. eigenvalues -- 2.48234 2.51091 2.55043 2.59079 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76759 2.80347 2.88870 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13759 4.01190 4.12435 4.12775 Alpha virt. eigenvalues -- 4.22313 4.28836 4.36078 4.37994 4.44863 Alpha virt. eigenvalues -- 4.50901 4.60328 4.87098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863685 0.567576 -0.024797 -0.030111 -0.040456 0.513857 2 C 0.567576 4.996714 0.371255 -0.035098 -0.023077 -0.040451 3 C -0.024797 0.371255 5.075077 0.329149 -0.035086 -0.030122 4 C -0.030111 -0.035098 0.329149 5.075093 0.371220 -0.024796 5 C -0.040456 -0.023077 -0.035086 0.371220 4.996814 0.567519 6 C 0.513857 -0.040451 -0.030122 -0.024796 0.567519 4.863796 7 H 0.366954 -0.049075 0.005622 -0.000116 0.005863 -0.050073 8 H -0.038390 0.361728 -0.053192 0.005215 0.000197 0.007059 9 H -0.005801 -0.034285 0.368639 -0.035153 0.002209 0.001825 10 H 0.001830 0.002202 -0.035154 0.368643 -0.034293 -0.005812 11 H 0.007059 0.000197 0.005215 -0.053188 0.361728 -0.038391 12 H -0.050068 0.005862 -0.000116 0.005621 -0.049079 0.366956 13 H 0.000899 0.001632 -0.028746 0.356918 -0.037702 0.003492 14 H 0.003488 -0.037718 0.356903 -0.028741 0.001626 0.000900 15 C -0.014279 0.108689 -0.016324 -0.008680 -0.005098 -0.027146 16 C -0.027138 -0.005102 -0.008678 -0.016345 0.108709 -0.014283 17 C 0.002093 0.001062 0.000003 0.000003 0.001062 0.002094 18 H -0.000027 0.000223 -0.000003 -0.000003 0.000223 -0.000026 19 H 0.000173 -0.000104 0.000003 0.000003 -0.000104 0.000173 20 O 0.001627 -0.020447 0.000366 0.000172 -0.000065 0.002499 21 O 0.002491 -0.000062 0.000171 0.000368 -0.020453 0.001623 22 H -0.000242 -0.025386 -0.002072 0.000178 0.001567 0.001156 23 H 0.001155 0.001567 0.000176 -0.002061 -0.025397 -0.000240 7 8 9 10 11 12 1 C 0.366954 -0.038390 -0.005801 0.001830 0.007059 -0.050068 2 C -0.049075 0.361728 -0.034285 0.002202 0.000197 0.005862 3 C 0.005622 -0.053192 0.368639 -0.035154 0.005215 -0.000116 4 C -0.000116 0.005215 -0.035153 0.368643 -0.053188 0.005621 5 C 0.005863 0.000197 0.002209 -0.034293 0.361728 -0.049079 6 C -0.050073 0.007059 0.001825 -0.005812 -0.038391 0.366956 7 H 0.612038 -0.007912 -0.000064 -0.000002 -0.000146 -0.007056 8 H -0.007912 0.610158 -0.000544 -0.000109 -0.000003 -0.000146 9 H -0.000064 -0.000544 0.601481 -0.010679 -0.000109 -0.000002 10 H -0.000002 -0.000109 -0.010679 0.601465 -0.000540 -0.000064 11 H -0.000146 -0.000003 -0.000109 -0.000540 0.610152 -0.007910 12 H -0.007056 -0.000146 -0.000002 -0.000064 -0.007910 0.612033 13 H 0.000016 -0.000165 0.004709 -0.043444 -0.001214 -0.000185 14 H -0.000185 -0.001208 -0.043455 0.004713 -0.000165 0.000016 15 C 0.000047 -0.008925 0.002107 0.000388 0.000945 0.000247 16 C 0.000247 0.000944 0.000388 0.002107 -0.008930 0.000047 17 C 0.000109 -0.000074 0.000000 0.000000 -0.000074 0.000109 18 H 0.000088 0.000003 0.000000 0.000000 0.000003 0.000088 19 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000002 20 O 0.000455 0.000694 -0.000024 -0.000001 -0.000014 -0.000013 21 O -0.000013 -0.000014 -0.000001 -0.000024 0.000695 0.000455 22 H -0.000105 0.000007 -0.000275 0.000014 -0.000045 0.000012 23 H 0.000012 -0.000045 0.000014 -0.000275 0.000006 -0.000105 13 14 15 16 17 18 1 C 0.000899 0.003488 -0.014279 -0.027138 0.002093 -0.000027 2 C 0.001632 -0.037718 0.108689 -0.005102 0.001062 0.000223 3 C -0.028746 0.356903 -0.016324 -0.008678 0.000003 -0.000003 4 C 0.356918 -0.028741 -0.008680 -0.016345 0.000003 -0.000003 5 C -0.037702 0.001626 -0.005098 0.108709 0.001062 0.000223 6 C 0.003492 0.000900 -0.027146 -0.014283 0.002094 -0.000026 7 H 0.000016 -0.000185 0.000047 0.000247 0.000109 0.000088 8 H -0.000165 -0.001208 -0.008925 0.000944 -0.000074 0.000003 9 H 0.004709 -0.043455 0.002107 0.000388 0.000000 0.000000 10 H -0.043444 0.004713 0.000388 0.002107 0.000000 0.000000 11 H -0.001214 -0.000165 0.000945 -0.008930 -0.000074 0.000003 12 H -0.000185 0.000016 0.000247 0.000047 0.000109 0.000088 13 H 0.625224 -0.011486 0.000464 -0.005285 -0.000011 -0.000001 14 H -0.011486 0.625269 -0.005294 0.000464 -0.000011 -0.000001 15 C 0.000464 -0.005294 4.925838 0.511376 -0.062516 0.005089 16 C -0.005285 0.000464 0.511376 4.925820 -0.062516 0.005083 17 C -0.000011 -0.000011 -0.062516 -0.062516 4.653406 0.370049 18 H -0.000001 -0.000001 0.005089 0.005083 0.370049 0.603082 19 H 0.000001 0.000001 0.005050 0.005054 0.344923 -0.067648 20 O -0.000004 0.000142 0.232643 -0.040894 0.265661 -0.034084 21 O 0.000142 -0.000004 -0.040898 0.232654 0.265680 -0.034083 22 H -0.000510 0.007918 0.363417 -0.045558 0.005512 -0.000316 23 H 0.007909 -0.000512 -0.045546 0.363410 0.005512 -0.000316 19 20 21 22 23 1 C 0.000173 0.001627 0.002491 -0.000242 0.001155 2 C -0.000104 -0.020447 -0.000062 -0.025386 0.001567 3 C 0.000003 0.000366 0.000171 -0.002072 0.000176 4 C 0.000003 0.000172 0.000368 0.000178 -0.002061 5 C -0.000104 -0.000065 -0.020453 0.001567 -0.025397 6 C 0.000173 0.002499 0.001623 0.001156 -0.000240 7 H 0.000002 0.000455 -0.000013 -0.000105 0.000012 8 H 0.000000 0.000694 -0.000014 0.000007 -0.000045 9 H 0.000000 -0.000024 -0.000001 -0.000275 0.000014 10 H 0.000000 -0.000001 -0.000024 0.000014 -0.000275 11 H 0.000000 -0.000014 0.000695 -0.000045 0.000006 12 H 0.000002 -0.000013 0.000455 0.000012 -0.000105 13 H 0.000001 -0.000004 0.000142 -0.000510 0.007909 14 H 0.000001 0.000142 -0.000004 0.007918 -0.000512 15 C 0.005050 0.232643 -0.040898 0.363417 -0.045546 16 C 0.005054 -0.040894 0.232654 -0.045558 0.363410 17 C 0.344923 0.265661 0.265680 0.005512 0.005512 18 H -0.067648 -0.034084 -0.034083 -0.000316 -0.000316 19 H 0.685949 -0.050458 -0.050477 0.000721 0.000721 20 O -0.050458 8.198858 -0.046016 -0.034867 0.002096 21 O -0.050477 -0.046016 8.198881 0.002094 -0.034867 22 H 0.000721 -0.034867 0.002094 0.566954 -0.000242 23 H 0.000721 0.002096 -0.034867 -0.000242 0.566960 Mulliken charges: 1 1 C -0.101578 2 C -0.147903 3 C -0.278293 4 C -0.278291 5 C -0.147928 6 C -0.101605 7 H 0.123296 8 H 0.124721 9 H 0.149019 10 H 0.149034 11 H 0.124729 12 H 0.123298 13 H 0.127349 14 H 0.127340 15 C 0.078408 16 C 0.078425 17 C 0.207921 18 H 0.152576 19 H 0.126017 20 O -0.478328 21 O -0.478343 22 H 0.160067 23 H 0.160069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021719 2 C -0.023182 3 C -0.001933 4 C -0.001908 5 C -0.023199 6 C 0.021693 15 C 0.238475 16 C 0.238493 17 C 0.486514 20 O -0.478328 21 O -0.478343 APT charges: 1 1 C -0.067997 2 C 0.096338 3 C 0.094299 4 C 0.094283 5 C 0.096387 6 C -0.068104 7 H 0.007982 8 H -0.023353 9 H -0.051917 10 H -0.051918 11 H -0.023342 12 H 0.007987 13 H -0.045909 14 H -0.045917 15 C 0.311520 16 C 0.311577 17 C 0.812944 18 H -0.052749 19 H -0.128395 20 O -0.647095 21 O -0.647163 22 H 0.010253 23 H 0.010292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060015 2 C 0.072984 3 C -0.003535 4 C -0.003545 5 C 0.073045 6 C -0.060117 15 C 0.321773 16 C 0.321868 17 C 0.631800 20 O -0.647095 21 O -0.647163 Electronic spatial extent (au): = 1485.1197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1442 XY= 0.0011 XZ= 2.8241 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4440 YY= -2.3014 ZZ= 1.8574 XY= 0.0011 XZ= 2.8241 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7694 YYY= 0.0008 ZZZ= -0.9039 XYY= -4.0790 XXY= 0.0016 XXZ= 0.4497 XZZ= 11.0199 YZZ= 0.0007 YYZ= -2.8060 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8465 YYYY= -453.5173 ZZZZ= -374.8170 XXXY= 0.0055 XXXZ= 18.8534 YYYX= -0.0013 YYYZ= 0.0008 ZZZX= 10.3955 ZZZY= 0.0039 XXYY= -281.2120 XXZZ= -255.2181 YYZZ= -134.4998 XXYZ= -0.0061 YYXZ= 1.1868 ZZXY= 0.0021 N-N= 6.491531757920D+02 E-N=-2.463414171060D+03 KE= 4.958694444740D+02 Exact polarizability: 113.353 -0.001 96.186 -1.770 -0.002 95.220 Approx polarizability: 162.473 -0.006 175.997 -16.891 -0.007 166.124 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 --- -520.9825 -6.5259 -4.8769 -4.8588 -0.0002 0.0005 Low frequencies --- 0.0005 65.8679 111.1125 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1835150 6.7633470 5.4547333 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 -- -520.9825 65.8575 111.1118 Red. masses -- 7.0572 3.4208 2.2871 Frc consts -- 1.1286 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 2 6 0.28 -0.09 -0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 3 6 0.00 0.00 -0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 4 6 0.00 0.00 -0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 5 6 0.28 0.09 -0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 6 6 0.01 0.06 0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 7 1 -0.20 0.00 0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 8 1 0.13 -0.06 -0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 9 1 0.06 0.02 0.15 0.01 0.01 0.33 -0.01 0.00 0.08 10 1 0.06 -0.02 0.15 -0.01 0.00 -0.33 -0.01 0.00 0.08 11 1 0.13 0.06 -0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 12 1 -0.20 0.00 0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 13 1 -0.11 0.01 -0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 14 1 -0.11 -0.01 -0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 15 6 -0.28 0.10 0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 16 6 -0.28 -0.10 0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 17 6 -0.02 0.00 -0.02 0.00 0.11 0.00 -0.13 0.00 0.24 18 1 -0.03 0.00 -0.01 0.00 0.26 0.00 -0.55 0.00 0.35 19 1 -0.01 0.00 0.01 0.00 0.03 0.00 0.13 0.00 0.62 20 8 -0.01 0.00 -0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 21 8 -0.01 0.00 -0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 22 1 0.21 -0.16 -0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 23 1 0.21 0.16 -0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 4 5 6 A A A Frequencies -- 131.8515 162.6387 167.6331 Red. masses -- 4.4032 2.6028 4.6584 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 2 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 3 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 4 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 6 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 7 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 9 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 10 1 -0.20 0.18 0.12 0.09 -0.18 -0.39 -0.05 0.00 0.14 11 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 12 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 13 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 -0.08 19 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 20 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 21 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 22 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 23 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 7 8 9 A A A Frequencies -- 232.5730 264.5884 391.1533 Red. masses -- 4.1725 4.1078 3.2720 Frc consts -- 0.1330 0.1694 0.2950 IR Inten -- 0.0751 0.7799 3.5604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 2 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 3 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 5 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 6 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 7 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 8 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 9 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 10 1 -0.02 0.21 0.29 0.18 0.01 -0.29 -0.05 -0.02 -0.30 11 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 12 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 13 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 18 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 19 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 20 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 21 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 22 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 23 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 10 11 12 A A A Frequencies -- 527.5232 549.2943 582.5748 Red. masses -- 3.2833 5.4808 3.8357 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0235 0.0081 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.03 2 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 3 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 5 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 6 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 7 1 0.52 -0.08 -0.21 0.04 0.02 0.32 0.28 0.00 -0.09 8 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 9 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 10 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 11 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 12 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 13 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 14 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 15 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 16 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 17 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 18 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 19 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 20 8 -0.03 0.01 0.05 -0.02 -0.01 0.00 0.04 -0.01 -0.09 21 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 22 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 23 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 13 14 15 A A A Frequencies -- 597.3822 701.0126 744.6253 Red. masses -- 5.4919 1.1697 6.5785 Frc consts -- 1.1547 0.3387 2.1491 IR Inten -- 2.4049 19.8485 1.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 3 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 -0.01 -0.01 4 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 0.01 -0.01 5 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 0.01 0.00 6 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 7 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 -0.20 0.05 0.09 8 1 0.08 0.31 0.01 0.40 -0.10 -0.21 -0.17 0.02 0.07 9 1 0.09 -0.10 0.21 0.00 0.00 0.00 0.01 -0.03 0.06 10 1 0.09 0.10 0.21 0.00 0.00 0.00 0.01 0.03 0.06 11 1 0.08 -0.31 0.01 0.40 0.10 -0.21 -0.17 -0.02 0.07 12 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 -0.20 -0.05 0.09 13 1 -0.08 0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 -0.01 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 -0.06 0.02 -0.01 15 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 0.11 0.03 0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 0.11 -0.03 0.07 17 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 -0.07 18 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 19 1 0.00 0.00 0.01 -0.03 0.00 -0.02 -0.38 0.00 -0.27 20 8 0.00 0.01 -0.01 0.00 0.03 0.00 0.01 0.39 -0.01 21 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 22 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 -0.01 -0.27 -0.12 23 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 -0.01 0.27 -0.12 16 17 18 A A A Frequencies -- 781.2258 817.5988 818.4167 Red. masses -- 1.1467 1.6043 1.5526 Frc consts -- 0.4123 0.6319 0.6127 IR Inten -- 15.4318 0.8887 26.6656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 2 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 3 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 4 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 5 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 6 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 7 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.14 -0.05 0.00 8 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 9 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 10 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 11 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 12 1 0.27 0.08 -0.09 -0.27 -0.01 0.07 -0.14 -0.05 0.00 13 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 14 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 15 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 16 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 20 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 21 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 22 1 0.38 -0.18 -0.33 -0.01 -0.02 0.05 0.40 -0.20 -0.48 23 1 0.38 0.18 -0.33 0.01 -0.02 -0.05 -0.40 -0.20 0.48 19 20 21 A A A Frequencies -- 837.5977 849.3912 866.8505 Red. masses -- 1.9916 1.6195 3.8451 Frc consts -- 0.8232 0.6884 1.7023 IR Inten -- 0.6356 1.7949 11.9735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 3 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 4 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 5 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 6 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 7 1 -0.09 0.02 -0.05 0.26 0.01 -0.18 0.14 -0.01 -0.05 8 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 9 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 10 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 11 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 12 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 13 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 19 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 22 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 23 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 22 23 24 A A A Frequencies -- 925.8667 961.4658 961.7347 Red. masses -- 2.1420 1.2949 1.7613 Frc consts -- 1.0819 0.7053 0.9598 IR Inten -- 0.6557 0.1783 0.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 0.05 0.02 -0.01 -0.13 -0.04 -0.03 2 6 0.08 0.13 0.03 -0.08 0.00 0.01 0.02 0.10 0.00 3 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 0.07 -0.04 0.01 4 6 0.10 -0.04 0.11 0.02 0.03 0.01 -0.07 -0.04 -0.01 5 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 -0.01 0.10 0.00 6 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 0.12 -0.04 0.03 7 1 -0.10 -0.23 0.24 -0.30 0.09 0.13 0.54 -0.12 -0.32 8 1 0.26 0.11 0.08 0.40 -0.08 -0.35 -0.05 0.11 0.12 9 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 0.08 -0.07 0.11 10 1 0.16 -0.21 0.12 -0.02 0.15 0.01 -0.08 -0.08 -0.11 11 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 0.04 0.11 -0.10 12 1 0.10 -0.23 -0.24 -0.32 -0.10 0.14 -0.53 -0.12 0.32 13 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 0.09 -0.06 0.03 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 -0.09 -0.06 -0.03 15 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 -0.01 0.02 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 -0.01 -0.02 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 18 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 19 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.02 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 22 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 0.03 0.00 0.01 23 1 0.05 0.03 -0.06 0.08 0.16 -0.12 -0.04 -0.01 -0.01 25 26 27 A A A Frequencies -- 972.1314 1008.1446 1016.9058 Red. masses -- 3.5436 1.7771 5.8211 Frc consts -- 1.9731 1.0642 3.5466 IR Inten -- 62.0208 6.3581 2.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 2 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 3 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 4 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 5 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 6 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 7 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 8 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 9 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 10 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 11 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 12 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 13 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 18 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 19 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 20 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 21 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 22 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 23 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 28 29 30 A A A Frequencies -- 1024.9509 1051.8614 1072.3601 Red. masses -- 2.8540 2.0157 1.8903 Frc consts -- 1.7665 1.3140 1.2807 IR Inten -- 4.6099 5.3932 82.6052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 2 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 3 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 4 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 5 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 6 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 7 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 8 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 9 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 10 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 11 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 12 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 13 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 15 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 16 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 17 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 18 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 19 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 20 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 21 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 22 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 23 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 31 32 33 A A A Frequencies -- 1080.2405 1111.3726 1163.9653 Red. masses -- 3.0194 1.7462 1.5057 Frc consts -- 2.0759 1.2708 1.2019 IR Inten -- 1.4124 4.7899 9.4392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.00 0.00 0.02 0.03 0.11 0.04 0.00 0.00 0.00 4 6 0.00 0.00 -0.02 0.03 -0.11 0.04 0.00 0.00 0.00 5 6 -0.01 0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 6 6 0.01 0.00 0.01 0.01 -0.10 0.04 0.00 0.00 0.00 7 1 -0.02 0.02 -0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 8 1 0.02 0.01 0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 9 1 -0.01 0.03 -0.05 0.08 0.24 0.07 0.01 0.02 0.01 10 1 0.01 0.03 0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 11 1 -0.02 0.01 -0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 12 1 0.02 0.02 0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 13 1 -0.03 -0.03 -0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 14 1 0.03 -0.03 0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 15 6 -0.13 0.00 -0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 16 6 0.13 0.00 0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 18 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 19 1 0.00 -0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 20 8 0.12 -0.05 0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 21 8 -0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 0.02 -0.04 22 1 -0.60 0.07 0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 23 1 0.60 0.07 -0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 34 35 36 A A A Frequencies -- 1187.6637 1191.3302 1198.8776 Red. masses -- 1.1784 1.1627 1.9794 Frc consts -- 0.9794 0.9723 1.6762 IR Inten -- 65.0589 0.0079 235.8868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.01 2 6 0.00 0.00 0.02 -0.02 0.04 -0.06 0.01 0.00 0.00 3 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.02 0.04 0.06 0.01 0.00 0.00 6 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.01 7 1 -0.06 0.37 -0.22 0.06 -0.36 0.21 0.03 -0.21 0.13 8 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 -0.13 0.01 -0.19 9 1 0.03 0.01 0.04 0.04 0.09 0.02 0.04 0.10 0.02 10 1 0.03 -0.01 0.04 -0.04 0.09 -0.02 0.04 -0.10 0.02 11 1 0.22 0.02 0.34 0.24 0.05 0.49 -0.13 -0.01 -0.19 12 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 0.03 0.21 0.12 13 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 0.05 -0.12 0.05 14 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 0.05 0.12 0.05 15 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 -0.06 16 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 -0.06 17 6 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 -0.06 18 1 -0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 -0.04 19 1 0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 0.05 20 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 0.08 21 8 0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 0.08 22 1 -0.03 -0.06 -0.07 -0.03 0.00 0.01 -0.37 -0.35 -0.20 23 1 -0.03 0.06 -0.07 0.03 0.00 -0.01 -0.37 0.35 -0.20 37 38 39 A A A Frequencies -- 1212.5725 1233.9273 1290.5928 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3208 4.8086 3.6953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.03 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.03 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 5 6 0.00 0.00 0.00 -0.04 0.01 0.03 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 0.01 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.03 -0.01 0.01 9 1 0.00 0.00 0.00 0.25 0.43 0.28 0.16 0.48 0.15 10 1 0.00 0.00 0.00 0.25 -0.43 0.28 -0.16 0.48 -0.15 11 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 -0.01 -0.01 12 1 0.00 0.01 0.00 0.02 0.17 0.09 -0.01 0.02 0.01 13 1 0.00 0.00 0.00 -0.15 0.22 -0.15 0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 -0.09 -0.42 -0.14 15 6 0.02 0.00 0.03 -0.01 0.00 0.00 0.01 0.01 0.01 16 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 20 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 -0.03 -0.06 -0.04 23 1 0.03 -0.08 0.02 0.11 -0.06 0.01 0.03 -0.06 0.04 40 41 42 A A A Frequencies -- 1305.0213 1324.0155 1370.2899 Red. masses -- 1.2559 1.9312 1.3238 Frc consts -- 1.2602 1.9946 1.4646 IR Inten -- 0.5260 9.8575 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.05 0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.06 -0.02 -0.08 0.01 -0.01 0.03 3 6 0.00 0.00 -0.01 0.06 0.13 0.05 0.05 0.08 0.05 4 6 0.00 0.00 0.01 0.06 -0.13 0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.00 -0.06 0.02 -0.08 -0.01 -0.01 -0.03 6 6 0.00 0.00 0.00 0.02 0.05 0.06 -0.01 -0.03 -0.02 7 1 0.00 0.01 -0.01 0.04 -0.14 0.12 -0.03 0.23 -0.13 8 1 0.00 0.00 -0.01 -0.06 -0.02 -0.03 -0.16 -0.01 -0.28 9 1 -0.02 -0.07 -0.03 -0.13 -0.27 -0.13 -0.13 -0.29 -0.13 10 1 0.02 -0.06 0.03 -0.13 0.27 -0.14 0.13 -0.29 0.13 11 1 0.00 0.00 0.01 -0.06 0.02 -0.03 0.16 -0.01 0.28 12 1 0.00 0.01 0.01 0.04 0.14 0.12 0.03 0.23 0.13 13 1 0.00 0.07 -0.02 -0.23 0.42 -0.23 0.18 -0.35 0.17 14 1 0.00 0.07 0.02 -0.23 -0.42 -0.23 -0.18 -0.35 -0.17 15 6 0.06 0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 16 6 -0.06 0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.40 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.36 -0.46 -0.22 -0.14 -0.07 -0.02 0.01 0.00 0.00 23 1 0.36 -0.46 0.22 -0.14 0.07 -0.02 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1407 1459.6481 1461.2942 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8407 1.6901 3.5773 IR Inten -- 2.7883 5.4423 58.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 2 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 3 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 4 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 5 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 6 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.11 -0.08 8 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 9 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 10 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 11 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 12 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 13 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 14 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 15 6 0.00 0.00 0.00 -0.04 -0.03 -0.04 0.07 0.23 0.01 16 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 17 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 18 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 -0.01 0.03 19 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 -0.07 20 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 21 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 22 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.18 23 1 0.00 0.00 0.00 -0.11 0.15 -0.05 -0.41 0.16 -0.17 46 47 48 A A A Frequencies -- 1483.5703 1518.1624 1539.0129 Red. masses -- 1.8471 1.0984 1.2154 Frc consts -- 2.3953 1.4916 1.6961 IR Inten -- 9.7211 0.8046 9.8836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 2 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 3 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 4 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 6 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 8 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 9 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 10 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 11 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 12 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 13 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 19 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 23 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 49 50 51 A A A Frequencies -- 1568.9972 1573.4812 1613.1542 Red. masses -- 2.6906 1.2356 3.8026 Frc consts -- 3.9025 1.8024 5.8302 IR Inten -- 18.6726 1.1827 1.7830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 2 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 3 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 6 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 7 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 9 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 10 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 11 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 12 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 13 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 14 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 15 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 16 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 17 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 18 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 19 1 -0.23 0.00 -0.36 0.38 0.00 0.57 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 23 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 52 53 54 A A A Frequencies -- 2966.6981 3016.5027 3032.3292 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7452 IR Inten -- 203.6954 36.2160 76.4605 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 -0.04 0.03 -0.02 -0.03 0.03 -0.02 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 9 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 10 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.15 11 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.41 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.10 -0.16 0.43 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4215 3058.2863 3111.4732 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9809 6.0807 6.2504 IR Inten -- 3.7664 54.7733 40.9747 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 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 4 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.37 -0.13 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 10 1 -0.35 -0.12 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 0.21 0.55 -0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.11 0.20 -0.53 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 58 59 60 A A A Frequencies -- 3160.3521 3163.3300 3182.8027 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0039 2.4070 29.6870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.01 0.01 0.01 -0.02 -0.02 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.03 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 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 6 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.02 0.04 7 1 -0.13 -0.16 -0.24 -0.08 -0.11 -0.16 0.26 0.31 0.49 8 1 0.08 0.62 -0.03 0.09 0.67 -0.03 0.04 0.31 -0.02 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 1 -0.09 0.62 0.03 0.09 -0.66 -0.03 -0.04 0.31 0.02 12 1 0.13 -0.16 0.24 -0.08 0.10 -0.16 -0.26 0.31 -0.49 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6348 3240.2344 3259.6185 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2852 0.3592 8.2318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 16 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 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 0.21 -0.43 0.52 -0.20 0.44 -0.51 23 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 -0.20 -0.44 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 923.878211806.366231945.87869 X 0.99964 0.00001 0.02684 Y -0.00001 1.00000 -0.00002 Z -0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99910 0.92747 1 imaginary frequencies ignored. Zero-point vibrational energy 507888.6 (Joules/Mol) 121.38828 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.86 189.70 234.00 241.19 (Kelvin) 334.62 380.68 562.78 758.99 790.31 838.19 859.50 1008.60 1071.35 1124.01 1176.34 1177.52 1205.11 1222.08 1247.20 1332.11 1383.33 1383.72 1398.68 1450.49 1463.10 1474.67 1513.39 1542.89 1554.22 1599.02 1674.68 1708.78 1714.06 1724.92 1744.62 1775.34 1856.87 1877.63 1904.96 1971.54 2021.68 2100.11 2102.47 2134.52 2184.29 2214.29 2257.43 2263.89 2320.97 4268.41 4340.07 4362.84 4364.41 4400.19 4476.71 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193445 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297142 Sum of electronic and thermal Energies= -500.287654 Sum of electronic and thermal Enthalpies= -500.286710 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.342 36.670 95.633 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.708 25.101 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132951D-72 -72.876308 -167.803900 Total V=0 0.126419D+17 16.101811 37.075791 Vib (Bot) 0.279575D-86 -86.553502 -199.296803 Vib (Bot) 1 0.313336D+01 0.496010 1.142106 Vib (Bot) 2 0.184286D+01 0.265492 0.611317 Vib (Bot) 3 0.154545D+01 0.189055 0.435316 Vib (Bot) 4 0.124202D+01 0.094128 0.216738 Vib (Bot) 5 0.120311D+01 0.080305 0.184908 Vib (Bot) 6 0.845909D+00 -0.072676 -0.167343 Vib (Bot) 7 0.732422D+00 -0.135239 -0.311399 Vib (Bot) 8 0.458600D+00 -0.338566 -0.779577 Vib (Bot) 9 0.303868D+00 -0.517314 -1.191160 Vib (Bot) 10 0.285892D+00 -0.543798 -1.252141 Vib (Bot) 11 0.260892D+00 -0.583539 -1.343649 Vib (Bot) 12 0.250630D+00 -0.600968 -1.383779 Vib (V=0) 0.265838D+03 2.424617 5.582888 Vib (V=0) 1 0.367300D+01 0.565021 1.301009 Vib (V=0) 2 0.240948D+01 0.381924 0.879412 Vib (V=0) 3 0.212432D+01 0.327220 0.753453 Vib (V=0) 4 0.183888D+01 0.264554 0.609159 Vib (V=0) 5 0.180287D+01 0.255964 0.589379 Vib (V=0) 6 0.148263D+01 0.171033 0.393818 Vib (V=0) 7 0.138682D+01 0.142019 0.327010 Vib (V=0) 8 0.117846D+01 0.071316 0.164212 Vib (V=0) 9 0.108509D+01 0.035468 0.081667 Vib (V=0) 10 0.107596D+01 0.031798 0.073217 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 Vib (V=0) 12 0.105930D+01 0.025018 0.057607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645081D+06 5.809615 13.377132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003346 0.000003481 0.000011326 2 6 -0.000005825 -0.000002591 -0.000008596 3 6 0.000002799 0.000002239 -0.000002052 4 6 0.000000639 -0.000001200 0.000001069 5 6 0.000002687 -0.000000532 -0.000006844 6 6 -0.000002336 -0.000006079 0.000004172 7 1 0.000001627 -0.000000083 -0.000000230 8 1 0.000003118 -0.000000818 -0.000000841 9 1 -0.000000443 0.000000845 -0.000000342 10 1 0.000000094 0.000000262 -0.000003444 11 1 -0.000000366 -0.000000319 -0.000000887 12 1 0.000000587 -0.000000448 -0.000000134 13 1 -0.000001961 -0.000000433 -0.000000902 14 1 -0.000000458 0.000000291 -0.000001092 15 6 0.000027121 -0.000024432 -0.000006633 16 6 -0.000010335 0.000029737 0.000001626 17 6 -0.000003500 -0.000017823 0.000014591 18 1 -0.000001717 0.000003185 0.000002772 19 1 0.000004555 -0.000002431 -0.000000644 20 8 -0.000031634 0.000012069 0.000002103 21 8 0.000016218 0.000006678 0.000000111 22 1 0.000004447 0.000000311 0.000000982 23 1 -0.000008664 -0.000001907 -0.000006111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031634 RMS 0.000008505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020430 RMS 0.000003500 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 --- -0.03049 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01324 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02913 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04633 Eigenvalues --- 0.04970 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19477 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32977 0.33211 Eigenvalues --- 0.33249 0.33664 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40586 Eigenvalues --- 0.42544 0.43453 0.44316 Eigenvectors required to have negative eigenvalues: R15 R6 D69 D67 D73 1 -0.56950 -0.56937 -0.17311 0.17305 0.15256 D76 D47 D1 D38 D11 1 -0.15252 -0.12041 0.12039 0.11464 -0.11463 Angle between quadratic step and forces= 81.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024992 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00001 0.00000 0.00001 0.00001 2.61306 R2 2.66722 0.00000 0.00000 0.00001 0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.86222 0.00000 0.00000 0.00001 0.00001 2.86224 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 4.34838 0.00000 0.00000 -0.00006 -0.00006 4.34832 R7 2.94356 0.00000 0.00000 -0.00001 -0.00001 2.94355 R8 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R9 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R10 2.86225 0.00000 0.00000 -0.00001 -0.00001 2.86224 R11 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.61307 0.00001 0.00000 0.00000 0.00000 2.61306 R14 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R15 4.34796 0.00000 0.00000 0.00037 0.00037 4.34833 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.61421 0.00002 0.00000 0.00004 0.00004 2.61425 R18 2.63204 0.00002 0.00000 0.00008 0.00008 2.63212 R19 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R20 2.63217 0.00000 0.00000 -0.00005 -0.00005 2.63212 R21 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R22 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R23 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 R24 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R25 2.68434 0.00001 0.00000 0.00005 0.00005 2.68440 A1 2.06896 0.00000 0.00000 -0.00003 -0.00003 2.06893 A2 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A3 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A4 2.10614 0.00000 0.00000 -0.00007 -0.00007 2.10607 A5 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A6 1.69843 0.00000 0.00000 0.00006 0.00006 1.69849 A7 2.02370 0.00000 0.00000 -0.00001 -0.00001 2.02368 A8 1.64384 0.00000 0.00000 0.00010 0.00010 1.64394 A9 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A10 1.96916 0.00000 0.00000 0.00002 0.00002 1.96918 A11 1.88602 0.00000 0.00000 -0.00005 -0.00005 1.88597 A12 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A13 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A14 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93667 A15 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A16 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A17 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A18 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A19 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A20 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A21 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A22 2.10598 0.00000 0.00000 0.00009 0.00009 2.10607 A23 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A24 1.64403 0.00000 0.00000 -0.00010 -0.00010 1.64393 A25 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A26 1.69858 0.00000 0.00000 -0.00009 -0.00009 1.69849 A27 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A28 2.06890 0.00000 0.00000 0.00003 0.00003 2.06893 A29 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A30 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A31 1.86831 0.00000 0.00000 0.00007 0.00007 1.86838 A32 1.78484 0.00001 0.00000 -0.00001 -0.00001 1.78483 A33 1.54603 0.00000 0.00000 0.00003 0.00003 1.54605 A34 1.90159 -0.00001 0.00000 -0.00003 -0.00003 1.90156 A35 2.22089 0.00000 0.00000 -0.00001 -0.00001 2.22089 A36 2.03265 0.00001 0.00000 -0.00001 -0.00001 2.03264 A37 1.86848 -0.00001 0.00000 -0.00010 -0.00010 1.86838 A38 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A39 1.54603 0.00000 0.00000 0.00002 0.00002 1.54605 A40 1.90154 0.00000 0.00000 0.00001 0.00001 1.90156 A41 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A42 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A43 1.93003 0.00000 0.00000 0.00002 0.00002 1.93005 A44 1.91212 0.00000 0.00000 0.00008 0.00008 1.91220 A45 1.91223 0.00000 0.00000 -0.00003 -0.00003 1.91220 A46 1.91799 0.00000 0.00000 -0.00004 -0.00004 1.91795 A47 1.91797 0.00000 0.00000 -0.00002 -0.00002 1.91795 A48 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A49 1.84719 0.00000 0.00000 0.00003 0.00003 1.84721 A50 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84721 D1 0.58088 0.00000 0.00000 0.00008 0.00008 0.58096 D2 -2.98714 0.00000 0.00000 -0.00010 -0.00010 -2.98724 D3 -1.15229 0.00000 0.00000 -0.00006 -0.00006 -1.15235 D4 -2.81027 0.00000 0.00000 0.00008 0.00008 -2.81018 D5 -0.09511 0.00000 0.00000 -0.00010 -0.00010 -0.09520 D6 1.73975 0.00000 0.00000 -0.00005 -0.00005 1.73970 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 2.89294 0.00000 0.00000 0.00005 0.00005 2.89298 D9 -2.89304 0.00000 0.00000 0.00005 0.00005 -2.89298 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -0.55002 0.00000 0.00000 -0.00045 -0.00045 -0.55048 D12 1.55857 0.00000 0.00000 -0.00048 -0.00048 1.55808 D13 -2.72496 0.00000 0.00000 -0.00047 -0.00047 -2.72543 D14 3.00563 0.00000 0.00000 -0.00029 -0.00029 3.00534 D15 -1.16897 0.00000 0.00000 -0.00031 -0.00031 -1.16928 D16 0.83069 0.00000 0.00000 -0.00030 -0.00030 0.83039 D17 1.21376 0.00000 0.00000 -0.00034 -0.00034 1.21342 D18 -2.96084 0.00000 0.00000 -0.00036 -0.00036 -2.96120 D19 -0.96117 0.00000 0.00000 -0.00036 -0.00036 -0.96153 D20 0.99677 0.00000 0.00000 -0.00026 -0.00026 0.99651 D21 -1.00121 0.00001 0.00000 -0.00024 -0.00024 -1.00145 D22 -3.03963 0.00000 0.00000 -0.00024 -0.00024 -3.03987 D23 -1.12685 0.00000 0.00000 -0.00022 -0.00022 -1.12706 D24 -3.12482 0.00001 0.00000 -0.00020 -0.00020 -3.12502 D25 1.11995 0.00000 0.00000 -0.00020 -0.00020 1.11975 D26 3.11088 0.00000 0.00000 -0.00023 -0.00023 3.11065 D27 1.11291 0.00001 0.00000 -0.00021 -0.00021 1.11270 D28 -0.92551 0.00000 0.00000 -0.00021 -0.00021 -0.92572 D29 -0.00062 0.00000 0.00000 0.00062 0.00062 0.00000 D30 2.09664 0.00000 0.00000 0.00069 0.00069 2.09732 D31 -2.16798 0.00000 0.00000 0.00066 0.00066 -2.16731 D32 -2.09799 0.00000 0.00000 0.00067 0.00067 -2.09731 D33 -0.00074 0.00000 0.00000 0.00074 0.00074 0.00000 D34 2.01784 0.00000 0.00000 0.00072 0.00072 2.01855 D35 2.16667 0.00000 0.00000 0.00066 0.00066 2.16732 D36 -2.01927 0.00000 0.00000 0.00072 0.00072 -2.01855 D37 -0.00069 0.00000 0.00000 0.00070 0.00070 0.00000 D38 0.55099 0.00000 0.00000 -0.00052 -0.00052 0.55047 D39 -3.00502 0.00000 0.00000 -0.00032 -0.00032 -3.00534 D40 -1.21306 0.00000 0.00000 -0.00037 -0.00037 -1.21342 D41 -1.55753 0.00000 0.00000 -0.00056 -0.00056 -1.55809 D42 1.16964 0.00000 0.00000 -0.00036 -0.00036 1.16928 D43 2.96160 0.00000 0.00000 -0.00041 -0.00041 2.96120 D44 2.72596 0.00000 0.00000 -0.00054 -0.00054 2.72542 D45 -0.83005 0.00000 0.00000 -0.00034 -0.00034 -0.83039 D46 0.96191 0.00000 0.00000 -0.00039 -0.00039 0.96153 D47 -0.58111 0.00000 0.00000 0.00015 0.00015 -0.58096 D48 2.81003 0.00000 0.00000 0.00016 0.00016 2.81018 D49 2.98730 0.00000 0.00000 -0.00006 -0.00006 2.98724 D50 0.09525 0.00000 0.00000 -0.00005 -0.00005 0.09520 D51 1.15235 0.00000 0.00000 0.00000 0.00000 1.15234 D52 -1.73970 0.00000 0.00000 0.00000 0.00000 -1.73970 D53 1.12728 0.00000 0.00000 -0.00022 -0.00022 1.12706 D54 3.12526 0.00000 0.00000 -0.00025 -0.00025 3.12502 D55 -1.11955 0.00000 0.00000 -0.00020 -0.00020 -1.11975 D56 -0.99623 0.00000 0.00000 -0.00028 -0.00028 -0.99651 D57 1.00175 0.00000 0.00000 -0.00030 -0.00030 1.00145 D58 3.04012 0.00000 0.00000 -0.00026 -0.00026 3.03986 D59 -3.11041 0.00000 0.00000 -0.00025 -0.00025 -3.11066 D60 -1.11243 0.00000 0.00000 -0.00027 -0.00027 -1.11270 D61 0.92595 0.00000 0.00000 -0.00023 -0.00023 0.92572 D62 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D63 -1.91829 0.00000 0.00000 0.00035 0.00035 -1.91794 D64 1.77260 0.00000 0.00000 0.00025 0.00025 1.77285 D65 1.91763 0.00001 0.00000 0.00031 0.00031 1.91794 D66 -0.00035 0.00001 0.00000 0.00036 0.00036 0.00000 D67 -2.59265 0.00001 0.00000 0.00025 0.00025 -2.59240 D68 -1.77307 0.00000 0.00000 0.00022 0.00022 -1.77285 D69 2.59214 0.00000 0.00000 0.00026 0.00026 2.59239 D70 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D71 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D72 0.18743 -0.00001 0.00000 -0.00026 -0.00026 0.18717 D73 -2.47156 0.00000 0.00000 -0.00018 -0.00018 -2.47174 D74 -2.16047 0.00000 0.00000 -0.00019 -0.00019 -2.16065 D75 -0.18688 0.00000 0.00000 -0.00029 -0.00029 -0.18717 D76 2.47196 0.00000 0.00000 -0.00022 -0.00022 2.47174 D77 -2.37611 0.00000 0.00000 0.00008 0.00008 -2.37604 D78 1.78322 0.00000 0.00000 0.00003 0.00003 1.78325 D79 -0.30152 0.00000 0.00000 0.00008 0.00008 -0.30144 D80 2.37583 0.00001 0.00000 0.00020 0.00020 2.37604 D81 -1.78344 0.00001 0.00000 0.00020 0.00020 -1.78325 D82 0.30131 0.00000 0.00000 0.00013 0.00013 0.30144 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001178 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-1.034047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5146 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,15) 2.3011 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5577 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0987 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0983 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0983 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3828 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0889 -DE/DX = 0.0 ! ! R15 R(5,16) 2.3008 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0871 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3834 -DE/DX = 0.0 ! ! R18 R(15,20) 1.3928 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0814 -DE/DX = 0.0 ! ! R20 R(16,21) 1.3929 -DE/DX = 0.0 ! ! R21 R(16,23) 1.0814 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0936 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1045 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4205 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1299 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7616 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6728 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.9997 -DE/DX = 0.0 ! ! A6 A(1,2,15) 97.313 -DE/DX = 0.0 ! ! A7 A(3,2,8) 115.9492 -DE/DX = 0.0 ! ! A8 A(3,2,15) 94.1851 -DE/DX = 0.0 ! ! A9 A(8,2,15) 99.4802 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.8244 -DE/DX = 0.0 ! ! A11 A(2,3,9) 108.061 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.1635 -DE/DX = 0.0 ! ! A13 A(4,3,9) 109.1842 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.9634 -DE/DX = 0.0 ! ! A15 A(9,3,14) 105.3225 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.8257 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.1837 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.9626 -DE/DX = 0.0 ! ! A19 A(5,4,10) 108.0552 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.1665 -DE/DX = 0.0 ! ! A21 A(10,4,13) 105.3251 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.6639 -DE/DX = 0.0 ! ! A23 A(4,5,11) 115.9489 -DE/DX = 0.0 ! ! A24 A(4,5,16) 94.1961 -DE/DX = 0.0 ! ! A25 A(6,5,11) 119.0007 -DE/DX = 0.0 ! ! A26 A(6,5,16) 97.3215 -DE/DX = 0.0 ! ! A27 A(11,5,16) 99.4803 -DE/DX = 0.0 ! ! A28 A(1,6,5) 118.5395 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.7627 -DE/DX = 0.0 ! ! A30 A(5,6,12) 120.1322 -DE/DX = 0.0 ! ! A31 A(2,15,16) 107.0464 -DE/DX = 0.0 ! ! A32 A(2,15,20) 102.264 -DE/DX = 0.0 ! ! A33 A(2,15,22) 88.5808 -DE/DX = 0.0 ! ! A34 A(16,15,20) 108.9531 -DE/DX = 0.0 ! ! A35 A(16,15,22) 127.2477 -DE/DX = 0.0 ! ! A36 A(20,15,22) 116.4622 -DE/DX = 0.0 ! ! A37 A(5,16,15) 107.0559 -DE/DX = 0.0 ! ! A38 A(5,16,21) 102.2634 -DE/DX = 0.0 ! ! A39 A(5,16,23) 88.5811 -DE/DX = 0.0 ! ! A40 A(15,16,21) 108.9505 -DE/DX = 0.0 ! ! A41 A(15,16,23) 127.2478 -DE/DX = 0.0 ! ! A42 A(21,16,23) 116.4596 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.5825 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.5566 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.5629 -DE/DX = 0.0 ! ! A46 A(19,17,20) 109.8928 -DE/DX = 0.0 ! ! A47 A(19,17,21) 109.8914 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.2926 -DE/DX = 0.0 ! ! A49 A(15,20,17) 105.8359 -DE/DX = 0.0 ! ! A50 A(16,21,17) 105.838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 33.2821 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -171.1507 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -66.0214 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -161.0164 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -5.4491 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 99.6802 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 165.753 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -165.7589 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0025 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -31.5141 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 89.2992 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -156.1286 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 172.2097 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -66.977 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 47.5952 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 69.5433 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -169.6434 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -55.0711 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 57.1105 -DE/DX = 0.0 ! ! D21 D(1,2,15,20) -57.365 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) -174.1579 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -64.5635 -DE/DX = 0.0 ! ! D24 D(3,2,15,20) -179.0389 -DE/DX = 0.0 ! ! D25 D(3,2,15,22) 64.1681 -DE/DX = 0.0 ! ! D26 D(8,2,15,16) 178.2403 -DE/DX = 0.0 ! ! D27 D(8,2,15,20) 63.7649 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) -53.0281 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) -0.0354 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.1284 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -124.2159 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.2059 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) -0.0421 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 115.6136 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 124.1408 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -115.6955 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) -0.0397 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 31.5694 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -172.1752 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -69.5031 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -89.2402 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 67.0152 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 169.6873 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 156.1862 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -47.5584 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 55.1137 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -33.295 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 161.0027 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 171.1596 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 5.4573 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 66.0247 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -99.6775 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) 64.5884 -DE/DX = 0.0 ! ! D54 D(4,5,16,21) 179.0643 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) -64.1454 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -57.08 -DE/DX = 0.0 ! ! D57 D(6,5,16,21) 57.3958 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) 174.1862 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) -178.2132 -DE/DX = 0.0 ! ! D60 D(11,5,16,21) -63.7374 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 53.053 -DE/DX = 0.0 ! ! D62 D(2,15,16,5) -0.0176 -DE/DX = 0.0 ! ! D63 D(2,15,16,21) -109.9098 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 101.5625 -DE/DX = 0.0 ! ! D65 D(20,15,16,5) 109.872 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) -0.0202 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) -148.5479 -DE/DX = 0.0 ! ! D68 D(22,15,16,5) -101.5892 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) 148.5185 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) -0.0091 -DE/DX = 0.0 ! ! D71 D(2,15,20,17) 123.8076 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 10.7387 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) -141.6102 -DE/DX = 0.0 ! ! D74 D(5,16,21,17) -123.7856 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -10.7073 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) 141.6328 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -136.1412 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 102.1708 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -17.2757 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 136.1252 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -102.1837 -DE/DX = 0.0 ! ! 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language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 33 minutes 23.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Dec 11 20:46:47 2016.