Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023873/Gau-22836.inp" -scrdir="/home/scan-user-1/run/10023873/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22837. 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 12-Dec-2016 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3193338.cx1b/rwf --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; 1/14=-1,18=20,19=15,26=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 -0.50634 0.59444 1.27203 C -0.79562 1.25484 0.0921 C -1.77528 0.66696 -0.90225 C -1.77537 -0.89071 -0.9016 C -0.72872 -1.42995 0.05053 C -0.50607 -0.81699 1.27231 H -0.06318 1.13431 2.10502 H -0.65688 2.33379 0.04331 H -2.78039 1.02817 -0.64442 H -2.78034 -1.25158 -0.64273 H -0.58973 -2.50889 0.00214 H -0.06267 -1.35637 2.10551 H -1.57586 -1.28407 -1.90746 H -1.57502 1.05948 -1.9083 C 0.4484 0.80327 -0.69536 C 0.38186 -0.62808 -0.65319 C 2.28003 0.11158 0.40209 H 2.54825 0.11157 1.46226 H 3.18724 0.11169 -0.22796 O 1.48964 1.25562 0.11157 O 1.48983 -1.03248 0.11137 H 0.14329 1.45779 -1.50032 H 0.07653 -1.28263 -1.45803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 estimate D2E/DX2 ! ! R2 R(1,6) 1.4114 estimate D2E/DX2 ! ! R3 R(1,7) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.5146 estimate D2E/DX2 ! ! R5 R(2,8) 1.0889 estimate D2E/DX2 ! ! R6 R(2,15) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.5577 estimate D2E/DX2 ! ! R8 R(3,9) 1.0987 estimate D2E/DX2 ! ! R9 R(3,14) 1.0983 estimate D2E/DX2 ! ! R10 R(4,5) 1.5142 estimate D2E/DX2 ! ! R11 R(4,10) 1.0987 estimate D2E/DX2 ! ! R12 R(4,13) 1.0983 estimate D2E/DX2 ! ! R13 R(5,6) 1.3849 estimate D2E/DX2 ! ! R14 R(5,11) 1.0889 estimate D2E/DX2 ! ! R15 R(5,16) 1.54 estimate D2E/DX2 ! ! R16 R(6,12) 1.0871 estimate D2E/DX2 ! ! R17 R(15,16) 1.4335 estimate D2E/DX2 ! ! R18 R(15,20) 1.3928 estimate D2E/DX2 ! ! R19 R(15,22) 1.0814 estimate D2E/DX2 ! ! R20 R(16,21) 1.4056 estimate D2E/DX2 ! ! R21 R(16,23) 1.0814 estimate D2E/DX2 ! ! R22 R(17,18) 1.0936 estimate D2E/DX2 ! ! R23 R(17,19) 1.1045 estimate D2E/DX2 ! ! R24 R(17,20) 1.4205 estimate D2E/DX2 ! ! R25 R(17,21) 1.4205 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.5427 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.1299 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.7615 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6728 estimate D2E/DX2 ! ! A5 A(1,2,8) 118.9997 estimate D2E/DX2 ! ! A6 A(1,2,15) 97.313 estimate D2E/DX2 ! ! A7 A(3,2,8) 115.9493 estimate D2E/DX2 ! ! A8 A(3,2,15) 94.1852 estimate D2E/DX2 ! ! A9 A(8,2,15) 99.4802 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.8244 estimate D2E/DX2 ! ! A11 A(2,3,9) 108.0611 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.1635 estimate D2E/DX2 ! ! A13 A(4,3,9) 109.1842 estimate D2E/DX2 ! ! A14 A(4,3,14) 110.9634 estimate D2E/DX2 ! ! A15 A(9,3,14) 105.3225 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.8757 estimate D2E/DX2 ! ! A17 A(3,4,10) 109.1837 estimate D2E/DX2 ! ! A18 A(3,4,13) 110.9626 estimate D2E/DX2 ! ! A19 A(5,4,10) 111.5381 estimate D2E/DX2 ! ! A20 A(5,4,13) 108.8299 estimate D2E/DX2 ! ! A21 A(10,4,13) 105.3252 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.5464 estimate D2E/DX2 ! ! A23 A(4,5,11) 114.4021 estimate D2E/DX2 ! ! A24 A(4,5,16) 91.4734 estimate D2E/DX2 ! ! A25 A(6,5,11) 117.2074 estimate D2E/DX2 ! ! A26 A(6,5,16) 93.2523 estimate D2E/DX2 ! ! A27 A(11,5,16) 113.8009 estimate D2E/DX2 ! ! A28 A(1,6,5) 116.2557 estimate D2E/DX2 ! ! A29 A(1,6,12) 119.7627 estimate D2E/DX2 ! ! A30 A(5,6,12) 121.4754 estimate D2E/DX2 ! ! A31 A(2,15,16) 103.9008 estimate D2E/DX2 ! ! A32 A(2,15,20) 102.264 estimate D2E/DX2 ! ! A33 A(2,15,22) 88.5808 estimate D2E/DX2 ! ! A34 A(16,15,20) 109.995 estimate D2E/DX2 ! ! A35 A(16,15,22) 127.8164 estimate D2E/DX2 ! ! A36 A(20,15,22) 116.4622 estimate D2E/DX2 ! ! A37 A(5,16,15) 124.5292 estimate D2E/DX2 ! ! A38 A(5,16,21) 99.7934 estimate D2E/DX2 ! ! A39 A(5,16,23) 79.7068 estimate D2E/DX2 ! ! A40 A(15,16,21) 105.4668 estimate D2E/DX2 ! ! A41 A(15,16,23) 126.5537 estimate D2E/DX2 ! ! A42 A(21,16,23) 116.9524 estimate D2E/DX2 ! ! A43 A(18,17,19) 110.5825 estimate D2E/DX2 ! ! A44 A(18,17,20) 109.5567 estimate D2E/DX2 ! ! A45 A(18,17,21) 109.5629 estimate D2E/DX2 ! ! A46 A(19,17,20) 109.8929 estimate D2E/DX2 ! ! A47 A(19,17,21) 109.8914 estimate D2E/DX2 ! ! A48 A(20,17,21) 107.2926 estimate D2E/DX2 ! ! A49 A(15,20,17) 105.8359 estimate D2E/DX2 ! ! A50 A(16,21,17) 108.5485 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 33.2821 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -171.1507 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -66.0214 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -161.0164 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -5.4491 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 99.6802 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 3.4386 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 165.753 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -162.317 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.0025 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -31.5141 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 89.2992 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -156.1285 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 172.2097 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -66.977 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 47.5952 estimate D2E/DX2 ! ! D17 D(15,2,3,4) 69.5433 estimate D2E/DX2 ! ! D18 D(15,2,3,9) -169.6434 estimate D2E/DX2 ! ! D19 D(15,2,3,14) -55.0711 estimate D2E/DX2 ! ! D20 D(1,2,15,16) 57.109 estimate D2E/DX2 ! ! D21 D(1,2,15,20) -57.365 estimate D2E/DX2 ! ! D22 D(1,2,15,22) -174.1579 estimate D2E/DX2 ! ! D23 D(3,2,15,16) -64.5649 estimate D2E/DX2 ! ! D24 D(3,2,15,20) -179.0389 estimate D2E/DX2 ! ! D25 D(3,2,15,22) 64.1682 estimate D2E/DX2 ! ! D26 D(8,2,15,16) 178.2388 estimate D2E/DX2 ! ! D27 D(8,2,15,20) 63.7649 estimate D2E/DX2 ! ! D28 D(8,2,15,22) -53.0281 estimate D2E/DX2 ! ! D29 D(2,3,4,5) -3.1495 estimate D2E/DX2 ! ! D30 D(2,3,4,10) 120.1284 estimate D2E/DX2 ! ! D31 D(2,3,4,13) -124.2158 estimate D2E/DX2 ! ! D32 D(9,3,4,5) -123.3201 estimate D2E/DX2 ! ! D33 D(9,3,4,10) -0.0422 estimate D2E/DX2 ! ! D34 D(9,3,4,13) 115.6136 estimate D2E/DX2 ! ! D35 D(14,3,4,5) 121.0266 estimate D2E/DX2 ! ! D36 D(14,3,4,10) -115.6955 estimate D2E/DX2 ! ! D37 D(14,3,4,13) -0.0397 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 39.2279 estimate D2E/DX2 ! ! D39 D(3,4,5,11) -172.485 estimate D2E/DX2 ! ! D40 D(3,4,5,16) -55.4225 estimate D2E/DX2 ! ! D41 D(10,4,5,6) -82.6834 estimate D2E/DX2 ! ! D42 D(10,4,5,11) 65.6037 estimate D2E/DX2 ! ! D43 D(10,4,5,16) -177.3338 estimate D2E/DX2 ! ! D44 D(13,4,5,6) 161.5445 estimate D2E/DX2 ! ! D45 D(13,4,5,11) -50.1684 estimate D2E/DX2 ! ! D46 D(13,4,5,16) 66.8941 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -41.1913 estimate D2E/DX2 ! ! D48 D(4,5,6,12) 156.8207 estimate D2E/DX2 ! ! D49 D(11,5,6,1) 171.374 estimate D2E/DX2 ! ! D50 D(11,5,6,12) 9.386 estimate D2E/DX2 ! ! D51 D(16,5,6,1) 52.4459 estimate D2E/DX2 ! ! D52 D(16,5,6,12) -109.5421 estimate D2E/DX2 ! ! D53 D(4,5,16,15) 64.3444 estimate D2E/DX2 ! ! D54 D(4,5,16,21) -179.0879 estimate D2E/DX2 ! ! D55 D(4,5,16,23) -63.2308 estimate D2E/DX2 ! ! D56 D(6,5,16,15) -56.3651 estimate D2E/DX2 ! ! D57 D(6,5,16,21) 60.2025 estimate D2E/DX2 ! ! D58 D(6,5,16,23) 176.0597 estimate D2E/DX2 ! ! D59 D(11,5,16,15) -178.0726 estimate D2E/DX2 ! ! D60 D(11,5,16,21) -61.5049 estimate D2E/DX2 ! ! D61 D(11,5,16,23) 54.3522 estimate D2E/DX2 ! ! D62 D(2,15,16,5) -0.0258 estimate D2E/DX2 ! ! D63 D(2,15,16,21) -113.8922 estimate D2E/DX2 ! ! D64 D(2,15,16,23) 103.8673 estimate D2E/DX2 ! ! D65 D(20,15,16,5) 108.8135 estimate D2E/DX2 ! ! D66 D(20,15,16,21) -5.0529 estimate D2E/DX2 ! ! D67 D(20,15,16,23) -147.2933 estimate D2E/DX2 ! ! D68 D(22,15,16,5) -99.2204 estimate D2E/DX2 ! ! D69 D(22,15,16,21) 146.9133 estimate D2E/DX2 ! ! D70 D(22,15,16,23) 4.6728 estimate D2E/DX2 ! ! D71 D(2,15,20,17) 123.8077 estimate D2E/DX2 ! ! D72 D(16,15,20,17) 13.887 estimate D2E/DX2 ! ! D73 D(22,15,20,17) -141.6102 estimate D2E/DX2 ! ! D74 D(5,16,21,17) -136.0765 estimate D2E/DX2 ! ! D75 D(15,16,21,17) -5.9419 estimate D2E/DX2 ! ! D76 D(23,16,21,17) 140.5649 estimate D2E/DX2 ! ! D77 D(18,17,20,15) -136.1412 estimate D2E/DX2 ! ! D78 D(19,17,20,15) 102.1707 estimate D2E/DX2 ! ! D79 D(21,17,20,15) -17.2758 estimate D2E/DX2 ! ! D80 D(18,17,21,16) 133.431 estimate D2E/DX2 ! ! D81 D(19,17,21,16) -104.8779 estimate D2E/DX2 ! ! D82 D(20,17,21,16) 14.5695 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506337 0.594438 1.272025 2 6 0 -0.795617 1.254845 0.092102 3 6 0 -1.775278 0.666958 -0.902250 4 6 0 -1.775374 -0.890710 -0.901602 5 6 0 -0.728724 -1.429951 0.050529 6 6 0 -0.506066 -0.816992 1.272314 7 1 0 -0.063178 1.134310 2.105024 8 1 0 -0.656879 2.333794 0.043308 9 1 0 -2.780386 1.028175 -0.644422 10 1 0 -2.780339 -1.251579 -0.642733 11 1 0 -0.589734 -2.508887 0.002136 12 1 0 -0.062668 -1.356371 2.105505 13 1 0 -1.575859 -1.284074 -1.907465 14 1 0 -1.575017 1.059476 -1.908302 15 6 0 0.448401 0.803274 -0.695363 16 6 0 0.381856 -0.628084 -0.653189 17 6 0 2.280033 0.111578 0.402093 18 1 0 2.548246 0.111568 1.462260 19 1 0 3.187238 0.111685 -0.227960 20 8 0 1.489637 1.255620 0.111572 21 8 0 1.489833 -1.032479 0.111371 22 1 0 0.143291 1.457789 -1.500318 23 1 0 0.076528 -1.282635 -1.458028 --------------------------------------------------------------------- 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 2.559449 1.557668 0.000000 5 C 2.374797 2.685951 2.529840 1.514203 0.000000 6 C 1.411430 2.401926 2.922625 2.518430 1.384939 7 H 1.087078 2.145425 3.491905 4.009005 3.352512 8 H 2.134893 1.088926 2.218837 3.541371 3.764438 9 H 3.005361 2.129121 1.098724 2.181355 3.276379 10 H 3.499309 3.280437 2.181348 1.098724 2.172913 11 H 3.354132 3.770432 3.508478 2.200223 1.088927 12 H 2.167299 3.377788 4.009175 3.491833 2.161475 13 H 3.844716 3.324629 2.203804 1.098318 2.138377 14 H 3.387155 2.155748 1.098324 2.203818 3.278792 15 C 2.196760 1.540000 2.237440 2.803087 2.632352 16 C 2.447426 2.342503 2.528318 2.187310 1.540000 17 C 2.958682 3.295873 4.295964 4.376132 3.398902 18 H 3.098360 3.790229 4.959055 5.028529 3.886876 19 H 4.015658 4.156007 5.038806 5.107457 4.217697 20 O 2.401610 2.285338 3.469010 4.036528 3.483841 21 O 2.824654 3.233497 3.817914 3.421665 2.254703 22 H 2.975447 1.859715 2.159632 3.091147 3.391841 23 H 3.363974 3.098764 2.745721 1.973007 1.716356 6 7 8 9 10 6 C 0.000000 7 H 2.167288 0.000000 8 H 3.385359 2.458031 0.000000 9 H 3.500150 3.867032 2.585903 0.000000 10 H 3.004761 4.541541 4.223107 2.279755 0.000000 11 H 2.117277 4.239373 4.843322 4.210440 2.606804 12 H 1.087078 2.490681 4.268848 4.542483 3.866462 13 H 3.387273 4.923094 4.211770 2.897009 1.746819 14 H 3.844490 4.289294 2.505124 1.746793 2.897489 15 C 2.721769 2.865915 2.027257 3.237012 3.827527 16 C 2.128768 3.303305 3.215089 3.569740 3.223094 17 C 3.062986 3.071904 3.700327 5.248161 5.343897 18 H 3.197989 2.877270 4.150246 5.802810 5.889227 19 H 4.093136 4.129623 4.448437 6.051937 6.135349 20 O 3.102560 2.529784 2.403050 4.342391 5.008765 21 O 2.319017 3.328884 3.993094 4.801280 4.341780 22 H 3.644693 3.625709 1.946905 3.076527 4.077223 23 H 2.830372 4.307723 3.983773 3.763476 2.971088 11 12 13 14 15 11 H 0.000000 12 H 2.455658 0.000000 13 H 2.473698 4.289394 0.000000 14 H 4.165786 4.922821 2.343550 0.000000 15 C 3.540430 3.573531 3.150214 2.372990 0.000000 16 C 2.216047 2.887628 2.415819 2.872720 1.433525 17 C 3.906709 3.247267 4.706359 4.593239 2.244489 18 H 4.341160 3.063574 5.505553 5.409299 3.089198 19 H 4.602811 4.261707 5.239846 5.138184 2.863213 20 O 4.302009 3.634271 4.463612 3.675659 1.392815 21 O 2.552708 2.547889 3.679330 4.224767 2.259511 22 H 4.304558 4.578633 3.261758 1.810439 1.081404 23 H 2.019822 3.567013 1.712420 2.901005 2.251880 16 17 18 19 20 16 C 0.000000 17 C 2.294296 0.000000 18 H 3.116962 1.093569 0.000000 19 H 2.932277 1.104531 1.806974 0.000000 20 O 2.315249 1.420549 2.062490 2.075023 0.000000 21 O 1.405596 1.420493 2.062519 2.074956 2.288099 22 H 2.263936 3.161822 4.046355 3.563215 2.109907 23 H 1.081401 3.203016 4.072011 3.624046 3.302008 21 22 23 21 O 0.000000 22 H 3.257630 0.000000 23 H 2.126740 2.741563 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 -0.105856 0.488353 1.430933 2 6 0 -0.602811 1.311872 0.437509 3 6 0 -1.867814 0.944215 -0.309940 4 6 0 -2.058740 -0.594969 -0.454122 5 6 0 -0.878437 -1.342164 0.130169 6 6 0 -0.278590 -0.906326 1.299905 7 1 0 0.597543 0.878639 2.162127 8 1 0 -0.349854 2.370881 0.454039 9 1 0 -2.722003 1.364144 0.238892 10 1 0 -3.001068 -0.888666 0.028532 11 1 0 -0.889734 -2.415410 -0.053621 12 1 0 0.292751 -1.582482 1.930873 13 1 0 -2.171718 -0.879808 -1.508828 14 1 0 -1.883761 1.435851 -1.291956 15 6 0 0.334607 0.844766 -0.691499 16 6 0 0.106002 -0.568430 -0.766389 17 6 0 2.286201 -0.144532 -0.191201 18 1 0 2.813431 -0.298946 0.754355 19 1 0 2.996003 -0.152879 -1.037428 20 8 0 1.594332 1.095552 -0.152860 21 8 0 1.313905 -1.165287 -0.365849 22 1 0 -0.082776 1.618253 -1.321535 23 1 0 -0.472076 -1.088411 -1.517969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709008 1.3718589 1.1717174 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 706.0835721879 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= 225 RedAO= T EigKep= 6.19D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.417594476 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0063 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15617 -19.14830 -10.27912 -10.23386 -10.23103 Alpha occ. eigenvalues -- -10.19173 -10.18931 -10.18341 -10.17651 -10.16672 Alpha occ. eigenvalues -- -10.15789 -1.10175 -1.00657 -0.90109 -0.79467 Alpha occ. eigenvalues -- -0.75458 -0.74432 -0.64563 -0.62681 -0.61526 Alpha occ. eigenvalues -- -0.60970 -0.54318 -0.50677 -0.49737 -0.48882 Alpha occ. eigenvalues -- -0.46697 -0.44844 -0.43628 -0.42557 -0.40202 Alpha occ. eigenvalues -- -0.39419 -0.37965 -0.37152 -0.36104 -0.33993 Alpha occ. eigenvalues -- -0.32685 -0.32363 -0.31918 -0.24186 -0.22860 Alpha occ. eigenvalues -- -0.19625 Alpha virt. eigenvalues -- 0.03149 0.05992 0.08918 0.10659 0.12014 Alpha virt. eigenvalues -- 0.13466 0.13585 0.13996 0.15745 0.15871 Alpha virt. eigenvalues -- 0.17313 0.18199 0.18923 0.20183 0.21416 Alpha virt. eigenvalues -- 0.22631 0.23128 0.24608 0.25152 0.27448 Alpha virt. eigenvalues -- 0.30340 0.31398 0.33950 0.35805 0.42585 Alpha virt. eigenvalues -- 0.45781 0.47583 0.50441 0.51748 0.52549 Alpha virt. eigenvalues -- 0.54143 0.55096 0.57396 0.58068 0.61179 Alpha virt. eigenvalues -- 0.62935 0.63442 0.64352 0.66989 0.69441 Alpha virt. eigenvalues -- 0.69986 0.71534 0.72315 0.74609 0.75410 Alpha virt. eigenvalues -- 0.78474 0.79586 0.80735 0.81635 0.82042 Alpha virt. eigenvalues -- 0.83166 0.84161 0.84685 0.86722 0.87755 Alpha virt. eigenvalues -- 0.88475 0.89492 0.90475 0.92195 0.92329 Alpha virt. eigenvalues -- 0.93741 0.96459 0.97944 0.99022 1.04434 Alpha virt. eigenvalues -- 1.06945 1.08098 1.08783 1.13444 1.16215 Alpha virt. eigenvalues -- 1.17691 1.23380 1.27113 1.30180 1.31799 Alpha virt. eigenvalues -- 1.36860 1.40061 1.43655 1.44664 1.48460 Alpha virt. eigenvalues -- 1.51073 1.55020 1.58720 1.62227 1.66222 Alpha virt. eigenvalues -- 1.66603 1.70139 1.72121 1.73000 1.76588 Alpha virt. eigenvalues -- 1.80229 1.83810 1.84097 1.85724 1.87415 Alpha virt. eigenvalues -- 1.87676 1.89055 1.91078 1.93107 1.94055 Alpha virt. eigenvalues -- 1.94820 1.96545 1.96897 1.99554 2.00527 Alpha virt. eigenvalues -- 2.01215 2.07642 2.07972 2.11001 2.11083 Alpha virt. eigenvalues -- 2.15343 2.17016 2.18109 2.19599 2.24094 Alpha virt. eigenvalues -- 2.24998 2.27118 2.27840 2.30501 2.33073 Alpha virt. eigenvalues -- 2.35678 2.37396 2.39280 2.42073 2.42857 Alpha virt. eigenvalues -- 2.45716 2.46362 2.47455 2.48786 2.51146 Alpha virt. eigenvalues -- 2.52735 2.54487 2.55780 2.56987 2.58090 Alpha virt. eigenvalues -- 2.59726 2.61200 2.62499 2.64306 2.66232 Alpha virt. eigenvalues -- 2.68366 2.69053 2.72536 2.74958 2.77174 Alpha virt. eigenvalues -- 2.78489 2.80206 2.80695 2.82357 2.84064 Alpha virt. eigenvalues -- 2.86904 2.90963 2.93880 2.94450 3.00203 Alpha virt. eigenvalues -- 3.03569 3.06501 3.10198 3.12206 3.19590 Alpha virt. eigenvalues -- 3.23516 3.25329 3.27460 3.29068 3.33006 Alpha virt. eigenvalues -- 3.35415 3.37418 3.40899 3.43221 3.48674 Alpha virt. eigenvalues -- 3.54432 3.67821 3.76578 4.23613 4.34766 Alpha virt. eigenvalues -- 4.43471 4.46462 4.53577 4.59831 4.74609 Alpha virt. eigenvalues -- 4.80002 4.84159 4.99055 5.12771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962224 0.404407 -0.019502 -0.019827 -0.047184 0.675461 2 C 0.404407 5.154418 0.345983 -0.037641 -0.010764 -0.043878 3 C -0.019502 0.345983 5.070211 0.350540 -0.037227 -0.021195 4 C -0.019827 -0.037641 0.350540 5.066806 0.335680 -0.014042 5 C -0.047184 -0.010764 -0.037227 0.335680 5.171419 0.364672 6 C 0.675461 -0.043878 -0.021195 -0.014042 0.364672 4.917107 7 H 0.381930 -0.046424 0.004291 -0.000117 0.006019 -0.040125 8 H -0.030428 0.386606 -0.036807 0.004530 0.000258 0.006178 9 H -0.003756 -0.026791 0.364984 -0.026521 0.000858 0.002154 10 H 0.002116 0.000485 -0.029311 0.366765 -0.025768 -0.003933 11 H 0.005513 -0.000113 0.005110 -0.041280 0.397932 -0.035484 12 H -0.039915 0.005826 -0.000119 0.003672 -0.047917 0.378170 13 H 0.000431 0.001309 -0.033958 0.381228 -0.042345 0.004837 14 H 0.005262 -0.045520 0.378424 -0.032531 0.001382 0.000416 15 C -0.116602 0.268682 -0.084808 -0.026205 -0.038615 -0.059956 16 C -0.082795 -0.028828 -0.040386 -0.093953 0.332037 -0.095361 17 C 0.008636 0.003450 0.000058 -0.000185 0.005049 0.003454 18 H 0.002304 0.001276 -0.000002 -0.000005 0.000644 0.001618 19 H 0.000907 -0.000980 0.000043 0.000043 -0.000774 0.000775 20 O -0.008728 -0.096821 0.005582 0.000599 0.002947 -0.005968 21 O -0.012993 -0.001883 0.001057 0.005950 -0.097123 -0.020670 22 H 0.014879 -0.108601 -0.011780 -0.000337 0.005373 0.001460 23 H 0.007423 0.006588 -0.002977 -0.013885 -0.156614 0.023222 7 8 9 10 11 12 1 C 0.381930 -0.030428 -0.003756 0.002116 0.005513 -0.039915 2 C -0.046424 0.386606 -0.026791 0.000485 -0.000113 0.005826 3 C 0.004291 -0.036807 0.364984 -0.029311 0.005110 -0.000119 4 C -0.000117 0.004530 -0.026521 0.366765 -0.041280 0.003672 5 C 0.006019 0.000258 0.000858 -0.025768 0.397932 -0.047917 6 C -0.040125 0.006178 0.002154 -0.003933 -0.035484 0.378170 7 H 0.624817 -0.008187 0.000027 0.000011 -0.000173 -0.007408 8 H -0.008187 0.636541 -0.003024 -0.000107 0.000026 -0.000125 9 H 0.000027 -0.003024 0.624924 -0.011271 -0.000128 0.000012 10 H 0.000011 -0.000107 -0.011271 0.627170 -0.001681 0.000065 11 H -0.000173 0.000026 -0.000128 -0.001681 0.613048 -0.007007 12 H -0.007408 -0.000125 0.000012 0.000065 -0.007007 0.628122 13 H 0.000016 -0.000176 0.004038 -0.037123 -0.003436 -0.000194 14 H -0.000187 -0.001272 -0.037793 0.004429 -0.000157 0.000014 15 C 0.001821 -0.047524 0.007654 0.001080 0.003827 0.001047 16 C 0.000144 0.009164 0.001863 0.008475 -0.027117 0.003516 17 C -0.000594 -0.000506 -0.000003 0.000006 -0.000057 -0.000584 18 H 0.000941 0.000055 0.000000 0.000000 0.000021 0.000819 19 H -0.000023 -0.000018 0.000000 0.000000 -0.000016 -0.000039 20 O 0.001731 0.001056 -0.000187 0.000006 -0.000055 -0.000116 21 O -0.000218 -0.000250 -0.000004 -0.000169 -0.001698 -0.000728 22 H -0.000576 -0.014394 -0.000275 -0.000042 -0.000063 0.000035 23 H -0.000027 -0.000399 -0.000097 -0.000041 -0.015220 -0.001159 13 14 15 16 17 18 1 C 0.000431 0.005262 -0.116602 -0.082795 0.008636 0.002304 2 C 0.001309 -0.045520 0.268682 -0.028828 0.003450 0.001276 3 C -0.033958 0.378424 -0.084808 -0.040386 0.000058 -0.000002 4 C 0.381228 -0.032531 -0.026205 -0.093953 -0.000185 -0.000005 5 C -0.042345 0.001382 -0.038615 0.332037 0.005049 0.000644 6 C 0.004837 0.000416 -0.059956 -0.095361 0.003454 0.001618 7 H 0.000016 -0.000187 0.001821 0.000144 -0.000594 0.000941 8 H -0.000176 -0.001272 -0.047524 0.009164 -0.000506 0.000055 9 H 0.004038 -0.037793 0.007654 0.001863 -0.000003 0.000000 10 H -0.037123 0.004429 0.001080 0.008475 0.000006 0.000000 11 H -0.003436 -0.000157 0.003827 -0.027117 -0.000057 0.000021 12 H -0.000194 0.000014 0.001047 0.003516 -0.000584 0.000819 13 H 0.629928 -0.010551 0.001588 -0.021376 -0.000061 -0.000001 14 H -0.010551 0.639646 -0.013338 -0.001471 -0.000059 -0.000002 15 C 0.001588 -0.013338 4.997974 0.383126 -0.052049 0.004829 16 C -0.021376 -0.001471 0.383126 5.058557 -0.050573 0.006629 17 C -0.000061 -0.000059 -0.052049 -0.050573 4.523671 0.374327 18 H -0.000001 -0.000002 0.004829 0.006629 0.374327 0.651118 19 H 0.000002 0.000005 -0.001574 -0.002538 0.373313 -0.068474 20 O -0.000015 0.000611 0.225312 -0.042503 0.248339 -0.037142 21 O 0.000536 -0.000016 -0.035492 0.184104 0.256059 -0.039077 22 H -0.000587 0.014002 0.401887 -0.039264 0.004167 -0.000290 23 H 0.016876 -0.000920 -0.036311 0.368754 0.003864 -0.000269 19 20 21 22 23 1 C 0.000907 -0.008728 -0.012993 0.014879 0.007423 2 C -0.000980 -0.096821 -0.001883 -0.108601 0.006588 3 C 0.000043 0.005582 0.001057 -0.011780 -0.002977 4 C 0.000043 0.000599 0.005950 -0.000337 -0.013885 5 C -0.000774 0.002947 -0.097123 0.005373 -0.156614 6 C 0.000775 -0.005968 -0.020670 0.001460 0.023222 7 H -0.000023 0.001731 -0.000218 -0.000576 -0.000027 8 H -0.000018 0.001056 -0.000250 -0.014394 -0.000399 9 H 0.000000 -0.000187 -0.000004 -0.000275 -0.000097 10 H 0.000000 0.000006 -0.000169 -0.000042 -0.000041 11 H -0.000016 -0.000055 -0.001698 -0.000063 -0.015220 12 H -0.000039 -0.000116 -0.000728 0.000035 -0.001159 13 H 0.000002 -0.000015 0.000536 -0.000587 0.016876 14 H 0.000005 0.000611 -0.000016 0.014002 -0.000920 15 C -0.001574 0.225312 -0.035492 0.401887 -0.036311 16 C -0.002538 -0.042503 0.184104 -0.039264 0.368754 17 C 0.373313 0.248339 0.256059 0.004167 0.003864 18 H -0.068474 -0.037142 -0.039077 -0.000290 -0.000269 19 H 0.694293 -0.041942 -0.042823 0.000831 0.000927 20 O -0.041942 8.344581 -0.047545 -0.030067 0.000883 21 O -0.042823 -0.047545 8.402408 0.001290 -0.020837 22 H 0.000831 -0.030067 0.001290 0.663423 -0.004613 23 H 0.000927 0.000883 -0.020837 -0.004613 0.737684 Mulliken charges: 1 1 C -0.089763 2 C -0.130785 3 C -0.208209 4 C -0.209284 5 C -0.119937 6 C -0.038913 7 H 0.082310 8 H 0.098803 9 H 0.103339 10 H 0.098837 11 H 0.108206 12 H 0.084014 13 H 0.109034 14 H 0.099627 15 C 0.213647 16 C 0.169798 17 C 0.300278 18 H 0.100683 19 H 0.088062 20 O -0.520557 21 O -0.529877 22 H 0.103540 23 H 0.087148 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007453 2 C -0.031982 3 C -0.005243 4 C -0.001413 5 C -0.011731 6 C 0.045101 15 C 0.317187 16 C 0.256946 17 C 0.489023 20 O -0.520557 21 O -0.529877 Electronic spatial extent (au): = 1218.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7203 Y= -0.0067 Z= -0.9647 Tot= 1.2039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1736 YY= -64.9349 ZZ= -66.4481 XY= -0.2215 XZ= 3.2227 YZ= -0.8837 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6786 YY= -0.0827 ZZ= -1.5959 XY= -0.2215 XZ= 3.2227 YZ= -0.8837 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.8416 YYY= -0.6068 ZZZ= -5.3571 XYY= -5.1030 XXY= -3.6508 XXZ= -0.6748 XZZ= 8.2248 YZZ= 0.1556 YYZ= -0.1305 XYZ= -1.3033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.5386 YYYY= -443.1585 ZZZZ= -330.2593 XXXY= -6.3883 XXXZ= -2.0564 YYYX= 4.8663 YYYZ= -3.2407 ZZZX= 12.0151 ZZZY= -0.1545 XXYY= -226.9482 XXZZ= -188.3665 YYZZ= -126.7292 XXYZ= 0.7110 YYXZ= 5.7550 ZZXY= 0.3262 N-N= 7.060835721879D+02 E-N=-2.577901630437D+03 KE= 4.972962999778D+02 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 -0.027022129 -0.075750449 0.100759549 2 6 -0.002914206 0.015705997 -0.052078286 3 6 -0.056003509 0.004888006 0.008472343 4 6 -0.057268779 -0.002034253 0.009123719 5 6 -0.030772078 0.020775792 -0.028868681 6 6 -0.025186485 0.083745490 0.094147120 7 1 -0.006852595 -0.002287759 0.001621487 8 1 -0.017574216 0.004595378 0.010606219 9 1 -0.001823645 -0.004203893 -0.003594809 10 1 0.000143645 0.001746958 -0.000747676 11 1 0.004707866 0.000731269 -0.004269191 12 1 -0.004925290 0.001588007 0.000924598 13 1 -0.001964713 0.000987383 0.001340241 14 1 -0.001041710 -0.000691565 0.002166162 15 6 -0.024408246 0.054930580 0.007172190 16 6 0.051094386 -0.100427086 -0.037830074 17 6 0.006045849 -0.003634720 -0.011626502 18 1 -0.000556044 0.000025801 0.001541642 19 1 0.000136490 0.000194413 0.002367904 20 8 0.045332888 -0.009796056 -0.010912785 21 8 0.054196701 0.005659425 -0.009955803 22 1 0.039513654 -0.012219321 -0.031929575 23 1 0.057142166 0.015470603 -0.048429790 ------------------------------------------------------------------- Cartesian Forces: Max 0.100759549 RMS 0.033499035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113452967 RMS 0.023260569 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00541 0.01168 0.01571 0.02003 0.02169 Eigenvalues --- 0.02315 0.02570 0.03249 0.03476 0.03579 Eigenvalues --- 0.03687 0.03893 0.03971 0.04290 0.04969 Eigenvalues --- 0.05199 0.05564 0.06009 0.06575 0.07363 Eigenvalues --- 0.07519 0.08000 0.08123 0.08463 0.08914 Eigenvalues --- 0.10044 0.10461 0.10804 0.11593 0.11737 Eigenvalues --- 0.12053 0.12312 0.12936 0.14538 0.15510 Eigenvalues --- 0.15892 0.19873 0.21563 0.23539 0.24731 Eigenvalues --- 0.27088 0.28387 0.30371 0.32427 0.33186 Eigenvalues --- 0.33824 0.33824 0.33868 0.33869 0.34403 Eigenvalues --- 0.34937 0.34937 0.35152 0.35153 0.35825 Eigenvalues --- 0.35826 0.37383 0.39839 0.41168 0.42303 Eigenvalues --- 0.43393 0.45824 0.47467 RFO step: Lambda=-2.04544153D-01 EMin= 5.41161998D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.06433105 RMS(Int)= 0.00146085 Iteration 2 RMS(Cart)= 0.00151449 RMS(Int)= 0.00088078 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00088078 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.08223 0.00000 0.06332 0.06265 2.67570 R2 2.66722 -0.06544 0.00000 -0.05658 -0.05732 2.60990 R3 2.05428 -0.00269 0.00000 -0.00263 -0.00263 2.05165 R4 2.86222 0.03053 0.00000 0.02989 0.02918 2.89141 R5 2.05777 0.00184 0.00000 0.00181 0.00181 2.05958 R6 2.91018 0.11345 0.00000 0.13125 0.13165 3.04182 R7 2.94357 -0.00762 0.00000 -0.01368 -0.01468 2.92888 R8 2.07629 -0.00056 0.00000 -0.00056 -0.00056 2.07573 R9 2.07553 -0.00242 0.00000 -0.00243 -0.00243 2.07310 R10 2.86143 0.03263 0.00000 0.03356 0.03354 2.89497 R11 2.07629 -0.00088 0.00000 -0.00088 -0.00088 2.07540 R12 2.07552 -0.00194 0.00000 -0.00194 -0.00194 2.07358 R13 2.61715 0.09249 0.00000 0.07394 0.07394 2.69109 R14 2.05777 0.00007 0.00000 0.00006 0.00006 2.05784 R15 2.91018 0.11332 0.00000 0.12636 0.12727 3.03745 R16 2.05428 -0.00209 0.00000 -0.00205 -0.00205 2.05223 R17 2.70897 0.04381 0.00000 0.04691 0.04864 2.75761 R18 2.63204 0.02613 0.00000 0.02247 0.02275 2.65479 R19 2.04356 0.00522 0.00000 0.00505 0.00505 2.04861 R20 2.65619 0.03298 0.00000 0.02801 0.02770 2.68389 R21 2.04355 0.01055 0.00000 0.01021 0.01021 2.05376 R22 2.06655 0.00136 0.00000 0.00135 0.00135 2.06789 R23 2.08726 -0.00124 0.00000 -0.00126 -0.00126 2.08600 R24 2.68445 0.00556 0.00000 0.00244 0.00268 2.68713 R25 2.68434 -0.00264 0.00000 -0.00460 -0.00479 2.67955 A1 2.06896 -0.00572 0.00000 -0.01446 -0.01514 2.05383 A2 2.09666 0.00618 0.00000 0.01155 0.01194 2.10860 A3 2.09023 -0.00061 0.00000 0.00147 0.00166 2.09190 A4 2.10614 -0.00811 0.00000 -0.01216 -0.01330 2.09283 A5 2.07694 -0.00296 0.00000 -0.00731 -0.00808 2.06886 A6 1.69843 0.02069 0.00000 0.03712 0.03697 1.73540 A7 2.02370 -0.00180 0.00000 -0.00834 -0.00916 2.01454 A8 1.64384 0.01521 0.00000 0.03007 0.03014 1.67398 A9 1.73626 -0.00537 0.00000 -0.00068 0.00008 1.73634 A10 1.96916 -0.00192 0.00000 -0.00843 -0.00915 1.96001 A11 1.88602 0.00147 0.00000 0.00677 0.00679 1.89281 A12 1.92272 0.00339 0.00000 0.00525 0.00563 1.92835 A13 1.90562 0.00006 0.00000 0.00314 0.00378 1.90940 A14 1.93668 -0.00206 0.00000 -0.00409 -0.00426 1.93242 A15 1.83823 -0.00080 0.00000 -0.00185 -0.00198 1.83624 A16 1.93515 -0.00044 0.00000 -0.00527 -0.00540 1.92975 A17 1.90562 -0.00365 0.00000 0.00007 0.00038 1.90600 A18 1.93666 0.00246 0.00000 0.00017 -0.00008 1.93658 A19 1.94671 0.00457 0.00000 0.00769 0.00790 1.95461 A20 1.89944 -0.00251 0.00000 -0.00125 -0.00139 1.89805 A21 1.83827 -0.00032 0.00000 -0.00110 -0.00112 1.83715 A22 2.10393 -0.01966 0.00000 -0.02972 -0.03149 2.07244 A23 1.99669 0.00051 0.00000 -0.00477 -0.00517 1.99152 A24 1.59651 0.02941 0.00000 0.05214 0.05296 1.64947 A25 2.04566 0.00230 0.00000 -0.00025 -0.00061 2.04505 A26 1.62756 0.03160 0.00000 0.05732 0.05813 1.68569 A27 1.98620 -0.03408 0.00000 -0.05143 -0.05104 1.93516 A28 2.02904 0.00348 0.00000 0.00037 0.00022 2.02927 A29 2.09025 -0.00251 0.00000 -0.00273 -0.00274 2.08751 A30 2.12015 -0.00031 0.00000 0.00262 0.00263 2.12278 A31 1.81341 0.00632 0.00000 0.01431 0.01520 1.82861 A32 1.78484 0.02827 0.00000 0.04658 0.04670 1.83154 A33 1.54603 0.00870 0.00000 0.02376 0.02371 1.56974 A34 1.91978 -0.01457 0.00000 -0.01915 -0.02051 1.89927 A35 2.23082 -0.00590 0.00000 -0.01543 -0.01634 2.21448 A36 2.03265 0.00130 0.00000 -0.00401 -0.00585 2.02679 A37 2.17345 -0.05683 0.00000 -0.08579 -0.08478 2.08867 A38 1.74172 0.04406 0.00000 0.06651 0.06649 1.80821 A39 1.39115 0.05008 0.00000 0.09022 0.08948 1.48062 A40 1.84074 -0.00430 0.00000 -0.00218 -0.00125 1.83949 A41 2.20878 -0.01414 0.00000 -0.02787 -0.02650 2.18228 A42 2.04120 -0.00313 0.00000 -0.01424 -0.01905 2.02215 A43 1.93003 -0.00044 0.00000 -0.00124 -0.00124 1.92879 A44 1.91212 -0.00259 0.00000 -0.00187 -0.00184 1.91029 A45 1.91223 -0.00122 0.00000 0.00001 -0.00006 1.91217 A46 1.91799 -0.00078 0.00000 -0.00053 -0.00062 1.91737 A47 1.91797 -0.00176 0.00000 -0.00176 -0.00176 1.91621 A48 1.87261 0.00699 0.00000 0.00557 0.00570 1.87831 A49 1.84719 0.01037 0.00000 0.01544 0.01611 1.86330 A50 1.89453 0.00302 0.00000 0.00361 0.00310 1.89763 D1 0.58088 0.02698 0.00000 0.06187 0.06217 0.64306 D2 -2.98714 -0.00750 0.00000 -0.01381 -0.01341 -3.00055 D3 -1.15229 -0.00206 0.00000 0.00592 0.00682 -1.14547 D4 -2.81027 0.02618 0.00000 0.05559 0.05556 -2.75471 D5 -0.09510 -0.00830 0.00000 -0.02009 -0.02002 -0.11513 D6 1.73975 -0.00286 0.00000 -0.00036 0.00021 1.73995 D7 0.06001 0.00096 0.00000 -0.00086 -0.00050 0.05952 D8 2.89294 0.00323 0.00000 0.00056 0.00041 2.89335 D9 -2.83297 0.00076 0.00000 0.00392 0.00451 -2.82845 D10 -0.00004 0.00302 0.00000 0.00534 0.00542 0.00538 D11 -0.55002 -0.02506 0.00000 -0.05655 -0.05683 -0.60685 D12 1.55857 -0.02519 0.00000 -0.05329 -0.05326 1.50531 D13 -2.72496 -0.02354 0.00000 -0.04899 -0.04882 -2.77377 D14 3.00563 0.00863 0.00000 0.01666 0.01621 3.02184 D15 -1.16897 0.00851 0.00000 0.01991 0.01978 -1.14918 D16 0.83069 0.01015 0.00000 0.02422 0.02422 0.85492 D17 1.21376 0.00718 0.00000 0.00348 0.00247 1.21623 D18 -2.96084 0.00706 0.00000 0.00673 0.00604 -2.95479 D19 -0.96117 0.00870 0.00000 0.01104 0.01048 -0.95069 D20 0.99674 -0.00059 0.00000 0.00076 0.00107 0.99781 D21 -1.00121 0.00256 0.00000 -0.00071 -0.00044 -1.00165 D22 -3.03963 -0.00310 0.00000 -0.00589 -0.00573 -3.04536 D23 -1.12687 0.00129 0.00000 0.00115 0.00072 -1.12616 D24 -3.12482 0.00444 0.00000 -0.00031 -0.00079 -3.12561 D25 1.11995 -0.00122 0.00000 -0.00550 -0.00608 1.11387 D26 3.11085 0.00062 0.00000 0.00307 0.00312 3.11397 D27 1.11291 0.00376 0.00000 0.00160 0.00161 1.11452 D28 -0.92551 -0.00190 0.00000 -0.00358 -0.00368 -0.92919 D29 -0.05497 -0.00464 0.00000 -0.00613 -0.00652 -0.06149 D30 2.09664 -0.00167 0.00000 0.00010 0.00010 2.09674 D31 -2.16798 -0.00282 0.00000 -0.00109 -0.00107 -2.16905 D32 -2.15234 -0.00530 0.00000 -0.01139 -0.01175 -2.16409 D33 -0.00074 -0.00233 0.00000 -0.00515 -0.00512 -0.00586 D34 2.01784 -0.00348 0.00000 -0.00635 -0.00630 2.01154 D35 2.11231 -0.00319 0.00000 -0.00867 -0.00914 2.10317 D36 -2.01927 -0.00022 0.00000 -0.00244 -0.00252 -2.02179 D37 -0.00069 -0.00137 0.00000 -0.00363 -0.00370 -0.00439 D38 0.68466 0.02472 0.00000 0.05549 0.05535 0.74001 D39 -3.01043 -0.00512 0.00000 -0.00795 -0.00749 -3.01792 D40 -0.96731 -0.02807 0.00000 -0.03999 -0.03877 -1.00608 D41 -1.44310 0.02652 0.00000 0.05376 0.05318 -1.38992 D42 1.14500 -0.00331 0.00000 -0.00968 -0.00966 1.13534 D43 -3.09506 -0.02627 0.00000 -0.04173 -0.04095 -3.13600 D44 2.81948 0.02582 0.00000 0.05147 0.05088 2.87036 D45 -0.87560 -0.00401 0.00000 -0.01197 -0.01197 -0.88757 D46 1.16752 -0.02697 0.00000 -0.04401 -0.04325 1.12427 D47 -0.71892 -0.02647 0.00000 -0.05720 -0.05717 -0.77609 D48 2.73704 -0.02837 0.00000 -0.05762 -0.05706 2.67997 D49 2.99104 0.00498 0.00000 0.00967 0.00936 3.00040 D50 0.16382 0.00308 0.00000 0.00925 0.00947 0.17328 D51 0.91535 0.02474 0.00000 0.03484 0.03348 0.94884 D52 -1.91187 0.02284 0.00000 0.03442 0.03359 -1.87828 D53 1.12302 -0.00703 0.00000 -0.00868 -0.00694 1.11608 D54 -3.12567 -0.00556 0.00000 -0.00075 -0.00138 -3.12705 D55 -1.10359 -0.00877 0.00000 -0.01380 -0.00959 -1.11317 D56 -0.98376 0.00829 0.00000 0.01326 0.01160 -0.97216 D57 1.05073 0.00977 0.00000 0.02119 0.01716 1.06789 D58 3.07282 0.00656 0.00000 0.00814 0.00895 3.08177 D59 -3.10795 -0.00027 0.00000 -0.00073 -0.00071 -3.10866 D60 -1.07346 0.00120 0.00000 0.00720 0.00485 -1.06862 D61 0.94863 -0.00200 0.00000 -0.00585 -0.00336 0.94526 D62 -0.00045 0.00093 0.00000 -0.00068 -0.00070 -0.00115 D63 -1.98779 -0.02060 0.00000 -0.03696 -0.03713 -2.02492 D64 1.81283 0.01194 0.00000 0.03251 0.03321 1.84603 D65 1.89915 0.03028 0.00000 0.05137 0.05115 1.95031 D66 -0.08819 0.00874 0.00000 0.01509 0.01473 -0.07346 D67 -2.57075 0.04128 0.00000 0.08456 0.08506 -2.48569 D68 -1.73172 -0.01356 0.00000 -0.03807 -0.03798 -1.76971 D69 2.56412 -0.03510 0.00000 -0.07435 -0.07441 2.48971 D70 0.08156 -0.00256 0.00000 -0.00488 -0.00408 0.07748 D71 2.16085 0.00630 0.00000 0.01502 0.01545 2.17630 D72 0.24237 -0.00869 0.00000 -0.01581 -0.01559 0.22678 D73 -2.47156 0.03121 0.00000 0.06529 0.06549 -2.40607 D74 -2.37498 0.03987 0.00000 0.05780 0.05673 -2.31825 D75 -0.10371 -0.00422 0.00000 -0.00678 -0.00660 -0.11031 D76 2.45332 -0.03791 0.00000 -0.07501 -0.07351 2.37981 D77 -2.37611 0.00121 0.00000 0.00516 0.00507 -2.37104 D78 1.78322 0.00393 0.00000 0.00824 0.00819 1.79140 D79 -0.30152 0.00236 0.00000 0.00736 0.00727 -0.29424 D80 2.32881 0.00081 0.00000 -0.00054 -0.00061 2.32820 D81 -1.83047 -0.00166 0.00000 -0.00320 -0.00330 -1.83377 D82 0.25429 0.00054 0.00000 -0.00153 -0.00167 0.25261 Item Value Threshold Converged? Maximum Force 0.113453 0.000450 NO RMS Force 0.023261 0.000300 NO Maximum Displacement 0.261576 0.001800 NO RMS Displacement 0.064769 0.001200 NO Predicted change in Energy=-9.767645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593076 0.589365 1.330776 2 6 0 -0.828416 1.251404 0.101492 3 6 0 -1.824510 0.666249 -0.901751 4 6 0 -1.820177 -0.883642 -0.899014 5 6 0 -0.747171 -1.417123 0.055412 6 6 0 -0.587658 -0.791709 1.324810 7 1 0 -0.193858 1.127744 2.184875 8 1 0 -0.704262 2.333426 0.060742 9 1 0 -2.829294 1.028759 -0.645743 10 1 0 -2.822446 -1.247264 -0.635574 11 1 0 -0.610428 -2.496600 0.012181 12 1 0 -0.187693 -1.330352 2.178789 13 1 0 -1.625136 -1.277358 -1.904495 14 1 0 -1.626966 1.053151 -1.909113 15 6 0 0.494813 0.802304 -0.697503 16 6 0 0.463934 -0.656505 -0.678247 17 6 0 2.377247 0.105905 0.360381 18 1 0 2.663751 0.098488 1.416465 19 1 0 3.273643 0.128393 -0.283426 20 8 0 1.565429 1.243483 0.097956 21 8 0 1.606128 -1.047967 0.069594 22 1 0 0.214803 1.448154 -1.521941 23 1 0 0.214948 -1.286559 -1.528057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415917 0.000000 3 C 2.550787 1.530067 0.000000 4 C 2.940661 2.557933 1.549899 0.000000 5 C 2.382497 2.670162 2.533231 1.531951 0.000000 6 C 1.381097 2.393488 2.934795 2.544200 1.424064 7 H 1.085685 2.181386 3.521259 4.025042 3.364092 8 H 2.160347 1.089883 2.227291 3.537784 3.750798 9 H 3.016681 2.147427 1.098428 2.177095 3.287734 10 H 3.494257 3.280665 2.174456 1.098256 2.193873 11 H 3.355916 3.755400 3.508971 2.212556 1.088962 12 H 2.137469 3.375078 4.019367 3.512467 2.197561 13 H 3.875148 3.324662 2.196099 1.097289 2.152113 14 H 3.432332 2.172444 1.097039 2.192897 3.276531 15 C 2.311441 1.609664 2.332271 2.870923 2.652407 16 C 2.589524 2.432751 2.652660 2.305968 1.607349 17 C 3.161996 3.414010 4.422863 4.492621 3.489213 18 H 3.294727 3.905586 5.083400 5.141170 3.972900 19 H 4.215407 4.270387 5.163601 5.229738 4.320923 20 O 2.570381 2.393861 3.581103 4.120793 3.525444 21 O 3.017935 3.348901 3.956176 3.564375 2.382120 22 H 3.086775 1.939730 2.270421 3.156969 3.409290 23 H 3.513534 3.191441 2.892250 2.167895 1.857443 6 7 8 9 10 6 C 0.000000 7 H 2.139881 0.000000 8 H 3.373119 2.495220 0.000000 9 H 3.496014 3.868814 2.591724 0.000000 10 H 3.007477 4.528253 4.218163 2.276056 0.000000 11 H 2.151782 4.246175 4.831181 4.217154 2.621727 12 H 1.085996 2.458111 4.263359 4.530059 3.856095 13 H 3.426460 4.955403 4.212828 2.890091 1.744883 14 H 3.865479 4.338214 2.524047 1.744217 2.888422 15 C 2.793272 2.981322 2.087355 3.332214 3.899843 16 C 2.266355 3.437107 3.294005 3.699530 3.339328 17 C 3.244456 3.314138 3.814096 5.382565 5.464412 18 H 3.372315 3.133010 4.263384 5.940677 6.010015 19 H 4.282832 4.372044 4.561178 6.179625 6.259292 20 O 3.206705 2.731980 2.518106 4.462374 5.098562 21 O 2.540459 3.528184 4.095339 4.949492 4.488792 22 H 3.710111 3.743014 2.033045 3.195332 4.156418 23 H 3.004647 4.447679 4.058758 3.925123 3.166044 11 12 13 14 15 11 H 0.000000 12 H 2.496604 0.000000 13 H 2.487937 4.329233 0.000000 14 H 4.162386 4.946062 2.330514 0.000000 15 C 3.550771 3.645145 3.205621 2.456190 0.000000 16 C 2.239842 3.006882 2.500670 2.968133 1.459263 17 C 3.977496 3.456639 4.802306 4.699106 2.268842 18 H 4.407578 3.279246 5.596094 5.511905 3.109422 19 H 4.697231 4.491245 5.348086 5.245379 2.889206 20 O 4.327809 3.745387 4.532565 3.775704 1.404853 21 O 2.648576 2.783206 3.793509 4.333922 2.290625 22 H 4.312264 4.645159 3.310610 1.923030 1.084079 23 H 2.125506 3.728906 1.878217 3.002015 2.265280 16 17 18 19 20 16 C 0.000000 17 C 2.306682 0.000000 18 H 3.130021 1.094282 0.000000 19 H 2.943877 1.103865 1.806236 0.000000 20 O 2.329321 1.421970 2.062956 2.075300 0.000000 21 O 1.420253 1.417957 2.060822 2.071003 2.291987 22 H 2.281113 3.165585 4.056251 3.554179 2.118997 23 H 1.086802 3.190719 4.072493 3.592605 3.296791 21 22 23 21 O 0.000000 22 H 3.270993 0.000000 23 H 2.131853 2.734721 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 -0.271404 0.527526 1.487441 2 6 0 -0.690035 1.312876 0.386171 3 6 0 -1.925367 0.902391 -0.417919 4 6 0 -2.073656 -0.636783 -0.523469 5 6 0 -0.884076 -1.338742 0.139121 6 6 0 -0.403769 -0.843382 1.384866 7 1 0 0.347462 0.953647 2.271111 8 1 0 -0.470789 2.380444 0.394721 9 1 0 -2.814375 1.321835 0.072261 10 1 0 -3.030392 -0.939035 -0.076853 11 1 0 -0.866571 -2.417704 -0.007071 12 1 0 0.109427 -1.486471 2.093705 13 1 0 -2.131268 -0.954536 -1.572163 14 1 0 -1.903835 1.359520 -1.414948 15 6 0 0.387726 0.829498 -0.707352 16 6 0 0.217588 -0.617840 -0.782946 17 6 0 2.370454 -0.109615 -0.128990 18 1 0 2.867610 -0.233968 0.837874 19 1 0 3.111563 -0.103650 -0.947062 20 8 0 1.638271 1.109359 -0.131654 21 8 0 1.445685 -1.166184 -0.326639 22 1 0 0.007993 1.566576 -1.405739 23 1 0 -0.263227 -1.147645 -1.601030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1064128 1.2707889 1.1178421 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 690.9538646603 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= 225 RedAO= T EigKep= 7.24D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.014735 0.023776 -0.009290 Ang= 3.38 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=329172976. 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) = -500.503333188 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0078 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 -0.018945363 -0.045343360 0.056392747 2 6 0.022116420 0.001550680 -0.044767432 3 6 -0.037089321 0.007165517 0.011461669 4 6 -0.031675779 -0.005062756 0.009728037 5 6 -0.000251018 0.032518796 -0.024518452 6 6 -0.015127800 0.046879514 0.050810457 7 1 -0.005940050 0.000715325 0.001129538 8 1 -0.014664510 0.002931157 0.008777923 9 1 -0.000533014 -0.002778529 -0.002152262 10 1 0.001830539 0.000066628 0.000978347 11 1 0.002506752 0.000250249 -0.001474932 12 1 -0.004284026 -0.001177199 0.000366336 13 1 -0.000232589 0.000445084 0.000492430 14 1 0.001051649 0.000948609 0.001727698 15 6 -0.035385678 0.040824146 0.023087373 16 6 0.018114529 -0.078422893 -0.010260961 17 6 0.000756972 -0.001595918 -0.010160830 18 1 -0.000358653 0.000202331 0.000831852 19 1 0.000340137 0.000336037 0.001696496 20 8 0.023131321 -0.008998937 -0.009661901 21 8 0.021626991 0.004997030 -0.007993508 22 1 0.032300207 -0.011201277 -0.025097360 23 1 0.040712284 0.014749767 -0.031393262 ------------------------------------------------------------------- Cartesian Forces: Max 0.078422893 RMS 0.022165103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051732644 RMS 0.012764837 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.57D-02 DEPred=-9.77D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2169D+00 Trust test= 8.78D-01 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12126484 RMS(Int)= 0.00843093 Iteration 2 RMS(Cart)= 0.01254496 RMS(Int)= 0.00503515 Iteration 3 RMS(Cart)= 0.00005644 RMS(Int)= 0.00503503 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00503503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67570 0.04586 0.12530 0.00000 0.12228 2.79798 R2 2.60990 -0.03976 -0.11464 0.00000 -0.11720 2.49269 R3 2.05165 -0.00094 -0.00526 0.00000 -0.00526 2.04638 R4 2.89141 0.01175 0.05837 0.00000 0.05449 2.94590 R5 2.05958 0.00091 0.00362 0.00000 0.00362 2.06320 R6 3.04182 0.05173 0.26329 0.00000 0.26437 3.30619 R7 2.92888 -0.00428 -0.02936 0.00000 -0.03400 2.89488 R8 2.07573 -0.00093 -0.00112 0.00000 -0.00112 2.07461 R9 2.07310 -0.00106 -0.00486 0.00000 -0.00486 2.06825 R10 2.89497 0.01248 0.06708 0.00000 0.06772 2.96268 R11 2.07540 -0.00146 -0.00177 0.00000 -0.00177 2.07363 R12 2.07358 -0.00065 -0.00389 0.00000 -0.00389 2.06969 R13 2.69109 0.04861 0.14787 0.00000 0.14860 2.83969 R14 2.05784 0.00013 0.00013 0.00000 0.00013 2.05797 R15 3.03745 0.04856 0.25454 0.00000 0.25804 3.29549 R16 2.05223 -0.00071 -0.00409 0.00000 -0.00409 2.04814 R17 2.75761 0.02825 0.09728 0.00000 0.10449 2.86210 R18 2.65479 0.00862 0.04550 0.00000 0.04730 2.70208 R19 2.04861 0.00407 0.01011 0.00000 0.01011 2.05872 R20 2.68389 0.00838 0.05540 0.00000 0.05354 2.73743 R21 2.05376 0.00667 0.02041 0.00000 0.02041 2.07417 R22 2.06789 0.00071 0.00270 0.00000 0.00270 2.07059 R23 2.08600 -0.00071 -0.00252 0.00000 -0.00252 2.08349 R24 2.68713 0.00188 0.00537 0.00000 0.00666 2.69380 R25 2.67955 -0.00194 -0.00959 0.00000 -0.01081 2.66874 A1 2.05383 -0.00380 -0.03027 0.00000 -0.03428 2.01954 A2 2.10860 0.00238 0.02388 0.00000 0.02615 2.13476 A3 2.09190 0.00125 0.00333 0.00000 0.00451 2.09641 A4 2.09283 -0.00651 -0.02661 0.00000 -0.03450 2.05834 A5 2.06886 -0.00213 -0.01616 0.00000 -0.02057 2.04828 A6 1.73540 0.00997 0.07393 0.00000 0.07325 1.80865 A7 2.01454 -0.00200 -0.01831 0.00000 -0.02296 1.99158 A8 1.67398 0.01129 0.06028 0.00000 0.06110 1.73508 A9 1.73634 0.00051 0.00016 0.00000 0.00442 1.74076 A10 1.96001 -0.00309 -0.01830 0.00000 -0.02280 1.93721 A11 1.89281 0.00149 0.01358 0.00000 0.01393 1.90674 A12 1.92835 0.00131 0.01126 0.00000 0.01342 1.94177 A13 1.90940 0.00192 0.00755 0.00000 0.01112 1.92052 A14 1.93242 -0.00084 -0.00851 0.00000 -0.00909 1.92333 A15 1.83624 -0.00052 -0.00396 0.00000 -0.00480 1.83145 A16 1.92975 0.00029 -0.01079 0.00000 -0.01130 1.91845 A17 1.90600 -0.00030 0.00077 0.00000 0.00237 1.90837 A18 1.93658 0.00043 -0.00016 0.00000 -0.00156 1.93502 A19 1.95461 0.00121 0.01581 0.00000 0.01687 1.97148 A20 1.89805 -0.00199 -0.00279 0.00000 -0.00361 1.89443 A21 1.83715 0.00036 -0.00224 0.00000 -0.00231 1.83484 A22 2.07244 -0.01295 -0.06298 0.00000 -0.07388 1.99856 A23 1.99152 -0.00017 -0.01034 0.00000 -0.01266 1.97886 A24 1.64947 0.01986 0.10591 0.00000 0.10947 1.75894 A25 2.04505 0.00056 -0.00122 0.00000 -0.00335 2.04170 A26 1.68569 0.01900 0.11627 0.00000 0.11994 1.80563 A27 1.93516 -0.01960 -0.10208 0.00000 -0.09874 1.83642 A28 2.02927 0.00130 0.00045 0.00000 -0.00057 2.02870 A29 2.08751 0.00040 -0.00548 0.00000 -0.00539 2.08213 A30 2.12278 -0.00144 0.00527 0.00000 0.00543 2.12821 A31 1.82861 0.00611 0.03040 0.00000 0.03361 1.86222 A32 1.83154 0.01428 0.09339 0.00000 0.09446 1.92600 A33 1.56974 0.01015 0.04742 0.00000 0.04849 1.61823 A34 1.89927 -0.00992 -0.04102 0.00000 -0.04862 1.85064 A35 2.21448 -0.00719 -0.03268 0.00000 -0.03833 2.17615 A36 2.02679 0.00056 -0.01171 0.00000 -0.02349 2.00330 A37 2.08867 -0.03164 -0.16955 0.00000 -0.16087 1.92780 A38 1.80821 0.02082 0.13298 0.00000 0.12964 1.93785 A39 1.48062 0.03436 0.17895 0.00000 0.17262 1.65324 A40 1.83949 0.00085 -0.00250 0.00000 0.00341 1.84290 A41 2.18228 -0.01151 -0.05300 0.00000 -0.04518 2.13710 A42 2.02215 -0.00533 -0.03810 0.00000 -0.06422 1.95793 A43 1.92879 -0.00041 -0.00247 0.00000 -0.00249 1.92630 A44 1.91029 -0.00213 -0.00368 0.00000 -0.00368 1.90660 A45 1.91217 -0.00076 -0.00012 0.00000 -0.00065 1.91152 A46 1.91737 -0.00116 -0.00125 0.00000 -0.00131 1.91606 A47 1.91621 -0.00155 -0.00351 0.00000 -0.00304 1.91317 A48 1.87831 0.00617 0.01139 0.00000 0.01148 1.88978 A49 1.86330 0.00498 0.03222 0.00000 0.03628 1.89958 A50 1.89763 -0.00098 0.00619 0.00000 0.00272 1.90034 D1 0.64306 0.01879 0.12435 0.00000 0.12546 0.76852 D2 -3.00055 -0.00499 -0.02681 0.00000 -0.02445 -3.02500 D3 -1.14547 0.00103 0.01364 0.00000 0.01848 -1.12698 D4 -2.75471 0.01818 0.11112 0.00000 0.11047 -2.64424 D5 -0.11513 -0.00560 -0.04005 0.00000 -0.03944 -0.15457 D6 1.73995 0.00042 0.00041 0.00000 0.00349 1.74344 D7 0.05952 0.00066 -0.00100 0.00000 0.00094 0.06045 D8 2.89335 0.00128 0.00082 0.00000 0.00015 2.89350 D9 -2.82845 0.00109 0.00903 0.00000 0.01210 -2.81636 D10 0.00538 0.00171 0.01085 0.00000 0.01131 0.01669 D11 -0.60685 -0.01740 -0.11365 0.00000 -0.11453 -0.72138 D12 1.50531 -0.01595 -0.10651 0.00000 -0.10585 1.39946 D13 -2.77377 -0.01502 -0.09763 0.00000 -0.09608 -2.86986 D14 3.02184 0.00566 0.03242 0.00000 0.02987 3.05171 D15 -1.14918 0.00711 0.03957 0.00000 0.03855 -1.11064 D16 0.85492 0.00803 0.04845 0.00000 0.04832 0.90323 D17 1.21623 -0.00027 0.00494 0.00000 -0.00044 1.21579 D18 -2.95479 0.00118 0.01209 0.00000 0.00824 -2.94655 D19 -0.95069 0.00210 0.02097 0.00000 0.01801 -0.93268 D20 0.99781 -0.00036 0.00213 0.00000 0.00350 1.00130 D21 -1.00165 0.00228 -0.00088 0.00000 -0.00001 -1.00165 D22 -3.04536 -0.00328 -0.01146 0.00000 -0.01092 -3.05627 D23 -1.12616 0.00124 0.00143 0.00000 -0.00052 -1.12668 D24 -3.12561 0.00388 -0.00158 0.00000 -0.00402 -3.12963 D25 1.11387 -0.00168 -0.01216 0.00000 -0.01493 1.09893 D26 3.11397 0.00049 0.00623 0.00000 0.00660 3.12057 D27 1.11452 0.00313 0.00322 0.00000 0.00310 1.11761 D28 -0.92919 -0.00242 -0.00736 0.00000 -0.00781 -0.93701 D29 -0.06149 -0.00228 -0.01304 0.00000 -0.01514 -0.07663 D30 2.09674 -0.00077 0.00021 0.00000 0.00014 2.09687 D31 -2.16905 -0.00026 -0.00215 0.00000 -0.00216 -2.17121 D32 -2.16409 -0.00346 -0.02349 0.00000 -0.02529 -2.18938 D33 -0.00586 -0.00195 -0.01025 0.00000 -0.01001 -0.01587 D34 2.01154 -0.00145 -0.01260 0.00000 -0.01230 1.99923 D35 2.10317 -0.00347 -0.01829 0.00000 -0.02074 2.08243 D36 -2.02179 -0.00196 -0.00504 0.00000 -0.00546 -2.02725 D37 -0.00439 -0.00146 -0.00739 0.00000 -0.00776 -0.01215 D38 0.74001 0.01665 0.11071 0.00000 0.10880 0.84881 D39 -3.01792 -0.00259 -0.01498 0.00000 -0.01209 -3.03001 D40 -1.00608 -0.01433 -0.07755 0.00000 -0.07042 -1.07650 D41 -1.38992 0.01599 0.10636 0.00000 0.10214 -1.28777 D42 1.13534 -0.00325 -0.01932 0.00000 -0.01875 1.11659 D43 -3.13600 -0.01499 -0.08189 0.00000 -0.07707 3.07011 D44 2.87036 0.01608 0.10176 0.00000 0.09749 2.96785 D45 -0.88757 -0.00316 -0.02393 0.00000 -0.02340 -0.91097 D46 1.12427 -0.01490 -0.08650 0.00000 -0.08172 1.04255 D47 -0.77609 -0.01778 -0.11434 0.00000 -0.11296 -0.88905 D48 2.67997 -0.01878 -0.11413 0.00000 -0.11005 2.56992 D49 3.00040 0.00249 0.01872 0.00000 0.01696 3.01736 D50 0.17328 0.00150 0.01893 0.00000 0.01986 0.19314 D51 0.94884 0.01349 0.06697 0.00000 0.05911 1.00794 D52 -1.87828 0.01250 0.06717 0.00000 0.06201 -1.81627 D53 1.11608 -0.00395 -0.01388 0.00000 -0.00340 1.11269 D54 -3.12705 -0.00474 -0.00276 0.00000 -0.00507 -3.13213 D55 -1.11317 -0.00220 -0.01918 0.00000 0.00480 -1.10837 D56 -0.97216 0.00274 0.02320 0.00000 0.01366 -0.95849 D57 1.06789 0.00195 0.03432 0.00000 0.01199 1.07988 D58 3.08177 0.00450 0.01790 0.00000 0.02186 3.10363 D59 -3.10866 -0.00045 -0.00142 0.00000 -0.00124 -3.10991 D60 -1.06862 -0.00124 0.00969 0.00000 -0.00292 -1.07154 D61 0.94526 0.00131 -0.00672 0.00000 0.00696 0.95222 D62 -0.00115 0.00008 -0.00141 0.00000 -0.00185 -0.00301 D63 -2.02492 -0.00897 -0.07425 0.00000 -0.07447 -2.09939 D64 1.84603 0.01279 0.06641 0.00000 0.07004 1.91607 D65 1.95031 0.01504 0.10231 0.00000 0.09998 2.05029 D66 -0.07346 0.00599 0.02946 0.00000 0.02736 -0.04610 D67 -2.48569 0.02775 0.17012 0.00000 0.17187 -2.31382 D68 -1.76971 -0.01529 -0.07597 0.00000 -0.07519 -1.84489 D69 2.48971 -0.02433 -0.14881 0.00000 -0.14781 2.34191 D70 0.07748 -0.00257 -0.00815 0.00000 -0.00329 0.07419 D71 2.17630 0.00298 0.03090 0.00000 0.03153 2.20783 D72 0.22678 -0.00653 -0.03118 0.00000 -0.02921 0.19757 D73 -2.40607 0.02253 0.13098 0.00000 0.13045 -2.27562 D74 -2.31825 0.02238 0.11347 0.00000 0.10545 -2.21280 D75 -0.11031 -0.00283 -0.01320 0.00000 -0.01272 -0.12303 D76 2.37981 -0.02558 -0.14703 0.00000 -0.13500 2.24480 D77 -2.37104 0.00071 0.01015 0.00000 0.00958 -2.36146 D78 1.79140 0.00332 0.01637 0.00000 0.01582 1.80723 D79 -0.29424 0.00219 0.01455 0.00000 0.01339 -0.28085 D80 2.32820 0.00062 -0.00122 0.00000 -0.00149 2.32671 D81 -1.83377 -0.00136 -0.00661 0.00000 -0.00691 -1.84068 D82 0.25261 0.00001 -0.00334 0.00000 -0.00341 0.24921 Item Value Threshold Converged? Maximum Force 0.051733 0.000450 NO RMS Force 0.012765 0.000300 NO Maximum Displacement 0.548220 0.001800 NO RMS Displacement 0.131490 0.001200 NO Predicted change in Energy=-2.908503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777607 0.580184 1.439455 2 6 0 -0.894364 1.241295 0.119777 3 6 0 -1.927617 0.666420 -0.896135 4 6 0 -1.910472 -0.865373 -0.888948 5 6 0 -0.775842 -1.382388 0.061453 6 6 0 -0.758377 -0.738595 1.419147 7 1 0 -0.468428 1.114452 2.329196 8 1 0 -0.800518 2.328729 0.093313 9 1 0 -2.930149 1.032591 -0.639049 10 1 0 -2.904353 -1.238657 -0.611513 11 1 0 -0.640194 -2.462320 0.024935 12 1 0 -0.445559 -1.278161 2.305546 13 1 0 -1.728138 -1.258234 -1.894905 14 1 0 -1.740951 1.041686 -1.907172 15 6 0 0.587653 0.796410 -0.696720 16 6 0 0.633502 -0.717254 -0.721190 17 6 0 2.575473 0.091117 0.274881 18 1 0 2.901157 0.072936 1.320910 19 1 0 3.446948 0.156609 -0.397297 20 8 0 1.721388 1.213562 0.068257 21 8 0 1.842732 -1.081649 -0.011700 22 1 0 0.362267 1.423821 -1.558352 23 1 0 0.505054 -1.295436 -1.645280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480625 0.000000 3 C 2.604792 1.558901 0.000000 4 C 2.965549 2.547165 1.531906 0.000000 5 C 2.398037 2.627006 2.537947 1.567785 0.000000 6 C 1.319076 2.372092 2.949868 2.582769 1.502700 7 H 1.082900 2.253673 3.568295 4.044211 3.386941 8 H 2.206815 1.091797 2.238891 3.521239 3.711336 9 H 3.026267 2.182612 1.097836 2.168977 3.311173 10 H 3.469539 3.274905 2.159709 1.097320 2.236984 11 H 3.358062 3.713538 3.506400 2.235850 1.089030 12 H 2.076972 3.365512 4.028480 3.538523 2.270661 13 H 3.924442 3.316891 2.177527 1.095233 2.179361 14 H 3.512966 2.205692 1.094470 2.168500 3.268494 15 C 2.544393 1.749561 2.526509 3.006510 2.679758 16 C 2.888420 2.622502 2.916247 2.553798 1.743899 17 C 3.583094 3.658789 4.688291 4.732131 3.667162 18 H 3.715463 4.148948 5.346455 5.377329 4.150244 19 H 4.626007 4.504542 5.421687 5.476140 4.517844 20 O 2.919988 2.616406 3.813746 4.292856 3.602105 21 O 3.425452 3.592360 4.248942 3.860425 2.636803 22 H 3.316306 2.104413 2.501152 3.294519 3.434221 23 H 3.831288 3.392463 3.213719 2.567442 2.135695 6 7 8 9 10 6 C 0.000000 7 H 2.084716 0.000000 8 H 3.341869 2.565915 0.000000 9 H 3.477048 3.857104 2.598396 0.000000 10 H 2.996474 4.485379 4.201089 2.271561 0.000000 11 H 2.220140 4.258218 4.794219 4.230741 2.651195 12 H 1.083831 2.392839 4.246130 4.492594 3.815293 13 H 3.491904 5.005950 4.204735 2.875741 1.740965 14 H 3.898621 4.423960 2.557898 1.738508 2.869181 15 C 2.940226 3.220656 2.213407 3.526193 4.042631 16 C 2.553199 3.724816 3.463791 3.970934 3.577752 17 C 3.621094 3.812185 4.054280 5.659816 5.708107 18 H 3.749723 3.668174 4.505330 6.226276 6.257674 19 H 4.667506 4.866353 4.795807 6.441518 6.506280 20 O 3.432936 3.149120 2.757578 4.708485 5.279483 21 O 2.988441 3.955264 4.316072 5.257754 4.787405 22 H 3.846737 3.987329 2.213352 3.440667 4.319271 23 H 3.361107 4.748862 4.226322 4.269992 3.563138 11 12 13 14 15 11 H 0.000000 12 H 2.577072 0.000000 13 H 2.513808 4.391946 0.000000 14 H 4.150032 4.980634 2.299988 0.000000 15 C 3.556363 3.792752 3.319653 2.635859 0.000000 16 C 2.285664 3.261920 2.692138 3.184094 1.514556 17 C 4.113760 3.889107 5.004975 4.929143 2.322256 18 H 4.544034 3.741053 5.791705 5.736564 3.153815 19 H 4.872555 4.951316 5.570109 5.475160 2.945261 20 O 4.369331 3.988709 4.675789 3.989944 1.429881 21 O 2.841217 3.262594 4.040885 4.576478 2.360420 22 H 4.314374 4.783618 3.417086 2.165925 1.089428 23 H 2.337270 4.063618 2.247408 3.251963 2.298349 16 17 18 19 20 16 C 0.000000 17 C 2.327417 0.000000 18 H 3.152275 1.095709 0.000000 19 H 2.963784 1.102534 1.804751 0.000000 20 O 2.352610 1.425495 2.064467 2.076402 0.000000 21 O 1.448585 1.412238 2.056497 2.062880 2.299807 22 H 2.314868 3.167826 4.069522 3.531165 2.130089 23 H 1.097604 3.145820 4.051178 3.510076 3.272728 21 22 23 21 O 0.000000 22 H 3.295648 0.000000 23 H 2.122186 2.724391 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 -0.629074 0.656561 1.531778 2 6 0 -0.859120 1.309155 0.222789 3 6 0 -2.030691 0.781944 -0.660183 4 6 0 -2.095696 -0.748269 -0.629230 5 6 0 -0.890042 -1.317528 0.195569 6 6 0 -0.683617 -0.661387 1.531598 7 1 0 -0.192353 1.182177 2.371822 8 1 0 -0.710224 2.389344 0.167626 9 1 0 -2.976237 1.206017 -0.297761 10 1 0 -3.070333 -1.062730 -0.235139 11 1 0 -0.818019 -2.403659 0.162130 12 1 0 -0.301733 -1.208119 2.385963 13 1 0 -2.050371 -1.161277 -1.642593 14 1 0 -1.940110 1.135535 -1.691994 15 6 0 0.494272 0.773906 -0.748191 16 6 0 0.455125 -0.740139 -0.752234 17 6 0 2.538561 -0.030569 0.004522 18 1 0 2.979542 -0.055781 1.007257 19 1 0 3.330263 -0.020769 -0.762741 20 8 0 1.728481 1.135404 -0.123206 21 8 0 1.715663 -1.163719 -0.177758 22 1 0 0.206690 1.403741 -1.589297 23 1 0 0.191421 -1.320016 -1.646067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0143487 1.0939245 1.0069593 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.1820977645 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= 225 RedAO= T EigKep= 9.96D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997677 0.046790 0.045529 -0.019438 Ang= 7.81 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=329172976. 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) = -500.556841553 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0098 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 -0.006988164 0.026324723 -0.004252402 2 6 0.043796775 -0.009324936 -0.027522965 3 6 -0.008407077 0.012805268 0.016027072 4 6 0.003753198 -0.012270436 0.009316223 5 6 0.024614008 0.031608137 -0.011300208 6 6 0.004458854 -0.034122463 -0.006327311 7 1 -0.006327922 0.006095374 0.000956011 8 1 -0.009513490 0.000406993 0.005848736 9 1 0.001223326 -0.000499129 0.000720248 10 1 0.004471023 -0.003139857 0.004575129 11 1 -0.002440824 -0.001035232 0.003351476 12 1 -0.004103160 -0.006632262 -0.000024009 13 1 0.001218930 -0.000588020 -0.001027723 14 1 0.004250574 0.003783045 0.000883085 15 6 -0.035104283 0.011819433 0.035817417 16 6 -0.020875879 -0.030723149 0.018952098 17 6 -0.007172458 0.003027997 -0.007399703 18 1 -0.000191953 0.000691880 0.000104936 19 1 0.000599171 0.000717823 0.000737323 20 8 -0.005787069 -0.005545802 -0.008758420 21 8 -0.018194224 0.003298323 -0.009225951 22 1 0.020729489 -0.009287804 -0.013990614 23 1 0.015991153 0.012590093 -0.007460449 ------------------------------------------------------------------- Cartesian Forces: Max 0.043796775 RMS 0.014169894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028171412 RMS 0.006060281 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00559 0.01113 0.01559 0.02104 0.02178 Eigenvalues --- 0.02323 0.02650 0.03416 0.03609 0.03845 Eigenvalues --- 0.03992 0.04341 0.04588 0.04972 0.05114 Eigenvalues --- 0.05413 0.06086 0.06330 0.06877 0.07253 Eigenvalues --- 0.07383 0.07875 0.07986 0.08099 0.08200 Eigenvalues --- 0.09412 0.09975 0.10241 0.10817 0.11569 Eigenvalues --- 0.11859 0.12196 0.12643 0.14624 0.15450 Eigenvalues --- 0.17180 0.19685 0.21438 0.24204 0.24886 Eigenvalues --- 0.26331 0.28233 0.31072 0.32222 0.33186 Eigenvalues --- 0.33824 0.33825 0.33868 0.33872 0.34403 Eigenvalues --- 0.34937 0.34938 0.35152 0.35161 0.35815 Eigenvalues --- 0.35836 0.38682 0.39956 0.41190 0.41816 Eigenvalues --- 0.43585 0.45294 0.46464 RFO step: Lambda=-3.03975362D-02 EMin= 5.59011542D-03 Quartic linear search produced a step of -0.06151. Iteration 1 RMS(Cart)= 0.04601071 RMS(Int)= 0.00235000 Iteration 2 RMS(Cart)= 0.00213308 RMS(Int)= 0.00098355 Iteration 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.00098353 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79798 -0.00462 -0.00752 -0.00435 -0.01210 2.78587 R2 2.49269 0.02817 0.00721 0.06332 0.07029 2.56298 R3 2.04638 0.00199 0.00032 0.00484 0.00517 2.05155 R4 2.94590 -0.01353 -0.00335 -0.03436 -0.03762 2.90827 R5 2.06320 -0.00055 -0.00022 -0.00136 -0.00158 2.06161 R6 3.30619 -0.02228 -0.01626 -0.06796 -0.08466 3.22153 R7 2.89488 0.00909 0.00209 0.03240 0.03529 2.93018 R8 2.07461 -0.00112 0.00007 -0.00288 -0.00281 2.07180 R9 2.06825 0.00121 0.00030 0.00304 0.00334 2.07159 R10 2.96268 -0.01538 -0.00417 -0.04263 -0.04634 2.91634 R11 2.07363 -0.00183 0.00011 -0.00470 -0.00459 2.06904 R12 2.06969 0.00136 0.00024 0.00344 0.00368 2.07337 R13 2.83969 -0.01221 -0.00914 -0.02175 -0.03086 2.80883 R14 2.05797 0.00061 -0.00001 0.00147 0.00146 2.05943 R15 3.29549 -0.02671 -0.01587 -0.09165 -0.10744 3.18805 R16 2.04814 0.00210 0.00025 0.00507 0.00533 2.05347 R17 2.86210 0.00244 -0.00643 -0.00413 -0.01057 2.85152 R18 2.70208 -0.01655 -0.00291 -0.03064 -0.03340 2.66868 R19 2.05872 0.00143 -0.00062 0.00353 0.00291 2.06163 R20 2.73743 -0.02317 -0.00329 -0.04526 -0.04841 2.68902 R21 2.07417 -0.00222 -0.00126 -0.00506 -0.00632 2.06786 R22 2.07059 0.00003 -0.00017 0.00005 -0.00011 2.07048 R23 2.08349 0.00006 0.00015 0.00017 0.00032 2.08381 R24 2.69380 -0.00628 -0.00041 -0.01575 -0.01655 2.67724 R25 2.66874 0.00010 0.00066 -0.00284 -0.00264 2.66610 A1 2.01954 -0.00215 0.00211 -0.00702 -0.00541 2.01413 A2 2.13476 -0.00339 -0.00161 -0.01729 -0.01874 2.11601 A3 2.09641 0.00552 -0.00028 0.02852 0.02846 2.12487 A4 2.05834 -0.00350 0.00212 -0.04797 -0.04742 2.01091 A5 2.04828 -0.00113 0.00127 -0.01677 -0.01851 2.02977 A6 1.80865 0.00012 -0.00451 0.02191 0.01850 1.82716 A7 1.99158 -0.00098 0.00141 -0.01493 -0.01646 1.97512 A8 1.73508 0.00242 -0.00376 0.03975 0.03612 1.77120 A9 1.74076 0.00660 -0.00027 0.06711 0.06694 1.80770 A10 1.93721 -0.00054 0.00140 -0.00827 -0.00774 1.92947 A11 1.90674 -0.00012 -0.00086 0.00645 0.00605 1.91279 A12 1.94177 -0.00320 -0.00083 -0.03322 -0.03388 1.90789 A13 1.92052 0.00274 -0.00068 0.01318 0.01243 1.93294 A14 1.92333 0.00051 0.00056 0.01312 0.01375 1.93708 A15 1.83145 0.00075 0.00029 0.01017 0.01018 1.84162 A16 1.91845 0.00216 0.00069 0.00076 0.00113 1.91958 A17 1.90837 0.00428 -0.00015 0.02433 0.02414 1.93251 A18 1.93502 -0.00220 0.00010 0.00272 0.00289 1.93791 A19 1.97148 -0.00516 -0.00104 -0.03914 -0.04015 1.93133 A20 1.89443 -0.00064 0.00022 0.00003 0.00050 1.89493 A21 1.83484 0.00136 0.00014 0.01160 0.01137 1.84621 A22 1.99856 -0.00086 0.00454 -0.02604 -0.02225 1.97631 A23 1.97886 -0.00046 0.00078 -0.00833 -0.00792 1.97094 A24 1.75894 0.00143 -0.00673 0.03345 0.02638 1.78532 A25 2.04170 -0.00297 0.00021 -0.02096 -0.02159 2.02011 A26 1.80563 0.00358 -0.00738 0.03540 0.02885 1.83448 A27 1.83642 0.00086 0.00607 0.00668 0.01267 1.84908 A28 2.02870 -0.00470 0.00003 -0.01954 -0.01994 2.00876 A29 2.08213 0.00726 0.00033 0.04058 0.04094 2.12306 A30 2.12821 -0.00230 -0.00033 -0.00903 -0.00966 2.11855 A31 1.86222 0.00304 -0.00207 0.02025 0.01799 1.88021 A32 1.92600 -0.00353 -0.00581 -0.00262 -0.00825 1.91775 A33 1.61823 0.01101 -0.00298 0.12298 0.12322 1.74144 A34 1.85064 0.00184 0.00299 0.00646 0.00915 1.85980 A35 2.17615 -0.00916 0.00236 -0.08251 -0.08450 2.09165 A36 2.00330 -0.00146 0.00144 -0.03541 -0.03825 1.96505 A37 1.92780 0.00222 0.00990 -0.00853 0.00082 1.92861 A38 1.93785 -0.00571 -0.00797 -0.01737 -0.02503 1.91282 A39 1.65324 0.01160 -0.01062 0.12183 0.11288 1.76613 A40 1.84290 0.00222 -0.00021 0.00441 0.00398 1.84688 A41 2.13710 -0.00898 0.00278 -0.06661 -0.06643 2.07067 A42 1.95793 -0.00115 0.00395 -0.02482 -0.02158 1.93635 A43 1.92630 -0.00032 0.00015 -0.00431 -0.00418 1.92212 A44 1.90660 -0.00132 0.00023 -0.00806 -0.00767 1.89894 A45 1.91152 0.00040 0.00004 0.00149 0.00163 1.91315 A46 1.91606 -0.00196 0.00008 -0.00272 -0.00270 1.91335 A47 1.91317 -0.00124 0.00019 0.00305 0.00329 1.91646 A48 1.88978 0.00453 -0.00071 0.01081 0.00979 1.89957 A49 1.89958 -0.00435 -0.00223 -0.01000 -0.01198 1.88759 A50 1.90034 -0.00353 -0.00017 -0.00806 -0.00785 1.89249 D1 0.76852 0.00628 -0.00772 0.09149 0.08309 0.85161 D2 -3.02500 -0.00277 0.00150 -0.03738 -0.03521 -3.06021 D3 -1.12698 0.00478 -0.00114 0.05008 0.04926 -1.07772 D4 -2.64424 0.00709 -0.00679 0.11328 0.10564 -2.53860 D5 -0.15457 -0.00195 0.00243 -0.01559 -0.01267 -0.16724 D6 1.74344 0.00560 -0.00021 0.07187 0.07181 1.81525 D7 0.06045 -0.00144 -0.00006 -0.02976 -0.03000 0.03045 D8 2.89350 -0.00104 -0.00001 0.00895 0.00956 2.90306 D9 -2.81636 -0.00079 -0.00074 -0.04356 -0.04479 -2.86114 D10 0.01669 -0.00039 -0.00070 -0.00485 -0.00522 0.01147 D11 -0.72138 -0.00705 0.00704 -0.08521 -0.07711 -0.79849 D12 1.39946 -0.00406 0.00651 -0.06978 -0.06256 1.33690 D13 -2.86986 -0.00504 0.00591 -0.07254 -0.06593 -2.93579 D14 3.05171 0.00172 -0.00184 0.03975 0.03777 3.08948 D15 -1.11064 0.00472 -0.00237 0.05517 0.05233 -1.05831 D16 0.90323 0.00373 -0.00297 0.05241 0.04896 0.95219 D17 1.21579 -0.00671 0.00003 -0.05221 -0.05191 1.16389 D18 -2.94655 -0.00372 -0.00051 -0.03679 -0.03735 -2.98391 D19 -0.93268 -0.00470 -0.00111 -0.03955 -0.04072 -0.97341 D20 1.00130 0.00075 -0.00022 -0.00480 -0.00589 0.99541 D21 -1.00165 -0.00131 0.00000 -0.02217 -0.02238 -1.02403 D22 -3.05627 -0.00372 0.00067 -0.03733 -0.03555 -3.09182 D23 -1.12668 0.00357 0.00003 0.02423 0.02460 -1.10208 D24 -3.12963 0.00151 0.00025 0.00686 0.00811 -3.12153 D25 1.09893 -0.00091 0.00092 -0.00831 -0.00507 1.09387 D26 3.12057 0.00214 -0.00041 0.01074 0.00949 3.13006 D27 1.11761 0.00008 -0.00019 -0.00663 -0.00700 1.11061 D28 -0.93701 -0.00234 0.00048 -0.02180 -0.02018 -0.95718 D29 -0.07663 0.00164 0.00093 0.02254 0.02383 -0.05280 D30 2.09687 -0.00049 -0.00001 -0.00969 -0.00970 2.08717 D31 -2.17121 0.00243 0.00013 0.02027 0.02063 -2.15058 D32 -2.18938 0.00032 0.00156 0.01107 0.01303 -2.17635 D33 -0.01587 -0.00181 0.00062 -0.02116 -0.02050 -0.03637 D34 1.99923 0.00111 0.00076 0.00880 0.00982 2.00906 D35 2.08243 -0.00247 0.00128 -0.01644 -0.01509 2.06733 D36 -2.02725 -0.00460 0.00034 -0.04867 -0.04863 -2.07588 D37 -0.01215 -0.00168 0.00048 -0.01871 -0.01830 -0.03045 D38 0.84881 0.00641 -0.00669 0.04410 0.03752 0.88632 D39 -3.03001 0.00018 0.00074 -0.02861 -0.02790 -3.05792 D40 -1.07650 0.00177 0.00433 -0.00591 -0.00192 -1.07841 D41 -1.28777 0.00290 -0.00628 0.03947 0.03343 -1.25435 D42 1.11659 -0.00333 0.00115 -0.03325 -0.03199 1.08460 D43 3.07011 -0.00173 0.00474 -0.01055 -0.00601 3.06410 D44 2.96785 0.00464 -0.00600 0.04793 0.04208 3.00993 D45 -0.91097 -0.00160 0.00144 -0.02479 -0.02334 -0.93431 D46 1.04255 0.00000 0.00503 -0.00209 0.00264 1.04519 D47 -0.88905 -0.00383 0.00695 -0.03683 -0.02950 -0.91855 D48 2.56992 -0.00605 0.00677 -0.08605 -0.07866 2.49126 D49 3.01736 0.00150 -0.00104 0.03324 0.03190 3.04926 D50 0.19314 -0.00072 -0.00122 -0.01599 -0.01725 0.17589 D51 1.00794 -0.00048 -0.00364 0.01168 0.00814 1.01608 D52 -1.81627 -0.00270 -0.00381 -0.03754 -0.04102 -1.85729 D53 1.11269 -0.00166 0.00021 -0.00250 -0.00267 1.11002 D54 -3.13213 -0.00104 0.00031 -0.01297 -0.01238 3.13868 D55 -1.10837 0.00152 -0.00030 0.01169 0.00955 -1.09882 D56 -0.95849 -0.00251 -0.00084 0.00085 0.00046 -0.95804 D57 1.07988 -0.00189 -0.00074 -0.00962 -0.00925 1.07063 D58 3.10363 0.00067 -0.00134 0.01504 0.01268 3.11631 D59 -3.10991 -0.00127 0.00008 0.00448 0.00465 -3.10526 D60 -1.07154 -0.00065 0.00018 -0.00600 -0.00506 -1.07660 D61 0.95222 0.00191 -0.00043 0.01867 0.01687 0.96909 D62 -0.00301 -0.00146 0.00011 -0.01081 -0.01083 -0.01383 D63 -2.09939 0.00286 0.00458 0.01195 0.01627 -2.08313 D64 1.91607 0.01026 -0.00431 0.10382 0.09684 2.01291 D65 2.05029 -0.00315 -0.00615 -0.00090 -0.00689 2.04340 D66 -0.04610 0.00117 -0.00168 0.02185 0.02021 -0.02589 D67 -2.31382 0.00856 -0.01057 0.11373 0.10078 -2.21304 D68 -1.84489 -0.01378 0.00462 -0.14736 -0.13922 -1.98411 D69 2.34191 -0.00946 0.00909 -0.12460 -0.11213 2.22978 D70 0.07419 -0.00206 0.00020 -0.03273 -0.03156 0.04263 D71 2.20783 0.00020 -0.00194 0.00216 0.00016 2.20800 D72 0.19757 -0.00264 0.00180 -0.02386 -0.02189 0.17568 D73 -2.27562 0.01078 -0.00802 0.13157 0.12455 -2.15107 D74 -2.21280 -0.00037 -0.00649 0.00445 -0.00142 -2.21422 D75 -0.12303 0.00054 0.00078 -0.01253 -0.01144 -0.13447 D76 2.24480 -0.01063 0.00830 -0.11915 -0.11154 2.13326 D77 -2.36146 0.00014 -0.00059 0.01212 0.01157 -2.34989 D78 1.80723 0.00260 -0.00097 0.02422 0.02314 1.83037 D79 -0.28085 0.00252 -0.00082 0.01561 0.01482 -0.26603 D80 2.32671 -0.00009 0.00009 -0.00247 -0.00251 2.32420 D81 -1.84068 -0.00101 0.00043 -0.00492 -0.00457 -1.84526 D82 0.24921 -0.00140 0.00021 0.00004 0.00002 0.24922 Item Value Threshold Converged? Maximum Force 0.028171 0.000450 NO RMS Force 0.006060 0.000300 NO Maximum Displacement 0.198439 0.001800 NO RMS Displacement 0.046397 0.001200 NO Predicted change in Energy=-1.972483D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785682 0.600777 1.412915 2 6 0 -0.858983 1.249957 0.091356 3 6 0 -1.927644 0.682384 -0.859599 4 6 0 -1.888378 -0.867702 -0.859450 5 6 0 -0.736726 -1.366031 0.038895 6 6 0 -0.743279 -0.754693 1.393707 7 1 0 -0.539474 1.167374 2.305636 8 1 0 -0.814334 2.339984 0.085169 9 1 0 -2.917426 1.045881 -0.559297 10 1 0 -2.845814 -1.279509 -0.524015 11 1 0 -0.612453 -2.448298 0.008534 12 1 0 -0.471025 -1.329078 2.275051 13 1 0 -1.734580 -1.257834 -1.873328 14 1 0 -1.763065 1.079192 -1.868159 15 6 0 0.578844 0.786148 -0.698419 16 6 0 0.621129 -0.721939 -0.727582 17 6 0 2.527151 0.079183 0.277448 18 1 0 2.835784 0.070166 1.328692 19 1 0 3.412455 0.136140 -0.377495 20 8 0 1.697280 1.205645 0.054871 21 8 0 1.793718 -1.091033 -0.010894 22 1 0 0.467276 1.344224 -1.629180 23 1 0 0.578830 -1.229191 -1.696249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474221 0.000000 3 C 2.544613 1.538990 0.000000 4 C 2.921645 2.539324 1.550583 0.000000 5 C 2.399721 2.619368 2.534083 1.543261 0.000000 6 C 1.356269 2.393350 2.923234 2.529968 1.486369 7 H 1.085635 2.238737 3.490121 3.997355 3.405167 8 H 2.188281 1.090959 2.209002 3.512141 3.707116 9 H 2.938038 2.168452 1.096348 2.193361 3.306146 10 H 3.395779 3.274809 2.191956 1.094890 2.184629 11 H 3.361421 3.707387 3.504932 2.208996 1.089802 12 H 2.136966 3.401537 3.999218 3.470857 2.252189 13 H 3.892844 3.303887 2.197582 1.097181 2.159633 14 H 3.456820 2.164769 1.096237 2.196268 3.266395 15 C 2.520719 1.704761 2.513808 2.974615 2.627970 16 C 2.882781 2.598031 2.913039 2.517194 1.687043 17 C 3.540651 3.587652 4.637017 4.656826 3.577492 18 H 3.661101 4.071143 5.277658 5.290111 4.060673 19 H 4.587571 4.439098 5.389570 5.416532 4.432336 20 O 2.894003 2.556907 3.774935 4.241662 3.540926 21 O 3.397464 3.539422 4.208782 3.785202 2.545830 22 H 3.372976 2.174418 2.601141 3.321779 3.402584 23 H 3.857147 3.377723 3.261368 2.630214 2.181775 6 7 8 9 10 6 C 0.000000 7 H 2.137170 0.000000 8 H 3.360706 2.526071 0.000000 9 H 3.432667 3.725219 2.552065 0.000000 10 H 2.893742 4.394698 4.195086 2.326760 0.000000 11 H 2.191829 4.284284 4.793149 4.224289 2.576350 12 H 1.086649 2.497577 4.286660 4.433828 3.671083 13 H 3.450992 4.977314 4.198436 2.903947 1.748129 14 H 3.878513 4.350347 2.511012 1.745502 2.922762 15 C 2.915337 3.228052 2.229207 3.508663 4.003203 16 C 2.522409 3.757249 3.478002 3.959152 3.517388 17 C 3.554869 3.834305 4.039024 5.592680 5.599745 18 H 3.673460 3.681121 4.474571 6.133184 6.126557 19 H 4.604439 4.886755 4.789231 6.397505 6.418057 20 O 3.404664 3.173402 2.756057 4.658137 5.210643 21 O 2.919312 3.988797 4.310805 5.202117 4.671624 22 H 3.874112 4.065415 2.360732 3.562284 4.368287 23 H 3.394252 4.796793 4.225325 4.323473 3.620062 11 12 13 14 15 11 H 0.000000 12 H 2.531749 0.000000 13 H 2.493547 4.337129 0.000000 14 H 4.158012 4.963397 2.337205 0.000000 15 C 3.518609 3.797094 3.303059 2.634142 0.000000 16 C 2.245864 3.252264 2.673814 3.198339 1.508961 17 C 4.039503 3.868162 4.957399 4.899959 2.290855 18 H 4.469431 3.713282 5.736266 5.690993 3.116984 19 H 4.798773 4.925878 5.538289 5.467855 2.924868 20 O 4.322998 4.006940 4.643742 3.960811 1.412205 21 O 2.762644 3.226650 3.993165 4.561799 2.339320 22 H 4.269795 4.823896 3.417380 2.258711 1.090969 23 H 2.410739 4.108941 2.320354 3.292820 2.248834 16 17 18 19 20 16 C 0.000000 17 C 2.298870 0.000000 18 H 3.124162 1.095651 0.000000 19 H 2.941150 1.102704 1.802214 0.000000 20 O 2.342203 1.416736 2.051371 2.067028 0.000000 21 O 1.422967 1.410841 2.056399 2.064137 2.299643 22 H 2.259554 3.078741 3.997757 3.420564 2.090010 23 H 1.094262 3.066477 3.991546 3.410671 3.200903 21 22 23 21 O 0.000000 22 H 3.210728 0.000000 23 H 2.082177 2.576705 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 -0.651308 0.672574 1.504171 2 6 0 -0.833457 1.309649 0.187249 3 6 0 -2.022045 0.783647 -0.636810 4 6 0 -2.055554 -0.766429 -0.615587 5 6 0 -0.839968 -1.309614 0.164770 6 6 0 -0.674641 -0.683493 1.502653 7 1 0 -0.285860 1.236626 2.356754 8 1 0 -0.738760 2.396115 0.158686 9 1 0 -2.956433 1.197821 -0.240128 10 1 0 -2.990376 -1.127773 -0.174766 11 1 0 -0.770376 -2.396889 0.139119 12 1 0 -0.337912 -1.260408 2.359735 13 1 0 -2.028228 -1.174890 -1.633535 14 1 0 -1.946628 1.160700 -1.663396 15 6 0 0.489531 0.768173 -0.741575 16 6 0 0.457887 -0.740430 -0.750498 17 6 0 2.494864 -0.020955 0.035556 18 1 0 2.912144 -0.033042 1.048563 19 1 0 3.307656 -0.014134 -0.709615 20 8 0 1.699734 1.141660 -0.116882 21 8 0 1.681111 -1.157590 -0.155069 22 1 0 0.306424 1.320492 -1.664412 23 1 0 0.289730 -1.255900 -1.700984 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0339224 1.1284927 1.0280851 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 669.7098027752 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= 225 RedAO= T EigKep= 8.99D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000525 0.003321 -0.002696 Ang= 0.49 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=329172976. 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) = -500.580362845 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346096 -0.015350014 0.006222110 2 6 0.037843497 -0.008074957 -0.026194033 3 6 -0.008938408 0.003448082 0.005172566 4 6 -0.002958227 -0.003889417 0.001311423 5 6 0.026434759 0.020083437 -0.017612500 6 6 0.004559165 0.012557477 0.003427163 7 1 -0.005744092 0.001135230 0.000882697 8 1 -0.005082299 0.000698511 0.003924518 9 1 0.000345549 -0.001453355 0.000504748 10 1 0.000876524 0.000198050 0.001787704 11 1 -0.002101304 -0.001289194 0.002322307 12 1 -0.004577761 -0.001222580 -0.000123984 13 1 -0.000278525 0.000867958 -0.000358805 14 1 0.000999906 0.000108522 -0.000140918 15 6 -0.038265107 0.020493846 0.023270815 16 6 -0.023478111 -0.029845808 0.015651332 17 6 0.002859211 0.001952329 -0.002129733 18 1 0.000643478 -0.000533292 0.000311669 19 1 0.000825627 -0.000007450 0.000416770 20 8 0.000655709 -0.004401467 -0.002485003 21 8 -0.003164735 0.003424637 -0.001630499 22 1 0.010724603 -0.006205470 -0.008542906 23 1 0.007474445 0.007304924 -0.005987442 ------------------------------------------------------------------- Cartesian Forces: Max 0.038265107 RMS 0.011342280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024529822 RMS 0.003730958 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.35D-02 DEPred=-1.97D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5308D+00 Trust test= 1.19D+00 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01123 0.01551 0.02136 0.02157 Eigenvalues --- 0.02172 0.02685 0.03291 0.03478 0.03844 Eigenvalues --- 0.03967 0.04323 0.04785 0.04990 0.05084 Eigenvalues --- 0.05231 0.05804 0.05965 0.06673 0.07002 Eigenvalues --- 0.07241 0.07826 0.07991 0.08025 0.08179 Eigenvalues --- 0.09330 0.09832 0.10020 0.10612 0.11310 Eigenvalues --- 0.11942 0.12267 0.12310 0.14813 0.15617 Eigenvalues --- 0.17108 0.19473 0.21390 0.22354 0.24891 Eigenvalues --- 0.24944 0.28257 0.30333 0.33014 0.33188 Eigenvalues --- 0.33821 0.33827 0.33868 0.33878 0.34404 Eigenvalues --- 0.34936 0.34939 0.35152 0.35172 0.35808 Eigenvalues --- 0.35849 0.39501 0.40030 0.41221 0.41687 Eigenvalues --- 0.43433 0.45572 0.58572 RFO step: Lambda=-1.55174806D-02 EMin= 5.64818798D-03 Quartic linear search produced a step of 0.83428. Iteration 1 RMS(Cart)= 0.05500453 RMS(Int)= 0.00490068 Iteration 2 RMS(Cart)= 0.00411189 RMS(Int)= 0.00267186 Iteration 3 RMS(Cart)= 0.00002345 RMS(Int)= 0.00267174 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00267174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78587 0.00652 -0.01010 0.02114 0.01069 2.79656 R2 2.56298 -0.01285 0.05864 -0.06860 -0.00975 2.55323 R3 2.05155 0.00001 0.00431 -0.00176 0.00256 2.05411 R4 2.90827 -0.00001 -0.03139 0.01558 -0.01624 2.89203 R5 2.06161 0.00047 -0.00132 0.00261 0.00129 2.06291 R6 3.22153 -0.02453 -0.07063 -0.12019 -0.19219 3.02934 R7 2.93018 -0.00204 0.02945 -0.01715 0.01330 2.94347 R8 2.07180 -0.00066 -0.00235 -0.00192 -0.00426 2.06753 R9 2.07159 0.00032 0.00279 0.00045 0.00324 2.07482 R10 2.91634 -0.00101 -0.03866 0.01184 -0.02573 2.89061 R11 2.06904 -0.00029 -0.00383 0.00061 -0.00322 2.06582 R12 2.07337 -0.00001 0.00307 -0.00136 0.00171 2.07508 R13 2.80883 0.00259 -0.02575 0.01109 -0.01414 2.79469 R14 2.05943 0.00098 0.00122 0.00393 0.00515 2.06458 R15 3.18805 -0.02452 -0.08964 -0.11444 -0.20351 2.98454 R16 2.05347 -0.00060 0.00444 -0.00476 -0.00032 2.05315 R17 2.85152 0.00662 -0.00882 0.02272 0.01385 2.86538 R18 2.66868 -0.00059 -0.02787 0.01008 -0.01730 2.65138 R19 2.06163 0.00302 0.00243 0.01190 0.01433 2.07596 R20 2.68902 -0.00278 -0.04039 0.00668 -0.03357 2.65545 R21 2.06786 0.00162 -0.00527 0.00876 0.00349 2.07135 R22 2.07048 0.00049 -0.00009 0.00218 0.00209 2.07257 R23 2.08381 0.00041 0.00027 0.00204 0.00231 2.08612 R24 2.67724 0.00013 -0.01381 0.00322 -0.01134 2.66591 R25 2.66610 0.00130 -0.00220 0.00267 -0.00062 2.66548 A1 2.01413 -0.00047 -0.00451 -0.00516 -0.01140 2.00273 A2 2.11601 0.00005 -0.01564 0.01520 -0.00059 2.11543 A3 2.12487 0.00068 0.02374 0.00136 0.02494 2.14981 A4 2.01091 -0.00288 -0.03956 -0.02585 -0.07109 1.93983 A5 2.02977 -0.00042 -0.01545 -0.01645 -0.04085 1.98892 A6 1.82716 -0.00009 0.01544 0.01043 0.02877 1.85592 A7 1.97512 -0.00147 -0.01373 -0.01314 -0.03710 1.93802 A8 1.77120 0.00386 0.03013 0.03316 0.06448 1.83568 A9 1.80770 0.00275 0.05584 0.03195 0.08884 1.89654 A10 1.92947 -0.00163 -0.00645 -0.01067 -0.01980 1.90967 A11 1.91279 0.00077 0.00505 0.00734 0.01349 1.92628 A12 1.90789 0.00025 -0.02826 0.01448 -0.01328 1.89461 A13 1.93294 0.00075 0.01037 -0.00676 0.00381 1.93675 A14 1.93708 -0.00030 0.01147 -0.01049 0.00161 1.93869 A15 1.84162 0.00028 0.00849 0.00742 0.01539 1.85701 A16 1.91958 -0.00079 0.00094 -0.00949 -0.00947 1.91011 A17 1.93251 0.00103 0.02014 -0.01057 0.00920 1.94172 A18 1.93791 -0.00085 0.00241 -0.00685 -0.00410 1.93381 A19 1.93133 -0.00083 -0.03349 0.00337 -0.02993 1.90140 A20 1.89493 0.00110 0.00041 0.01867 0.01959 1.91452 A21 1.84621 0.00039 0.00948 0.00608 0.01531 1.86151 A22 1.97631 -0.00189 -0.01857 -0.01965 -0.04232 1.93399 A23 1.97094 -0.00134 -0.00661 -0.01380 -0.02349 1.94745 A24 1.78532 0.00404 0.02201 0.03644 0.05846 1.84378 A25 2.02011 -0.00072 -0.01801 -0.01470 -0.03567 1.98444 A26 1.83448 0.00091 0.02407 0.00698 0.03381 1.86829 A27 1.84908 0.00009 0.01057 0.01776 0.02850 1.87759 A28 2.00876 0.00044 -0.01663 0.00196 -0.01645 1.99231 A29 2.12306 0.00050 0.03415 -0.00003 0.03301 2.15607 A30 2.11855 -0.00049 -0.00806 0.01237 0.00259 2.12114 A31 1.88021 0.00140 0.01501 0.00704 0.02096 1.90117 A32 1.91775 0.00103 -0.00688 0.01828 0.01138 1.92913 A33 1.74144 0.00604 0.10280 0.05905 0.16941 1.91085 A34 1.85980 -0.00194 0.00764 -0.01598 -0.00961 1.85019 A35 2.09165 -0.00497 -0.07050 -0.05432 -0.13433 1.95732 A36 1.96505 -0.00049 -0.03191 -0.00300 -0.05043 1.91462 A37 1.92861 -0.00130 0.00068 -0.01015 -0.00947 1.91914 A38 1.91282 0.00064 -0.02088 0.01965 -0.00127 1.91155 A39 1.76613 0.00654 0.09418 0.04438 0.14056 1.90669 A40 1.84688 -0.00047 0.00332 -0.00513 -0.00199 1.84489 A41 2.07067 -0.00452 -0.05542 -0.04821 -0.10677 1.96390 A42 1.93635 -0.00048 -0.01800 0.00504 -0.01976 1.91659 A43 1.92212 -0.00067 -0.00349 -0.00474 -0.00827 1.91385 A44 1.89894 0.00108 -0.00640 0.01355 0.00734 1.90628 A45 1.91315 0.00036 0.00136 -0.00149 -0.00020 1.91295 A46 1.91335 0.00031 -0.00225 0.00945 0.00740 1.92076 A47 1.91646 0.00001 0.00274 0.00368 0.00695 1.92341 A48 1.89957 -0.00109 0.00816 -0.02056 -0.01325 1.88632 A49 1.88759 0.00208 -0.01000 0.02311 0.01409 1.90169 A50 1.89249 0.00170 -0.00655 0.01702 0.01109 1.90358 D1 0.85161 0.00480 0.06932 0.04798 0.11519 0.96680 D2 -3.06021 -0.00154 -0.02938 -0.02380 -0.05051 -3.11072 D3 -1.07772 0.00155 0.04110 0.01385 0.05580 -1.02192 D4 -2.53860 0.00597 0.08813 0.09736 0.18292 -2.35568 D5 -0.16724 -0.00037 -0.01057 0.02558 0.01722 -0.15002 D6 1.81525 0.00272 0.05991 0.06323 0.12353 1.93878 D7 0.03045 -0.00079 -0.02503 -0.00961 -0.03462 -0.00417 D8 2.90306 0.00098 0.00798 0.04966 0.05954 2.96260 D9 -2.86114 -0.00187 -0.03737 -0.06142 -0.09972 -2.96086 D10 0.01147 -0.00010 -0.00435 -0.00215 -0.00557 0.00590 D11 -0.79849 -0.00368 -0.06434 -0.04064 -0.10126 -0.89975 D12 1.33690 -0.00330 -0.05219 -0.05123 -0.10066 1.23624 D13 -2.93579 -0.00240 -0.05501 -0.03019 -0.08223 -3.01802 D14 3.08948 0.00197 0.03151 0.03011 0.06049 -3.13322 D15 -1.05831 0.00235 0.04365 0.01952 0.06108 -0.99723 D16 0.95219 0.00325 0.04084 0.04056 0.07951 1.03169 D17 1.16389 -0.00269 -0.04331 -0.01935 -0.06227 1.10162 D18 -2.98391 -0.00231 -0.03116 -0.02995 -0.06167 -3.04558 D19 -0.97341 -0.00141 -0.03398 -0.00891 -0.04325 -1.01666 D20 0.99541 -0.00086 -0.00491 -0.01007 -0.01644 0.97898 D21 -1.02403 0.00013 -0.01867 -0.00466 -0.02311 -1.04714 D22 -3.09182 -0.00277 -0.02966 -0.03823 -0.06632 3.12504 D23 -1.10208 0.00073 0.02052 0.00046 0.02212 -1.07995 D24 -3.12153 0.00172 0.00676 0.00586 0.01546 -3.10607 D25 1.09387 -0.00118 -0.00423 -0.02771 -0.02776 1.06611 D26 3.13006 -0.00010 0.00791 -0.00912 -0.00315 3.12690 D27 1.11061 0.00089 -0.00584 -0.00372 -0.00982 1.10079 D28 -0.95718 -0.00202 -0.01683 -0.03729 -0.05303 -1.01022 D29 -0.05280 0.00069 0.01988 0.00801 0.02827 -0.02453 D30 2.08717 -0.00021 -0.00809 -0.00133 -0.00964 2.07754 D31 -2.15058 0.00039 0.01721 -0.00469 0.01265 -2.13792 D32 -2.17635 0.00032 0.01087 0.01050 0.02209 -2.15425 D33 -0.03637 -0.00058 -0.01711 0.00116 -0.01581 -0.05218 D34 2.00906 0.00002 0.00820 -0.00220 0.00648 2.01554 D35 2.06733 -0.00031 -0.01259 0.01202 -0.00045 2.06688 D36 -2.07588 -0.00121 -0.04057 0.00268 -0.03836 -2.11424 D37 -0.03045 -0.00061 -0.01527 -0.00068 -0.01606 -0.04651 D38 0.88632 0.00301 0.03130 0.02448 0.05508 0.94140 D39 -3.05792 -0.00130 -0.02328 -0.03085 -0.05355 -3.11147 D40 -1.07841 0.00049 -0.00160 0.00426 0.00226 -1.07615 D41 -1.25435 0.00281 0.02789 0.04203 0.06926 -1.18508 D42 1.08460 -0.00150 -0.02669 -0.01331 -0.03937 1.04523 D43 3.06410 0.00028 -0.00501 0.02180 0.01645 3.08055 D44 3.00993 0.00216 0.03510 0.02201 0.05651 3.06644 D45 -0.93431 -0.00215 -0.01948 -0.03332 -0.05212 -0.98643 D46 1.04519 -0.00036 0.00220 0.00179 0.00370 1.04889 D47 -0.91855 -0.00356 -0.02461 -0.03034 -0.05339 -0.97194 D48 2.49126 -0.00548 -0.06562 -0.08736 -0.15067 2.34059 D49 3.04926 0.00120 0.02662 0.02631 0.05200 3.10125 D50 0.17589 -0.00073 -0.01439 -0.03071 -0.04529 0.13060 D51 1.01608 0.00087 0.00679 0.00764 0.01423 1.03031 D52 -1.85729 -0.00106 -0.03422 -0.04938 -0.08306 -1.94035 D53 1.11002 -0.00041 -0.00223 -0.00950 -0.01174 1.09827 D54 3.13868 -0.00135 -0.01033 -0.01000 -0.02035 3.11833 D55 -1.09882 0.00164 0.00797 0.02598 0.03379 -1.06503 D56 -0.95804 -0.00040 0.00038 -0.00598 -0.00571 -0.96375 D57 1.07063 -0.00134 -0.00772 -0.00647 -0.01432 1.05631 D58 3.11631 0.00165 0.01058 0.02950 0.03982 -3.12705 D59 -3.10526 -0.00008 0.00388 -0.00158 0.00249 -3.10277 D60 -1.07660 -0.00102 -0.00422 -0.00208 -0.00611 -1.08271 D61 0.96909 0.00197 0.01407 0.03389 0.04803 1.01712 D62 -0.01383 -0.00012 -0.00903 0.00768 -0.00156 -0.01540 D63 -2.08313 0.00007 0.01357 -0.00740 0.00601 -2.07712 D64 2.01291 0.00445 0.08079 0.02564 0.10136 2.11426 D65 2.04340 0.00077 -0.00575 0.02423 0.01735 2.06075 D66 -0.02589 0.00096 0.01686 0.00916 0.02492 -0.00097 D67 -2.21304 0.00534 0.08408 0.04219 0.12027 -2.09277 D68 -1.98411 -0.00607 -0.11615 -0.04210 -0.14925 -2.13336 D69 2.22978 -0.00588 -0.09354 -0.05717 -0.14168 2.08811 D70 0.04263 -0.00150 -0.02633 -0.02414 -0.04633 -0.00370 D71 2.20800 -0.00008 0.00014 0.00678 0.00634 2.21434 D72 0.17568 -0.00118 -0.01826 -0.00207 -0.01896 0.15672 D73 -2.15107 0.00756 0.10391 0.08713 0.19099 -1.96009 D74 -2.21422 0.00119 -0.00118 -0.00731 -0.00783 -2.22205 D75 -0.13447 -0.00027 -0.00954 -0.01194 -0.02079 -0.15526 D76 2.13326 -0.00671 -0.09306 -0.07366 -0.16590 1.96736 D77 -2.34989 0.00070 0.00966 0.00275 0.01226 -2.33762 D78 1.83037 0.00067 0.01931 -0.00550 0.01332 1.84369 D79 -0.26603 0.00113 0.01236 -0.00312 0.00854 -0.25750 D80 2.32420 0.00029 -0.00210 0.01119 0.00884 2.33303 D81 -1.84526 -0.00030 -0.00382 0.00671 0.00287 -1.84239 D82 0.24922 -0.00058 0.00001 0.00786 0.00791 0.25714 Item Value Threshold Converged? Maximum Force 0.024530 0.000450 NO RMS Force 0.003731 0.000300 NO Maximum Displacement 0.240486 0.001800 NO RMS Displacement 0.056250 0.001200 NO Predicted change in Energy=-1.648734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787119 0.601765 1.377695 2 6 0 -0.797276 1.242787 0.043895 3 6 0 -1.932087 0.693777 -0.823804 4 6 0 -1.869480 -0.862549 -0.834204 5 6 0 -0.673686 -1.329548 -0.002459 6 6 0 -0.719388 -0.747477 1.356294 7 1 0 -0.663812 1.189200 2.283927 8 1 0 -0.821458 2.333674 0.076554 9 1 0 -2.899519 1.044214 -0.451907 10 1 0 -2.782142 -1.298612 -0.419534 11 1 0 -0.578762 -2.417911 -0.010991 12 1 0 -0.542140 -1.353639 2.240373 13 1 0 -1.777326 -1.242234 -1.860430 14 1 0 -1.824249 1.100097 -1.838086 15 6 0 0.551957 0.781269 -0.688471 16 6 0 0.601731 -0.733907 -0.718606 17 6 0 2.501894 0.072057 0.280856 18 1 0 2.811516 0.066610 1.332988 19 1 0 3.393579 0.117242 -0.368386 20 8 0 1.675224 1.190776 0.045776 21 8 0 1.754353 -1.090994 0.001497 22 1 0 0.589315 1.216965 -1.696235 23 1 0 0.662480 -1.131817 -1.738133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479878 0.000000 3 C 2.483146 1.530395 0.000000 4 C 2.864999 2.520539 1.557619 0.000000 5 C 2.376481 2.575720 2.520323 1.529645 0.000000 6 C 1.351110 2.385290 2.881089 2.476739 1.478886 7 H 1.086987 2.244644 3.392927 3.922506 3.401728 8 H 2.166485 1.091644 2.175639 3.484778 3.667053 9 H 2.829389 2.169026 1.094092 2.200653 3.284978 10 H 3.289617 3.257786 2.203552 1.093185 2.149534 11 H 3.330210 3.667624 3.489234 2.182380 1.092527 12 H 2.151239 3.410431 3.938659 3.384675 2.246815 13 H 3.855683 3.280591 2.201518 1.098085 2.162799 14 H 3.415439 2.148693 1.097950 2.204949 3.255226 15 C 2.468682 1.603056 2.489266 2.930313 2.535422 16 C 2.847350 2.538887 2.910255 2.477256 1.579349 17 C 3.507314 3.508744 4.611615 4.607142 3.482682 18 H 3.638484 4.008557 5.248510 5.241353 3.984885 19 H 4.556511 4.358909 5.376106 5.373711 4.332407 20 O 2.860783 2.473048 3.743778 4.189921 3.445539 21 O 3.349393 3.458199 4.178082 3.725957 2.439733 22 H 3.423754 2.225164 2.718884 3.333639 3.308894 23 H 3.849029 3.308361 3.301601 2.701928 2.199318 6 7 8 9 10 6 C 0.000000 7 H 2.148094 0.000000 8 H 3.337910 2.491419 0.000000 9 H 3.351525 3.536127 2.502063 0.000000 10 H 2.777097 4.240900 4.157390 2.345988 0.000000 11 H 2.163237 4.276112 4.758584 4.191256 2.504919 12 H 1.086482 2.546121 4.284438 4.307586 3.477893 13 H 3.422182 4.932289 4.177644 2.910514 1.757559 14 H 3.852052 4.283170 2.488604 1.755227 2.946804 15 C 2.852095 3.237229 2.209411 3.469552 3.938838 16 C 2.459827 3.783535 3.473874 3.935936 3.443680 17 C 3.493546 3.909219 4.025086 5.536903 5.503664 18 H 3.623612 3.773910 4.462813 6.062794 6.018652 19 H 4.542990 4.964501 4.782998 6.361551 6.336149 20 O 3.347902 3.237346 2.746013 4.604068 5.126566 21 O 2.841281 4.031909 4.285882 5.140351 4.560719 22 H 3.858713 4.172863 2.525886 3.708121 4.396000 23 H 3.410682 4.829403 4.183872 4.367759 3.692146 11 12 13 14 15 11 H 0.000000 12 H 2.490513 0.000000 13 H 2.497838 4.284235 0.000000 14 H 4.155224 4.929345 2.342907 0.000000 15 C 3.460094 3.785895 3.300546 2.658875 0.000000 16 C 2.174891 3.232346 2.687391 3.240707 1.516292 17 C 3.971845 3.890817 4.962276 4.925676 2.290159 18 H 4.412834 3.753327 5.741816 5.710877 3.114906 19 H 4.725909 4.945604 5.550912 5.509241 2.935677 20 O 4.255149 4.025793 4.633924 3.975357 1.403048 21 O 2.684081 3.217986 3.995297 4.581630 2.329630 22 H 4.173340 4.835812 3.416959 2.420552 1.098551 23 H 2.485505 4.162790 2.445363 3.342940 2.184926 16 17 18 19 20 16 C 0.000000 17 C 2.293277 0.000000 18 H 3.119777 1.096757 0.000000 19 H 2.939646 1.103929 1.798897 0.000000 20 O 2.332610 1.410736 2.052272 2.068029 0.000000 21 O 1.405203 1.410513 2.056820 2.069712 2.283570 22 H 2.182158 2.979540 3.929081 3.291879 2.052921 23 H 1.096110 2.984807 3.935271 3.300796 3.098777 21 22 23 21 O 0.000000 22 H 3.092940 0.000000 23 H 2.054304 2.350294 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 -0.668838 0.667042 1.470683 2 6 0 -0.790549 1.290876 0.134249 3 6 0 -2.027148 0.775004 -0.605216 4 6 0 -2.023677 -0.782584 -0.596009 5 6 0 -0.767779 -1.284695 0.118426 6 6 0 -0.653710 -0.683972 1.464986 7 1 0 -0.432483 1.260820 2.349946 8 1 0 -0.770820 2.382212 0.151044 9 1 0 -2.938170 1.167225 -0.143438 10 1 0 -2.905074 -1.177779 -0.084137 11 1 0 -0.714636 -2.375929 0.118449 12 1 0 -0.410242 -1.285169 2.336611 13 1 0 -2.050307 -1.178629 -1.619841 14 1 0 -2.007826 1.163862 -1.631817 15 6 0 0.459330 0.768328 -0.722800 16 6 0 0.449567 -0.747901 -0.732613 17 6 0 2.469938 -0.003127 0.056394 18 1 0 2.884339 -0.007064 1.071841 19 1 0 3.292176 -0.000676 -0.680204 20 8 0 1.665734 1.143552 -0.112602 21 8 0 1.655289 -1.139951 -0.126705 22 1 0 0.410336 1.189341 -1.736291 23 1 0 0.391718 -1.160858 -1.746308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0895743 1.1632168 1.0523910 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.4670000677 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= 225 RedAO= T EigKep= 7.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001001 0.001968 -0.004124 Ang= 0.54 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=329172976. 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) = -500.597277372 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0088 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 0.004945842 -0.014626408 0.014331013 2 6 0.018119587 0.003872139 -0.016551585 3 6 -0.007323159 -0.003120799 -0.005524766 4 6 -0.008839559 0.001672390 -0.004994114 5 6 0.014592946 -0.005684570 -0.016536138 6 6 0.002797471 0.016688286 0.012880910 7 1 -0.004046798 -0.000811346 0.000078629 8 1 0.000298133 0.001010845 0.001397191 9 1 0.000395104 -0.000260713 0.000764580 10 1 -0.001309164 0.001056273 -0.000454420 11 1 -0.001593429 -0.000969038 0.001271041 12 1 -0.003804629 0.000558192 0.000154280 13 1 -0.000331860 0.000405820 0.000704541 14 1 -0.001166313 -0.001378405 -0.000131440 15 6 -0.020781964 0.016552059 0.001485416 16 6 -0.012849386 -0.015601265 0.002231654 17 6 0.002759270 0.000166749 -0.002049533 18 1 0.000166318 -0.000497728 0.000107297 19 1 0.000023655 -0.000110788 -0.000080536 20 8 0.008619732 0.003045445 0.007126834 21 8 0.011617493 -0.002282596 0.006882012 22 1 -0.001661646 0.000697650 -0.000655226 23 1 -0.000627644 -0.000382190 -0.002437640 ------------------------------------------------------------------- Cartesian Forces: Max 0.020781964 RMS 0.007367602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015510459 RMS 0.003270235 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.69D-02 DEPred=-1.65D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-01 DXNew= 1.4270D+00 2.2099D+00 Trust test= 1.03D+00 RLast= 7.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.01149 0.01537 0.02009 0.02138 Eigenvalues --- 0.02205 0.02709 0.03067 0.03458 0.03977 Eigenvalues --- 0.04158 0.04679 0.04797 0.05092 0.05220 Eigenvalues --- 0.05282 0.05489 0.05727 0.06910 0.07165 Eigenvalues --- 0.07300 0.07833 0.07886 0.07999 0.08503 Eigenvalues --- 0.09023 0.09381 0.09986 0.10399 0.10966 Eigenvalues --- 0.11863 0.12120 0.12209 0.15323 0.15851 Eigenvalues --- 0.17027 0.19179 0.21086 0.22113 0.24823 Eigenvalues --- 0.25014 0.28219 0.30199 0.33186 0.33509 Eigenvalues --- 0.33823 0.33837 0.33868 0.33943 0.34403 Eigenvalues --- 0.34935 0.34944 0.35153 0.35185 0.35799 Eigenvalues --- 0.35871 0.39526 0.39971 0.41245 0.42470 Eigenvalues --- 0.43463 0.45815 0.58643 RFO step: Lambda=-5.29259715D-03 EMin= 5.75500301D-03 Quartic linear search produced a step of 0.14971. Iteration 1 RMS(Cart)= 0.02663794 RMS(Int)= 0.00093622 Iteration 2 RMS(Cart)= 0.00085749 RMS(Int)= 0.00046646 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00046646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79656 0.01447 0.00160 0.03101 0.03273 2.82930 R2 2.55323 -0.01026 -0.00146 -0.00692 -0.00800 2.54522 R3 2.05411 -0.00083 0.00038 -0.00143 -0.00104 2.05307 R4 2.89203 0.01072 -0.00243 0.02838 0.02581 2.91784 R5 2.06291 0.00105 0.00019 0.00280 0.00300 2.06590 R6 3.02934 -0.01249 -0.02877 -0.05172 -0.08077 2.94857 R7 2.94347 -0.00130 0.00199 0.00202 0.00394 2.94742 R8 2.06753 -0.00017 -0.00064 -0.00100 -0.00164 2.06589 R9 2.07482 -0.00050 0.00048 -0.00103 -0.00055 2.07428 R10 2.89061 0.01063 -0.00385 0.02851 0.02474 2.91535 R11 2.06582 0.00050 -0.00048 0.00057 0.00009 2.06591 R12 2.07508 -0.00082 0.00026 -0.00184 -0.00158 2.07350 R13 2.79469 0.01551 -0.00212 0.03250 0.03056 2.82525 R14 2.06458 0.00082 0.00077 0.00258 0.00335 2.06793 R15 2.98454 -0.00580 -0.03047 -0.02358 -0.05398 2.93056 R16 2.05315 -0.00081 -0.00005 -0.00098 -0.00102 2.05213 R17 2.86538 0.01396 0.00207 0.04179 0.04376 2.90913 R18 2.65138 0.01201 -0.00259 0.02237 0.01985 2.67123 R19 2.07596 0.00082 0.00215 0.00223 0.00438 2.08034 R20 2.65545 0.01317 -0.00503 0.02395 0.01895 2.67440 R21 2.07135 0.00237 0.00052 0.00536 0.00589 2.07723 R22 2.07257 0.00016 0.00031 0.00036 0.00067 2.07324 R23 2.08612 0.00006 0.00035 0.00003 0.00037 2.08649 R24 2.66591 0.00322 -0.00170 0.00239 0.00055 2.66646 R25 2.66548 0.00194 -0.00009 0.00213 0.00187 2.66735 A1 2.00273 -0.00024 -0.00171 -0.00161 -0.00371 1.99902 A2 2.11543 0.00101 -0.00009 0.00563 0.00440 2.11983 A3 2.14981 -0.00050 0.00373 0.00636 0.00897 2.15878 A4 1.93983 -0.00137 -0.01064 -0.01678 -0.02831 1.91151 A5 1.98892 -0.00052 -0.00612 -0.00980 -0.01755 1.97137 A6 1.85592 0.00145 0.00431 0.00999 0.01480 1.87072 A7 1.93802 0.00042 -0.00555 0.00017 -0.00741 1.93061 A8 1.83568 0.00062 0.00965 0.00685 0.01678 1.85246 A9 1.89654 -0.00044 0.01330 0.01238 0.02593 1.92247 A10 1.90967 0.00071 -0.00296 0.00334 -0.00003 1.90963 A11 1.92628 -0.00059 0.00202 -0.01027 -0.00810 1.91819 A12 1.89461 0.00092 -0.00199 0.00906 0.00716 1.90176 A13 1.93675 -0.00041 0.00057 -0.00047 0.00017 1.93692 A14 1.93869 -0.00087 0.00024 -0.00372 -0.00338 1.93531 A15 1.85701 0.00024 0.00230 0.00205 0.00431 1.86132 A16 1.91011 -0.00097 -0.00142 -0.00138 -0.00297 1.90714 A17 1.94172 -0.00075 0.00138 -0.00399 -0.00262 1.93910 A18 1.93381 0.00026 -0.00061 0.00077 0.00020 1.93402 A19 1.90140 0.00111 -0.00448 0.00389 -0.00058 1.90082 A20 1.91452 0.00062 0.00293 0.00079 0.00381 1.91833 A21 1.86151 -0.00021 0.00229 0.00007 0.00235 1.86387 A22 1.93399 -0.00150 -0.00634 -0.01845 -0.02552 1.90847 A23 1.94745 -0.00050 -0.00352 -0.00683 -0.01155 1.93590 A24 1.84378 0.00113 0.00875 0.00905 0.01798 1.86176 A25 1.98444 0.00010 -0.00534 -0.00687 -0.01315 1.97129 A26 1.86829 -0.00014 0.00506 0.00326 0.00884 1.87713 A27 1.87759 0.00112 0.00427 0.02322 0.02756 1.90515 A28 1.99231 0.00141 -0.00246 0.00436 0.00145 1.99377 A29 2.15607 -0.00152 0.00494 0.00230 0.00602 2.16209 A30 2.12114 0.00037 0.00039 0.00239 0.00149 2.12263 A31 1.90117 0.00095 0.00314 0.00673 0.00960 1.91077 A32 1.92913 0.00268 0.00170 0.01016 0.01185 1.94098 A33 1.91085 -0.00205 0.02536 -0.00656 0.01973 1.93058 A34 1.85019 -0.00290 -0.00144 -0.00833 -0.00991 1.84028 A35 1.95732 0.00098 -0.02011 -0.00144 -0.02257 1.93475 A36 1.91462 0.00043 -0.00755 -0.00016 -0.00987 1.90475 A37 1.91914 -0.00192 -0.00142 -0.00330 -0.00472 1.91443 A38 1.91155 0.00440 -0.00019 0.02292 0.02267 1.93422 A39 1.90669 -0.00091 0.02104 0.00086 0.02190 1.92859 A40 1.84489 -0.00220 -0.00030 -0.00626 -0.00660 1.83829 A41 1.96390 0.00101 -0.01598 -0.01018 -0.02631 1.93759 A42 1.91659 -0.00023 -0.00296 -0.00318 -0.00758 1.90900 A43 1.91385 0.00001 -0.00124 -0.00134 -0.00258 1.91126 A44 1.90628 -0.00056 0.00110 -0.00392 -0.00281 1.90347 A45 1.91295 -0.00151 -0.00003 -0.00811 -0.00818 1.90477 A46 1.92076 -0.00008 0.00111 0.00209 0.00332 1.92408 A47 1.92341 -0.00018 0.00104 0.00263 0.00385 1.92726 A48 1.88632 0.00233 -0.00198 0.00866 0.00633 1.89266 A49 1.90169 0.00157 0.00211 -0.00045 0.00167 1.90335 A50 1.90358 0.00096 0.00166 -0.00184 -0.00021 1.90337 D1 0.96680 0.00074 0.01724 0.01026 0.02708 0.99388 D2 -3.11072 -0.00025 -0.00756 -0.01147 -0.01841 -3.12914 D3 -1.02192 -0.00011 0.00835 0.00492 0.01340 -1.00853 D4 -2.35568 0.00225 0.02738 0.07197 0.09883 -2.25685 D5 -0.15002 0.00126 0.00258 0.05024 0.05334 -0.09669 D6 1.93878 0.00140 0.01849 0.06663 0.08514 2.02392 D7 -0.00417 -0.00017 -0.00518 0.00131 -0.00382 -0.00798 D8 2.96260 0.00155 0.00891 0.05893 0.06826 3.03086 D9 -2.96086 -0.00189 -0.01493 -0.06166 -0.07681 -3.03767 D10 0.00590 -0.00017 -0.00083 -0.00403 -0.00474 0.00117 D11 -0.89975 -0.00060 -0.01516 -0.01038 -0.02499 -0.92474 D12 1.23624 -0.00103 -0.01507 -0.01545 -0.03005 1.20619 D13 -3.01802 -0.00054 -0.01231 -0.01346 -0.02527 -3.04329 D14 -3.13322 0.00084 0.00906 0.01579 0.02457 -3.10865 D15 -0.99723 0.00041 0.00914 0.01072 0.01951 -0.97772 D16 1.03169 0.00090 0.01190 0.01271 0.02429 1.05598 D17 1.10162 0.00079 -0.00932 -0.00288 -0.01226 1.08936 D18 -3.04558 0.00036 -0.00923 -0.00796 -0.01732 -3.06289 D19 -1.01666 0.00085 -0.00647 -0.00597 -0.01254 -1.02919 D20 0.97898 -0.00078 -0.00246 -0.00866 -0.01119 0.96779 D21 -1.04714 0.00065 -0.00346 -0.00827 -0.01167 -1.05881 D22 3.12504 -0.00027 -0.00993 -0.01029 -0.02021 3.10483 D23 -1.07995 -0.00018 0.00331 0.00259 0.00613 -1.07383 D24 -3.10607 0.00125 0.00231 0.00298 0.00565 -3.10042 D25 1.06611 0.00033 -0.00416 0.00096 -0.00289 1.06322 D26 3.12690 -0.00079 -0.00047 -0.00742 -0.00804 3.11886 D27 1.10079 0.00064 -0.00147 -0.00704 -0.00852 1.09227 D28 -1.01022 -0.00027 -0.00794 -0.00906 -0.01706 -1.02728 D29 -0.02453 -0.00024 0.00423 -0.00141 0.00286 -0.02167 D30 2.07754 0.00003 -0.00144 -0.00001 -0.00146 2.07608 D31 -2.13792 -0.00054 0.00189 -0.00199 -0.00007 -2.13799 D32 -2.15425 0.00029 0.00331 0.00954 0.01292 -2.14133 D33 -0.05218 0.00056 -0.00237 0.01095 0.00861 -0.04358 D34 2.01554 -0.00001 0.00097 0.00897 0.00999 2.02554 D35 2.06688 0.00082 -0.00007 0.00967 0.00960 2.07648 D36 -2.11424 0.00109 -0.00574 0.01107 0.00529 -2.10895 D37 -0.04651 0.00052 -0.00240 0.00909 0.00668 -0.03984 D38 0.94140 0.00017 0.00825 0.01039 0.01843 0.95983 D39 -3.11147 -0.00129 -0.00802 -0.01882 -0.02656 -3.13802 D40 -1.07615 0.00045 0.00034 0.01061 0.01094 -1.06521 D41 -1.18508 0.00099 0.01037 0.01371 0.02384 -1.16125 D42 1.04523 -0.00046 -0.00589 -0.01550 -0.02114 1.02409 D43 3.08055 0.00128 0.00246 0.01392 0.01635 3.09690 D44 3.06644 0.00026 0.00846 0.01097 0.01920 3.08564 D45 -0.98643 -0.00119 -0.00780 -0.01824 -0.02578 -1.01221 D46 1.04889 0.00055 0.00055 0.01118 0.01171 1.06060 D47 -0.97194 -0.00103 -0.00799 -0.01360 -0.02132 -0.99326 D48 2.34059 -0.00250 -0.02256 -0.06993 -0.09209 2.24850 D49 3.10125 0.00081 0.00778 0.01644 0.02398 3.12524 D50 0.13060 -0.00066 -0.00678 -0.03989 -0.04678 0.08382 D51 1.03031 -0.00055 0.00213 -0.01049 -0.00834 1.02197 D52 -1.94035 -0.00202 -0.01243 -0.06682 -0.07911 -2.01946 D53 1.09827 -0.00039 -0.00176 -0.01021 -0.01205 1.08622 D54 3.11833 -0.00161 -0.00305 -0.00648 -0.00970 3.10864 D55 -1.06503 0.00024 0.00506 0.00418 0.00950 -1.05553 D56 -0.96375 0.00085 -0.00086 0.00496 0.00407 -0.95968 D57 1.05631 -0.00037 -0.00214 0.00868 0.00643 1.06274 D58 -3.12705 0.00148 0.00596 0.01935 0.02563 -3.10143 D59 -3.10277 0.00018 0.00037 -0.00186 -0.00143 -3.10420 D60 -1.08271 -0.00105 -0.00091 0.00187 0.00092 -1.08178 D61 1.01712 0.00080 0.00719 0.01253 0.02012 1.03724 D62 -0.01540 0.00079 -0.00023 0.00551 0.00529 -0.01011 D63 -2.07712 -0.00218 0.00090 -0.01635 -0.01534 -2.09246 D64 2.11426 -0.00106 0.01517 -0.00275 0.01203 2.12629 D65 2.06075 0.00285 0.00260 0.01636 0.01871 2.07946 D66 -0.00097 -0.00012 0.00373 -0.00550 -0.00192 -0.00289 D67 -2.09277 0.00100 0.01801 0.00810 0.02545 -2.06733 D68 -2.13336 0.00209 -0.02234 0.01009 -0.01130 -2.14466 D69 2.08811 -0.00088 -0.02121 -0.01177 -0.03193 2.05618 D70 -0.00370 0.00024 -0.00694 0.00183 -0.00456 -0.00826 D71 2.21434 0.00129 0.00095 0.02900 0.02967 2.24400 D72 0.15672 0.00042 -0.00284 0.02048 0.01780 0.17452 D73 -1.96009 0.00073 0.02859 0.02724 0.05548 -1.90461 D74 -2.22205 0.00098 -0.00117 -0.01581 -0.01681 -2.23886 D75 -0.15526 -0.00026 -0.00311 -0.01145 -0.01447 -0.16972 D76 1.96736 -0.00049 -0.02484 -0.02913 -0.05354 1.91382 D77 -2.33762 -0.00051 0.00184 -0.02387 -0.02208 -2.35971 D78 1.84369 -0.00012 0.00199 -0.02105 -0.01919 1.82450 D79 -0.25750 -0.00129 0.00128 -0.03081 -0.02984 -0.28734 D80 2.33303 0.00091 0.00132 0.02258 0.02386 2.35689 D81 -1.84239 -0.00016 0.00043 0.01739 0.01786 -1.82452 D82 0.25714 0.00108 0.00118 0.02683 0.02821 0.28535 Item Value Threshold Converged? Maximum Force 0.015510 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.175705 0.001800 NO RMS Displacement 0.026665 0.001200 NO Predicted change in Energy=-3.429272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.792203 0.599463 1.382443 2 6 0 -0.767897 1.245469 0.032002 3 6 0 -1.928486 0.694506 -0.824490 4 6 0 -1.870077 -0.864066 -0.835653 5 6 0 -0.652988 -1.333886 -0.012242 6 6 0 -0.726629 -0.745632 1.360248 7 1 0 -0.756791 1.189571 2.293958 8 1 0 -0.809795 2.336811 0.080677 9 1 0 -2.884041 1.047510 -0.427703 10 1 0 -2.777416 -1.295043 -0.404197 11 1 0 -0.584067 -2.425993 -0.005205 12 1 0 -0.633626 -1.361918 2.249522 13 1 0 -1.795858 -1.244051 -1.862324 14 1 0 -1.842829 1.096600 -1.842253 15 6 0 0.546665 0.789001 -0.673793 16 6 0 0.605257 -0.749019 -0.704834 17 6 0 2.525459 0.077762 0.258916 18 1 0 2.867274 0.070310 1.301394 19 1 0 3.398552 0.128917 -0.415016 20 8 0 1.686769 1.194367 0.056943 21 8 0 1.778009 -1.093152 0.008682 22 1 0 0.604225 1.203985 -1.691823 23 1 0 0.684097 -1.119767 -1.736642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497199 0.000000 3 C 2.484094 1.544054 0.000000 4 C 2.867695 2.533331 1.559706 0.000000 5 C 2.387962 2.582293 2.530023 1.542738 0.000000 6 C 1.346875 2.393830 2.879503 2.478605 1.495057 7 H 1.086435 2.262673 3.367888 3.905290 3.420113 8 H 2.171009 1.093229 2.183566 3.494205 3.675219 9 H 2.802349 2.174530 1.093224 2.201970 3.289567 10 H 3.274493 3.268431 2.203551 1.093234 2.160632 11 H 3.335007 3.676250 3.495169 2.187025 1.094302 12 H 2.150346 3.425477 3.918557 3.360799 2.262021 13 H 3.864502 3.292853 2.202883 1.097247 2.176471 14 H 3.427772 2.165749 1.097661 2.204132 3.266791 15 C 2.461016 1.560316 2.481534 2.932485 2.526552 16 C 2.850968 2.531099 2.918549 2.481456 1.550785 17 C 3.541379 3.501603 4.625123 4.626646 3.488381 18 H 3.698424 4.025770 5.282832 5.280390 4.011191 19 H 4.584179 4.336567 5.372606 5.377862 4.326315 20 O 2.873353 2.455324 3.754577 4.205357 3.445477 21 O 3.370186 3.457069 4.198571 3.751521 2.442977 22 H 3.430243 2.203636 2.725153 3.336470 3.292775 23 H 3.855373 3.291008 3.308957 2.720472 2.192532 6 7 8 9 10 6 C 0.000000 7 H 2.148891 0.000000 8 H 3.338513 2.493508 0.000000 9 H 3.326643 3.457284 2.494643 0.000000 10 H 2.760588 4.187633 4.158966 2.345097 0.000000 11 H 2.169885 4.288157 4.768923 4.187316 2.499805 12 H 1.085940 2.554847 4.291331 4.247028 3.412116 13 H 3.431712 4.927155 4.191675 2.914366 1.758463 14 H 3.859499 4.277424 2.510565 1.757124 2.943029 15 C 2.848455 3.266037 2.192014 3.449222 3.932612 16 C 2.457335 3.821787 3.484500 3.934402 3.439622 17 C 3.530862 4.018791 4.032244 5.538461 5.517681 18 H 3.685833 3.920686 4.488653 6.084597 6.052748 19 H 4.575316 5.072514 4.778147 6.349406 6.338010 20 O 3.359566 3.312890 2.745646 4.598777 5.132130 21 O 2.867178 4.105913 4.297273 5.148551 4.578550 22 H 3.858408 4.211772 2.534660 3.713554 4.397570 23 H 3.423573 4.863634 4.181183 4.375160 3.713247 11 12 13 14 15 11 H 0.000000 12 H 2.493693 0.000000 13 H 2.512830 4.274571 0.000000 14 H 4.167480 4.924338 2.341208 0.000000 15 C 3.473003 3.816453 3.321644 2.677610 0.000000 16 C 2.171685 3.261702 2.711123 3.270039 1.539448 17 C 4.000962 4.001876 4.992057 4.953270 2.300311 18 H 4.455388 3.899555 5.786316 5.755072 3.130991 19 H 4.749396 5.057748 5.564319 5.517743 2.938696 20 O 4.274057 4.089771 4.664564 4.009309 1.413554 21 O 2.712205 3.302965 4.036825 4.618597 2.350421 22 H 4.175339 4.863161 3.432542 2.454023 1.100868 23 H 2.512437 4.205298 2.486246 3.362855 2.189047 16 17 18 19 20 16 C 0.000000 17 C 2.302077 0.000000 18 H 3.132567 1.097111 0.000000 19 H 2.942323 1.104125 1.797708 0.000000 20 O 2.350898 1.411028 2.050793 2.070780 0.000000 21 O 1.415232 1.411502 2.052133 2.073436 2.289846 22 H 2.188235 2.960558 3.919944 3.254885 2.056740 23 H 1.099225 2.967649 3.925838 3.267135 3.094756 21 22 23 21 O 0.000000 22 H 3.089713 0.000000 23 H 2.059977 2.325556 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 -0.689194 0.670902 1.469009 2 6 0 -0.768720 1.293851 0.109886 3 6 0 -2.025708 0.776112 -0.622254 4 6 0 -2.028273 -0.783530 -0.608290 5 6 0 -0.757265 -1.288413 0.105624 6 6 0 -0.677516 -0.675921 1.467127 7 1 0 -0.544728 1.273555 2.361354 8 1 0 -0.764032 2.386631 0.140871 9 1 0 -2.925003 1.173260 -0.144049 10 1 0 -2.906290 -1.171012 -0.084742 11 1 0 -0.729803 -2.382150 0.127556 12 1 0 -0.524013 -1.281201 2.355575 13 1 0 -2.066600 -1.182464 -1.629727 14 1 0 -2.021901 1.158219 -1.651253 15 6 0 0.454352 0.774081 -0.707744 16 6 0 0.450865 -0.765350 -0.713986 17 6 0 2.484214 -0.000673 0.047800 18 1 0 2.923070 -0.005179 1.053304 19 1 0 3.290584 0.004847 -0.706408 20 8 0 1.673438 1.145175 -0.095982 21 8 0 1.672126 -1.144640 -0.107736 22 1 0 0.430677 1.170184 -1.734610 23 1 0 0.417000 -1.155323 -1.741153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0836005 1.1559325 1.0442957 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8737847423 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= 225 RedAO= T EigKep= 7.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001618 0.003470 0.000325 Ang= 0.44 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=329172976. 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) = -500.601479596 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0090 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 0.003043368 -0.010426753 0.007397749 2 6 0.004381016 0.002748424 -0.005337294 3 6 -0.002961421 -0.002962217 -0.003732955 4 6 -0.003851538 0.002841216 -0.002716816 5 6 0.004222668 -0.006465742 -0.006076828 6 6 0.001322133 0.011872783 0.007139974 7 1 -0.002206156 -0.000606440 -0.000265961 8 1 0.001156677 0.000163136 0.000245314 9 1 0.000199755 -0.000001387 0.000588934 10 1 -0.000535982 0.000589808 -0.000287613 11 1 -0.000349378 0.000230175 0.000607959 12 1 -0.002298259 0.000389498 -0.000030867 13 1 0.000088567 0.000232151 0.000353479 14 1 -0.000680733 -0.000838113 0.000081919 15 6 -0.005236457 0.005857034 -0.003666012 16 6 -0.002469739 -0.003645335 -0.002854040 17 6 0.001495435 0.000052093 -0.000749538 18 1 0.000367846 -0.000116718 -0.000166029 19 1 -0.000441351 -0.000244945 -0.000662902 20 8 0.003913558 0.001270676 0.005238402 21 8 0.004706486 -0.000732303 0.004411693 22 1 -0.002384495 0.000969489 0.000695254 23 1 -0.001482000 -0.001176531 -0.000213821 ------------------------------------------------------------------- Cartesian Forces: Max 0.011872783 RMS 0.003402393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008482053 RMS 0.001644687 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.20D-03 DEPred=-3.43D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 2.4000D+00 9.3972D-01 Trust test= 1.23D+00 RLast= 3.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.01164 0.01412 0.01967 0.02124 Eigenvalues --- 0.02213 0.02692 0.03044 0.03433 0.03984 Eigenvalues --- 0.04630 0.04732 0.04784 0.05136 0.05192 Eigenvalues --- 0.05316 0.05402 0.05924 0.06916 0.07104 Eigenvalues --- 0.07445 0.07841 0.07867 0.07980 0.08585 Eigenvalues --- 0.08907 0.09304 0.09973 0.10371 0.10905 Eigenvalues --- 0.11903 0.12173 0.12277 0.15723 0.15982 Eigenvalues --- 0.17078 0.19046 0.21460 0.22034 0.24025 Eigenvalues --- 0.25007 0.28208 0.28777 0.30580 0.33186 Eigenvalues --- 0.33822 0.33829 0.33865 0.33870 0.34404 Eigenvalues --- 0.34936 0.34958 0.35150 0.35161 0.35817 Eigenvalues --- 0.35866 0.39489 0.39578 0.39979 0.41177 Eigenvalues --- 0.43489 0.45819 0.49141 RFO step: Lambda=-1.35257728D-03 EMin= 5.75017843D-03 Quartic linear search produced a step of 0.54067. Iteration 1 RMS(Cart)= 0.03232101 RMS(Int)= 0.00083060 Iteration 2 RMS(Cart)= 0.00085353 RMS(Int)= 0.00029117 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82930 0.00760 0.01770 0.00945 0.02731 2.85660 R2 2.54522 -0.00787 -0.00433 -0.01567 -0.01966 2.52557 R3 2.05307 -0.00063 -0.00056 -0.00156 -0.00213 2.05094 R4 2.91784 0.00505 0.01396 0.00827 0.02214 2.93998 R5 2.06590 0.00013 0.00162 -0.00092 0.00070 2.06660 R6 2.94857 -0.00294 -0.04367 0.01610 -0.02767 2.92090 R7 2.94742 -0.00225 0.00213 -0.00884 -0.00683 2.94058 R8 2.06589 0.00004 -0.00089 0.00052 -0.00037 2.06552 R9 2.07428 -0.00043 -0.00030 -0.00136 -0.00166 2.07262 R10 2.91535 0.00503 0.01338 0.00977 0.02315 2.93850 R11 2.06591 0.00010 0.00005 -0.00030 -0.00025 2.06566 R12 2.07350 -0.00040 -0.00086 -0.00066 -0.00151 2.07198 R13 2.82525 0.00848 0.01652 0.01372 0.03036 2.85561 R14 2.06793 -0.00025 0.00181 -0.00239 -0.00057 2.06736 R15 2.93056 0.00033 -0.02918 0.02465 -0.00458 2.92598 R16 2.05213 -0.00044 -0.00055 -0.00056 -0.00111 2.05102 R17 2.90913 0.00539 0.02366 0.00815 0.03168 2.94081 R18 2.67123 0.00637 0.01073 0.00949 0.02024 2.69147 R19 2.08034 -0.00040 0.00237 -0.00347 -0.00111 2.07923 R20 2.67440 0.00612 0.01025 0.00806 0.01833 2.69273 R21 2.07723 0.00049 0.00318 -0.00136 0.00182 2.07906 R22 2.07324 -0.00004 0.00036 -0.00048 -0.00012 2.07312 R23 2.08649 0.00004 0.00020 -0.00007 0.00013 2.08663 R24 2.66646 0.00122 0.00030 0.00061 0.00084 2.66730 R25 2.66735 0.00055 0.00101 -0.00066 0.00029 2.66764 A1 1.99902 0.00028 -0.00201 0.00189 -0.00036 1.99865 A2 2.11983 0.00030 0.00238 0.00132 0.00215 2.12199 A3 2.15878 -0.00048 0.00485 -0.00039 0.00291 2.16169 A4 1.91151 -0.00056 -0.01531 0.00348 -0.01193 1.89959 A5 1.97137 -0.00014 -0.00949 0.00220 -0.00778 1.96359 A6 1.87072 0.00126 0.00800 0.00767 0.01583 1.88655 A7 1.93061 0.00052 -0.00400 0.00709 0.00256 1.93317 A8 1.85246 -0.00025 0.00907 -0.00941 -0.00028 1.85219 A9 1.92247 -0.00083 0.01402 -0.01182 0.00229 1.92476 A10 1.90963 0.00027 -0.00002 0.00108 0.00093 1.91057 A11 1.91819 -0.00036 -0.00438 -0.00631 -0.01065 1.90754 A12 1.90176 0.00053 0.00387 0.00447 0.00839 1.91016 A13 1.93692 -0.00034 0.00009 0.00014 0.00025 1.93717 A14 1.93531 -0.00023 -0.00183 -0.00078 -0.00261 1.93270 A15 1.86132 0.00013 0.00233 0.00138 0.00373 1.86505 A16 1.90714 -0.00013 -0.00160 0.00314 0.00150 1.90864 A17 1.93910 -0.00070 -0.00142 -0.00264 -0.00403 1.93506 A18 1.93402 0.00028 0.00011 0.00067 0.00078 1.93479 A19 1.90082 0.00042 -0.00031 0.00100 0.00069 1.90151 A20 1.91833 0.00013 0.00206 -0.00330 -0.00124 1.91709 A21 1.86387 0.00001 0.00127 0.00102 0.00229 1.86615 A22 1.90847 -0.00079 -0.01380 0.00062 -0.01327 1.89520 A23 1.93590 0.00012 -0.00625 0.00420 -0.00257 1.93333 A24 1.86176 -0.00032 0.00972 -0.01504 -0.00522 1.85654 A25 1.97129 0.00010 -0.00711 0.00088 -0.00681 1.96448 A26 1.87713 0.00045 0.00478 0.00530 0.01014 1.88727 A27 1.90515 0.00044 0.01490 0.00312 0.01807 1.92322 A28 1.99377 0.00078 0.00079 0.00385 0.00446 1.99822 A29 2.16209 -0.00085 0.00326 -0.00219 -0.00037 2.16172 A30 2.12263 0.00016 0.00080 0.00054 -0.00009 2.12254 A31 1.91077 -0.00009 0.00519 -0.00446 0.00065 1.91143 A32 1.94098 0.00126 0.00641 -0.00079 0.00578 1.94676 A33 1.93058 -0.00175 0.01067 -0.02546 -0.01464 1.91594 A34 1.84028 -0.00132 -0.00536 -0.00275 -0.00825 1.83203 A35 1.93475 0.00144 -0.01220 0.02175 0.00940 1.94416 A36 1.90475 0.00054 -0.00534 0.01335 0.00777 1.91252 A37 1.91443 -0.00100 -0.00255 -0.00029 -0.00285 1.91157 A38 1.93422 0.00181 0.01226 -0.00074 0.01163 1.94585 A39 1.92859 -0.00128 0.01184 -0.02160 -0.00981 1.91878 A40 1.83829 -0.00103 -0.00357 -0.00288 -0.00656 1.83173 A41 1.93759 0.00145 -0.01422 0.02003 0.00576 1.94335 A42 1.90900 0.00012 -0.00410 0.00676 0.00236 1.91136 A43 1.91126 0.00021 -0.00140 0.00382 0.00241 1.91368 A44 1.90347 -0.00034 -0.00152 0.00043 -0.00098 1.90249 A45 1.90477 -0.00060 -0.00442 0.00196 -0.00238 1.90240 A46 1.92408 0.00017 0.00180 -0.00066 0.00138 1.92546 A47 1.92726 -0.00022 0.00208 -0.00447 -0.00212 1.92514 A48 1.89266 0.00078 0.00342 -0.00106 0.00163 1.89429 A49 1.90335 0.00056 0.00090 -0.00456 -0.00434 1.89901 A50 1.90337 0.00067 -0.00011 -0.00321 -0.00397 1.89940 D1 0.99388 0.00000 0.01464 -0.00856 0.00598 0.99986 D2 -3.12914 0.00016 -0.00996 0.00480 -0.00486 -3.13400 D3 -1.00853 -0.00010 0.00724 -0.00335 0.00400 -1.00453 D4 -2.25685 0.00092 0.05344 0.01902 0.07225 -2.18460 D5 -0.09669 0.00109 0.02884 0.03239 0.06142 -0.03527 D6 2.02392 0.00083 0.04604 0.02424 0.07028 2.09420 D7 -0.00798 0.00004 -0.00206 0.00556 0.00351 -0.00448 D8 3.03086 0.00098 0.03690 0.02969 0.06663 3.09749 D9 -3.03767 -0.00097 -0.04153 -0.02285 -0.06442 -3.10210 D10 0.00117 -0.00003 -0.00256 0.00128 -0.00130 -0.00013 D11 -0.92474 0.00012 -0.01351 0.00289 -0.01060 -0.93533 D12 1.20619 -0.00036 -0.01625 -0.00029 -0.01648 1.18972 D13 -3.04329 -0.00010 -0.01366 0.00039 -0.01323 -3.05652 D14 -3.10865 0.00033 0.01328 -0.00735 0.00587 -3.10278 D15 -0.97772 -0.00015 0.01055 -0.01052 -0.00001 -0.97773 D16 1.05598 0.00011 0.01313 -0.00985 0.00324 1.05922 D17 1.08936 0.00119 -0.00663 0.00857 0.00189 1.09125 D18 -3.06289 0.00071 -0.00936 0.00539 -0.00399 -3.06689 D19 -1.02919 0.00097 -0.00678 0.00607 -0.00075 -1.02994 D20 0.96779 -0.00069 -0.00605 -0.00354 -0.00953 0.95826 D21 -1.05881 0.00024 -0.00631 0.00298 -0.00322 -1.06202 D22 3.10483 -0.00010 -0.01093 0.00401 -0.00692 3.09791 D23 -1.07383 -0.00053 0.00331 -0.00660 -0.00327 -1.07710 D24 -3.10042 0.00040 0.00305 -0.00009 0.00303 -3.09739 D25 1.06322 0.00006 -0.00156 0.00094 -0.00066 1.06255 D26 3.11886 -0.00056 -0.00435 -0.00313 -0.00742 3.11144 D27 1.09227 0.00037 -0.00461 0.00339 -0.00111 1.09116 D28 -1.02728 0.00004 -0.00922 0.00442 -0.00481 -1.03209 D29 -0.02167 -0.00010 0.00155 0.00385 0.00540 -0.01627 D30 2.07608 -0.00010 -0.00079 0.00547 0.00469 2.08077 D31 -2.13799 -0.00036 -0.00004 0.00548 0.00546 -2.13253 D32 -2.14133 0.00039 0.00699 0.01094 0.01793 -2.12340 D33 -0.04358 0.00039 0.00465 0.01256 0.01722 -0.02636 D34 2.02554 0.00013 0.00540 0.01257 0.01799 2.04352 D35 2.07648 0.00059 0.00519 0.00962 0.01479 2.09127 D36 -2.10895 0.00059 0.00286 0.01124 0.01408 -2.09487 D37 -0.03984 0.00033 0.00361 0.01125 0.01485 -0.02499 D38 0.95983 -0.00039 0.00996 -0.01001 -0.00008 0.95975 D39 -3.13802 -0.00075 -0.01436 -0.00550 -0.01976 3.12540 D40 -1.06521 -0.00035 0.00591 -0.00847 -0.00256 -1.06777 D41 -1.16125 0.00029 0.01289 -0.00933 0.00351 -1.15773 D42 1.02409 -0.00007 -0.01143 -0.00482 -0.01617 1.00792 D43 3.09690 0.00033 0.00884 -0.00779 0.00103 3.09793 D44 3.08564 -0.00004 0.01038 -0.00927 0.00106 3.08670 D45 -1.01221 -0.00040 -0.01394 -0.00476 -0.01862 -1.03084 D46 1.06060 0.00000 0.00633 -0.00772 -0.00142 1.05918 D47 -0.99326 -0.00010 -0.01153 0.00413 -0.00737 -1.00063 D48 2.24850 -0.00094 -0.04979 -0.01921 -0.06890 2.17961 D49 3.12524 0.00027 0.01297 -0.00241 0.01034 3.13558 D50 0.08382 -0.00057 -0.02529 -0.02575 -0.05119 0.03262 D51 1.02197 -0.00064 -0.00451 -0.01043 -0.01499 1.00698 D52 -2.01946 -0.00149 -0.04277 -0.03377 -0.07652 -2.09598 D53 1.08622 0.00018 -0.00652 0.00467 -0.00188 1.08434 D54 3.10864 -0.00063 -0.00524 0.00055 -0.00482 3.10381 D55 -1.05553 -0.00013 0.00514 -0.00597 -0.00072 -1.05625 D56 -0.95968 0.00104 0.00220 0.00896 0.01118 -0.94850 D57 1.06274 0.00023 0.00347 0.00485 0.00823 1.07097 D58 -3.10143 0.00073 0.01386 -0.00167 0.01233 -3.08909 D59 -3.10420 0.00037 -0.00077 0.00274 0.00192 -3.10227 D60 -1.08178 -0.00043 0.00050 -0.00137 -0.00102 -1.08280 D61 1.03724 0.00007 0.01088 -0.00789 0.00308 1.04032 D62 -0.01011 0.00025 0.00286 -0.00004 0.00284 -0.00727 D63 -2.09246 -0.00078 -0.00829 0.00262 -0.00572 -2.09818 D64 2.12629 -0.00107 0.00650 -0.01413 -0.00766 2.11864 D65 2.07946 0.00094 0.01011 -0.00484 0.00534 2.08480 D66 -0.00289 -0.00009 -0.00104 -0.00219 -0.00322 -0.00611 D67 -2.06733 -0.00038 0.01376 -0.01893 -0.00515 -2.07248 D68 -2.14466 0.00157 -0.00611 0.02063 0.01462 -2.13004 D69 2.05618 0.00053 -0.01726 0.02328 0.00606 2.06224 D70 -0.00826 0.00024 -0.00247 0.00654 0.00413 -0.00413 D71 2.24400 0.00039 0.01604 0.02041 0.03611 2.28011 D72 0.17452 0.00062 0.00963 0.02778 0.03720 0.21172 D73 -1.90461 -0.00062 0.02999 -0.00306 0.02676 -1.87785 D74 -2.23886 0.00034 -0.00909 -0.02194 -0.03072 -2.26958 D75 -0.16972 -0.00052 -0.00782 -0.02434 -0.03194 -0.20167 D76 1.91382 0.00068 -0.02895 0.00111 -0.02763 1.88619 D77 -2.35971 -0.00078 -0.01194 -0.04680 -0.05870 -2.41840 D78 1.82450 -0.00092 -0.01037 -0.05136 -0.06190 1.76260 D79 -0.28734 -0.00125 -0.01613 -0.04480 -0.06117 -0.34850 D80 2.35689 0.00088 0.01290 0.04452 0.05734 2.41423 D81 -1.82452 0.00062 0.00966 0.04771 0.05749 -1.76703 D82 0.28535 0.00119 0.01525 0.04349 0.05893 0.34427 Item Value Threshold Converged? Maximum Force 0.008482 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.190100 0.001800 NO RMS Displacement 0.032288 0.001200 NO Predicted change in Energy=-1.368190D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806988 0.593632 1.399636 2 6 0 -0.753911 1.245925 0.036998 3 6 0 -1.920273 0.692021 -0.830882 4 6 0 -1.863411 -0.862970 -0.844514 5 6 0 -0.645182 -1.341556 -0.004953 6 6 0 -0.747711 -0.741350 1.378064 7 1 0 -0.847255 1.182428 2.310458 8 1 0 -0.796986 2.337221 0.093348 9 1 0 -2.871699 1.045511 -0.425245 10 1 0 -2.776182 -1.289772 -0.420769 11 1 0 -0.592629 -2.434117 0.014573 12 1 0 -0.734222 -1.360512 2.269380 13 1 0 -1.780324 -1.241564 -1.870165 14 1 0 -1.840033 1.092475 -1.848787 15 6 0 0.550538 0.796501 -0.659810 16 6 0 0.614140 -0.758090 -0.691323 17 6 0 2.555598 0.083124 0.227712 18 1 0 2.957712 0.076738 1.248386 19 1 0 3.386040 0.135623 -0.498138 20 8 0 1.701742 1.196897 0.077040 21 8 0 1.800469 -1.092037 0.023893 22 1 0 0.596004 1.220662 -1.674029 23 1 0 0.688169 -1.135043 -1.722266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511650 0.000000 3 C 2.494853 1.555773 0.000000 4 C 2.876444 2.540767 1.556090 0.000000 5 C 2.396665 2.590104 2.538395 1.554989 0.000000 6 C 1.336472 2.397448 2.882516 2.489866 1.511124 7 H 1.085310 2.276260 3.355574 3.894878 3.431101 8 H 2.178667 1.093598 2.196055 3.501153 3.683220 9 H 2.792386 2.176893 1.093027 2.198802 3.291217 10 H 3.277013 3.275499 2.197334 1.093101 2.171807 11 H 3.336407 3.683643 3.500024 2.195773 1.093998 12 H 2.140194 3.431827 3.902721 3.349471 2.276154 13 H 3.873877 3.298241 2.199646 1.096447 2.185763 14 H 3.445037 2.181604 1.096784 2.198381 3.279009 15 C 2.474944 1.545675 2.478930 2.935151 2.535719 16 C 2.866857 2.533396 2.923277 2.484497 1.548363 17 C 3.597361 3.513023 4.639483 4.644611 3.511245 18 H 3.803028 4.075610 5.338227 5.339149 4.069798 19 H 4.625235 4.319530 5.345770 5.354802 4.321578 20 O 2.899468 2.456469 3.768053 4.219317 3.458109 21 O 3.396024 3.462816 4.213956 3.772349 2.458515 22 H 3.436418 2.179569 2.705921 3.328414 3.300199 23 H 3.869119 3.292964 3.307068 2.712016 2.183950 6 7 8 9 10 6 C 0.000000 7 H 2.140137 0.000000 8 H 3.336244 2.500330 0.000000 9 H 3.310003 3.406052 2.498377 0.000000 10 H 2.766092 4.158381 4.163726 2.337240 0.000000 11 H 2.179132 4.291307 4.776362 4.182751 2.503388 12 H 1.085352 2.545783 4.290955 4.197471 3.378093 13 H 3.444923 4.921784 4.198813 2.917122 1.759205 14 H 3.868934 4.277034 2.531645 1.758697 2.930992 15 C 2.864152 3.305337 2.181029 3.439293 3.934049 16 C 2.477354 3.861602 3.491123 3.933809 3.442407 17 C 3.593733 4.138322 4.042132 5.550505 5.543758 18 H 3.796872 4.102233 4.532290 6.141791 6.126253 19 H 4.623539 5.186984 4.763885 6.323964 6.325403 20 O 3.383679 3.389063 2.746680 4.603431 5.146178 21 O 2.906885 4.172770 4.302489 5.157518 4.602451 22 H 3.869151 4.237993 2.512120 3.689865 4.386864 23 H 3.439301 4.898067 4.190317 4.371469 3.703993 11 12 13 14 15 11 H 0.000000 12 H 2.501366 0.000000 13 H 2.526863 4.271336 0.000000 14 H 4.179112 4.919275 2.334900 0.000000 15 C 3.492637 3.857910 3.324392 2.686280 0.000000 16 C 2.182577 3.308588 2.712355 3.284399 1.556211 17 C 4.036491 4.132241 4.995609 4.965099 2.305833 18 H 4.520133 4.091271 5.823423 5.800220 3.154957 19 H 4.764057 5.184028 5.520002 5.481939 2.915985 20 O 4.295614 4.156997 4.675733 4.032851 1.424267 21 O 2.743753 3.396903 4.053627 4.640288 2.365661 22 H 4.197812 4.897187 3.427530 2.445659 1.100282 23 H 2.518858 4.243498 2.475213 3.371891 2.208759 16 17 18 19 20 16 C 0.000000 17 C 2.306844 0.000000 18 H 3.154638 1.097046 0.000000 19 H 2.918814 1.104196 1.799244 0.000000 20 O 2.365425 1.411475 2.050431 2.072195 0.000000 21 O 1.424932 1.411654 2.050520 2.072125 2.291679 22 H 2.209412 2.958145 3.927688 3.216260 2.071102 23 H 1.100190 2.962033 3.929887 3.223599 3.114928 21 22 23 21 O 0.000000 22 H 3.111631 0.000000 23 H 2.070780 2.358000 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 -0.720909 0.671448 1.475213 2 6 0 -0.758974 1.295840 0.099070 3 6 0 -2.017123 0.775762 -0.653928 4 6 0 -2.024532 -0.780232 -0.638343 5 6 0 -0.758913 -1.294258 0.104607 6 6 0 -0.717706 -0.665017 1.477871 7 1 0 -0.658818 1.278012 2.373056 8 1 0 -0.752904 2.388831 0.135004 9 1 0 -2.915048 1.176403 -0.176511 10 1 0 -2.913951 -1.160356 -0.129117 11 1 0 -0.749070 -2.387521 0.143475 12 1 0 -0.652598 -1.267758 2.378123 13 1 0 -2.045384 -1.180726 -1.658816 14 1 0 -2.008659 1.153755 -1.683483 15 6 0 0.461440 0.779153 -0.696376 16 6 0 0.459218 -0.777053 -0.699186 17 6 0 2.504965 -0.001691 0.032428 18 1 0 2.992834 -0.006307 1.015013 19 1 0 3.271304 0.002456 -0.762528 20 8 0 1.687021 1.144123 -0.069251 21 8 0 1.688226 -1.147528 -0.080543 22 1 0 0.436563 1.182362 -1.719813 23 1 0 0.428960 -1.175622 -1.724195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0696510 1.1426454 1.0350190 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4331992300 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= 225 RedAO= T EigKep= 8.11D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.001228 0.005233 0.000756 Ang= 0.62 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=329172976. 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) = -500.602968317 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0092 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 0.000594199 0.000963483 -0.000279010 2 6 -0.000915859 0.000317830 0.000905610 3 6 0.000128766 -0.000506562 -0.000061748 4 6 -0.000094674 0.000846196 0.000465625 5 6 0.000429511 -0.000691903 0.000043478 6 6 0.000684997 -0.000761545 -0.000176057 7 1 -0.000634436 0.000298359 -0.000077625 8 1 0.000642709 -0.000092629 -0.000171946 9 1 -0.000028775 0.000040181 0.000079283 10 1 -0.000128268 -0.000098057 -0.000209624 11 1 0.000614685 0.000407041 -0.000083918 12 1 -0.000670030 -0.000349143 -0.000114768 13 1 0.000190625 -0.000068747 0.000020589 14 1 -0.000122083 0.000079535 0.000098776 15 6 0.001401388 -0.000873320 -0.001509479 16 6 0.000939106 0.000804187 -0.000906838 17 6 0.000244971 0.000026787 -0.001507684 18 1 0.000217164 0.000060784 -0.000532990 19 1 -0.000165834 -0.000002390 -0.000597190 20 8 -0.001274967 -0.000405012 0.002094164 21 8 -0.001620603 0.000213184 0.002002006 22 1 -0.000081174 -0.000237290 0.000201216 23 1 -0.000351418 0.000029033 0.000318130 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094164 RMS 0.000680054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020448 RMS 0.000286333 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.49D-03 DEPred=-1.37D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.4000D+00 8.2568D-01 Trust test= 1.09D+00 RLast= 2.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01067 0.01174 0.02095 0.02126 Eigenvalues --- 0.02217 0.02669 0.03051 0.03439 0.03959 Eigenvalues --- 0.04737 0.04744 0.04816 0.05149 0.05202 Eigenvalues --- 0.05302 0.05365 0.05937 0.06936 0.07079 Eigenvalues --- 0.07442 0.07846 0.07878 0.07983 0.08521 Eigenvalues --- 0.08885 0.09324 0.09969 0.10249 0.10915 Eigenvalues --- 0.11910 0.12213 0.12294 0.15950 0.16017 Eigenvalues --- 0.17110 0.19032 0.21412 0.22159 0.24235 Eigenvalues --- 0.25211 0.28217 0.30090 0.30951 0.33195 Eigenvalues --- 0.33821 0.33828 0.33864 0.33871 0.34417 Eigenvalues --- 0.34935 0.34975 0.35153 0.35169 0.35815 Eigenvalues --- 0.35909 0.39593 0.39788 0.40382 0.41183 Eigenvalues --- 0.43401 0.45875 0.51634 RFO step: Lambda=-3.93437409D-04 EMin= 5.69209735D-03 Quartic linear search produced a step of 0.19650. Iteration 1 RMS(Cart)= 0.02219754 RMS(Int)= 0.00044213 Iteration 2 RMS(Cart)= 0.00052408 RMS(Int)= 0.00014011 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85660 -0.00046 0.00537 -0.00014 0.00526 2.86187 R2 2.52557 0.00102 -0.00386 0.00302 -0.00076 2.52480 R3 2.05094 0.00012 -0.00042 0.00042 0.00000 2.05094 R4 2.93998 -0.00016 0.00435 0.00025 0.00460 2.94459 R5 2.06660 -0.00013 0.00014 -0.00021 -0.00008 2.06653 R6 2.92090 0.00046 -0.00544 -0.00426 -0.00973 2.91117 R7 2.94058 -0.00048 -0.00134 -0.00086 -0.00216 2.93842 R8 2.06552 0.00007 -0.00007 0.00011 0.00003 2.06556 R9 2.07262 -0.00007 -0.00033 -0.00018 -0.00051 2.07211 R10 2.93850 0.00001 0.00455 0.00113 0.00570 2.94421 R11 2.06566 0.00006 -0.00005 0.00025 0.00020 2.06586 R12 2.07198 0.00002 -0.00030 0.00003 -0.00027 2.07171 R13 2.85561 -0.00027 0.00597 -0.00005 0.00595 2.86156 R14 2.06736 -0.00038 -0.00011 -0.00094 -0.00106 2.06630 R15 2.92598 -0.00060 -0.00090 -0.00880 -0.00974 2.91624 R16 2.05102 0.00010 -0.00022 0.00025 0.00004 2.05105 R17 2.94081 -0.00062 0.00622 -0.00071 0.00544 2.94625 R18 2.69147 -0.00058 0.00398 -0.00085 0.00315 2.69462 R19 2.07923 -0.00028 -0.00022 -0.00043 -0.00064 2.07859 R20 2.69273 -0.00083 0.00360 -0.00174 0.00187 2.69460 R21 2.07906 -0.00033 0.00036 -0.00067 -0.00031 2.07875 R22 2.07312 -0.00041 -0.00002 -0.00133 -0.00136 2.07176 R23 2.08663 0.00026 0.00003 0.00098 0.00100 2.08763 R24 2.66730 -0.00034 0.00017 -0.00120 -0.00107 2.66623 R25 2.66764 -0.00028 0.00006 -0.00103 -0.00101 2.66663 A1 1.99865 -0.00017 -0.00007 -0.00112 -0.00124 1.99742 A2 2.12199 -0.00020 0.00042 -0.00134 -0.00126 2.12073 A3 2.16169 0.00038 0.00057 0.00301 0.00323 2.16492 A4 1.89959 0.00000 -0.00234 -0.00391 -0.00626 1.89333 A5 1.96359 -0.00003 -0.00153 0.00033 -0.00124 1.96235 A6 1.88655 0.00023 0.00311 0.00317 0.00631 1.89287 A7 1.93317 0.00016 0.00050 0.00144 0.00196 1.93513 A8 1.85219 -0.00028 -0.00005 0.00088 0.00080 1.85299 A9 1.92476 -0.00008 0.00045 -0.00187 -0.00141 1.92336 A10 1.91057 -0.00001 0.00018 -0.00092 -0.00077 1.90980 A11 1.90754 -0.00002 -0.00209 -0.00014 -0.00223 1.90531 A12 1.91016 -0.00001 0.00165 0.00053 0.00219 1.91235 A13 1.93717 0.00014 0.00005 0.00042 0.00048 1.93765 A14 1.93270 -0.00007 -0.00051 0.00052 0.00001 1.93271 A15 1.86505 -0.00003 0.00073 -0.00039 0.00034 1.86539 A16 1.90864 0.00017 0.00029 0.00071 0.00099 1.90963 A17 1.93506 0.00003 -0.00079 0.00104 0.00024 1.93530 A18 1.93479 -0.00005 0.00015 -0.00070 -0.00053 1.93426 A19 1.90151 0.00006 0.00013 0.00245 0.00259 1.90410 A20 1.91709 -0.00021 -0.00024 -0.00265 -0.00289 1.91420 A21 1.86615 -0.00001 0.00045 -0.00086 -0.00041 1.86574 A22 1.89520 -0.00021 -0.00261 -0.00279 -0.00539 1.88980 A23 1.93333 0.00027 -0.00051 0.00202 0.00152 1.93484 A24 1.85654 -0.00020 -0.00102 -0.00036 -0.00140 1.85514 A25 1.96448 -0.00002 -0.00134 0.00053 -0.00088 1.96360 A26 1.88727 0.00037 0.00199 0.00363 0.00563 1.89290 A27 1.92322 -0.00022 0.00355 -0.00304 0.00052 1.92374 A28 1.99822 -0.00013 0.00088 -0.00045 0.00041 1.99864 A29 2.16172 0.00038 -0.00007 0.00279 0.00240 2.16413 A30 2.12254 -0.00024 -0.00002 -0.00187 -0.00220 2.12034 A31 1.91143 0.00000 0.00013 0.00109 0.00123 1.91266 A32 1.94676 -0.00026 0.00114 -0.00134 -0.00003 1.94673 A33 1.91594 -0.00003 -0.00288 0.00266 -0.00023 1.91571 A34 1.83203 0.00015 -0.00162 -0.00192 -0.00375 1.82828 A35 1.94416 0.00005 0.00185 -0.00116 0.00069 1.94484 A36 1.91252 0.00010 0.00153 0.00043 0.00199 1.91451 A37 1.91157 0.00022 -0.00056 0.00035 -0.00020 1.91137 A38 1.94585 -0.00035 0.00229 -0.00072 0.00174 1.94759 A39 1.91878 -0.00026 -0.00193 -0.00113 -0.00307 1.91571 A40 1.83173 0.00014 -0.00129 -0.00094 -0.00245 1.82928 A41 1.94335 0.00010 0.00113 0.00033 0.00146 1.94481 A42 1.91136 0.00017 0.00046 0.00214 0.00264 1.91401 A43 1.91368 0.00008 0.00047 0.00125 0.00171 1.91539 A44 1.90249 -0.00026 -0.00019 -0.00099 -0.00101 1.90148 A45 1.90240 -0.00018 -0.00047 -0.00076 -0.00106 1.90134 A46 1.92546 0.00011 0.00027 0.00247 0.00295 1.92841 A47 1.92514 0.00008 -0.00042 0.00241 0.00220 1.92734 A48 1.89429 0.00017 0.00032 -0.00452 -0.00495 1.88934 A49 1.89901 -0.00046 -0.00085 -0.00646 -0.00814 1.89087 A50 1.89940 -0.00036 -0.00078 -0.00693 -0.00855 1.89085 D1 0.99986 0.00010 0.00117 0.00352 0.00469 1.00455 D2 -3.13400 0.00027 -0.00095 0.00278 0.00188 -3.13212 D3 -1.00453 0.00031 0.00079 0.00284 0.00368 -1.00084 D4 -2.18460 0.00024 0.01420 0.01735 0.03149 -2.15311 D5 -0.03527 0.00042 0.01207 0.01661 0.02868 -0.00659 D6 2.09420 0.00046 0.01381 0.01667 0.03049 2.12469 D7 -0.00448 0.00008 0.00069 0.00206 0.00275 -0.00173 D8 3.09749 0.00021 0.01309 0.01561 0.02872 3.12621 D9 -3.10210 -0.00005 -0.01266 -0.01200 -0.02470 -3.12680 D10 -0.00013 0.00007 -0.00026 0.00154 0.00127 0.00114 D11 -0.93533 -0.00022 -0.00208 -0.00827 -0.01036 -0.94569 D12 1.18972 -0.00006 -0.00324 -0.00841 -0.01166 1.17806 D13 -3.05652 -0.00012 -0.00260 -0.00867 -0.01127 -3.06780 D14 -3.10278 -0.00028 0.00115 -0.00695 -0.00579 -3.10857 D15 -0.97773 -0.00012 0.00000 -0.00710 -0.00709 -0.98482 D16 1.05922 -0.00018 0.00064 -0.00735 -0.00671 1.05251 D17 1.09125 -0.00010 0.00037 -0.00603 -0.00566 1.08559 D18 -3.06689 0.00005 -0.00078 -0.00617 -0.00696 -3.07384 D19 -1.02994 -0.00001 -0.00015 -0.00643 -0.00657 -1.03652 D20 0.95826 -0.00008 -0.00187 -0.00391 -0.00581 0.95245 D21 -1.06202 -0.00011 -0.00063 -0.00145 -0.00196 -1.06398 D22 3.09791 -0.00004 -0.00136 -0.00292 -0.00430 3.09362 D23 -1.07710 -0.00004 -0.00064 -0.00138 -0.00204 -1.07914 D24 -3.09739 -0.00007 0.00060 0.00109 0.00181 -3.09557 D25 1.06255 0.00000 -0.00013 -0.00038 -0.00053 1.06202 D26 3.11144 -0.00002 -0.00146 -0.00261 -0.00409 3.10735 D27 1.09116 -0.00005 -0.00022 -0.00015 -0.00024 1.09092 D28 -1.03209 0.00002 -0.00095 -0.00162 -0.00258 -1.03467 D29 -0.01627 -0.00006 0.00106 0.00637 0.00743 -0.00885 D30 2.08077 0.00015 0.00092 0.01051 0.01143 2.09220 D31 -2.13253 0.00013 0.00107 0.00966 0.01073 -2.12180 D32 -2.12340 -0.00011 0.00352 0.00687 0.01040 -2.11300 D33 -0.02636 0.00009 0.00338 0.01102 0.01440 -0.01195 D34 2.04352 0.00007 0.00353 0.01016 0.01370 2.05722 D35 2.09127 -0.00012 0.00291 0.00676 0.00966 2.10093 D36 -2.09487 0.00009 0.00277 0.01091 0.01367 -2.08120 D37 -0.02499 0.00006 0.00292 0.01005 0.01296 -0.01202 D38 0.95975 0.00020 -0.00002 -0.00153 -0.00154 0.95821 D39 3.12540 0.00021 -0.00388 -0.00144 -0.00534 3.12006 D40 -1.06777 -0.00003 -0.00050 -0.00420 -0.00471 -1.07249 D41 -1.15773 0.00001 0.00069 -0.00476 -0.00406 -1.16179 D42 1.00792 0.00002 -0.00318 -0.00467 -0.00786 1.00006 D43 3.09793 -0.00021 0.00020 -0.00743 -0.00723 3.09070 D44 3.08670 0.00011 0.00021 -0.00363 -0.00341 3.08329 D45 -1.03084 0.00011 -0.00366 -0.00354 -0.00721 -1.03804 D46 1.05918 -0.00012 -0.00028 -0.00630 -0.00658 1.05259 D47 -1.00063 -0.00006 -0.00145 -0.00306 -0.00451 -1.00514 D48 2.17961 -0.00020 -0.01354 -0.01638 -0.02988 2.14973 D49 3.13558 -0.00024 0.00203 -0.00399 -0.00202 3.13356 D50 0.03262 -0.00038 -0.01006 -0.01731 -0.02739 0.00524 D51 1.00698 -0.00021 -0.00295 -0.00302 -0.00602 1.00095 D52 -2.09598 -0.00035 -0.01504 -0.01634 -0.03139 -2.12737 D53 1.08434 -0.00007 -0.00037 -0.00204 -0.00239 1.08195 D54 3.10381 0.00002 -0.00095 -0.00340 -0.00449 3.09933 D55 -1.05625 -0.00017 -0.00014 -0.00195 -0.00208 -1.05833 D56 -0.94850 0.00009 0.00220 -0.00040 0.00183 -0.94667 D57 1.07097 0.00019 0.00162 -0.00176 -0.00026 1.07071 D58 -3.08909 -0.00001 0.00242 -0.00031 0.00214 -3.08695 D59 -3.10227 0.00001 0.00038 -0.00151 -0.00111 -3.10339 D60 -1.08280 0.00011 -0.00020 -0.00287 -0.00321 -1.08601 D61 1.04032 -0.00009 0.00060 -0.00142 -0.00081 1.03951 D62 -0.00727 0.00001 0.00056 0.00307 0.00363 -0.00364 D63 -2.09818 0.00023 -0.00112 0.00427 0.00305 -2.09513 D64 2.11864 -0.00011 -0.00150 0.00210 0.00059 2.11923 D65 2.08480 -0.00021 0.00105 0.00098 0.00212 2.08692 D66 -0.00611 0.00001 -0.00063 0.00217 0.00154 -0.00456 D67 -2.07248 -0.00033 -0.00101 0.00001 -0.00091 -2.07339 D68 -2.13004 0.00002 0.00287 -0.00025 0.00263 -2.12741 D69 2.06224 0.00024 0.00119 0.00094 0.00205 2.06429 D70 -0.00413 -0.00010 0.00081 -0.00122 -0.00041 -0.00454 D71 2.28011 0.00046 0.00710 0.02854 0.03545 2.31556 D72 0.21172 0.00050 0.00731 0.02907 0.03622 0.24794 D73 -1.87785 0.00031 0.00526 0.03130 0.03650 -1.84134 D74 -2.26958 -0.00068 -0.00604 -0.03209 -0.03793 -2.30751 D75 -0.20167 -0.00052 -0.00628 -0.03261 -0.03872 -0.24039 D76 1.88619 -0.00024 -0.00543 -0.03166 -0.03703 1.84916 D77 -2.41840 -0.00063 -0.01153 -0.04731 -0.05875 -2.47715 D78 1.76260 -0.00063 -0.01216 -0.04975 -0.06204 1.70056 D79 -0.34850 -0.00090 -0.01202 -0.05138 -0.06342 -0.41192 D80 2.41423 0.00061 0.01127 0.04859 0.05975 2.47398 D81 -1.76703 0.00064 0.01130 0.05114 0.06255 -1.70448 D82 0.34427 0.00093 0.01158 0.05280 0.06439 0.40866 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.126296 0.001800 NO RMS Displacement 0.022255 0.001200 NO Predicted change in Energy=-2.329080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820994 0.593592 1.407167 2 6 0 -0.749959 1.246026 0.042324 3 6 0 -1.915685 0.692486 -0.830997 4 6 0 -1.855389 -0.861181 -0.849330 5 6 0 -0.641957 -1.342416 0.001188 6 6 0 -0.764045 -0.741087 1.385573 7 1 0 -0.895833 1.183884 2.314831 8 1 0 -0.789715 2.337396 0.098895 9 1 0 -2.867303 1.043120 -0.423288 10 1 0 -2.772780 -1.291660 -0.439230 11 1 0 -0.589937 -2.434413 0.022288 12 1 0 -0.788175 -1.363984 2.274081 13 1 0 -1.758649 -1.235392 -1.875238 14 1 0 -1.836774 1.096102 -1.847468 15 6 0 0.552742 0.796147 -0.646001 16 6 0 0.617927 -0.761318 -0.674467 17 6 0 2.567356 0.084754 0.205592 18 1 0 3.022380 0.083700 1.203034 19 1 0 3.357426 0.134175 -0.564971 20 8 0 1.702327 1.194161 0.097858 21 8 0 1.800960 -1.089923 0.050583 22 1 0 0.602758 1.219096 -1.660142 23 1 0 0.696924 -1.141519 -1.703673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514435 0.000000 3 C 2.493492 1.558208 0.000000 4 C 2.877171 2.541130 1.554945 0.000000 5 C 2.399366 2.591021 2.540815 1.558006 0.000000 6 C 1.336068 2.398570 2.880033 2.490029 1.514274 7 H 1.085311 2.278033 3.343323 3.887795 3.435053 8 H 2.180231 1.093558 2.199599 3.502240 3.684073 9 H 2.782088 2.177409 1.093045 2.198145 3.289851 10 H 3.282198 3.280785 2.196572 1.093206 2.176454 11 H 3.337677 3.683971 3.501885 2.199123 1.093439 12 H 2.141196 3.434291 3.891254 3.338780 2.277694 13 H 3.872797 3.294227 2.198138 1.096303 2.186190 14 H 3.446298 2.185167 1.096515 2.197176 3.285040 15 C 2.478644 1.540523 2.477519 2.930388 2.533695 16 C 2.870448 2.532653 2.925275 2.481500 1.543208 17 C 3.630925 3.518493 4.641283 4.644171 3.518279 18 H 3.882420 4.114462 5.375164 5.375651 4.111643 19 H 4.643231 4.298330 5.309254 5.314606 4.300689 20 O 2.905533 2.453463 3.768880 4.216508 3.455319 21 O 3.398409 3.458889 4.215164 3.772407 2.456427 22 H 3.438998 2.174617 2.703211 3.320761 3.297070 23 H 3.871952 3.292772 3.309209 2.706066 2.177042 6 7 8 9 10 6 C 0.000000 7 H 2.141589 0.000000 8 H 3.336654 2.500445 0.000000 9 H 3.298343 3.376952 2.502838 0.000000 10 H 2.769125 4.151638 4.170392 2.336747 0.000000 11 H 2.180874 4.294345 4.776603 4.180689 2.506728 12 H 1.085370 2.550467 4.293210 4.170458 3.362432 13 H 3.444774 4.914675 4.195336 2.920426 1.758905 14 H 3.870216 4.268233 2.534852 1.758718 2.925859 15 C 2.867806 3.318921 2.175433 3.436176 3.932021 16 C 2.480729 3.874427 3.490211 3.932672 3.439984 17 C 3.629408 4.201269 4.044220 5.554230 5.552240 18 H 3.879511 4.218874 4.564027 6.184963 6.178392 19 H 4.642977 5.242649 4.742751 6.292337 6.295097 20 O 3.389157 3.415482 2.741763 4.601730 5.147266 21 O 2.912582 4.191624 4.296562 5.154328 4.604314 22 H 3.871285 4.248226 2.506748 3.688102 4.380500 23 H 3.440671 4.908437 4.190728 4.372156 3.695972 11 12 13 14 15 11 H 0.000000 12 H 2.501138 0.000000 13 H 2.530641 4.263239 0.000000 14 H 4.185107 4.913121 2.332968 0.000000 15 C 3.491252 3.871835 3.313714 2.691335 0.000000 16 C 2.177991 3.321786 2.704572 3.294161 1.559089 17 C 4.043303 4.199652 4.978650 4.963290 2.299992 18 H 4.558935 4.214648 5.837293 5.825967 3.166326 19 H 4.745966 5.243158 5.455890 5.435975 2.882885 20 O 4.292637 4.181226 4.666282 4.039696 1.425933 21 O 2.743144 3.423839 4.049785 4.649130 2.366545 22 H 4.195380 4.907658 3.412772 2.449803 1.099941 23 H 2.511280 4.251769 2.463348 3.383379 2.212241 16 17 18 19 20 16 C 0.000000 17 C 2.300134 0.000000 18 H 3.165511 1.096329 0.000000 19 H 2.884225 1.104726 1.800179 0.000000 20 O 2.365651 1.410910 2.048677 2.074190 0.000000 21 O 1.425919 1.411118 2.048756 2.073622 2.286700 22 H 2.212199 2.937234 3.916819 3.156684 2.073701 23 H 1.100027 2.940672 3.918909 3.162643 3.116368 21 22 23 21 O 0.000000 22 H 3.113492 0.000000 23 H 2.073396 2.362894 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 -0.741521 0.672018 1.474987 2 6 0 -0.756467 1.295596 0.094972 3 6 0 -2.011136 0.775222 -0.668593 4 6 0 -2.014967 -0.779681 -0.657856 5 6 0 -0.756202 -1.295416 0.101691 6 6 0 -0.740161 -0.664045 1.477968 7 1 0 -0.717948 1.281586 2.372635 8 1 0 -0.747606 2.388532 0.130758 9 1 0 -2.911285 1.172790 -0.192757 10 1 0 -2.912195 -1.163796 -0.165374 11 1 0 -0.746509 -2.388057 0.142321 12 1 0 -0.716365 -1.268873 2.378882 13 1 0 -2.017748 -1.176491 -1.679821 14 1 0 -1.999671 1.156346 -1.696678 15 6 0 0.466313 0.779031 -0.686809 16 6 0 0.466367 -0.780058 -0.686483 17 6 0 2.513765 -0.000086 0.013820 18 1 0 3.048608 -0.001734 0.970835 19 1 0 3.239357 0.002033 -0.819205 20 8 0 1.688053 1.142324 -0.047546 21 8 0 1.690703 -1.144369 -0.052824 22 1 0 0.449970 1.180718 -1.710650 23 1 0 0.445407 -1.182172 -1.710165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0697369 1.1401290 1.0333794 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.2384066842 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= 225 RedAO= T EigKep= 8.12D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000272 0.003164 -0.000171 Ang= 0.36 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=329172976. 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) = -500.603354518 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0092 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 0.000005671 0.001407175 -0.001714097 2 6 -0.002462254 0.000206133 0.002319102 3 6 0.000740070 0.000208329 0.000529371 4 6 0.000594496 -0.000070474 0.000606891 5 6 -0.001710623 0.000142987 0.001964736 6 6 0.000193747 -0.001572498 -0.001319508 7 1 -0.000042016 0.000167837 -0.000022476 8 1 0.000286092 -0.000052812 -0.000179178 9 1 -0.000015173 0.000018598 0.000017870 10 1 0.000131343 -0.000182206 -0.000059112 11 1 0.000363011 0.000053689 -0.000086095 12 1 0.000014373 -0.000187700 -0.000026937 13 1 0.000082551 -0.000101384 -0.000143336 14 1 0.000014763 0.000202340 0.000002696 15 6 0.003195919 -0.002053207 -0.001499080 16 6 0.001944880 0.001875825 -0.001227544 17 6 -0.000042932 0.000006065 -0.001219780 18 1 0.000283609 0.000060610 -0.000552927 19 1 -0.000272979 0.000045505 -0.000590195 20 8 -0.001581110 -0.000204690 0.001629787 21 8 -0.001920270 0.000032694 0.001673860 22 1 0.000147995 -0.000290790 -0.000112185 23 1 0.000048837 0.000287974 0.000008136 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195919 RMS 0.001001443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870203 RMS 0.000403225 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.86D-04 DEPred=-2.33D-04 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0907D-01 Trust test= 1.66D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00278 0.00598 0.01175 0.02116 0.02217 Eigenvalues --- 0.02461 0.02666 0.03047 0.03451 0.03957 Eigenvalues --- 0.04698 0.04744 0.04820 0.05152 0.05178 Eigenvalues --- 0.05285 0.05349 0.05946 0.06932 0.07076 Eigenvalues --- 0.07444 0.07849 0.07898 0.07990 0.08804 Eigenvalues --- 0.08952 0.09351 0.09986 0.10181 0.10928 Eigenvalues --- 0.11871 0.12257 0.12309 0.15994 0.16090 Eigenvalues --- 0.17172 0.19007 0.21432 0.22923 0.25061 Eigenvalues --- 0.25469 0.28210 0.30011 0.33159 0.33456 Eigenvalues --- 0.33823 0.33840 0.33869 0.34105 0.34435 Eigenvalues --- 0.34946 0.35017 0.35153 0.35176 0.35835 Eigenvalues --- 0.35909 0.39582 0.39775 0.41125 0.43107 Eigenvalues --- 0.43258 0.45851 0.55269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.23430107D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77293 -1.77293 Iteration 1 RMS(Cart)= 0.06607054 RMS(Int)= 0.00447081 Iteration 2 RMS(Cart)= 0.00558709 RMS(Int)= 0.00138807 Iteration 3 RMS(Cart)= 0.00002703 RMS(Int)= 0.00138792 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00138792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86187 -0.00162 0.00933 -0.00224 0.00722 2.86909 R2 2.52480 0.00117 -0.00135 -0.00154 -0.00258 2.52222 R3 2.05094 0.00007 0.00001 -0.00027 -0.00027 2.05067 R4 2.94459 -0.00097 0.00816 -0.00027 0.00811 2.95270 R5 2.06653 -0.00007 -0.00013 0.00012 -0.00001 2.06651 R6 2.91117 0.00187 -0.01726 0.01120 -0.00640 2.90477 R7 2.93842 0.00017 -0.00384 0.00150 -0.00160 2.93682 R8 2.06556 0.00002 0.00006 0.00007 0.00013 2.06569 R9 2.07211 0.00007 -0.00090 0.00027 -0.00062 2.07149 R10 2.94421 -0.00089 0.01011 -0.00004 0.01033 2.95454 R11 2.06586 -0.00006 0.00035 -0.00028 0.00007 2.06593 R12 2.07171 0.00018 -0.00048 0.00078 0.00030 2.07201 R13 2.86156 -0.00160 0.01055 -0.00139 0.00929 2.87085 R14 2.06630 -0.00004 -0.00187 0.00053 -0.00134 2.06496 R15 2.91624 0.00093 -0.01727 0.00905 -0.00858 2.90766 R16 2.05105 0.00008 0.00006 -0.00008 -0.00001 2.05104 R17 2.94625 -0.00147 0.00964 -0.00123 0.00777 2.95402 R18 2.69462 -0.00111 0.00558 0.00044 0.00618 2.70080 R19 2.07859 0.00000 -0.00114 0.00050 -0.00064 2.07795 R20 2.69460 -0.00124 0.00331 0.00049 0.00383 2.69843 R21 2.07875 -0.00010 -0.00054 0.00088 0.00033 2.07908 R22 2.07176 -0.00038 -0.00240 -0.00205 -0.00445 2.06731 R23 2.08763 0.00022 0.00178 0.00119 0.00297 2.09060 R24 2.66623 -0.00039 -0.00189 -0.00088 -0.00305 2.66318 R25 2.66663 -0.00021 -0.00179 -0.00084 -0.00299 2.66364 A1 1.99742 0.00010 -0.00219 0.00223 -0.00002 1.99740 A2 2.12073 -0.00021 -0.00223 -0.00120 -0.00443 2.11629 A3 2.16492 0.00011 0.00573 -0.00089 0.00383 2.16875 A4 1.89333 -0.00001 -0.01109 -0.00208 -0.01322 1.88012 A5 1.96235 0.00012 -0.00221 0.00242 0.00007 1.96241 A6 1.89287 -0.00005 0.01119 0.00097 0.01230 1.90517 A7 1.93513 0.00005 0.00347 0.00343 0.00725 1.94238 A8 1.85299 -0.00009 0.00142 -0.00179 -0.00084 1.85215 A9 1.92336 -0.00003 -0.00249 -0.00321 -0.00553 1.91783 A10 1.90980 0.00000 -0.00136 0.00148 -0.00005 1.90975 A11 1.90531 0.00000 -0.00395 -0.00218 -0.00607 1.89924 A12 1.91235 -0.00010 0.00389 0.00084 0.00477 1.91712 A13 1.93765 0.00005 0.00084 -0.00093 -0.00009 1.93756 A14 1.93271 0.00007 0.00002 0.00114 0.00123 1.93395 A15 1.86539 -0.00002 0.00060 -0.00043 0.00016 1.86555 A16 1.90963 0.00006 0.00176 0.00001 0.00163 1.91126 A17 1.93530 0.00014 0.00043 0.00135 0.00176 1.93706 A18 1.93426 -0.00001 -0.00095 0.00050 -0.00038 1.93387 A19 1.90410 -0.00011 0.00459 -0.00061 0.00400 1.90810 A20 1.91420 -0.00007 -0.00513 -0.00046 -0.00555 1.90864 A21 1.86574 -0.00002 -0.00073 -0.00082 -0.00156 1.86418 A22 1.88980 0.00002 -0.00956 0.00110 -0.00848 1.88132 A23 1.93484 0.00011 0.00269 0.00237 0.00539 1.94023 A24 1.85514 -0.00011 -0.00248 -0.00395 -0.00688 1.84827 A25 1.96360 0.00003 -0.00157 0.00074 -0.00100 1.96260 A26 1.89290 0.00011 0.00998 0.00039 0.01044 1.90334 A27 1.92374 -0.00017 0.00092 -0.00093 0.00018 1.92393 A28 1.99864 -0.00014 0.00073 0.00103 0.00181 2.00045 A29 2.16413 0.00025 0.00426 -0.00041 0.00296 2.16709 A30 2.12034 -0.00010 -0.00391 -0.00055 -0.00534 2.11500 A31 1.91266 -0.00016 0.00218 -0.00113 0.00126 1.91391 A32 1.94673 -0.00047 -0.00005 -0.00234 -0.00054 1.94619 A33 1.91571 0.00025 -0.00040 -0.00220 -0.00271 1.91300 A34 1.82828 0.00045 -0.00664 -0.00164 -0.01067 1.81762 A35 1.94484 -0.00010 0.00122 0.00245 0.00369 1.94853 A36 1.91451 0.00002 0.00352 0.00494 0.00881 1.92332 A37 1.91137 0.00025 -0.00035 0.00109 0.00101 1.91238 A38 1.94759 -0.00060 0.00309 -0.00217 0.00278 1.95037 A39 1.91571 0.00011 -0.00543 -0.00116 -0.00671 1.90901 A40 1.82928 0.00029 -0.00434 -0.00292 -0.00970 1.81958 A41 1.94481 -0.00015 0.00259 0.00055 0.00316 1.94797 A42 1.91401 0.00010 0.00469 0.00455 0.00962 1.92363 A43 1.91539 0.00006 0.00304 0.00236 0.00525 1.92064 A44 1.90148 -0.00018 -0.00179 0.00163 0.00189 1.90337 A45 1.90134 -0.00010 -0.00188 0.00144 0.00161 1.90294 A46 1.92841 -0.00003 0.00523 0.00045 0.00757 1.93598 A47 1.92734 0.00004 0.00390 0.00138 0.00719 1.93453 A48 1.88934 0.00021 -0.00877 -0.00734 -0.02417 1.86518 A49 1.89087 -0.00073 -0.01444 -0.01616 -0.03927 1.85160 A50 1.89085 -0.00061 -0.01516 -0.01536 -0.03947 1.85139 D1 1.00455 -0.00002 0.00831 -0.00168 0.00656 1.01110 D2 -3.13212 0.00012 0.00333 0.00282 0.00647 -3.12565 D3 -1.00084 0.00012 0.00653 0.00101 0.00813 -0.99271 D4 -2.15311 -0.00005 0.05582 0.00687 0.06228 -2.09083 D5 -0.00659 0.00008 0.05085 0.01137 0.06219 0.05561 D6 2.12469 0.00009 0.05405 0.00956 0.06386 2.18855 D7 -0.00173 0.00000 0.00487 0.00099 0.00583 0.00410 D8 3.12621 -0.00003 0.05092 0.00680 0.05778 -3.09920 D9 -3.12680 0.00004 -0.04379 -0.00781 -0.05172 3.10467 D10 0.00114 0.00001 0.00226 -0.00199 0.00023 0.00137 D11 -0.94569 0.00002 -0.01836 -0.00228 -0.02055 -0.96624 D12 1.17806 0.00008 -0.02067 -0.00387 -0.02449 1.15357 D13 -3.06780 0.00000 -0.01999 -0.00516 -0.02508 -3.09288 D14 -3.10857 -0.00015 -0.01026 -0.00616 -0.01634 -3.12490 D15 -0.98482 -0.00009 -0.01257 -0.00775 -0.02027 -1.00509 D16 1.05251 -0.00017 -0.01189 -0.00904 -0.02087 1.03165 D17 1.08559 -0.00009 -0.01003 -0.00310 -0.01316 1.07243 D18 -3.07384 -0.00003 -0.01234 -0.00469 -0.01710 -3.09094 D19 -1.03652 -0.00011 -0.01166 -0.00598 -0.01769 -1.05421 D20 0.95245 -0.00004 -0.01030 -0.00375 -0.01446 0.93799 D21 -1.06398 -0.00022 -0.00347 0.00030 -0.00188 -1.06587 D22 3.09362 -0.00010 -0.00762 -0.00288 -0.01081 3.08280 D23 -1.07914 0.00004 -0.00362 -0.00088 -0.00466 -1.08380 D24 -3.09557 -0.00014 0.00321 0.00317 0.00792 -3.08765 D25 1.06202 -0.00002 -0.00094 -0.00001 -0.00101 1.06102 D26 3.10735 0.00005 -0.00725 -0.00217 -0.00981 3.09754 D27 1.09092 -0.00013 -0.00042 0.00188 0.00277 1.09368 D28 -1.03467 -0.00001 -0.00457 -0.00130 -0.00616 -1.04083 D29 -0.00885 0.00003 0.01316 0.00639 0.01955 0.01071 D30 2.09220 0.00002 0.02026 0.00649 0.02672 2.11893 D31 -2.12180 0.00008 0.01902 0.00664 0.02565 -2.09615 D32 -2.11300 -0.00001 0.01844 0.00873 0.02720 -2.08580 D33 -0.01195 -0.00002 0.02554 0.00883 0.03437 0.02242 D34 2.05722 0.00004 0.02429 0.00898 0.03330 2.09052 D35 2.10093 -0.00006 0.01713 0.00912 0.02626 2.12720 D36 -2.08120 -0.00007 0.02423 0.00922 0.03343 -2.04777 D37 -0.01202 0.00000 0.02299 0.00938 0.03236 0.02034 D38 0.95821 0.00002 -0.00273 -0.00663 -0.00945 0.94877 D39 3.12006 0.00015 -0.00946 -0.00341 -0.01296 3.10710 D40 -1.07249 -0.00006 -0.00836 -0.00561 -0.01394 -1.08643 D41 -1.16179 -0.00011 -0.00720 -0.00792 -0.01516 -1.17695 D42 1.00006 0.00002 -0.01393 -0.00469 -0.01867 0.98139 D43 3.09070 -0.00019 -0.01282 -0.00689 -0.01965 3.07105 D44 3.08329 0.00001 -0.00605 -0.00631 -0.01241 3.07089 D45 -1.03804 0.00014 -0.01278 -0.00309 -0.01592 -1.05397 D46 1.05259 -0.00007 -0.01167 -0.00528 -0.01690 1.03569 D47 -1.00514 0.00005 -0.00800 0.00166 -0.00632 -1.01146 D48 2.14973 0.00007 -0.05297 -0.00399 -0.05663 2.09310 D49 3.13356 -0.00013 -0.00358 -0.00262 -0.00653 3.12703 D50 0.00524 -0.00011 -0.04855 -0.00827 -0.05683 -0.05160 D51 1.00095 -0.00001 -0.01068 -0.00220 -0.01346 0.98749 D52 -2.12737 0.00001 -0.05565 -0.00785 -0.06377 -2.19114 D53 1.08195 0.00003 -0.00424 0.00065 -0.00342 1.07854 D54 3.09933 0.00018 -0.00795 -0.00351 -0.01305 3.08628 D55 -1.05833 -0.00001 -0.00369 0.00000 -0.00365 -1.06198 D56 -0.94667 0.00001 0.00325 0.00121 0.00493 -0.94174 D57 1.07071 0.00016 -0.00046 -0.00295 -0.00471 1.06600 D58 -3.08695 -0.00004 0.00380 0.00056 0.00470 -3.08225 D59 -3.10339 0.00001 -0.00197 0.00064 -0.00094 -3.10433 D60 -1.08601 0.00016 -0.00569 -0.00353 -0.01058 -1.09659 D61 1.03951 -0.00004 -0.00143 -0.00002 -0.00117 1.03834 D62 -0.00364 -0.00006 0.00643 0.00179 0.00822 0.00458 D63 -2.09513 0.00036 0.00541 0.00542 0.00986 -2.08526 D64 2.11923 0.00014 0.00105 0.00144 0.00253 2.12176 D65 2.08692 -0.00045 0.00376 -0.00246 0.00228 2.08920 D66 -0.00456 -0.00002 0.00274 0.00117 0.00392 -0.00065 D67 -2.07339 -0.00024 -0.00162 -0.00281 -0.00341 -2.07681 D68 -2.12741 -0.00021 0.00466 0.00371 0.00834 -2.11907 D69 2.06429 0.00021 0.00364 0.00734 0.00998 2.07427 D70 -0.00454 0.00000 -0.00072 0.00336 0.00265 -0.00189 D71 2.31556 0.00030 0.06284 0.04889 0.10968 2.42524 D72 0.24794 0.00046 0.06421 0.05241 0.11472 0.36266 D73 -1.84134 0.00032 0.06472 0.04794 0.11196 -1.72938 D74 -2.30751 -0.00058 -0.06726 -0.05286 -0.11801 -2.42552 D75 -0.24039 -0.00042 -0.06865 -0.05441 -0.12113 -0.36152 D76 1.84916 -0.00039 -0.06565 -0.05309 -0.11803 1.73113 D77 -2.47715 -0.00068 -0.10416 -0.08926 -0.19213 -2.66928 D78 1.70056 -0.00062 -0.11000 -0.09349 -0.20463 1.49593 D79 -0.41192 -0.00078 -0.11244 -0.09079 -0.20270 -0.61462 D80 2.47398 0.00066 0.10593 0.09039 0.19504 2.66902 D81 -1.70448 0.00069 0.11090 0.09506 0.20709 -1.49739 D82 0.40866 0.00081 0.11416 0.09180 0.20541 0.61408 Item Value Threshold Converged? Maximum Force 0.001870 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.371107 0.001800 NO RMS Displacement 0.067696 0.001200 NO Predicted change in Energy=-4.994875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866725 0.592926 1.427200 2 6 0 -0.745460 1.247757 0.062797 3 6 0 -1.898604 0.694280 -0.834602 4 6 0 -1.829706 -0.857982 -0.865482 5 6 0 -0.639827 -1.345565 0.023845 6 6 0 -0.815244 -0.740619 1.406307 7 1 0 -1.021169 1.184345 2.323840 8 1 0 -0.775615 2.339416 0.119589 9 1 0 -2.854989 1.036240 -0.430506 10 1 0 -2.760304 -1.298586 -0.498011 11 1 0 -0.587623 -2.436745 0.049423 12 1 0 -0.924003 -1.368630 2.284822 13 1 0 -1.689972 -1.221260 -1.890531 14 1 0 -1.814125 1.108002 -1.846194 15 6 0 0.565650 0.794729 -0.599432 16 6 0 0.632262 -0.766916 -0.619931 17 6 0 2.590437 0.087579 0.138987 18 1 0 3.209019 0.100867 1.041182 19 1 0 3.232144 0.126288 -0.761352 20 8 0 1.704031 1.182686 0.172707 21 8 0 1.799412 -1.079071 0.141218 22 1 0 0.632357 1.216829 -1.612598 23 1 0 0.731661 -1.154826 -1.644671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518257 0.000000 3 C 2.488131 1.562499 0.000000 4 C 2.879037 2.543899 1.554096 0.000000 5 C 2.403879 2.595765 2.546059 1.563474 0.000000 6 C 1.334701 2.400735 2.873026 2.490770 1.519189 7 H 1.085170 2.278673 3.314486 3.872545 3.440327 8 H 2.183661 1.093552 2.208633 3.507823 3.688725 9 H 2.756954 2.176741 1.093116 2.197381 3.284262 10 H 3.296952 3.295142 2.197120 1.093243 2.184253 11 H 3.339921 3.687906 3.507633 2.207333 1.092727 12 H 2.141611 3.437259 3.864744 3.317450 2.278883 13 H 3.869928 3.286889 2.197227 1.096460 2.187028 14 H 3.446444 2.192219 1.096185 2.197073 3.300911 15 C 2.489911 1.537137 2.477487 2.922322 2.534267 16 C 2.878693 2.534392 2.930266 2.475858 1.538666 17 C 3.723820 3.532709 4.633299 4.630412 3.535784 18 H 4.123447 4.232080 5.473438 5.472066 4.235653 19 H 4.669929 4.214054 5.162612 5.157709 4.216047 20 O 2.920677 2.452820 3.772559 4.210637 3.450781 21 O 3.399648 3.449152 4.215724 3.772642 2.456560 22 H 3.446284 2.169398 2.698908 3.305265 3.295795 23 H 3.878900 3.296929 3.315675 2.693670 2.168250 6 7 8 9 10 6 C 0.000000 7 H 2.142372 0.000000 8 H 3.338238 2.500641 0.000000 9 H 3.269813 3.312288 2.514890 0.000000 10 H 2.778672 4.141543 4.189926 2.337720 0.000000 11 H 2.183985 4.298050 4.780375 4.175274 2.513093 12 H 1.085364 2.555122 4.296494 4.109150 3.334826 13 H 3.444606 4.898486 4.189874 2.930059 1.758040 14 H 3.872200 4.245444 2.541493 1.758613 2.916251 15 C 2.878741 3.348927 2.168419 3.433312 3.931186 16 C 2.490302 3.899620 3.489743 3.930416 3.436138 17 C 3.727020 4.361214 4.049871 5.556703 5.563961 18 H 4.127481 4.551223 4.662376 6.309753 6.321424 19 H 4.672432 5.359904 4.662202 6.163657 6.165149 20 O 3.401120 3.471901 2.736694 4.601085 5.151395 21 O 2.924282 4.224047 4.279870 5.144401 4.609536 22 H 3.878265 4.269748 2.498612 3.686671 4.368040 23 H 3.445715 4.928815 4.194547 4.374818 3.678223 11 12 13 14 15 11 H 0.000000 12 H 2.500206 0.000000 13 H 2.540867 4.247588 0.000000 14 H 4.202727 4.898093 2.332990 0.000000 15 C 3.491916 3.901039 3.289222 2.704789 0.000000 16 C 2.173588 3.349867 2.685819 3.317205 1.563200 17 C 4.059594 4.367659 4.914663 4.937852 2.268279 18 H 4.673066 4.559379 5.860296 5.880752 3.187548 19 H 4.670880 5.365400 5.226678 5.254092 2.753766 20 O 4.285693 4.228098 4.642754 4.056965 1.429203 21 O 2.747662 3.477912 4.040301 4.668056 2.362596 22 H 4.195149 4.929172 3.378571 2.460018 1.099602 23 H 2.500757 4.269409 2.434989 3.412042 2.218299 16 17 18 19 20 16 C 0.000000 17 C 2.267282 0.000000 18 H 3.186223 1.093972 0.000000 19 H 2.752672 1.106299 1.802861 0.000000 20 O 2.361761 1.409295 2.046844 2.079320 0.000000 21 O 1.427946 1.409538 2.046748 2.078520 2.263986 22 H 2.218250 2.859604 3.863561 2.944960 2.082538 23 H 1.100203 2.860079 3.863660 2.945152 3.116461 21 22 23 21 O 0.000000 22 H 3.115934 0.000000 23 H 2.082122 2.373950 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 -0.802075 0.671866 1.471330 2 6 0 -0.753545 1.296847 0.088526 3 6 0 -1.989610 0.775639 -0.712655 4 6 0 -1.985128 -0.778446 -0.716325 5 6 0 -0.754587 -1.298907 0.095672 6 6 0 -0.805501 -0.662828 1.474347 7 1 0 -0.867686 1.284956 2.364308 8 1 0 -0.735929 2.389656 0.124780 9 1 0 -2.899929 1.163906 -0.248467 10 1 0 -2.903625 -1.173668 -0.274348 11 1 0 -0.744266 -2.390688 0.139978 12 1 0 -0.875561 -1.270144 2.371160 13 1 0 -1.934338 -1.165294 -1.741017 14 1 0 -1.961904 1.167528 -1.736021 15 6 0 0.487231 0.778404 -0.656109 16 6 0 0.489809 -0.784778 -0.649071 17 6 0 2.530184 0.001449 -0.049666 18 1 0 3.212292 0.005171 0.805605 19 1 0 3.106281 -0.002334 -0.994121 20 8 0 1.692938 1.132648 0.024628 21 8 0 1.695451 -1.131320 0.033105 22 1 0 0.497447 1.179367 -1.679949 23 1 0 0.499441 -1.194561 -1.670066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0711153 1.1341030 1.0305224 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.9587503332 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= 225 RedAO= T EigKep= 8.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000180 0.009123 -0.000179 Ang= 1.05 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=329172976. 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) = -500.603711008 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0092 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 -0.001124727 0.002932494 -0.003964134 2 6 -0.002803013 -0.001054064 0.003070120 3 6 0.001453783 0.001457528 0.001576980 4 6 0.001875430 -0.001543867 0.000931965 5 6 -0.003623077 0.002554948 0.003870456 6 6 -0.000796099 -0.003644202 -0.003500214 7 1 0.001207813 0.000056769 0.000351335 8 1 -0.000691863 -0.000082965 -0.000187428 9 1 -0.000079312 -0.000077473 -0.000184253 10 1 0.000346555 -0.000133241 0.000261050 11 1 -0.000189623 -0.000358853 -0.000236352 12 1 0.001354595 0.000022474 0.000307679 13 1 -0.000103406 0.000026341 -0.000225089 14 1 0.000287503 0.000232778 -0.000137031 15 6 0.002347670 -0.001999056 0.000896825 16 6 0.001041175 0.001394272 -0.000042206 17 6 -0.000334532 -0.000090328 0.002210816 18 1 0.000151915 0.000042939 -0.000283208 19 1 -0.000655262 0.000052966 -0.000264089 20 8 -0.000917433 0.001016140 -0.002093095 21 8 -0.000907117 -0.001075215 -0.001728609 22 1 0.001014847 -0.000395242 -0.000437106 23 1 0.001144177 0.000664857 -0.000194412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964134 RMS 0.001505251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003813050 RMS 0.000677712 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.56D-04 DEPred=-4.99D-04 R= 7.14D-01 TightC=F SS= 1.41D+00 RLast= 6.10D-01 DXNew= 2.4000D+00 1.8307D+00 Trust test= 7.14D-01 RLast= 6.10D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00453 0.00621 0.01179 0.02116 0.02216 Eigenvalues --- 0.02481 0.02660 0.03038 0.03468 0.03951 Eigenvalues --- 0.04695 0.04749 0.04824 0.05145 0.05159 Eigenvalues --- 0.05274 0.05316 0.05973 0.06926 0.07115 Eigenvalues --- 0.07708 0.07856 0.07917 0.08017 0.08837 Eigenvalues --- 0.09116 0.09436 0.10030 0.10181 0.10899 Eigenvalues --- 0.11695 0.12125 0.12332 0.15965 0.16099 Eigenvalues --- 0.17173 0.18954 0.21088 0.22638 0.24985 Eigenvalues --- 0.25441 0.28201 0.29695 0.33176 0.33268 Eigenvalues --- 0.33823 0.33839 0.33869 0.34036 0.34392 Eigenvalues --- 0.34945 0.35020 0.35153 0.35173 0.35834 Eigenvalues --- 0.35909 0.39088 0.39790 0.41108 0.42652 Eigenvalues --- 0.42967 0.45880 0.54431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.36548000D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.81382 -1.26248 1.44866 Iteration 1 RMS(Cart)= 0.04316345 RMS(Int)= 0.00187753 Iteration 2 RMS(Cart)= 0.00201123 RMS(Int)= 0.00100480 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00100479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86909 -0.00343 -0.00897 -0.00237 -0.01143 2.85766 R2 2.52222 0.00206 0.00159 0.00310 0.00446 2.52668 R3 2.05067 0.00015 0.00005 0.00053 0.00057 2.05125 R4 2.95270 -0.00222 -0.00818 -0.00200 -0.01033 2.94236 R5 2.06651 -0.00007 0.00011 -0.00040 -0.00029 2.06622 R6 2.90477 0.00191 0.01529 -0.00315 0.01239 2.91716 R7 2.93682 0.00096 0.00343 -0.00088 0.00203 2.93884 R8 2.06569 -0.00002 -0.00008 0.00013 0.00005 2.06574 R9 2.07149 0.00024 0.00085 -0.00005 0.00080 2.07229 R10 2.95454 -0.00233 -0.01019 -0.00161 -0.01199 2.94255 R11 2.06593 -0.00015 -0.00030 0.00018 -0.00012 2.06581 R12 2.07201 0.00019 0.00034 -0.00018 0.00016 2.07217 R13 2.87085 -0.00381 -0.01035 -0.00277 -0.01321 2.85764 R14 2.06496 0.00034 0.00178 -0.00066 0.00112 2.06607 R15 2.90766 0.00148 0.01571 -0.00593 0.01004 2.91770 R16 2.05104 0.00010 -0.00005 0.00024 0.00019 2.05123 R17 2.95402 -0.00150 -0.00933 -0.00080 -0.00967 2.94435 R18 2.70080 -0.00164 -0.00571 -0.00123 -0.00708 2.69372 R19 2.07795 0.00031 0.00105 -0.00036 0.00070 2.07864 R20 2.69843 -0.00142 -0.00342 -0.00149 -0.00491 2.69351 R21 2.07908 0.00005 0.00038 -0.00077 -0.00039 2.07869 R22 2.06731 -0.00015 0.00279 -0.00072 0.00207 2.06938 R23 2.09060 -0.00016 -0.00201 0.00001 -0.00199 2.08861 R24 2.66318 0.00010 0.00212 0.00025 0.00257 2.66575 R25 2.66364 0.00026 0.00202 0.00020 0.00250 2.66614 A1 1.99740 0.00030 0.00179 -0.00061 0.00125 1.99865 A2 2.11629 -0.00001 0.00265 -0.00026 0.00317 2.11947 A3 2.16875 -0.00028 -0.00540 0.00089 -0.00373 2.16503 A4 1.88012 0.00008 0.01153 -0.00063 0.01095 1.89106 A5 1.96241 0.00029 0.00179 0.00086 0.00275 1.96516 A6 1.90517 -0.00063 -0.01143 0.00000 -0.01155 1.89361 A7 1.94238 -0.00028 -0.00419 -0.00051 -0.00495 1.93743 A8 1.85215 0.00034 -0.00100 0.00070 0.00001 1.85216 A9 1.91783 0.00019 0.00307 -0.00043 0.00253 1.92036 A10 1.90975 -0.00005 0.00112 -0.00092 0.00035 1.91010 A11 1.89924 0.00015 0.00435 0.00141 0.00572 1.90496 A12 1.91712 -0.00018 -0.00407 0.00002 -0.00409 1.91303 A13 1.93756 -0.00009 -0.00067 -0.00003 -0.00070 1.93686 A14 1.93395 0.00017 -0.00025 -0.00032 -0.00064 1.93330 A15 1.86555 0.00000 -0.00052 -0.00009 -0.00060 1.86495 A16 1.91126 0.00006 -0.00174 0.00088 -0.00074 1.91052 A17 1.93706 0.00015 -0.00068 -0.00014 -0.00079 1.93628 A18 1.93387 -0.00008 0.00084 -0.00120 -0.00041 1.93347 A19 1.90810 -0.00028 -0.00449 0.00153 -0.00298 1.90512 A20 1.90864 0.00011 0.00523 -0.00103 0.00416 1.91280 A21 1.86418 0.00005 0.00089 -0.00005 0.00084 1.86501 A22 1.88132 0.00034 0.00939 -0.00075 0.00866 1.88999 A23 1.94023 -0.00017 -0.00320 0.00076 -0.00268 1.93755 A24 1.84827 0.00019 0.00330 0.00051 0.00412 1.85239 A25 1.96260 0.00013 0.00147 0.00124 0.00282 1.96542 A26 1.90334 -0.00037 -0.01010 0.00093 -0.00923 1.89411 A27 1.92393 -0.00012 -0.00079 -0.00269 -0.00359 1.92034 A28 2.00045 -0.00015 -0.00094 -0.00060 -0.00156 1.99889 A29 2.16709 0.00000 -0.00404 0.00118 -0.00216 2.16493 A30 2.11500 0.00017 0.00419 -0.00056 0.00432 2.11932 A31 1.91391 -0.00017 -0.00202 0.00081 -0.00133 1.91258 A32 1.94619 -0.00047 0.00014 0.00009 -0.00111 1.94508 A33 1.91300 0.00087 0.00083 0.00406 0.00499 1.91799 A34 1.81762 0.00073 0.00742 0.00033 0.00945 1.82707 A35 1.94853 -0.00064 -0.00168 -0.00300 -0.00472 1.94381 A36 1.92332 -0.00037 -0.00452 -0.00258 -0.00733 1.91599 A37 1.91238 0.00010 0.00010 -0.00020 -0.00029 1.91209 A38 1.95037 -0.00067 -0.00304 -0.00019 -0.00456 1.94581 A39 1.90901 0.00096 0.00569 0.00241 0.00820 1.91721 A40 1.81958 0.00059 0.00535 0.00097 0.00809 1.82767 A41 1.94797 -0.00072 -0.00270 -0.00125 -0.00400 1.94397 A42 1.92363 -0.00032 -0.00562 -0.00187 -0.00778 1.91584 A43 1.92064 0.00021 -0.00346 0.00176 -0.00157 1.91907 A44 1.90337 0.00033 0.00111 0.00306 0.00276 1.90613 A45 1.90294 0.00039 0.00124 0.00335 0.00320 1.90614 A46 1.93598 -0.00079 -0.00568 -0.00429 -0.01142 1.92456 A47 1.93453 -0.00066 -0.00453 -0.00469 -0.01070 1.92383 A48 1.86518 0.00058 0.01167 0.00100 0.01843 1.88361 A49 1.85160 -0.00069 0.01911 -0.00196 0.02348 1.87508 A50 1.85139 -0.00073 0.01974 -0.00264 0.02368 1.87506 D1 1.01110 -0.00018 -0.00801 0.00105 -0.00691 1.00420 D2 -3.12565 -0.00029 -0.00393 0.00052 -0.00363 -3.12928 D3 -0.99271 -0.00030 -0.00685 0.00056 -0.00672 -0.99942 D4 -2.09083 -0.00055 -0.05721 0.00033 -0.05657 -2.14739 D5 0.05561 -0.00066 -0.05313 -0.00019 -0.05329 0.00232 D6 2.18855 -0.00068 -0.05605 -0.00016 -0.05638 2.13217 D7 0.00410 -0.00006 -0.00506 0.00098 -0.00406 0.00004 D8 -3.09920 -0.00045 -0.05236 0.00034 -0.05213 3.13186 D9 3.10467 0.00033 0.04541 0.00169 0.04726 -3.13125 D10 0.00137 -0.00005 -0.00189 0.00105 -0.00081 0.00056 D11 -0.96624 0.00030 0.01883 -0.00264 0.01612 -0.95012 D12 1.15357 0.00025 0.02145 -0.00236 0.01905 1.17262 D13 -3.09288 0.00024 0.02100 -0.00165 0.01930 -3.07357 D14 -3.12490 0.00007 0.01143 -0.00296 0.00840 -3.11650 D15 -1.00509 0.00002 0.01404 -0.00268 0.01133 -0.99376 D16 1.03165 0.00000 0.01360 -0.00197 0.01158 1.04323 D17 1.07243 -0.00022 0.01065 -0.00259 0.00807 1.08050 D18 -3.09094 -0.00026 0.01326 -0.00231 0.01100 -3.07995 D19 -1.05421 -0.00028 0.01282 -0.00160 0.01125 -1.04296 D20 0.93799 0.00022 0.01111 -0.00080 0.01061 0.94860 D21 -1.06587 -0.00030 0.00319 -0.00174 0.00052 -1.06535 D22 3.08280 -0.00012 0.00824 -0.00135 0.00711 3.08991 D23 -1.08380 0.00026 0.00382 -0.00043 0.00350 -1.08029 D24 -3.08765 -0.00027 -0.00410 -0.00138 -0.00659 -3.09424 D25 1.06102 -0.00008 0.00095 -0.00099 0.00000 1.06102 D26 3.09754 0.00028 0.00775 0.00000 0.00803 3.10557 D27 1.09368 -0.00024 -0.00017 -0.00095 -0.00206 1.09162 D28 -1.04083 -0.00006 0.00488 -0.00055 0.00453 -1.03630 D29 0.01071 0.00012 -0.01440 0.00195 -0.01245 -0.00175 D30 2.11893 -0.00010 -0.02153 0.00435 -0.01716 2.10177 D31 -2.09615 0.00001 -0.02032 0.00343 -0.01688 -2.11304 D32 -2.08580 0.00002 -0.02013 0.00081 -0.01935 -2.10516 D33 0.02242 -0.00019 -0.02727 0.00321 -0.02406 -0.00164 D34 2.09052 -0.00009 -0.02605 0.00229 -0.02378 2.06674 D35 2.12720 -0.00003 -0.01889 0.00115 -0.01774 2.10945 D36 -2.04777 -0.00025 -0.02602 0.00355 -0.02245 -2.07022 D37 0.02034 -0.00014 -0.02481 0.00263 -0.02217 -0.00184 D38 0.94877 -0.00017 0.00399 -0.00024 0.00381 0.95257 D39 3.10710 0.00012 0.01015 0.00130 0.01152 3.11861 D40 -1.08643 0.00000 0.00943 -0.00121 0.00822 -1.07821 D41 -1.17695 -0.00021 0.00870 -0.00160 0.00713 -1.16982 D42 0.98139 0.00007 0.01486 -0.00006 0.01484 0.99622 D43 3.07105 -0.00004 0.01414 -0.00257 0.01154 3.08259 D44 3.07089 -0.00017 0.00725 -0.00182 0.00546 3.07635 D45 -1.05397 0.00012 0.01341 -0.00028 0.01317 -1.04080 D46 1.03569 0.00000 0.01268 -0.00279 0.00987 1.04557 D47 -1.01146 0.00024 0.00771 -0.00079 0.00691 -1.00455 D48 2.09310 0.00060 0.05383 -0.00014 0.05344 2.14654 D49 3.12703 0.00013 0.00414 -0.00204 0.00234 3.12937 D50 -0.05160 0.00049 0.05026 -0.00138 0.04887 -0.00273 D51 0.98749 0.00045 0.01123 -0.00011 0.01154 0.99903 D52 -2.19114 0.00082 0.05735 0.00054 0.05807 -2.13307 D53 1.07854 -0.00001 0.00410 -0.00140 0.00257 1.08110 D54 3.08628 0.00038 0.00893 -0.00044 0.00964 3.09592 D55 -1.06198 0.00020 0.00370 -0.00127 0.00240 -1.05958 D56 -0.94174 -0.00033 -0.00358 -0.00124 -0.00516 -0.94690 D57 1.06600 0.00006 0.00125 -0.00029 0.00191 1.06791 D58 -3.08225 -0.00012 -0.00398 -0.00111 -0.00533 -3.08758 D59 -3.10433 -0.00016 0.00179 -0.00165 -0.00017 -3.10450 D60 -1.09659 0.00023 0.00662 -0.00070 0.00690 -1.08968 D61 1.03834 0.00005 0.00139 -0.00152 -0.00033 1.03801 D62 0.00458 -0.00016 -0.00679 0.00114 -0.00565 -0.00107 D63 -2.08526 0.00025 -0.00626 0.00093 -0.00466 -2.08993 D64 2.12176 0.00065 -0.00133 0.00322 0.00186 2.12362 D65 2.08920 -0.00038 -0.00350 0.00183 -0.00236 2.08683 D66 -0.00065 0.00002 -0.00297 0.00162 -0.00138 -0.00202 D67 -2.07681 0.00042 0.00196 0.00391 0.00514 -2.07166 D68 -2.11907 -0.00072 -0.00536 -0.00256 -0.00790 -2.12697 D69 2.07427 -0.00032 -0.00483 -0.00277 -0.00692 2.06736 D70 -0.00189 0.00009 0.00010 -0.00048 -0.00040 -0.00228 D71 2.42524 -0.00046 -0.07177 0.00144 -0.06893 2.35632 D72 0.36266 -0.00046 -0.07382 0.00024 -0.07232 0.29034 D73 -1.72938 0.00007 -0.07373 0.00488 -0.06841 -1.79779 D74 -2.42552 0.00032 0.07693 -0.00305 0.07242 -2.35310 D75 -0.36152 0.00045 0.07865 -0.00282 0.07453 -0.28698 D76 1.73113 -0.00023 0.07562 -0.00469 0.07047 1.80160 D77 -2.66928 -0.00025 0.12088 -0.00884 0.11119 -2.55809 D78 1.49593 -0.00022 0.12798 -0.01032 0.11857 1.61450 D79 -0.61462 0.00070 0.12961 -0.00273 0.12684 -0.48778 D80 2.66902 0.00022 -0.12287 0.00959 -0.11239 2.55663 D81 -1.49739 0.00031 -0.12917 0.01101 -0.11901 -1.61640 D82 0.61408 -0.00069 -0.13152 0.00367 -0.12775 0.48633 Item Value Threshold Converged? Maximum Force 0.003813 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.225534 0.001800 NO RMS Displacement 0.043144 0.001200 NO Predicted change in Energy=-1.408019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839577 0.593854 1.411661 2 6 0 -0.753361 1.246871 0.050447 3 6 0 -1.910249 0.693746 -0.832735 4 6 0 -1.846473 -0.859945 -0.855747 5 6 0 -0.645630 -1.342847 0.009955 6 6 0 -0.784034 -0.741886 1.390690 7 1 0 -0.928993 1.184228 2.318145 8 1 0 -0.789357 2.338310 0.105053 9 1 0 -2.865712 1.040216 -0.430231 10 1 0 -2.769454 -1.294716 -0.463167 11 1 0 -0.590937 -2.434607 0.030263 12 1 0 -0.823469 -1.365694 2.278123 13 1 0 -1.732220 -1.229450 -1.881818 14 1 0 -1.826014 1.101480 -1.847235 15 6 0 0.557532 0.794385 -0.627640 16 6 0 0.622131 -0.762154 -0.652953 17 6 0 2.572684 0.085051 0.186490 18 1 0 3.097295 0.090455 1.147700 19 1 0 3.302865 0.129710 -0.642005 20 8 0 1.699140 1.191153 0.128161 21 8 0 1.794970 -1.088024 0.088577 22 1 0 0.618478 1.214665 -1.642324 23 1 0 0.713988 -1.143054 -1.680801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512206 0.000000 3 C 2.488701 1.557032 0.000000 4 C 2.875502 2.540620 1.555169 0.000000 5 C 2.398584 2.592273 2.541082 1.557131 0.000000 6 C 1.337059 2.398405 2.876286 2.487809 1.512196 7 H 1.085472 2.275353 3.336388 3.885100 3.434260 8 H 2.180108 1.093397 2.200099 3.502779 3.685189 9 H 2.774352 2.176186 1.093143 2.197845 3.286566 10 H 3.287264 3.284524 2.197452 1.093178 2.176416 11 H 3.337913 3.685114 3.503133 2.200215 1.093318 12 H 2.142626 3.434087 3.885849 3.335185 2.275244 13 H 3.868883 3.289981 2.197943 1.096545 2.184569 14 H 3.442549 2.184701 1.096609 2.197875 3.288950 15 C 2.480096 1.543692 2.478333 2.927128 2.534144 16 C 2.870188 2.534350 2.926588 2.478849 1.543978 17 C 3.661072 3.525749 4.637458 4.637696 3.525280 18 H 3.977694 4.167591 5.418633 5.418294 4.166330 19 H 4.646805 4.263860 5.247006 5.247931 4.264281 20 O 2.906755 2.454365 3.768080 4.212654 3.454428 21 O 3.394128 3.456468 4.213332 3.768803 2.455126 22 H 3.440662 2.179094 2.705781 3.316427 3.296795 23 H 3.872175 3.295765 3.313559 2.704964 2.178792 6 7 8 9 10 6 C 0.000000 7 H 2.142686 0.000000 8 H 3.337738 2.499837 0.000000 9 H 3.290140 3.365292 2.506557 0.000000 10 H 2.772057 4.155498 4.176426 2.337148 0.000000 11 H 2.180218 4.294724 4.777625 4.178642 2.507740 12 H 1.085463 2.552419 4.294537 4.158646 3.362524 13 H 3.441814 4.910266 4.191129 2.922891 1.758603 14 H 3.868834 4.261677 2.532949 1.758586 2.923607 15 C 2.869422 3.322557 2.175926 3.437733 3.931950 16 C 2.480763 3.875798 3.489950 3.932327 3.438384 17 C 3.660802 4.244277 4.048102 5.555973 5.555560 18 H 3.977003 4.333276 4.609342 6.240943 6.239578 19 H 4.646963 5.270969 4.709808 6.239007 6.239714 20 O 3.390689 3.420989 2.740278 4.601354 5.147577 21 O 2.909737 4.189759 4.291711 5.149808 4.602294 22 H 3.872248 4.252166 2.509562 3.693126 4.377840 23 H 3.440794 4.909908 4.191565 4.375483 3.693238 11 12 13 14 15 11 H 0.000000 12 H 2.499904 0.000000 13 H 2.531992 4.260223 0.000000 14 H 4.189788 4.910257 2.333073 0.000000 15 C 3.489729 3.875121 3.303307 2.694997 0.000000 16 C 2.176101 3.323435 2.696561 3.300433 1.558084 17 C 4.047417 4.244225 4.953586 4.951536 2.286219 18 H 4.607349 4.332508 5.851867 5.850708 3.177695 19 H 4.710559 5.271624 5.360647 5.357454 2.824686 20 O 4.289542 4.186092 4.655488 4.041899 1.425458 21 O 2.740299 3.424535 4.042713 4.653259 2.363827 22 H 4.192543 4.909926 3.399535 2.455675 1.099970 23 H 2.509718 4.252814 2.455974 3.393706 2.210722 16 17 18 19 20 16 C 0.000000 17 C 2.286280 0.000000 18 H 3.177378 1.095067 0.000000 19 H 2.825222 1.105243 1.801900 0.000000 20 O 2.363366 1.410653 2.050813 2.071654 0.000000 21 O 1.425345 1.410862 2.051002 2.071322 2.281534 22 H 2.210585 2.905084 3.897771 3.063283 2.074368 23 H 1.099998 2.906848 3.898989 3.066155 3.113099 21 22 23 21 O 0.000000 22 H 3.111676 0.000000 23 H 2.074186 2.359966 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 -0.760961 0.670377 1.472563 2 6 0 -0.758692 1.296130 0.095902 3 6 0 -2.003990 0.776321 -0.680872 4 6 0 -2.004103 -0.778845 -0.677521 5 6 0 -0.757630 -1.296141 0.099245 6 6 0 -0.760442 -0.666681 1.474203 7 1 0 -0.753577 1.279206 2.371185 8 1 0 -0.746749 2.388893 0.131156 9 1 0 -2.909421 1.168679 -0.210541 10 1 0 -2.909046 -1.168459 -0.203898 11 1 0 -0.744934 -2.388728 0.137167 12 1 0 -0.753093 -1.273211 2.374369 13 1 0 -1.987593 -1.170077 -1.701765 14 1 0 -1.985541 1.162990 -1.706883 15 6 0 0.474335 0.778529 -0.675278 16 6 0 0.474744 -0.779555 -0.674228 17 6 0 2.518675 0.000560 -0.010267 18 1 0 3.118751 0.000599 0.905745 19 1 0 3.180997 0.001020 -0.895079 20 8 0 1.687945 1.140610 -0.021078 21 8 0 1.689576 -1.140923 -0.022151 22 1 0 0.470073 1.178690 -1.699869 23 1 0 0.468352 -1.181274 -1.698228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0720517 1.1396501 1.0330144 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4246671461 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= 225 RedAO= T EigKep= 8.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000714 -0.006404 0.000036 Ang= -0.74 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=329172976. 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) = -500.603797412 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0092 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 -0.000114402 0.000252004 -0.000557387 2 6 -0.000640345 -0.000050884 0.000728872 3 6 0.000246832 0.000232219 0.000127716 4 6 0.000222144 -0.000276803 0.000043872 5 6 -0.000698191 0.000156774 0.000770340 6 6 -0.000013398 -0.000298936 -0.000495202 7 1 0.000118975 -0.000011638 -0.000022243 8 1 0.000013969 0.000010273 -0.000014098 9 1 0.000019231 0.000019346 0.000008364 10 1 0.000076265 -0.000071513 0.000011330 11 1 -0.000002967 -0.000050286 -0.000001978 12 1 0.000149744 0.000019259 0.000000637 13 1 -0.000005504 -0.000051625 -0.000058074 14 1 0.000015081 0.000070683 0.000004621 15 6 0.001284688 -0.000708030 -0.000787307 16 6 0.000947593 0.000753376 -0.000833884 17 6 0.000486336 0.000013584 -0.002547605 18 1 -0.000141240 0.000005228 -0.000230133 19 1 0.000330705 0.000050702 -0.000093264 20 8 -0.001018669 -0.000552347 0.002047493 21 8 -0.001133907 0.000452629 0.002142076 22 1 -0.000079338 -0.000119624 -0.000129078 23 1 -0.000063604 0.000155606 -0.000115067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002547605 RMS 0.000621361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957863 RMS 0.000215362 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.64D-05 DEPred=-1.41D-04 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 3.0789D+00 1.1611D+00 Trust test= 6.14D-01 RLast= 3.87D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00462 0.00601 0.01173 0.01622 0.02116 Eigenvalues --- 0.02215 0.02665 0.03033 0.03450 0.03958 Eigenvalues --- 0.04684 0.04743 0.04810 0.05142 0.05189 Eigenvalues --- 0.05291 0.05341 0.05949 0.06895 0.07193 Eigenvalues --- 0.07848 0.07862 0.07992 0.08438 0.08620 Eigenvalues --- 0.09044 0.09450 0.10042 0.10239 0.10918 Eigenvalues --- 0.11834 0.12195 0.12227 0.15991 0.16013 Eigenvalues --- 0.17166 0.18992 0.21033 0.22177 0.24169 Eigenvalues --- 0.25406 0.28213 0.28605 0.29971 0.33197 Eigenvalues --- 0.33823 0.33830 0.33867 0.33874 0.34351 Eigenvalues --- 0.34933 0.35002 0.35155 0.35170 0.35815 Eigenvalues --- 0.35946 0.38517 0.39452 0.39857 0.41147 Eigenvalues --- 0.43066 0.45783 0.50326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-4.44875499D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83617 0.65769 -1.77443 1.28056 Iteration 1 RMS(Cart)= 0.01275350 RMS(Int)= 0.00069286 Iteration 2 RMS(Cart)= 0.00024694 RMS(Int)= 0.00066690 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00066690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85766 -0.00059 -0.00130 -0.00147 -0.00285 2.85481 R2 2.52668 0.00002 -0.00103 0.00178 0.00057 2.52724 R3 2.05125 -0.00003 -0.00023 0.00029 0.00006 2.05130 R4 2.94236 -0.00029 -0.00020 -0.00123 -0.00152 2.94085 R5 2.06622 0.00001 0.00014 -0.00023 -0.00009 2.06613 R6 2.91716 0.00051 0.00728 -0.00557 0.00187 2.91903 R7 2.93884 0.00022 0.00165 -0.00034 0.00097 2.93982 R8 2.06574 -0.00001 0.00001 0.00003 0.00004 2.06578 R9 2.07229 0.00002 0.00021 -0.00007 0.00014 2.07243 R10 2.94255 -0.00031 -0.00024 -0.00123 -0.00159 2.94096 R11 2.06581 -0.00003 -0.00020 0.00014 -0.00006 2.06574 R12 2.07217 0.00007 0.00047 -0.00026 0.00021 2.07238 R13 2.85764 -0.00060 -0.00087 -0.00198 -0.00292 2.85472 R14 2.06607 0.00005 0.00051 -0.00035 0.00015 2.06623 R15 2.91770 0.00045 0.00659 -0.00580 0.00097 2.91866 R16 2.05123 -0.00002 -0.00008 0.00007 -0.00001 2.05121 R17 2.94435 -0.00071 -0.00155 0.00022 -0.00101 2.94334 R18 2.69372 -0.00029 0.00018 -0.00044 -0.00035 2.69338 R19 2.07864 0.00007 0.00040 -0.00013 0.00026 2.07891 R20 2.69351 -0.00029 0.00031 -0.00046 -0.00017 2.69334 R21 2.07869 0.00005 0.00062 -0.00044 0.00018 2.07887 R22 2.06938 -0.00027 -0.00080 -0.00063 -0.00144 2.06794 R23 2.08861 0.00029 0.00051 0.00033 0.00084 2.08945 R24 2.66575 -0.00019 -0.00056 0.00018 -0.00024 2.66550 R25 2.66614 -0.00015 -0.00059 0.00009 -0.00033 2.66581 A1 1.99865 0.00006 0.00137 -0.00079 0.00064 1.99929 A2 2.11947 -0.00003 -0.00110 0.00034 -0.00010 2.11937 A3 2.16503 -0.00002 -0.00164 0.00041 -0.00057 2.16446 A4 1.89106 0.00006 -0.00031 0.00039 0.00010 1.89116 A5 1.96516 0.00000 0.00118 -0.00034 0.00091 1.96607 A6 1.89361 -0.00003 -0.00012 -0.00033 -0.00053 1.89309 A7 1.93743 0.00000 0.00188 -0.00138 0.00034 1.93777 A8 1.85216 -0.00002 -0.00144 0.00092 -0.00032 1.85185 A9 1.92036 -0.00001 -0.00135 0.00083 -0.00058 1.91978 A10 1.91010 -0.00003 0.00090 -0.00089 0.00013 1.91022 A11 1.90496 0.00000 -0.00109 0.00119 0.00007 1.90503 A12 1.91303 -0.00003 0.00022 -0.00007 0.00012 1.91315 A13 1.93686 0.00000 -0.00054 0.00011 -0.00044 1.93642 A14 1.93330 0.00007 0.00070 -0.00045 0.00021 1.93351 A15 1.86495 -0.00001 -0.00026 0.00016 -0.00009 1.86486 A16 1.91052 -0.00010 -0.00034 0.00017 -0.00009 1.91043 A17 1.93628 0.00007 0.00069 -0.00042 0.00029 1.93656 A18 1.93347 0.00006 0.00056 -0.00067 -0.00014 1.93332 A19 1.90512 -0.00004 -0.00085 0.00072 -0.00014 1.90498 A20 1.91280 0.00004 0.00028 -0.00006 0.00020 1.91300 A21 1.86501 -0.00003 -0.00038 0.00027 -0.00011 1.86490 A22 1.88999 0.00013 0.00130 -0.00001 0.00129 1.89128 A23 1.93755 -0.00004 0.00116 -0.00058 0.00042 1.93797 A24 1.85239 -0.00004 -0.00228 0.00125 -0.00083 1.85156 A25 1.96542 -0.00002 0.00018 0.00032 0.00058 1.96600 A26 1.89411 -0.00005 -0.00053 -0.00006 -0.00063 1.89348 A27 1.92034 0.00000 0.00001 -0.00085 -0.00091 1.91943 A28 1.99889 0.00000 0.00062 -0.00054 0.00007 1.99897 A29 2.16493 0.00000 -0.00126 0.00044 -0.00024 2.16469 A30 2.11932 0.00001 -0.00052 0.00008 0.00013 2.11945 A31 1.91258 -0.00005 -0.00073 0.00064 -0.00018 1.91240 A32 1.94508 -0.00022 -0.00005 0.00019 -0.00074 1.94433 A33 1.91799 -0.00001 -0.00187 0.00321 0.00140 1.91939 A34 1.82707 0.00009 -0.00202 -0.00042 -0.00131 1.82576 A35 1.94381 0.00007 0.00172 -0.00220 -0.00051 1.94330 A36 1.91599 0.00013 0.00301 -0.00165 0.00120 1.91719 A37 1.91209 0.00007 0.00080 -0.00047 0.00021 1.91231 A38 1.94581 -0.00024 -0.00011 -0.00026 -0.00126 1.94455 A39 1.91721 -0.00003 -0.00073 0.00263 0.00196 1.91917 A40 1.82767 0.00001 -0.00298 -0.00007 -0.00189 1.82578 A41 1.94397 0.00004 0.00035 -0.00093 -0.00061 1.94336 A42 1.91584 0.00015 0.00264 -0.00107 0.00138 1.91722 A43 1.91907 -0.00009 0.00066 0.00088 0.00161 1.92069 A44 1.90613 -0.00040 0.00178 -0.00121 -0.00036 1.90577 A45 1.90614 -0.00038 0.00163 -0.00109 -0.00037 1.90578 A46 1.92456 0.00050 0.00184 0.00127 0.00214 1.92670 A47 1.92383 0.00056 0.00248 0.00104 0.00254 1.92637 A48 1.88361 -0.00021 -0.00862 -0.00097 -0.00575 1.87785 A49 1.87508 -0.00025 -0.01282 -0.00076 -0.00939 1.86569 A50 1.87506 -0.00020 -0.01242 -0.00121 -0.00933 1.86573 D1 1.00420 0.00000 -0.00163 0.00102 -0.00057 1.00362 D2 -3.12928 0.00004 0.00138 -0.00069 0.00054 -3.12874 D3 -0.99942 0.00001 0.00040 -0.00009 0.00002 -0.99940 D4 -2.14739 -0.00007 -0.00030 -0.00316 -0.00323 -2.15063 D5 0.00232 -0.00004 0.00272 -0.00487 -0.00212 0.00019 D6 2.13217 -0.00007 0.00173 -0.00427 -0.00264 2.12954 D7 0.00004 -0.00003 0.00003 -0.00001 0.00004 0.00008 D8 3.13186 -0.00009 0.00029 -0.00368 -0.00347 3.12839 D9 -3.13125 0.00004 -0.00166 0.00430 0.00278 -3.12848 D10 0.00056 -0.00002 -0.00139 0.00062 -0.00074 -0.00017 D11 -0.95012 0.00005 0.00047 -0.00090 -0.00046 -0.95058 D12 1.17262 0.00003 -0.00029 -0.00058 -0.00088 1.17175 D13 -3.07357 0.00000 -0.00112 0.00026 -0.00088 -3.07445 D14 -3.11650 0.00001 -0.00203 0.00017 -0.00190 -3.11840 D15 -0.99376 -0.00001 -0.00279 0.00050 -0.00232 -0.99607 D16 1.04323 -0.00004 -0.00362 0.00133 -0.00231 1.04092 D17 1.08050 0.00003 -0.00057 -0.00063 -0.00119 1.07930 D18 -3.07995 0.00002 -0.00134 -0.00030 -0.00161 -3.08155 D19 -1.04296 -0.00002 -0.00216 0.00053 -0.00161 -1.04457 D20 0.94860 -0.00001 -0.00144 0.00046 -0.00079 0.94781 D21 -1.06535 0.00004 0.00149 0.00048 0.00135 -1.06400 D22 3.08991 0.00003 -0.00100 0.00023 -0.00063 3.08928 D23 -1.08029 -0.00005 -0.00026 -0.00030 -0.00049 -1.08078 D24 -3.09424 0.00000 0.00267 -0.00028 0.00166 -3.09259 D25 1.06102 -0.00001 0.00018 -0.00053 -0.00032 1.06069 D26 3.10557 -0.00004 -0.00092 0.00035 -0.00039 3.10518 D27 1.09162 0.00002 0.00201 0.00037 0.00176 1.09338 D28 -1.03630 0.00001 -0.00048 0.00012 -0.00023 -1.03653 D29 -0.00175 0.00003 0.00219 -0.00013 0.00206 0.00031 D30 2.10177 -0.00004 0.00137 0.00061 0.00200 2.10377 D31 -2.11304 0.00001 0.00170 0.00025 0.00196 -2.11108 D32 -2.10516 0.00005 0.00329 -0.00110 0.00217 -2.10299 D33 -0.00164 -0.00002 0.00247 -0.00036 0.00211 0.00047 D34 2.06674 0.00003 0.00280 -0.00072 0.00207 2.06881 D35 2.10945 0.00001 0.00350 -0.00108 0.00242 2.11187 D36 -2.07022 -0.00005 0.00269 -0.00034 0.00236 -2.06785 D37 -0.00184 -0.00001 0.00301 -0.00070 0.00232 0.00048 D38 0.95257 -0.00005 -0.00331 0.00098 -0.00231 0.95027 D39 3.11861 -0.00001 -0.00145 0.00099 -0.00041 3.11820 D40 -1.07821 -0.00004 -0.00220 0.00041 -0.00178 -1.07999 D41 -1.16982 -0.00005 -0.00345 0.00094 -0.00251 -1.17233 D42 0.99622 -0.00001 -0.00159 0.00095 -0.00062 0.99561 D43 3.08259 -0.00004 -0.00233 0.00037 -0.00198 3.08060 D44 3.07635 -0.00002 -0.00265 0.00023 -0.00241 3.07393 D45 -1.04080 0.00003 -0.00079 0.00024 -0.00052 -1.04131 D46 1.04557 -0.00001 -0.00153 -0.00034 -0.00188 1.04368 D47 -1.00455 0.00001 0.00152 -0.00053 0.00100 -1.00355 D48 2.14654 0.00006 0.00154 0.00304 0.00441 2.15095 D49 3.12937 -0.00003 -0.00102 0.00001 -0.00085 3.12852 D50 -0.00273 0.00002 -0.00100 0.00357 0.00257 -0.00016 D51 0.99903 0.00001 -0.00083 0.00091 0.00037 0.99939 D52 -2.13307 0.00006 -0.00081 0.00448 0.00378 -2.12929 D53 1.08110 0.00012 0.00095 -0.00076 0.00010 1.08121 D54 3.09592 0.00003 -0.00228 -0.00128 -0.00281 3.09311 D55 -1.05958 0.00004 0.00047 -0.00101 -0.00056 -1.06013 D56 -0.94690 0.00001 0.00093 -0.00137 -0.00066 -0.94756 D57 1.06791 -0.00008 -0.00230 -0.00189 -0.00357 1.06434 D58 -3.08758 -0.00007 0.00045 -0.00161 -0.00132 -3.08890 D59 -3.10450 0.00006 0.00099 -0.00118 -0.00038 -3.10488 D60 -1.08968 -0.00003 -0.00224 -0.00170 -0.00329 -1.09298 D61 1.03801 -0.00002 0.00051 -0.00143 -0.00104 1.03697 D62 -0.00107 -0.00002 0.00034 0.00043 0.00077 -0.00030 D63 -2.08993 0.00023 0.00173 0.00101 0.00319 -2.08673 D64 2.12362 0.00002 0.00018 0.00281 0.00298 2.12660 D65 2.08683 -0.00025 -0.00120 0.00074 -0.00093 2.08591 D66 -0.00202 -0.00001 0.00018 0.00133 0.00150 -0.00053 D67 -2.07166 -0.00022 -0.00136 0.00312 0.00128 -2.07038 D68 -2.12697 -0.00001 0.00205 -0.00259 -0.00054 -2.12751 D69 2.06736 0.00023 0.00344 -0.00201 0.00189 2.06924 D70 -0.00228 0.00002 0.00189 -0.00022 0.00168 -0.00061 D71 2.35632 0.00046 0.02007 0.00307 0.02409 2.38041 D72 0.29034 0.00058 0.02213 0.00246 0.02545 0.31580 D73 -1.79779 0.00039 0.01976 0.00613 0.02619 -1.77160 D74 -2.35310 -0.00054 -0.02157 -0.00387 -0.02642 -2.37952 D75 -0.28698 -0.00058 -0.02245 -0.00460 -0.02792 -0.31490 D76 1.80160 -0.00044 -0.02242 -0.00628 -0.02901 1.77260 D77 -2.55809 -0.00015 -0.03787 -0.00305 -0.04148 -2.59957 D78 1.61450 -0.00010 -0.04103 -0.00416 -0.04459 1.56990 D79 -0.48778 -0.00095 -0.03968 -0.00558 -0.04540 -0.53318 D80 2.55663 0.00015 0.03822 0.00378 0.04258 2.59921 D81 -1.61640 0.00015 0.04167 0.00483 0.04594 -1.57047 D82 0.48633 0.00096 0.03992 0.00639 0.04649 0.53282 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.072413 0.001800 NO RMS Displacement 0.012841 0.001200 NO Predicted change in Energy=-1.627572D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849148 0.593626 1.413419 2 6 0 -0.755790 1.246887 0.054470 3 6 0 -1.907057 0.694387 -0.835012 4 6 0 -1.842500 -0.859766 -0.859427 5 6 0 -0.648531 -1.342866 0.014123 6 6 0 -0.793879 -0.742431 1.392680 7 1 0 -0.940681 1.183589 2.319996 8 1 0 -0.791186 2.338317 0.108678 9 1 0 -2.864917 1.039576 -0.437071 10 1 0 -2.768032 -1.295625 -0.474224 11 1 0 -0.593371 -2.434689 0.034197 12 1 0 -0.835047 -1.365915 2.280253 13 1 0 -1.720602 -1.227888 -1.885235 14 1 0 -1.817944 1.103516 -1.848611 15 6 0 0.559508 0.793769 -0.616886 16 6 0 0.623763 -0.762262 -0.641326 17 6 0 2.574554 0.085221 0.175037 18 1 0 3.132397 0.093333 1.116446 19 1 0 3.273910 0.127704 -0.680324 20 8 0 1.696199 1.188526 0.146991 21 8 0 1.790488 -1.085734 0.110647 22 1 0 0.627402 1.213281 -1.631598 23 1 0 0.724070 -1.142810 -1.668615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510698 0.000000 3 C 2.486920 1.556229 0.000000 4 C 2.874878 2.540498 1.555685 0.000000 5 C 2.397557 2.592287 2.540732 1.556290 0.000000 6 C 1.337360 2.397842 2.875104 2.487038 1.510652 7 H 1.085503 2.273939 3.335757 3.885525 3.432983 8 H 2.179370 1.093348 2.199596 3.502887 3.685159 9 H 2.772456 2.175547 1.093165 2.198003 3.285114 10 H 3.288554 3.285271 2.198089 1.093144 2.175546 11 H 3.337420 3.685213 3.503201 2.199834 1.093400 12 H 2.142756 3.433239 3.885734 3.335976 2.273909 13 H 3.867618 3.289047 2.198380 1.096657 2.184060 14 H 3.440842 2.184134 1.096681 2.198537 3.289695 15 C 2.479214 1.544682 2.478184 2.926200 2.534312 16 C 2.868776 2.534557 2.926498 2.477808 1.544490 17 C 3.676112 3.529192 4.634233 4.633949 3.528966 18 H 4.023827 4.192432 5.437422 5.437102 4.192040 19 H 4.647628 4.246289 5.214161 5.213907 4.246219 20 O 2.904571 2.454428 3.767221 4.210792 3.453022 21 O 3.388974 3.453667 4.211288 3.767056 2.454435 22 H 3.440393 2.181095 2.706895 3.315749 3.297013 23 H 3.871583 3.296917 3.315572 2.705953 2.180748 6 7 8 9 10 6 C 0.000000 7 H 2.142666 0.000000 8 H 3.337615 2.499134 0.000000 9 H 3.288272 3.365240 2.506976 0.000000 10 H 2.772839 4.158531 4.177706 2.337505 0.000000 11 H 2.179316 4.293884 4.777684 4.177623 2.507012 12 H 1.085455 2.552001 4.294065 4.158198 3.365786 13 H 3.440816 4.909935 4.190145 2.923701 1.758594 14 H 3.868100 4.260667 2.531787 1.758604 2.923609 15 C 2.868784 3.320813 2.176338 3.437941 3.931722 16 C 2.479372 3.873403 3.489724 3.931823 3.437539 17 C 3.676140 4.261941 4.050809 5.556376 5.556213 18 H 4.023737 4.384878 4.631420 6.267102 6.266937 19 H 4.647730 5.280113 4.694075 6.210948 6.210749 20 O 3.388337 3.416886 2.740542 4.600771 5.146482 21 O 2.905241 4.182145 4.288260 5.146818 4.600678 22 H 3.871835 4.251454 2.511306 3.695045 4.377568 23 H 3.440349 4.908416 4.192018 4.377252 3.693873 11 12 13 14 15 11 H 0.000000 12 H 2.499090 0.000000 13 H 2.532043 4.260816 0.000000 14 H 4.190876 4.910366 2.333723 0.000000 15 C 3.489410 3.873297 3.300713 2.695434 0.000000 16 C 2.175951 3.320866 2.694469 3.301605 1.557548 17 C 4.050374 4.261820 4.941390 4.942278 2.278068 18 H 4.630714 4.384572 5.857244 5.858149 3.180379 19 H 4.693854 5.280099 5.313622 5.314515 2.795647 20 O 4.287487 4.181290 4.652260 4.042135 1.425275 21 O 2.740130 3.417474 4.041226 4.653202 2.361599 22 H 4.191998 4.908522 3.396580 2.457409 1.100110 23 H 2.510811 4.251374 2.455724 3.397089 2.209876 16 17 18 19 20 16 C 0.000000 17 C 2.278214 0.000000 18 H 3.180416 1.094306 0.000000 19 H 2.795861 1.105688 1.802662 0.000000 20 O 2.361596 1.410524 2.049867 2.073395 0.000000 21 O 1.425253 1.410688 2.050012 2.073309 2.276505 22 H 2.209846 2.885802 3.883430 3.014532 2.075167 23 H 1.100091 2.886417 3.883897 3.015395 3.110722 21 22 23 21 O 0.000000 22 H 3.110251 0.000000 23 H 2.075157 2.358364 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 -0.769095 0.669023 1.471274 2 6 0 -0.759722 1.296170 0.096934 3 6 0 -2.000048 0.777491 -0.686911 4 6 0 -1.999569 -0.778193 -0.686601 5 6 0 -0.759210 -1.296118 0.097810 6 6 0 -0.768892 -0.668337 1.471807 7 1 0 -0.763663 1.276611 2.370786 8 1 0 -0.747169 2.388855 0.132860 9 1 0 -2.908195 1.168147 -0.220364 10 1 0 -2.907628 -1.169358 -0.220358 11 1 0 -0.746103 -2.388829 0.134343 12 1 0 -0.763120 -1.275389 2.371622 13 1 0 -1.975547 -1.167307 -1.711623 14 1 0 -1.976763 1.166416 -1.712048 15 6 0 0.478068 0.778609 -0.668604 16 6 0 0.478171 -0.778939 -0.668261 17 6 0 2.520623 0.000324 -0.026858 18 1 0 3.152454 0.000425 0.866615 19 1 0 3.149848 0.000333 -0.936045 20 8 0 1.687471 1.138300 -0.005749 21 8 0 1.687943 -1.138205 -0.005898 22 1 0 0.480543 1.178763 -1.693354 23 1 0 0.480074 -1.179601 -1.692794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742727 1.1398616 1.0333995 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6452984330 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= 225 RedAO= T EigKep= 8.05D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000419 0.001068 0.000038 Ang= -0.13 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=329172976. 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) = -500.603969188 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 -0.000102256 -0.000265972 0.000246101 2 6 0.000023616 0.000132665 -0.000025368 3 6 -0.000053219 0.000011958 -0.000136024 4 6 -0.000056307 -0.000054376 -0.000148006 5 6 -0.000012036 -0.000236714 -0.000044392 6 6 -0.000088174 0.000316148 0.000150370 7 1 0.000083714 -0.000038376 -0.000034928 8 1 -0.000037622 0.000046375 0.000027820 9 1 0.000024916 0.000023036 0.000007579 10 1 0.000007001 -0.000011688 0.000005228 11 1 -0.000077813 -0.000026029 0.000014867 12 1 0.000071651 0.000042356 -0.000007656 13 1 -0.000009656 -0.000026700 0.000010952 14 1 -0.000002429 0.000004010 0.000023184 15 6 0.000385164 0.000042574 -0.000570024 16 6 0.000438010 0.000083458 -0.000554537 17 6 0.000223799 -0.000025922 -0.001523859 18 1 0.000033101 0.000000879 -0.000094410 19 1 0.000138011 0.000021129 -0.000036947 20 8 -0.000343571 -0.000395292 0.001400350 21 8 -0.000346985 0.000359317 0.001440214 22 1 -0.000155917 -0.000043119 -0.000070307 23 1 -0.000142999 0.000040283 -0.000080206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523859 RMS 0.000349601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587879 RMS 0.000116033 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.72D-04 DEPred=-1.63D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 3.0789D+00 3.8674D-01 Trust test= 1.06D+00 RLast= 1.29D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00393 0.00580 0.01173 0.01545 0.02116 Eigenvalues --- 0.02215 0.02665 0.03033 0.03454 0.03961 Eigenvalues --- 0.04716 0.04743 0.04805 0.05141 0.05202 Eigenvalues --- 0.05298 0.05345 0.05987 0.06926 0.07214 Eigenvalues --- 0.07853 0.07864 0.07993 0.08419 0.08582 Eigenvalues --- 0.09040 0.09449 0.10054 0.10232 0.10914 Eigenvalues --- 0.11791 0.12176 0.12227 0.15994 0.16026 Eigenvalues --- 0.17158 0.19010 0.21232 0.22411 0.24535 Eigenvalues --- 0.25403 0.28212 0.29894 0.30867 0.33203 Eigenvalues --- 0.33824 0.33832 0.33868 0.33893 0.34384 Eigenvalues --- 0.34938 0.35005 0.35155 0.35183 0.35816 Eigenvalues --- 0.35965 0.39287 0.39456 0.40184 0.41194 Eigenvalues --- 0.42950 0.45759 0.52443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.75873371D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44312 -0.62404 0.33764 -0.63272 0.47600 Iteration 1 RMS(Cart)= 0.01432502 RMS(Int)= 0.00027936 Iteration 2 RMS(Cart)= 0.00029166 RMS(Int)= 0.00016296 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85481 0.00018 -0.00057 0.00051 -0.00009 2.85472 R2 2.52724 -0.00026 -0.00060 0.00041 -0.00026 2.52699 R3 2.05130 -0.00006 -0.00012 0.00002 -0.00010 2.05120 R4 2.94085 0.00012 0.00028 0.00013 0.00039 2.94124 R5 2.06613 0.00005 0.00005 0.00006 0.00011 2.06624 R6 2.91903 0.00012 0.00222 -0.00221 0.00005 2.91908 R7 2.93982 0.00009 0.00084 -0.00015 0.00063 2.94045 R8 2.06578 -0.00001 0.00001 -0.00003 -0.00002 2.06576 R9 2.07243 -0.00002 0.00006 -0.00010 -0.00005 2.07238 R10 2.94096 0.00010 0.00037 0.00010 0.00044 2.94140 R11 2.06574 0.00000 -0.00009 0.00007 -0.00002 2.06573 R12 2.07238 0.00000 0.00024 -0.00022 0.00002 2.07240 R13 2.85472 0.00020 -0.00028 0.00032 0.00001 2.85473 R14 2.06623 0.00002 0.00016 -0.00009 0.00007 2.06629 R15 2.91866 0.00020 0.00190 -0.00180 0.00016 2.91882 R16 2.05121 -0.00003 -0.00006 -0.00002 -0.00008 2.05114 R17 2.94334 -0.00008 -0.00007 0.00141 0.00143 2.94477 R18 2.69338 0.00015 0.00060 0.00052 0.00110 2.69448 R19 2.07891 0.00004 0.00020 0.00000 0.00020 2.07911 R20 2.69334 0.00017 0.00052 0.00057 0.00109 2.69443 R21 2.07887 0.00005 0.00035 -0.00011 0.00024 2.07911 R22 2.06794 -0.00006 -0.00106 0.00012 -0.00094 2.06700 R23 2.08945 0.00012 0.00072 -0.00019 0.00053 2.08998 R24 2.66550 -0.00007 -0.00054 0.00009 -0.00042 2.66508 R25 2.66581 -0.00012 -0.00058 -0.00011 -0.00065 2.66516 A1 1.99929 -0.00001 0.00064 -0.00036 0.00033 1.99962 A2 2.11937 0.00001 -0.00071 0.00022 -0.00020 2.11917 A3 2.16446 -0.00001 -0.00052 0.00010 -0.00012 2.16434 A4 1.89116 0.00004 -0.00103 0.00034 -0.00068 1.89048 A5 1.96607 -0.00003 0.00051 -0.00039 0.00014 1.96622 A6 1.89309 0.00003 0.00078 -0.00011 0.00064 1.89372 A7 1.93777 0.00001 0.00125 -0.00090 0.00031 1.93808 A8 1.85185 -0.00005 -0.00065 0.00003 -0.00058 1.85126 A9 1.91978 0.00001 -0.00091 0.00106 0.00013 1.91991 A10 1.91022 0.00000 0.00035 -0.00023 0.00016 1.91039 A11 1.90503 -0.00002 -0.00090 0.00036 -0.00055 1.90448 A12 1.91315 0.00000 0.00050 -0.00016 0.00032 1.91347 A13 1.93642 0.00000 -0.00031 0.00019 -0.00012 1.93630 A14 1.93351 0.00003 0.00040 -0.00026 0.00012 1.93364 A15 1.86486 0.00000 -0.00007 0.00012 0.00006 1.86492 A16 1.91043 -0.00006 -0.00012 0.00024 0.00015 1.91058 A17 1.93656 0.00000 0.00043 -0.00042 0.00001 1.93657 A18 1.93332 0.00006 0.00020 -0.00011 0.00008 1.93341 A19 1.90498 0.00001 -0.00013 0.00011 -0.00002 1.90495 A20 1.91300 0.00001 -0.00015 0.00000 -0.00017 1.91283 A21 1.86490 -0.00002 -0.00025 0.00018 -0.00006 1.86484 A22 1.89128 0.00005 0.00024 -0.00036 -0.00012 1.89115 A23 1.93797 -0.00003 0.00079 -0.00064 0.00012 1.93809 A24 1.85156 -0.00003 -0.00153 0.00065 -0.00085 1.85071 A25 1.96600 -0.00001 0.00001 0.00007 0.00010 1.96610 A26 1.89348 -0.00002 0.00035 -0.00013 0.00021 1.89369 A27 1.91943 0.00004 0.00003 0.00045 0.00047 1.91990 A28 1.99897 0.00005 0.00040 0.00005 0.00046 1.99943 A29 2.16469 -0.00005 -0.00040 -0.00007 -0.00021 2.16448 A30 2.11945 0.00000 -0.00051 -0.00001 -0.00025 2.11920 A31 1.91240 0.00000 -0.00023 0.00033 0.00009 1.91250 A32 1.94433 -0.00004 -0.00020 0.00050 0.00008 1.94441 A33 1.91939 -0.00010 -0.00060 0.00094 0.00035 1.91974 A34 1.82576 -0.00006 -0.00218 -0.00055 -0.00247 1.82329 A35 1.94330 0.00008 0.00088 -0.00100 -0.00012 1.94317 A36 1.91719 0.00012 0.00229 -0.00031 0.00195 1.91914 A37 1.91231 -0.00001 0.00040 -0.00037 0.00001 1.91231 A38 1.94455 -0.00002 -0.00013 0.00037 0.00003 1.94459 A39 1.91917 -0.00010 -0.00021 0.00077 0.00058 1.91974 A40 1.82578 -0.00006 -0.00266 -0.00011 -0.00250 1.82328 A41 1.94336 0.00009 0.00025 -0.00045 -0.00020 1.94315 A42 1.91722 0.00011 0.00227 -0.00027 0.00195 1.91917 A43 1.92069 -0.00008 0.00101 0.00016 0.00118 1.92187 A44 1.90577 -0.00021 0.00012 0.00102 0.00092 1.90669 A45 1.90578 -0.00021 0.00001 0.00104 0.00084 1.90662 A46 1.92670 0.00029 0.00280 -0.00104 0.00153 1.92823 A47 1.92637 0.00031 0.00314 -0.00113 0.00178 1.92815 A48 1.87785 -0.00011 -0.00732 -0.00001 -0.00641 1.87145 A49 1.86569 -0.00007 -0.01069 -0.00035 -0.01005 1.85565 A50 1.86573 -0.00007 -0.01053 -0.00069 -0.01022 1.85552 D1 1.00362 -0.00001 -0.00021 0.00013 -0.00007 1.00355 D2 -3.12874 0.00000 0.00101 -0.00104 -0.00007 -3.12881 D3 -0.99940 0.00001 0.00075 -0.00003 0.00064 -0.99876 D4 -2.15063 -0.00005 0.00357 -0.00310 0.00055 -2.15008 D5 0.00019 -0.00003 0.00480 -0.00427 0.00055 0.00074 D6 2.12954 -0.00003 0.00453 -0.00326 0.00126 2.13079 D7 0.00008 -0.00001 0.00036 -0.00010 0.00026 0.00035 D8 3.12839 -0.00004 0.00328 -0.00284 0.00038 3.12877 D9 -3.12848 0.00003 -0.00367 0.00322 -0.00037 -3.12885 D10 -0.00017 0.00000 -0.00075 0.00048 -0.00026 -0.00043 D11 -0.95058 0.00003 -0.00141 0.00054 -0.00087 -0.95146 D12 1.17175 0.00001 -0.00213 0.00086 -0.00127 1.17048 D13 -3.07445 -0.00001 -0.00245 0.00112 -0.00133 -3.07578 D14 -3.11840 0.00003 -0.00217 0.00139 -0.00079 -3.11919 D15 -0.99607 0.00001 -0.00288 0.00171 -0.00118 -0.99725 D16 1.04092 0.00000 -0.00320 0.00197 -0.00124 1.03968 D17 1.07930 0.00005 -0.00136 0.00059 -0.00077 1.07854 D18 -3.08155 0.00003 -0.00207 0.00091 -0.00116 -3.08271 D19 -1.04457 0.00002 -0.00239 0.00117 -0.00122 -1.04579 D20 0.94781 -0.00002 -0.00177 0.00021 -0.00152 0.94629 D21 -1.06400 0.00008 0.00114 0.00040 0.00139 -1.06261 D22 3.08928 0.00002 -0.00121 -0.00020 -0.00138 3.08790 D23 -1.08078 -0.00006 -0.00061 -0.00015 -0.00074 -1.08152 D24 -3.09259 0.00004 0.00230 0.00004 0.00217 -3.09041 D25 1.06069 -0.00001 -0.00005 -0.00056 -0.00060 1.06010 D26 3.10518 -0.00004 -0.00121 0.00033 -0.00084 3.10435 D27 1.09338 0.00006 0.00170 0.00052 0.00207 1.09545 D28 -1.03653 0.00000 -0.00066 -0.00007 -0.00070 -1.03722 D29 0.00031 0.00000 0.00270 -0.00112 0.00158 0.00189 D30 2.10377 -0.00003 0.00274 -0.00109 0.00165 2.10542 D31 -2.11108 -0.00001 0.00284 -0.00120 0.00163 -2.10945 D32 -2.10299 0.00003 0.00377 -0.00154 0.00223 -2.10076 D33 0.00047 0.00000 0.00382 -0.00151 0.00231 0.00277 D34 2.06881 0.00002 0.00391 -0.00162 0.00229 2.07109 D35 2.11187 0.00001 0.00380 -0.00165 0.00216 2.11403 D36 -2.06785 -0.00001 0.00384 -0.00162 0.00223 -2.06562 D37 0.00048 0.00000 0.00394 -0.00173 0.00221 0.00270 D38 0.95027 -0.00004 -0.00246 0.00093 -0.00153 0.94873 D39 3.11820 -0.00004 -0.00176 0.00034 -0.00140 3.11680 D40 -1.07999 -0.00003 -0.00222 0.00093 -0.00128 -1.08127 D41 -1.17233 -0.00001 -0.00285 0.00123 -0.00162 -1.17395 D42 0.99561 -0.00001 -0.00214 0.00064 -0.00150 0.99411 D43 3.08060 0.00000 -0.00260 0.00123 -0.00137 3.07923 D44 3.07393 0.00000 -0.00238 0.00094 -0.00144 3.07249 D45 -1.04131 0.00000 -0.00168 0.00035 -0.00131 -1.04263 D46 1.04368 0.00001 -0.00214 0.00094 -0.00119 1.04249 D47 -1.00355 0.00000 0.00035 -0.00009 0.00027 -1.00328 D48 2.15095 0.00003 -0.00237 0.00257 0.00016 2.15111 D49 3.12852 0.00001 -0.00086 0.00094 0.00013 3.12865 D50 -0.00016 0.00004 -0.00357 0.00360 0.00002 -0.00014 D51 0.99939 -0.00002 -0.00117 0.00041 -0.00068 0.99871 D52 -2.12929 0.00001 -0.00388 0.00307 -0.00079 -2.13008 D53 1.08121 0.00006 0.00018 -0.00052 -0.00036 1.08085 D54 3.09311 -0.00003 -0.00290 -0.00066 -0.00338 3.08972 D55 -1.06013 0.00003 -0.00026 -0.00022 -0.00049 -1.06062 D56 -0.94756 0.00003 0.00054 -0.00037 0.00012 -0.94744 D57 1.06434 -0.00006 -0.00254 -0.00051 -0.00291 1.06144 D58 -3.08890 -0.00001 0.00009 -0.00007 -0.00001 -3.08891 D59 -3.10488 0.00003 0.00024 -0.00066 -0.00045 -3.10533 D60 -1.09298 -0.00006 -0.00284 -0.00079 -0.00348 -1.09645 D61 1.03697 0.00000 -0.00020 -0.00036 -0.00058 1.03638 D62 -0.00030 0.00001 0.00092 0.00012 0.00104 0.00074 D63 -2.08673 0.00008 0.00235 -0.00007 0.00239 -2.08435 D64 2.12660 -0.00006 0.00110 0.00055 0.00164 2.12824 D65 2.08591 -0.00007 -0.00064 0.00056 -0.00019 2.08572 D66 -0.00053 0.00000 0.00079 0.00037 0.00116 0.00063 D67 -2.07038 -0.00014 -0.00046 0.00099 0.00041 -2.06997 D68 -2.12751 0.00008 0.00125 -0.00063 0.00062 -2.12689 D69 2.06924 0.00015 0.00268 -0.00082 0.00196 2.07120 D70 -0.00061 0.00001 0.00142 -0.00021 0.00121 0.00061 D71 2.38041 0.00029 0.02346 0.00154 0.02524 2.40564 D72 0.31580 0.00034 0.02510 0.00121 0.02653 0.34233 D73 -1.77160 0.00022 0.02415 0.00285 0.02708 -1.74452 D74 -2.37952 -0.00029 -0.02525 -0.00150 -0.02700 -2.40652 D75 -0.31490 -0.00035 -0.02641 -0.00181 -0.02843 -0.34333 D76 1.77260 -0.00022 -0.02647 -0.00254 -0.02910 1.74350 D77 -2.59957 -0.00016 -0.04064 -0.00450 -0.04527 -2.64484 D78 1.56990 -0.00011 -0.04375 -0.00470 -0.04830 1.52161 D79 -0.53318 -0.00059 -0.04464 -0.00271 -0.04740 -0.58057 D80 2.59921 0.00016 0.04132 0.00463 0.04610 2.64530 D81 -1.57047 0.00012 0.04457 0.00479 0.04923 -1.52124 D82 0.53282 0.00059 0.04526 0.00286 0.04817 0.58099 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.078451 0.001800 NO RMS Displacement 0.014409 0.001200 NO Predicted change in Energy=-9.548551D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859764 0.593135 1.416745 2 6 0 -0.757104 1.247192 0.058902 3 6 0 -1.903040 0.694917 -0.837936 4 6 0 -1.837890 -0.859527 -0.863463 5 6 0 -0.650218 -1.343515 0.018550 6 6 0 -0.804899 -0.742801 1.395976 7 1 0 -0.957687 1.182701 2.322846 8 1 0 -0.792519 2.338663 0.113401 9 1 0 -2.863099 1.039332 -0.444674 10 1 0 -2.766174 -1.296020 -0.485695 11 1 0 -0.595808 -2.435404 0.039048 12 1 0 -0.852603 -1.366337 2.283136 13 1 0 -1.708194 -1.226653 -1.888683 14 1 0 -1.808686 1.105132 -1.850595 15 6 0 0.561845 0.793812 -0.605135 16 6 0 0.626348 -0.762977 -0.628796 17 6 0 2.577343 0.085603 0.161944 18 1 0 3.172136 0.096413 1.079832 19 1 0 3.241012 0.126067 -0.721839 20 8 0 1.694732 1.185567 0.166980 21 8 0 1.788219 -1.082954 0.133215 22 1 0 0.635699 1.212975 -1.619691 23 1 0 0.733958 -1.143577 -1.655461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510651 0.000000 3 C 2.486437 1.556437 0.000000 4 C 2.875119 2.541087 1.556019 0.000000 5 C 2.397805 2.593224 2.541326 1.556521 0.000000 6 C 1.337224 2.397941 2.874598 2.487119 1.510657 7 H 1.085447 2.273726 3.334991 3.885617 3.433086 8 H 2.179471 1.093405 2.200045 3.503639 3.686147 9 H 2.770798 2.175318 1.093156 2.198205 3.284719 10 H 3.289769 3.286468 2.198387 1.093136 2.175727 11 H 3.337629 3.686180 3.503836 2.200155 1.093436 12 H 2.142479 3.433201 3.885007 3.335975 2.273726 13 H 3.867468 3.289007 2.198742 1.096666 2.184148 14 H 3.440654 2.184533 1.096657 2.198902 3.291143 15 C 2.479766 1.544709 2.477829 2.925576 2.535004 16 C 2.869112 2.535280 2.926944 2.477270 1.544572 17 C 3.694024 3.532484 4.630859 4.630228 3.532717 18 H 4.076329 4.219658 5.458338 5.458075 4.220202 19 H 4.648447 4.225093 5.176712 5.175587 4.224869 20 O 2.904881 2.454990 3.767567 4.209946 3.452112 21 O 3.386522 3.451633 4.210624 3.767221 2.454998 22 H 3.441010 2.181455 2.706422 3.314482 3.297432 23 H 3.872282 3.298194 3.316952 2.705984 2.181337 6 7 8 9 10 6 C 0.000000 7 H 2.142426 0.000000 8 H 3.337750 2.499035 0.000000 9 H 3.286363 3.363081 2.507391 0.000000 10 H 2.773686 4.159637 4.179132 2.337722 0.000000 11 H 2.179421 4.293876 4.778696 4.177126 2.506799 12 H 1.085415 2.551512 4.293994 4.155753 3.366470 13 H 3.440790 4.909707 4.190260 2.924664 1.758553 14 H 3.868161 4.260026 2.532088 1.758616 2.923229 15 C 2.869427 3.321638 2.176502 3.437480 3.931587 16 C 2.479632 3.873889 3.490589 3.931725 3.437124 17 C 3.694408 4.285972 4.053962 5.556617 5.557112 18 H 4.076890 4.447532 4.656196 6.295814 6.297084 19 H 4.648599 5.292982 4.675744 6.178272 6.177733 20 O 3.387800 3.418054 2.742064 4.601014 5.146255 21 O 2.904226 4.179435 4.285798 5.145174 4.601189 22 H 3.872290 4.252457 2.512088 3.694916 4.376499 23 H 3.440925 4.909191 4.193447 4.378346 3.693578 11 12 13 14 15 11 H 0.000000 12 H 2.498955 0.000000 13 H 2.532711 4.260940 0.000000 14 H 4.192519 4.910191 2.334261 0.000000 15 C 3.490411 3.874147 3.298917 2.695831 0.000000 16 C 2.176395 3.321248 2.693028 3.303334 1.558304 17 C 4.054561 4.286271 4.928784 4.932240 2.269846 18 H 4.657331 4.448157 5.863463 5.866302 3.184195 19 H 4.675604 5.292904 5.261751 5.266128 2.763592 20 O 4.286534 4.180819 4.650211 4.043638 1.425856 21 O 2.742548 3.417076 4.041488 4.654132 2.360382 22 H 4.192695 4.909170 3.393815 2.457633 1.100216 23 H 2.511664 4.251981 2.454669 3.399972 2.210494 16 17 18 19 20 16 C 0.000000 17 C 2.269743 0.000000 18 H 3.184178 1.093807 0.000000 19 H 2.763245 1.105968 1.803231 0.000000 20 O 2.360408 1.410301 2.049946 2.074494 0.000000 21 O 1.425829 1.410343 2.049931 2.074478 2.270698 22 H 2.210508 2.866212 3.868804 2.962291 2.077136 23 H 1.100217 2.865643 3.868347 2.961244 3.109548 21 22 23 21 O 0.000000 22 H 3.110027 0.000000 23 H 2.077138 2.358871 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 -0.779589 0.668096 1.470639 2 6 0 -0.760204 1.296525 0.097042 3 6 0 -1.995489 0.778288 -0.695421 4 6 0 -1.994597 -0.777729 -0.697229 5 6 0 -0.760231 -1.296700 0.096350 6 6 0 -0.779851 -0.669127 1.470341 7 1 0 -0.780934 1.274985 2.370572 8 1 0 -0.747607 2.389234 0.133942 9 1 0 -2.906414 1.167945 -0.233499 10 1 0 -2.906239 -1.169771 -0.238800 11 1 0 -0.747910 -2.389462 0.132693 12 1 0 -0.781044 -1.276527 2.369891 13 1 0 -1.962298 -1.165524 -1.722533 14 1 0 -1.966402 1.168731 -1.719806 15 6 0 0.482105 0.779078 -0.661274 16 6 0 0.482409 -0.779226 -0.661127 17 6 0 2.522813 0.000234 -0.043931 18 1 0 3.189280 0.000561 0.823384 19 1 0 3.114528 -0.000206 -0.978296 20 8 0 1.687990 1.135581 0.010896 21 8 0 1.687986 -1.135116 0.011861 22 1 0 0.490977 1.179277 -1.686085 23 1 0 0.492057 -1.179594 -1.685866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0751284 1.1391906 1.0333002 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6896521848 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= 225 RedAO= T EigKep= 8.05D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000240 0.001402 0.000025 Ang= -0.16 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=329172976. 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) = -500.604052347 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0092 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 -0.000114938 -0.000222397 0.000236850 2 6 0.000175988 0.000039403 -0.000193144 3 6 -0.000045388 -0.000048860 -0.000084251 4 6 -0.000027048 0.000019652 -0.000092945 5 6 0.000144542 -0.000086407 -0.000190353 6 6 -0.000119709 0.000241651 0.000160245 7 1 0.000105249 -0.000021273 -0.000009526 8 1 -0.000074447 0.000011048 0.000016611 9 1 0.000005380 0.000005834 -0.000009171 10 1 -0.000001852 0.000007264 0.000015460 11 1 -0.000085133 -0.000002044 0.000003330 12 1 0.000084629 0.000025800 0.000005563 13 1 -0.000015627 -0.000004347 0.000009970 14 1 0.000009558 -0.000008675 0.000009589 15 6 -0.000083018 0.000288847 -0.000072892 16 6 -0.000033316 -0.000247634 -0.000079251 17 6 0.000015988 -0.000020738 -0.000425129 18 1 -0.000026445 0.000002027 -0.000014618 19 1 0.000084927 0.000007967 0.000001732 20 8 0.000024479 -0.000058101 0.000367038 21 8 0.000034293 0.000073151 0.000359713 22 1 -0.000030166 -0.000005543 -0.000005910 23 1 -0.000027947 0.000003375 -0.000008912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425129 RMS 0.000122597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212432 RMS 0.000048583 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.32D-05 DEPred=-9.55D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.0789D+00 4.0671D-01 Trust test= 8.71D-01 RLast= 1.36D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00537 0.00584 0.01173 0.01462 0.02116 Eigenvalues --- 0.02215 0.02665 0.03032 0.03457 0.03961 Eigenvalues --- 0.04722 0.04744 0.04804 0.05140 0.05199 Eigenvalues --- 0.05298 0.05341 0.05995 0.06929 0.07213 Eigenvalues --- 0.07854 0.07865 0.07996 0.08345 0.08699 Eigenvalues --- 0.09105 0.09542 0.10051 0.10270 0.10903 Eigenvalues --- 0.11745 0.12142 0.12229 0.15994 0.16023 Eigenvalues --- 0.17144 0.19004 0.21131 0.22495 0.24676 Eigenvalues --- 0.25354 0.28210 0.29834 0.31269 0.33206 Eigenvalues --- 0.33823 0.33832 0.33868 0.33896 0.34379 Eigenvalues --- 0.34938 0.34999 0.35155 0.35181 0.35816 Eigenvalues --- 0.35954 0.39178 0.39500 0.40441 0.41214 Eigenvalues --- 0.42796 0.45748 0.52686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.20000017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61602 -0.78982 0.06613 -0.05566 0.16334 Iteration 1 RMS(Cart)= 0.00107744 RMS(Int)= 0.00010019 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00010018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85472 0.00021 0.00049 0.00019 0.00068 2.85540 R2 2.52699 -0.00018 -0.00032 -0.00003 -0.00035 2.52664 R3 2.05120 -0.00003 -0.00009 0.00000 -0.00009 2.05110 R4 2.94124 0.00010 0.00029 0.00000 0.00027 2.94151 R5 2.06624 0.00001 0.00012 -0.00006 0.00005 2.06629 R6 2.91908 -0.00008 -0.00058 0.00003 -0.00053 2.91854 R7 2.94045 0.00000 0.00026 -0.00037 -0.00017 2.94028 R8 2.06576 -0.00001 -0.00004 0.00001 -0.00004 2.06573 R9 2.07238 -0.00001 -0.00004 0.00000 -0.00004 2.07234 R10 2.94140 0.00007 0.00015 -0.00003 0.00010 2.94150 R11 2.06573 0.00000 0.00000 0.00000 0.00001 2.06573 R12 2.07240 -0.00001 -0.00009 0.00003 -0.00006 2.07234 R13 2.85473 0.00021 0.00042 0.00020 0.00062 2.85535 R14 2.06629 0.00000 0.00011 -0.00012 0.00000 2.06629 R15 2.91882 -0.00003 0.00025 -0.00041 -0.00014 2.91868 R16 2.05114 -0.00001 -0.00006 0.00003 -0.00003 2.05110 R17 2.94477 0.00018 0.00083 0.00043 0.00130 2.94607 R18 2.69448 0.00012 0.00049 -0.00007 0.00041 2.69489 R19 2.07911 0.00000 0.00011 -0.00011 0.00000 2.07911 R20 2.69443 0.00012 0.00060 -0.00017 0.00043 2.69486 R21 2.07911 0.00000 0.00010 -0.00012 -0.00002 2.07909 R22 2.06700 -0.00003 0.00017 -0.00019 -0.00002 2.06698 R23 2.08998 0.00005 -0.00009 0.00016 0.00007 2.09005 R24 2.66508 0.00001 0.00001 -0.00001 0.00001 2.66509 R25 2.66516 -0.00001 -0.00013 0.00004 -0.00006 2.66510 A1 1.99962 -0.00001 -0.00004 -0.00003 -0.00008 1.99954 A2 2.11917 0.00002 0.00028 -0.00015 0.00010 2.11926 A3 2.16434 -0.00001 -0.00020 0.00017 -0.00006 2.16428 A4 1.89048 0.00002 0.00054 0.00012 0.00067 1.89115 A5 1.96622 -0.00002 -0.00038 0.00009 -0.00028 1.96594 A6 1.89372 0.00000 -0.00028 0.00000 -0.00029 1.89344 A7 1.93808 -0.00001 -0.00052 -0.00005 -0.00059 1.93748 A8 1.85126 -0.00001 -0.00017 -0.00013 -0.00025 1.85101 A9 1.91991 0.00001 0.00081 -0.00005 0.00074 1.92066 A10 1.91039 0.00001 0.00005 0.00006 0.00011 1.91050 A11 1.90448 -0.00001 0.00003 0.00008 0.00010 1.90458 A12 1.91347 0.00000 -0.00016 -0.00012 -0.00028 1.91318 A13 1.93630 -0.00002 0.00009 -0.00002 0.00007 1.93637 A14 1.93364 0.00001 -0.00009 0.00004 -0.00006 1.93358 A15 1.86492 0.00000 0.00009 -0.00004 0.00005 1.86497 A16 1.91058 -0.00001 -0.00008 0.00008 0.00001 1.91058 A17 1.93657 -0.00002 -0.00025 0.00006 -0.00019 1.93638 A18 1.93341 0.00002 0.00018 -0.00002 0.00016 1.93356 A19 1.90495 0.00000 -0.00032 -0.00001 -0.00033 1.90462 A20 1.91283 0.00000 0.00032 -0.00007 0.00025 1.91308 A21 1.86484 0.00000 0.00014 -0.00004 0.00011 1.86495 A22 1.89115 0.00002 0.00015 0.00001 0.00016 1.89132 A23 1.93809 -0.00002 -0.00059 -0.00002 -0.00064 1.93746 A24 1.85071 -0.00001 0.00030 -0.00011 0.00023 1.85094 A25 1.96610 -0.00001 -0.00018 0.00003 -0.00014 1.96596 A26 1.89369 -0.00002 -0.00047 0.00009 -0.00038 1.89331 A27 1.91990 0.00003 0.00080 0.00000 0.00078 1.92068 A28 1.99943 0.00003 0.00014 -0.00002 0.00011 1.99955 A29 2.16448 -0.00003 -0.00034 0.00016 -0.00020 2.16428 A30 2.11920 0.00000 0.00023 -0.00015 0.00005 2.11925 A31 1.91250 -0.00001 0.00003 -0.00019 -0.00019 1.91231 A32 1.94441 0.00004 0.00039 0.00023 0.00048 1.94489 A33 1.91974 -0.00003 -0.00012 0.00020 0.00009 1.91983 A34 1.82329 -0.00004 -0.00057 0.00012 -0.00027 1.82301 A35 1.94317 0.00003 -0.00008 -0.00003 -0.00011 1.94307 A36 1.91914 0.00002 0.00034 -0.00034 -0.00002 1.91912 A37 1.91231 -0.00002 -0.00017 0.00009 -0.00010 1.91221 A38 1.94459 0.00005 0.00028 0.00017 0.00031 1.94489 A39 1.91974 -0.00003 0.00023 -0.00002 0.00022 1.91996 A40 1.82328 -0.00004 -0.00050 -0.00001 -0.00032 1.82296 A41 1.94315 0.00003 -0.00010 0.00007 -0.00003 1.94312 A42 1.91917 0.00001 0.00023 -0.00030 -0.00010 1.91907 A43 1.92187 -0.00003 -0.00024 0.00005 -0.00018 1.92169 A44 1.90669 -0.00009 0.00002 -0.00028 -0.00042 1.90627 A45 1.90662 -0.00008 -0.00003 -0.00013 -0.00031 1.90630 A46 1.92823 0.00009 0.00056 -0.00002 0.00041 1.92863 A47 1.92815 0.00009 0.00063 0.00000 0.00050 1.92865 A48 1.87145 0.00001 -0.00098 0.00039 -0.00001 1.87144 A49 1.85565 -0.00002 -0.00067 -0.00042 -0.00047 1.85518 A50 1.85552 -0.00001 -0.00078 -0.00027 -0.00039 1.85513 D1 1.00355 -0.00003 -0.00027 -0.00020 -0.00047 1.00309 D2 -3.12881 -0.00003 -0.00080 -0.00011 -0.00093 -3.12974 D3 -0.99876 -0.00003 -0.00022 -0.00011 -0.00037 -0.99913 D4 -2.15008 -0.00005 -0.00318 -0.00071 -0.00388 -2.15396 D5 0.00074 -0.00005 -0.00371 -0.00062 -0.00434 -0.00360 D6 2.13079 -0.00005 -0.00313 -0.00062 -0.00378 2.12702 D7 0.00035 0.00000 -0.00036 0.00005 -0.00031 0.00004 D8 3.12877 -0.00002 -0.00299 -0.00029 -0.00326 3.12551 D9 -3.12885 0.00002 0.00265 0.00057 0.00320 -3.12565 D10 -0.00043 0.00000 0.00002 0.00024 0.00025 -0.00018 D11 -0.95146 0.00002 0.00116 0.00022 0.00137 -0.95009 D12 1.17048 0.00001 0.00132 0.00028 0.00159 1.17207 D13 -3.07578 0.00000 0.00135 0.00020 0.00155 -3.07423 D14 -3.11919 0.00003 0.00161 0.00005 0.00165 -3.11754 D15 -0.99725 0.00001 0.00177 0.00011 0.00187 -0.99538 D16 1.03968 0.00001 0.00180 0.00003 0.00183 1.04150 D17 1.07854 0.00004 0.00102 0.00021 0.00123 1.07977 D18 -3.08271 0.00002 0.00117 0.00027 0.00145 -3.08126 D19 -1.04579 0.00001 0.00121 0.00020 0.00141 -1.04437 D20 0.94629 0.00001 0.00042 0.00017 0.00062 0.94691 D21 -1.06261 0.00004 0.00087 0.00001 0.00079 -1.06182 D22 3.08790 0.00002 0.00026 0.00015 0.00043 3.08833 D23 -1.08152 -0.00001 0.00001 0.00009 0.00012 -1.08140 D24 -3.09041 0.00002 0.00047 -0.00006 0.00029 -3.09013 D25 1.06010 -0.00001 -0.00015 0.00007 -0.00008 1.06002 D26 3.10435 0.00000 0.00029 0.00025 0.00057 3.10492 D27 1.09545 0.00003 0.00074 0.00009 0.00074 1.09619 D28 -1.03722 0.00000 0.00013 0.00023 0.00037 -1.03685 D29 0.00189 0.00000 -0.00124 -0.00020 -0.00144 0.00045 D30 2.10542 -0.00002 -0.00185 -0.00012 -0.00197 2.10346 D31 -2.10945 -0.00002 -0.00171 -0.00015 -0.00185 -2.11130 D32 -2.10076 0.00001 -0.00136 -0.00032 -0.00169 -2.10245 D33 0.00277 -0.00001 -0.00197 -0.00025 -0.00221 0.00056 D34 2.07109 0.00000 -0.00183 -0.00027 -0.00210 2.06899 D35 2.11403 0.00001 -0.00147 -0.00028 -0.00176 2.11227 D36 -2.06562 -0.00001 -0.00208 -0.00020 -0.00228 -2.06790 D37 0.00270 -0.00001 -0.00194 -0.00023 -0.00217 0.00053 D38 0.94873 -0.00003 0.00059 0.00009 0.00069 0.94943 D39 3.11680 -0.00003 0.00008 0.00012 0.00021 3.11701 D40 -1.08127 -0.00002 0.00091 0.00003 0.00094 -1.08033 D41 -1.17395 0.00000 0.00114 -0.00003 0.00113 -1.17283 D42 0.99411 -0.00001 0.00064 0.00000 0.00064 0.99475 D43 3.07923 0.00001 0.00147 -0.00008 0.00137 3.08060 D44 3.07249 0.00000 0.00097 0.00007 0.00105 3.07354 D45 -1.04263 -0.00001 0.00046 0.00010 0.00056 -1.04207 D46 1.04249 0.00001 0.00129 0.00001 0.00129 1.04378 D47 -1.00328 0.00002 0.00028 0.00006 0.00033 -1.00295 D48 2.15111 0.00004 0.00283 0.00039 0.00320 2.15430 D49 3.12865 0.00003 0.00104 0.00006 0.00112 3.12977 D50 -0.00014 0.00005 0.00359 0.00039 0.00398 0.00384 D51 0.99871 0.00001 0.00047 -0.00002 0.00049 0.99920 D52 -2.13008 0.00004 0.00302 0.00031 0.00335 -2.12673 D53 1.08085 0.00002 0.00004 0.00011 0.00014 1.08099 D54 3.08972 -0.00002 -0.00050 0.00024 -0.00014 3.08959 D55 -1.06062 0.00001 0.00013 -0.00003 0.00010 -1.06052 D56 -0.94744 0.00000 -0.00006 0.00011 0.00002 -0.94743 D57 1.06144 -0.00003 -0.00061 0.00025 -0.00026 1.06117 D58 -3.08891 -0.00001 0.00003 -0.00003 -0.00002 -3.08894 D59 -3.10533 0.00000 -0.00004 0.00002 -0.00006 -3.10539 D60 -1.09645 -0.00003 -0.00059 0.00015 -0.00034 -1.09679 D61 1.03638 0.00000 0.00005 -0.00013 -0.00010 1.03629 D62 0.00074 0.00001 -0.00023 -0.00017 -0.00040 0.00034 D63 -2.08435 -0.00002 -0.00019 -0.00041 -0.00053 -2.08488 D64 2.12824 -0.00003 -0.00012 -0.00008 -0.00021 2.12803 D65 2.08572 0.00002 -0.00007 0.00006 -0.00008 2.08564 D66 0.00063 0.00000 -0.00004 -0.00017 -0.00021 0.00042 D67 -2.06997 -0.00001 0.00003 0.00015 0.00011 -2.06986 D68 -2.12689 0.00003 -0.00004 -0.00028 -0.00032 -2.12721 D69 2.07120 0.00001 0.00000 -0.00052 -0.00045 2.07075 D70 0.00061 0.00000 0.00007 -0.00019 -0.00013 0.00048 D71 2.40564 0.00006 0.00087 0.00018 0.00119 2.40683 D72 0.34233 0.00008 0.00097 0.00023 0.00133 0.34365 D73 -1.74452 0.00006 0.00121 0.00036 0.00162 -1.74290 D74 -2.40652 -0.00005 -0.00056 -0.00014 -0.00084 -2.40736 D75 -0.34333 -0.00008 -0.00090 0.00005 -0.00100 -0.34433 D76 1.74350 -0.00006 -0.00119 -0.00002 -0.00127 1.74223 D77 -2.64484 -0.00002 -0.00127 -0.00028 -0.00165 -2.64649 D78 1.52161 0.00002 -0.00134 -0.00014 -0.00141 1.52020 D79 -0.58057 -0.00016 -0.00186 -0.00037 -0.00225 -0.58282 D80 2.64530 0.00002 0.00124 0.00012 0.00145 2.64676 D81 -1.52124 -0.00001 0.00133 0.00009 0.00134 -1.51989 D82 0.58099 0.00016 0.00180 0.00030 0.00212 0.58311 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005398 0.001800 NO RMS Displacement 0.001077 0.001200 YES Predicted change in Energy=-1.149980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860394 0.592842 1.417134 2 6 0 -0.757645 1.247172 0.059028 3 6 0 -1.902703 0.694766 -0.839100 4 6 0 -1.838244 -0.859630 -0.863765 5 6 0 -0.650644 -1.343672 0.018407 6 6 0 -0.805253 -0.742896 1.396172 7 1 0 -0.955421 1.182294 2.323557 8 1 0 -0.794250 2.338617 0.113819 9 1 0 -2.863178 1.039889 -0.447530 10 1 0 -2.766552 -1.295315 -0.485116 11 1 0 -0.597146 -2.435605 0.038918 12 1 0 -0.850050 -1.366271 2.283575 13 1 0 -1.709252 -1.227554 -1.888753 14 1 0 -1.806495 1.104377 -1.851807 15 6 0 0.561602 0.794366 -0.604152 16 6 0 0.626122 -0.763102 -0.628337 17 6 0 2.577171 0.085643 0.161606 18 1 0 3.173058 0.096219 1.078776 19 1 0 3.239956 0.126563 -0.722866 20 8 0 1.694459 1.185522 0.168709 21 8 0 1.788114 -1.082949 0.133970 22 1 0 0.636111 1.213779 -1.618557 23 1 0 0.734241 -1.143308 -1.655082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511012 0.000000 3 C 2.487446 1.556581 0.000000 4 C 2.875476 2.541231 1.555927 0.000000 5 C 2.398024 2.593371 2.541299 1.556572 0.000000 6 C 1.337040 2.398039 2.875363 2.487572 1.510984 7 H 1.085398 2.274075 3.337279 3.886882 3.433237 8 H 2.179618 1.093432 2.199766 3.503481 3.686324 9 H 2.772718 2.175508 1.093137 2.198161 3.285387 10 H 3.288940 3.285733 2.198173 1.093139 2.175532 11 H 3.337703 3.686327 3.503515 2.199741 1.093435 12 H 2.142183 3.433254 3.886779 3.337508 2.274041 13 H 3.868241 3.289936 2.198752 1.096634 2.184352 14 H 3.441329 2.184438 1.096637 2.198763 3.290385 15 C 2.479572 1.544426 2.477483 2.926151 2.535414 16 C 2.869191 2.535445 2.926561 2.477467 1.544497 17 C 3.694652 3.532799 4.630521 4.630423 3.533021 18 H 4.077971 4.220782 5.458925 5.458961 4.221181 19 H 4.648643 4.224681 5.175259 5.174992 4.224671 20 O 2.904670 2.455330 3.767771 4.210539 3.452379 21 O 3.386647 3.451952 4.210614 3.767734 2.455377 22 H 3.441004 2.181275 2.706013 3.315294 3.297870 23 H 3.872413 3.298225 3.316296 2.706351 2.181425 6 7 8 9 10 6 C 0.000000 7 H 2.142184 0.000000 8 H 3.337705 2.499200 0.000000 9 H 3.288254 3.367304 2.506446 0.000000 10 H 2.773284 4.160215 4.177818 2.337505 0.000000 11 H 2.179612 4.293847 4.778876 4.177390 2.506232 12 H 1.085397 2.551055 4.293850 4.159474 3.368035 13 H 3.441343 4.911129 4.191074 2.924032 1.758600 14 H 3.868368 4.261932 2.532129 1.758616 2.923710 15 C 2.869279 3.320140 2.176816 3.437139 3.931609 16 C 2.479491 3.872921 3.491262 3.931753 3.437150 17 C 3.694783 4.284377 4.055201 5.556890 5.557038 18 H 4.078211 4.446726 4.658220 6.297322 6.297705 19 H 4.648655 5.291167 4.676327 6.177233 6.177087 20 O 3.387332 3.415442 2.743413 4.601414 5.146131 21 O 2.904194 4.177632 4.286739 5.145785 4.601451 22 H 3.872299 4.251380 2.512433 3.694126 4.377027 23 H 3.441006 4.908457 4.193936 4.377893 3.694250 11 12 13 14 15 11 H 0.000000 12 H 2.499183 0.000000 13 H 2.532210 4.262134 0.000000 14 H 4.191520 4.911239 2.334250 0.000000 15 C 3.491267 3.872993 3.300778 2.694557 0.000000 16 C 2.176897 3.319959 2.694130 3.301815 1.558991 17 C 4.055617 4.284466 4.929694 4.930333 2.269624 18 H 4.658956 4.447001 5.864772 5.865207 3.184236 19 H 4.676363 5.291067 5.261900 5.262822 2.762903 20 O 4.287290 4.178376 4.652025 4.042988 1.426073 21 O 2.743752 3.414819 4.042758 4.652841 2.360819 22 H 4.193585 4.908357 3.396151 2.456156 1.100217 23 H 2.512421 4.251201 2.456086 3.397960 2.211072 16 17 18 19 20 16 C 0.000000 17 C 2.269575 0.000000 18 H 3.184266 1.093798 0.000000 19 H 2.762710 1.106006 1.803139 0.000000 20 O 2.360881 1.410307 2.049648 2.074815 0.000000 21 O 1.426058 1.410313 2.049675 2.074833 2.270669 22 H 2.211039 2.865203 3.867899 2.960457 2.077311 23 H 1.100206 2.864798 3.867588 2.959765 3.109933 21 22 23 21 O 0.000000 22 H 3.110213 0.000000 23 H 2.077257 2.359412 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 -0.779371 0.668082 1.471082 2 6 0 -0.760376 1.296638 0.097141 3 6 0 -1.995265 0.778274 -0.696139 4 6 0 -1.995165 -0.777654 -0.696880 5 6 0 -0.760607 -1.296733 0.096431 6 6 0 -0.779516 -0.668958 1.470699 7 1 0 -0.777390 1.274832 2.371048 8 1 0 -0.748805 2.389377 0.134315 9 1 0 -2.906488 1.168777 -0.235565 10 1 0 -2.906593 -1.168727 -0.237189 11 1 0 -0.749303 -2.389499 0.132965 12 1 0 -0.777503 -1.276224 2.370316 13 1 0 -1.964026 -1.166318 -1.721856 14 1 0 -1.964719 1.167932 -1.720759 15 6 0 0.481965 0.779550 -0.660791 16 6 0 0.482042 -0.779440 -0.661000 17 6 0 2.522772 0.000001 -0.045483 18 1 0 3.190601 0.000051 0.820772 19 1 0 3.113203 -0.000115 -0.980705 20 8 0 1.688161 1.135399 0.011628 21 8 0 1.687994 -1.135271 0.011833 22 1 0 0.491156 1.179872 -1.685552 23 1 0 0.491760 -1.179540 -1.685831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0747599 1.1390767 1.0332462 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6555157839 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= 225 RedAO= T EigKep= 8.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000106 0.000045 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.604054970 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0092 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 -0.000012647 -0.000019224 0.000034690 2 6 -0.000008192 0.000034920 -0.000029721 3 6 0.000009512 -0.000034940 -0.000010945 4 6 -0.000007287 0.000030965 -0.000006725 5 6 0.000039366 -0.000031371 -0.000056761 6 6 -0.000018335 0.000020518 0.000045473 7 1 0.000019633 0.000008402 -0.000003932 8 1 -0.000008466 -0.000001191 0.000004425 9 1 -0.000001523 0.000008378 -0.000001095 10 1 -0.000000804 -0.000006516 -0.000000411 11 1 -0.000006924 0.000002471 0.000005781 12 1 0.000011456 -0.000006333 -0.000004226 13 1 -0.000000902 -0.000010115 0.000002301 14 1 0.000001306 0.000008767 0.000004791 15 6 0.000069288 0.000061167 -0.000081127 16 6 0.000053020 -0.000049306 -0.000050710 17 6 0.000066211 0.000002089 -0.000216559 18 1 0.000002812 -0.000003401 -0.000021538 19 1 0.000016458 -0.000000371 -0.000019132 20 8 -0.000090785 -0.000117678 0.000209118 21 8 -0.000081268 0.000104256 0.000214973 22 1 -0.000019054 -0.000015710 -0.000005383 23 1 -0.000032876 0.000014224 -0.000013286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216559 RMS 0.000056861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091415 RMS 0.000018970 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -2.62D-06 DEPred=-1.15D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 3.0789D+00 4.3781D-02 Trust test= 2.28D+00 RLast= 1.46D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00493 0.00585 0.01174 0.01179 0.02113 Eigenvalues --- 0.02211 0.02662 0.03031 0.03457 0.03954 Eigenvalues --- 0.04561 0.04739 0.04804 0.05067 0.05142 Eigenvalues --- 0.05260 0.05324 0.05991 0.06929 0.07218 Eigenvalues --- 0.07854 0.07865 0.07987 0.08242 0.08713 Eigenvalues --- 0.09134 0.09733 0.10006 0.10342 0.10900 Eigenvalues --- 0.11752 0.12145 0.12258 0.15979 0.16007 Eigenvalues --- 0.17147 0.18992 0.20980 0.22065 0.23433 Eigenvalues --- 0.25325 0.27160 0.28222 0.30009 0.33223 Eigenvalues --- 0.33824 0.33831 0.33868 0.33876 0.34387 Eigenvalues --- 0.34934 0.34997 0.35155 0.35165 0.35816 Eigenvalues --- 0.35942 0.38042 0.39219 0.39734 0.41122 Eigenvalues --- 0.42749 0.45749 0.50341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.26888757D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20157 0.01408 -0.22480 0.01065 -0.00150 Iteration 1 RMS(Cart)= 0.00302015 RMS(Int)= 0.00001984 Iteration 2 RMS(Cart)= 0.00001317 RMS(Int)= 0.00001700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85540 0.00003 0.00013 0.00003 0.00016 2.85555 R2 2.52664 -0.00001 -0.00012 0.00010 -0.00002 2.52662 R3 2.05110 0.00000 -0.00004 0.00003 -0.00001 2.05109 R4 2.94151 0.00000 0.00014 -0.00006 0.00008 2.94160 R5 2.06629 0.00000 0.00003 -0.00003 0.00000 2.06629 R6 2.91854 0.00001 -0.00010 -0.00015 -0.00025 2.91829 R7 2.94028 0.00000 0.00010 -0.00012 -0.00002 2.94026 R8 2.06573 0.00000 -0.00001 0.00002 0.00000 2.06573 R9 2.07234 0.00000 -0.00002 0.00001 -0.00001 2.07234 R10 2.94150 0.00001 0.00011 -0.00004 0.00007 2.94157 R11 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R12 2.07234 0.00000 -0.00001 0.00001 0.00000 2.07234 R13 2.85535 0.00004 0.00013 0.00004 0.00017 2.85552 R14 2.06629 0.00000 0.00001 -0.00002 0.00000 2.06629 R15 2.91868 -0.00002 0.00001 -0.00032 -0.00031 2.91837 R16 2.05110 0.00000 -0.00002 0.00002 -0.00001 2.05110 R17 2.94607 0.00000 0.00056 0.00008 0.00064 2.94670 R18 2.69489 -0.00001 0.00031 -0.00007 0.00024 2.69513 R19 2.07911 0.00000 0.00004 -0.00002 0.00002 2.07913 R20 2.69486 0.00000 0.00032 -0.00006 0.00025 2.69511 R21 2.07909 0.00000 0.00004 -0.00001 0.00004 2.07912 R22 2.06698 -0.00002 -0.00019 -0.00002 -0.00021 2.06677 R23 2.09005 0.00002 0.00012 0.00002 0.00014 2.09019 R24 2.66509 -0.00001 -0.00008 -0.00002 -0.00011 2.66499 R25 2.66510 -0.00003 -0.00015 -0.00003 -0.00018 2.66492 A1 1.99954 0.00000 0.00005 -0.00001 0.00005 1.99958 A2 2.11926 -0.00001 -0.00002 -0.00008 -0.00010 2.11916 A3 2.16428 0.00001 -0.00004 0.00009 0.00005 2.16432 A4 1.89115 0.00001 0.00000 0.00004 0.00004 1.89118 A5 1.96594 -0.00001 -0.00003 -0.00002 -0.00005 1.96589 A6 1.89344 0.00000 0.00007 -0.00009 -0.00002 1.89342 A7 1.93748 0.00000 -0.00006 -0.00003 -0.00009 1.93740 A8 1.85101 -0.00001 -0.00017 0.00004 -0.00014 1.85087 A9 1.92066 0.00001 0.00019 0.00006 0.00025 1.92091 A10 1.91050 0.00000 0.00006 0.00002 0.00008 1.91057 A11 1.90458 0.00000 -0.00009 0.00004 -0.00005 1.90453 A12 1.91318 -0.00001 0.00000 -0.00008 -0.00008 1.91311 A13 1.93637 0.00000 -0.00001 0.00002 0.00001 1.93638 A14 1.93358 0.00001 0.00001 0.00005 0.00006 1.93363 A15 1.86497 0.00000 0.00002 -0.00004 -0.00002 1.86495 A16 1.91058 0.00000 0.00003 0.00002 0.00005 1.91063 A17 1.93638 0.00000 -0.00004 0.00004 0.00000 1.93639 A18 1.93356 0.00001 0.00005 0.00001 0.00007 1.93363 A19 1.90462 0.00000 -0.00007 0.00000 -0.00007 1.90456 A20 1.91308 -0.00001 0.00002 -0.00005 -0.00003 1.91305 A21 1.86495 0.00000 0.00001 -0.00003 -0.00002 1.86492 A22 1.89132 0.00001 0.00001 -0.00004 -0.00003 1.89128 A23 1.93746 0.00000 -0.00011 0.00002 -0.00008 1.93738 A24 1.85094 -0.00001 -0.00012 0.00006 -0.00006 1.85088 A25 1.96596 -0.00001 -0.00001 -0.00006 -0.00006 1.96590 A26 1.89331 0.00000 -0.00004 0.00003 -0.00001 1.89329 A27 1.92068 0.00000 0.00026 -0.00001 0.00026 1.92094 A28 1.99955 0.00000 0.00012 -0.00006 0.00006 1.99960 A29 2.16428 0.00001 -0.00009 0.00013 0.00004 2.16431 A30 2.11925 -0.00001 -0.00004 -0.00006 -0.00010 2.11914 A31 1.91231 0.00000 -0.00002 -0.00001 -0.00003 1.91228 A32 1.94489 0.00000 0.00012 0.00005 0.00019 1.94508 A33 1.91983 -0.00001 0.00009 0.00013 0.00021 1.92005 A34 1.82301 -0.00002 -0.00056 -0.00009 -0.00069 1.82233 A35 1.94307 0.00001 -0.00005 -0.00007 -0.00012 1.94295 A36 1.91912 0.00002 0.00039 -0.00001 0.00039 1.91951 A37 1.91221 0.00001 -0.00002 0.00002 0.00001 1.91222 A38 1.94489 0.00000 0.00007 0.00001 0.00011 1.94500 A39 1.91996 -0.00002 0.00016 0.00006 0.00023 1.92019 A40 1.82296 -0.00002 -0.00057 -0.00004 -0.00065 1.82231 A41 1.94312 0.00001 -0.00005 -0.00011 -0.00016 1.94296 A42 1.91907 0.00002 0.00038 0.00005 0.00043 1.91950 A43 1.92169 -0.00001 0.00020 0.00009 0.00029 1.92198 A44 1.90627 -0.00002 0.00012 0.00009 0.00023 1.90650 A45 1.90630 -0.00003 0.00013 0.00002 0.00017 1.90647 A46 1.92863 0.00005 0.00038 0.00002 0.00041 1.92905 A47 1.92865 0.00005 0.00044 -0.00005 0.00042 1.92908 A48 1.87144 -0.00004 -0.00130 -0.00017 -0.00157 1.86986 A49 1.85518 0.00001 -0.00214 0.00013 -0.00212 1.85306 A50 1.85513 0.00001 -0.00216 0.00013 -0.00214 1.85299 D1 1.00309 -0.00001 -0.00011 -0.00005 -0.00017 1.00292 D2 -3.12974 0.00000 -0.00021 -0.00008 -0.00029 -3.13003 D3 -0.99913 0.00000 0.00005 -0.00007 -0.00001 -0.99914 D4 -2.15396 -0.00001 -0.00072 -0.00018 -0.00090 -2.15486 D5 -0.00360 -0.00001 -0.00082 -0.00020 -0.00102 -0.00462 D6 2.12702 0.00000 -0.00055 -0.00020 -0.00074 2.12627 D7 0.00004 0.00000 -0.00001 0.00004 0.00003 0.00006 D8 3.12551 0.00000 -0.00062 -0.00003 -0.00066 3.12485 D9 -3.12565 0.00001 0.00061 0.00017 0.00078 -3.12487 D10 -0.00018 0.00000 0.00000 0.00010 0.00010 -0.00008 D11 -0.95009 0.00000 0.00012 0.00010 0.00022 -0.94987 D12 1.17207 0.00000 0.00008 0.00017 0.00025 1.17232 D13 -3.07423 0.00000 0.00006 0.00009 0.00015 -3.07408 D14 -3.11754 0.00000 0.00019 0.00012 0.00031 -3.11723 D15 -0.99538 0.00001 0.00016 0.00018 0.00034 -0.99504 D16 1.04150 0.00000 0.00014 0.00010 0.00024 1.04175 D17 1.07977 0.00000 0.00011 0.00004 0.00014 1.07991 D18 -3.08126 0.00000 0.00007 0.00010 0.00017 -3.08108 D19 -1.04437 0.00000 0.00005 0.00002 0.00007 -1.04430 D20 0.94691 0.00000 -0.00018 0.00015 -0.00003 0.94688 D21 -1.06182 0.00002 0.00045 0.00025 0.00071 -1.06111 D22 3.08833 0.00001 -0.00020 0.00014 -0.00006 3.08826 D23 -1.08140 -0.00001 -0.00013 0.00013 0.00000 -1.08140 D24 -3.09013 0.00002 0.00050 0.00023 0.00075 -3.08938 D25 1.06002 0.00000 -0.00014 0.00012 -0.00003 1.05999 D26 3.10492 -0.00001 -0.00005 0.00011 0.00006 3.10497 D27 1.09619 0.00002 0.00058 0.00021 0.00080 1.09699 D28 -1.03685 0.00000 -0.00007 0.00010 0.00003 -1.03682 D29 0.00045 0.00000 0.00001 -0.00016 -0.00015 0.00030 D30 2.10346 0.00000 -0.00008 -0.00011 -0.00020 2.10326 D31 -2.11130 0.00000 -0.00006 -0.00012 -0.00018 -2.11148 D32 -2.10245 0.00000 0.00009 -0.00023 -0.00014 -2.10259 D33 0.00056 0.00000 0.00000 -0.00018 -0.00019 0.00037 D34 2.06899 0.00000 0.00002 -0.00019 -0.00017 2.06882 D35 2.11227 0.00000 0.00006 -0.00022 -0.00016 2.11212 D36 -2.06790 0.00000 -0.00003 -0.00017 -0.00021 -2.06811 D37 0.00053 0.00000 -0.00001 -0.00018 -0.00019 0.00034 D38 0.94943 0.00000 -0.00016 0.00017 0.00000 0.94943 D39 3.11701 0.00000 -0.00024 0.00008 -0.00016 3.11685 D40 -1.08033 0.00000 -0.00006 0.00012 0.00007 -1.08026 D41 -1.17283 0.00000 -0.00009 0.00010 0.00001 -1.17282 D42 0.99475 0.00000 -0.00017 0.00002 -0.00015 0.99460 D43 3.08060 0.00000 0.00002 0.00006 0.00007 3.08067 D44 3.07354 0.00000 -0.00007 0.00017 0.00009 3.07363 D45 -1.04207 0.00000 -0.00015 0.00008 -0.00006 -1.04213 D46 1.04378 0.00000 0.00004 0.00012 0.00016 1.04394 D47 -1.00295 0.00000 0.00013 -0.00006 0.00007 -1.00288 D48 2.15430 0.00001 0.00072 0.00001 0.00073 2.15503 D49 3.12977 0.00000 0.00027 -0.00002 0.00024 3.13001 D50 0.00384 0.00001 0.00086 0.00005 0.00090 0.00474 D51 0.99920 0.00000 -0.00003 0.00001 -0.00003 0.99917 D52 -2.12673 0.00000 0.00056 0.00008 0.00063 -2.12610 D53 1.08099 0.00000 -0.00005 0.00003 -0.00002 1.08097 D54 3.08959 -0.00001 -0.00072 0.00000 -0.00074 3.08884 D55 -1.06052 0.00000 -0.00008 0.00011 0.00004 -1.06049 D56 -0.94743 0.00000 0.00003 0.00003 0.00006 -0.94737 D57 1.06117 -0.00002 -0.00064 0.00000 -0.00066 1.06051 D58 -3.08894 0.00000 0.00000 0.00011 0.00011 -3.08882 D59 -3.10539 0.00000 -0.00011 0.00009 -0.00002 -3.10541 D60 -1.09679 -0.00001 -0.00078 0.00005 -0.00074 -1.09753 D61 1.03629 0.00000 -0.00014 0.00017 0.00004 1.03632 D62 0.00034 0.00000 0.00013 -0.00013 -0.00001 0.00034 D63 -2.08488 0.00001 0.00037 -0.00014 0.00022 -2.08466 D64 2.12803 -0.00001 0.00029 -0.00011 0.00017 2.12820 D65 2.08564 -0.00001 -0.00005 -0.00014 -0.00018 2.08546 D66 0.00042 0.00000 0.00019 -0.00014 0.00005 0.00047 D67 -2.06986 -0.00003 0.00011 -0.00012 0.00000 -2.06986 D68 -2.12721 0.00001 0.00006 -0.00024 -0.00018 -2.12739 D69 2.07075 0.00002 0.00030 -0.00024 0.00005 2.07081 D70 0.00048 0.00000 0.00022 -0.00022 0.00000 0.00048 D71 2.40683 0.00005 0.00536 0.00014 0.00547 2.41230 D72 0.34365 0.00006 0.00565 0.00019 0.00581 0.34946 D73 -1.74290 0.00004 0.00582 0.00032 0.00614 -1.73676 D74 -2.40736 -0.00005 -0.00564 0.00004 -0.00558 -2.41294 D75 -0.34433 -0.00006 -0.00597 0.00005 -0.00589 -0.35023 D76 1.74223 -0.00004 -0.00616 -0.00009 -0.00624 1.73600 D77 -2.64649 -0.00002 -0.00955 -0.00009 -0.00962 -2.65611 D78 1.52020 -0.00003 -0.01011 -0.00027 -0.01040 1.50980 D79 -0.58282 -0.00009 -0.01007 -0.00011 -0.01018 -0.59300 D80 2.64676 0.00003 0.00968 0.00003 0.00969 2.65644 D81 -1.51989 0.00003 0.01029 0.00012 0.01042 -1.50947 D82 0.58311 0.00009 0.01020 0.00001 0.01020 0.59332 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016126 0.001800 NO RMS Displacement 0.003024 0.001200 NO Predicted change in Energy=-2.319748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862644 0.592722 1.417862 2 6 0 -0.758051 1.247252 0.059901 3 6 0 -1.901761 0.694795 -0.839989 4 6 0 -1.837346 -0.859595 -0.864581 5 6 0 -0.650980 -1.343794 0.019232 6 6 0 -0.807489 -0.743004 1.396875 7 1 0 -0.958213 1.182175 2.324220 8 1 0 -0.795017 2.338682 0.114800 9 1 0 -2.862809 1.039977 -0.449874 10 1 0 -2.766181 -1.295244 -0.487172 11 1 0 -0.597777 -2.435737 0.039847 12 1 0 -0.852900 -1.366450 2.284192 13 1 0 -1.706992 -1.227584 -1.889372 14 1 0 -1.803977 1.104475 -1.852512 15 6 0 0.561987 0.794554 -0.601462 16 6 0 0.626532 -0.763250 -0.625671 17 6 0 2.577577 0.085681 0.158916 18 1 0 3.181144 0.096608 1.070911 19 1 0 3.232634 0.126354 -0.731399 20 8 0 1.694006 1.184727 0.173356 21 8 0 1.787575 -1.082307 0.138662 22 1 0 0.638067 1.213926 -1.615778 23 1 0 0.736221 -1.143217 -1.652358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511094 0.000000 3 C 2.487583 1.556625 0.000000 4 C 2.875555 2.541328 1.555919 0.000000 5 C 2.398137 2.593576 2.541370 1.556612 0.000000 6 C 1.337029 2.398137 2.875458 2.487646 1.511074 7 H 1.085391 2.274080 3.337670 3.887178 3.433348 8 H 2.179660 1.093435 2.199743 3.503515 3.686531 9 H 2.772929 2.175509 1.093139 2.198166 3.285517 10 H 3.288924 3.285751 2.198171 1.093143 2.175518 11 H 3.337760 3.686529 3.503529 2.199715 1.093432 12 H 2.142190 3.433352 3.887074 3.337785 2.274055 13 H 3.868363 3.290131 2.198790 1.096633 2.184362 14 H 3.441416 2.184416 1.096633 2.198794 3.290419 15 C 2.479512 1.544292 2.477277 2.926131 2.535564 16 C 2.869204 2.535587 2.926448 2.477309 1.544334 17 C 3.698264 3.533478 4.629611 4.629540 3.533622 18 H 4.088854 4.226510 5.463085 5.463122 4.226814 19 H 4.648454 4.219969 5.166907 5.166675 4.219862 20 O 2.904432 2.455477 3.767817 4.210347 3.451975 21 O 3.386109 3.451559 4.210350 3.767778 2.455440 22 H 3.441075 2.181320 2.705933 3.315337 3.298004 23 H 3.872480 3.298337 3.316200 2.706341 2.181461 6 7 8 9 10 6 C 0.000000 7 H 2.142194 0.000000 8 H 3.337762 2.499135 0.000000 9 H 3.288441 3.367983 2.506244 0.000000 10 H 2.773279 4.160562 4.177712 2.337517 0.000000 11 H 2.179645 4.293898 4.779079 4.177414 2.506082 12 H 1.085393 2.551113 4.293904 4.160017 3.368408 13 H 3.441416 4.911411 4.191259 2.924021 1.758586 14 H 3.868422 4.262212 2.532111 1.758601 2.923806 15 C 2.869303 3.319770 2.176883 3.436924 3.931542 16 C 2.479419 3.872719 3.491573 3.931671 3.436961 17 C 3.698369 4.288665 4.056149 5.556897 5.556989 18 H 4.089058 4.459093 4.663785 6.303341 6.303614 19 H 4.648433 5.292897 4.672517 6.169959 6.169795 20 O 3.386831 3.414746 2.744135 4.601515 5.145855 21 O 2.903891 4.176588 4.286433 5.145536 4.601489 22 H 3.872375 4.251200 2.512709 3.694012 4.377052 23 H 3.441080 4.908332 4.194181 4.377822 3.694264 11 12 13 14 15 11 H 0.000000 12 H 2.499109 0.000000 13 H 2.532169 4.262322 0.000000 14 H 4.191545 4.911450 2.334366 0.000000 15 C 3.491577 3.872834 3.300912 2.694247 0.000000 16 C 2.176938 3.319619 2.694046 3.301654 1.559329 17 C 4.056427 4.288782 4.927238 4.927657 2.267879 18 H 4.664345 4.459384 5.866058 5.866314 3.184956 19 H 4.672385 5.292810 5.251091 5.251768 2.756035 20 O 4.286940 4.177423 4.651976 4.043077 1.426200 21 O 2.744347 3.414110 4.043021 4.652530 2.360605 22 H 4.193858 4.908268 3.396339 2.455932 1.100226 23 H 2.512711 4.251066 2.456132 3.397763 2.211266 16 17 18 19 20 16 C 0.000000 17 C 2.267782 0.000000 18 H 3.184931 1.093685 0.000000 19 H 2.755783 1.106081 1.803291 0.000000 20 O 2.360627 1.410251 2.049679 2.075117 0.000000 21 O 1.426191 1.410217 2.049626 2.075106 2.269230 22 H 2.211260 2.860800 3.864446 2.949020 2.077706 23 H 1.100224 2.860332 3.864067 2.948229 3.109648 21 22 23 21 O 0.000000 22 H 3.110002 0.000000 23 H 2.077692 2.359469 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 -0.781364 0.668020 1.470981 2 6 0 -0.760562 1.296745 0.097053 3 6 0 -1.994286 0.778281 -0.698059 4 6 0 -1.994234 -0.777638 -0.698773 5 6 0 -0.760750 -1.296832 0.096209 6 6 0 -0.781504 -0.669009 1.470528 7 1 0 -0.779888 1.274762 2.370945 8 1 0 -0.749333 2.389484 0.134399 9 1 0 -2.906175 1.168835 -0.238843 10 1 0 -2.906268 -1.168681 -0.240255 11 1 0 -0.749738 -2.389595 0.132834 12 1 0 -0.780081 -1.276352 2.370090 13 1 0 -1.961767 -1.166387 -1.723675 14 1 0 -1.962190 1.167978 -1.722612 15 6 0 0.482686 0.779778 -0.659199 16 6 0 0.482763 -0.779551 -0.659478 17 6 0 2.523092 -0.000037 -0.049357 18 1 0 3.198202 -0.000066 0.811094 19 1 0 3.105309 -0.000143 -0.989803 20 8 0 1.688194 1.134680 0.015220 21 8 0 1.687987 -1.134550 0.015377 22 1 0 0.493408 1.180027 -1.683984 23 1 0 0.494016 -1.179442 -1.684395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0749347 1.1389879 1.0332918 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6734220535 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= 225 RedAO= T EigKep= 8.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000246 0.000002 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.604056996 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 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 0.000004546 -0.000016258 0.000002552 2 6 -0.000028198 0.000011267 0.000000715 3 6 0.000010597 -0.000020218 0.000006213 4 6 -0.000002146 0.000018057 0.000004291 5 6 -0.000002907 -0.000009888 -0.000015996 6 6 0.000000509 0.000017961 0.000018405 7 1 0.000000417 0.000003941 -0.000001399 8 1 0.000000671 -0.000000926 0.000001284 9 1 -0.000001425 0.000003441 -0.000000997 10 1 -0.000000107 -0.000002249 -0.000000265 11 1 0.000002522 -0.000000032 0.000002049 12 1 -0.000002335 -0.000003058 -0.000003023 13 1 -0.000001530 -0.000003869 -0.000001004 14 1 -0.000000766 0.000003659 0.000000164 15 6 0.000027409 0.000024514 0.000012499 16 6 0.000003331 -0.000027398 0.000029616 17 6 -0.000007414 0.000003384 0.000045904 18 1 -0.000003053 0.000002088 0.000000447 19 1 -0.000003613 0.000000386 0.000001324 20 8 -0.000000592 0.000016552 -0.000047445 21 8 0.000003220 -0.000018947 -0.000059242 22 1 0.000005197 0.000001051 0.000002948 23 1 -0.000004331 -0.000003460 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059242 RMS 0.000014782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025746 RMS 0.000005519 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.03D-06 DEPred=-2.32D-06 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 3.0789D+00 8.7002D-02 Trust test= 8.73D-01 RLast= 2.90D-02 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00490 0.00665 0.01171 0.01187 0.02112 Eigenvalues --- 0.02210 0.02661 0.03030 0.03457 0.03953 Eigenvalues --- 0.04549 0.04738 0.04804 0.05064 0.05142 Eigenvalues --- 0.05259 0.05324 0.05994 0.06934 0.07231 Eigenvalues --- 0.07854 0.07866 0.07983 0.08217 0.08741 Eigenvalues --- 0.09139 0.09736 0.10002 0.10332 0.10899 Eigenvalues --- 0.11740 0.12135 0.12234 0.15951 0.15998 Eigenvalues --- 0.17140 0.18998 0.20708 0.22017 0.23395 Eigenvalues --- 0.25304 0.27128 0.28220 0.30004 0.33219 Eigenvalues --- 0.33824 0.33830 0.33868 0.33875 0.34378 Eigenvalues --- 0.34935 0.34997 0.35155 0.35165 0.35815 Eigenvalues --- 0.35941 0.37965 0.39189 0.39761 0.41125 Eigenvalues --- 0.42712 0.45744 0.50463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.06546754D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84881 0.17484 -0.02510 -0.00355 0.00500 Iteration 1 RMS(Cart)= 0.00053270 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85555 0.00001 0.00001 0.00001 0.00001 2.85557 R2 2.52662 0.00000 -0.00001 -0.00001 -0.00002 2.52660 R3 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R4 2.94160 0.00000 0.00000 -0.00002 -0.00002 2.94158 R5 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R6 2.91829 0.00002 0.00002 0.00010 0.00011 2.91840 R7 2.94026 -0.00001 -0.00001 -0.00004 -0.00004 2.94022 R8 2.06573 0.00000 0.00000 0.00001 0.00000 2.06574 R9 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R10 2.94157 0.00000 0.00000 0.00000 -0.00001 2.94157 R11 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R12 2.07234 0.00000 0.00000 0.00001 0.00001 2.07234 R13 2.85552 0.00002 0.00000 0.00003 0.00004 2.85555 R14 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R15 2.91837 0.00000 0.00004 0.00002 0.00006 2.91843 R16 2.05110 0.00000 0.00000 0.00000 0.00000 2.05109 R17 2.94670 0.00003 -0.00006 0.00005 -0.00001 2.94669 R18 2.69513 -0.00002 -0.00003 -0.00005 -0.00007 2.69505 R19 2.07913 0.00000 0.00000 -0.00001 -0.00001 2.07912 R20 2.69511 -0.00002 -0.00003 -0.00004 -0.00006 2.69505 R21 2.07912 0.00000 -0.00001 0.00000 -0.00001 2.07912 R22 2.06677 0.00000 0.00004 -0.00001 0.00003 2.06680 R23 2.09019 0.00000 -0.00002 0.00000 -0.00002 2.09017 R24 2.66499 0.00000 0.00002 0.00000 0.00002 2.66501 R25 2.66492 0.00001 0.00003 0.00001 0.00004 2.66497 A1 1.99958 0.00000 -0.00001 0.00001 0.00000 1.99958 A2 2.11916 -0.00001 0.00002 -0.00004 -0.00002 2.11914 A3 2.16432 0.00000 -0.00001 0.00003 0.00002 2.16434 A4 1.89118 0.00000 0.00001 0.00002 0.00003 1.89122 A5 1.96589 0.00000 0.00000 0.00000 0.00000 1.96589 A6 1.89342 0.00000 0.00000 -0.00003 -0.00003 1.89339 A7 1.93740 0.00000 0.00000 0.00002 0.00002 1.93742 A8 1.85087 0.00000 0.00002 -0.00002 0.00000 1.85087 A9 1.92091 0.00000 -0.00002 0.00000 -0.00002 1.92089 A10 1.91057 0.00001 -0.00001 0.00003 0.00002 1.91060 A11 1.90453 0.00000 0.00001 -0.00001 0.00000 1.90453 A12 1.91311 0.00000 0.00000 -0.00003 -0.00003 1.91308 A13 1.93638 0.00000 0.00000 0.00001 0.00002 1.93640 A14 1.93363 0.00000 -0.00001 0.00003 0.00002 1.93365 A15 1.86495 0.00000 0.00000 -0.00004 -0.00003 1.86492 A16 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91062 A17 1.93639 0.00000 -0.00001 0.00003 0.00002 1.93641 A18 1.93363 0.00000 -0.00001 0.00003 0.00002 1.93365 A19 1.90456 0.00000 0.00000 0.00000 0.00000 1.90456 A20 1.91305 0.00000 0.00001 -0.00002 -0.00001 1.91304 A21 1.86492 0.00000 0.00001 -0.00003 -0.00002 1.86490 A22 1.89128 0.00000 0.00000 -0.00001 0.00000 1.89128 A23 1.93738 0.00000 0.00000 0.00003 0.00002 1.93740 A24 1.85088 0.00000 0.00002 -0.00001 0.00001 1.85088 A25 1.96590 0.00000 0.00000 -0.00001 -0.00001 1.96589 A26 1.89329 0.00000 0.00000 0.00001 0.00000 1.89330 A27 1.92094 0.00000 -0.00002 -0.00001 -0.00002 1.92091 A28 1.99960 0.00000 -0.00001 0.00000 -0.00001 1.99960 A29 2.16431 0.00000 -0.00001 0.00003 0.00002 2.16433 A30 2.11914 0.00000 0.00002 -0.00003 -0.00002 2.11913 A31 1.91228 -0.00001 0.00000 -0.00003 -0.00003 1.91225 A32 1.94508 0.00000 -0.00001 0.00000 -0.00001 1.94507 A33 1.92005 0.00000 -0.00004 0.00000 -0.00004 1.92001 A34 1.82233 0.00001 0.00011 0.00000 0.00011 1.82244 A35 1.94295 0.00000 0.00002 0.00001 0.00003 1.94297 A36 1.91951 0.00000 -0.00007 0.00002 -0.00005 1.91946 A37 1.91222 0.00000 0.00000 0.00001 0.00001 1.91223 A38 1.94500 0.00001 0.00000 0.00002 0.00002 1.94502 A39 1.92019 0.00000 -0.00004 -0.00004 -0.00008 1.92011 A40 1.82231 0.00000 0.00010 0.00000 0.00010 1.82241 A41 1.94296 0.00000 0.00003 -0.00001 0.00001 1.94297 A42 1.91950 0.00000 -0.00008 0.00003 -0.00005 1.91946 A43 1.92198 0.00000 -0.00006 0.00001 -0.00005 1.92193 A44 1.90650 0.00000 -0.00004 -0.00001 -0.00006 1.90645 A45 1.90647 0.00001 -0.00003 0.00000 -0.00003 1.90644 A46 1.92905 -0.00001 -0.00007 -0.00001 -0.00007 1.92897 A47 1.92908 -0.00001 -0.00007 0.00000 -0.00007 1.92901 A48 1.86986 0.00001 0.00028 0.00000 0.00029 1.87015 A49 1.85306 0.00000 0.00037 -0.00001 0.00037 1.85343 A50 1.85299 0.00000 0.00038 0.00001 0.00040 1.85339 D1 1.00292 0.00000 0.00002 -0.00005 -0.00003 1.00288 D2 -3.13003 0.00000 0.00002 0.00000 0.00002 -3.13001 D3 -0.99914 0.00000 -0.00001 -0.00002 -0.00003 -0.99917 D4 -2.15486 0.00000 0.00006 -0.00006 0.00001 -2.15485 D5 -0.00462 0.00000 0.00006 -0.00001 0.00005 -0.00456 D6 2.12627 0.00000 0.00003 -0.00003 0.00000 2.12627 D7 0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00005 D8 3.12485 0.00000 0.00004 0.00003 0.00007 3.12492 D9 -3.12487 0.00000 -0.00006 0.00000 -0.00005 -3.12493 D10 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00005 D11 -0.94987 0.00000 0.00000 0.00009 0.00009 -0.94978 D12 1.17232 0.00000 0.00001 0.00012 0.00012 1.17244 D13 -3.07408 0.00000 0.00002 0.00005 0.00007 -3.07401 D14 -3.11723 0.00000 0.00000 0.00005 0.00006 -3.11717 D15 -0.99504 0.00000 0.00001 0.00008 0.00009 -0.99495 D16 1.04175 0.00000 0.00002 0.00002 0.00004 1.04178 D17 1.07991 0.00000 0.00001 0.00005 0.00007 1.07998 D18 -3.08108 0.00000 0.00002 0.00009 0.00010 -3.08098 D19 -1.04430 0.00000 0.00003 0.00002 0.00005 -1.04425 D20 0.94688 0.00000 0.00003 0.00007 0.00010 0.94697 D21 -1.06111 0.00000 -0.00010 0.00009 -0.00001 -1.06112 D22 3.08826 0.00000 0.00002 0.00006 0.00008 3.08835 D23 -1.08140 0.00000 0.00001 0.00007 0.00007 -1.08133 D24 -3.08938 0.00000 -0.00012 0.00008 -0.00004 -3.08942 D25 1.05999 0.00000 0.00000 0.00005 0.00006 1.06005 D26 3.10497 0.00000 0.00001 0.00005 0.00006 3.10503 D27 1.09699 0.00000 -0.00012 0.00007 -0.00005 1.09694 D28 -1.03682 0.00000 0.00001 0.00004 0.00005 -1.03678 D29 0.00030 0.00000 -0.00002 -0.00008 -0.00011 0.00020 D30 2.10326 0.00000 -0.00003 -0.00007 -0.00010 2.10316 D31 -2.11148 0.00000 -0.00003 -0.00007 -0.00010 -2.11158 D32 -2.10259 0.00000 -0.00003 -0.00010 -0.00013 -2.10272 D33 0.00037 0.00000 -0.00004 -0.00008 -0.00012 0.00025 D34 2.06882 0.00000 -0.00004 -0.00009 -0.00012 2.06870 D35 2.11212 0.00000 -0.00003 -0.00008 -0.00011 2.11200 D36 -2.06811 0.00000 -0.00004 -0.00007 -0.00010 -2.06821 D37 0.00034 0.00000 -0.00004 -0.00007 -0.00011 0.00023 D38 0.94943 0.00000 0.00003 0.00003 0.00006 0.94949 D39 3.11685 0.00000 0.00003 0.00004 0.00007 3.11692 D40 -1.08026 0.00000 0.00002 0.00003 0.00006 -1.08021 D41 -1.17282 0.00000 0.00004 0.00000 0.00004 -1.17278 D42 0.99460 0.00000 0.00004 0.00001 0.00005 0.99465 D43 3.08067 0.00000 0.00003 0.00001 0.00004 3.08071 D44 3.07363 0.00000 0.00002 0.00005 0.00008 3.07371 D45 -1.04213 0.00000 0.00003 0.00005 0.00008 -1.04205 D46 1.04394 0.00000 0.00002 0.00005 0.00007 1.04401 D47 -1.00288 0.00000 -0.00001 0.00002 0.00001 -1.00287 D48 2.15503 0.00000 -0.00006 -0.00002 -0.00008 2.15496 D49 3.13001 0.00000 -0.00001 -0.00001 -0.00002 3.13000 D50 0.00474 0.00000 -0.00006 -0.00004 -0.00010 0.00464 D51 0.99917 0.00000 0.00002 0.00000 0.00002 0.99919 D52 -2.12610 0.00000 -0.00003 -0.00003 -0.00007 -2.12616 D53 1.08097 0.00000 0.00001 0.00005 0.00006 1.08103 D54 3.08884 0.00000 0.00013 0.00007 0.00020 3.08904 D55 -1.06049 0.00000 0.00000 0.00009 0.00009 -1.06040 D56 -0.94737 0.00000 -0.00001 0.00006 0.00006 -0.94731 D57 1.06051 0.00000 0.00012 0.00008 0.00020 1.06071 D58 -3.08882 0.00000 -0.00001 0.00010 0.00009 -3.08873 D59 -3.10541 0.00000 0.00000 0.00008 0.00008 -3.10533 D60 -1.09753 0.00000 0.00013 0.00009 0.00022 -1.09731 D61 1.03632 0.00000 0.00000 0.00011 0.00011 1.03644 D62 0.00034 0.00000 -0.00001 -0.00009 -0.00010 0.00024 D63 -2.08466 -0.00001 -0.00007 -0.00012 -0.00018 -2.08484 D64 2.12820 0.00000 -0.00005 -0.00014 -0.00019 2.12801 D65 2.08546 0.00000 0.00003 -0.00010 -0.00007 2.08539 D66 0.00047 0.00000 -0.00002 -0.00013 -0.00015 0.00032 D67 -2.06986 0.00000 0.00000 -0.00015 -0.00016 -2.07001 D68 -2.12739 0.00000 0.00002 -0.00007 -0.00005 -2.12743 D69 2.07081 -0.00001 -0.00003 -0.00010 -0.00013 2.07068 D70 0.00048 0.00000 -0.00001 -0.00012 -0.00014 0.00034 D71 2.41230 -0.00001 -0.00096 0.00007 -0.00088 2.41141 D72 0.34946 -0.00001 -0.00101 0.00010 -0.00091 0.34855 D73 -1.73676 -0.00001 -0.00106 0.00008 -0.00098 -1.73774 D74 -2.41294 0.00001 0.00099 0.00008 0.00107 -2.41187 D75 -0.35023 0.00001 0.00105 0.00011 0.00115 -0.34907 D76 1.73600 0.00001 0.00110 0.00010 0.00120 1.73720 D77 -2.65611 0.00000 0.00169 -0.00004 0.00165 -2.65446 D78 1.50980 0.00001 0.00183 -0.00004 0.00179 1.51159 D79 -0.59300 0.00002 0.00178 -0.00004 0.00174 -0.59126 D80 2.65644 -0.00001 -0.00171 -0.00005 -0.00176 2.65468 D81 -1.50947 -0.00001 -0.00185 -0.00004 -0.00188 -1.51135 D82 0.59332 -0.00002 -0.00179 -0.00004 -0.00184 0.59148 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002812 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-8.685652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862272 0.592745 1.417760 2 6 0 -0.758029 1.247256 0.059756 3 6 0 -1.901894 0.694753 -0.839892 4 6 0 -1.837527 -0.859617 -0.864416 5 6 0 -0.650924 -1.343785 0.019092 6 6 0 -0.807089 -0.742971 1.396786 7 1 0 -0.957667 1.182229 2.324118 8 1 0 -0.794992 2.338685 0.114648 9 1 0 -2.862870 1.039999 -0.449650 10 1 0 -2.766263 -1.295241 -0.486733 11 1 0 -0.597673 -2.435724 0.039717 12 1 0 -0.852328 -1.366424 2.284106 13 1 0 -1.707463 -1.227687 -1.889218 14 1 0 -1.804272 1.104398 -1.852448 15 6 0 0.561944 0.794572 -0.601890 16 6 0 0.626445 -0.763226 -0.626162 17 6 0 2.577512 0.085658 0.159379 18 1 0 3.179728 0.096444 1.072288 19 1 0 3.233930 0.126496 -0.729911 20 8 0 1.694067 1.184832 0.172661 21 8 0 1.787703 -1.082462 0.137704 22 1 0 0.637795 1.213998 -1.616196 23 1 0 0.735747 -1.143182 -1.652892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511101 0.000000 3 C 2.487612 1.556616 0.000000 4 C 2.875553 2.541323 1.555895 0.000000 5 C 2.398143 2.593572 2.541341 1.556609 0.000000 6 C 1.337020 2.398137 2.875478 2.487658 1.511094 7 H 1.085392 2.274075 3.337687 3.887163 3.433363 8 H 2.179664 1.093433 2.199748 3.503510 3.686525 9 H 2.773022 2.175501 1.093142 2.198159 3.285552 10 H 3.288885 3.285718 2.198165 1.093144 2.175518 11 H 3.337760 3.686524 3.503511 2.199729 1.093432 12 H 2.142194 3.433358 3.887081 3.337763 2.274064 13 H 3.868388 3.290177 2.198787 1.096636 2.184354 14 H 3.441426 2.184389 1.096635 2.198788 3.290360 15 C 2.479539 1.544353 2.477318 2.926213 2.535594 16 C 2.869243 2.535604 2.926410 2.477340 1.544367 17 C 3.697672 3.533422 4.629754 4.629717 3.533523 18 H 4.086983 4.225579 5.462352 5.462392 4.225799 19 H 4.648522 4.220831 5.168337 5.168190 4.220761 20 O 2.904429 2.455488 3.767808 4.210399 3.452024 21 O 3.386330 3.451726 4.210381 3.767784 2.455455 22 H 3.441082 2.181340 2.705971 3.315459 3.298062 23 H 3.872468 3.298290 3.316039 2.706259 2.181427 6 7 8 9 10 6 C 0.000000 7 H 2.142199 0.000000 8 H 3.337758 2.499121 0.000000 9 H 3.288547 3.368058 2.506219 0.000000 10 H 2.773267 4.160500 4.177677 2.337531 0.000000 11 H 2.179657 4.293911 4.779072 4.177470 2.506120 12 H 1.085393 2.551143 4.293910 4.160117 3.368347 13 H 3.441430 4.911424 4.191311 2.923991 1.758575 14 H 3.868419 4.262217 2.532109 1.758585 2.923845 15 C 2.869320 3.319792 2.176921 3.436970 3.931608 16 C 2.479465 3.872771 3.491580 3.931678 3.436997 17 C 3.697747 4.287896 4.056096 5.556928 5.557003 18 H 4.087130 4.456910 4.662952 6.302347 6.302551 19 H 4.648511 5.292556 4.673251 6.171224 6.171126 20 O 3.386841 3.414743 2.744113 4.601513 5.145883 21 O 2.904047 4.176876 4.286618 5.145644 4.601500 22 H 3.872399 4.251185 2.512692 3.694017 4.377165 23 H 3.441082 4.908339 4.194133 4.377683 3.694201 11 12 13 14 15 11 H 0.000000 12 H 2.499107 0.000000 13 H 2.532149 4.262292 0.000000 14 H 4.191496 4.911439 2.334383 0.000000 15 C 3.491588 3.872860 3.301053 2.694227 0.000000 16 C 2.176950 3.319680 2.694097 3.301542 1.559322 17 C 4.056290 4.287985 4.927742 4.928013 2.268173 18 H 4.663351 4.457125 5.865874 5.866030 3.184816 19 H 4.673166 5.292506 5.253111 5.253557 2.757214 20 O 4.286977 4.177468 4.652096 4.043008 1.426161 21 O 2.744255 3.414299 4.042980 4.652456 2.360666 22 H 4.193912 4.908299 3.396557 2.455914 1.100221 23 H 2.512688 4.251091 2.456067 3.397518 2.211267 16 17 18 19 20 16 C 0.000000 17 C 2.268115 0.000000 18 H 3.184811 1.093701 0.000000 19 H 2.757055 1.106069 1.803264 0.000000 20 O 2.360692 1.410261 2.049659 2.075064 0.000000 21 O 1.426157 1.410239 2.049635 2.075069 2.269496 22 H 2.211268 2.861524 3.865009 2.950946 2.077636 23 H 1.100222 2.861202 3.864754 2.950406 3.109770 21 22 23 21 O 0.000000 22 H 3.110013 0.000000 23 H 2.077626 2.359499 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 -0.781034 0.668173 1.470964 2 6 0 -0.760581 1.296758 0.096960 3 6 0 -1.994434 0.778174 -0.697855 4 6 0 -1.994415 -0.777722 -0.698345 5 6 0 -0.760721 -1.296814 0.096372 6 6 0 -0.781139 -0.668847 1.470652 7 1 0 -0.779393 1.275028 2.370853 8 1 0 -0.749356 2.389500 0.134191 9 1 0 -2.906243 1.168832 -0.238562 10 1 0 -2.906330 -1.168699 -0.239530 11 1 0 -0.749654 -2.389572 0.133110 12 1 0 -0.779546 -1.276115 2.370263 13 1 0 -1.962233 -1.166640 -1.723195 14 1 0 -1.962499 1.167742 -1.722464 15 6 0 0.482587 0.779737 -0.659512 16 6 0 0.482623 -0.779585 -0.659698 17 6 0 2.523043 -0.000035 -0.048690 18 1 0 3.196869 -0.000047 0.812785 19 1 0 3.106710 -0.000106 -0.988223 20 8 0 1.688175 1.134788 0.014604 21 8 0 1.688016 -1.134708 0.014720 22 1 0 0.493089 1.179949 -1.684308 23 1 0 0.493496 -1.179550 -1.684587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748625 1.1389922 1.0332751 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6666306309 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= 225 RedAO= T EigKep= 8.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000044 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=329172976. 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) = -500.604057083 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0092 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 0.000002772 0.000000783 -0.000002690 2 6 -0.000007453 -0.000000098 -0.000001290 3 6 0.000005294 -0.000006075 0.000004534 4 6 0.000001314 0.000006009 0.000002619 5 6 0.000002689 0.000001173 -0.000006023 6 6 0.000000841 -0.000000427 0.000005807 7 1 0.000001062 0.000002184 -0.000000430 8 1 0.000000108 -0.000000951 0.000000552 9 1 -0.000001306 0.000001372 -0.000000344 10 1 0.000000102 -0.000000789 0.000000931 11 1 0.000001852 0.000000398 0.000001172 12 1 -0.000000574 -0.000002146 -0.000001051 13 1 -0.000001279 -0.000001232 -0.000000175 14 1 -0.000000458 0.000001492 0.000000083 15 6 0.000014209 0.000012903 0.000003419 16 6 0.000006723 -0.000011473 0.000009461 17 6 0.000004144 0.000003920 -0.000001948 18 1 0.000000172 0.000000283 -0.000001939 19 1 -0.000001417 -0.000000992 -0.000001748 20 8 -0.000014867 -0.000008059 -0.000001012 21 8 -0.000010786 0.000003578 -0.000007492 22 1 0.000001937 -0.000002003 -0.000001053 23 1 -0.000005080 0.000000150 -0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014867 RMS 0.000004683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013914 RMS 0.000001914 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -8.70D-08 DEPred=-8.69D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.15D-03 DXMaxT set to 1.83D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00478 0.00684 0.01156 0.01191 0.02110 Eigenvalues --- 0.02209 0.02659 0.03027 0.03452 0.03947 Eigenvalues --- 0.04558 0.04738 0.04803 0.05067 0.05139 Eigenvalues --- 0.05252 0.05324 0.05990 0.06945 0.07251 Eigenvalues --- 0.07854 0.07866 0.07969 0.08206 0.08755 Eigenvalues --- 0.09126 0.09727 0.09990 0.10303 0.10898 Eigenvalues --- 0.11744 0.12137 0.12236 0.15891 0.15994 Eigenvalues --- 0.17119 0.19001 0.20747 0.22089 0.23342 Eigenvalues --- 0.25192 0.27171 0.28205 0.29979 0.33219 Eigenvalues --- 0.33822 0.33829 0.33867 0.33873 0.34379 Eigenvalues --- 0.34934 0.34996 0.35155 0.35165 0.35814 Eigenvalues --- 0.35942 0.37951 0.39195 0.39570 0.41086 Eigenvalues --- 0.42717 0.45470 0.50365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.42914 -0.25370 -0.21031 0.01439 0.02049 Iteration 1 RMS(Cart)= 0.00006001 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00000 0.00001 -0.00001 0.00000 2.85557 R2 2.52660 0.00000 0.00001 -0.00001 0.00000 2.52660 R3 2.05109 0.00000 0.00000 0.00000 0.00000 2.05110 R4 2.94158 0.00000 -0.00001 -0.00001 -0.00002 2.94156 R5 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R6 2.91840 0.00000 0.00002 -0.00002 0.00000 2.91841 R7 2.94022 0.00000 -0.00003 0.00000 -0.00003 2.94019 R8 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R9 2.07234 0.00000 0.00000 0.00000 0.00000 2.07234 R10 2.94157 0.00000 0.00000 -0.00001 -0.00001 2.94156 R11 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R12 2.07234 0.00000 0.00000 0.00000 0.00000 2.07235 R13 2.85555 0.00000 0.00002 -0.00001 0.00002 2.85557 R14 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R15 2.91843 -0.00001 -0.00003 -0.00001 -0.00003 2.91840 R16 2.05109 0.00000 0.00000 0.00000 0.00000 2.05109 R17 2.94669 0.00000 0.00003 0.00000 0.00004 2.94673 R18 2.69505 -0.00001 -0.00003 -0.00002 -0.00005 2.69501 R19 2.07912 0.00000 -0.00001 0.00001 0.00000 2.07912 R20 2.69505 -0.00001 -0.00002 -0.00002 -0.00004 2.69501 R21 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R22 2.06680 0.00000 0.00000 0.00000 0.00000 2.06679 R23 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 R24 2.66501 0.00000 0.00000 0.00000 0.00000 2.66500 R25 2.66497 0.00000 0.00000 0.00001 0.00001 2.66498 A1 1.99958 0.00000 0.00000 0.00000 0.00000 1.99959 A2 2.11914 0.00000 -0.00003 0.00000 -0.00002 2.11911 A3 2.16434 0.00000 0.00002 0.00000 0.00002 2.16436 A4 1.89122 0.00000 0.00001 0.00001 0.00002 1.89124 A5 1.96589 0.00000 0.00000 -0.00001 -0.00001 1.96588 A6 1.89339 0.00000 -0.00002 0.00000 -0.00002 1.89336 A7 1.93742 0.00000 0.00001 -0.00001 0.00000 1.93742 A8 1.85087 0.00000 0.00000 0.00001 0.00000 1.85087 A9 1.92089 0.00000 0.00001 0.00000 0.00000 1.92089 A10 1.91060 0.00000 0.00002 0.00000 0.00001 1.91061 A11 1.90453 0.00000 0.00000 0.00001 0.00001 1.90453 A12 1.91308 0.00000 -0.00002 0.00001 -0.00002 1.91306 A13 1.93640 0.00000 0.00001 0.00000 0.00001 1.93641 A14 1.93365 0.00000 0.00002 -0.00001 0.00001 1.93366 A15 1.86492 0.00000 -0.00002 0.00000 -0.00002 1.86490 A16 1.91062 0.00000 0.00000 -0.00001 0.00000 1.91062 A17 1.93641 0.00000 0.00002 -0.00001 0.00001 1.93642 A18 1.93365 0.00000 0.00001 0.00000 0.00001 1.93366 A19 1.90456 0.00000 0.00000 -0.00001 -0.00001 1.90455 A20 1.91304 0.00000 -0.00002 0.00002 0.00000 1.91304 A21 1.86490 0.00000 -0.00002 0.00000 -0.00001 1.86489 A22 1.89128 0.00000 -0.00001 0.00000 -0.00001 1.89127 A23 1.93740 0.00000 0.00002 0.00000 0.00001 1.93741 A24 1.85088 0.00000 0.00000 0.00000 0.00000 1.85088 A25 1.96589 0.00000 -0.00001 0.00000 -0.00002 1.96587 A26 1.89330 0.00000 0.00001 0.00001 0.00002 1.89332 A27 1.92091 0.00000 0.00000 0.00000 -0.00001 1.92091 A28 1.99960 0.00000 -0.00001 0.00000 -0.00001 1.99959 A29 2.16433 0.00000 0.00003 0.00000 0.00003 2.16436 A30 2.11913 0.00000 -0.00002 0.00000 -0.00002 2.11911 A31 1.91225 0.00000 -0.00001 -0.00001 -0.00002 1.91223 A32 1.94507 0.00000 0.00001 -0.00001 0.00000 1.94507 A33 1.92001 0.00000 0.00001 0.00002 0.00002 1.92003 A34 1.82244 0.00000 -0.00001 0.00001 0.00000 1.82243 A35 1.94297 0.00000 0.00000 -0.00001 -0.00001 1.94296 A36 1.91946 0.00000 0.00001 0.00001 0.00001 1.91948 A37 1.91223 0.00000 0.00001 0.00000 0.00001 1.91223 A38 1.94502 0.00000 0.00002 0.00000 0.00001 1.94504 A39 1.92011 0.00000 -0.00002 0.00000 -0.00002 1.92009 A40 1.82241 0.00000 -0.00001 0.00001 0.00000 1.82241 A41 1.94297 0.00000 -0.00002 0.00000 -0.00002 1.94295 A42 1.91946 0.00000 0.00002 0.00000 0.00002 1.91947 A43 1.92193 0.00000 0.00001 0.00000 0.00001 1.92194 A44 1.90645 0.00000 0.00001 -0.00001 0.00000 1.90645 A45 1.90644 0.00000 0.00001 0.00000 0.00000 1.90644 A46 1.92897 0.00000 0.00000 0.00001 0.00000 1.92897 A47 1.92901 0.00000 -0.00001 0.00000 -0.00001 1.92899 A48 1.87015 0.00000 -0.00002 0.00001 0.00000 1.87015 A49 1.85343 0.00000 0.00001 -0.00002 0.00000 1.85343 A50 1.85339 0.00000 0.00002 -0.00001 0.00002 1.85341 D1 1.00288 0.00000 -0.00003 0.00001 -0.00002 1.00287 D2 -3.13001 0.00000 -0.00001 0.00000 -0.00001 -3.13002 D3 -0.99917 0.00000 -0.00002 0.00000 -0.00002 -0.99920 D4 -2.15485 0.00000 -0.00003 0.00001 -0.00002 -2.15488 D5 -0.00456 0.00000 -0.00002 0.00000 -0.00001 -0.00458 D6 2.12627 0.00000 -0.00002 -0.00001 -0.00003 2.12624 D7 0.00005 0.00000 0.00000 -0.00002 -0.00001 0.00003 D8 3.12492 0.00000 0.00002 0.00000 0.00002 3.12494 D9 -3.12493 0.00000 0.00001 -0.00001 -0.00001 -3.12493 D10 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D11 -0.94978 0.00000 0.00005 0.00002 0.00007 -0.94971 D12 1.17244 0.00000 0.00007 0.00002 0.00009 1.17254 D13 -3.07401 0.00000 0.00003 0.00003 0.00006 -3.07395 D14 -3.11717 0.00000 0.00004 0.00003 0.00006 -3.11711 D15 -0.99495 0.00000 0.00006 0.00003 0.00009 -0.99486 D16 1.04178 0.00000 0.00002 0.00003 0.00005 1.04184 D17 1.07998 0.00000 0.00003 0.00003 0.00006 1.08004 D18 -3.08098 0.00000 0.00005 0.00003 0.00008 -3.08090 D19 -1.04425 0.00000 0.00001 0.00004 0.00005 -1.04421 D20 0.94697 0.00000 0.00004 0.00004 0.00009 0.94706 D21 -1.06112 0.00000 0.00006 0.00005 0.00011 -1.06101 D22 3.08835 0.00000 0.00004 0.00003 0.00007 3.08842 D23 -1.08133 0.00000 0.00004 0.00003 0.00007 -1.08125 D24 -3.08942 0.00000 0.00006 0.00003 0.00009 -3.08933 D25 1.06005 0.00000 0.00004 0.00002 0.00006 1.06010 D26 3.10503 0.00000 0.00003 0.00003 0.00007 3.10510 D27 1.09694 0.00000 0.00005 0.00004 0.00008 1.09703 D28 -1.03678 0.00000 0.00003 0.00002 0.00005 -1.03673 D29 0.00020 0.00000 -0.00005 -0.00004 -0.00009 0.00011 D30 2.10316 0.00000 -0.00004 -0.00005 -0.00009 2.10307 D31 -2.11158 0.00000 -0.00004 -0.00005 -0.00009 -2.11167 D32 -2.10272 0.00000 -0.00007 -0.00004 -0.00011 -2.10283 D33 0.00025 0.00000 -0.00005 -0.00006 -0.00011 0.00014 D34 2.06870 0.00000 -0.00006 -0.00006 -0.00012 2.06858 D35 2.11200 0.00000 -0.00006 -0.00003 -0.00009 2.11191 D36 -2.06821 0.00000 -0.00005 -0.00005 -0.00010 -2.06831 D37 0.00023 0.00000 -0.00005 -0.00005 -0.00010 0.00013 D38 0.94949 0.00000 0.00004 0.00003 0.00006 0.94955 D39 3.11692 0.00000 0.00002 0.00002 0.00005 3.11696 D40 -1.08021 0.00000 0.00003 0.00002 0.00005 -1.08016 D41 -1.17278 0.00000 0.00001 0.00004 0.00006 -1.17272 D42 0.99465 0.00000 0.00000 0.00004 0.00004 0.99469 D43 3.08071 0.00000 0.00001 0.00003 0.00004 3.08075 D44 3.07371 0.00000 0.00004 0.00003 0.00007 3.07378 D45 -1.04205 0.00000 0.00003 0.00003 0.00006 -1.04199 D46 1.04401 0.00000 0.00004 0.00002 0.00006 1.04407 D47 -1.00287 0.00000 0.00000 0.00000 0.00000 -1.00287 D48 2.15496 0.00000 -0.00002 -0.00002 -0.00004 2.15492 D49 3.13000 0.00000 -0.00001 0.00001 0.00000 3.13000 D50 0.00464 0.00000 -0.00002 -0.00001 -0.00004 0.00461 D51 0.99919 0.00000 0.00000 0.00000 0.00000 0.99920 D52 -2.12616 0.00000 -0.00002 -0.00001 -0.00003 -2.12620 D53 1.08103 0.00000 0.00002 0.00004 0.00007 1.08109 D54 3.08904 0.00000 0.00003 0.00005 0.00008 3.08912 D55 -1.06040 0.00000 0.00005 0.00005 0.00010 -1.06030 D56 -0.94731 0.00000 0.00003 0.00004 0.00007 -0.94724 D57 1.06071 0.00000 0.00004 0.00004 0.00008 1.06079 D58 -3.08873 0.00000 0.00006 0.00004 0.00010 -3.08863 D59 -3.10533 0.00000 0.00004 0.00004 0.00008 -3.10525 D60 -1.09731 0.00000 0.00005 0.00004 0.00009 -1.09722 D61 1.03644 0.00000 0.00007 0.00004 0.00011 1.03654 D62 0.00024 0.00000 -0.00005 -0.00005 -0.00011 0.00013 D63 -2.08484 0.00000 -0.00007 -0.00006 -0.00013 -2.08496 D64 2.12801 0.00000 -0.00008 -0.00006 -0.00014 2.12788 D65 2.08539 0.00000 -0.00005 -0.00007 -0.00012 2.08527 D66 0.00032 0.00000 -0.00007 -0.00007 -0.00014 0.00018 D67 -2.07001 0.00000 -0.00008 -0.00007 -0.00015 -2.07016 D68 -2.12743 0.00000 -0.00005 -0.00006 -0.00011 -2.12755 D69 2.07068 0.00000 -0.00007 -0.00006 -0.00013 2.07054 D70 0.00034 0.00000 -0.00008 -0.00007 -0.00014 0.00020 D71 2.41141 0.00000 0.00002 0.00005 0.00007 2.41148 D72 0.34855 0.00000 0.00004 0.00006 0.00010 0.34865 D73 -1.73774 0.00000 0.00005 0.00007 0.00011 -1.73763 D74 -2.41187 0.00000 0.00006 0.00005 0.00011 -2.41175 D75 -0.34907 0.00000 0.00008 0.00005 0.00013 -0.34895 D76 1.73720 0.00000 0.00006 0.00005 0.00011 1.73731 D77 -2.65446 0.00000 0.00000 -0.00003 -0.00003 -2.65449 D78 1.51159 0.00000 -0.00002 -0.00002 -0.00004 1.51155 D79 -0.59126 0.00000 0.00001 -0.00003 -0.00002 -0.59128 D80 2.65468 0.00000 -0.00005 -0.00002 -0.00007 2.65461 D81 -1.51135 0.00000 -0.00004 -0.00003 -0.00007 -1.51142 D82 0.59148 0.00000 -0.00006 -0.00001 -0.00007 0.59140 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.209380D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5559 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0966 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5566 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0966 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5444 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5593 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4262 -DE/DX = 0.0 ! ! R19 R(15,22) 1.1002 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4262 -DE/DX = 0.0 ! ! R21 R(16,23) 1.1002 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0937 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1061 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4103 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4176 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3588 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.6371 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.483 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.0057 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.0469 -DE/DX = 0.0 ! ! A9 A(8,2,15) 110.0589 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4692 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.1214 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.6113 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.9476 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.7901 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.852 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4707 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.948 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.7899 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.1231 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.609 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.8509 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.3625 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0048 -DE/DX = 0.0 ! ! A24 A(4,5,16) 106.0478 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.6372 -DE/DX = 0.0 ! ! A26 A(6,5,16) 108.4779 -DE/DX = 0.0 ! ! A27 A(11,5,16) 110.0602 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5686 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0073 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.4171 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.564 -DE/DX = 0.0 ! ! A32 A(2,15,20) 111.4444 -DE/DX = 0.0 ! ! A33 A(2,15,22) 110.0082 -DE/DX = 0.0 ! ! A34 A(16,15,20) 104.4179 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.3242 -DE/DX = 0.0 ! ! A36 A(20,15,22) 109.9772 -DE/DX = 0.0 ! ! A37 A(5,16,15) 109.5626 -DE/DX = 0.0 ! ! A38 A(5,16,21) 111.4415 -DE/DX = 0.0 ! ! A39 A(5,16,23) 110.014 -DE/DX = 0.0 ! ! A40 A(15,16,21) 104.4165 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.3241 -DE/DX = 0.0 ! ! A42 A(21,16,23) 109.9767 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.1185 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.2314 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.2309 -DE/DX = 0.0 ! ! A46 A(19,17,20) 110.5221 -DE/DX = 0.0 ! ! A47 A(19,17,21) 110.524 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.1516 -DE/DX = 0.0 ! ! A49 A(15,20,17) 106.1939 -DE/DX = 0.0 ! ! A50 A(16,21,17) 106.1914 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.4609 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3365 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -57.2485 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -123.464 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.2614 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 121.8266 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0026 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.0448 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.0452 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.4183 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.1761 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -176.128 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.6007 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0063 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.6897 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 61.8784 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -176.5272 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -59.8312 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 54.2575 -DE/DX = 0.0 ! ! D21 D(1,2,15,20) -60.7977 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 176.9492 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -61.9554 -DE/DX = 0.0 ! ! D24 D(3,2,15,20) -177.0105 -DE/DX = 0.0 ! ! D25 D(3,2,15,22) 60.7363 -DE/DX = 0.0 ! ! D26 D(8,2,15,16) 177.9053 -DE/DX = 0.0 ! ! D27 D(8,2,15,20) 62.8501 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) -59.4031 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0112 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.5024 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -120.9845 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4767 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0145 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 118.5276 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 121.0089 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -118.4999 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0133 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.4018 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.5862 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -61.8912 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -67.1951 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 56.9893 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 176.5119 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 176.1107 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.705 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 59.8176 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.4603 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 123.47 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.3356 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.266 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 57.2495 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -121.8202 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) 61.9382 -DE/DX = 0.0 ! ! D54 D(4,5,16,21) 176.9892 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) -60.7562 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -54.2769 -DE/DX = 0.0 ! ! D57 D(6,5,16,21) 60.774 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) -176.9713 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) -177.9222 -DE/DX = 0.0 ! ! D60 D(11,5,16,21) -62.8713 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 59.3834 -DE/DX = 0.0 ! ! D62 D(2,15,16,5) 0.0135 -DE/DX = 0.0 ! ! D63 D(2,15,16,21) -119.4524 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 121.9262 -DE/DX = 0.0 ! ! D65 D(20,15,16,5) 119.4842 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0183 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) -118.6031 -DE/DX = 0.0 ! ! D68 D(22,15,16,5) -121.893 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) 118.6411 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0197 -DE/DX = 0.0 ! ! D71 D(2,15,20,17) 138.1637 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 19.9705 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) -99.5652 -DE/DX = 0.0 ! ! D74 D(5,16,21,17) -138.1898 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -20.0005 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) 99.5341 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -152.0893 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 86.6079 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -33.8767 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 152.102 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -86.5943 -DE/DX = 0.0 ! ! D82 D(20,17,21,16) 33.8891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862272 0.592745 1.417760 2 6 0 -0.758029 1.247256 0.059756 3 6 0 -1.901894 0.694753 -0.839892 4 6 0 -1.837527 -0.859617 -0.864416 5 6 0 -0.650924 -1.343785 0.019092 6 6 0 -0.807089 -0.742971 1.396786 7 1 0 -0.957667 1.182229 2.324118 8 1 0 -0.794992 2.338685 0.114648 9 1 0 -2.862870 1.039999 -0.449650 10 1 0 -2.766263 -1.295241 -0.486733 11 1 0 -0.597673 -2.435724 0.039717 12 1 0 -0.852328 -1.366424 2.284106 13 1 0 -1.707463 -1.227687 -1.889218 14 1 0 -1.804272 1.104398 -1.852448 15 6 0 0.561944 0.794572 -0.601890 16 6 0 0.626445 -0.763226 -0.626162 17 6 0 2.577512 0.085658 0.159379 18 1 0 3.179728 0.096444 1.072288 19 1 0 3.233930 0.126496 -0.729911 20 8 0 1.694067 1.184832 0.172661 21 8 0 1.787703 -1.082462 0.137704 22 1 0 0.637795 1.213998 -1.616196 23 1 0 0.735747 -1.143182 -1.652892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511101 0.000000 3 C 2.487612 1.556616 0.000000 4 C 2.875553 2.541323 1.555895 0.000000 5 C 2.398143 2.593572 2.541341 1.556609 0.000000 6 C 1.337020 2.398137 2.875478 2.487658 1.511094 7 H 1.085392 2.274075 3.337687 3.887163 3.433363 8 H 2.179664 1.093433 2.199748 3.503510 3.686525 9 H 2.773022 2.175501 1.093142 2.198159 3.285552 10 H 3.288885 3.285718 2.198165 1.093144 2.175518 11 H 3.337760 3.686524 3.503511 2.199729 1.093432 12 H 2.142194 3.433358 3.887081 3.337763 2.274064 13 H 3.868388 3.290177 2.198787 1.096636 2.184354 14 H 3.441426 2.184389 1.096635 2.198788 3.290360 15 C 2.479539 1.544353 2.477318 2.926213 2.535594 16 C 2.869243 2.535604 2.926410 2.477340 1.544367 17 C 3.697672 3.533422 4.629754 4.629717 3.533523 18 H 4.086983 4.225579 5.462352 5.462392 4.225799 19 H 4.648522 4.220831 5.168337 5.168190 4.220761 20 O 2.904429 2.455488 3.767808 4.210399 3.452024 21 O 3.386330 3.451726 4.210381 3.767784 2.455455 22 H 3.441082 2.181340 2.705971 3.315459 3.298062 23 H 3.872468 3.298290 3.316039 2.706259 2.181427 6 7 8 9 10 6 C 0.000000 7 H 2.142199 0.000000 8 H 3.337758 2.499121 0.000000 9 H 3.288547 3.368058 2.506219 0.000000 10 H 2.773267 4.160500 4.177677 2.337531 0.000000 11 H 2.179657 4.293911 4.779072 4.177470 2.506120 12 H 1.085393 2.551143 4.293910 4.160117 3.368347 13 H 3.441430 4.911424 4.191311 2.923991 1.758575 14 H 3.868419 4.262217 2.532109 1.758585 2.923845 15 C 2.869320 3.319792 2.176921 3.436970 3.931608 16 C 2.479465 3.872771 3.491580 3.931678 3.436997 17 C 3.697747 4.287896 4.056096 5.556928 5.557003 18 H 4.087130 4.456910 4.662952 6.302347 6.302551 19 H 4.648511 5.292556 4.673251 6.171224 6.171126 20 O 3.386841 3.414743 2.744113 4.601513 5.145883 21 O 2.904047 4.176876 4.286618 5.145644 4.601500 22 H 3.872399 4.251185 2.512692 3.694017 4.377165 23 H 3.441082 4.908339 4.194133 4.377683 3.694201 11 12 13 14 15 11 H 0.000000 12 H 2.499107 0.000000 13 H 2.532149 4.262292 0.000000 14 H 4.191496 4.911439 2.334383 0.000000 15 C 3.491588 3.872860 3.301053 2.694227 0.000000 16 C 2.176950 3.319680 2.694097 3.301542 1.559322 17 C 4.056290 4.287985 4.927742 4.928013 2.268173 18 H 4.663351 4.457125 5.865874 5.866030 3.184816 19 H 4.673166 5.292506 5.253111 5.253557 2.757214 20 O 4.286977 4.177468 4.652096 4.043008 1.426161 21 O 2.744255 3.414299 4.042980 4.652456 2.360666 22 H 4.193912 4.908299 3.396557 2.455914 1.100221 23 H 2.512688 4.251091 2.456067 3.397518 2.211267 16 17 18 19 20 16 C 0.000000 17 C 2.268115 0.000000 18 H 3.184811 1.093701 0.000000 19 H 2.757055 1.106069 1.803264 0.000000 20 O 2.360692 1.410261 2.049659 2.075064 0.000000 21 O 1.426157 1.410239 2.049635 2.075069 2.269496 22 H 2.211268 2.861524 3.865009 2.950946 2.077636 23 H 1.100222 2.861202 3.864754 2.950406 3.109770 21 22 23 21 O 0.000000 22 H 3.110013 0.000000 23 H 2.077626 2.359499 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 -0.781034 0.668173 1.470964 2 6 0 -0.760581 1.296758 0.096960 3 6 0 -1.994434 0.778174 -0.697855 4 6 0 -1.994415 -0.777722 -0.698345 5 6 0 -0.760721 -1.296814 0.096372 6 6 0 -0.781139 -0.668847 1.470652 7 1 0 -0.779393 1.275028 2.370853 8 1 0 -0.749356 2.389500 0.134191 9 1 0 -2.906243 1.168832 -0.238562 10 1 0 -2.906330 -1.168699 -0.239530 11 1 0 -0.749654 -2.389572 0.133110 12 1 0 -0.779546 -1.276115 2.370263 13 1 0 -1.962233 -1.166640 -1.723195 14 1 0 -1.962499 1.167742 -1.722464 15 6 0 0.482587 0.779737 -0.659512 16 6 0 0.482623 -0.779585 -0.659698 17 6 0 2.523043 -0.000035 -0.048690 18 1 0 3.196869 -0.000047 0.812785 19 1 0 3.106710 -0.000106 -0.988223 20 8 0 1.688175 1.134788 0.014604 21 8 0 1.688016 -1.134708 0.014720 22 1 0 0.493089 1.179949 -1.684308 23 1 0 0.493496 -1.179550 -1.684587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748625 1.1389922 1.0332751 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14975 -19.14974 -10.27468 -10.23703 -10.23685 Alpha occ. eigenvalues -- -10.19225 -10.19222 -10.18794 -10.18776 -10.17702 Alpha occ. eigenvalues -- -10.17616 -1.08360 -0.99075 -0.86232 -0.75070 Alpha occ. eigenvalues -- -0.74663 -0.74065 -0.63823 -0.61119 -0.59938 Alpha occ. eigenvalues -- -0.58806 -0.52780 -0.49595 -0.49157 -0.47918 Alpha occ. eigenvalues -- -0.45602 -0.45062 -0.44731 -0.40675 -0.39547 Alpha occ. eigenvalues -- -0.38115 -0.37854 -0.37449 -0.34728 -0.33717 Alpha occ. eigenvalues -- -0.32941 -0.30505 -0.30016 -0.26010 -0.25476 Alpha occ. eigenvalues -- -0.24192 Alpha virt. eigenvalues -- 0.02326 0.07785 0.09847 0.11962 0.12623 Alpha virt. eigenvalues -- 0.13195 0.14129 0.15062 0.15811 0.16263 Alpha virt. eigenvalues -- 0.16990 0.17480 0.18959 0.19785 0.20735 Alpha virt. eigenvalues -- 0.21924 0.22880 0.23048 0.24013 0.24207 Alpha virt. eigenvalues -- 0.24863 0.29024 0.30422 0.34616 0.40408 Alpha virt. eigenvalues -- 0.42124 0.47881 0.50420 0.52660 0.53085 Alpha virt. eigenvalues -- 0.54471 0.55698 0.57683 0.59020 0.59344 Alpha virt. eigenvalues -- 0.60447 0.60822 0.62647 0.63861 0.64673 Alpha virt. eigenvalues -- 0.67911 0.68360 0.70045 0.72393 0.73951 Alpha virt. eigenvalues -- 0.75371 0.78957 0.80587 0.80589 0.82742 Alpha virt. eigenvalues -- 0.83317 0.83723 0.84183 0.84882 0.85316 Alpha virt. eigenvalues -- 0.87732 0.87887 0.88110 0.89070 0.91048 Alpha virt. eigenvalues -- 0.92919 0.93540 0.93990 0.98040 0.98647 Alpha virt. eigenvalues -- 1.06197 1.07996 1.08148 1.13787 1.16596 Alpha virt. eigenvalues -- 1.17161 1.20687 1.24123 1.26154 1.29435 Alpha virt. eigenvalues -- 1.36887 1.39506 1.40766 1.43178 1.45753 Alpha virt. eigenvalues -- 1.51495 1.54700 1.55964 1.61136 1.61306 Alpha virt. eigenvalues -- 1.66139 1.67597 1.70814 1.71328 1.72287 Alpha virt. eigenvalues -- 1.72377 1.77298 1.78900 1.79391 1.84707 Alpha virt. eigenvalues -- 1.86121 1.87630 1.88049 1.89873 1.93443 Alpha virt. eigenvalues -- 1.93571 1.96140 1.96607 1.98557 1.99721 Alpha virt. eigenvalues -- 2.01929 2.02291 2.03944 2.04862 2.06090 Alpha virt. eigenvalues -- 2.10195 2.11021 2.11487 2.13608 2.16947 Alpha virt. eigenvalues -- 2.21014 2.21298 2.24452 2.27674 2.29778 Alpha virt. eigenvalues -- 2.31557 2.32855 2.34550 2.35821 2.38531 Alpha virt. eigenvalues -- 2.40393 2.41365 2.45431 2.45462 2.47663 Alpha virt. eigenvalues -- 2.49647 2.50782 2.51983 2.55349 2.55405 Alpha virt. eigenvalues -- 2.57562 2.58150 2.59944 2.64291 2.64792 Alpha virt. eigenvalues -- 2.67715 2.68803 2.71037 2.71971 2.73629 Alpha virt. eigenvalues -- 2.76678 2.77789 2.78499 2.79281 2.82087 Alpha virt. eigenvalues -- 2.82258 2.85626 2.90666 2.91360 2.92227 Alpha virt. eigenvalues -- 2.95450 2.97172 3.02006 3.03135 3.11171 Alpha virt. eigenvalues -- 3.24550 3.25098 3.25473 3.28666 3.32367 Alpha virt. eigenvalues -- 3.34465 3.41269 3.42045 3.43515 3.43944 Alpha virt. eigenvalues -- 3.45037 3.54964 3.68835 4.06540 4.30742 Alpha virt. eigenvalues -- 4.32409 4.42107 4.44334 4.48823 4.63157 Alpha virt. eigenvalues -- 4.71030 4.78592 4.84974 5.17907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873458 0.360715 -0.031682 -0.028191 -0.048090 0.667724 2 C 0.360715 5.016005 0.342031 -0.044190 -0.000210 -0.048084 3 C -0.031682 0.342031 4.990284 0.353643 -0.044188 -0.028191 4 C -0.028191 -0.044190 0.353643 4.990266 0.342065 -0.031682 5 C -0.048090 -0.000210 -0.044188 0.342065 5.015907 0.360731 6 C 0.667724 -0.048084 -0.028191 -0.031682 0.360731 4.873450 7 H 0.378134 -0.041703 0.002839 -0.000027 0.005269 -0.044725 8 H -0.036338 0.379352 -0.035520 0.005342 0.000117 0.006279 9 H -0.004434 -0.026915 0.377931 -0.030572 0.001467 0.002069 10 H 0.002068 0.001470 -0.030572 0.377933 -0.026910 -0.004434 11 H 0.006279 0.000117 0.005342 -0.035522 0.379348 -0.036338 12 H -0.044723 0.005269 -0.000027 0.002839 -0.041703 0.378133 13 H 0.001116 0.000837 -0.032644 0.367510 -0.034993 0.005053 14 H 0.005053 -0.034986 0.367508 -0.032646 0.000840 0.001116 15 C -0.034262 0.352261 -0.037821 -0.018279 -0.030851 -0.029668 16 C -0.029662 -0.030834 -0.018282 -0.037830 0.352293 -0.034275 17 C 0.002189 0.003890 -0.000067 -0.000067 0.003894 0.002188 18 H 0.000050 -0.000005 0.000000 0.000000 -0.000005 0.000049 19 H 0.000135 -0.000542 0.000031 0.000031 -0.000542 0.000135 20 O 0.005949 -0.047982 0.002576 0.000253 0.001134 -0.000726 21 O -0.000726 0.001128 0.000254 0.002576 -0.047977 0.005946 22 H 0.006378 -0.060692 -0.001049 0.000642 0.003217 0.000992 23 H 0.000991 0.003219 0.000643 -0.001053 -0.060664 0.006378 7 8 9 10 11 12 1 C 0.378134 -0.036338 -0.004434 0.002068 0.006279 -0.044723 2 C -0.041703 0.379352 -0.026915 0.001470 0.000117 0.005269 3 C 0.002839 -0.035520 0.377931 -0.030572 0.005342 -0.000027 4 C -0.000027 0.005342 -0.030572 0.377933 -0.035522 0.002839 5 C 0.005269 0.000117 0.001467 -0.026910 0.379348 -0.041703 6 C -0.044725 0.006279 0.002069 -0.004434 -0.036338 0.378133 7 H 0.627051 -0.006168 0.000536 -0.000012 -0.000142 -0.007344 8 H -0.006168 0.639695 -0.003084 -0.000140 0.000001 -0.000142 9 H 0.000536 -0.003084 0.618602 -0.011394 -0.000140 -0.000012 10 H -0.000012 -0.000140 -0.011394 0.618599 -0.003086 0.000536 11 H -0.000142 0.000001 -0.000140 -0.003086 0.639699 -0.006168 12 H -0.007344 -0.000142 -0.000012 0.000536 -0.006168 0.627050 13 H 0.000019 -0.000169 0.004504 -0.037393 -0.002204 -0.000183 14 H -0.000183 -0.002206 -0.037391 0.004503 -0.000169 0.000019 15 C 0.001954 -0.036399 0.004111 0.000328 0.005542 0.000190 16 C 0.000190 0.005542 0.000328 0.004110 -0.036394 0.001953 17 C 0.000030 -0.000315 0.000002 0.000002 -0.000315 0.000030 18 H 0.000005 0.000015 0.000000 0.000000 0.000015 0.000005 19 H -0.000001 -0.000016 0.000000 0.000000 -0.000016 -0.000001 20 O 0.000177 -0.000115 -0.000061 0.000001 -0.000085 -0.000021 21 O -0.000021 -0.000085 0.000001 -0.000061 -0.000115 0.000177 22 H -0.000183 -0.004833 -0.000172 0.000016 -0.000220 0.000020 23 H 0.000020 -0.000220 0.000016 -0.000172 -0.004835 -0.000183 13 14 15 16 17 18 1 C 0.001116 0.005053 -0.034262 -0.029662 0.002189 0.000050 2 C 0.000837 -0.034986 0.352261 -0.030834 0.003890 -0.000005 3 C -0.032644 0.367508 -0.037821 -0.018282 -0.000067 0.000000 4 C 0.367510 -0.032646 -0.018279 -0.037830 -0.000067 0.000000 5 C -0.034993 0.000840 -0.030851 0.352293 0.003894 -0.000005 6 C 0.005053 0.001116 -0.029668 -0.034275 0.002188 0.000049 7 H 0.000019 -0.000183 0.001954 0.000190 0.000030 0.000005 8 H -0.000169 -0.002206 -0.036399 0.005542 -0.000315 0.000015 9 H 0.004504 -0.037391 0.004111 0.000328 0.000002 0.000000 10 H -0.037393 0.004503 0.000328 0.004110 0.000002 0.000000 11 H -0.002204 -0.000169 0.005542 -0.036394 -0.000315 0.000015 12 H -0.000183 0.000019 0.000190 0.001953 0.000030 0.000005 13 H 0.644266 -0.010146 0.001387 -0.006074 -0.000004 0.000000 14 H -0.010146 0.644260 -0.006074 0.001387 -0.000004 0.000000 15 C 0.001387 -0.006074 4.875724 0.316176 -0.059346 0.006490 16 C -0.006074 0.001387 0.316176 4.875795 -0.059345 0.006493 17 C -0.000004 -0.000004 -0.059346 -0.059345 4.527987 0.381609 18 H 0.000000 0.000000 0.006490 0.006493 0.381609 0.622842 19 H 0.000002 0.000002 -0.007352 -0.007359 0.369358 -0.065769 20 O 0.000000 0.000061 0.228726 -0.039292 0.262412 -0.029692 21 O 0.000061 0.000000 -0.039295 0.228696 0.262428 -0.029690 22 H -0.000364 0.006611 0.367730 -0.047091 0.004045 -0.000491 23 H 0.006611 -0.000363 -0.047100 0.367729 0.004042 -0.000491 19 20 21 22 23 1 C 0.000135 0.005949 -0.000726 0.006378 0.000991 2 C -0.000542 -0.047982 0.001128 -0.060692 0.003219 3 C 0.000031 0.002576 0.000254 -0.001049 0.000643 4 C 0.000031 0.000253 0.002576 0.000642 -0.001053 5 C -0.000542 0.001134 -0.047977 0.003217 -0.060664 6 C 0.000135 -0.000726 0.005946 0.000992 0.006378 7 H -0.000001 0.000177 -0.000021 -0.000183 0.000020 8 H -0.000016 -0.000115 -0.000085 -0.004833 -0.000220 9 H 0.000000 -0.000061 0.000001 -0.000172 0.000016 10 H 0.000000 0.000001 -0.000061 0.000016 -0.000172 11 H -0.000016 -0.000085 -0.000115 -0.000220 -0.004835 12 H -0.000001 -0.000021 0.000177 0.000020 -0.000183 13 H 0.000002 0.000000 0.000061 -0.000364 0.006611 14 H 0.000002 0.000061 0.000000 0.006611 -0.000363 15 C -0.007352 0.228726 -0.039295 0.367730 -0.047100 16 C -0.007359 -0.039292 0.228696 -0.047091 0.367729 17 C 0.369358 0.262412 0.262428 0.004045 0.004042 18 H -0.065769 -0.029692 -0.029690 -0.000491 -0.000491 19 H 0.726789 -0.049951 -0.049944 0.004656 0.004660 20 O -0.049951 8.278194 -0.057512 -0.042764 0.001228 21 O -0.049944 -0.057512 8.278167 0.001232 -0.042765 22 H 0.004656 -0.042764 0.001232 0.686316 -0.005098 23 H 0.004660 0.001228 -0.042765 -0.005098 0.686297 Mulliken charges: 1 1 C -0.052131 2 C -0.130154 3 C -0.183038 4 C -0.183040 5 C -0.130151 6 C -0.052120 7 H 0.084286 8 H 0.089408 9 H 0.104607 10 H 0.104607 11 H 0.089406 12 H 0.084288 13 H 0.092809 14 H 0.092809 15 C 0.185827 16 C 0.185745 17 C 0.295355 18 H 0.108569 19 H 0.075694 20 O -0.512511 21 O -0.512475 22 H 0.081101 23 H 0.081108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032155 2 C -0.040746 3 C 0.014377 4 C 0.014377 5 C -0.040745 6 C 0.032168 15 C 0.266928 16 C 0.266853 17 C 0.479619 20 O -0.512511 21 O -0.512475 Electronic spatial extent (au): = 1362.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1151 Y= -0.0002 Z= -0.9235 Tot= 1.4479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7169 YY= -66.6757 ZZ= -62.6376 XY= -0.0007 XZ= -0.4891 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6265 YY= -2.3323 ZZ= 1.7058 XY= -0.0007 XZ= -0.4891 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3745 YYY= -0.0021 ZZZ= 2.2823 XYY= -6.7585 XXY= -0.0029 XXZ= 0.3593 XZZ= 5.8350 YZZ= 0.0006 YYZ= 1.4488 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -920.9360 YYYY= -444.9622 ZZZZ= -345.5936 XXXY= -0.0030 XXXZ= 8.8607 YYYX= 0.0024 YYYZ= -0.0018 ZZZX= -1.1519 ZZZY= 0.0002 XXYY= -254.9491 XXZZ= -224.2039 YYZZ= -128.7549 XXYZ= 0.0022 YYXZ= -3.1855 ZZXY= -0.0015 N-N= 6.736666306309D+02 E-N=-2.512691956639D+03 KE= 4.960548502046D+02 1\1\GINC-CX1-1-10-1\FOpt\RB3LYP\6-31G(d,p)\C9H12O2\SCAN-USER-1\12-Dec- 2016\0\\# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine\\Title Card Required\\0,1\C,-0.8622722859,0.5927449711,1.41776 03956\C,-0.7580292841,1.2472558504,0.0597561457\C,-1.9018940119,0.6947 526357,-0.8398921873\C,-1.8375272185,-0.8596172627,-0.8644160305\C,-0. 6509236776,-1.3437846862,0.0190919128\C,-0.8070894628,-0.7429711648,1. 3967857923\H,-0.9576672635,1.1822293965,2.3241176596\H,-0.7949922696,2 .3386847238,0.1146483003\H,-2.8628700515,1.0399991229,-0.4496499728\H, -2.7662634654,-1.2952406711,-0.4867330074\H,-0.5976727472,-2.435724414 9,0.0397170352\H,-0.852328465,-1.3664240464,2.2841059674\H,-1.70746314 62,-1.2276870977,-1.8892179778\H,-1.8042716683,1.1043977766,-1.8524480 001\C,0.5619435149,0.7945723688,-0.6018902703\C,0.6264445222,-0.763225 8496,-0.6261619408\C,2.5775124976,0.0856580686,0.1593794156\H,3.179728 0736,0.0964443531,1.0722878967\H,3.2339302491,0.126496131,-0.729910784 1\O,1.6940671589,1.1848318178,0.1726611249\O,1.787702795,-1.0824623419 ,0.1377039153\H,0.6377947938,1.2139975693,-1.6161955981\H,0.7357465122 ,-1.1431815003,-1.6528917921\\Version=ES64L-G09RevD.01\State=1-A\HF=-5 00.6040571\RMSD=2.925e-09\RMSF=4.683e-06\Dipole=-0.4079008,-0.0108217, -0.3974766\Quadrupole=0.5251436,-1.7289653,1.2038218,0.099451,-0.42117 88,-0.0624813\PG=C01 [X(C9H12O2)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 59 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 12 15:19:19 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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; 1/10=4,30=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,-0.8622722859,0.5927449711,1.4177603956 C,0,-0.7580292841,1.2472558504,0.0597561457 C,0,-1.9018940119,0.6947526357,-0.8398921873 C,0,-1.8375272185,-0.8596172627,-0.8644160305 C,0,-0.6509236776,-1.3437846862,0.0190919128 C,0,-0.8070894628,-0.7429711648,1.3967857923 H,0,-0.9576672635,1.1822293965,2.3241176596 H,0,-0.7949922696,2.3386847238,0.1146483003 H,0,-2.8628700515,1.0399991229,-0.4496499728 H,0,-2.7662634654,-1.2952406711,-0.4867330074 H,0,-0.5976727472,-2.4357244149,0.0397170352 H,0,-0.852328465,-1.3664240464,2.2841059674 H,0,-1.7074631462,-1.2276870977,-1.8892179778 H,0,-1.8042716683,1.1043977766,-1.8524480001 C,0,0.5619435149,0.7945723688,-0.6018902703 C,0,0.6264445222,-0.7632258496,-0.6261619408 C,0,2.5775124976,0.0856580686,0.1593794156 H,0,3.1797280736,0.0964443531,1.0722878967 H,0,3.2339302491,0.126496131,-0.7299107841 O,0,1.6940671589,1.1848318178,0.1726611249 O,0,1.787702795,-1.0824623419,0.1377039153 H,0,0.6377947938,1.2139975693,-1.6161955981 H,0,0.7357465122,-1.1431815003,-1.6528917921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.5444 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5559 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0931 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5566 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5111 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(5,16) 1.5444 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.5593 calculate D2E/DX2 analytically ! ! R18 R(15,20) 1.4262 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.1002 calculate D2E/DX2 analytically ! ! R20 R(16,21) 1.4262 calculate D2E/DX2 analytically ! ! R21 R(16,23) 1.1002 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.0937 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.1061 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.4103 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.4102 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.5676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.4176 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.0078 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3588 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.6371 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 108.483 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 111.0057 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 106.0469 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 110.0589 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.4692 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 109.1214 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 109.6113 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.9476 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 110.7901 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 106.852 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.4707 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 110.948 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 110.7899 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.1231 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 109.609 calculate D2E/DX2 analytically ! ! A21 A(10,4,13) 106.8509 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 108.3625 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 111.0048 calculate D2E/DX2 analytically ! ! A24 A(4,5,16) 106.0478 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 112.6372 calculate D2E/DX2 analytically ! ! A26 A(6,5,16) 108.4779 calculate D2E/DX2 analytically ! ! A27 A(11,5,16) 110.0602 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 114.5686 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 124.0073 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.4171 calculate D2E/DX2 analytically ! ! A31 A(2,15,16) 109.564 calculate D2E/DX2 analytically ! ! A32 A(2,15,20) 111.4444 calculate D2E/DX2 analytically ! ! A33 A(2,15,22) 110.0082 calculate D2E/DX2 analytically ! ! A34 A(16,15,20) 104.4179 calculate D2E/DX2 analytically ! ! A35 A(16,15,22) 111.3242 calculate D2E/DX2 analytically ! ! A36 A(20,15,22) 109.9772 calculate D2E/DX2 analytically ! ! A37 A(5,16,15) 109.5626 calculate D2E/DX2 analytically ! ! A38 A(5,16,21) 111.4415 calculate D2E/DX2 analytically ! ! A39 A(5,16,23) 110.014 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 104.4165 calculate D2E/DX2 analytically ! ! A41 A(15,16,23) 111.3241 calculate D2E/DX2 analytically ! ! A42 A(21,16,23) 109.9767 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 110.1185 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 109.2314 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 109.2309 calculate D2E/DX2 analytically ! ! A46 A(19,17,20) 110.5221 calculate D2E/DX2 analytically ! ! A47 A(19,17,21) 110.524 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 107.1516 calculate D2E/DX2 analytically ! ! A49 A(15,20,17) 106.1939 calculate D2E/DX2 analytically ! ! A50 A(16,21,17) 106.1914 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.4609 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.3365 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -57.2485 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -123.464 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.2614 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 121.8266 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0026 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 179.0448 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.0452 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0029 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.4183 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 67.1761 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,14) -176.128 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -178.6007 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -57.0063 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,14) 59.6897 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,4) 61.8784 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,9) -176.5272 calculate D2E/DX2 analytically ! ! D19 D(15,2,3,14) -59.8312 calculate D2E/DX2 analytically ! ! D20 D(1,2,15,16) 54.2575 calculate D2E/DX2 analytically ! ! D21 D(1,2,15,20) -60.7977 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,22) 176.9492 calculate D2E/DX2 analytically ! ! D23 D(3,2,15,16) -61.9554 calculate D2E/DX2 analytically ! ! D24 D(3,2,15,20) -177.0105 calculate D2E/DX2 analytically ! ! D25 D(3,2,15,22) 60.7363 calculate D2E/DX2 analytically ! ! D26 D(8,2,15,16) 177.9053 calculate D2E/DX2 analytically ! ! D27 D(8,2,15,20) 62.8501 calculate D2E/DX2 analytically ! ! D28 D(8,2,15,22) -59.4031 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 0.0112 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) 120.5024 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,13) -120.9845 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,5) -120.4767 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,10) 0.0145 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,13) 118.5276 calculate D2E/DX2 analytically ! ! D35 D(14,3,4,5) 121.0089 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,10) -118.4999 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,13) 0.0133 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 54.4018 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) 178.5862 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,16) -61.8912 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -67.1951 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 56.9893 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,16) 176.5119 calculate D2E/DX2 analytically ! ! D44 D(13,4,5,6) 176.1107 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,11) -59.705 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,16) 59.8176 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -57.4603 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) 123.47 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,1) 179.3356 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,12) 0.266 calculate D2E/DX2 analytically ! ! D51 D(16,5,6,1) 57.2495 calculate D2E/DX2 analytically ! ! D52 D(16,5,6,12) -121.8202 calculate D2E/DX2 analytically ! ! D53 D(4,5,16,15) 61.9382 calculate D2E/DX2 analytically ! ! D54 D(4,5,16,21) 176.9892 calculate D2E/DX2 analytically ! ! D55 D(4,5,16,23) -60.7562 calculate D2E/DX2 analytically ! ! D56 D(6,5,16,15) -54.2769 calculate D2E/DX2 analytically ! ! D57 D(6,5,16,21) 60.774 calculate D2E/DX2 analytically ! ! D58 D(6,5,16,23) -176.9713 calculate D2E/DX2 analytically ! ! D59 D(11,5,16,15) -177.9222 calculate D2E/DX2 analytically ! ! D60 D(11,5,16,21) -62.8713 calculate D2E/DX2 analytically ! ! D61 D(11,5,16,23) 59.3834 calculate D2E/DX2 analytically ! ! D62 D(2,15,16,5) 0.0135 calculate D2E/DX2 analytically ! ! D63 D(2,15,16,21) -119.4524 calculate D2E/DX2 analytically ! ! D64 D(2,15,16,23) 121.9262 calculate D2E/DX2 analytically ! ! D65 D(20,15,16,5) 119.4842 calculate D2E/DX2 analytically ! ! D66 D(20,15,16,21) 0.0183 calculate D2E/DX2 analytically ! ! D67 D(20,15,16,23) -118.6031 calculate D2E/DX2 analytically ! ! D68 D(22,15,16,5) -121.893 calculate D2E/DX2 analytically ! ! D69 D(22,15,16,21) 118.6411 calculate D2E/DX2 analytically ! ! D70 D(22,15,16,23) 0.0197 calculate D2E/DX2 analytically ! ! D71 D(2,15,20,17) 138.1637 calculate D2E/DX2 analytically ! ! D72 D(16,15,20,17) 19.9705 calculate D2E/DX2 analytically ! ! D73 D(22,15,20,17) -99.5652 calculate D2E/DX2 analytically ! ! D74 D(5,16,21,17) -138.1898 calculate D2E/DX2 analytically ! ! D75 D(15,16,21,17) -20.0005 calculate D2E/DX2 analytically ! ! D76 D(23,16,21,17) 99.5341 calculate D2E/DX2 analytically ! ! D77 D(18,17,20,15) -152.0893 calculate D2E/DX2 analytically ! ! D78 D(19,17,20,15) 86.6079 calculate D2E/DX2 analytically ! ! D79 D(21,17,20,15) -33.8767 calculate D2E/DX2 analytically ! ! D80 D(18,17,21,16) 152.102 calculate D2E/DX2 analytically ! ! D81 D(19,17,21,16) -86.5943 calculate D2E/DX2 analytically ! ! D82 D(20,17,21,16) 33.8891 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862272 0.592745 1.417760 2 6 0 -0.758029 1.247256 0.059756 3 6 0 -1.901894 0.694753 -0.839892 4 6 0 -1.837527 -0.859617 -0.864416 5 6 0 -0.650924 -1.343785 0.019092 6 6 0 -0.807089 -0.742971 1.396786 7 1 0 -0.957667 1.182229 2.324118 8 1 0 -0.794992 2.338685 0.114648 9 1 0 -2.862870 1.039999 -0.449650 10 1 0 -2.766263 -1.295241 -0.486733 11 1 0 -0.597673 -2.435724 0.039717 12 1 0 -0.852328 -1.366424 2.284106 13 1 0 -1.707463 -1.227687 -1.889218 14 1 0 -1.804272 1.104398 -1.852448 15 6 0 0.561944 0.794572 -0.601890 16 6 0 0.626445 -0.763226 -0.626162 17 6 0 2.577512 0.085658 0.159379 18 1 0 3.179728 0.096444 1.072288 19 1 0 3.233930 0.126496 -0.729911 20 8 0 1.694067 1.184832 0.172661 21 8 0 1.787703 -1.082462 0.137704 22 1 0 0.637795 1.213998 -1.616196 23 1 0 0.735747 -1.143182 -1.652892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511101 0.000000 3 C 2.487612 1.556616 0.000000 4 C 2.875553 2.541323 1.555895 0.000000 5 C 2.398143 2.593572 2.541341 1.556609 0.000000 6 C 1.337020 2.398137 2.875478 2.487658 1.511094 7 H 1.085392 2.274075 3.337687 3.887163 3.433363 8 H 2.179664 1.093433 2.199748 3.503510 3.686525 9 H 2.773022 2.175501 1.093142 2.198159 3.285552 10 H 3.288885 3.285718 2.198165 1.093144 2.175518 11 H 3.337760 3.686524 3.503511 2.199729 1.093432 12 H 2.142194 3.433358 3.887081 3.337763 2.274064 13 H 3.868388 3.290177 2.198787 1.096636 2.184354 14 H 3.441426 2.184389 1.096635 2.198788 3.290360 15 C 2.479539 1.544353 2.477318 2.926213 2.535594 16 C 2.869243 2.535604 2.926410 2.477340 1.544367 17 C 3.697672 3.533422 4.629754 4.629717 3.533523 18 H 4.086983 4.225579 5.462352 5.462392 4.225799 19 H 4.648522 4.220831 5.168337 5.168190 4.220761 20 O 2.904429 2.455488 3.767808 4.210399 3.452024 21 O 3.386330 3.451726 4.210381 3.767784 2.455455 22 H 3.441082 2.181340 2.705971 3.315459 3.298062 23 H 3.872468 3.298290 3.316039 2.706259 2.181427 6 7 8 9 10 6 C 0.000000 7 H 2.142199 0.000000 8 H 3.337758 2.499121 0.000000 9 H 3.288547 3.368058 2.506219 0.000000 10 H 2.773267 4.160500 4.177677 2.337531 0.000000 11 H 2.179657 4.293911 4.779072 4.177470 2.506120 12 H 1.085393 2.551143 4.293910 4.160117 3.368347 13 H 3.441430 4.911424 4.191311 2.923991 1.758575 14 H 3.868419 4.262217 2.532109 1.758585 2.923845 15 C 2.869320 3.319792 2.176921 3.436970 3.931608 16 C 2.479465 3.872771 3.491580 3.931678 3.436997 17 C 3.697747 4.287896 4.056096 5.556928 5.557003 18 H 4.087130 4.456910 4.662952 6.302347 6.302551 19 H 4.648511 5.292556 4.673251 6.171224 6.171126 20 O 3.386841 3.414743 2.744113 4.601513 5.145883 21 O 2.904047 4.176876 4.286618 5.145644 4.601500 22 H 3.872399 4.251185 2.512692 3.694017 4.377165 23 H 3.441082 4.908339 4.194133 4.377683 3.694201 11 12 13 14 15 11 H 0.000000 12 H 2.499107 0.000000 13 H 2.532149 4.262292 0.000000 14 H 4.191496 4.911439 2.334383 0.000000 15 C 3.491588 3.872860 3.301053 2.694227 0.000000 16 C 2.176950 3.319680 2.694097 3.301542 1.559322 17 C 4.056290 4.287985 4.927742 4.928013 2.268173 18 H 4.663351 4.457125 5.865874 5.866030 3.184816 19 H 4.673166 5.292506 5.253111 5.253557 2.757214 20 O 4.286977 4.177468 4.652096 4.043008 1.426161 21 O 2.744255 3.414299 4.042980 4.652456 2.360666 22 H 4.193912 4.908299 3.396557 2.455914 1.100221 23 H 2.512688 4.251091 2.456067 3.397518 2.211267 16 17 18 19 20 16 C 0.000000 17 C 2.268115 0.000000 18 H 3.184811 1.093701 0.000000 19 H 2.757055 1.106069 1.803264 0.000000 20 O 2.360692 1.410261 2.049659 2.075064 0.000000 21 O 1.426157 1.410239 2.049635 2.075069 2.269496 22 H 2.211268 2.861524 3.865009 2.950946 2.077636 23 H 1.100222 2.861202 3.864754 2.950406 3.109770 21 22 23 21 O 0.000000 22 H 3.110013 0.000000 23 H 2.077626 2.359499 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 -0.781034 0.668173 1.470964 2 6 0 -0.760581 1.296758 0.096960 3 6 0 -1.994434 0.778174 -0.697855 4 6 0 -1.994415 -0.777722 -0.698345 5 6 0 -0.760721 -1.296814 0.096372 6 6 0 -0.781139 -0.668847 1.470652 7 1 0 -0.779393 1.275028 2.370853 8 1 0 -0.749356 2.389500 0.134191 9 1 0 -2.906243 1.168832 -0.238562 10 1 0 -2.906330 -1.168699 -0.239530 11 1 0 -0.749654 -2.389572 0.133110 12 1 0 -0.779546 -1.276115 2.370263 13 1 0 -1.962233 -1.166640 -1.723195 14 1 0 -1.962499 1.167742 -1.722464 15 6 0 0.482587 0.779737 -0.659512 16 6 0 0.482623 -0.779585 -0.659698 17 6 0 2.523043 -0.000035 -0.048690 18 1 0 3.196869 -0.000047 0.812785 19 1 0 3.106710 -0.000106 -0.988223 20 8 0 1.688175 1.134788 0.014604 21 8 0 1.688016 -1.134708 0.014720 22 1 0 0.493089 1.179949 -1.684308 23 1 0 0.493496 -1.179550 -1.684587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748625 1.1389922 1.0332751 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6666306309 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= 225 RedAO= T EigKep= 8.06D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.604057083 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.57D+01 5.16D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.63D+01 1.22D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.45D-01 5.52D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.00D-04 2.69D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 6.67D-07 1.34D-04. 49 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 6.17D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.51D-13 9.04D-08. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 5.62D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 89.19 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14975 -19.14974 -10.27468 -10.23703 -10.23685 Alpha occ. eigenvalues -- -10.19225 -10.19222 -10.18794 -10.18776 -10.17702 Alpha occ. eigenvalues -- -10.17616 -1.08360 -0.99075 -0.86232 -0.75070 Alpha occ. eigenvalues -- -0.74663 -0.74065 -0.63823 -0.61119 -0.59938 Alpha occ. eigenvalues -- -0.58806 -0.52780 -0.49595 -0.49157 -0.47918 Alpha occ. eigenvalues -- -0.45602 -0.45062 -0.44731 -0.40675 -0.39547 Alpha occ. eigenvalues -- -0.38115 -0.37854 -0.37449 -0.34728 -0.33717 Alpha occ. eigenvalues -- -0.32941 -0.30505 -0.30016 -0.26010 -0.25476 Alpha occ. eigenvalues -- -0.24192 Alpha virt. eigenvalues -- 0.02326 0.07785 0.09847 0.11962 0.12623 Alpha virt. eigenvalues -- 0.13195 0.14129 0.15062 0.15811 0.16263 Alpha virt. eigenvalues -- 0.16990 0.17480 0.18959 0.19785 0.20735 Alpha virt. eigenvalues -- 0.21924 0.22880 0.23048 0.24013 0.24207 Alpha virt. eigenvalues -- 0.24863 0.29024 0.30422 0.34616 0.40408 Alpha virt. eigenvalues -- 0.42124 0.47881 0.50420 0.52660 0.53085 Alpha virt. eigenvalues -- 0.54471 0.55698 0.57683 0.59020 0.59344 Alpha virt. eigenvalues -- 0.60447 0.60822 0.62647 0.63861 0.64673 Alpha virt. eigenvalues -- 0.67911 0.68360 0.70045 0.72393 0.73951 Alpha virt. eigenvalues -- 0.75371 0.78957 0.80587 0.80589 0.82742 Alpha virt. eigenvalues -- 0.83317 0.83723 0.84183 0.84882 0.85316 Alpha virt. eigenvalues -- 0.87732 0.87887 0.88110 0.89070 0.91048 Alpha virt. eigenvalues -- 0.92919 0.93540 0.93990 0.98040 0.98647 Alpha virt. eigenvalues -- 1.06197 1.07996 1.08148 1.13787 1.16596 Alpha virt. eigenvalues -- 1.17161 1.20687 1.24123 1.26154 1.29435 Alpha virt. eigenvalues -- 1.36887 1.39505 1.40766 1.43178 1.45753 Alpha virt. eigenvalues -- 1.51495 1.54700 1.55964 1.61136 1.61306 Alpha virt. eigenvalues -- 1.66139 1.67597 1.70814 1.71328 1.72287 Alpha virt. eigenvalues -- 1.72377 1.77298 1.78900 1.79391 1.84707 Alpha virt. eigenvalues -- 1.86121 1.87630 1.88049 1.89873 1.93443 Alpha virt. eigenvalues -- 1.93571 1.96140 1.96607 1.98557 1.99721 Alpha virt. eigenvalues -- 2.01929 2.02291 2.03944 2.04862 2.06090 Alpha virt. eigenvalues -- 2.10195 2.11021 2.11487 2.13608 2.16947 Alpha virt. eigenvalues -- 2.21014 2.21298 2.24452 2.27674 2.29778 Alpha virt. eigenvalues -- 2.31557 2.32855 2.34550 2.35821 2.38531 Alpha virt. eigenvalues -- 2.40393 2.41365 2.45431 2.45462 2.47663 Alpha virt. eigenvalues -- 2.49647 2.50782 2.51983 2.55349 2.55405 Alpha virt. eigenvalues -- 2.57562 2.58150 2.59944 2.64291 2.64792 Alpha virt. eigenvalues -- 2.67715 2.68803 2.71037 2.71971 2.73629 Alpha virt. eigenvalues -- 2.76678 2.77789 2.78499 2.79281 2.82087 Alpha virt. eigenvalues -- 2.82258 2.85626 2.90666 2.91360 2.92227 Alpha virt. eigenvalues -- 2.95450 2.97172 3.02006 3.03135 3.11171 Alpha virt. eigenvalues -- 3.24550 3.25098 3.25473 3.28666 3.32367 Alpha virt. eigenvalues -- 3.34465 3.41269 3.42045 3.43515 3.43944 Alpha virt. eigenvalues -- 3.45037 3.54964 3.68835 4.06540 4.30742 Alpha virt. eigenvalues -- 4.32409 4.42107 4.44334 4.48823 4.63157 Alpha virt. eigenvalues -- 4.71030 4.78592 4.84974 5.17907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873458 0.360715 -0.031682 -0.028191 -0.048090 0.667724 2 C 0.360715 5.016006 0.342031 -0.044190 -0.000210 -0.048084 3 C -0.031682 0.342031 4.990284 0.353643 -0.044188 -0.028191 4 C -0.028191 -0.044190 0.353643 4.990266 0.342065 -0.031682 5 C -0.048090 -0.000210 -0.044188 0.342065 5.015907 0.360731 6 C 0.667724 -0.048084 -0.028191 -0.031682 0.360731 4.873450 7 H 0.378134 -0.041703 0.002839 -0.000027 0.005269 -0.044725 8 H -0.036338 0.379352 -0.035520 0.005342 0.000117 0.006279 9 H -0.004434 -0.026915 0.377931 -0.030572 0.001467 0.002069 10 H 0.002068 0.001470 -0.030572 0.377933 -0.026910 -0.004434 11 H 0.006279 0.000117 0.005342 -0.035522 0.379349 -0.036338 12 H -0.044723 0.005269 -0.000027 0.002839 -0.041703 0.378133 13 H 0.001116 0.000837 -0.032644 0.367510 -0.034993 0.005053 14 H 0.005053 -0.034986 0.367508 -0.032646 0.000840 0.001116 15 C -0.034262 0.352261 -0.037821 -0.018279 -0.030851 -0.029668 16 C -0.029662 -0.030834 -0.018282 -0.037830 0.352293 -0.034275 17 C 0.002189 0.003890 -0.000067 -0.000067 0.003894 0.002188 18 H 0.000050 -0.000005 0.000000 0.000000 -0.000005 0.000049 19 H 0.000135 -0.000542 0.000031 0.000031 -0.000542 0.000135 20 O 0.005949 -0.047982 0.002576 0.000253 0.001134 -0.000726 21 O -0.000726 0.001128 0.000254 0.002576 -0.047977 0.005946 22 H 0.006378 -0.060692 -0.001049 0.000642 0.003217 0.000992 23 H 0.000991 0.003219 0.000643 -0.001053 -0.060664 0.006378 7 8 9 10 11 12 1 C 0.378134 -0.036338 -0.004434 0.002068 0.006279 -0.044723 2 C -0.041703 0.379352 -0.026915 0.001470 0.000117 0.005269 3 C 0.002839 -0.035520 0.377931 -0.030572 0.005342 -0.000027 4 C -0.000027 0.005342 -0.030572 0.377933 -0.035522 0.002839 5 C 0.005269 0.000117 0.001467 -0.026910 0.379349 -0.041703 6 C -0.044725 0.006279 0.002069 -0.004434 -0.036338 0.378133 7 H 0.627051 -0.006168 0.000536 -0.000012 -0.000142 -0.007344 8 H -0.006168 0.639695 -0.003084 -0.000140 0.000001 -0.000142 9 H 0.000536 -0.003084 0.618602 -0.011394 -0.000140 -0.000012 10 H -0.000012 -0.000140 -0.011394 0.618599 -0.003086 0.000536 11 H -0.000142 0.000001 -0.000140 -0.003086 0.639699 -0.006168 12 H -0.007344 -0.000142 -0.000012 0.000536 -0.006168 0.627050 13 H 0.000019 -0.000169 0.004504 -0.037393 -0.002204 -0.000183 14 H -0.000183 -0.002206 -0.037391 0.004503 -0.000169 0.000019 15 C 0.001954 -0.036399 0.004111 0.000328 0.005542 0.000190 16 C 0.000190 0.005542 0.000328 0.004110 -0.036394 0.001953 17 C 0.000030 -0.000315 0.000002 0.000002 -0.000315 0.000030 18 H 0.000005 0.000015 0.000000 0.000000 0.000015 0.000005 19 H -0.000001 -0.000016 0.000000 0.000000 -0.000016 -0.000001 20 O 0.000177 -0.000115 -0.000061 0.000001 -0.000085 -0.000021 21 O -0.000021 -0.000085 0.000001 -0.000061 -0.000115 0.000177 22 H -0.000183 -0.004833 -0.000172 0.000016 -0.000220 0.000020 23 H 0.000020 -0.000220 0.000016 -0.000172 -0.004835 -0.000183 13 14 15 16 17 18 1 C 0.001116 0.005053 -0.034262 -0.029662 0.002189 0.000050 2 C 0.000837 -0.034986 0.352261 -0.030834 0.003890 -0.000005 3 C -0.032644 0.367508 -0.037821 -0.018282 -0.000067 0.000000 4 C 0.367510 -0.032646 -0.018279 -0.037830 -0.000067 0.000000 5 C -0.034993 0.000840 -0.030851 0.352293 0.003894 -0.000005 6 C 0.005053 0.001116 -0.029668 -0.034275 0.002188 0.000049 7 H 0.000019 -0.000183 0.001954 0.000190 0.000030 0.000005 8 H -0.000169 -0.002206 -0.036399 0.005542 -0.000315 0.000015 9 H 0.004504 -0.037391 0.004111 0.000328 0.000002 0.000000 10 H -0.037393 0.004503 0.000328 0.004110 0.000002 0.000000 11 H -0.002204 -0.000169 0.005542 -0.036394 -0.000315 0.000015 12 H -0.000183 0.000019 0.000190 0.001953 0.000030 0.000005 13 H 0.644266 -0.010146 0.001387 -0.006074 -0.000004 0.000000 14 H -0.010146 0.644260 -0.006074 0.001387 -0.000004 0.000000 15 C 0.001387 -0.006074 4.875724 0.316176 -0.059346 0.006490 16 C -0.006074 0.001387 0.316176 4.875795 -0.059345 0.006493 17 C -0.000004 -0.000004 -0.059346 -0.059345 4.527987 0.381609 18 H 0.000000 0.000000 0.006490 0.006493 0.381609 0.622841 19 H 0.000002 0.000002 -0.007352 -0.007359 0.369358 -0.065769 20 O 0.000000 0.000061 0.228726 -0.039292 0.262412 -0.029692 21 O 0.000061 0.000000 -0.039295 0.228696 0.262428 -0.029690 22 H -0.000364 0.006611 0.367730 -0.047090 0.004045 -0.000491 23 H 0.006611 -0.000363 -0.047100 0.367729 0.004042 -0.000491 19 20 21 22 23 1 C 0.000135 0.005949 -0.000726 0.006378 0.000991 2 C -0.000542 -0.047982 0.001128 -0.060692 0.003219 3 C 0.000031 0.002576 0.000254 -0.001049 0.000643 4 C 0.000031 0.000253 0.002576 0.000642 -0.001053 5 C -0.000542 0.001134 -0.047977 0.003217 -0.060664 6 C 0.000135 -0.000726 0.005946 0.000992 0.006378 7 H -0.000001 0.000177 -0.000021 -0.000183 0.000020 8 H -0.000016 -0.000115 -0.000085 -0.004833 -0.000220 9 H 0.000000 -0.000061 0.000001 -0.000172 0.000016 10 H 0.000000 0.000001 -0.000061 0.000016 -0.000172 11 H -0.000016 -0.000085 -0.000115 -0.000220 -0.004835 12 H -0.000001 -0.000021 0.000177 0.000020 -0.000183 13 H 0.000002 0.000000 0.000061 -0.000364 0.006611 14 H 0.000002 0.000061 0.000000 0.006611 -0.000363 15 C -0.007352 0.228726 -0.039295 0.367730 -0.047100 16 C -0.007359 -0.039292 0.228696 -0.047090 0.367729 17 C 0.369358 0.262412 0.262428 0.004045 0.004042 18 H -0.065769 -0.029692 -0.029690 -0.000491 -0.000491 19 H 0.726788 -0.049951 -0.049944 0.004656 0.004660 20 O -0.049951 8.278194 -0.057512 -0.042764 0.001228 21 O -0.049944 -0.057512 8.278168 0.001232 -0.042765 22 H 0.004656 -0.042764 0.001232 0.686316 -0.005098 23 H 0.004660 0.001228 -0.042765 -0.005098 0.686297 Mulliken charges: 1 1 C -0.052131 2 C -0.130155 3 C -0.183038 4 C -0.183040 5 C -0.130151 6 C -0.052119 7 H 0.084286 8 H 0.089408 9 H 0.104607 10 H 0.104607 11 H 0.089406 12 H 0.084288 13 H 0.092809 14 H 0.092809 15 C 0.185827 16 C 0.185745 17 C 0.295355 18 H 0.108569 19 H 0.075694 20 O -0.512511 21 O -0.512475 22 H 0.081101 23 H 0.081108 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032155 2 C -0.040747 3 C 0.014377 4 C 0.014377 5 C -0.040745 6 C 0.032168 15 C 0.266928 16 C 0.266853 17 C 0.479619 20 O -0.512511 21 O -0.512475 APT charges: 1 1 C -0.027632 2 C 0.076624 3 C 0.088703 4 C 0.088706 5 C 0.076664 6 C -0.027610 7 H 0.010462 8 H -0.041754 9 H -0.037707 10 H -0.037708 11 H -0.041761 12 H 0.010459 13 H -0.042456 14 H -0.042457 15 C 0.409721 16 C 0.409703 17 C 0.871102 18 H -0.048401 19 H -0.127135 20 O -0.697223 21 O -0.697224 22 H -0.086536 23 H -0.086541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017170 2 C 0.034870 3 C 0.008540 4 C 0.008543 5 C 0.034903 6 C -0.017151 15 C 0.323184 16 C 0.323162 17 C 0.695567 20 O -0.697223 21 O -0.697224 Electronic spatial extent (au): = 1362.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1151 Y= -0.0002 Z= -0.9235 Tot= 1.4479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.7168 YY= -66.6757 ZZ= -62.6376 XY= -0.0007 XZ= -0.4891 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6265 YY= -2.3323 ZZ= 1.7058 XY= -0.0007 XZ= -0.4891 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.3745 YYY= -0.0021 ZZZ= 2.2823 XYY= -6.7585 XXY= -0.0029 XXZ= 0.3593 XZZ= 5.8350 YZZ= 0.0006 YYZ= 1.4488 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -920.9359 YYYY= -444.9622 ZZZZ= -345.5936 XXXY= -0.0030 XXXZ= 8.8607 YYYX= 0.0024 YYYZ= -0.0018 ZZZX= -1.1519 ZZZY= 0.0002 XXYY= -254.9490 XXZZ= -224.2039 YYZZ= -128.7549 XXYZ= 0.0022 YYXZ= -3.1855 ZZXY= -0.0015 N-N= 6.736666306309D+02 E-N=-2.512691963558D+03 KE= 4.960548520610D+02 Exact polarizability: 93.378 0.000 88.042 2.006 0.001 86.149 Approx polarizability: 121.712 0.002 143.993 3.853 0.003 127.759 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 --- -8.9688 -4.1101 -1.9561 0.0009 0.0011 0.0012 Low frequencies --- 111.7956 163.3608 225.7893 Diagonal vibrational polarizability: 10.2498183 7.2600732 5.1122809 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 -- 111.7954 163.3607 225.7892 Red. masses -- 4.6061 2.5350 1.9484 Frc consts -- 0.0339 0.0399 0.0585 IR Inten -- 1.4914 1.5975 0.9213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 -0.03 0.13 0.00 -0.04 0.03 0.07 -0.02 2 6 -0.05 0.03 -0.06 0.01 0.00 -0.05 0.00 0.01 -0.04 3 6 0.03 -0.07 -0.12 -0.05 0.00 0.05 -0.09 0.00 0.12 4 6 -0.03 -0.07 0.12 -0.05 0.00 0.05 0.09 0.00 -0.12 5 6 0.05 0.03 0.06 0.01 0.00 -0.05 0.00 0.01 0.04 6 6 0.06 0.10 0.03 0.13 0.00 -0.04 -0.03 0.07 0.02 7 1 -0.10 0.15 -0.06 0.23 0.00 -0.04 0.05 0.10 -0.04 8 1 -0.10 0.03 -0.12 0.02 0.00 -0.05 0.02 0.02 -0.09 9 1 -0.02 0.04 -0.30 -0.01 0.00 0.12 -0.03 -0.19 0.42 10 1 0.02 0.04 0.30 -0.01 0.00 0.13 0.03 -0.19 -0.42 11 1 0.10 0.03 0.12 0.02 0.00 -0.05 -0.02 0.02 0.09 12 1 0.10 0.15 0.06 0.23 0.00 -0.04 -0.05 0.10 0.04 13 1 -0.16 -0.22 0.18 -0.14 0.00 0.05 0.40 0.17 -0.18 14 1 0.16 -0.22 -0.18 -0.14 0.00 0.05 -0.40 0.17 0.18 15 6 0.03 0.04 0.06 -0.01 0.00 -0.08 -0.01 -0.04 -0.02 16 6 -0.03 0.04 -0.06 -0.01 0.00 -0.08 0.01 -0.04 0.02 17 6 0.00 -0.02 0.00 -0.04 0.00 0.25 0.00 0.00 0.00 18 1 0.00 -0.19 0.00 -0.34 0.00 0.49 0.00 -0.01 0.00 19 1 0.00 0.23 0.00 0.30 0.00 0.47 0.00 0.07 0.00 20 8 -0.05 -0.08 0.28 -0.04 0.01 -0.03 -0.04 -0.04 0.06 21 8 0.05 -0.08 -0.28 -0.04 -0.01 -0.03 0.04 -0.04 -0.06 22 1 0.20 0.12 0.09 0.00 0.01 -0.08 0.05 -0.06 -0.02 23 1 -0.20 0.12 -0.09 0.00 -0.01 -0.08 -0.05 -0.06 0.02 4 5 6 A A A Frequencies -- 275.5204 330.0971 350.5350 Red. masses -- 3.2622 4.1308 2.5142 Frc consts -- 0.1459 0.2652 0.1820 IR Inten -- 7.5749 1.2289 1.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.07 0.04 -0.06 -0.02 -0.10 0.00 -0.08 2 6 0.01 0.00 0.07 0.06 -0.05 -0.03 0.03 0.00 -0.08 3 6 0.04 0.00 0.01 0.05 0.16 -0.04 -0.10 0.00 0.12 4 6 0.04 0.00 0.01 -0.05 0.16 0.04 -0.10 0.00 0.12 5 6 0.01 0.00 0.07 -0.06 -0.05 0.03 0.03 0.00 -0.08 6 6 -0.15 0.00 0.07 -0.04 -0.06 0.02 -0.10 0.00 -0.08 7 1 -0.37 0.01 0.07 0.09 -0.04 -0.03 -0.34 0.00 -0.08 8 1 0.02 -0.01 0.07 0.28 -0.05 0.00 0.05 0.00 -0.08 9 1 0.02 0.00 -0.05 0.05 0.26 -0.13 0.01 0.00 0.36 10 1 0.02 0.00 -0.05 -0.05 0.26 0.13 0.01 0.00 0.36 11 1 0.02 0.01 0.07 -0.28 -0.05 0.00 0.05 0.00 -0.08 12 1 -0.37 -0.01 0.07 -0.09 -0.04 0.03 -0.34 0.00 -0.08 13 1 0.10 0.00 0.01 -0.18 0.11 0.05 -0.37 0.00 0.11 14 1 0.10 0.00 0.01 0.18 0.11 -0.05 -0.37 0.00 0.11 15 6 -0.01 -0.01 0.01 -0.05 -0.17 -0.05 0.08 0.00 -0.03 16 6 -0.01 0.01 0.01 0.05 -0.17 0.05 0.08 0.00 -0.03 17 6 0.07 0.00 0.10 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.24 0.00 0.34 0.00 0.27 0.00 0.12 0.00 -0.04 19 1 0.42 0.00 0.32 0.00 0.31 0.00 0.03 0.00 -0.04 20 8 0.08 0.03 -0.19 -0.19 0.00 0.04 0.07 -0.01 0.04 21 8 0.08 -0.03 -0.19 0.19 0.00 -0.04 0.07 0.01 0.04 22 1 -0.16 -0.02 0.00 -0.03 -0.24 -0.08 0.14 0.00 -0.03 23 1 -0.16 0.02 0.00 0.03 -0.24 0.08 0.14 0.00 -0.03 7 8 9 A A A Frequencies -- 409.9990 483.8096 572.5184 Red. masses -- 4.1997 3.5587 4.1591 Frc consts -- 0.4159 0.4908 0.8032 IR Inten -- 0.0210 0.5041 0.4430 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 -0.02 -0.03 0.00 -0.01 0.11 0.17 0.16 2 6 0.13 -0.04 -0.04 0.15 0.03 0.00 -0.04 0.06 0.17 3 6 0.08 -0.12 0.02 0.18 0.01 0.09 0.03 -0.09 0.05 4 6 -0.08 -0.12 -0.02 0.18 -0.01 0.09 -0.03 -0.09 -0.05 5 6 -0.13 -0.04 0.04 0.15 -0.03 0.00 0.04 0.06 -0.17 6 6 -0.27 -0.03 0.02 -0.03 0.00 -0.01 -0.11 0.17 -0.16 7 1 0.53 0.00 -0.05 -0.49 0.00 -0.01 0.23 0.02 0.26 8 1 0.01 -0.04 -0.04 0.21 0.02 0.01 -0.06 0.06 -0.05 9 1 0.13 -0.05 0.06 0.18 -0.02 0.11 -0.09 -0.07 -0.20 10 1 -0.13 -0.05 -0.06 0.18 0.02 0.11 0.09 -0.07 0.20 11 1 -0.01 -0.04 0.04 0.21 -0.02 0.01 0.06 0.06 0.05 12 1 -0.53 0.00 0.05 -0.49 0.00 -0.01 -0.23 0.02 -0.26 13 1 -0.05 -0.12 -0.02 0.13 0.02 0.08 -0.31 -0.09 -0.06 14 1 0.05 -0.12 0.02 0.13 -0.02 0.08 0.31 -0.09 0.06 15 6 0.08 0.06 -0.03 -0.02 0.00 -0.10 -0.10 -0.04 0.07 16 6 -0.08 0.06 0.03 -0.02 0.00 -0.10 0.10 -0.04 -0.07 17 6 0.00 0.07 0.00 -0.15 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.00 -0.12 0.00 -0.04 0.00 0.11 0.00 19 1 0.00 0.10 0.00 -0.20 0.00 -0.04 0.00 0.00 0.00 20 8 0.04 0.08 0.06 -0.14 -0.02 0.02 -0.08 -0.07 -0.04 21 8 -0.04 0.08 -0.06 -0.14 0.02 0.02 0.08 -0.07 0.04 22 1 0.16 0.04 -0.04 -0.01 0.05 -0.09 -0.24 0.02 0.09 23 1 -0.16 0.04 0.04 -0.01 -0.05 -0.09 0.24 0.02 -0.09 10 11 12 A A A Frequencies -- 642.5781 650.0227 728.0482 Red. masses -- 5.6345 4.1747 2.4354 Frc consts -- 1.3707 1.0393 0.7606 IR Inten -- 1.3592 0.2253 29.3605 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.23 -0.16 0.10 0.05 0.13 0.00 0.01 2 6 -0.03 0.29 0.00 0.15 -0.07 0.04 0.02 0.00 0.00 3 6 0.11 0.04 0.07 0.16 -0.08 0.09 -0.07 0.00 -0.05 4 6 0.11 -0.04 0.08 -0.16 -0.08 -0.09 -0.07 0.00 -0.05 5 6 -0.03 -0.29 0.00 -0.15 -0.07 -0.04 0.02 0.00 0.00 6 6 -0.02 -0.01 -0.23 0.16 0.10 -0.05 0.13 0.00 0.01 7 1 0.26 -0.22 -0.08 -0.36 0.09 0.05 -0.64 0.02 0.00 8 1 -0.07 0.29 0.03 0.16 -0.07 -0.15 -0.02 0.00 0.00 9 1 0.07 -0.09 0.11 0.27 0.01 0.23 -0.06 0.04 -0.06 10 1 0.07 0.09 0.11 -0.27 0.01 -0.22 -0.06 -0.04 -0.06 11 1 -0.07 -0.29 0.03 -0.16 -0.07 0.15 -0.02 0.00 0.00 12 1 0.26 0.22 -0.08 0.36 0.09 -0.05 -0.64 -0.02 0.00 13 1 -0.05 0.03 0.04 -0.09 0.02 -0.13 -0.02 -0.01 -0.04 14 1 -0.05 -0.03 0.04 0.09 0.02 0.13 -0.02 0.01 -0.04 15 6 -0.08 0.06 0.19 0.06 -0.10 0.07 0.01 0.04 0.06 16 6 -0.08 -0.06 0.19 -0.06 -0.10 -0.07 0.01 -0.04 0.06 17 6 -0.03 0.00 0.00 0.00 0.09 0.00 -0.09 0.00 0.01 18 1 -0.06 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 -0.05 19 1 0.00 0.00 0.03 0.00 0.09 0.00 -0.19 0.00 -0.05 20 8 0.02 0.07 -0.04 0.05 0.08 0.03 0.02 0.15 -0.01 21 8 0.02 -0.07 -0.04 -0.05 0.08 -0.03 0.02 -0.15 -0.01 22 1 -0.09 -0.18 0.09 0.01 -0.07 0.09 0.00 -0.06 0.02 23 1 -0.09 0.18 0.09 -0.01 -0.07 -0.09 0.00 0.06 0.02 13 14 15 A A A Frequencies -- 743.4132 785.9131 788.0661 Red. masses -- 3.0407 2.4878 5.0473 Frc consts -- 0.9901 0.9053 1.8469 IR Inten -- 9.2052 3.7627 8.7353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.03 -0.02 0.00 0.02 -0.07 -0.04 -0.04 2 6 0.01 -0.09 -0.03 -0.06 0.10 0.04 0.08 0.07 -0.01 3 6 0.06 -0.03 0.01 -0.03 0.01 0.06 0.16 -0.06 0.07 4 6 0.06 0.03 0.01 -0.03 -0.01 0.06 -0.16 -0.06 -0.07 5 6 0.01 0.09 -0.03 -0.05 -0.10 0.04 -0.08 0.07 0.01 6 6 -0.11 0.00 0.03 -0.02 0.00 0.02 0.07 -0.04 0.04 7 1 0.54 0.06 -0.01 0.03 -0.06 0.06 -0.23 -0.03 -0.04 8 1 -0.01 -0.09 -0.05 -0.15 0.10 0.12 -0.20 0.07 0.09 9 1 0.12 -0.09 0.18 -0.15 0.18 -0.31 0.25 0.01 0.18 10 1 0.12 0.09 0.18 -0.15 -0.18 -0.31 -0.25 0.01 -0.19 11 1 -0.01 0.09 -0.05 -0.15 -0.10 0.12 0.20 0.07 -0.09 12 1 0.54 -0.06 -0.01 0.03 0.06 0.06 0.23 -0.03 0.04 13 1 -0.09 -0.06 0.04 0.29 0.22 -0.02 -0.04 0.00 -0.09 14 1 -0.09 0.06 0.04 0.28 -0.22 -0.02 0.05 -0.01 0.09 15 6 0.07 0.02 -0.01 0.05 0.12 -0.15 0.02 0.20 -0.15 16 6 0.07 -0.02 -0.01 0.05 -0.13 -0.15 -0.02 0.20 0.14 17 6 -0.14 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 18 1 -0.03 0.00 -0.08 0.05 0.00 -0.03 0.00 0.35 0.00 19 1 -0.29 0.00 -0.07 -0.05 0.00 -0.02 0.00 0.01 0.00 20 8 0.01 0.19 -0.01 0.03 0.04 0.03 -0.16 -0.14 -0.06 21 8 0.01 -0.19 -0.01 0.03 -0.04 0.03 0.16 -0.15 0.06 22 1 0.02 0.01 -0.02 0.14 0.26 -0.10 0.00 0.18 -0.17 23 1 0.02 -0.01 -0.02 0.14 -0.26 -0.10 0.01 0.17 0.17 16 17 18 A A A Frequencies -- 827.9397 861.9232 862.4604 Red. masses -- 1.9363 2.2045 2.5338 Frc consts -- 0.7820 0.9650 1.1105 IR Inten -- 0.2717 7.6821 0.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 -0.04 0.00 0.01 -0.03 -0.03 0.13 2 6 -0.02 -0.10 -0.02 0.11 0.04 0.01 0.07 0.14 0.01 3 6 0.00 -0.07 0.11 -0.10 0.14 -0.02 -0.06 -0.04 -0.05 4 6 0.00 0.07 0.11 -0.10 -0.14 -0.02 0.06 -0.04 0.05 5 6 -0.02 0.10 -0.02 0.11 -0.04 0.01 -0.07 0.14 -0.01 6 6 0.00 0.01 -0.09 -0.04 0.00 0.01 0.02 -0.03 -0.13 7 1 -0.02 0.01 -0.11 0.20 -0.03 0.04 -0.10 -0.29 0.31 8 1 -0.02 -0.10 -0.10 0.46 0.04 0.04 0.14 0.14 -0.02 9 1 -0.04 0.26 -0.26 -0.10 0.33 -0.17 -0.11 -0.13 -0.06 10 1 -0.04 -0.26 -0.26 -0.10 -0.33 -0.17 0.11 -0.14 0.06 11 1 -0.02 0.10 -0.10 0.46 -0.04 0.04 -0.13 0.14 0.02 12 1 -0.02 -0.01 -0.11 0.20 0.04 0.04 0.10 -0.29 -0.31 13 1 0.38 0.36 0.01 0.07 0.04 -0.08 0.16 -0.16 0.09 14 1 0.38 -0.36 0.01 0.07 -0.04 -0.08 -0.16 -0.16 -0.10 15 6 -0.01 -0.07 0.05 0.02 -0.08 0.01 0.08 -0.04 -0.09 16 6 -0.01 0.07 0.05 0.02 0.08 0.01 -0.08 -0.04 0.10 17 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 0.06 0.00 18 1 0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.03 0.00 19 1 -0.01 0.00 -0.01 -0.08 0.00 -0.02 0.00 0.05 0.00 20 8 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.02 0.00 0.02 21 8 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.02 22 1 -0.04 -0.11 0.03 0.00 -0.13 -0.01 0.21 -0.20 -0.15 23 1 -0.04 0.11 0.03 0.00 0.13 -0.01 -0.21 -0.20 0.15 19 20 21 A A A Frequencies -- 934.3015 955.4538 969.3414 Red. masses -- 2.1108 2.3853 1.3619 Frc consts -- 1.0856 1.2830 0.7540 IR Inten -- 1.2726 0.3155 0.4467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.04 0.15 -0.11 0.00 0.03 2 6 0.09 0.03 -0.01 0.00 0.11 -0.13 -0.03 -0.01 -0.02 3 6 -0.01 -0.02 -0.12 0.01 -0.08 0.02 0.02 0.01 0.01 4 6 0.01 -0.02 0.12 0.01 0.08 0.02 -0.02 0.01 -0.01 5 6 -0.09 0.03 0.01 0.00 -0.11 -0.13 0.03 -0.01 0.02 6 6 0.01 -0.02 0.01 0.00 -0.04 0.15 0.11 0.00 -0.03 7 1 0.16 -0.02 -0.01 0.00 0.04 0.16 0.68 -0.05 0.06 8 1 0.25 0.03 0.01 -0.07 0.13 -0.42 -0.09 -0.01 -0.06 9 1 0.12 -0.08 0.19 0.00 0.01 -0.06 0.05 0.03 0.04 10 1 -0.12 -0.08 -0.19 0.00 -0.01 -0.06 -0.05 0.03 -0.04 11 1 -0.25 0.03 -0.01 -0.07 -0.13 -0.42 0.09 -0.01 0.06 12 1 -0.16 -0.02 0.01 0.00 -0.04 0.16 -0.68 -0.05 -0.06 13 1 0.39 -0.09 0.15 -0.06 0.30 -0.07 0.00 0.03 -0.02 14 1 -0.39 -0.09 -0.15 -0.06 -0.30 -0.07 0.00 0.03 0.02 15 6 -0.04 0.02 0.14 0.03 -0.04 0.02 0.01 0.00 -0.02 16 6 0.04 0.02 -0.14 0.03 0.04 0.02 -0.01 0.00 0.02 17 6 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.17 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 -0.03 -0.04 -0.04 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 8 0.03 -0.04 0.04 -0.01 0.01 -0.02 0.00 0.00 0.00 22 1 -0.17 0.20 0.20 0.15 -0.28 -0.07 0.04 -0.03 -0.03 23 1 0.17 0.20 -0.20 0.15 0.28 -0.07 -0.04 -0.03 0.03 22 23 24 A A A Frequencies -- 998.8996 1010.5954 1015.4640 Red. masses -- 2.4339 5.1067 3.2079 Frc consts -- 1.4309 3.0729 1.9489 IR Inten -- 15.2660 12.8520 56.8663 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.15 -0.02 -0.01 -0.04 0.04 0.01 0.05 2 6 -0.04 -0.09 -0.08 0.08 -0.01 0.05 -0.09 -0.05 -0.03 3 6 0.04 0.04 -0.07 -0.08 -0.09 -0.03 0.02 0.04 -0.03 4 6 -0.04 0.04 0.07 -0.08 0.09 -0.03 -0.02 0.04 0.03 5 6 0.03 -0.09 0.08 0.09 0.01 0.05 0.09 -0.05 0.03 6 6 -0.04 0.02 -0.15 -0.02 0.01 -0.04 -0.04 0.01 -0.04 7 1 -0.18 -0.17 0.28 0.09 -0.07 0.00 -0.09 -0.02 0.07 8 1 -0.13 -0.08 -0.31 -0.21 -0.02 0.20 -0.35 -0.05 -0.10 9 1 0.21 0.11 0.21 0.01 0.09 -0.01 0.11 0.09 0.11 10 1 -0.21 0.11 -0.21 0.01 -0.08 -0.01 -0.11 0.09 -0.11 11 1 0.13 -0.08 0.31 -0.20 0.02 0.20 0.35 -0.05 0.10 12 1 0.18 -0.17 -0.28 0.09 0.07 0.00 0.09 -0.03 -0.07 13 1 0.20 0.09 0.06 -0.07 0.17 -0.06 0.04 0.13 -0.01 14 1 -0.20 0.09 -0.06 -0.07 -0.16 -0.06 -0.04 0.13 0.01 15 6 -0.03 0.04 -0.02 0.21 0.13 0.13 0.07 -0.01 0.04 16 6 0.03 0.05 0.02 0.21 -0.13 0.13 -0.07 -0.01 -0.04 17 6 0.00 -0.13 0.00 -0.28 0.00 -0.03 0.00 0.29 0.00 18 1 0.00 -0.17 0.00 -0.43 0.00 0.08 0.00 0.52 0.00 19 1 0.00 -0.04 0.00 -0.11 0.00 0.05 0.00 0.01 0.00 20 8 -0.04 0.04 0.01 -0.03 -0.15 -0.09 0.09 -0.13 -0.03 21 8 0.04 0.04 -0.01 -0.03 0.15 -0.09 -0.09 -0.13 0.03 22 1 -0.09 0.03 -0.03 0.24 0.11 0.12 0.25 0.08 0.08 23 1 0.08 0.03 0.03 0.23 -0.11 0.12 -0.25 0.08 -0.08 25 26 27 A A A Frequencies -- 1027.4029 1051.7254 1059.9112 Red. masses -- 3.6529 2.8838 2.0451 Frc consts -- 2.2718 1.8794 1.3537 IR Inten -- 0.4650 4.1771 2.6830 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.06 0.03 0.00 0.02 0.00 0.01 0.04 2 6 -0.10 0.21 -0.07 -0.15 -0.02 -0.05 0.04 -0.04 -0.09 3 6 0.14 -0.03 0.03 0.06 0.19 0.05 0.01 0.07 0.00 4 6 -0.14 -0.03 -0.03 0.07 -0.19 0.05 0.01 -0.07 0.00 5 6 0.10 0.21 0.07 -0.15 0.02 -0.05 0.04 0.04 -0.09 6 6 -0.04 -0.09 0.06 0.03 0.00 0.02 0.00 -0.01 0.04 7 1 -0.03 -0.20 0.01 -0.13 0.12 -0.05 0.03 0.21 -0.09 8 1 -0.29 0.22 -0.20 -0.24 -0.02 0.00 -0.08 -0.03 -0.12 9 1 0.23 0.02 0.17 0.05 0.17 0.05 0.20 0.41 0.09 10 1 -0.23 0.02 -0.17 0.05 -0.17 0.05 0.20 -0.41 0.09 11 1 0.29 0.22 0.20 -0.24 0.02 0.00 -0.08 0.03 -0.12 12 1 0.03 -0.20 -0.01 -0.13 -0.12 -0.05 0.03 -0.21 -0.09 13 1 0.04 0.03 -0.05 0.18 -0.35 0.11 -0.03 0.11 -0.07 14 1 -0.04 0.03 0.05 0.18 0.35 0.11 -0.03 -0.11 -0.07 15 6 -0.09 -0.10 0.08 0.10 -0.03 0.02 -0.08 0.13 0.05 16 6 0.09 -0.10 -0.08 0.10 0.03 0.02 -0.08 -0.13 0.05 17 6 0.00 -0.01 0.00 -0.07 0.00 0.00 0.03 0.00 -0.04 18 1 0.00 -0.20 0.00 -0.08 0.00 0.00 -0.11 0.00 0.07 19 1 0.00 -0.02 0.00 -0.07 0.00 -0.01 0.19 0.00 0.06 20 8 0.03 0.03 0.01 -0.01 -0.03 -0.03 0.01 -0.01 0.01 21 8 -0.03 0.03 -0.01 -0.01 0.03 -0.03 0.01 0.01 0.01 22 1 -0.07 -0.24 0.02 0.24 -0.23 -0.06 -0.12 0.29 0.12 23 1 0.07 -0.24 -0.03 0.24 0.23 -0.06 -0.12 -0.29 0.12 28 29 30 A A A Frequencies -- 1089.2893 1114.8539 1120.3190 Red. masses -- 4.9601 1.7521 3.9374 Frc consts -- 3.4676 1.2831 2.9117 IR Inten -- 11.4040 5.6275 204.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.00 2 6 -0.03 0.03 -0.06 0.04 0.00 -0.10 0.03 0.00 0.01 3 6 -0.04 0.01 0.06 -0.05 0.00 0.10 -0.02 -0.01 -0.01 4 6 0.04 0.01 -0.06 0.05 0.00 -0.10 -0.02 0.01 -0.01 5 6 0.03 0.03 0.06 -0.04 0.00 0.10 0.03 0.00 0.01 6 6 -0.01 -0.02 0.01 0.02 -0.03 -0.01 -0.01 0.01 0.00 7 1 -0.02 -0.13 0.07 0.01 -0.16 0.10 0.02 -0.03 0.01 8 1 -0.10 0.03 -0.16 0.22 0.02 -0.43 -0.16 0.00 0.20 9 1 -0.13 0.03 -0.13 -0.13 0.14 -0.17 0.01 0.05 0.01 10 1 0.13 0.03 0.13 0.13 0.14 0.17 0.01 -0.05 0.01 11 1 0.10 0.03 0.16 -0.22 0.02 0.43 -0.16 0.00 0.20 12 1 0.02 -0.13 -0.07 -0.01 -0.16 -0.10 0.02 0.03 0.01 13 1 -0.16 -0.01 -0.06 -0.23 -0.10 -0.06 -0.02 0.01 -0.01 14 1 0.16 -0.01 0.06 0.23 -0.10 0.06 -0.02 -0.01 -0.01 15 6 0.27 -0.01 0.20 -0.06 0.03 0.02 0.11 0.05 0.04 16 6 -0.27 -0.01 -0.20 0.06 0.03 -0.02 0.11 -0.05 0.04 17 6 0.00 -0.15 0.00 0.00 0.04 0.00 0.28 0.00 -0.15 18 1 0.00 0.23 0.00 0.00 0.11 0.00 -0.20 0.00 0.21 19 1 0.00 0.15 0.00 0.00 -0.08 0.00 0.62 0.00 0.10 20 8 -0.15 0.05 -0.09 0.03 -0.02 0.00 -0.20 0.09 0.01 21 8 0.15 0.05 0.09 -0.03 -0.02 0.00 -0.20 -0.09 0.01 22 1 0.38 -0.06 0.16 -0.09 0.21 0.09 0.07 -0.25 -0.09 23 1 -0.38 -0.06 -0.16 0.09 0.21 -0.09 0.07 0.25 -0.09 31 32 33 A A A Frequencies -- 1148.5706 1176.6393 1197.5252 Red. masses -- 1.0337 1.2893 1.6763 Frc consts -- 0.8035 1.0517 1.4164 IR Inten -- 1.5842 12.3384 78.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.04 0.00 -0.02 3 6 0.01 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 4 6 0.01 0.01 0.00 0.00 0.01 -0.02 0.01 -0.02 0.01 5 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.04 0.00 -0.02 6 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 0.01 0.49 -0.30 0.01 -0.07 0.04 -0.02 0.09 -0.05 8 1 0.06 0.01 0.31 -0.32 0.00 0.15 0.27 0.01 -0.15 9 1 -0.05 -0.10 -0.04 0.18 0.27 0.11 -0.09 -0.14 -0.05 10 1 -0.05 0.10 -0.04 0.18 -0.27 0.11 -0.09 0.14 -0.05 11 1 0.06 -0.01 0.31 -0.32 0.00 0.15 0.27 -0.01 -0.15 12 1 0.01 -0.49 -0.30 0.01 0.07 0.04 -0.02 -0.09 -0.05 13 1 -0.08 0.15 -0.05 -0.06 0.06 -0.05 -0.04 0.05 -0.01 14 1 -0.08 -0.15 -0.05 -0.06 -0.06 -0.05 -0.04 -0.05 -0.01 15 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.06 0.02 0.04 16 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.06 -0.02 0.04 17 6 -0.01 0.00 0.01 0.05 0.00 0.12 0.09 0.00 0.11 18 1 0.02 0.00 -0.01 0.44 0.00 -0.18 0.42 0.00 -0.16 19 1 -0.03 0.00 -0.01 -0.34 0.00 -0.12 -0.29 0.00 -0.12 20 8 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.07 0.00 -0.06 21 8 0.01 0.00 0.00 -0.02 0.01 -0.03 -0.07 0.00 -0.06 22 1 0.06 -0.13 -0.05 -0.03 -0.21 -0.10 -0.08 0.37 0.18 23 1 0.06 0.13 -0.05 -0.03 0.21 -0.10 -0.08 -0.37 0.18 34 35 36 A A A Frequencies -- 1207.5645 1236.7335 1257.5666 Red. masses -- 1.2664 1.1218 1.2102 Frc consts -- 1.0880 1.0110 1.1276 IR Inten -- 3.1512 0.8583 0.1060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 2 6 -0.07 -0.02 -0.03 0.01 0.00 0.00 0.06 0.00 0.00 3 6 0.05 0.03 -0.01 -0.02 0.00 0.01 -0.06 0.01 0.04 4 6 0.05 -0.03 -0.01 0.02 0.00 -0.01 0.06 0.01 -0.04 5 6 -0.07 0.02 -0.03 -0.01 0.00 0.00 -0.06 0.00 0.00 6 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 -0.05 -0.25 0.15 0.00 -0.01 0.00 0.00 0.03 -0.01 8 1 0.19 -0.04 0.30 -0.09 0.00 -0.03 -0.39 0.00 0.12 9 1 0.08 0.05 0.05 0.00 0.06 0.00 0.09 0.38 0.03 10 1 0.08 -0.05 0.05 0.00 0.06 0.00 -0.09 0.38 -0.03 11 1 0.19 0.04 0.30 0.09 0.00 0.03 0.39 0.00 -0.12 12 1 -0.05 0.25 0.15 0.00 -0.01 0.00 0.00 0.03 0.01 13 1 -0.27 0.39 -0.17 0.00 -0.04 0.01 0.08 -0.33 0.10 14 1 -0.27 -0.39 -0.17 0.00 -0.04 -0.01 -0.08 -0.33 -0.10 15 6 0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 16 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 17 6 -0.01 0.00 -0.02 0.00 0.05 0.00 0.00 -0.01 0.00 18 1 -0.06 0.00 0.02 0.00 -0.69 0.00 0.00 0.11 0.00 19 1 0.04 0.00 0.01 0.00 0.69 0.00 0.00 -0.11 0.00 20 8 0.01 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.01 21 8 0.01 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 -0.01 22 1 0.03 0.03 0.02 -0.06 0.06 0.02 -0.10 -0.15 -0.04 23 1 0.03 -0.03 0.02 0.06 0.06 -0.02 0.10 -0.15 0.04 37 38 39 A A A Frequencies -- 1272.2040 1277.8162 1328.2806 Red. masses -- 1.8137 1.3685 1.3071 Frc consts -- 1.7296 1.3165 1.3588 IR Inten -- 2.3290 0.2280 0.1217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.03 0.00 0.01 0.00 2 6 0.04 -0.05 -0.10 0.09 0.01 0.03 -0.01 -0.01 -0.04 3 6 -0.01 0.01 0.04 -0.04 0.00 -0.06 -0.03 -0.04 -0.01 4 6 -0.01 -0.01 0.04 0.04 0.00 0.06 0.03 -0.04 0.01 5 6 0.04 0.05 -0.10 -0.09 0.01 -0.04 0.01 -0.01 0.04 6 6 -0.01 0.04 0.02 0.01 -0.01 0.03 0.00 0.01 0.00 7 1 0.03 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.06 0.05 8 1 0.12 -0.06 0.22 -0.40 0.02 -0.29 0.20 -0.02 0.15 9 1 -0.25 -0.31 -0.16 -0.10 -0.17 -0.03 0.07 0.11 0.05 10 1 -0.25 0.31 -0.16 0.10 -0.17 0.03 -0.07 0.11 -0.05 11 1 0.12 0.06 0.22 0.40 0.02 0.29 -0.20 -0.02 -0.15 12 1 0.03 0.20 0.13 0.00 -0.02 0.02 0.00 -0.06 -0.05 13 1 0.15 -0.11 0.08 -0.14 0.38 -0.09 -0.14 0.20 -0.08 14 1 0.15 0.11 0.08 0.14 0.38 0.09 0.15 0.20 0.08 15 6 -0.06 0.11 0.03 0.00 0.00 0.00 -0.01 0.07 0.05 16 6 -0.06 -0.11 0.03 0.00 0.00 0.00 0.01 0.07 -0.05 17 6 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.15 0.00 -0.05 0.00 0.07 0.00 0.00 0.12 0.00 19 1 -0.06 0.00 -0.02 0.00 -0.04 0.00 0.00 0.24 0.00 20 8 0.01 -0.02 -0.02 0.00 0.00 0.01 0.02 -0.02 0.00 21 8 0.01 0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 22 1 0.18 -0.23 -0.10 -0.16 -0.06 -0.02 -0.13 -0.49 -0.18 23 1 0.18 0.23 -0.10 0.16 -0.06 0.02 0.13 -0.49 0.18 40 41 42 A A A Frequencies -- 1334.5552 1341.2505 1352.9106 Red. masses -- 1.3048 1.2078 1.3545 Frc consts -- 1.3692 1.2802 1.4607 IR Inten -- 0.1241 9.4133 0.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.05 -0.02 2 6 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.03 -0.02 -0.09 3 6 0.06 0.07 0.03 0.01 0.06 0.01 0.04 0.03 0.02 4 6 -0.06 0.07 -0.03 0.01 -0.06 0.01 -0.04 0.03 -0.02 5 6 0.01 -0.01 -0.01 0.02 0.02 0.00 -0.03 -0.02 0.09 6 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.05 0.02 7 1 0.00 0.19 -0.12 0.00 0.00 0.00 -0.01 -0.28 0.21 8 1 -0.01 -0.01 -0.22 -0.16 -0.01 -0.11 -0.17 -0.04 0.41 9 1 -0.17 -0.29 -0.12 -0.16 -0.18 -0.12 -0.17 -0.29 -0.12 10 1 0.17 -0.29 0.12 -0.16 0.18 -0.12 0.17 -0.29 0.12 11 1 0.01 -0.01 0.22 -0.16 0.01 -0.11 0.17 -0.04 -0.41 12 1 0.00 0.19 0.12 0.00 0.00 0.00 0.01 -0.28 -0.21 13 1 0.18 -0.25 0.09 -0.13 0.14 -0.07 0.00 0.00 0.00 14 1 -0.18 -0.25 -0.09 -0.13 -0.13 -0.07 0.00 0.00 0.00 15 6 0.03 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.02 0.01 16 6 -0.03 0.04 -0.02 0.05 -0.03 -0.01 0.01 -0.02 -0.01 17 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.00 -0.05 0.00 0.02 0.00 0.03 0.00 19 1 0.00 0.19 0.00 -0.04 0.00 -0.01 0.00 0.02 0.00 20 8 0.02 -0.01 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 21 8 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.00 0.00 22 1 -0.24 -0.24 -0.10 -0.55 -0.17 -0.10 -0.17 0.07 0.04 23 1 0.24 -0.24 0.10 -0.55 0.17 -0.10 0.17 0.07 -0.04 43 44 45 A A A Frequencies -- 1355.3117 1367.4605 1403.3421 Red. masses -- 1.5808 1.4061 1.5351 Frc consts -- 1.7108 1.5492 1.7812 IR Inten -- 0.0430 3.3161 3.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.00 0.01 0.00 0.00 0.01 -0.03 2 6 0.05 -0.01 -0.05 -0.07 0.00 0.01 0.00 -0.05 0.11 3 6 0.01 0.01 0.01 -0.01 -0.06 -0.01 0.02 0.05 -0.01 4 6 -0.01 0.01 -0.01 -0.01 0.06 -0.01 0.02 -0.05 -0.01 5 6 -0.05 -0.01 0.05 -0.07 0.00 0.01 0.00 0.05 0.11 6 6 0.01 -0.02 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.03 7 1 0.00 0.25 -0.11 -0.01 0.02 -0.01 0.00 0.03 -0.05 8 1 -0.11 -0.01 0.12 0.44 0.01 -0.05 0.06 -0.03 -0.43 9 1 -0.10 -0.17 -0.06 0.18 0.20 0.12 -0.03 -0.07 0.01 10 1 0.10 -0.17 0.06 0.18 -0.20 0.12 -0.03 0.07 0.01 11 1 0.11 -0.01 -0.12 0.44 -0.01 -0.05 0.06 0.03 -0.43 12 1 0.00 0.25 0.11 -0.01 -0.02 -0.01 0.00 -0.03 -0.05 13 1 -0.05 0.03 -0.01 0.10 -0.13 0.07 -0.16 0.21 -0.11 14 1 0.05 0.03 0.01 0.10 0.13 0.07 -0.16 -0.21 -0.11 15 6 -0.10 0.03 0.05 0.03 0.08 -0.01 -0.04 0.07 -0.01 16 6 0.10 0.03 -0.05 0.03 -0.08 -0.01 -0.04 -0.07 -0.01 17 6 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 0.01 18 1 0.00 -0.25 0.00 0.00 0.00 0.00 0.06 0.00 -0.03 19 1 0.00 -0.16 0.00 -0.03 0.00 -0.01 0.03 0.00 0.02 20 8 -0.02 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 21 8 0.02 0.00 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 22 1 0.51 -0.15 -0.01 -0.23 -0.28 -0.17 0.37 -0.20 -0.10 23 1 -0.51 -0.15 0.01 -0.23 0.28 -0.17 0.37 0.20 -0.10 46 47 48 A A A Frequencies -- 1420.3325 1438.2378 1501.6996 Red. masses -- 1.6540 1.3048 1.0792 Frc consts -- 1.9659 1.5902 1.4339 IR Inten -- 0.2193 9.3282 0.4872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.11 0.00 0.01 -0.01 0.00 -0.01 0.01 2 6 0.00 0.04 -0.08 0.01 0.00 0.02 -0.01 0.01 -0.01 3 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.03 0.04 -0.02 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.03 0.04 0.02 5 6 0.00 0.04 0.08 -0.01 0.00 -0.02 0.01 0.01 0.01 6 6 0.00 -0.05 -0.11 0.00 0.01 0.01 0.00 -0.01 -0.01 7 1 0.01 0.41 -0.19 0.00 -0.04 0.02 0.00 0.03 -0.01 8 1 -0.02 0.04 0.22 -0.05 0.00 -0.01 0.01 0.01 0.01 9 1 0.02 0.08 -0.04 0.01 -0.01 0.03 0.09 -0.23 0.42 10 1 -0.02 0.08 0.04 -0.01 -0.01 -0.03 -0.09 -0.23 -0.42 11 1 0.02 0.04 -0.22 0.05 0.00 0.01 -0.01 0.01 -0.01 12 1 -0.01 0.41 0.19 0.00 -0.04 -0.02 0.00 0.03 0.01 13 1 -0.07 0.19 -0.08 -0.01 -0.03 0.02 -0.44 -0.23 0.09 14 1 0.07 0.19 0.08 0.01 -0.03 -0.02 0.44 -0.23 -0.09 15 6 0.04 -0.04 -0.02 -0.06 -0.02 -0.02 0.01 0.00 0.00 16 6 -0.04 -0.04 0.02 0.06 -0.02 0.02 -0.01 0.00 0.00 17 6 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 18 1 0.00 0.18 0.00 0.00 0.57 0.00 0.00 -0.01 0.00 19 1 0.00 0.16 0.00 0.00 0.70 0.00 0.00 -0.01 0.00 20 8 0.01 0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 22 1 -0.28 0.22 0.08 0.25 0.09 0.03 -0.04 0.02 0.00 23 1 0.28 0.22 -0.08 -0.25 0.09 -0.03 0.04 0.02 0.00 49 50 51 A A A Frequencies -- 1521.2641 1554.9245 1696.7729 Red. masses -- 1.0948 1.1044 5.8523 Frc consts -- 1.4928 1.5733 9.9272 IR Inten -- 3.8553 6.5186 0.6500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 -0.04 0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.00 4 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 -0.06 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.12 0.42 8 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.07 0.27 9 1 0.08 -0.24 0.42 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 1 0.08 0.24 0.42 0.00 -0.01 -0.01 -0.02 0.00 -0.05 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.07 0.27 12 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.12 0.42 13 1 0.43 0.24 -0.10 -0.01 0.00 0.00 -0.07 0.00 0.00 14 1 0.43 -0.24 -0.10 -0.01 0.00 0.00 -0.07 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 17 6 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 -0.52 0.00 0.45 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 -0.60 0.00 -0.39 -0.01 0.00 -0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.01 0.00 0.04 0.00 0.00 0.05 -0.02 -0.01 23 1 -0.03 -0.01 0.00 0.04 0.00 0.00 0.05 0.02 -0.01 52 53 54 A A A Frequencies -- 2940.6513 2995.7216 3014.8213 Red. masses -- 1.0714 1.0849 1.0857 Frc consts -- 5.4587 5.7363 5.8140 IR Inten -- 143.2206 17.0812 85.8067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 0.03 0.00 0.00 -0.04 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.04 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 0.00 0.00 0.01 0.03 -0.01 0.02 0.06 14 1 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.06 15 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 -0.02 0.05 16 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.05 17 6 0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.08 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.50 0.00 0.85 0.00 0.01 0.00 0.04 0.00 -0.06 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 0.01 0.02 -0.04 -0.01 -0.26 0.65 0.01 0.26 -0.65 23 1 0.01 -0.02 -0.04 0.01 -0.26 -0.65 0.01 -0.26 -0.65 55 56 57 A A A Frequencies -- 3041.1745 3054.9151 3092.3216 Red. masses -- 1.0669 1.0656 1.0913 Frc consts -- 5.8136 5.8594 6.1482 IR Inten -- 24.0965 62.3003 34.9542 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 -0.01 0.00 0.00 -0.05 0.00 3 6 0.02 -0.03 0.04 -0.02 0.03 -0.04 -0.02 0.00 0.02 4 6 -0.02 -0.03 -0.04 -0.02 -0.03 -0.04 0.02 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 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 -0.02 -0.03 8 1 0.00 -0.05 0.00 0.00 0.10 0.00 0.00 0.60 0.02 9 1 -0.21 0.08 0.12 0.25 -0.10 -0.14 0.27 -0.12 -0.14 10 1 0.21 0.08 -0.12 0.25 0.10 -0.14 -0.27 -0.12 0.14 11 1 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.60 -0.02 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 13 1 -0.03 0.22 0.62 -0.03 0.22 0.59 0.00 0.06 0.16 14 1 0.03 0.22 -0.62 -0.03 -0.22 0.59 0.00 0.06 -0.16 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 0.01 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 -0.03 0.00 -0.02 0.05 0.00 0.01 -0.03 23 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.01 0.03 58 59 60 A A A Frequencies -- 3095.6003 3096.3926 3103.2641 Red. masses -- 1.0882 1.0943 1.0944 Frc consts -- 6.1442 6.1818 6.2095 IR Inten -- 5.6135 32.1184 46.3517 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 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.04 0.01 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.04 0.01 -0.03 0.00 0.00 0.00 5 6 0.00 0.06 0.00 0.00 0.03 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 -0.02 -0.03 0.00 0.02 0.02 0.00 0.00 0.00 8 1 0.01 0.69 0.02 0.00 -0.36 -0.01 0.00 0.01 0.00 9 1 0.02 -0.01 -0.01 0.48 -0.20 -0.24 0.01 0.00 0.00 10 1 0.02 0.01 -0.01 -0.48 -0.20 0.24 0.01 0.00 0.00 11 1 0.01 -0.69 0.02 0.00 -0.37 0.01 0.00 -0.01 0.00 12 1 0.00 0.02 -0.03 0.00 0.02 -0.02 0.00 0.00 0.00 13 1 0.00 -0.04 -0.11 0.00 0.07 0.17 0.00 0.00 -0.01 14 1 0.00 0.04 -0.11 0.00 0.07 -0.17 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 -0.05 0.00 -0.08 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.60 0.00 0.79 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.07 0.00 0.10 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 0.02 -0.05 0.00 0.00 0.01 0.00 0.01 -0.01 23 1 0.00 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.01 61 62 63 A A A Frequencies -- 3113.3341 3188.3632 3210.6466 Red. masses -- 1.1005 1.0859 1.1025 Frc consts -- 6.2849 6.5041 6.6961 IR Inten -- 43.0739 6.3215 25.6858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.05 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 7 1 0.00 0.00 0.00 0.00 0.39 0.58 0.00 0.40 0.58 8 1 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.04 0.00 9 1 0.53 -0.23 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.53 0.23 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.07 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 12 1 0.00 0.00 0.00 0.00 0.39 -0.58 0.00 -0.40 0.58 13 1 0.00 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.10 -0.26 0.00 0.00 0.00 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 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 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 -- 869.812451584.507131746.62213 X 0.99996 -0.00001 0.00893 Y 0.00001 1.00000 0.00001 Z -0.00893 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09958 0.05466 0.04959 Rotational constants (GHZ): 2.07486 1.13899 1.03328 Zero-point vibrational energy 523363.3 (Joules/Mol) 125.08684 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.85 235.04 324.86 396.41 474.94 (Kelvin) 504.34 589.90 696.09 823.73 924.53 935.24 1047.50 1069.60 1130.75 1133.85 1191.22 1240.11 1240.89 1344.25 1374.68 1394.66 1437.19 1454.02 1461.02 1478.20 1513.20 1524.97 1567.24 1604.02 1611.89 1652.53 1692.92 1722.97 1737.41 1779.38 1809.36 1830.42 1838.49 1911.10 1920.12 1929.76 1946.53 1949.99 1967.47 2019.09 2043.54 2069.30 2160.61 2188.76 2237.19 2441.27 4230.94 4310.17 4337.65 4375.57 4395.34 4449.16 4453.87 4455.01 4464.90 4479.39 4587.34 4619.40 Zero-point correction= 0.199339 (Hartree/Particle) Thermal correction to Energy= 0.207385 Thermal correction to Enthalpy= 0.208329 Thermal correction to Gibbs Free Energy= 0.166616 Sum of electronic and zero-point Energies= -500.404719 Sum of electronic and thermal Energies= -500.396672 Sum of electronic and thermal Enthalpies= -500.395728 Sum of electronic and thermal Free Energies= -500.437441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.136 33.830 87.792 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.266 Vibrational 128.358 27.868 17.558 Vibration 1 0.607 1.940 3.238 Vibration 2 0.623 1.887 2.511 Vibration 3 0.650 1.802 1.912 Vibration 4 0.677 1.719 1.561 Vibration 5 0.713 1.615 1.260 Vibration 6 0.727 1.574 1.164 Vibration 7 0.774 1.449 0.927 Vibration 8 0.840 1.286 0.700 Vibration 9 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.230182D-76 -76.637928 -176.465351 Total V=0 0.112525D+16 15.051250 34.656785 Vib (Bot) 0.562194D-90 -90.250114 -207.808566 Vib (Bot) 1 0.183132D+01 0.262764 0.605036 Vib (Bot) 2 0.123625D+01 0.092106 0.212083 Vib (Bot) 3 0.873905D+00 -0.058536 -0.134783 Vib (Bot) 4 0.699452D+00 -0.155242 -0.357458 Vib (Bot) 5 0.566001D+00 -0.247183 -0.569160 Vib (Bot) 6 0.526154D+00 -0.278887 -0.642161 Vib (Bot) 7 0.431519D+00 -0.365000 -0.840444 Vib (Bot) 8 0.344556D+00 -0.462741 -1.065500 Vib (Bot) 9 0.268153D+00 -0.571618 -1.316199 Vib (V=0) 0.274831D+02 1.439065 3.313570 Vib (V=0) 1 0.239835D+01 0.379912 0.874780 Vib (V=0) 2 0.183353D+01 0.263289 0.606246 Vib (V=0) 3 0.150683D+01 0.178065 0.410009 Vib (V=0) 4 0.135979D+01 0.133471 0.307328 Vib (V=0) 5 0.125522D+01 0.098720 0.227311 Vib (V=0) 6 0.122584D+01 0.088432 0.203623 Vib (V=0) 7 0.116046D+01 0.064631 0.148817 Vib (V=0) 8 0.110722D+01 0.044235 0.101854 Vib (V=0) 9 0.106737D+01 0.028314 0.065195 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.555400D+06 5.744606 13.227444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002774 0.000000744 -0.000002672 2 6 -0.000007478 -0.000000089 -0.000001270 3 6 0.000005277 -0.000006074 0.000004522 4 6 0.000001304 0.000006003 0.000002610 5 6 0.000002665 0.000001166 -0.000005989 6 6 0.000000841 -0.000000397 0.000005821 7 1 0.000001064 0.000002186 -0.000000440 8 1 0.000000110 -0.000000946 0.000000548 9 1 -0.000001299 0.000001371 -0.000000343 10 1 0.000000111 -0.000000786 0.000000931 11 1 0.000001854 0.000000392 0.000001167 12 1 -0.000000572 -0.000002142 -0.000001065 13 1 -0.000001277 -0.000001231 -0.000000176 14 1 -0.000000456 0.000001491 0.000000082 15 6 0.000014259 0.000012916 0.000003407 16 6 0.000006711 -0.000011478 0.000009428 17 6 0.000004159 0.000003988 -0.000001964 18 1 0.000000176 0.000000277 -0.000001922 19 1 -0.000001419 -0.000001005 -0.000001746 20 8 -0.000014871 -0.000008068 -0.000001006 21 8 -0.000010791 0.000003540 -0.000007495 22 1 0.000001930 -0.000002008 -0.000001051 23 1 -0.000005075 0.000000150 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014871 RMS 0.000004684 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013913 RMS 0.000001913 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00209 0.00457 0.00676 0.01031 0.01351 Eigenvalues --- 0.01919 0.02185 0.02639 0.02712 0.03320 Eigenvalues --- 0.03962 0.04032 0.04120 0.04161 0.04277 Eigenvalues --- 0.04546 0.04836 0.05479 0.06100 0.06207 Eigenvalues --- 0.06704 0.06732 0.07770 0.07967 0.08238 Eigenvalues --- 0.08552 0.08833 0.09548 0.10059 0.10418 Eigenvalues --- 0.10801 0.11020 0.11211 0.11399 0.12470 Eigenvalues --- 0.16715 0.17097 0.20068 0.20455 0.22154 Eigenvalues --- 0.23497 0.24067 0.24749 0.24878 0.25851 Eigenvalues --- 0.25971 0.29145 0.30376 0.30647 0.31993 Eigenvalues --- 0.32661 0.32887 0.33004 0.33216 0.33866 Eigenvalues --- 0.33927 0.34006 0.34232 0.34922 0.36043 Eigenvalues --- 0.36137 0.38961 0.53686 Angle between quadratic step and forces= 73.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014243 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00000 0.00000 0.00000 0.00000 2.85557 R2 2.52660 0.00000 0.00000 0.00000 0.00000 2.52660 R3 2.05109 0.00000 0.00000 0.00000 0.00000 2.05110 R4 2.94158 0.00000 0.00000 -0.00002 -0.00002 2.94156 R5 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R6 2.91840 0.00000 0.00000 0.00000 0.00000 2.91841 R7 2.94022 0.00000 0.00000 -0.00002 -0.00002 2.94020 R8 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R9 2.07234 0.00000 0.00000 0.00001 0.00001 2.07235 R10 2.94157 0.00000 0.00000 -0.00001 -0.00001 2.94156 R11 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R12 2.07234 0.00000 0.00000 0.00000 0.00000 2.07235 R13 2.85555 0.00000 0.00000 0.00001 0.00001 2.85557 R14 2.06629 0.00000 0.00000 0.00000 0.00000 2.06629 R15 2.91843 -0.00001 0.00000 -0.00002 -0.00002 2.91841 R16 2.05109 0.00000 0.00000 0.00000 0.00000 2.05110 R17 2.94669 0.00000 0.00000 0.00005 0.00005 2.94674 R18 2.69505 -0.00001 0.00000 -0.00005 -0.00005 2.69500 R19 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R20 2.69505 -0.00001 0.00000 -0.00004 -0.00004 2.69500 R21 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R22 2.06680 0.00000 0.00000 -0.00001 -0.00001 2.06679 R23 2.09017 0.00000 0.00000 0.00000 0.00000 2.09017 R24 2.66501 0.00000 0.00000 -0.00002 -0.00002 2.66499 R25 2.66497 0.00000 0.00000 0.00002 0.00002 2.66499 A1 1.99958 0.00000 0.00000 0.00001 0.00001 1.99959 A2 2.11914 0.00000 0.00000 -0.00003 -0.00003 2.11911 A3 2.16434 0.00000 0.00000 0.00002 0.00002 2.16436 A4 1.89122 0.00000 0.00000 0.00003 0.00003 1.89125 A5 1.96589 0.00000 0.00000 -0.00001 -0.00001 1.96588 A6 1.89339 0.00000 0.00000 -0.00004 -0.00004 1.89334 A7 1.93742 0.00000 0.00000 0.00000 0.00000 1.93742 A8 1.85087 0.00000 0.00000 0.00001 0.00001 1.85088 A9 1.92089 0.00000 0.00000 0.00001 0.00001 1.92090 A10 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A11 1.90453 0.00000 0.00000 0.00002 0.00002 1.90454 A12 1.91308 0.00000 0.00000 -0.00003 -0.00003 1.91305 A13 1.93640 0.00000 0.00000 0.00001 0.00001 1.93641 A14 1.93365 0.00000 0.00000 0.00001 0.00001 1.93366 A15 1.86492 0.00000 0.00000 -0.00003 -0.00003 1.86489 A16 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91062 A17 1.93641 0.00000 0.00000 0.00000 0.00000 1.93641 A18 1.93365 0.00000 0.00000 0.00001 0.00001 1.93366 A19 1.90456 0.00000 0.00000 -0.00001 -0.00001 1.90454 A20 1.91304 0.00000 0.00000 0.00001 0.00001 1.91305 A21 1.86490 0.00000 0.00000 -0.00001 -0.00001 1.86489 A22 1.89128 0.00000 0.00000 -0.00003 -0.00003 1.89125 A23 1.93740 0.00000 0.00000 0.00002 0.00002 1.93742 A24 1.85088 0.00000 0.00000 -0.00001 -0.00001 1.85088 A25 1.96589 0.00000 0.00000 -0.00001 -0.00001 1.96588 A26 1.89330 0.00000 0.00000 0.00005 0.00005 1.89334 A27 1.92091 0.00000 0.00000 -0.00001 -0.00001 1.92090 A28 1.99960 0.00000 0.00000 -0.00001 -0.00001 1.99959 A29 2.16433 0.00000 0.00000 0.00003 0.00003 2.16436 A30 2.11913 0.00000 0.00000 -0.00002 -0.00002 2.11911 A31 1.91225 0.00000 0.00000 -0.00002 -0.00002 1.91223 A32 1.94507 0.00000 0.00000 -0.00001 -0.00001 1.94506 A33 1.92001 0.00000 0.00000 0.00005 0.00005 1.92006 A34 1.82244 0.00000 0.00000 -0.00003 -0.00003 1.82241 A35 1.94297 0.00000 0.00000 -0.00002 -0.00002 1.94295 A36 1.91946 0.00000 0.00000 0.00002 0.00002 1.91949 A37 1.91223 0.00000 0.00000 0.00000 0.00000 1.91223 A38 1.94502 0.00000 0.00000 0.00004 0.00004 1.94506 A39 1.92011 0.00000 0.00000 -0.00005 -0.00005 1.92006 A40 1.82241 0.00000 0.00000 0.00000 0.00000 1.82241 A41 1.94297 0.00000 0.00000 -0.00002 -0.00002 1.94295 A42 1.91946 0.00000 0.00000 0.00003 0.00003 1.91949 A43 1.92193 0.00000 0.00000 0.00002 0.00002 1.92195 A44 1.90645 0.00000 0.00000 0.00001 0.00001 1.90645 A45 1.90644 0.00000 0.00000 0.00001 0.00001 1.90645 A46 1.92897 0.00000 0.00000 0.00002 0.00002 1.92899 A47 1.92901 0.00000 0.00000 -0.00002 -0.00002 1.92899 A48 1.87015 0.00000 0.00000 -0.00003 -0.00003 1.87012 A49 1.85343 0.00000 0.00000 -0.00004 -0.00004 1.85339 A50 1.85339 0.00000 0.00000 0.00000 0.00000 1.85339 D1 1.00288 0.00000 0.00000 -0.00001 -0.00001 1.00287 D2 -3.13001 0.00000 0.00000 0.00001 0.00001 -3.13001 D3 -0.99917 0.00000 0.00000 -0.00002 -0.00002 -0.99919 D4 -2.15485 0.00000 0.00000 -0.00004 -0.00004 -2.15489 D5 -0.00456 0.00000 0.00000 -0.00002 -0.00002 -0.00458 D6 2.12627 0.00000 0.00000 -0.00004 -0.00004 2.12623 D7 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D8 3.12492 0.00000 0.00000 0.00003 0.00003 3.12495 D9 -3.12493 0.00000 0.00000 -0.00002 -0.00002 -3.12495 D10 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -0.94978 0.00000 0.00000 0.00015 0.00015 -0.94963 D12 1.17244 0.00000 0.00000 0.00018 0.00018 1.17263 D13 -3.07401 0.00000 0.00000 0.00014 0.00014 -3.07387 D14 -3.11717 0.00000 0.00000 0.00014 0.00014 -3.11703 D15 -0.99495 0.00000 0.00000 0.00017 0.00017 -0.99478 D16 1.04178 0.00000 0.00000 0.00013 0.00013 1.04191 D17 1.07998 0.00000 0.00000 0.00012 0.00012 1.08010 D18 -3.08098 0.00000 0.00000 0.00015 0.00015 -3.08083 D19 -1.04425 0.00000 0.00000 0.00012 0.00012 -1.04414 D20 0.94697 0.00000 0.00000 0.00018 0.00018 0.94715 D21 -1.06112 0.00000 0.00000 0.00023 0.00023 -1.06089 D22 3.08835 0.00000 0.00000 0.00017 0.00017 3.08852 D23 -1.08133 0.00000 0.00000 0.00015 0.00015 -1.08117 D24 -3.08942 0.00000 0.00000 0.00020 0.00020 -3.08921 D25 1.06005 0.00000 0.00000 0.00015 0.00015 1.06020 D26 3.10503 0.00000 0.00000 0.00014 0.00014 3.10517 D27 1.09694 0.00000 0.00000 0.00019 0.00019 1.09713 D28 -1.03678 0.00000 0.00000 0.00013 0.00013 -1.03664 D29 0.00020 0.00000 0.00000 -0.00019 -0.00019 0.00000 D30 2.10316 0.00000 0.00000 -0.00021 -0.00021 2.10295 D31 -2.11158 0.00000 0.00000 -0.00021 -0.00021 -2.11179 D32 -2.10272 0.00000 0.00000 -0.00023 -0.00023 -2.10295 D33 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D34 2.06870 0.00000 0.00000 -0.00025 -0.00025 2.06845 D35 2.11200 0.00000 0.00000 -0.00021 -0.00021 2.11179 D36 -2.06821 0.00000 0.00000 -0.00023 -0.00023 -2.06844 D37 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D38 0.94949 0.00000 0.00000 0.00014 0.00014 0.94963 D39 3.11692 0.00000 0.00000 0.00012 0.00012 3.11703 D40 -1.08021 0.00000 0.00000 0.00011 0.00011 -1.08010 D41 -1.17278 0.00000 0.00000 0.00015 0.00015 -1.17263 D42 0.99465 0.00000 0.00000 0.00013 0.00013 0.99478 D43 3.08071 0.00000 0.00000 0.00011 0.00011 3.08083 D44 3.07371 0.00000 0.00000 0.00016 0.00016 3.07387 D45 -1.04205 0.00000 0.00000 0.00013 0.00013 -1.04192 D46 1.04401 0.00000 0.00000 0.00012 0.00012 1.04414 D47 -1.00287 0.00000 0.00000 0.00000 0.00000 -1.00287 D48 2.15496 0.00000 0.00000 -0.00007 -0.00007 2.15489 D49 3.13000 0.00000 0.00000 0.00001 0.00001 3.13000 D50 0.00464 0.00000 0.00000 -0.00006 -0.00006 0.00458 D51 0.99919 0.00000 0.00000 0.00000 0.00000 0.99919 D52 -2.12616 0.00000 0.00000 -0.00007 -0.00007 -2.12623 D53 1.08103 0.00000 0.00000 0.00015 0.00015 1.08117 D54 3.08904 0.00000 0.00000 0.00017 0.00017 3.08921 D55 -1.06040 0.00000 0.00000 0.00020 0.00020 -1.06019 D56 -0.94731 0.00000 0.00000 0.00016 0.00016 -0.94715 D57 1.06071 0.00000 0.00000 0.00018 0.00018 1.06089 D58 -3.08873 0.00000 0.00000 0.00022 0.00022 -3.08852 D59 -3.10533 0.00000 0.00000 0.00016 0.00016 -3.10517 D60 -1.09731 0.00000 0.00000 0.00018 0.00018 -1.09713 D61 1.03644 0.00000 0.00000 0.00021 0.00021 1.03665 D62 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D63 -2.08484 0.00000 0.00000 -0.00028 -0.00028 -2.08512 D64 2.12801 0.00000 0.00000 -0.00031 -0.00031 2.12771 D65 2.08539 0.00000 0.00000 -0.00028 -0.00028 2.08512 D66 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D67 -2.07001 0.00000 0.00000 -0.00035 -0.00035 -2.07036 D68 -2.12743 0.00000 0.00000 -0.00027 -0.00027 -2.12771 D69 2.07068 0.00000 0.00000 -0.00032 -0.00032 2.07036 D70 0.00034 0.00000 0.00000 -0.00035 -0.00035 0.00000 D71 2.41141 0.00000 0.00000 0.00030 0.00030 2.41171 D72 0.34855 0.00000 0.00000 0.00035 0.00035 0.34890 D73 -1.73774 0.00000 0.00000 0.00038 0.00038 -1.73736 D74 -2.41187 0.00000 0.00000 0.00015 0.00015 -2.41171 D75 -0.34907 0.00000 0.00000 0.00018 0.00018 -0.34890 D76 1.73720 0.00000 0.00000 0.00017 0.00017 1.73736 D77 -2.65446 0.00000 0.00000 -0.00026 -0.00026 -2.65472 D78 1.51159 0.00000 0.00000 -0.00029 -0.00029 1.51130 D79 -0.59126 0.00000 0.00000 -0.00026 -0.00026 -0.59152 D80 2.65468 0.00000 0.00000 0.00003 0.00003 2.65471 D81 -1.51135 0.00000 0.00000 0.00005 0.00005 -1.51130 D82 0.59148 0.00000 0.00000 0.00004 0.00004 0.59152 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000672 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.956187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5566 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5444 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5559 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0931 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0966 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5566 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0931 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0966 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0934 -DE/DX = 0.0 ! ! R15 R(5,16) 1.5444 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0854 -DE/DX = 0.0 ! ! R17 R(15,16) 1.5593 -DE/DX = 0.0 ! ! R18 R(15,20) 1.4262 -DE/DX = 0.0 ! ! R19 R(15,22) 1.1002 -DE/DX = 0.0 ! ! R20 R(16,21) 1.4262 -DE/DX = 0.0 ! ! R21 R(16,23) 1.1002 -DE/DX = 0.0 ! ! R22 R(17,18) 1.0937 -DE/DX = 0.0 ! ! R23 R(17,19) 1.1061 -DE/DX = 0.0 ! ! R24 R(17,20) 1.4103 -DE/DX = 0.0 ! ! R25 R(17,21) 1.4102 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.5676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4176 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.0078 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3588 -DE/DX = 0.0 ! ! A5 A(1,2,8) 112.6371 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.483 -DE/DX = 0.0 ! ! A7 A(3,2,8) 111.0057 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.0469 -DE/DX = 0.0 ! ! A9 A(8,2,15) 110.0589 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.4692 -DE/DX = 0.0 ! ! A11 A(2,3,9) 109.1214 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.6113 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.9476 -DE/DX = 0.0 ! ! A14 A(4,3,14) 110.7901 -DE/DX = 0.0 ! ! A15 A(9,3,14) 106.852 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.4707 -DE/DX = 0.0 ! ! A17 A(3,4,10) 110.948 -DE/DX = 0.0 ! ! A18 A(3,4,13) 110.7899 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.1231 -DE/DX = 0.0 ! ! A20 A(5,4,13) 109.609 -DE/DX = 0.0 ! ! A21 A(10,4,13) 106.8509 -DE/DX = 0.0 ! ! A22 A(4,5,6) 108.3625 -DE/DX = 0.0 ! ! A23 A(4,5,11) 111.0048 -DE/DX = 0.0 ! ! A24 A(4,5,16) 106.0478 -DE/DX = 0.0 ! ! A25 A(6,5,11) 112.6372 -DE/DX = 0.0 ! ! A26 A(6,5,16) 108.4779 -DE/DX = 0.0 ! ! A27 A(11,5,16) 110.0602 -DE/DX = 0.0 ! ! A28 A(1,6,5) 114.5686 -DE/DX = 0.0 ! ! A29 A(1,6,12) 124.0073 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.4171 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.564 -DE/DX = 0.0 ! ! A32 A(2,15,20) 111.4444 -DE/DX = 0.0 ! ! A33 A(2,15,22) 110.0082 -DE/DX = 0.0 ! ! A34 A(16,15,20) 104.4179 -DE/DX = 0.0 ! ! A35 A(16,15,22) 111.3242 -DE/DX = 0.0 ! ! A36 A(20,15,22) 109.9772 -DE/DX = 0.0 ! ! A37 A(5,16,15) 109.5626 -DE/DX = 0.0 ! ! A38 A(5,16,21) 111.4415 -DE/DX = 0.0 ! ! A39 A(5,16,23) 110.014 -DE/DX = 0.0 ! ! A40 A(15,16,21) 104.4165 -DE/DX = 0.0 ! ! A41 A(15,16,23) 111.3241 -DE/DX = 0.0 ! ! A42 A(21,16,23) 109.9767 -DE/DX = 0.0 ! ! A43 A(18,17,19) 110.1185 -DE/DX = 0.0 ! ! A44 A(18,17,20) 109.2314 -DE/DX = 0.0 ! ! A45 A(18,17,21) 109.2309 -DE/DX = 0.0 ! ! A46 A(19,17,20) 110.5221 -DE/DX = 0.0 ! ! A47 A(19,17,21) 110.524 -DE/DX = 0.0 ! ! A48 A(20,17,21) 107.1516 -DE/DX = 0.0 ! ! A49 A(15,20,17) 106.1939 -DE/DX = 0.0 ! ! A50 A(16,21,17) 106.1914 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.4609 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.3365 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -57.2485 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -123.464 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.2614 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 121.8266 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0026 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 179.0448 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.0452 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.0029 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.4183 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 67.1761 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -176.128 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -178.6007 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -57.0063 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 59.6897 -DE/DX = 0.0 ! ! D17 D(15,2,3,4) 61.8784 -DE/DX = 0.0 ! ! D18 D(15,2,3,9) -176.5272 -DE/DX = 0.0 ! ! D19 D(15,2,3,14) -59.8312 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 54.2575 -DE/DX = 0.0 ! ! D21 D(1,2,15,20) -60.7977 -DE/DX = 0.0 ! ! D22 D(1,2,15,22) 176.9492 -DE/DX = 0.0 ! ! D23 D(3,2,15,16) -61.9554 -DE/DX = 0.0 ! ! D24 D(3,2,15,20) -177.0105 -DE/DX = 0.0 ! ! D25 D(3,2,15,22) 60.7363 -DE/DX = 0.0 ! ! D26 D(8,2,15,16) 177.9053 -DE/DX = 0.0 ! ! D27 D(8,2,15,20) 62.8501 -DE/DX = 0.0 ! ! D28 D(8,2,15,22) -59.4031 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 0.0112 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) 120.5024 -DE/DX = 0.0 ! ! D31 D(2,3,4,13) -120.9845 -DE/DX = 0.0 ! ! D32 D(9,3,4,5) -120.4767 -DE/DX = 0.0 ! ! D33 D(9,3,4,10) 0.0145 -DE/DX = 0.0 ! ! D34 D(9,3,4,13) 118.5276 -DE/DX = 0.0 ! ! D35 D(14,3,4,5) 121.0089 -DE/DX = 0.0 ! ! D36 D(14,3,4,10) -118.4999 -DE/DX = 0.0 ! ! D37 D(14,3,4,13) 0.0133 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 54.4018 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) 178.5862 -DE/DX = 0.0 ! ! D40 D(3,4,5,16) -61.8912 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -67.1951 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 56.9893 -DE/DX = 0.0 ! ! D43 D(10,4,5,16) 176.5119 -DE/DX = 0.0 ! ! D44 D(13,4,5,6) 176.1107 -DE/DX = 0.0 ! ! D45 D(13,4,5,11) -59.705 -DE/DX = 0.0 ! ! D46 D(13,4,5,16) 59.8176 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -57.4603 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) 123.47 -DE/DX = 0.0 ! ! D49 D(11,5,6,1) 179.3356 -DE/DX = 0.0 ! ! D50 D(11,5,6,12) 0.266 -DE/DX = 0.0 ! ! D51 D(16,5,6,1) 57.2495 -DE/DX = 0.0 ! ! D52 D(16,5,6,12) -121.8202 -DE/DX = 0.0 ! ! D53 D(4,5,16,15) 61.9382 -DE/DX = 0.0 ! ! D54 D(4,5,16,21) 176.9892 -DE/DX = 0.0 ! ! D55 D(4,5,16,23) -60.7562 -DE/DX = 0.0 ! ! D56 D(6,5,16,15) -54.2769 -DE/DX = 0.0 ! ! D57 D(6,5,16,21) 60.774 -DE/DX = 0.0 ! ! D58 D(6,5,16,23) -176.9713 -DE/DX = 0.0 ! ! D59 D(11,5,16,15) -177.9222 -DE/DX = 0.0 ! ! D60 D(11,5,16,21) -62.8713 -DE/DX = 0.0 ! ! D61 D(11,5,16,23) 59.3834 -DE/DX = 0.0 ! ! D62 D(2,15,16,5) 0.0135 -DE/DX = 0.0 ! ! D63 D(2,15,16,21) -119.4524 -DE/DX = 0.0 ! ! D64 D(2,15,16,23) 121.9262 -DE/DX = 0.0 ! ! D65 D(20,15,16,5) 119.4842 -DE/DX = 0.0 ! ! D66 D(20,15,16,21) 0.0183 -DE/DX = 0.0 ! ! D67 D(20,15,16,23) -118.6031 -DE/DX = 0.0 ! ! D68 D(22,15,16,5) -121.893 -DE/DX = 0.0 ! ! D69 D(22,15,16,21) 118.6411 -DE/DX = 0.0 ! ! D70 D(22,15,16,23) 0.0197 -DE/DX = 0.0 ! ! D71 D(2,15,20,17) 138.1637 -DE/DX = 0.0 ! ! D72 D(16,15,20,17) 19.9705 -DE/DX = 0.0 ! ! D73 D(22,15,20,17) -99.5652 -DE/DX = 0.0 ! ! D74 D(5,16,21,17) -138.1898 -DE/DX = 0.0 ! ! D75 D(15,16,21,17) -20.0005 -DE/DX = 0.0 ! ! D76 D(23,16,21,17) 99.5341 -DE/DX = 0.0 ! ! D77 D(18,17,20,15) -152.0893 -DE/DX = 0.0 ! ! D78 D(19,17,20,15) 86.6079 -DE/DX = 0.0 ! ! D79 D(21,17,20,15) -33.8767 -DE/DX = 0.0 ! ! D80 D(18,17,21,16) 152.102 -DE/DX = 0.0 ! ! D81 D(19,17,21,16) -86.5943 -DE/DX = 0.0 ! ! 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ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 45 minutes 24.6 seconds. File lengths (MBytes): RWF= 131 Int= 0 D2E= 0 Chk= 6 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 12 15:30:43 2016.