Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10023083/Gau-15264.inp" -scrdir="/home/scan-user-1/run/10023083/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15265. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Nov-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3091713.cx1b/rwf ---------------------------------------------------------------------- # opt=noeigen b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/11=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=1,11=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; 1/11=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=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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 -0.6011 -0.66993 1.47017 C -0.60104 0.67143 1.46957 C -0.72431 1.30237 0.09834 C -0.72382 -1.30237 0.09957 H -0.52345 -1.30852 2.33543 H -0.52351 1.31082 2.33419 H -0.70715 2.40853 0.14369 H -0.70693 -2.40846 0.14642 C -2.04004 -0.77374 -0.53633 H -2.90157 -1.15621 0.03902 H -2.15579 -1.16603 -1.56053 C -2.04006 0.77286 -0.5372 H -2.90215 1.15572 0.03725 H -2.15573 1.16429 -1.56184 C 2.32585 0.00005 0.33527 C 0.42781 -0.77969 -0.80202 C 0.42777 0.77917 -0.80253 H 3.38861 0.00022 0.05869 H 0.40462 -1.23384 -1.81037 H 0.40519 1.2328 -1.81107 H 2.1073 -0.00013 1.41229 O 1.72256 1.15206 -0.28312 O 1.72298 -1.15207 -0.2834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,4) 1.5145 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,6) 1.0781 estimate D2E/DX2 ! ! R6 R(3,7) 1.1072 estimate D2E/DX2 ! ! R7 R(3,12) 1.5542 estimate D2E/DX2 ! ! R8 R(3,17) 1.5532 estimate D2E/DX2 ! ! R9 R(4,8) 1.1072 estimate D2E/DX2 ! ! R10 R(4,9) 1.5544 estimate D2E/DX2 ! ! R11 R(4,16) 1.5532 estimate D2E/DX2 ! ! R12 R(9,10) 1.1043 estimate D2E/DX2 ! ! R13 R(9,11) 1.1028 estimate D2E/DX2 ! ! R14 R(9,12) 1.5466 estimate D2E/DX2 ! ! R15 R(12,13) 1.1044 estimate D2E/DX2 ! ! R16 R(12,14) 1.1029 estimate D2E/DX2 ! ! R17 R(15,18) 1.0982 estimate D2E/DX2 ! ! R18 R(15,21) 1.099 estimate D2E/DX2 ! ! R19 R(15,22) 1.44 estimate D2E/DX2 ! ! R20 R(15,23) 1.44 estimate D2E/DX2 ! ! R21 R(16,17) 1.5589 estimate D2E/DX2 ! ! R22 R(16,19) 1.1061 estimate D2E/DX2 ! ! R23 R(16,23) 1.444 estimate D2E/DX2 ! ! R24 R(17,20) 1.1061 estimate D2E/DX2 ! ! R25 R(17,22) 1.4441 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6582 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3439 estimate D2E/DX2 ! ! A3 A(4,1,5) 118.9979 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6462 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3479 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.0059 estimate D2E/DX2 ! ! A7 A(2,3,7) 112.2015 estimate D2E/DX2 ! ! A8 A(2,3,12) 107.2905 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.9315 estimate D2E/DX2 ! ! A10 A(7,3,12) 111.7305 estimate D2E/DX2 ! ! A11 A(7,3,17) 110.4127 estimate D2E/DX2 ! ! A12 A(12,3,17) 106.0217 estimate D2E/DX2 ! ! A13 A(1,4,8) 112.1884 estimate D2E/DX2 ! ! A14 A(1,4,9) 107.2669 estimate D2E/DX2 ! ! A15 A(1,4,16) 108.9489 estimate D2E/DX2 ! ! A16 A(8,4,9) 111.7135 estimate D2E/DX2 ! ! A17 A(8,4,16) 110.4529 estimate D2E/DX2 ! ! A18 A(9,4,16) 106.0174 estimate D2E/DX2 ! ! A19 A(4,9,10) 109.2485 estimate D2E/DX2 ! ! A20 A(4,9,11) 110.3537 estimate D2E/DX2 ! ! A21 A(4,9,12) 109.8967 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.1866 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2807 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.8047 estimate D2E/DX2 ! ! A25 A(3,12,9) 109.9047 estimate D2E/DX2 ! ! A26 A(3,12,13) 109.2702 estimate D2E/DX2 ! ! A27 A(3,12,14) 110.3505 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.2657 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.8189 estimate D2E/DX2 ! ! A30 A(13,12,14) 106.1601 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0587 estimate D2E/DX2 ! ! A32 A(18,15,22) 107.2881 estimate D2E/DX2 ! ! A33 A(18,15,23) 107.2822 estimate D2E/DX2 ! ! A34 A(21,15,22) 109.7355 estimate D2E/DX2 ! ! A35 A(21,15,23) 109.7346 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2708 estimate D2E/DX2 ! ! A37 A(4,16,17) 109.6757 estimate D2E/DX2 ! ! A38 A(4,16,19) 112.0526 estimate D2E/DX2 ! ! A39 A(4,16,23) 111.7024 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2218 estimate D2E/DX2 ! ! A41 A(17,16,23) 104.9528 estimate D2E/DX2 ! ! A42 A(19,16,23) 103.906 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6743 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0584 estimate D2E/DX2 ! ! A45 A(3,17,22) 111.6823 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2309 estimate D2E/DX2 ! ! A47 A(16,17,22) 104.9561 estimate D2E/DX2 ! ! A48 A(20,17,22) 103.9081 estimate D2E/DX2 ! ! A49 A(15,22,17) 108.8774 estimate D2E/DX2 ! ! A50 A(15,23,16) 108.8743 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0242 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9938 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.9921 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.0101 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.2884 estimate D2E/DX2 ! ! D6 D(2,1,4,9) -57.6743 estimate D2E/DX2 ! ! D7 D(2,1,4,16) 56.6704 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.6966 estimate D2E/DX2 ! ! D9 D(5,1,4,9) 122.3407 estimate D2E/DX2 ! ! D10 D(5,1,4,16) -123.3147 estimate D2E/DX2 ! ! D11 D(1,2,3,7) -179.2766 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 57.6401 estimate D2E/DX2 ! ! D13 D(1,2,3,17) -56.7132 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 0.74 estimate D2E/DX2 ! ! D15 D(6,2,3,12) -122.3432 estimate D2E/DX2 ! ! D16 D(6,2,3,17) 123.3034 estimate D2E/DX2 ! ! D17 D(2,3,12,9) -54.7368 estimate D2E/DX2 ! ! D18 D(2,3,12,13) 66.3834 estimate D2E/DX2 ! ! D19 D(2,3,12,14) -177.248 estimate D2E/DX2 ! ! D20 D(7,3,12,9) -178.11 estimate D2E/DX2 ! ! D21 D(7,3,12,13) -56.9898 estimate D2E/DX2 ! ! D22 D(7,3,12,14) 59.3788 estimate D2E/DX2 ! ! D23 D(17,3,12,9) 61.553 estimate D2E/DX2 ! ! D24 D(17,3,12,13) -177.3268 estimate D2E/DX2 ! ! D25 D(17,3,12,14) -60.9582 estimate D2E/DX2 ! ! D26 D(2,3,17,16) 53.7925 estimate D2E/DX2 ! ! D27 D(2,3,17,20) -178.2436 estimate D2E/DX2 ! ! D28 D(2,3,17,22) -62.1267 estimate D2E/DX2 ! ! D29 D(7,3,17,16) 177.4263 estimate D2E/DX2 ! ! D30 D(7,3,17,20) -54.6099 estimate D2E/DX2 ! ! D31 D(7,3,17,22) 61.507 estimate D2E/DX2 ! ! D32 D(12,3,17,16) -61.3837 estimate D2E/DX2 ! ! D33 D(12,3,17,20) 66.5802 estimate D2E/DX2 ! ! D34 D(12,3,17,22) -177.3029 estimate D2E/DX2 ! ! D35 D(1,4,9,10) -66.3602 estimate D2E/DX2 ! ! D36 D(1,4,9,11) 177.2499 estimate D2E/DX2 ! ! D37 D(1,4,9,12) 54.7597 estimate D2E/DX2 ! ! D38 D(8,4,9,10) 56.9698 estimate D2E/DX2 ! ! D39 D(8,4,9,11) -59.4201 estimate D2E/DX2 ! ! D40 D(8,4,9,12) 178.0897 estimate D2E/DX2 ! ! D41 D(16,4,9,10) 177.3433 estimate D2E/DX2 ! ! D42 D(16,4,9,11) 60.9534 estimate D2E/DX2 ! ! D43 D(16,4,9,12) -61.5367 estimate D2E/DX2 ! ! D44 D(1,4,16,17) -53.7476 estimate D2E/DX2 ! ! D45 D(1,4,16,19) 178.3039 estimate D2E/DX2 ! ! D46 D(1,4,16,23) 62.1804 estimate D2E/DX2 ! ! D47 D(8,4,16,17) -177.4032 estimate D2E/DX2 ! ! D48 D(8,4,16,19) 54.6482 estimate D2E/DX2 ! ! D49 D(8,4,16,23) -61.4753 estimate D2E/DX2 ! ! D50 D(9,4,16,17) 61.4073 estimate D2E/DX2 ! ! D51 D(9,4,16,19) -66.5413 estimate D2E/DX2 ! ! D52 D(9,4,16,23) 177.3352 estimate D2E/DX2 ! ! D53 D(4,9,12,3) -0.016 estimate D2E/DX2 ! ! D54 D(4,9,12,13) -120.5365 estimate D2E/DX2 ! ! D55 D(4,9,12,14) 122.2177 estimate D2E/DX2 ! ! D56 D(10,9,12,3) 120.482 estimate D2E/DX2 ! ! D57 D(10,9,12,13) -0.0385 estimate D2E/DX2 ! ! D58 D(10,9,12,14) -117.2844 estimate D2E/DX2 ! ! D59 D(11,9,12,3) -122.2389 estimate D2E/DX2 ! ! D60 D(11,9,12,13) 117.2407 estimate D2E/DX2 ! ! D61 D(11,9,12,14) -0.0052 estimate D2E/DX2 ! ! D62 D(18,15,22,17) 138.92 estimate D2E/DX2 ! ! D63 D(21,15,22,17) -94.1783 estimate D2E/DX2 ! ! D64 D(23,15,22,17) 24.4034 estimate D2E/DX2 ! ! D65 D(18,15,23,16) -138.9551 estimate D2E/DX2 ! ! D66 D(21,15,23,16) 94.1478 estimate D2E/DX2 ! ! D67 D(22,15,23,16) -24.4345 estimate D2E/DX2 ! ! D68 D(4,16,17,3) -0.022 estimate D2E/DX2 ! ! D69 D(4,16,17,20) -126.7692 estimate D2E/DX2 ! ! D70 D(4,16,17,22) 120.0861 estimate D2E/DX2 ! ! D71 D(19,16,17,3) 126.7115 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0357 estimate D2E/DX2 ! ! D73 D(19,16,17,22) -113.1804 estimate D2E/DX2 ! ! D74 D(23,16,17,3) -120.1527 estimate D2E/DX2 ! ! D75 D(23,16,17,20) 113.1001 estimate D2E/DX2 ! ! D76 D(23,16,17,22) -0.0446 estimate D2E/DX2 ! ! D77 D(4,16,23,15) -103.8638 estimate D2E/DX2 ! ! D78 D(17,16,23,15) 14.9114 estimate D2E/DX2 ! ! D79 D(19,16,23,15) 135.1494 estimate D2E/DX2 ! ! D80 D(3,17,22,15) 103.9269 estimate D2E/DX2 ! ! D81 D(16,17,22,15) -14.8381 estimate D2E/DX2 ! ! D82 D(20,17,22,15) -135.0887 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 -0.601096 -0.669927 1.470165 2 6 0 -0.601044 0.671432 1.469566 3 6 0 -0.724310 1.302370 0.098338 4 6 0 -0.723821 -1.302373 0.099568 5 1 0 -0.523453 -1.308518 2.335433 6 1 0 -0.523512 1.310815 2.334186 7 1 0 -0.707149 2.408526 0.143691 8 1 0 -0.706931 -2.408464 0.146417 9 6 0 -2.040043 -0.773735 -0.536330 10 1 0 -2.901568 -1.156205 0.039022 11 1 0 -2.155795 -1.166027 -1.560530 12 6 0 -2.040064 0.772863 -0.537199 13 1 0 -2.902147 1.155720 0.037251 14 1 0 -2.155733 1.164289 -1.561842 15 6 0 2.325854 0.000049 0.335272 16 6 0 0.427806 -0.779693 -0.802021 17 6 0 0.427765 0.779173 -0.802527 18 1 0 3.388608 0.000215 0.058686 19 1 0 0.404620 -1.233839 -1.810371 20 1 0 0.405186 1.232803 -1.811070 21 1 0 2.107303 -0.000125 1.412285 22 8 0 1.722557 1.152056 -0.283121 23 8 0 1.722980 -1.152074 -0.283397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341359 0.000000 3 C 2.405628 1.514445 0.000000 4 C 1.514459 2.405800 2.604743 0.000000 5 H 1.078200 2.162394 3.444078 2.244833 0.000000 6 H 2.162381 1.078142 2.244862 3.444182 2.619333 7 H 3.353752 2.187852 1.107218 3.711199 4.319015 8 H 2.187698 3.353758 3.711186 1.107212 2.456692 9 C 2.471309 2.860567 2.538537 1.554434 3.291362 10 H 2.752600 3.267893 3.284595 2.183486 3.309401 11 H 3.442138 3.869753 3.300602 2.196603 4.226508 12 C 2.860381 2.471472 1.554186 2.538616 3.858014 13 H 3.268190 2.753386 2.183624 3.284998 4.124596 14 H 3.869665 3.442296 2.196414 3.300769 4.895699 15 C 3.209967 3.210002 3.325008 3.324512 3.719078 16 C 2.496701 2.885204 2.544210 1.553159 3.320868 17 C 2.885061 2.496490 1.553245 2.544162 3.887166 18 H 4.284752 4.284675 4.314310 4.313986 4.711749 19 H 3.477266 3.924207 3.368977 2.219447 4.249069 20 H 3.924218 3.477098 2.219558 3.369319 4.951179 21 H 2.790593 2.790952 3.382452 3.381470 3.079768 22 O 3.434093 2.949921 2.480980 3.486465 4.237430 23 O 2.951063 3.434988 3.487011 2.481146 3.453868 6 7 8 9 10 6 H 0.000000 7 H 2.457023 0.000000 8 H 4.318913 4.816991 0.000000 9 C 3.858118 3.516507 2.217131 0.000000 10 H 4.124211 4.187331 2.529055 1.104327 0.000000 11 H 4.895703 4.216678 2.560571 1.102850 1.764891 12 C 3.291531 2.217130 3.516449 1.546598 2.189868 13 H 3.310267 2.529598 4.187398 2.189752 2.311926 14 H 4.226659 2.560345 4.216840 2.195677 2.916115 15 C 3.719227 3.877702 3.877420 4.518793 5.361961 16 C 3.887290 3.513863 2.200013 2.482117 3.454540 17 C 3.320623 2.199579 3.514123 2.927876 3.941872 18 H 4.711715 4.752096 4.752144 5.515732 6.395624 19 H 4.951166 4.280328 2.538564 2.794862 3.789084 20 H 4.248731 2.537854 4.281050 3.410323 4.479377 21 H 3.080528 3.915619 3.914388 4.647155 5.320823 22 O 3.452583 2.768457 4.331768 4.234377 5.178260 23 O 4.238430 4.331951 2.769065 3.790443 4.635776 11 12 13 14 15 11 H 0.000000 12 C 2.195426 0.000000 13 H 2.915554 1.104427 0.000000 14 H 2.330316 1.102945 1.764740 0.000000 15 C 5.003896 4.518815 5.362498 5.003910 0.000000 16 C 2.720218 2.927617 3.941927 3.321305 2.346065 17 C 3.321619 2.482059 3.454755 2.720172 2.346138 18 H 5.892570 5.515663 6.396034 5.892444 1.098156 19 H 2.573469 3.409443 4.478661 3.516844 3.133274 20 H 3.517923 2.795271 3.789549 2.573930 3.132959 21 H 5.326440 4.647435 5.321775 5.326797 1.098964 22 O 4.695412 3.790206 4.635789 4.083676 1.439964 23 O 4.083645 4.234418 5.178854 4.695144 1.439999 16 17 18 19 20 16 C 0.000000 17 C 1.558866 0.000000 18 H 3.180475 3.180417 0.000000 19 H 1.106145 2.251334 3.731012 0.000000 20 H 2.251407 1.106096 3.730425 2.466642 0.000000 21 H 2.886449 2.886788 1.863860 3.847946 3.848030 22 O 2.382707 1.444060 2.054092 3.124411 2.019063 23 O 1.443992 2.382602 2.054047 2.019012 3.123780 21 22 23 21 H 0.000000 22 O 2.085654 0.000000 23 O 2.085672 2.304130 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 0.601096 0.669927 1.470165 2 6 0 0.601044 -0.671432 1.469566 3 6 0 0.724310 -1.302370 0.098338 4 6 0 0.723821 1.302373 0.099568 5 1 0 0.523453 1.308518 2.335433 6 1 0 0.523512 -1.310815 2.334186 7 1 0 0.707149 -2.408526 0.143691 8 1 0 0.706931 2.408464 0.146417 9 6 0 2.040043 0.773735 -0.536330 10 1 0 2.901568 1.156205 0.039022 11 1 0 2.155795 1.166027 -1.560530 12 6 0 2.040064 -0.772863 -0.537199 13 1 0 2.902147 -1.155720 0.037251 14 1 0 2.155733 -1.164289 -1.561842 15 6 0 -2.325854 -0.000049 0.335272 16 6 0 -0.427806 0.779693 -0.802021 17 6 0 -0.427765 -0.779173 -0.802527 18 1 0 -3.388608 -0.000215 0.058686 19 1 0 -0.404620 1.233839 -1.810371 20 1 0 -0.405186 -1.232803 -1.811070 21 1 0 -2.107303 0.000125 1.412285 22 8 0 -1.722557 -1.152056 -0.283121 23 8 0 -1.722980 1.152074 -0.283397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268826 1.1689202 1.0615226 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3906290983 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580886401 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14337 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18921 -10.18902 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06222 -0.97499 -0.86206 -0.74933 Alpha occ. eigenvalues -- -0.74901 -0.74084 -0.63568 -0.60868 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52569 -0.49656 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46109 -0.43034 -0.42456 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38000 -0.37524 -0.34909 -0.34172 Alpha occ. eigenvalues -- -0.31702 -0.30648 -0.30437 -0.26333 -0.25405 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01465 0.07639 0.09038 0.11842 0.12087 Alpha virt. eigenvalues -- 0.13804 0.13862 0.14087 0.15929 0.16031 Alpha virt. eigenvalues -- 0.16433 0.18111 0.18348 0.19330 0.20301 Alpha virt. eigenvalues -- 0.20977 0.22026 0.22515 0.23269 0.23912 Alpha virt. eigenvalues -- 0.25357 0.28710 0.30584 0.34322 0.40800 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50690 0.52662 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56052 0.56513 0.58070 0.59855 Alpha virt. eigenvalues -- 0.60461 0.61549 0.63632 0.64234 0.65553 Alpha virt. eigenvalues -- 0.68560 0.68666 0.70676 0.73105 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80418 0.81917 0.82140 0.84072 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85277 0.85968 0.86768 Alpha virt. eigenvalues -- 0.88535 0.89102 0.90080 0.91513 0.93339 Alpha virt. eigenvalues -- 0.94729 0.95282 0.97221 0.98329 1.01658 Alpha virt. eigenvalues -- 1.06267 1.10879 1.11569 1.14436 1.17306 Alpha virt. eigenvalues -- 1.19066 1.21382 1.26277 1.28303 1.30345 Alpha virt. eigenvalues -- 1.39406 1.39420 1.47809 1.48994 1.50915 Alpha virt. eigenvalues -- 1.58517 1.62198 1.64344 1.68469 1.70459 Alpha virt. eigenvalues -- 1.70812 1.71075 1.74908 1.75308 1.76006 Alpha virt. eigenvalues -- 1.80424 1.82717 1.83045 1.86328 1.86746 Alpha virt. eigenvalues -- 1.92174 1.95451 1.96243 1.96569 1.98458 Alpha virt. eigenvalues -- 2.02645 2.03323 2.05953 2.06120 2.10108 Alpha virt. eigenvalues -- 2.10365 2.13539 2.20953 2.21994 2.22747 Alpha virt. eigenvalues -- 2.24043 2.27075 2.29008 2.30054 2.36053 Alpha virt. eigenvalues -- 2.39364 2.40471 2.43569 2.43876 2.46791 Alpha virt. eigenvalues -- 2.47793 2.54214 2.59407 2.61426 2.65751 Alpha virt. eigenvalues -- 2.66297 2.69370 2.69583 2.70093 2.74811 Alpha virt. eigenvalues -- 2.77582 2.84216 2.86879 2.89205 2.92715 Alpha virt. eigenvalues -- 2.97413 3.13477 4.00069 4.17369 4.18047 Alpha virt. eigenvalues -- 4.26864 4.30013 4.42946 4.43188 4.56432 Alpha virt. eigenvalues -- 4.56630 4.71908 4.98227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947721 0.660077 -0.042516 0.358573 0.369091 -0.046769 2 C 0.660077 4.947555 0.358570 -0.042518 -0.046763 0.369112 3 C -0.042516 0.358570 5.078245 0.006100 0.005174 -0.044141 4 C 0.358573 -0.042518 0.006100 5.078391 -0.044147 0.005173 5 H 0.369091 -0.046763 0.005174 -0.044147 0.589148 -0.006058 6 H -0.046769 0.369112 -0.044141 0.005173 -0.006058 0.589118 7 H 0.005951 -0.036222 0.369013 0.000118 -0.000128 -0.005900 8 H -0.036239 0.005949 0.000119 0.369029 -0.005901 -0.000128 9 C -0.031791 -0.031495 -0.043301 0.324268 0.003131 -0.000075 10 H -0.004823 0.002185 0.001581 -0.025610 0.000596 -0.000019 11 H 0.005333 0.000990 0.001162 -0.035464 -0.000189 0.000019 12 C -0.031477 -0.031776 0.324366 -0.043320 -0.000074 0.003129 13 H 0.002180 -0.004822 -0.025591 0.001589 -0.000019 0.000595 14 H 0.000989 0.005334 -0.035486 0.001160 0.000019 -0.000189 15 C -0.000438 -0.000444 -0.000426 -0.000441 -0.000157 -0.000156 16 C -0.026554 -0.027335 -0.047103 0.340564 0.002318 0.000099 17 C -0.027344 -0.026577 0.340593 -0.047067 0.000099 0.002319 18 H 0.000434 0.000435 -0.000393 -0.000393 -0.000003 -0.000003 19 H 0.005469 0.000678 0.002810 -0.057052 -0.000168 0.000017 20 H 0.000678 0.005471 -0.057027 0.002811 0.000017 -0.000168 21 H 0.002003 0.001984 0.002876 0.002878 0.000418 0.000416 22 O -0.001083 0.005857 -0.050808 0.000019 -0.000030 0.000197 23 O 0.005834 -0.001079 0.000033 -0.050778 0.000197 -0.000030 7 8 9 10 11 12 1 C 0.005951 -0.036239 -0.031791 -0.004823 0.005333 -0.031477 2 C -0.036222 0.005949 -0.031495 0.002185 0.000990 -0.031776 3 C 0.369013 0.000119 -0.043301 0.001581 0.001162 0.324366 4 C 0.000118 0.369029 0.324268 -0.025610 -0.035464 -0.043320 5 H -0.000128 -0.005901 0.003131 0.000596 -0.000189 -0.000074 6 H -0.005900 -0.000128 -0.000075 -0.000019 0.000019 0.003129 7 H 0.605040 0.000002 0.005143 -0.000131 -0.000145 -0.035473 8 H 0.000002 0.605009 -0.035472 -0.002449 -0.001908 0.005141 9 C 0.005143 -0.035472 5.119626 0.365788 0.360627 0.350646 10 H -0.000131 -0.002449 0.365788 0.590252 -0.037333 -0.031486 11 H -0.000145 -0.001908 0.360627 -0.037333 0.608120 -0.033285 12 C -0.035473 0.005141 0.350646 -0.031486 -0.033285 5.119540 13 H -0.002451 -0.000131 -0.031512 -0.010906 0.004492 0.365777 14 H -0.001909 -0.000145 -0.033269 0.004491 -0.008959 0.360645 15 C -0.000358 -0.000358 -0.000067 0.000002 -0.000004 -0.000067 16 C 0.005011 -0.035627 -0.036197 0.003854 -0.004654 -0.015254 17 C -0.035653 0.005008 -0.015268 0.000212 0.001409 -0.036244 18 H -0.000002 -0.000002 0.000013 0.000000 0.000000 0.000013 19 H -0.000146 -0.003865 0.000320 -0.000217 0.005110 0.000281 20 H -0.003871 -0.000145 0.000283 0.000020 -0.000351 0.000327 21 H 0.000105 0.000106 -0.000109 0.000002 -0.000003 -0.000109 22 O 0.000564 -0.000059 0.000217 0.000001 0.000001 0.002984 23 O -0.000059 0.000561 0.002983 -0.000063 0.000057 0.000216 13 14 15 16 17 18 1 C 0.002180 0.000989 -0.000438 -0.026554 -0.027344 0.000434 2 C -0.004822 0.005334 -0.000444 -0.027335 -0.026577 0.000435 3 C -0.025591 -0.035486 -0.000426 -0.047103 0.340593 -0.000393 4 C 0.001589 0.001160 -0.000441 0.340564 -0.047067 -0.000393 5 H -0.000019 0.000019 -0.000157 0.002318 0.000099 -0.000003 6 H 0.000595 -0.000189 -0.000156 0.000099 0.002319 -0.000003 7 H -0.002451 -0.001909 -0.000358 0.005011 -0.035653 -0.000002 8 H -0.000131 -0.000145 -0.000358 -0.035627 0.005008 -0.000002 9 C -0.031512 -0.033269 -0.000067 -0.036197 -0.015268 0.000013 10 H -0.010906 0.004491 0.000002 0.003854 0.000212 0.000000 11 H 0.004492 -0.008959 -0.000004 -0.004654 0.001409 0.000000 12 C 0.365777 0.360645 -0.000067 -0.015254 -0.036244 0.000013 13 H 0.590324 -0.037363 0.000002 0.000211 0.003857 0.000000 14 H -0.037363 0.608167 -0.000004 0.001408 -0.004656 0.000000 15 C 0.000002 -0.000004 4.664975 -0.054747 -0.054767 0.363701 16 C 0.000211 0.001408 -0.054747 4.900584 0.324438 0.003505 17 C 0.003857 -0.004656 -0.054767 0.324438 4.900841 0.003496 18 H 0.000000 0.000000 0.363701 0.003505 0.003496 0.608152 19 H 0.000020 -0.000352 0.006338 0.365949 -0.032275 0.000139 20 H -0.000217 0.005107 0.006333 -0.032269 0.365927 0.000140 21 H 0.000002 -0.000003 0.353329 0.000765 0.000787 -0.057993 22 O -0.000063 0.000057 0.254585 -0.036091 0.239133 -0.033392 23 O 0.000001 0.000001 0.254587 0.239186 -0.036127 -0.033391 19 20 21 22 23 1 C 0.005469 0.000678 0.002003 -0.001083 0.005834 2 C 0.000678 0.005471 0.001984 0.005857 -0.001079 3 C 0.002810 -0.057027 0.002876 -0.050808 0.000033 4 C -0.057052 0.002811 0.002878 0.000019 -0.050778 5 H -0.000168 0.000017 0.000418 -0.000030 0.000197 6 H 0.000017 -0.000168 0.000416 0.000197 -0.000030 7 H -0.000146 -0.003871 0.000105 0.000564 -0.000059 8 H -0.003865 -0.000145 0.000106 -0.000059 0.000561 9 C 0.000320 0.000283 -0.000109 0.000217 0.002983 10 H -0.000217 0.000020 0.000002 0.000001 -0.000063 11 H 0.005110 -0.000351 -0.000003 0.000001 0.000057 12 C 0.000281 0.000327 -0.000109 0.002984 0.000216 13 H 0.000020 -0.000217 0.000002 -0.000063 0.000001 14 H -0.000352 0.005107 -0.000003 0.000057 0.000001 15 C 0.006338 0.006333 0.353329 0.254585 0.254587 16 C 0.365949 -0.032269 0.000765 -0.036091 0.239186 17 C -0.032275 0.365927 0.000787 0.239133 -0.036127 18 H 0.000139 0.000140 -0.057993 -0.033392 -0.033391 19 H 0.615836 -0.004913 -0.000474 0.002224 -0.042978 20 H -0.004913 0.615818 -0.000474 -0.042976 0.002221 21 H -0.000474 -0.000474 0.656691 -0.049114 -0.049093 22 O 0.002224 -0.042976 -0.049114 8.276417 -0.048553 23 O -0.042978 0.002221 -0.049093 -0.048553 8.276343 Mulliken charges: 1 1 C -0.115301 2 C -0.115166 3 C -0.143849 4 C -0.143885 5 H 0.133429 6 H 0.133442 7 H 0.131503 8 H 0.131507 9 C -0.274488 10 H 0.144053 11 H 0.134975 12 C -0.274498 13 H 0.144027 14 H 0.134960 15 C 0.208581 16 C 0.127941 17 C 0.127860 18 H 0.145546 19 H 0.137247 20 H 0.137259 21 H 0.135010 22 O -0.520085 23 O -0.520067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018127 2 C 0.018276 3 C -0.012347 4 C -0.012378 9 C 0.004540 12 C 0.004489 15 C 0.489137 16 C 0.265188 17 C 0.265119 22 O -0.520085 23 O -0.520067 Electronic spatial extent (au): = 1341.6130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7067 Y= 0.0003 Z= 0.1981 Tot= 1.7182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1474 YY= -66.7163 ZZ= -61.9977 XY= 0.0019 XZ= -2.0706 YZ= 0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1936 YY= -1.7625 ZZ= 2.9561 XY= 0.0019 XZ= -2.0706 YZ= 0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7933 YYY= -0.0023 ZZZ= -1.9812 XYY= 6.9875 XXY= -0.0037 XXZ= 3.5996 XZZ= -5.4086 YZZ= 0.0003 YYZ= 1.8773 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7605 YYYY= -449.8880 ZZZZ= -349.9072 XXXY= 0.0123 XXXZ= -5.3437 YYYX= 0.0013 YYYZ= -0.0008 ZZZX= 2.1556 ZZZY= -0.0005 XXYY= -251.4271 XXZZ= -221.3453 YYZZ= -127.8498 XXYZ= 0.0090 YYXZ= 1.2634 ZZXY= 0.0043 N-N= 6.733906290983D+02 E-N=-2.511999613142D+03 KE= 4.958017975957D+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 0.000511663 0.002997850 -0.006792828 2 6 0.000410566 -0.003042553 -0.006848580 3 6 -0.000977124 0.001662555 -0.004251320 4 6 -0.001164101 -0.001597617 -0.004223138 5 1 0.000523775 0.000163382 0.007333708 6 1 0.000526223 -0.000132992 0.007361426 7 1 0.000176593 -0.008794261 -0.001329238 8 1 0.000228705 0.008792301 -0.001379813 9 6 -0.008658516 -0.008322494 -0.000852701 10 1 0.005031877 0.001261817 -0.003040318 11 1 0.001658014 0.000824928 0.002975277 12 6 -0.008845438 0.008353745 -0.000884487 13 1 0.005097867 -0.001263704 -0.003032510 14 1 0.001683256 -0.000875712 0.003010095 15 6 -0.020226164 -0.000019072 -0.023290187 16 6 0.013482504 -0.006224984 0.003607928 17 6 0.013456755 0.006218243 0.003690656 18 1 -0.001482636 -0.000000029 0.008268991 19 1 -0.006642560 0.005487655 0.005161696 20 1 -0.006651507 -0.005486610 0.005130553 21 1 0.007745215 0.000004623 -0.001453756 22 8 0.002051223 -0.012012922 0.005404206 23 8 0.002063806 0.012005850 0.005434341 ------------------------------------------------------------------- Cartesian Forces: Max 0.023290187 RMS 0.006507744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014011460 RMS 0.002965822 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 --- 0.00364 0.00622 0.01206 0.01318 0.01622 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03628 Eigenvalues --- 0.03987 0.04479 0.04519 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05516 0.06868 0.07308 Eigenvalues --- 0.07634 0.07752 0.07844 0.07857 0.08366 Eigenvalues --- 0.08524 0.08781 0.09459 0.10155 0.10226 Eigenvalues --- 0.11378 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16727 0.18436 0.20525 0.23533 0.24181 Eigenvalues --- 0.25540 0.25751 0.27102 0.27436 0.28068 Eigenvalues --- 0.30079 0.32896 0.32897 0.33012 0.33017 Eigenvalues --- 0.33197 0.33208 0.33359 0.33369 0.33797 Eigenvalues --- 0.33887 0.35840 0.36037 0.36213 0.36220 Eigenvalues --- 0.39000 0.39097 0.50958 RFO step: Lambda=-7.60524018D-03 EMin= 3.63920672D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03163537 RMS(Int)= 0.00078852 Iteration 2 RMS(Cart)= 0.00075594 RMS(Int)= 0.00031280 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 -0.00475 0.00000 -0.01004 -0.01037 2.52443 R2 2.86191 -0.00009 0.00000 -0.00169 -0.00183 2.86009 R3 2.03750 0.00583 0.00000 0.01576 0.01576 2.05326 R4 2.86189 -0.00011 0.00000 -0.00169 -0.00183 2.86006 R5 2.03739 0.00586 0.00000 0.01585 0.01585 2.05325 R6 2.09234 -0.00884 0.00000 -0.02626 -0.02626 2.06608 R7 2.93699 0.00098 0.00000 0.00493 0.00493 2.94191 R8 2.93521 -0.00283 0.00000 -0.01020 -0.01008 2.92513 R9 2.09233 -0.00884 0.00000 -0.02626 -0.02626 2.06607 R10 2.93745 0.00093 0.00000 0.00470 0.00470 2.94215 R11 2.93504 -0.00282 0.00000 -0.01020 -0.01008 2.92496 R12 2.08688 -0.00595 0.00000 -0.01751 -0.01751 2.06937 R13 2.08408 -0.00323 0.00000 -0.00946 -0.00946 2.07462 R14 2.92265 0.00291 0.00000 0.01422 0.01421 2.93685 R15 2.08706 -0.00599 0.00000 -0.01765 -0.01765 2.06941 R16 2.08426 -0.00328 0.00000 -0.00962 -0.00962 2.07464 R17 2.07521 -0.00352 0.00000 -0.01015 -0.01015 2.06506 R18 2.07674 -0.00296 0.00000 -0.00858 -0.00858 2.06816 R19 2.72114 -0.01399 0.00000 -0.03409 -0.03395 2.68719 R20 2.72120 -0.01401 0.00000 -0.03414 -0.03399 2.68721 R21 2.94583 -0.00412 0.00000 -0.01644 -0.01627 2.92956 R22 2.09031 -0.00682 0.00000 -0.02019 -0.02019 2.07012 R23 2.72875 -0.00609 0.00000 -0.01548 -0.01553 2.71322 R24 2.09022 -0.00679 0.00000 -0.02011 -0.02011 2.07011 R25 2.72888 -0.00610 0.00000 -0.01554 -0.01558 2.71330 A1 2.00116 -0.00010 0.00000 -0.00597 -0.00594 1.99523 A2 2.20512 -0.00452 0.00000 -0.02428 -0.02430 2.18082 A3 2.07691 0.00462 0.00000 0.03025 0.03023 2.10714 A4 2.00095 -0.00008 0.00000 -0.00584 -0.00581 1.99514 A5 2.20519 -0.00453 0.00000 -0.02433 -0.02434 2.18084 A6 2.07704 0.00461 0.00000 0.03017 0.03015 2.10720 A7 1.95829 0.00059 0.00000 0.00307 0.00298 1.96127 A8 1.87257 0.00144 0.00000 0.01364 0.01365 1.88622 A9 1.90121 -0.00120 0.00000 0.00089 0.00096 1.90217 A10 1.95007 -0.00171 0.00000 -0.01108 -0.01105 1.93901 A11 1.92706 -0.00050 0.00000 -0.01235 -0.01243 1.91464 A12 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A13 1.95806 0.00060 0.00000 0.00323 0.00314 1.96120 A14 1.87216 0.00146 0.00000 0.01392 0.01393 1.88609 A15 1.90152 -0.00121 0.00000 0.00077 0.00083 1.90235 A16 1.94977 -0.00170 0.00000 -0.01089 -0.01087 1.93890 A17 1.92777 -0.00053 0.00000 -0.01287 -0.01294 1.91483 A18 1.85035 0.00147 0.00000 0.00690 0.00679 1.85714 A19 1.90675 0.00020 0.00000 0.00149 0.00154 1.90829 A20 1.92604 -0.00037 0.00000 -0.01054 -0.01058 1.91546 A21 1.91806 -0.00160 0.00000 -0.01076 -0.01077 1.90729 A22 1.85331 -0.00006 0.00000 0.00511 0.00507 1.85838 A23 1.92476 0.00121 0.00000 0.01287 0.01281 1.93757 A24 1.93391 0.00069 0.00000 0.00248 0.00237 1.93627 A25 1.91820 -0.00161 0.00000 -0.01084 -0.01086 1.90734 A26 1.90712 0.00019 0.00000 0.00127 0.00133 1.90845 A27 1.92598 -0.00036 0.00000 -0.01050 -0.01054 1.91544 A28 1.92450 0.00123 0.00000 0.01310 0.01304 1.93755 A29 1.93415 0.00068 0.00000 0.00224 0.00212 1.93628 A30 1.85284 -0.00004 0.00000 0.00540 0.00536 1.85820 A31 2.02561 -0.00739 0.00000 -0.07097 -0.07095 1.95465 A32 1.87253 0.00104 0.00000 0.01724 0.01656 1.88909 A33 1.87243 0.00104 0.00000 0.01725 0.01657 1.88900 A34 1.91525 0.00086 0.00000 0.00908 0.00880 1.92404 A35 1.91523 0.00087 0.00000 0.00914 0.00885 1.92408 A36 1.85478 0.00461 0.00000 0.02648 0.02616 1.88094 A37 1.91420 0.00012 0.00000 -0.00347 -0.00357 1.91063 A38 1.95569 -0.00293 0.00000 -0.03977 -0.04119 1.91449 A39 1.94957 0.00288 0.00000 0.03623 0.03613 1.98570 A40 1.99355 -0.00021 0.00000 -0.02927 -0.03058 1.96297 A41 1.83177 -0.00144 0.00000 0.00251 0.00228 1.83405 A42 1.81350 0.00194 0.00000 0.04132 0.04210 1.85560 A43 1.91418 0.00014 0.00000 -0.00336 -0.00347 1.91070 A44 1.95579 -0.00293 0.00000 -0.03978 -0.04121 1.91458 A45 1.94922 0.00289 0.00000 0.03635 0.03625 1.98547 A46 1.99370 -0.00023 0.00000 -0.02941 -0.03072 1.96299 A47 1.83183 -0.00145 0.00000 0.00245 0.00221 1.83404 A48 1.81354 0.00195 0.00000 0.04134 0.04212 1.85566 A49 1.90027 -0.00076 0.00000 -0.01078 -0.01055 1.88972 A50 1.90022 -0.00077 0.00000 -0.01080 -0.01057 1.88964 D1 0.00042 -0.00002 0.00000 -0.00052 -0.00052 -0.00010 D2 -3.14148 0.00006 0.00000 -0.00247 -0.00239 3.13931 D3 -3.14145 -0.00008 0.00000 0.00211 0.00202 -3.13943 D4 -0.00018 0.00000 0.00000 0.00016 0.00015 -0.00002 D5 3.12917 -0.00029 0.00000 -0.00519 -0.00526 3.12391 D6 -1.00661 -0.00103 0.00000 -0.00719 -0.00723 -1.01384 D7 0.98908 0.00084 0.00000 0.00845 0.00848 0.99757 D8 -0.01216 -0.00023 0.00000 -0.00760 -0.00768 -0.01984 D9 2.13525 -0.00098 0.00000 -0.00960 -0.00965 2.12560 D10 -2.15225 0.00090 0.00000 0.00604 0.00607 -2.14618 D11 -3.12897 0.00028 0.00000 0.00538 0.00546 -3.12351 D12 1.00601 0.00105 0.00000 0.00791 0.00796 1.01397 D13 -0.98983 -0.00081 0.00000 -0.00763 -0.00765 -0.99749 D14 0.01292 0.00021 0.00000 0.00719 0.00725 0.02017 D15 -2.13529 0.00098 0.00000 0.00971 0.00975 -2.12554 D16 2.15205 -0.00088 0.00000 -0.00582 -0.00586 2.14619 D17 -0.95534 -0.00017 0.00000 -0.00513 -0.00518 -0.96052 D18 1.15861 0.00045 0.00000 0.00505 0.00492 1.16353 D19 -3.09356 0.00030 0.00000 0.00631 0.00614 -3.08742 D20 -3.10861 -0.00081 0.00000 -0.01124 -0.01112 -3.11972 D21 -0.99466 -0.00019 0.00000 -0.00106 -0.00101 -0.99567 D22 1.03636 -0.00034 0.00000 0.00020 0.00020 1.03656 D23 1.07430 -0.00016 0.00000 0.00572 0.00594 1.08024 D24 -3.09494 0.00047 0.00000 0.01590 0.01605 -3.07889 D25 -1.06392 0.00031 0.00000 0.01717 0.01726 -1.04666 D26 0.93886 0.00085 0.00000 0.00915 0.00911 0.94796 D27 -3.11094 -0.00159 0.00000 -0.06312 -0.06248 3.10977 D28 -1.08432 0.00084 0.00000 -0.01326 -0.01340 -1.09771 D29 3.09667 0.00045 0.00000 0.00545 0.00534 3.10201 D30 -0.95312 -0.00200 0.00000 -0.06682 -0.06624 -1.01936 D31 1.07350 0.00044 0.00000 -0.01696 -0.01716 1.05634 D32 -1.07135 -0.00099 0.00000 -0.01064 -0.01079 -1.08214 D33 1.16204 -0.00344 0.00000 -0.08291 -0.08237 1.07967 D34 -3.09452 -0.00101 0.00000 -0.03305 -0.03329 -3.12781 D35 -1.15820 -0.00045 0.00000 -0.00510 -0.00497 -1.16317 D36 3.09359 -0.00028 0.00000 -0.00612 -0.00594 3.08765 D37 0.95574 0.00017 0.00000 0.00499 0.00504 0.96078 D38 0.99431 0.00021 0.00000 0.00153 0.00147 0.99578 D39 -1.03708 0.00038 0.00000 0.00050 0.00050 -1.03657 D40 3.10825 0.00083 0.00000 0.01161 0.01148 3.11974 D41 3.09523 -0.00047 0.00000 -0.01594 -0.01609 3.07914 D42 1.06384 -0.00031 0.00000 -0.01696 -0.01706 1.04678 D43 -1.07402 0.00014 0.00000 -0.00586 -0.00608 -1.08010 D44 -0.93807 -0.00086 0.00000 -0.00934 -0.00930 -0.94737 D45 3.11199 0.00158 0.00000 0.06279 0.06214 -3.10906 D46 1.08525 -0.00085 0.00000 0.01302 0.01316 1.09841 D47 -3.09627 -0.00044 0.00000 -0.00542 -0.00531 -3.10158 D48 0.95379 0.00200 0.00000 0.06671 0.06613 1.01992 D49 -1.07295 -0.00043 0.00000 0.01695 0.01715 -1.05580 D50 1.07176 0.00101 0.00000 0.01073 0.01087 1.08263 D51 -1.16136 0.00345 0.00000 0.08286 0.08231 -1.07905 D52 3.09508 0.00102 0.00000 0.03309 0.03333 3.12841 D53 -0.00028 0.00000 0.00000 0.00005 0.00005 -0.00023 D54 -2.10376 0.00002 0.00000 -0.00293 -0.00287 -2.10662 D55 2.13310 -0.00109 0.00000 -0.01905 -0.01904 2.11406 D56 2.10281 0.00000 0.00000 0.00320 0.00313 2.10594 D57 -0.00067 0.00002 0.00000 0.00022 0.00022 -0.00045 D58 -2.04700 -0.00110 0.00000 -0.01590 -0.01595 -2.06295 D59 -2.13347 0.00109 0.00000 0.01897 0.01896 -2.11451 D60 2.04624 0.00111 0.00000 0.01599 0.01604 2.06228 D61 -0.00009 -0.00001 0.00000 -0.00013 -0.00013 -0.00022 D62 2.42461 0.00417 0.00000 0.02325 0.02365 2.44827 D63 -1.64372 -0.00380 0.00000 -0.04772 -0.04789 -1.69161 D64 0.42592 0.00031 0.00000 -0.01706 -0.01690 0.40902 D65 -2.42522 -0.00416 0.00000 -0.02312 -0.02353 -2.44876 D66 1.64319 0.00380 0.00000 0.04780 0.04797 1.69116 D67 -0.42646 -0.00030 0.00000 0.01718 0.01702 -0.40945 D68 -0.00038 0.00000 0.00000 -0.00001 -0.00001 -0.00040 D69 -2.21254 0.00401 0.00000 0.07937 0.07903 -2.13351 D70 2.09590 0.00266 0.00000 0.04256 0.04244 2.13834 D71 2.21153 -0.00401 0.00000 -0.07933 -0.07899 2.13254 D72 -0.00062 0.00000 0.00000 0.00005 0.00005 -0.00057 D73 -1.97537 -0.00135 0.00000 -0.03675 -0.03654 -2.01191 D74 -2.09706 -0.00265 0.00000 -0.04243 -0.04231 -2.13937 D75 1.97397 0.00136 0.00000 0.03695 0.03674 2.01071 D76 -0.00078 0.00001 0.00000 0.00014 0.00014 -0.00063 D77 -1.81277 -0.00154 0.00000 -0.03097 -0.03108 -1.84384 D78 0.26025 -0.00075 0.00000 -0.01465 -0.01438 0.24587 D79 2.35880 -0.00074 0.00000 -0.02774 -0.02849 2.33031 D80 1.81387 0.00154 0.00000 0.03086 0.03097 1.84484 D81 -0.25897 0.00073 0.00000 0.01441 0.01414 -0.24483 D82 -2.35774 0.00075 0.00000 0.02768 0.02843 -2.32931 Item Value Threshold Converged? Maximum Force 0.014011 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.175821 0.001800 NO RMS Displacement 0.031680 0.001200 NO Predicted change in Energy=-4.140154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621952 -0.667167 1.485558 2 6 0 -0.622241 0.668706 1.484954 3 6 0 -0.729698 1.291197 0.109610 4 6 0 -0.729267 -1.291069 0.110826 5 1 0 -0.554442 -1.289215 2.373851 6 1 0 -0.555025 1.291602 2.372665 7 1 0 -0.708831 2.383763 0.144544 8 1 0 -0.708316 -2.383587 0.146947 9 6 0 -2.041407 -0.777459 -0.551363 10 1 0 -2.902982 -1.169897 -0.001050 11 1 0 -2.119521 -1.170401 -1.573493 12 6 0 -2.041494 0.776657 -0.552235 13 1 0 -2.903389 1.169595 -0.002738 14 1 0 -2.119432 1.168448 -1.574832 15 6 0 2.343156 -0.000035 0.290565 16 6 0 0.435237 -0.775380 -0.768807 17 6 0 0.435209 0.774877 -0.769275 18 1 0 3.401153 0.000065 0.017037 19 1 0 0.349607 -1.194370 -1.777344 20 1 0 0.350140 1.193267 -1.778103 21 1 0 2.200344 -0.000097 1.375631 22 8 0 1.734429 1.148660 -0.285665 23 8 0 1.734736 -1.148829 -0.285811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335873 0.000000 3 C 2.395836 1.513477 0.000000 4 C 1.513492 2.395913 2.582267 0.000000 5 H 1.086539 2.151323 3.437445 2.269769 0.000000 6 H 2.151328 1.086531 2.269786 3.437509 2.580817 7 H 3.333772 2.178444 1.093323 3.675044 4.299350 8 H 2.178402 3.333791 3.675036 1.093316 2.486047 9 C 2.485168 2.872631 2.537086 1.556920 3.321120 10 H 2.768725 3.284881 3.285178 2.179962 3.342160 11 H 3.442927 3.870175 3.289971 2.187304 4.247954 12 C 2.872686 2.485170 1.556792 2.537140 3.878290 13 H 3.285373 2.769070 2.179987 3.285510 4.148672 14 H 3.870131 3.442908 2.187184 3.289867 4.907281 15 C 3.265722 3.266092 3.338031 3.337493 3.794488 16 C 2.492291 2.878034 2.529709 1.547824 3.334635 17 C 2.877733 2.492192 1.547912 2.529568 3.888332 18 H 4.334411 4.334693 4.328916 4.328532 4.781584 19 H 3.445053 3.880480 3.302050 2.176810 4.249555 20 H 3.880420 3.445030 2.176947 3.302287 4.921353 21 H 2.902140 2.902798 3.443166 3.442232 3.201111 22 O 3.462222 2.986526 2.499695 3.489882 4.272609 23 O 2.987260 3.463291 3.490489 2.499773 3.511958 6 7 8 9 10 6 H 0.000000 7 H 2.486160 0.000000 8 H 4.299341 4.767351 0.000000 9 C 3.878180 3.500481 2.201003 0.000000 10 H 4.148060 4.178995 2.512271 1.095063 0.000000 11 H 4.907267 4.192109 2.534410 1.097841 1.756811 12 C 3.321115 2.200974 3.500480 1.554116 2.198872 13 H 3.342490 2.512366 4.179217 2.198868 2.339493 14 H 4.247973 2.534372 4.191984 2.200030 2.925508 15 C 3.795117 3.875363 3.874717 4.531845 5.382897 16 C 3.888686 3.481851 2.175466 2.486172 3.448014 17 C 3.334570 2.175409 3.481811 2.931017 3.939014 18 H 4.782091 4.752919 4.752516 5.527122 6.411806 19 H 4.921482 4.197258 2.497266 2.719152 3.706096 20 H 4.249455 2.497053 4.197623 3.332889 4.396051 21 H 3.202283 3.957481 3.956134 4.723351 5.413651 22 O 3.511231 2.771295 4.316355 4.247053 5.192522 23 O 4.273897 4.316877 2.771356 3.803642 4.646500 11 12 13 14 15 11 H 0.000000 12 C 2.200020 0.000000 13 H 2.925286 1.095085 0.000000 14 H 2.338849 1.097852 1.756722 0.000000 15 C 4.975937 4.531966 5.383335 4.975917 0.000000 16 C 2.707462 2.930856 3.939062 3.309755 2.315941 17 C 3.310214 2.486195 3.448133 2.707399 2.316034 18 H 5.863243 5.527167 6.412133 5.863107 1.092783 19 H 2.477645 3.332146 4.395400 3.423459 3.110775 20 H 3.424620 2.719601 3.706472 2.478048 3.110541 21 H 5.359867 4.723685 5.414441 5.360148 1.094424 22 O 4.678619 3.803556 4.646487 4.063814 1.422001 23 O 4.063729 4.247163 5.193017 4.678243 1.422009 16 17 18 19 20 16 C 0.000000 17 C 1.550257 0.000000 18 H 3.164731 3.164719 0.000000 19 H 1.095460 2.213925 3.736096 0.000000 20 H 2.213931 1.095455 3.735631 2.387637 0.000000 21 H 2.883623 2.883905 1.813207 3.846136 3.846220 22 O 2.371340 1.435815 2.046672 3.103647 2.036079 23 O 1.435775 2.371319 2.046611 2.036008 3.103137 21 22 23 21 H 0.000000 22 O 2.072829 0.000000 23 O 2.072864 2.297488 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 0.630933 0.667119 1.479705 2 6 0 0.631309 -0.668753 1.479020 3 6 0 0.730968 -1.291157 0.103049 4 6 0 0.730371 1.291109 0.104421 5 1 0 0.568444 1.289110 2.368405 6 1 0 0.569193 -1.291706 2.367063 7 1 0 0.710374 -2.383726 0.138038 8 1 0 0.709553 2.383624 0.140725 9 6 0 2.038750 0.777626 -0.565264 10 1 0 2.903421 1.170090 -0.019847 11 1 0 2.111013 1.170633 -1.587800 12 6 0 2.038937 -0.776489 -0.566230 13 1 0 2.903976 -1.169402 -0.021675 14 1 0 2.111073 -1.168215 -1.589277 15 6 0 -2.340891 -0.000143 0.301588 16 6 0 -0.439092 0.775393 -0.768592 17 6 0 -0.438963 -0.774864 -0.769153 18 1 0 -3.400430 -0.000298 0.034093 19 1 0 -0.359238 1.194448 -1.777576 20 1 0 -0.359616 -1.193189 -1.778474 21 1 0 -2.191898 -0.000135 1.385823 22 8 0 -1.735381 -1.148762 -0.278169 23 8 0 -1.735843 1.148726 -0.278177 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390781 1.1591599 1.0567999 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1619799972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000033 -0.003008 -0.000027 Ang= -0.34 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585293582 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035348 -0.003896449 -0.001285754 2 6 0.000031401 0.003883631 -0.001302353 3 6 -0.000077690 0.000429861 0.000926497 4 6 -0.000154295 -0.000418176 0.000939389 5 1 0.000089276 0.001084544 0.000859017 6 1 0.000093186 -0.001081236 0.000862196 7 1 -0.000093498 0.000373456 -0.000037995 8 1 -0.000080356 -0.000378145 -0.000046818 9 6 -0.000728442 -0.001028438 -0.000635086 10 1 0.000684352 0.000213434 0.000193176 11 1 0.000554633 0.000222988 0.000042095 12 6 -0.000792524 0.001027916 -0.000665372 13 1 0.000700188 -0.000216331 0.000200453 14 1 0.000561409 -0.000230655 0.000041739 15 6 -0.007266372 -0.000008040 -0.008450032 16 6 0.005337975 -0.002270960 0.001571378 17 6 0.005335273 0.002284497 0.001605740 18 1 0.002187997 0.000002443 0.002037087 19 1 -0.001181495 0.000400301 -0.000769770 20 1 -0.001187109 -0.000398971 -0.000773680 21 1 0.002050349 0.000000243 0.002534429 22 8 -0.003052139 -0.005470073 0.001067116 23 8 -0.003047465 0.005474159 0.001086547 ------------------------------------------------------------------- Cartesian Forces: Max 0.008450032 RMS 0.002243006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005022251 RMS 0.000914259 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3266D-01 Trust test= 1.06D+00 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01618 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04570 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05472 0.06583 0.07022 Eigenvalues --- 0.07454 0.07570 0.07730 0.07740 0.08342 Eigenvalues --- 0.08369 0.08823 0.09276 0.09748 0.10088 Eigenvalues --- 0.11664 0.12082 0.12381 0.15457 0.16000 Eigenvalues --- 0.16860 0.18496 0.20633 0.23431 0.24221 Eigenvalues --- 0.25536 0.25743 0.27041 0.27425 0.28045 Eigenvalues --- 0.30096 0.31995 0.32897 0.32972 0.33014 Eigenvalues --- 0.33186 0.33204 0.33342 0.33365 0.33850 Eigenvalues --- 0.34379 0.34775 0.35900 0.36216 0.36252 Eigenvalues --- 0.38949 0.39034 0.51774 RFO step: Lambda=-5.05000607D-04 EMin= 3.65865247D-03 Quartic linear search produced a step of 0.17085. Iteration 1 RMS(Cart)= 0.00717045 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00005034 RMS(Int)= 0.00006296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52443 0.00256 -0.00177 0.00622 0.00439 2.52882 R2 2.86009 -0.00049 -0.00031 -0.00175 -0.00208 2.85800 R3 2.05326 0.00009 0.00269 -0.00140 0.00129 2.05456 R4 2.86006 -0.00049 -0.00031 -0.00171 -0.00205 2.85801 R5 2.05325 0.00009 0.00271 -0.00140 0.00131 2.05456 R6 2.06608 0.00037 -0.00449 0.00412 -0.00036 2.06572 R7 2.94191 -0.00004 0.00084 -0.00089 -0.00005 2.94186 R8 2.92513 -0.00013 -0.00172 0.00079 -0.00092 2.92421 R9 2.06607 0.00037 -0.00449 0.00414 -0.00035 2.06572 R10 2.94215 -0.00007 0.00080 -0.00105 -0.00025 2.94191 R11 2.92496 -0.00011 -0.00172 0.00094 -0.00076 2.92420 R12 2.06937 -0.00052 -0.00299 0.00004 -0.00295 2.06642 R13 2.07462 -0.00016 -0.00162 0.00046 -0.00116 2.07346 R14 2.93685 0.00113 0.00243 0.00257 0.00499 2.94185 R15 2.06941 -0.00053 -0.00302 0.00002 -0.00299 2.06642 R16 2.07464 -0.00016 -0.00164 0.00047 -0.00118 2.07346 R17 2.06506 0.00161 -0.00173 0.00663 0.00490 2.06996 R18 2.06816 0.00225 -0.00147 0.00869 0.00722 2.07539 R19 2.68719 -0.00399 -0.00580 -0.00937 -0.01512 2.67207 R20 2.68721 -0.00400 -0.00581 -0.00938 -0.01514 2.67207 R21 2.92956 0.00008 -0.00278 0.00513 0.00235 2.93191 R22 2.07012 0.00065 -0.00345 0.00445 0.00100 2.07112 R23 2.71322 -0.00501 -0.00265 -0.01298 -0.01564 2.69758 R24 2.07011 0.00065 -0.00344 0.00446 0.00102 2.07113 R25 2.71330 -0.00502 -0.00266 -0.01301 -0.01569 2.69761 A1 1.99523 -0.00003 -0.00101 0.00275 0.00174 1.99697 A2 2.18082 -0.00141 -0.00415 -0.00867 -0.01283 2.16799 A3 2.10714 0.00143 0.00517 0.00592 0.01109 2.11822 A4 1.99514 -0.00002 -0.00099 0.00282 0.00183 1.99697 A5 2.18084 -0.00141 -0.00416 -0.00870 -0.01287 2.16798 A6 2.10720 0.00143 0.00515 0.00589 0.01104 2.11823 A7 1.96127 0.00000 0.00051 0.00280 0.00329 1.96455 A8 1.88622 0.00028 0.00233 0.00007 0.00239 1.88861 A9 1.90217 -0.00002 0.00016 -0.00143 -0.00125 1.90092 A10 1.93901 0.00019 -0.00189 0.00166 -0.00022 1.93879 A11 1.91464 0.00034 -0.00212 0.00407 0.00193 1.91657 A12 1.85720 -0.00084 0.00116 -0.00788 -0.00674 1.85046 A13 1.96120 0.00000 0.00054 0.00284 0.00336 1.96455 A14 1.88609 0.00029 0.00238 0.00006 0.00243 1.88852 A15 1.90235 -0.00002 0.00014 -0.00146 -0.00130 1.90105 A16 1.93890 0.00019 -0.00186 0.00171 -0.00014 1.93876 A17 1.91483 0.00034 -0.00221 0.00400 0.00177 1.91660 A18 1.85714 -0.00084 0.00116 -0.00785 -0.00672 1.85042 A19 1.90829 -0.00025 0.00026 -0.00369 -0.00342 1.90487 A20 1.91546 -0.00019 -0.00181 -0.00204 -0.00386 1.91160 A21 1.90729 0.00017 -0.00184 0.00315 0.00130 1.90859 A22 1.85838 0.00031 0.00087 0.00498 0.00584 1.86421 A23 1.93757 -0.00001 0.00219 -0.00108 0.00110 1.93867 A24 1.93627 -0.00003 0.00040 -0.00143 -0.00104 1.93523 A25 1.90734 0.00016 -0.00186 0.00312 0.00125 1.90859 A26 1.90845 -0.00025 0.00023 -0.00376 -0.00352 1.90493 A27 1.91544 -0.00019 -0.00180 -0.00203 -0.00384 1.91160 A28 1.93755 -0.00001 0.00223 -0.00109 0.00113 1.93868 A29 1.93628 -0.00003 0.00036 -0.00143 -0.00108 1.93520 A30 1.85820 0.00031 0.00092 0.00508 0.00598 1.86418 A31 1.95465 -0.00241 -0.01212 -0.01944 -0.03155 1.92311 A32 1.88909 0.00063 0.00283 0.00624 0.00888 1.89798 A33 1.88900 0.00063 0.00283 0.00627 0.00892 1.89792 A34 1.92404 0.00047 0.00150 0.00396 0.00537 1.92941 A35 1.92408 0.00047 0.00151 0.00396 0.00538 1.92946 A36 1.88094 0.00032 0.00447 -0.00026 0.00413 1.88506 A37 1.91063 0.00037 -0.00061 0.00251 0.00188 1.91251 A38 1.91449 -0.00037 -0.00704 0.00025 -0.00706 1.90743 A39 1.98570 0.00006 0.00617 -0.00597 0.00020 1.98590 A40 1.96297 -0.00018 -0.00522 -0.00176 -0.00722 1.95575 A41 1.83405 -0.00065 0.00039 -0.00268 -0.00235 1.83170 A42 1.85560 0.00078 0.00719 0.00744 0.01479 1.87040 A43 1.91070 0.00037 -0.00059 0.00243 0.00182 1.91253 A44 1.91458 -0.00038 -0.00704 0.00023 -0.00709 1.90749 A45 1.98547 0.00006 0.00619 -0.00593 0.00025 1.98573 A46 1.96299 -0.00018 -0.00525 -0.00175 -0.00723 1.95575 A47 1.83404 -0.00065 0.00038 -0.00264 -0.00232 1.83172 A48 1.85566 0.00077 0.00720 0.00746 0.01481 1.87047 A49 1.88972 0.00053 -0.00180 0.00366 0.00191 1.89163 A50 1.88964 0.00053 -0.00181 0.00370 0.00195 1.89159 D1 -0.00010 0.00000 -0.00009 0.00020 0.00011 0.00002 D2 3.13931 0.00003 -0.00041 0.00135 0.00095 3.14026 D3 -3.13943 -0.00003 0.00035 -0.00117 -0.00083 -3.14026 D4 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 D5 3.12391 -0.00003 -0.00090 0.00169 0.00077 3.12469 D6 -1.01384 0.00041 -0.00124 0.00576 0.00452 -1.00932 D7 0.99757 -0.00045 0.00145 -0.00423 -0.00278 0.99478 D8 -0.01984 -0.00001 -0.00131 0.00298 0.00166 -0.01818 D9 2.12560 0.00043 -0.00165 0.00705 0.00541 2.13101 D10 -2.14618 -0.00042 0.00104 -0.00294 -0.00190 -2.14808 D11 -3.12351 0.00002 0.00093 -0.00210 -0.00115 -3.12465 D12 1.01397 -0.00041 0.00136 -0.00609 -0.00473 1.00924 D13 -0.99749 0.00044 -0.00131 0.00391 0.00261 -0.99488 D14 0.02017 0.00000 0.00124 -0.00318 -0.00193 0.01825 D15 -2.12554 -0.00043 0.00167 -0.00717 -0.00550 -2.13104 D16 2.14619 0.00042 -0.00100 0.00283 0.00183 2.14802 D17 -0.96052 0.00026 -0.00089 0.00553 0.00464 -0.95588 D18 1.16353 0.00020 0.00084 0.00379 0.00461 1.16814 D19 -3.08742 0.00032 0.00105 0.00659 0.00761 -3.07981 D20 -3.11972 -0.00004 -0.00190 0.00089 -0.00098 -3.12071 D21 -0.99567 -0.00011 -0.00017 -0.00085 -0.00101 -0.99668 D22 1.03656 0.00001 0.00003 0.00195 0.00199 1.03855 D23 1.08024 -0.00005 0.00101 -0.00016 0.00090 1.08114 D24 -3.07889 -0.00012 0.00274 -0.00190 0.00086 -3.07803 D25 -1.04666 0.00000 0.00295 0.00090 0.00387 -1.04279 D26 0.94796 -0.00020 0.00156 -0.00429 -0.00275 0.94521 D27 3.10977 -0.00044 -0.01067 -0.00471 -0.01526 3.09452 D28 -1.09771 0.00033 -0.00229 0.00108 -0.00122 -1.09893 D29 3.10201 0.00000 0.00091 0.00089 0.00178 3.10379 D30 -1.01936 -0.00023 -0.01132 0.00048 -0.01073 -1.03009 D31 1.05634 0.00053 -0.00293 0.00627 0.00331 1.05965 D32 -1.08214 -0.00008 -0.00184 0.00051 -0.00137 -1.08351 D33 1.07967 -0.00031 -0.01407 0.00009 -0.01388 1.06579 D34 -3.12781 0.00046 -0.00569 0.00588 0.00016 -3.12766 D35 -1.16317 -0.00020 -0.00085 -0.00382 -0.00465 -1.16782 D36 3.08765 -0.00031 -0.00101 -0.00654 -0.00753 3.08013 D37 0.96078 -0.00026 0.00086 -0.00549 -0.00463 0.95615 D38 0.99578 0.00011 0.00025 0.00089 0.00113 0.99692 D39 -1.03657 0.00000 0.00009 -0.00183 -0.00175 -1.03832 D40 3.11974 0.00005 0.00196 -0.00078 0.00116 3.12089 D41 3.07914 0.00012 -0.00275 0.00189 -0.00088 3.07826 D42 1.04678 0.00001 -0.00291 -0.00083 -0.00376 1.04302 D43 -1.08010 0.00006 -0.00104 0.00022 -0.00086 -1.08095 D44 -0.94737 0.00020 -0.00159 0.00410 0.00252 -0.94485 D45 -3.10906 0.00043 0.01062 0.00446 0.01495 -3.09410 D46 1.09841 -0.00033 0.00225 -0.00130 0.00096 1.09937 D47 -3.10158 0.00000 -0.00091 -0.00108 -0.00196 -3.10353 D48 1.01992 0.00023 0.01130 -0.00072 0.01048 1.03040 D49 -1.05580 -0.00053 0.00293 -0.00647 -0.00351 -1.05931 D50 1.08263 0.00008 0.00186 -0.00072 0.00117 1.08381 D51 -1.07905 0.00031 0.01406 -0.00036 0.01361 -1.06544 D52 3.12841 -0.00045 0.00569 -0.00611 -0.00038 3.12803 D53 -0.00023 0.00000 0.00001 0.00004 0.00005 -0.00018 D54 -2.10662 0.00022 -0.00049 0.00338 0.00290 -2.10372 D55 2.11406 -0.00015 -0.00325 -0.00135 -0.00460 2.10946 D56 2.10594 -0.00021 0.00054 -0.00318 -0.00265 2.10329 D57 -0.00045 0.00001 0.00004 0.00016 0.00020 -0.00026 D58 -2.06295 -0.00036 -0.00273 -0.00457 -0.00731 -2.07026 D59 -2.11451 0.00015 0.00324 0.00143 0.00467 -2.10984 D60 2.06228 0.00036 0.00274 0.00477 0.00752 2.06980 D61 -0.00022 0.00000 -0.00002 0.00004 0.00002 -0.00020 D62 2.44827 0.00119 0.00404 0.00715 0.01131 2.45958 D63 -1.69161 -0.00109 -0.00818 -0.01036 -0.01860 -1.71022 D64 0.40902 -0.00005 -0.00289 -0.00337 -0.00625 0.40277 D65 -2.44876 -0.00119 -0.00402 -0.00702 -0.01116 -2.45991 D66 1.69116 0.00109 0.00820 0.01047 0.01873 1.70989 D67 -0.40945 0.00005 0.00291 0.00349 0.00638 -0.40307 D68 -0.00040 0.00000 0.00000 0.00016 0.00015 -0.00024 D69 -2.13351 0.00034 0.01350 -0.00068 0.01275 -2.12076 D70 2.13834 -0.00011 0.00725 -0.00716 0.00007 2.13841 D71 2.13254 -0.00034 -0.01350 0.00107 -0.01236 2.12018 D72 -0.00057 0.00000 0.00001 0.00023 0.00024 -0.00033 D73 -2.01191 -0.00045 -0.00624 -0.00624 -0.01244 -2.02435 D74 -2.13937 0.00011 -0.00723 0.00749 0.00028 -2.13908 D75 2.01071 0.00045 0.00628 0.00665 0.01288 2.02359 D76 -0.00063 0.00000 0.00002 0.00018 0.00020 -0.00043 D77 -1.84384 -0.00019 -0.00531 -0.00022 -0.00554 -1.84938 D78 0.24587 -0.00013 -0.00246 -0.00226 -0.00466 0.24120 D79 2.33031 -0.00029 -0.00487 -0.00205 -0.00706 2.32325 D80 1.84484 0.00018 0.00529 -0.00012 0.00518 1.85002 D81 -0.24483 0.00013 0.00242 0.00197 0.00433 -0.24050 D82 -2.32931 0.00028 0.00486 0.00172 0.00672 -2.32259 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.029409 0.001800 NO RMS Displacement 0.007184 0.001200 NO Predicted change in Energy=-3.565582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622153 -0.668409 1.486830 2 6 0 -0.622271 0.669786 1.486205 3 6 0 -0.729341 1.294348 0.112963 4 6 0 -0.729087 -1.294264 0.114171 5 1 0 -0.553426 -1.279359 2.383531 6 1 0 -0.553671 1.281572 2.382347 7 1 0 -0.709644 2.386791 0.146390 8 1 0 -0.709228 -2.386673 0.148618 9 6 0 -2.036861 -0.778762 -0.554843 10 1 0 -2.898374 -1.171759 -0.007943 11 1 0 -2.104634 -1.170404 -1.577553 12 6 0 -2.036929 0.777996 -0.555701 13 1 0 -2.898612 1.171526 -0.009458 14 1 0 -2.104533 1.168468 -1.578869 15 6 0 2.334353 0.000065 0.280894 16 6 0 0.433653 -0.776015 -0.765582 17 6 0 0.433628 0.775484 -0.766136 18 1 0 3.397907 0.000107 0.018792 19 1 0 0.334282 -1.187943 -1.776341 20 1 0 0.334577 1.186688 -1.777227 21 1 0 2.213041 0.000207 1.372420 22 8 0 1.726550 1.143933 -0.286145 23 8 0 1.726785 -1.144052 -0.285890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338196 0.000000 3 C 2.398211 1.512394 0.000000 4 C 1.512389 2.398204 2.588613 0.000000 5 H 1.087224 2.146882 3.436626 2.276197 0.000000 6 H 2.146874 1.087225 2.276209 3.436615 2.560932 7 H 3.337467 2.179643 1.093131 3.681248 4.297658 8 H 2.179638 3.337461 3.681249 1.093132 2.499051 9 C 2.486364 2.874932 2.540347 1.556790 3.329447 10 H 2.769276 3.287007 3.286489 2.176172 3.351046 11 H 3.440957 3.869148 3.290027 2.183895 4.255385 12 C 2.874998 2.486432 1.556765 2.540363 3.882341 13 H 3.287325 2.769563 2.176191 3.286677 4.151281 14 H 3.869119 3.440998 2.183871 3.289877 4.909013 15 C 3.262218 3.262351 3.330104 3.329828 3.794375 16 C 2.489913 2.876780 2.531957 1.547422 3.338352 17 C 2.876692 2.489806 1.547428 2.531937 3.888066 18 H 4.331620 4.331698 4.326443 4.326266 4.779336 19 H 3.439908 3.874321 3.295836 2.171657 4.254517 20 H 3.874376 3.439875 2.171712 3.296042 4.917504 21 H 2.915212 2.915524 3.452340 3.451806 3.211382 22 O 3.456071 2.980436 2.492652 3.483563 4.265888 23 O 2.980987 3.456645 3.483882 2.492774 3.513329 6 7 8 9 10 6 H 0.000000 7 H 2.499068 0.000000 8 H 4.297646 4.773464 0.000000 9 C 3.882256 3.503421 2.200647 0.000000 10 H 4.150898 4.180627 2.508563 1.093504 0.000000 11 H 4.909020 4.191850 2.531034 1.097229 1.758892 12 C 3.329529 2.200645 3.503425 1.556759 2.200835 13 H 3.351356 2.508534 4.180810 2.200837 2.343286 14 H 4.255490 2.531115 4.191673 2.201117 2.928252 15 C 3.794608 3.870461 3.870065 4.518025 5.370106 16 C 3.888179 3.484561 2.176271 2.479488 3.439918 17 C 3.338237 2.176254 3.484556 2.926370 3.933046 18 H 4.779489 4.752317 4.752066 5.520182 6.404463 19 H 4.917484 4.191109 2.496264 2.698483 3.684774 20 H 4.254415 2.496187 4.191338 3.313750 4.375456 21 H 3.211938 3.967495 3.966679 4.731047 5.422681 22 O 3.512720 2.768902 4.311289 4.234645 5.179744 23 O 4.266570 4.311601 2.768946 3.790885 4.633586 11 12 13 14 15 11 H 0.000000 12 C 2.201142 0.000000 13 H 2.928132 1.093501 0.000000 14 H 2.338873 1.097230 1.758870 0.000000 15 C 4.952618 4.518094 5.370340 4.952534 0.000000 16 C 2.694019 2.926222 3.933018 3.299218 2.304360 17 C 3.299643 2.479504 3.439947 2.693925 2.304409 18 H 5.847766 5.520199 6.404622 5.847601 1.095374 19 H 2.447067 3.313234 4.374994 3.396982 3.105457 20 H 3.397867 2.698740 3.684936 2.447230 3.105324 21 H 5.358636 4.731263 5.423152 5.358767 1.098247 22 O 4.658525 3.790823 4.633513 4.043381 1.413999 23 O 4.043372 4.234691 5.180021 4.658169 1.413997 16 17 18 19 20 16 C 0.000000 17 C 1.551499 0.000000 18 H 3.162975 3.162954 0.000000 19 H 1.095989 2.210301 3.744298 0.000000 20 H 2.210304 1.095995 3.744016 2.374631 0.000000 21 H 2.887871 2.888042 1.798949 3.854365 3.854431 22 O 2.363820 1.427513 2.048112 3.097860 2.040280 23 O 1.427496 2.363791 2.048067 2.040204 3.097527 21 22 23 21 H 0.000000 22 O 2.072588 0.000000 23 O 2.072623 2.287985 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 0.629795 0.668661 1.480891 2 6 0 0.629917 -0.669535 1.480494 3 6 0 0.729053 -1.294331 0.106762 4 6 0 0.728792 1.294282 0.107530 5 1 0 0.566248 1.279764 2.377870 6 1 0 0.566500 -1.281168 2.377121 7 1 0 0.709555 -2.386767 0.140489 8 1 0 0.709126 2.386697 0.141905 9 6 0 2.032681 0.778672 -0.568942 10 1 0 2.897338 1.171766 -0.027097 11 1 0 2.094540 1.170139 -1.592093 12 6 0 2.032752 -0.778087 -0.569534 13 1 0 2.897580 -1.171519 -0.028213 14 1 0 2.094444 -1.168734 -1.593010 15 6 0 -2.333627 -0.000032 0.292174 16 6 0 -0.439010 0.775878 -0.765401 17 6 0 -0.438980 -0.775621 -0.765690 18 1 0 -3.398678 -0.000123 0.036224 19 1 0 -0.345484 1.187633 -1.776787 20 1 0 -0.345772 -1.186997 -1.777266 21 1 0 -2.206009 0.000013 1.382981 22 8 0 -1.729104 -1.143994 -0.278172 23 8 0 -1.729350 1.143991 -0.278307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388060 1.1641707 1.0614211 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1274354072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000104 0.000032 Ang= 0.02 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=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585670626 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000143511 -0.001032965 -0.000236928 2 6 -0.000160795 0.001035000 -0.000234493 3 6 -0.000274383 -0.000621284 0.000770133 4 6 -0.000293252 0.000618779 0.000770519 5 1 0.000026035 0.000410790 -0.000177803 6 1 0.000026394 -0.000410256 -0.000179138 7 1 0.000007338 0.000483131 0.000034376 8 1 0.000009897 -0.000482882 0.000033208 9 6 0.000018414 0.000316636 -0.000024081 10 1 -0.000452945 0.000082873 0.000170622 11 1 -0.000016970 0.000055912 -0.000168815 12 6 0.000010903 -0.000323159 -0.000028887 13 1 -0.000453133 -0.000082538 0.000174216 14 1 -0.000014778 -0.000053486 -0.000168325 15 6 0.000223669 -0.000002130 -0.000781219 16 6 0.001290931 -0.001171988 0.000402537 17 6 0.001289508 0.001178990 0.000413316 18 1 0.000702665 0.000001139 -0.000119782 19 1 0.000096999 -0.000153434 -0.000569230 20 1 0.000098042 0.000153091 -0.000567419 21 1 0.000111083 -0.000001281 0.000759582 22 8 -0.001050156 -0.000982580 -0.000143749 23 8 -0.001051955 0.000981640 -0.000128640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290931 RMS 0.000526248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835313 RMS 0.000253584 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 8.4853D-01 2.5752D-01 Trust test= 1.06D+00 RLast= 8.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01162 0.01269 0.01619 Eigenvalues --- 0.01843 0.01963 0.02916 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04622 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06948 Eigenvalues --- 0.07466 0.07569 0.07740 0.07810 0.08302 Eigenvalues --- 0.08388 0.08820 0.09075 0.09860 0.10130 Eigenvalues --- 0.11742 0.12149 0.12374 0.14941 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23413 0.24229 Eigenvalues --- 0.25547 0.25595 0.27295 0.27641 0.28060 Eigenvalues --- 0.30075 0.32566 0.32897 0.33014 0.33086 Eigenvalues --- 0.33185 0.33204 0.33342 0.33365 0.33849 Eigenvalues --- 0.34076 0.35489 0.35893 0.36216 0.36486 Eigenvalues --- 0.37854 0.39045 0.51522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.19362175D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07484 -0.07484 Iteration 1 RMS(Cart)= 0.00574265 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52882 0.00035 0.00033 0.00049 0.00082 2.52964 R2 2.85800 -0.00050 -0.00016 -0.00171 -0.00187 2.85614 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R4 2.85801 -0.00050 -0.00015 -0.00172 -0.00188 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R6 2.06572 0.00048 -0.00003 0.00126 0.00123 2.06695 R7 2.94186 0.00045 0.00000 0.00168 0.00168 2.94354 R8 2.92421 0.00083 -0.00007 0.00326 0.00320 2.92741 R9 2.06572 0.00048 -0.00003 0.00125 0.00123 2.06695 R10 2.94191 0.00045 -0.00002 0.00166 0.00165 2.94355 R11 2.92420 0.00084 -0.00006 0.00326 0.00321 2.92741 R12 2.06642 0.00041 -0.00022 0.00113 0.00091 2.06734 R13 2.07346 0.00014 -0.00009 0.00034 0.00026 2.07372 R14 2.94185 -0.00028 0.00037 -0.00134 -0.00096 2.94089 R15 2.06642 0.00041 -0.00022 0.00114 0.00092 2.06733 R16 2.07346 0.00014 -0.00009 0.00034 0.00025 2.07372 R17 2.06996 0.00071 0.00037 0.00206 0.00243 2.07238 R18 2.07539 0.00074 0.00054 0.00217 0.00271 2.07810 R19 2.67207 -0.00006 -0.00113 -0.00043 -0.00156 2.67051 R20 2.67207 -0.00007 -0.00113 -0.00044 -0.00157 2.67050 R21 2.93191 0.00062 0.00018 0.00267 0.00285 2.93476 R22 2.07112 0.00057 0.00007 0.00160 0.00167 2.07279 R23 2.69758 -0.00072 -0.00117 -0.00200 -0.00317 2.69441 R24 2.07113 0.00057 0.00008 0.00159 0.00167 2.07280 R25 2.69761 -0.00072 -0.00117 -0.00201 -0.00319 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16799 -0.00028 -0.00096 -0.00191 -0.00287 2.16513 A3 2.11822 0.00021 0.00083 0.00181 0.00264 2.12086 A4 1.99697 0.00007 0.00014 0.00009 0.00023 1.99720 A5 2.16798 -0.00028 -0.00096 -0.00189 -0.00286 2.16512 A6 2.11823 0.00021 0.00083 0.00180 0.00263 2.12086 A7 1.96455 0.00001 0.00025 -0.00035 -0.00011 1.96444 A8 1.88861 -0.00017 0.00018 -0.00059 -0.00041 1.88820 A9 1.90092 0.00010 -0.00009 0.00045 0.00036 1.90128 A10 1.93879 0.00006 -0.00002 -0.00021 -0.00023 1.93856 A11 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A12 1.85046 0.00010 -0.00050 0.00114 0.00063 1.85109 A13 1.96455 0.00001 0.00025 -0.00034 -0.00009 1.96446 A14 1.88852 -0.00017 0.00018 -0.00053 -0.00035 1.88817 A15 1.90105 0.00010 -0.00010 0.00038 0.00029 1.90134 A16 1.93876 0.00006 -0.00001 -0.00019 -0.00020 1.93856 A17 1.91660 -0.00010 0.00013 -0.00037 -0.00023 1.91637 A18 1.85042 0.00010 -0.00050 0.00114 0.00064 1.85106 A19 1.90487 0.00016 -0.00026 0.00208 0.00183 1.90669 A20 1.91160 0.00001 -0.00029 0.00045 0.00016 1.91176 A21 1.90859 0.00005 0.00010 -0.00004 0.00006 1.90865 A22 1.86421 0.00004 0.00044 0.00047 0.00091 1.86512 A23 1.93867 -0.00022 0.00008 -0.00193 -0.00185 1.93682 A24 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A25 1.90859 0.00005 0.00009 -0.00004 0.00005 1.90865 A26 1.90493 0.00016 -0.00026 0.00206 0.00180 1.90672 A27 1.91160 0.00000 -0.00029 0.00043 0.00014 1.91174 A28 1.93868 -0.00022 0.00008 -0.00194 -0.00185 1.93682 A29 1.93520 -0.00003 -0.00008 -0.00092 -0.00101 1.93419 A30 1.86418 0.00004 0.00045 0.00050 0.00094 1.86512 A31 1.92311 -0.00013 -0.00236 -0.00159 -0.00395 1.91915 A32 1.89798 0.00026 0.00066 0.00129 0.00196 1.89993 A33 1.89792 0.00026 0.00067 0.00131 0.00197 1.89989 A34 1.92941 0.00011 0.00040 0.00008 0.00049 1.92990 A35 1.92946 0.00011 0.00040 0.00006 0.00047 1.92994 A36 1.88506 -0.00061 0.00031 -0.00109 -0.00081 1.88425 A37 1.91251 -0.00016 0.00014 -0.00096 -0.00082 1.91169 A38 1.90743 0.00001 -0.00053 0.00030 -0.00024 1.90719 A39 1.98590 0.00043 0.00001 0.00313 0.00315 1.98905 A40 1.95575 0.00007 -0.00054 -0.00079 -0.00133 1.95443 A41 1.83170 -0.00025 -0.00018 -0.00077 -0.00096 1.83074 A42 1.87040 -0.00010 0.00111 -0.00093 0.00018 1.87058 A43 1.91253 -0.00016 0.00014 -0.00096 -0.00082 1.91170 A44 1.90749 0.00001 -0.00053 0.00029 -0.00025 1.90724 A45 1.98573 0.00043 0.00002 0.00320 0.00322 1.98895 A46 1.95575 0.00007 -0.00054 -0.00081 -0.00135 1.95441 A47 1.83172 -0.00025 -0.00017 -0.00078 -0.00097 1.83075 A48 1.87047 -0.00010 0.00111 -0.00096 0.00015 1.87062 A49 1.89163 0.00062 0.00014 0.00435 0.00446 1.89609 A50 1.89159 0.00062 0.00015 0.00436 0.00448 1.89607 D1 0.00002 0.00000 0.00001 -0.00011 -0.00010 -0.00008 D2 3.14026 -0.00001 0.00007 0.00132 0.00139 -3.14154 D3 -3.14026 0.00001 -0.00006 -0.00138 -0.00144 3.14148 D4 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D5 3.12469 0.00003 0.00006 0.00053 0.00059 3.12528 D6 -1.00932 -0.00001 0.00034 -0.00031 0.00002 -1.00929 D7 0.99478 0.00008 -0.00021 0.00095 0.00074 0.99553 D8 -0.01818 0.00002 0.00012 0.00177 0.00189 -0.01629 D9 2.13101 -0.00002 0.00040 0.00092 0.00132 2.13233 D10 -2.14808 0.00007 -0.00014 0.00218 0.00204 -2.14604 D11 -3.12465 -0.00003 -0.00009 -0.00044 -0.00053 -3.12518 D12 1.00924 0.00001 -0.00035 0.00048 0.00013 1.00937 D13 -0.99488 -0.00008 0.00019 -0.00078 -0.00058 -0.99546 D14 0.01825 -0.00002 -0.00014 -0.00182 -0.00196 0.01628 D15 -2.13104 0.00002 -0.00041 -0.00089 -0.00131 -2.13235 D16 2.14802 -0.00007 0.00014 -0.00216 -0.00202 2.14600 D17 -0.95588 0.00001 0.00035 -0.00033 0.00002 -0.95586 D18 1.16814 -0.00012 0.00034 -0.00145 -0.00110 1.16704 D19 -3.07981 0.00001 0.00057 0.00057 0.00114 -3.07868 D20 -3.12071 0.00008 -0.00007 0.00066 0.00059 -3.12012 D21 -0.99668 -0.00006 -0.00008 -0.00045 -0.00053 -0.99721 D22 1.03855 0.00008 0.00015 0.00156 0.00171 1.04026 D23 1.08114 0.00010 0.00007 0.00049 0.00056 1.08170 D24 -3.07803 -0.00004 0.00006 -0.00063 -0.00056 -3.07859 D25 -1.04279 0.00010 0.00029 0.00139 0.00168 -1.04112 D26 0.94521 -0.00005 -0.00021 0.00020 -0.00001 0.94521 D27 3.09452 -0.00006 -0.00114 -0.00124 -0.00238 3.09214 D28 -1.09893 0.00010 -0.00009 -0.00017 -0.00025 -1.09918 D29 3.10379 -0.00004 0.00013 -0.00016 -0.00003 3.10376 D30 -1.03009 -0.00005 -0.00080 -0.00160 -0.00240 -1.03249 D31 1.05965 0.00012 0.00025 -0.00053 -0.00027 1.05937 D32 -1.08351 0.00004 -0.00010 0.00007 -0.00004 -1.08354 D33 1.06579 0.00003 -0.00104 -0.00137 -0.00241 1.06338 D34 -3.12766 0.00019 0.00001 -0.00030 -0.00028 -3.12793 D35 -1.16782 0.00012 -0.00035 0.00132 0.00097 -1.16685 D36 3.08013 -0.00002 -0.00056 -0.00069 -0.00126 3.07887 D37 0.95615 -0.00001 -0.00035 0.00022 -0.00013 0.95603 D38 0.99692 0.00006 0.00008 0.00040 0.00049 0.99740 D39 -1.03832 -0.00008 -0.00013 -0.00161 -0.00174 -1.04006 D40 3.12089 -0.00008 0.00009 -0.00070 -0.00061 3.12028 D41 3.07826 0.00004 -0.00007 0.00054 0.00048 3.07874 D42 1.04302 -0.00010 -0.00028 -0.00147 -0.00175 1.04127 D43 -1.08095 -0.00010 -0.00006 -0.00055 -0.00062 -1.08157 D44 -0.94485 0.00005 0.00019 -0.00029 -0.00010 -0.94496 D45 -3.09410 0.00006 0.00112 0.00111 0.00223 -3.09187 D46 1.09937 -0.00010 0.00007 0.00003 0.00010 1.09947 D47 -3.10353 0.00004 -0.00015 0.00011 -0.00003 -3.10356 D48 1.03040 0.00005 0.00078 0.00152 0.00231 1.03271 D49 -1.05931 -0.00012 -0.00026 0.00044 0.00017 -1.05914 D50 1.08381 -0.00004 0.00009 -0.00012 -0.00003 1.08378 D51 -1.06544 -0.00003 0.00102 0.00129 0.00230 -1.06314 D52 3.12803 -0.00019 -0.00003 0.00021 0.00017 3.12820 D53 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00012 D54 -2.10372 -0.00009 0.00022 -0.00126 -0.00104 -2.10476 D55 2.10946 0.00002 -0.00034 -0.00003 -0.00038 2.10909 D56 2.10329 0.00009 -0.00020 0.00139 0.00119 2.10448 D57 -0.00026 0.00000 0.00001 0.00008 0.00009 -0.00016 D58 -2.07026 0.00011 -0.00055 0.00131 0.00076 -2.06950 D59 -2.10984 -0.00002 0.00035 0.00012 0.00047 -2.10937 D60 2.06980 -0.00011 0.00056 -0.00119 -0.00063 2.06918 D61 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D62 2.45958 -0.00016 0.00085 -0.01132 -0.01047 2.44910 D63 -1.71022 -0.00009 -0.00139 -0.01241 -0.01380 -1.72402 D64 0.40277 -0.00028 -0.00047 -0.01297 -0.01344 0.38933 D65 -2.45991 0.00016 -0.00083 0.01142 0.01058 -2.44933 D66 1.70989 0.00009 0.00140 0.01251 0.01391 1.72380 D67 -0.40307 0.00028 0.00048 0.01306 0.01354 -0.38953 D68 -0.00024 0.00000 0.00001 0.00005 0.00006 -0.00018 D69 -2.12076 0.00005 0.00095 0.00088 0.00184 -2.11892 D70 2.13841 0.00028 0.00001 0.00288 0.00289 2.14130 D71 2.12018 -0.00005 -0.00092 -0.00076 -0.00169 2.11850 D72 -0.00033 0.00000 0.00002 0.00007 0.00009 -0.00024 D73 -2.02435 0.00023 -0.00093 0.00207 0.00114 -2.02321 D74 -2.13908 -0.00028 0.00002 -0.00270 -0.00268 -2.14176 D75 2.02359 -0.00023 0.00096 -0.00186 -0.00090 2.02269 D76 -0.00043 0.00000 0.00002 0.00013 0.00015 -0.00028 D77 -1.84938 0.00004 -0.00041 -0.00753 -0.00795 -1.85733 D78 0.24120 -0.00008 -0.00035 -0.00748 -0.00783 0.23337 D79 2.32325 -0.00017 -0.00053 -0.00922 -0.00976 2.31349 D80 1.85002 -0.00005 0.00039 0.00736 0.00775 1.85777 D81 -0.24050 0.00007 0.00032 0.00726 0.00760 -0.23290 D82 -2.32259 0.00017 0.00050 0.00905 0.00956 -2.31303 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.045314 0.001800 NO RMS Displacement 0.005742 0.001200 NO Predicted change in Energy=-3.063915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628304 -0.668640 1.488177 2 6 0 -0.628466 0.669988 1.487563 3 6 0 -0.731768 1.294462 0.115086 4 6 0 -0.731564 -1.294394 0.116278 5 1 0 -0.560585 -1.276767 2.386339 6 1 0 -0.560875 1.278953 2.385167 7 1 0 -0.712686 2.387550 0.149007 8 1 0 -0.712312 -2.387449 0.151186 9 6 0 -2.038441 -0.778496 -0.556205 10 1 0 -2.902872 -1.169794 -0.011731 11 1 0 -2.103377 -1.169100 -1.579641 12 6 0 -2.038510 0.777753 -0.557017 13 1 0 -2.903062 1.169547 -0.013094 14 1 0 -2.103316 1.167272 -1.580875 15 6 0 2.342592 0.000092 0.275802 16 6 0 0.435186 -0.776788 -0.761529 17 6 0 0.435156 0.776217 -0.762115 18 1 0 3.404556 0.000085 0.002140 19 1 0 0.336673 -1.187721 -1.773735 20 1 0 0.336870 1.186362 -1.774667 21 1 0 2.237020 0.000342 1.370405 22 8 0 1.726960 1.142913 -0.282780 23 8 0 1.727135 -1.143056 -0.282287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338628 0.000000 3 C 2.397885 1.511401 0.000000 4 C 1.511402 2.397884 2.588856 0.000000 5 H 1.086784 2.145288 3.434984 2.276558 0.000000 6 H 2.145287 1.086785 2.276558 3.434983 2.555721 7 H 3.337783 2.179185 1.093781 3.682138 4.296046 8 H 2.179199 3.337792 3.682139 1.093782 2.500508 9 C 2.485971 2.874565 2.540705 1.557662 3.330300 10 H 2.770296 3.287188 3.286690 2.178645 3.353877 11 H 3.440612 3.868507 3.289764 2.184883 4.256853 12 C 2.874639 2.485989 1.557653 2.540714 3.881837 13 H 3.287441 2.770436 2.178658 3.286814 4.150775 14 H 3.868502 3.440608 2.184857 3.289655 4.908373 15 C 3.277694 3.277852 3.339597 3.339397 3.809615 16 C 2.490760 2.878009 2.533833 1.549118 3.339253 17 C 2.877911 2.490708 1.549119 2.533819 3.888317 18 H 4.349651 4.349773 4.335591 4.335458 4.799698 19 H 3.441032 3.875390 3.297036 2.173629 4.256667 20 H 3.875402 3.441026 2.173669 3.297176 4.917967 21 H 2.944739 2.945024 3.473367 3.472991 3.238784 22 O 3.459087 2.984260 2.495317 3.484831 4.267541 23 O 2.984578 3.459531 3.485054 2.495388 3.517543 6 7 8 9 10 6 H 0.000000 7 H 2.500490 0.000000 8 H 4.296057 4.775000 0.000000 9 C 3.881749 3.504112 2.201760 0.000000 10 H 4.150474 4.180604 2.511530 1.093987 0.000000 11 H 4.908359 4.191898 2.532825 1.097365 1.759982 12 C 3.330323 2.201755 3.504120 1.556250 2.199409 13 H 3.354023 2.511484 4.180741 2.199412 2.339341 14 H 4.256887 2.532867 4.191774 2.200039 2.926325 15 C 3.809860 3.879531 3.879216 4.526796 5.382026 16 C 3.888433 3.487080 2.178079 2.482134 3.443731 17 C 3.339193 2.178091 3.487060 2.928859 3.936048 18 H 4.799893 4.761644 4.761422 5.526677 6.415019 19 H 4.917982 4.192930 2.499008 2.700187 3.687769 20 H 4.256611 2.498988 4.193068 3.314727 4.376682 21 H 3.239261 3.986396 3.985800 4.753734 5.449589 22 O 3.517192 2.772623 4.312984 4.236132 5.182415 23 O 4.268071 4.313227 2.772601 3.793085 4.637983 11 12 13 14 15 11 H 0.000000 12 C 2.200046 0.000000 13 H 2.926232 1.093986 0.000000 14 H 2.336372 1.097365 1.759981 0.000000 15 C 4.957451 4.526853 5.382190 4.957384 0.000000 16 C 2.695833 2.928753 3.936022 3.300710 2.306035 17 C 3.301024 2.482154 3.443754 2.695762 2.306069 18 H 5.848620 5.526698 6.415132 5.848497 1.096658 19 H 2.447829 3.314361 4.376352 3.396577 3.104064 20 H 3.397211 2.700381 3.687896 2.447943 3.103962 21 H 5.376748 4.753891 5.449914 5.376830 1.099683 22 O 4.658190 3.793060 4.637946 4.044336 1.413173 23 O 4.044333 4.236161 5.182598 4.657929 1.413166 16 17 18 19 20 16 C 0.000000 17 C 1.553006 0.000000 18 H 3.162892 3.162879 0.000000 19 H 1.096874 2.211364 3.738519 0.000000 20 H 2.211351 1.096878 3.738315 2.374084 0.000000 21 H 2.897531 2.897644 1.798692 3.861144 3.861178 22 O 2.362866 1.425827 2.049772 3.096401 2.039599 23 O 1.425819 2.362849 2.049734 2.039558 3.096163 21 22 23 21 H 0.000000 22 O 2.073320 0.000000 23 O 2.073339 2.285969 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 0.636663 0.668995 1.480602 2 6 0 0.636822 -0.669632 1.480316 3 6 0 0.731076 -1.294444 0.107341 4 6 0 0.730879 1.294412 0.107899 5 1 0 0.574865 1.277344 2.379041 6 1 0 0.575149 -1.278377 2.378496 7 1 0 0.712219 -2.387524 0.141656 8 1 0 0.711857 2.387476 0.142665 9 6 0 2.033295 0.778348 -0.573056 10 1 0 2.901296 1.169778 -0.034387 11 1 0 2.091485 1.168700 -1.596994 12 6 0 2.033360 -0.777901 -0.573486 13 1 0 2.901478 -1.169563 -0.035177 14 1 0 2.091417 -1.167672 -1.597652 15 6 0 -2.342158 -0.000031 0.287998 16 6 0 -0.441630 0.776592 -0.762072 17 6 0 -0.441604 -0.776413 -0.762276 18 1 0 -3.405903 -0.000090 0.021341 19 1 0 -0.349792 1.187276 -1.775007 20 1 0 -0.349993 -1.186807 -1.775353 21 1 0 -2.229375 -0.000012 1.381882 22 8 0 -1.730220 -1.142990 -0.274348 23 8 0 -1.730394 1.142979 -0.274416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401103 1.1612115 1.0588900 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8123650119 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000671 0.000004 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701019 A.U. after 10 cycles NFock= 10 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 0.000126418 -0.000147091 -0.000076286 2 6 0.000132533 0.000146862 -0.000075138 3 6 -0.000093067 0.000002454 0.000343776 4 6 -0.000092343 -0.000004272 0.000341626 5 1 -0.000003056 0.000025145 -0.000075099 6 1 -0.000002617 -0.000025527 -0.000075677 7 1 -0.000004383 0.000091041 -0.000029504 8 1 -0.000005117 -0.000090614 -0.000027930 9 6 0.000247757 0.000136599 -0.000053959 10 1 -0.000017675 -0.000070319 0.000042849 11 1 -0.000036600 -0.000047178 -0.000024970 12 6 0.000248545 -0.000139110 -0.000057214 13 1 -0.000017840 0.000070858 0.000043445 14 1 -0.000038164 0.000047793 -0.000025350 15 6 0.000248194 0.000000317 0.000261246 16 6 0.000247260 -0.000262182 -0.000244517 17 6 0.000247041 0.000265022 -0.000241989 18 1 -0.000058903 0.000001185 -0.000267976 19 1 0.000014391 -0.000032364 -0.000068611 20 1 0.000013131 0.000034061 -0.000066884 21 1 -0.000110610 -0.000000630 0.000057288 22 8 -0.000521078 0.000189632 0.000157123 23 8 -0.000523816 -0.000191683 0.000163751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523816 RMS 0.000163452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383190 RMS 0.000087655 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.04D-05 DEPred=-3.06D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2502D-01 Trust test= 9.92D-01 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01047 0.01163 0.01620 Eigenvalues --- 0.01839 0.01965 0.03035 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04606 0.04834 0.04886 Eigenvalues --- 0.04944 0.05004 0.05548 0.06534 0.06857 Eigenvalues --- 0.07466 0.07565 0.07737 0.07815 0.08221 Eigenvalues --- 0.08376 0.08839 0.09662 0.10132 0.10209 Eigenvalues --- 0.11744 0.12147 0.12397 0.15068 0.16000 Eigenvalues --- 0.16865 0.18519 0.21748 0.23573 0.24238 Eigenvalues --- 0.25351 0.25548 0.27292 0.28062 0.28744 Eigenvalues --- 0.29808 0.32492 0.32897 0.33014 0.33082 Eigenvalues --- 0.33195 0.33205 0.33335 0.33365 0.33762 Eigenvalues --- 0.33935 0.34898 0.35913 0.36216 0.36249 Eigenvalues --- 0.37246 0.39072 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.96712118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98581 0.03371 -0.01953 Iteration 1 RMS(Cart)= 0.00125631 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52964 0.00014 0.00007 0.00019 0.00027 2.52991 R2 2.85614 -0.00012 -0.00001 -0.00064 -0.00066 2.85548 R3 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 -0.00001 -0.00064 -0.00066 2.85548 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R6 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R7 2.94354 -0.00011 -0.00002 -0.00025 -0.00027 2.94327 R8 2.92741 -0.00010 -0.00006 0.00026 0.00019 2.92760 R9 2.06695 0.00009 -0.00002 0.00035 0.00033 2.06727 R10 2.94355 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R11 2.92741 -0.00010 -0.00006 0.00026 0.00020 2.92761 R12 2.06734 0.00006 -0.00007 0.00031 0.00024 2.06758 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.94089 0.00007 0.00011 -0.00034 -0.00023 2.94065 R15 2.06733 0.00006 -0.00007 0.00031 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00013 2.07384 R17 2.07238 0.00001 0.00006 0.00025 0.00031 2.07269 R18 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R19 2.67051 0.00021 -0.00027 0.00042 0.00014 2.67065 R20 2.67050 0.00021 -0.00027 0.00042 0.00014 2.67064 R21 2.93476 0.00025 0.00001 0.00175 0.00176 2.93652 R22 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R23 2.69441 -0.00038 -0.00026 -0.00111 -0.00137 2.69304 R24 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R25 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69305 A1 1.99720 0.00003 0.00003 0.00020 0.00023 1.99742 A2 2.16513 0.00001 -0.00021 -0.00024 -0.00045 2.16468 A3 2.12086 -0.00004 0.00018 0.00004 0.00022 2.12108 A4 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A5 2.16512 0.00001 -0.00021 -0.00023 -0.00044 2.16468 A6 2.12086 -0.00004 0.00018 0.00004 0.00022 2.12108 A7 1.96444 0.00001 0.00007 0.00028 0.00034 1.96479 A8 1.88820 0.00005 0.00005 0.00070 0.00076 1.88896 A9 1.90128 -0.00006 -0.00003 -0.00082 -0.00085 1.90043 A10 1.93856 0.00003 0.00000 -0.00001 -0.00002 1.93854 A11 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A12 1.85109 -0.00006 -0.00014 -0.00008 -0.00022 1.85087 A13 1.96446 0.00001 0.00007 0.00027 0.00034 1.96480 A14 1.88817 0.00005 0.00005 0.00071 0.00076 1.88893 A15 1.90134 -0.00006 -0.00003 -0.00083 -0.00086 1.90048 A16 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93854 A17 1.91637 0.00002 0.00004 -0.00009 -0.00006 1.91631 A18 1.85106 -0.00006 -0.00014 -0.00007 -0.00021 1.85085 A19 1.90669 -0.00006 -0.00009 -0.00029 -0.00039 1.90631 A20 1.91176 0.00000 -0.00008 0.00022 0.00014 1.91191 A21 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A22 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A23 1.93682 0.00000 0.00005 -0.00009 -0.00005 1.93677 A24 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A25 1.90865 0.00003 0.00002 0.00022 0.00024 1.90889 A26 1.90672 -0.00006 -0.00009 -0.00030 -0.00040 1.90633 A27 1.91174 0.00000 -0.00008 0.00022 0.00015 1.91189 A28 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93678 A29 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A30 1.86512 -0.00001 0.00010 -0.00027 -0.00016 1.86496 A31 1.91915 0.00019 -0.00056 0.00142 0.00086 1.92001 A32 1.89993 -0.00009 0.00015 -0.00087 -0.00072 1.89921 A33 1.89989 -0.00009 0.00015 -0.00085 -0.00070 1.89919 A34 1.92990 -0.00005 0.00010 -0.00013 -0.00004 1.92987 A35 1.92994 -0.00005 0.00010 -0.00014 -0.00004 1.92989 A36 1.88425 0.00009 0.00009 0.00053 0.00061 1.88486 A37 1.91169 0.00000 0.00005 -0.00022 -0.00018 1.91151 A38 1.90719 0.00009 -0.00013 0.00093 0.00079 1.90798 A39 1.98905 -0.00024 -0.00004 -0.00206 -0.00210 1.98695 A40 1.95443 -0.00002 -0.00012 0.00061 0.00048 1.95491 A41 1.83074 0.00008 -0.00003 0.00007 0.00003 1.83077 A42 1.87058 0.00008 0.00029 0.00066 0.00095 1.87153 A43 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A44 1.90724 0.00009 -0.00013 0.00091 0.00078 1.90802 A45 1.98895 -0.00023 -0.00004 -0.00203 -0.00207 1.98688 A46 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A47 1.83075 0.00008 -0.00003 0.00006 0.00002 1.83078 A48 1.87062 0.00008 0.00029 0.00065 0.00094 1.87156 A49 1.89609 -0.00012 -0.00003 0.00092 0.00089 1.89699 A50 1.89607 -0.00012 -0.00003 0.00093 0.00090 1.89697 D1 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D2 -3.14154 -0.00004 0.00000 0.00000 0.00000 -3.14154 D3 3.14148 0.00004 0.00000 0.00005 0.00005 3.14153 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 3.12528 0.00001 0.00001 0.00023 0.00023 3.12551 D6 -1.00929 0.00010 0.00009 0.00089 0.00098 -1.00831 D7 0.99553 0.00003 -0.00006 0.00075 0.00069 0.99622 D8 -0.01629 -0.00002 0.00001 0.00024 0.00024 -0.01604 D9 2.13233 0.00006 0.00009 0.00091 0.00099 2.13332 D10 -2.14604 -0.00001 -0.00007 0.00077 0.00070 -2.14534 D11 -3.12518 -0.00002 -0.00001 -0.00030 -0.00032 -3.12550 D12 1.00937 -0.00010 -0.00009 -0.00097 -0.00106 1.00831 D13 -0.99546 -0.00003 0.00006 -0.00082 -0.00076 -0.99623 D14 0.01628 0.00002 -0.00001 -0.00025 -0.00026 0.01603 D15 -2.13235 -0.00006 -0.00009 -0.00091 -0.00100 -2.13335 D16 2.14600 0.00000 0.00006 -0.00077 -0.00070 2.14530 D17 -0.95586 0.00009 0.00009 0.00082 0.00091 -0.95496 D18 1.16704 0.00008 0.00011 0.00065 0.00075 1.16779 D19 -3.07868 0.00003 0.00013 0.00028 0.00041 -3.07827 D20 -3.12012 0.00002 -0.00003 0.00000 -0.00003 -3.12015 D21 -0.99721 0.00000 -0.00001 -0.00018 -0.00019 -0.99740 D22 1.04026 -0.00004 0.00001 -0.00055 -0.00053 1.03973 D23 1.08170 0.00002 0.00001 0.00017 0.00018 1.08188 D24 -3.07859 0.00000 0.00002 0.00000 0.00003 -3.07856 D25 -1.04112 -0.00004 0.00005 -0.00037 -0.00032 -1.04143 D26 0.94521 0.00001 -0.00005 0.00043 0.00037 0.94558 D27 3.09214 0.00004 -0.00026 0.00163 0.00137 3.09351 D28 -1.09918 0.00005 -0.00002 0.00178 0.00176 -1.09742 D29 3.10376 0.00000 0.00004 0.00017 0.00020 3.10397 D30 -1.03249 0.00003 -0.00018 0.00138 0.00120 -1.03129 D31 1.05937 0.00004 0.00007 0.00152 0.00159 1.06096 D32 -1.08354 0.00001 -0.00003 0.00005 0.00002 -1.08352 D33 1.06338 0.00004 -0.00024 0.00126 0.00102 1.06441 D34 -3.12793 0.00005 0.00001 0.00140 0.00141 -3.12653 D35 -1.16685 -0.00008 -0.00010 -0.00071 -0.00082 -1.16766 D36 3.07887 -0.00003 -0.00013 -0.00035 -0.00048 3.07839 D37 0.95603 -0.00009 -0.00009 -0.00088 -0.00097 0.95506 D38 0.99740 0.00000 0.00002 0.00011 0.00012 0.99752 D39 -1.04006 0.00004 -0.00001 0.00047 0.00046 -1.03961 D40 3.12028 -0.00002 0.00003 -0.00006 -0.00003 3.12025 D41 3.07874 0.00000 -0.00002 -0.00006 -0.00008 3.07866 D42 1.04127 0.00004 -0.00005 0.00030 0.00026 1.04153 D43 -1.08157 -0.00002 -0.00001 -0.00022 -0.00023 -1.08180 D44 -0.94496 -0.00001 0.00005 -0.00052 -0.00047 -0.94542 D45 -3.09187 -0.00004 0.00026 -0.00173 -0.00147 -3.09334 D46 1.09947 -0.00005 0.00002 -0.00188 -0.00186 1.09761 D47 -3.10356 0.00000 -0.00004 -0.00024 -0.00028 -3.10384 D48 1.03271 -0.00003 0.00017 -0.00145 -0.00128 1.03142 D49 -1.05914 -0.00004 -0.00007 -0.00160 -0.00167 -1.06081 D50 1.08378 -0.00001 0.00002 -0.00014 -0.00012 1.08366 D51 -1.06314 -0.00004 0.00023 -0.00135 -0.00112 -1.06426 D52 3.12820 -0.00005 -0.00001 -0.00150 -0.00151 3.12669 D53 -0.00012 0.00000 0.00000 0.00005 0.00005 -0.00007 D54 -2.10476 0.00005 0.00007 0.00035 0.00042 -2.10434 D55 2.10909 0.00004 -0.00008 0.00061 0.00052 2.10961 D56 2.10448 -0.00005 -0.00007 -0.00024 -0.00031 2.10417 D57 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D58 -2.06950 -0.00001 -0.00015 0.00032 0.00016 -2.06934 D59 -2.10937 -0.00004 0.00008 -0.00049 -0.00041 -2.10978 D60 2.06918 0.00001 0.00016 -0.00019 -0.00004 2.06914 D61 -0.00016 0.00000 0.00000 0.00006 0.00006 -0.00010 D62 2.44910 -0.00015 0.00037 -0.00668 -0.00631 2.44279 D63 -1.72402 -0.00001 -0.00017 -0.00557 -0.00573 -1.72975 D64 0.38933 -0.00005 0.00007 -0.00549 -0.00542 0.38391 D65 -2.44933 0.00016 -0.00037 0.00676 0.00639 -2.44294 D66 1.72380 0.00001 0.00017 0.00564 0.00581 1.72961 D67 -0.38953 0.00005 -0.00007 0.00556 0.00549 -0.38403 D68 -0.00018 0.00000 0.00000 0.00007 0.00008 -0.00011 D69 -2.11892 -0.00010 0.00022 -0.00133 -0.00111 -2.12003 D70 2.14130 -0.00023 -0.00004 -0.00243 -0.00247 2.13882 D71 2.11850 0.00010 -0.00022 0.00149 0.00128 2.11977 D72 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00015 D73 -2.02321 -0.00013 -0.00026 -0.00101 -0.00127 -2.02448 D74 -2.14176 0.00023 0.00004 0.00261 0.00265 -2.13911 D75 2.02269 0.00013 0.00026 0.00121 0.00147 2.02416 D76 -0.00028 0.00000 0.00000 0.00010 0.00011 -0.00018 D77 -1.85733 0.00004 0.00000 -0.00198 -0.00197 -1.85931 D78 0.23337 -0.00004 0.00002 -0.00336 -0.00334 0.23003 D79 2.31349 0.00001 0.00000 -0.00232 -0.00232 2.31117 D80 1.85777 -0.00004 -0.00001 0.00181 0.00180 1.85957 D81 -0.23290 0.00004 -0.00002 0.00319 0.00317 -0.22973 D82 -2.31303 -0.00002 0.00000 0.00215 0.00215 -2.31088 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005930 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-4.996985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627422 -0.668733 1.487510 2 6 0 -0.627517 0.670037 1.486901 3 6 0 -0.732185 1.294688 0.114991 4 6 0 -0.732028 -1.294644 0.116169 5 1 0 -0.558830 -1.276389 2.385759 6 1 0 -0.559001 1.278518 2.384596 7 1 0 -0.713341 2.387957 0.148800 8 1 0 -0.713042 -2.387880 0.150959 9 6 0 -2.038446 -0.778427 -0.556608 10 1 0 -2.902979 -1.169736 -0.012048 11 1 0 -2.103516 -1.169229 -1.580030 12 6 0 -2.038512 0.777700 -0.557372 13 1 0 -2.903129 1.169477 -0.013285 14 1 0 -2.103512 1.167486 -1.581187 15 6 0 2.341774 0.000133 0.276904 16 6 0 0.434974 -0.777274 -0.761633 17 6 0 0.434932 0.776663 -0.762262 18 1 0 3.402820 0.000098 -0.000939 19 1 0 0.337800 -1.188799 -1.773935 20 1 0 0.337884 1.187350 -1.774919 21 1 0 2.239508 0.000476 1.372094 22 8 0 1.724819 1.143231 -0.279844 23 8 0 1.724964 -1.143372 -0.279149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338770 0.000000 3 C 2.397876 1.511053 0.000000 4 C 1.511054 2.397874 2.589333 0.000000 5 H 1.086647 2.145049 3.434658 2.276262 0.000000 6 H 2.145049 1.086647 2.276261 3.434657 2.554907 7 H 3.338096 2.179250 1.093954 3.682794 4.295962 8 H 2.179258 3.338100 3.682794 1.093954 2.500705 9 C 2.486249 2.874838 2.540703 1.557510 3.330878 10 H 2.770891 3.287756 3.286621 2.178319 3.354980 11 H 3.440806 3.868790 3.290066 2.184903 4.257349 12 C 2.874871 2.486272 1.557510 2.540702 3.882107 13 H 3.287893 2.770994 2.178332 3.286690 4.151314 14 H 3.868778 3.440811 2.184889 3.289996 4.908689 15 C 3.275527 3.275599 3.339358 3.339243 3.806610 16 C 2.489801 2.877411 2.534513 1.549225 3.338088 17 C 2.877367 2.489759 1.549221 2.534512 3.887495 18 H 4.348065 4.348115 4.334475 4.334402 4.797960 19 H 3.440805 3.875584 3.298578 2.174448 4.256133 20 H 3.875603 3.440796 2.174472 3.298669 4.917860 21 H 2.946260 2.946408 3.476529 3.476307 3.238610 22 O 3.455400 2.979728 2.493131 3.483698 4.263220 23 O 2.979947 3.455655 3.483829 2.493184 3.512142 6 7 8 9 10 6 H 0.000000 7 H 2.500693 0.000000 8 H 4.295968 4.775838 0.000000 9 C 3.882069 3.504211 2.201747 0.000000 10 H 4.151155 4.180619 2.511229 1.094114 0.000000 11 H 4.908692 4.192256 2.532756 1.097431 1.760031 12 C 3.330908 2.201746 3.504212 1.556127 2.199361 13 H 3.355095 2.511202 4.180700 2.199365 2.339214 14 H 4.257380 2.532781 4.192180 2.200130 2.926423 15 C 3.806722 3.879670 3.879481 4.526282 5.381405 16 C 3.887547 3.488008 2.178260 2.481903 3.443520 17 C 3.338035 2.178264 3.488001 2.928857 3.936108 18 H 4.798038 4.760995 4.760865 5.524694 6.413403 19 H 4.917854 4.194638 2.499456 2.701266 3.688802 20 H 4.256088 2.499445 4.194726 3.315947 4.377986 21 H 3.238859 3.989465 3.989106 4.756834 5.452561 22 O 3.511891 2.770867 4.312482 4.234564 5.180545 23 O 4.263518 4.312628 2.770860 3.791230 4.635719 11 12 13 14 15 11 H 0.000000 12 C 2.200133 0.000000 13 H 2.926366 1.094113 0.000000 14 H 2.336715 1.097431 1.760031 0.000000 15 C 4.957440 4.526315 5.381504 4.957397 0.000000 16 C 2.695799 2.928787 3.936089 3.301162 2.306254 17 C 3.301357 2.481915 3.443533 2.695752 2.306276 18 H 5.846417 5.524706 6.413470 5.846339 1.096821 19 H 2.449083 3.315720 4.377782 3.398417 3.104095 20 H 3.398805 2.701386 3.688880 2.449151 3.104035 21 H 5.380066 4.756928 5.452757 5.380112 1.099955 22 O 4.657693 3.791212 4.635692 4.043538 1.413249 23 O 4.043540 4.234580 5.180656 4.657531 1.413242 16 17 18 19 20 16 C 0.000000 17 C 1.553937 0.000000 18 H 3.160866 3.160858 0.000000 19 H 1.097065 2.212681 3.735149 0.000000 20 H 2.212673 1.097067 3.735024 2.376149 0.000000 21 H 2.900695 2.900765 1.799588 3.863724 3.863746 22 O 2.363082 1.425099 2.049446 3.097497 2.039800 23 O 1.425094 2.363073 2.049421 2.039772 3.097351 21 22 23 21 H 0.000000 22 O 2.073570 0.000000 23 O 2.073584 2.286603 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 0.633672 0.669192 1.480200 2 6 0 0.633740 -0.669578 1.480026 3 6 0 0.730955 -1.294678 0.107771 4 6 0 0.730849 1.294655 0.108109 5 1 0 0.569963 1.277140 2.378611 6 1 0 0.570084 -1.277767 2.378277 7 1 0 0.712275 -2.387935 0.142037 8 1 0 0.712071 2.387903 0.142647 9 6 0 2.033590 0.778194 -0.571576 10 1 0 2.901071 1.169664 -0.031840 11 1 0 2.093115 1.168663 -1.595463 12 6 0 2.033624 -0.777932 -0.571835 13 1 0 2.901173 -1.169550 -0.032318 14 1 0 2.093064 -1.168052 -1.595861 15 6 0 -2.342058 -0.000011 0.285934 16 6 0 -0.440905 0.777022 -0.763182 17 6 0 -0.440894 -0.776915 -0.763306 18 1 0 -3.404596 -0.000046 0.013850 19 1 0 -0.349217 1.188216 -1.776130 20 1 0 -0.349347 -1.187932 -1.776342 21 1 0 -2.233854 0.000000 1.380554 22 8 0 -1.728152 -1.143301 -0.273780 23 8 0 -1.728253 1.143302 -0.273828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400967 1.1622066 1.0594422 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9026782666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000432 0.000009 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707269 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000024417 0.000095684 0.000004376 2 6 0.000022883 -0.000095575 0.000005132 3 6 -0.000077660 0.000025933 -0.000001352 4 6 -0.000076162 -0.000026956 -0.000002476 5 1 0.000012034 -0.000044530 -0.000011592 6 1 0.000011816 0.000044407 -0.000011600 7 1 0.000004808 -0.000022831 -0.000017149 8 1 0.000004230 0.000022921 -0.000016394 9 6 0.000058372 0.000033636 0.000041169 10 1 0.000006323 -0.000022967 -0.000016929 11 1 -0.000009675 -0.000025387 0.000014124 12 6 0.000060348 -0.000033936 0.000040347 13 1 0.000006553 0.000023043 -0.000016484 14 1 -0.000010597 0.000025515 0.000014227 15 6 0.000417557 0.000001205 0.000186895 16 6 -0.000025101 0.000052221 -0.000167490 17 6 -0.000023914 -0.000052009 -0.000166177 18 1 -0.000082383 0.000000722 -0.000078373 19 1 0.000002566 0.000043693 0.000021416 20 1 0.000002110 -0.000042511 0.000022564 21 1 -0.000073559 -0.000000729 -0.000135575 22 8 -0.000126120 0.000130659 0.000143428 23 8 -0.000128846 -0.000132208 0.000147914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417557 RMS 0.000083199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134391 RMS 0.000032549 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.25D-06 DEPred=-5.00D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4646D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00723 0.01163 0.01620 Eigenvalues --- 0.01838 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05474 0.06535 0.06676 Eigenvalues --- 0.07454 0.07566 0.07740 0.07887 0.08383 Eigenvalues --- 0.08480 0.08779 0.09213 0.10140 0.10358 Eigenvalues --- 0.11746 0.12151 0.12553 0.15298 0.16000 Eigenvalues --- 0.16852 0.18524 0.21830 0.23889 0.24236 Eigenvalues --- 0.25548 0.25938 0.27256 0.28063 0.28830 Eigenvalues --- 0.29985 0.32692 0.32897 0.33014 0.33079 Eigenvalues --- 0.33199 0.33207 0.33347 0.33365 0.33879 Eigenvalues --- 0.34490 0.35561 0.35925 0.36216 0.37152 Eigenvalues --- 0.39083 0.39446 0.52168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.36941408D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39435 -0.35385 -0.06407 0.02357 Iteration 1 RMS(Cart)= 0.00121385 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00004 0.00002 0.00005 2.52996 R2 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R5 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R7 2.94327 -0.00007 -0.00004 -0.00031 -0.00035 2.94292 R8 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92761 -0.00001 0.00023 -0.00003 0.00020 2.92781 R12 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R13 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R14 2.94065 0.00001 -0.00025 0.00005 -0.00020 2.94046 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R17 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R18 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R21 2.93652 -0.00006 0.00075 -0.00056 0.00019 2.93671 R22 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R23 2.69304 0.00006 -0.00030 0.00003 -0.00027 2.69277 R24 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R25 2.69305 0.00006 -0.00030 0.00003 -0.00027 2.69278 A1 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A2 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A3 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16468 0.00004 0.00001 0.00015 0.00016 2.16484 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A8 1.88896 0.00001 0.00022 0.00014 0.00037 1.88932 A9 1.90043 -0.00003 -0.00029 -0.00030 -0.00059 1.89984 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A12 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A13 1.96480 0.00001 0.00005 0.00014 0.00019 1.96499 A14 1.88893 0.00001 0.00023 0.00015 0.00038 1.88931 A15 1.90048 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A16 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A17 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A18 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A19 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A20 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A21 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A22 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A23 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A24 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A25 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A26 1.90633 -0.00001 0.00000 -0.00009 -0.00009 1.90624 A27 1.91189 -0.00001 0.00015 -0.00025 -0.00010 1.91179 A28 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00017 -0.00011 -0.00028 1.86468 A31 1.92001 0.00009 0.00092 0.00017 0.00109 1.92111 A32 1.89921 0.00002 -0.00041 0.00047 0.00006 1.89928 A33 1.89919 0.00002 -0.00041 0.00048 0.00008 1.89927 A34 1.92987 -0.00004 -0.00012 -0.00059 -0.00071 1.92915 A35 1.92989 -0.00004 -0.00013 -0.00060 -0.00072 1.92917 A36 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A37 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A38 1.90798 0.00003 0.00047 0.00004 0.00051 1.90849 A39 1.98695 -0.00007 -0.00070 -0.00048 -0.00118 1.98577 A40 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A41 1.83077 0.00003 0.00003 0.00016 0.00019 1.83096 A42 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90802 0.00003 0.00046 0.00002 0.00049 1.90851 A45 1.98688 -0.00007 -0.00069 -0.00046 -0.00115 1.98574 A46 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A47 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87156 0.00002 0.00003 0.00058 0.00060 1.87216 A49 1.89699 0.00001 0.00049 0.00059 0.00106 1.89805 A50 1.89697 0.00001 0.00049 0.00059 0.00107 1.89805 D1 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D2 -3.14154 0.00000 0.00003 0.00057 0.00061 -3.14093 D3 3.14153 0.00000 -0.00002 -0.00059 -0.00060 3.14093 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 3.12551 0.00000 0.00010 -0.00009 0.00001 3.12552 D6 -1.00831 0.00001 0.00028 0.00008 0.00036 -1.00795 D7 0.99622 0.00002 0.00037 0.00019 0.00056 0.99678 D8 -0.01604 0.00000 0.00013 0.00047 0.00060 -0.01544 D9 2.13332 0.00000 0.00032 0.00064 0.00096 2.13428 D10 -2.14534 0.00002 0.00040 0.00075 0.00116 -2.14418 D11 -3.12550 0.00000 -0.00012 0.00011 -0.00001 -3.12551 D12 1.00831 -0.00001 -0.00030 -0.00006 -0.00036 1.00795 D13 -0.99623 -0.00002 -0.00039 -0.00017 -0.00055 -0.99678 D14 0.01603 0.00000 -0.00014 -0.00046 -0.00060 0.01543 D15 -2.13335 0.00000 -0.00032 -0.00063 -0.00094 -2.13429 D16 2.14530 -0.00002 -0.00040 -0.00074 -0.00114 2.14416 D17 -0.95496 0.00001 0.00025 0.00002 0.00027 -0.95469 D18 1.16779 0.00002 0.00014 0.00030 0.00044 1.16823 D19 -3.07827 0.00000 0.00003 -0.00003 0.00000 -3.07827 D20 -3.12015 -0.00001 0.00003 -0.00025 -0.00021 -3.12036 D21 -0.99740 0.00001 -0.00007 0.00004 -0.00004 -0.99744 D22 1.03973 -0.00002 -0.00019 -0.00029 -0.00048 1.03925 D23 1.08188 -0.00001 0.00007 -0.00018 -0.00011 1.08177 D24 -3.07856 0.00000 -0.00003 0.00010 0.00007 -3.07849 D25 -1.04143 -0.00002 -0.00015 -0.00023 -0.00038 -1.04181 D26 0.94558 0.00002 0.00021 0.00020 0.00042 0.94600 D27 3.09351 0.00001 0.00080 -0.00021 0.00059 3.09410 D28 -1.09742 0.00002 0.00071 0.00024 0.00095 -1.09647 D29 3.10397 0.00001 0.00004 0.00010 0.00014 3.10411 D30 -1.03129 0.00000 0.00063 -0.00032 0.00031 -1.03098 D31 1.06096 0.00000 0.00054 0.00014 0.00067 1.06164 D32 -1.08352 0.00001 0.00004 0.00010 0.00014 -1.08338 D33 1.06441 0.00000 0.00063 -0.00032 0.00032 1.06472 D34 -3.12653 0.00001 0.00054 0.00014 0.00068 -3.12585 D35 -1.16766 -0.00002 -0.00017 -0.00034 -0.00051 -1.16817 D36 3.07839 0.00000 -0.00006 0.00000 -0.00007 3.07832 D37 0.95506 -0.00001 -0.00028 -0.00004 -0.00032 0.95474 D38 0.99752 -0.00001 0.00004 -0.00007 -0.00003 0.99749 D39 -1.03961 0.00002 0.00015 0.00026 0.00041 -1.03920 D40 3.12025 0.00001 -0.00006 0.00022 0.00016 3.12041 D41 3.07866 0.00000 0.00001 -0.00012 -0.00012 3.07854 D42 1.04153 0.00002 0.00012 0.00021 0.00033 1.04185 D43 -1.08180 0.00001 -0.00010 0.00017 0.00007 -1.08173 D44 -0.94542 -0.00002 -0.00025 -0.00026 -0.00050 -0.94593 D45 -3.09334 -0.00001 -0.00084 0.00016 -0.00068 -3.09402 D46 1.09761 -0.00002 -0.00075 -0.00030 -0.00106 1.09655 D47 -3.10384 -0.00001 -0.00007 -0.00014 -0.00020 -3.10405 D48 1.03142 0.00000 -0.00066 0.00028 -0.00038 1.03104 D49 -1.06081 0.00000 -0.00057 -0.00018 -0.00076 -1.06157 D50 1.08366 -0.00001 -0.00007 -0.00015 -0.00022 1.08344 D51 -1.06426 0.00000 -0.00067 0.00027 -0.00040 -1.06466 D52 3.12669 -0.00001 -0.00058 -0.00019 -0.00077 3.12592 D53 -0.00007 0.00000 0.00002 0.00002 0.00004 -0.00003 D54 -2.10434 0.00000 0.00006 -0.00005 0.00001 -2.10433 D55 2.10961 0.00000 0.00030 -0.00019 0.00011 2.10971 D56 2.10417 0.00000 -0.00001 0.00009 0.00008 2.10426 D57 -0.00010 0.00000 0.00002 0.00003 0.00006 -0.00004 D58 -2.06934 0.00000 0.00027 -0.00011 0.00015 -2.06918 D59 -2.10978 0.00000 -0.00025 0.00024 -0.00002 -2.10979 D60 2.06914 0.00000 -0.00022 0.00017 -0.00004 2.06909 D61 -0.00010 0.00000 0.00003 0.00003 0.00005 -0.00004 D62 2.44279 -0.00007 -0.00318 -0.00271 -0.00589 2.43690 D63 -1.72975 0.00003 -0.00238 -0.00256 -0.00494 -1.73469 D64 0.38391 -0.00007 -0.00253 -0.00360 -0.00613 0.37778 D65 -2.44294 0.00007 0.00321 0.00275 0.00597 -2.43697 D66 1.72961 -0.00003 0.00241 0.00261 0.00502 1.73463 D67 -0.38403 0.00007 0.00256 0.00364 0.00620 -0.37783 D68 -0.00011 0.00000 0.00003 0.00003 0.00006 -0.00005 D69 -2.12003 -0.00002 -0.00066 0.00021 -0.00045 -2.12048 D70 2.13882 -0.00006 -0.00086 -0.00038 -0.00124 2.13758 D71 2.11977 0.00002 0.00073 -0.00013 0.00059 2.12037 D72 -0.00015 0.00000 0.00003 0.00005 0.00008 -0.00007 D73 -2.02448 -0.00004 -0.00016 -0.00054 -0.00070 -2.02519 D74 -2.13911 0.00006 0.00093 0.00047 0.00140 -2.13771 D75 2.02416 0.00004 0.00024 0.00064 0.00088 2.02504 D76 -0.00018 0.00000 0.00004 0.00006 0.00010 -0.00008 D77 -1.85931 -0.00002 -0.00097 -0.00208 -0.00305 -1.86236 D78 0.23003 -0.00003 -0.00153 -0.00215 -0.00368 0.22635 D79 2.31117 -0.00003 -0.00114 -0.00224 -0.00338 2.30779 D80 1.85957 0.00002 0.00090 0.00200 0.00290 1.86248 D81 -0.22973 0.00003 0.00146 0.00205 0.00351 -0.22622 D82 -2.31088 0.00003 0.00107 0.00214 0.00322 -2.30766 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008291 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-1.503836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627785 -0.668766 1.487307 2 6 0 -0.627857 0.670032 1.486706 3 6 0 -0.732893 1.294655 0.114927 4 6 0 -0.732770 -1.294631 0.116090 5 1 0 -0.558417 -1.276559 2.385374 6 1 0 -0.558548 1.278639 2.384226 7 1 0 -0.714050 2.387962 0.148528 8 1 0 -0.713817 -2.387906 0.150671 9 6 0 -2.038817 -0.778364 -0.556937 10 1 0 -2.903507 -1.169862 -0.012679 11 1 0 -2.103656 -1.169384 -1.580310 12 6 0 -2.038877 0.777659 -0.557664 13 1 0 -2.903620 1.169600 -0.013810 14 1 0 -2.103701 1.167720 -1.581404 15 6 0 2.342932 0.000167 0.277155 16 6 0 0.434861 -0.777345 -0.761105 17 6 0 0.434811 0.776695 -0.761768 18 1 0 3.402834 0.000103 -0.004960 19 1 0 0.338833 -1.188815 -1.773556 20 1 0 0.338822 1.187287 -1.774581 21 1 0 2.243895 0.000589 1.372514 22 8 0 1.723614 1.143498 -0.277063 23 8 0 1.723725 -1.143644 -0.276188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338798 0.000000 3 C 2.397811 1.510948 0.000000 4 C 1.510948 2.397810 2.589286 0.000000 5 H 1.086623 2.145144 3.434605 2.276044 0.000000 6 H 2.145144 1.086622 2.276043 3.434604 2.555198 7 H 3.338167 2.179319 1.093986 3.682783 4.296094 8 H 2.179320 3.338167 3.682783 1.093986 2.500627 9 C 2.486354 2.874916 2.540521 1.557323 3.331213 10 H 2.771275 3.288152 3.286592 2.178129 3.355814 11 H 3.440798 3.868853 3.290031 2.184671 4.257453 12 C 2.874932 2.486365 1.557324 2.540520 3.882402 13 H 3.288216 2.771319 2.178133 3.286623 4.152078 14 H 3.868849 3.440800 2.184666 3.290001 4.908944 15 C 3.276751 3.276785 3.341066 3.341016 3.806894 16 C 2.489249 2.876964 2.534613 1.549329 3.337086 17 C 2.876944 2.489232 1.549326 2.534615 3.886754 18 H 4.349728 4.349752 4.335260 4.335229 4.799486 19 H 3.440643 3.875449 3.298876 2.174924 4.255520 20 H 3.875458 3.440641 2.174934 3.298918 4.917397 21 H 2.950892 2.950958 3.481006 3.480910 3.241905 22 O 3.453459 2.977326 2.492175 3.483226 4.260623 23 O 2.977419 3.453571 3.483281 2.492198 3.508525 6 7 8 9 10 6 H 0.000000 7 H 2.500625 0.000000 8 H 4.296094 4.775869 0.000000 9 C 3.882383 3.504043 2.201581 0.000000 10 H 4.152004 4.180648 2.510987 1.094155 0.000000 11 H 4.908943 4.192207 2.532340 1.097448 1.759895 12 C 3.331227 2.201580 3.504044 1.556023 2.199415 13 H 3.355864 2.510972 4.180686 2.199417 2.339462 14 H 4.257466 2.532348 4.192175 2.200224 2.926581 15 C 3.806944 3.881141 3.881056 4.527864 5.383130 16 C 3.886777 3.488065 2.178234 2.482090 3.443677 17 C 3.337063 2.178234 3.488064 2.928994 3.936316 18 H 4.799522 4.761739 4.761682 5.524695 6.413954 19 H 4.917394 4.194795 2.499708 2.702194 3.689690 20 H 4.255501 2.499702 4.194836 3.316566 4.378715 21 H 3.242015 3.993386 3.993227 4.761426 5.457514 22 O 3.508416 2.769842 4.312173 4.234121 5.179940 23 O 4.260754 4.312235 2.769839 3.790644 4.634803 11 12 13 14 15 11 H 0.000000 12 C 2.200222 0.000000 13 H 2.926553 1.094155 0.000000 14 H 2.337104 1.097449 1.759894 0.000000 15 C 4.958848 4.527877 5.383172 4.958827 0.000000 16 C 2.696083 2.928960 3.936305 3.301585 2.307215 17 C 3.301674 2.482095 3.443681 2.696061 2.307224 18 H 5.845585 5.524699 6.413982 5.845547 1.096805 19 H 2.450199 3.316462 4.378621 3.399433 3.104110 20 H 3.399609 2.702246 3.689723 2.450228 3.104083 21 H 5.384163 4.761466 5.457599 5.384182 1.099827 22 O 4.657883 3.790636 4.634790 4.043542 1.413477 23 O 4.043544 4.234125 5.179987 4.657808 1.413473 16 17 18 19 20 16 C 0.000000 17 C 1.554040 0.000000 18 H 3.159912 3.159907 0.000000 19 H 1.097081 2.212725 3.732232 0.000000 20 H 2.212721 1.097082 3.732175 2.376102 0.000000 21 H 2.903465 2.903495 1.800159 3.865449 3.865457 22 O 2.363222 1.424955 2.049675 3.097869 2.040129 23 O 1.424953 2.363216 2.049665 2.040117 3.097802 21 22 23 21 H 0.000000 22 O 2.073170 0.000000 23 O 2.073177 2.287142 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 0.632556 0.669317 1.479948 2 6 0 0.632588 -0.669482 1.479874 3 6 0 0.731234 -1.294648 0.107868 4 6 0 0.731190 1.294638 0.108012 5 1 0 0.567377 1.277466 2.378088 6 1 0 0.567430 -1.277733 2.377945 7 1 0 0.712516 -2.387941 0.141987 8 1 0 0.712428 2.387927 0.142250 9 6 0 2.034082 0.778068 -0.570871 10 1 0 2.901301 1.169753 -0.030788 11 1 0 2.094179 1.168682 -1.594688 12 6 0 2.034095 -0.777956 -0.570985 13 1 0 2.901343 -1.169708 -0.030998 14 1 0 2.094152 -1.168422 -1.594861 15 6 0 -2.343768 -0.000003 0.283869 16 6 0 -0.440518 0.777042 -0.763547 17 6 0 -0.440515 -0.776998 -0.763599 18 1 0 -3.404969 -0.000019 0.006680 19 1 0 -0.349181 1.188110 -1.776595 20 1 0 -0.349242 -1.187991 -1.776684 21 1 0 -2.239645 0.000003 1.378756 22 8 0 -1.727063 -1.143571 -0.272768 23 8 0 -1.727106 1.143571 -0.272794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404780 1.1623261 1.0593455 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9087251706 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000232 0.000006 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709202 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000014572 0.000122898 0.000037449 2 6 0.000014691 -0.000122680 0.000037199 3 6 -0.000011794 0.000040792 -0.000102266 4 6 -0.000010388 -0.000041048 -0.000102555 5 1 0.000004180 -0.000033791 0.000013707 6 1 0.000004048 0.000033878 0.000013943 7 1 0.000003128 -0.000043278 0.000004076 8 1 0.000002820 0.000043277 0.000004008 9 6 -0.000018884 -0.000026967 0.000027682 10 1 0.000014550 0.000007255 -0.000018970 11 1 -0.000003005 0.000002570 0.000007628 12 6 -0.000018266 0.000027352 0.000027876 13 1 0.000014639 -0.000007327 -0.000018810 14 1 -0.000003325 -0.000002942 0.000007779 15 6 -0.000024540 0.000001081 -0.000001952 16 6 -0.000045332 0.000164935 -0.000032791 17 6 -0.000044652 -0.000164965 -0.000032117 18 1 -0.000044739 0.000000170 -0.000007990 19 1 -0.000001372 0.000025217 0.000025651 20 1 -0.000001762 -0.000024580 0.000026147 21 1 0.000026811 -0.000000432 -0.000056746 22 8 0.000064765 0.000091936 0.000069549 23 8 0.000063856 -0.000093350 0.000071501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164965 RMS 0.000050319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109619 RMS 0.000021234 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1294D-02 Trust test= 1.29D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00515 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04637 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05514 0.06535 0.06880 Eigenvalues --- 0.07489 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08442 0.08790 0.09266 0.10145 0.10589 Eigenvalues --- 0.11747 0.12150 0.12705 0.15074 0.16000 Eigenvalues --- 0.16847 0.18527 0.21788 0.24086 0.24235 Eigenvalues --- 0.25548 0.25920 0.27396 0.28063 0.28661 Eigenvalues --- 0.30302 0.32827 0.32897 0.33014 0.33147 Eigenvalues --- 0.33201 0.33215 0.33363 0.33376 0.33905 Eigenvalues --- 0.34227 0.35736 0.35938 0.36216 0.37051 Eigenvalues --- 0.39095 0.39544 0.52366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55983048D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35242 -0.40597 0.04046 0.01317 -0.00008 Iteration 1 RMS(Cart)= 0.00071977 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85541 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R7 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92781 -0.00002 0.00002 -0.00003 -0.00002 2.92779 R12 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R18 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R19 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00017 -0.00005 0.00011 2.67119 R21 2.93671 -0.00011 -0.00006 -0.00038 -0.00045 2.93626 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69278 0.00007 0.00002 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A3 2.12092 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A8 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A9 1.89984 -0.00002 -0.00017 -0.00016 -0.00032 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A12 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A13 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A15 1.89986 -0.00002 -0.00018 -0.00016 -0.00033 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85112 0.00002 0.00010 0.00016 0.00026 1.85138 A19 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A20 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A22 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A23 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A24 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A26 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91180 A28 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A29 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A32 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A33 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A34 1.92915 0.00000 -0.00025 0.00017 -0.00009 1.92907 A35 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88557 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A39 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98532 A40 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A45 1.98574 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A46 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 D2 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D3 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D6 -1.00795 -0.00001 0.00008 -0.00004 0.00003 -1.00791 D7 0.99678 0.00001 0.00015 0.00011 0.00026 0.99704 D8 -0.01544 0.00000 0.00017 -0.00003 0.00015 -0.01529 D9 2.13428 -0.00001 0.00027 -0.00001 0.00025 2.13453 D10 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D11 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D12 1.00795 0.00001 -0.00007 0.00002 -0.00005 1.00790 D13 -0.99678 -0.00001 -0.00015 -0.00013 -0.00027 -0.99705 D14 0.01543 0.00000 -0.00017 0.00003 -0.00014 0.01529 D15 -2.13429 0.00001 -0.00026 0.00002 -0.00024 -2.13454 D16 2.14416 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D17 -0.95469 -0.00001 0.00005 -0.00005 -0.00001 -0.95470 D18 1.16823 0.00000 0.00013 -0.00007 0.00006 1.16829 D19 -3.07827 0.00000 -0.00004 0.00004 0.00000 -3.07827 D20 -3.12036 -0.00001 -0.00008 0.00001 -0.00007 -3.12043 D21 -0.99744 0.00000 0.00000 -0.00001 0.00000 -0.99744 D22 1.03925 0.00000 -0.00016 0.00010 -0.00006 1.03919 D23 1.08177 -0.00002 -0.00006 -0.00011 -0.00017 1.08160 D24 -3.07849 -0.00001 0.00003 -0.00013 -0.00010 -3.07859 D25 -1.04181 -0.00001 -0.00014 -0.00002 -0.00016 -1.04197 D26 0.94600 0.00002 0.00013 0.00014 0.00027 0.94627 D27 3.09410 0.00001 0.00016 0.00005 0.00021 3.09431 D28 -1.09647 0.00000 0.00024 -0.00006 0.00018 -1.09629 D29 3.10411 0.00000 0.00004 -0.00008 -0.00004 3.10407 D30 -1.03098 -0.00001 0.00008 -0.00017 -0.00009 -1.03107 D31 1.06164 -0.00002 0.00016 -0.00028 -0.00012 1.06151 D32 -1.08338 0.00000 0.00005 0.00005 0.00010 -1.08328 D33 1.06472 -0.00001 0.00009 -0.00005 0.00004 1.06476 D34 -3.12585 -0.00002 0.00017 -0.00016 0.00001 -3.12584 D35 -1.16817 0.00000 -0.00015 0.00004 -0.00010 -1.16828 D36 3.07832 0.00000 0.00002 -0.00006 -0.00004 3.07828 D37 0.95474 0.00001 -0.00006 0.00003 -0.00003 0.95471 D38 0.99749 0.00000 -0.00002 -0.00002 -0.00004 0.99745 D39 -1.03920 0.00000 0.00014 -0.00012 0.00002 -1.03917 D40 3.12041 0.00001 0.00006 -0.00003 0.00004 3.12044 D41 3.07854 0.00001 -0.00004 0.00011 0.00006 3.07860 D42 1.04185 0.00001 0.00012 0.00000 0.00012 1.04198 D43 -1.08173 0.00002 0.00005 0.00009 0.00014 -1.08159 D44 -0.94593 -0.00002 -0.00015 -0.00017 -0.00032 -0.94624 D45 -3.09402 -0.00001 -0.00019 -0.00007 -0.00026 -3.09429 D46 1.09655 0.00000 -0.00027 0.00004 -0.00024 1.09632 D47 -3.10405 0.00000 -0.00006 0.00005 0.00000 -3.10405 D48 1.03104 0.00001 -0.00010 0.00015 0.00005 1.03109 D49 -1.06157 0.00002 -0.00018 0.00026 0.00008 -1.06149 D50 1.08344 0.00000 -0.00007 -0.00007 -0.00014 1.08330 D51 -1.06466 0.00001 -0.00011 0.00003 -0.00008 -1.06474 D52 3.12592 0.00002 -0.00019 0.00013 -0.00006 3.12586 D53 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 D54 -2.10433 -0.00001 -0.00001 -0.00007 -0.00007 -2.10441 D55 2.10971 -0.00001 0.00001 0.00001 0.00002 2.10974 D56 2.10426 0.00001 0.00003 0.00010 0.00013 2.10439 D57 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00001 D58 -2.06918 0.00000 0.00004 0.00009 0.00013 -2.06905 D59 -2.10979 0.00001 0.00001 0.00003 0.00004 -2.10976 D60 2.06909 0.00000 0.00000 -0.00006 -0.00006 2.06903 D61 -0.00004 0.00000 0.00002 0.00002 0.00003 -0.00001 D62 2.43690 -0.00001 -0.00160 -0.00145 -0.00305 2.43386 D63 -1.73469 -0.00002 -0.00125 -0.00184 -0.00309 -1.73778 D64 0.37778 0.00000 -0.00170 -0.00125 -0.00295 0.37483 D65 -2.43697 0.00001 0.00162 0.00147 0.00309 -2.43388 D66 1.73463 0.00003 0.00128 0.00186 0.00314 1.73776 D67 -0.37783 0.00001 0.00171 0.00127 0.00299 -0.37485 D68 -0.00005 0.00000 0.00002 0.00002 0.00003 -0.00001 D69 -2.12048 0.00000 -0.00012 0.00008 -0.00004 -2.12052 D70 2.13758 -0.00001 -0.00034 0.00004 -0.00030 2.13728 D71 2.12037 0.00000 0.00016 -0.00004 0.00012 2.12049 D72 -0.00007 0.00000 0.00002 0.00002 0.00005 -0.00002 D73 -2.02519 -0.00001 -0.00020 -0.00001 -0.00021 -2.02540 D74 -2.13771 0.00001 0.00039 0.00000 0.00039 -2.13732 D75 2.02504 0.00001 0.00025 0.00007 0.00031 2.02535 D76 -0.00008 0.00000 0.00003 0.00003 0.00006 -0.00002 D77 -1.86236 -0.00002 -0.00087 -0.00092 -0.00179 -1.86415 D78 0.22635 -0.00001 -0.00101 -0.00081 -0.00183 0.22452 D79 2.30779 -0.00001 -0.00094 -0.00082 -0.00176 2.30603 D80 1.86248 0.00002 0.00082 0.00088 0.00171 1.86418 D81 -0.22622 0.00001 0.00097 0.00077 0.00174 -0.22448 D82 -2.30766 0.00001 0.00089 0.00078 0.00167 -2.30599 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005540 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-3.119198D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628101 -0.668750 1.487348 2 6 0 -0.628153 0.669999 1.486750 3 6 0 -0.733239 1.294563 0.114868 4 6 0 -0.733134 -1.294548 0.116024 5 1 0 -0.558528 -1.276734 2.385303 6 1 0 -0.558627 1.278790 2.384161 7 1 0 -0.714324 2.387826 0.148442 8 1 0 -0.714128 -2.387780 0.150575 9 6 0 -2.039059 -0.778336 -0.557159 10 1 0 -2.903854 -1.169872 -0.013133 11 1 0 -2.103746 -1.169339 -1.580548 12 6 0 -2.039119 0.777642 -0.557860 13 1 0 -2.903951 1.169602 -0.014198 14 1 0 -2.103825 1.167719 -1.581602 15 6 0 2.343464 0.000185 0.277103 16 6 0 0.434872 -0.777238 -0.760642 17 6 0 0.434815 0.776566 -0.761326 18 1 0 3.402667 0.000105 -0.007445 19 1 0 0.339388 -1.188590 -1.773166 20 1 0 0.339321 1.187018 -1.774214 21 1 0 2.246827 0.000651 1.372593 22 8 0 1.723176 1.143751 -0.275689 23 8 0 1.723270 -1.143901 -0.274713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511020 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 H 1.086650 2.145230 3.434671 2.276056 0.000000 6 H 2.145231 1.086650 2.276056 3.434671 2.555524 7 H 3.338077 2.179317 1.093943 3.682565 4.296140 8 H 2.179317 3.338078 3.682565 1.093943 2.500528 9 C 2.486527 2.875046 2.540412 1.557270 3.331434 10 H 2.771573 3.288402 3.286547 2.178130 3.356258 11 H 3.440945 3.868961 3.289915 2.184631 4.257606 12 C 2.875047 2.486531 1.557270 2.540410 3.882630 13 H 3.288415 2.771588 2.178133 3.286554 4.152490 14 H 3.868957 3.440947 2.184629 3.289906 4.909137 15 C 3.277555 3.277561 3.341831 3.341816 3.807439 16 C 2.489003 2.876679 2.534434 1.549319 3.336661 17 C 2.876675 2.488996 1.549318 2.534435 3.886392 18 H 4.350732 4.350734 4.335470 4.335461 4.800690 19 H 3.440526 3.875247 3.298673 2.174987 4.255219 20 H 3.875250 3.440523 2.174990 3.298686 4.917091 21 H 2.954061 2.954077 3.483801 3.483773 3.244582 22 O 3.452820 2.976472 2.491837 3.483131 4.259789 23 O 2.976503 3.452850 3.483147 2.491845 3.507126 6 7 8 9 10 6 H 0.000000 7 H 2.500528 0.000000 8 H 4.296140 4.775607 0.000000 9 C 3.882629 3.503909 2.201508 0.000000 10 H 4.152476 4.180594 2.510976 1.094137 0.000000 11 H 4.909140 4.192056 2.532277 1.097449 1.759819 12 C 3.331440 2.201508 3.503908 1.555978 2.199387 13 H 3.356277 2.510973 4.180603 2.199388 2.339474 14 H 4.257611 2.532278 4.192048 2.200183 2.926511 15 C 3.807448 3.881681 3.881656 4.528641 5.384015 16 C 3.886396 3.487795 2.178156 2.482285 3.443838 17 C 3.336652 2.178155 3.487795 2.929071 3.936385 18 H 4.800694 4.761841 4.761824 5.524540 6.414132 19 H 4.917089 4.194477 2.499746 2.702590 3.690079 20 H 4.255211 2.499744 4.194490 3.316704 4.378872 21 H 3.244608 3.995693 3.995646 4.764407 5.460758 22 O 3.507088 2.769299 4.312060 4.234153 5.179884 23 O 4.259823 4.312078 2.769298 3.790585 4.634585 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926505 1.094137 0.000000 14 H 2.337058 1.097449 1.759818 0.000000 15 C 4.959469 4.528646 5.384028 4.959465 0.000000 16 C 2.696400 2.929061 3.936382 3.301789 2.307384 17 C 3.301813 2.482287 3.443840 2.696395 2.307388 18 H 5.844899 5.524541 6.414141 5.844891 1.096758 19 H 2.450791 3.316675 4.378845 3.399732 3.103724 20 H 3.399780 2.702606 3.690091 2.450802 3.103717 21 H 5.386781 4.764419 5.460782 5.386788 1.099744 22 O 4.658152 3.790583 4.634582 4.043750 1.413534 23 O 4.043749 4.234155 5.179897 4.658132 1.413532 16 17 18 19 20 16 C 0.000000 17 C 1.553804 0.000000 18 H 3.159015 3.159015 0.000000 19 H 1.097056 2.212411 3.730207 0.000000 20 H 2.212410 1.097057 3.730192 2.375608 0.000000 21 H 2.904992 2.905002 1.800131 3.866318 3.866321 22 O 2.363282 1.424971 2.049530 3.097921 2.040221 23 O 1.424970 2.363281 2.049526 2.040217 3.097902 21 22 23 21 H 0.000000 22 O 2.073094 0.000000 23 O 2.073096 2.287652 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 0.632216 0.669348 1.479913 2 6 0 0.632220 -0.669401 1.479890 3 6 0 0.731381 -1.294557 0.107836 4 6 0 0.731369 1.294554 0.107881 5 1 0 0.566528 1.277719 2.377898 6 1 0 0.566535 -1.277805 2.377853 7 1 0 0.712574 -2.387806 0.141961 8 1 0 0.712549 2.387801 0.142045 9 6 0 2.034368 0.778006 -0.570692 10 1 0 2.901509 1.169744 -0.030560 11 1 0 2.094665 1.168568 -1.594518 12 6 0 2.034372 -0.777972 -0.570725 13 1 0 2.901522 -1.169730 -0.030621 14 1 0 2.094660 -1.168490 -1.594569 15 6 0 -2.344551 0.000000 0.282751 16 6 0 -0.440415 0.776909 -0.763529 17 6 0 -0.440414 -0.776895 -0.763546 18 1 0 -3.404969 -0.000004 0.002764 19 1 0 -0.349275 1.187823 -1.776631 20 1 0 -0.349293 -1.187784 -1.776660 21 1 0 -2.243202 0.000000 1.377815 22 8 0 -1.726686 -1.143825 -0.272214 23 8 0 -1.726698 1.143827 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622971 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066087347 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000089 0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 0.000001733 0.000044267 0.000021679 2 6 0.000000663 -0.000044458 0.000021622 3 6 0.000001910 0.000023996 -0.000059326 4 6 0.000002118 -0.000024028 -0.000059137 5 1 0.000001216 -0.000011063 0.000005265 6 1 0.000001113 0.000011135 0.000005434 7 1 0.000002391 -0.000015128 0.000005340 8 1 0.000002317 0.000015168 0.000005278 9 6 -0.000011345 -0.000032335 0.000011090 10 1 0.000009577 0.000003206 -0.000003557 11 1 0.000003078 0.000002710 0.000004577 12 6 -0.000011134 0.000032613 0.000010919 13 1 0.000009757 -0.000003272 -0.000003409 14 1 0.000003042 -0.000002794 0.000004621 15 6 -0.000004414 0.000000560 -0.000061117 16 6 -0.000055722 0.000080681 -0.000014111 17 6 -0.000055149 -0.000080884 -0.000013828 18 1 0.000015817 0.000000126 0.000024637 19 1 -0.000008344 0.000006952 0.000005034 20 1 -0.000008378 -0.000006785 0.000005127 21 1 0.000010134 -0.000000096 -0.000002627 22 8 0.000045062 -0.000012438 0.000043014 23 8 0.000044559 0.000011865 0.000043475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080884 RMS 0.000026770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065881 RMS 0.000011549 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.02D-07 DEPred=-3.12D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00466 0.00626 0.01163 0.01620 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04591 0.04839 0.04894 Eigenvalues --- 0.04942 0.05010 0.05547 0.06535 0.06872 Eigenvalues --- 0.07560 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08445 0.08782 0.09664 0.10147 0.10454 Eigenvalues --- 0.11750 0.12153 0.12470 0.14612 0.16000 Eigenvalues --- 0.16845 0.18528 0.20223 0.24234 0.24775 Eigenvalues --- 0.25547 0.25803 0.27434 0.28063 0.28556 Eigenvalues --- 0.30126 0.32883 0.32897 0.33014 0.33190 Eigenvalues --- 0.33202 0.33236 0.33325 0.33364 0.33908 Eigenvalues --- 0.34510 0.35081 0.35945 0.36216 0.36344 Eigenvalues --- 0.39101 0.39371 0.51254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.14726007D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12407 -0.02595 -0.18617 0.08226 0.00579 Iteration 1 RMS(Cart)= 0.00014280 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85541 0.00003 0.00007 0.00005 0.00012 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R7 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R18 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93626 -0.00007 -0.00021 -0.00013 -0.00033 2.93593 R22 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00001 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00006 2.12074 A7 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A8 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A12 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A19 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A23 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A24 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A25 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A27 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A33 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A34 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A35 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A36 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A41 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A46 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A47 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D2 -3.14072 0.00000 0.00008 -0.00005 0.00002 -3.14069 D3 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12539 D6 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D7 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D8 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D9 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D10 -2.14370 0.00000 0.00010 -0.00006 0.00004 -2.14366 D11 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D12 1.00790 0.00001 0.00005 0.00000 0.00005 1.00795 D13 -0.99705 0.00001 -0.00002 0.00002 0.00000 -0.99705 D14 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D15 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D16 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D17 -0.95470 -0.00001 -0.00006 0.00001 -0.00005 -0.95475 D18 1.16829 0.00000 -0.00001 -0.00002 -0.00002 1.16827 D19 -3.07827 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D20 -3.12043 0.00000 -0.00003 0.00002 -0.00001 -3.12044 D21 -0.99744 0.00000 0.00002 0.00000 0.00001 -0.99743 D22 1.03919 0.00000 -0.00002 0.00004 0.00002 1.03921 D23 1.08160 -0.00001 -0.00005 -0.00005 -0.00010 1.08150 D24 -3.07859 0.00000 0.00000 -0.00007 -0.00007 -3.07866 D25 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D26 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D27 3.09431 0.00000 -0.00002 0.00002 0.00000 3.09431 D28 -1.09629 0.00000 -0.00004 0.00004 0.00000 -1.09628 D29 3.10407 0.00000 -0.00001 -0.00006 -0.00006 3.10400 D30 -1.03107 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D31 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D32 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D33 1.06476 0.00000 -0.00004 0.00004 0.00000 1.06476 D34 -3.12584 0.00000 -0.00005 0.00006 0.00000 -3.12584 D35 -1.16828 0.00000 0.00000 0.00001 0.00001 -1.16826 D36 3.07828 0.00000 0.00004 -0.00003 0.00000 3.07828 D37 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D38 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D39 -1.03917 0.00000 0.00001 -0.00004 -0.00003 -1.03920 D40 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D41 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D42 1.04198 0.00000 0.00004 0.00002 0.00006 1.04203 D43 -1.08159 0.00001 0.00005 0.00004 0.00009 -1.08150 D44 -0.94624 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D45 -3.09429 0.00000 0.00002 -0.00003 -0.00002 -3.09430 D46 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D47 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D48 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D49 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D50 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D51 -1.06474 0.00000 0.00004 -0.00005 -0.00001 -1.06475 D52 3.12586 0.00000 0.00005 -0.00006 -0.00002 3.12584 D53 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10441 0.00000 -0.00004 0.00004 0.00000 -2.10441 D55 2.10974 0.00000 -0.00003 0.00000 -0.00003 2.10970 D56 2.10439 0.00000 0.00004 -0.00003 0.00002 2.10440 D57 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D58 -2.06905 0.00000 0.00001 -0.00003 -0.00002 -2.06907 D59 -2.10976 0.00000 0.00004 0.00001 0.00004 -2.10971 D60 2.06903 0.00000 -0.00001 0.00004 0.00004 2.06906 D61 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D62 2.43386 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D63 -1.73778 0.00000 -0.00028 -0.00028 -0.00056 -1.73834 D64 0.37483 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D65 -2.43388 -0.00001 0.00034 0.00008 0.00043 -2.43345 D66 1.73776 0.00000 0.00029 0.00028 0.00057 1.73834 D67 -0.37485 0.00001 0.00042 0.00027 0.00069 -0.37416 D68 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D69 -2.12052 0.00000 0.00004 0.00001 0.00004 -2.12048 D70 2.13728 0.00000 0.00004 -0.00010 -0.00005 2.13723 D71 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D72 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D73 -2.02540 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D74 -2.13732 0.00000 -0.00003 0.00011 0.00008 -2.13725 D75 2.02535 0.00000 0.00000 0.00011 0.00011 2.02546 D76 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 D77 -1.86415 -0.00001 -0.00030 -0.00015 -0.00045 -1.86460 D78 0.22452 0.00000 -0.00025 -0.00017 -0.00041 0.22410 D79 2.30603 -0.00001 -0.00029 -0.00011 -0.00040 2.30563 D80 1.86418 0.00001 0.00029 0.00014 0.00043 1.86461 D81 -0.22448 0.00000 0.00024 0.00015 0.00039 -0.22409 D82 -2.30599 0.00001 0.00028 0.00010 0.00038 -2.30561 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.921634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,4) 1.511 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5573 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,16) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0941 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.556 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0968 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0997 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,23) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,22) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,5) 124.0471 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5124 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4404 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.0471 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5124 -DE/DX = 0.0 ! ! A7 A(2,3,7) 112.5826 -DE/DX = 0.0 ! ! A8 A(2,3,12) 108.2599 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8343 -DE/DX = 0.0 ! ! A10 A(7,3,12) 111.069 -DE/DX = 0.0 ! ! A11 A(7,3,17) 109.7826 -DE/DX = 0.0 ! ! A12 A(12,3,17) 106.0767 -DE/DX = 0.0 ! ! A13 A(1,4,8) 112.5826 -DE/DX = 0.0 ! ! A14 A(1,4,9) 108.2597 -DE/DX = 0.0 ! ! A15 A(1,4,16) 108.8347 -DE/DX = 0.0 ! ! A16 A(8,4,9) 111.0691 -DE/DX = 0.0 ! ! A17 A(8,4,16) 109.7826 -DE/DX = 0.0 ! ! A18 A(9,4,16) 106.0765 -DE/DX = 0.0 ! ! A19 A(4,9,10) 109.2238 -DE/DX = 0.0 ! ! A20 A(4,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(4,9,12) 109.3727 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.8328 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8463 -DE/DX = 0.0 ! ! A25 A(3,12,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(3,12,13) 109.224 -DE/DX = 0.0 ! ! A27 A(3,12,14) 109.5382 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9801 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.8327 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0783 -DE/DX = 0.0 ! ! A32 A(18,15,22) 108.8077 -DE/DX = 0.0 ! ! A33 A(18,15,23) 108.8075 -DE/DX = 0.0 ! ! A34 A(21,15,22) 110.5274 -DE/DX = 0.0 ! ! A35 A(21,15,23) 110.5276 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.035 -DE/DX = 0.0 ! ! A37 A(4,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(4,16,19) 109.3554 -DE/DX = 0.0 ! ! A39 A(4,16,23) 113.7507 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,23) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,23) 107.2743 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5189 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3557 -DE/DX = 0.0 ! ! A45 A(3,17,22) 113.7502 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9964 -DE/DX = 0.0 ! ! A47 A(16,17,22) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,22) 107.2745 -DE/DX = 0.0 ! ! A49 A(15,22,17) 108.7576 -DE/DX = 0.0 ! ! A50 A(15,23,16) 108.7575 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -179.9497 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 179.9499 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 179.075 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -57.7491 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 57.1262 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) -0.8762 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 122.2997 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -122.825 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -179.0753 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 57.7486 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -57.1268 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 0.876 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -122.3001 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 122.8245 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -54.7003 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 66.9383 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -176.3717 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) -178.7876 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -57.1491 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 59.5409 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 61.9712 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -176.3903 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -59.7003 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 54.2171 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) 177.2909 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) -62.8128 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 177.8501 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -59.0761 -DE/DX = 0.0 ! ! D31 D(7,3,17,22) 60.8203 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -62.0675 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 61.0063 -DE/DX = 0.0 ! ! D34 D(12,3,17,22) -179.0973 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) -66.9373 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) 176.3725 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 54.701 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) 57.1499 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) -59.5403 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 178.7882 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 176.391 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 59.7008 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -61.9707 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -54.2158 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) -177.2896 -DE/DX = 0.0 ! ! D46 D(1,4,16,23) 62.8143 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -177.8491 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 59.0772 -DE/DX = 0.0 ! ! D49 D(8,4,16,23) -60.819 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 62.0685 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -61.0052 -DE/DX = 0.0 ! ! D52 D(9,4,16,23) 179.0986 -DE/DX = 0.0 ! ! D53 D(4,9,12,3) -0.0004 -DE/DX = 0.0 ! ! D54 D(4,9,12,13) -120.5737 -DE/DX = 0.0 ! ! D55 D(4,9,12,14) 120.879 -DE/DX = 0.0 ! ! D56 D(10,9,12,3) 120.5726 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0007 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -118.548 -DE/DX = 0.0 ! ! D59 D(11,9,12,3) -120.8801 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 118.5466 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0006 -DE/DX = 0.0 ! ! D62 D(18,15,22,17) 139.4498 -DE/DX = 0.0 ! ! D63 D(21,15,22,17) -99.5675 -DE/DX = 0.0 ! ! D64 D(23,15,22,17) 21.4763 -DE/DX = 0.0 ! ! D65 D(18,15,23,16) -139.4508 -DE/DX = 0.0 ! ! D66 D(21,15,23,16) 99.5664 -DE/DX = 0.0 ! ! D67 D(22,15,23,16) -21.4772 -DE/DX = 0.0 ! ! D68 D(4,16,17,3) -0.0008 -DE/DX = 0.0 ! ! D69 D(4,16,17,20) -121.497 -DE/DX = 0.0 ! ! D70 D(4,16,17,22) 122.4574 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) 121.4952 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) -0.0011 -DE/DX = 0.0 ! ! D73 D(19,16,17,22) -116.0467 -DE/DX = 0.0 ! ! D74 D(23,16,17,3) -122.4595 -DE/DX = 0.0 ! ! D75 D(23,16,17,20) 116.0442 -DE/DX = 0.0 ! ! D76 D(23,16,17,22) -0.0013 -DE/DX = 0.0 ! ! D77 D(4,16,23,15) -106.8077 -DE/DX = 0.0 ! ! D78 D(17,16,23,15) 12.864 -DE/DX = 0.0 ! ! D79 D(19,16,23,15) 132.1257 -DE/DX = 0.0 ! ! D80 D(3,17,22,15) 106.8097 -DE/DX = 0.0 ! ! D81 D(16,17,22,15) -12.8618 -DE/DX = 0.0 ! ! D82 D(20,17,22,15) -132.1235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628101 -0.668750 1.487348 2 6 0 -0.628153 0.669999 1.486750 3 6 0 -0.733239 1.294563 0.114868 4 6 0 -0.733134 -1.294548 0.116024 5 1 0 -0.558528 -1.276734 2.385303 6 1 0 -0.558627 1.278790 2.384161 7 1 0 -0.714324 2.387826 0.148442 8 1 0 -0.714128 -2.387780 0.150575 9 6 0 -2.039059 -0.778336 -0.557159 10 1 0 -2.903854 -1.169872 -0.013133 11 1 0 -2.103746 -1.169339 -1.580548 12 6 0 -2.039119 0.777642 -0.557860 13 1 0 -2.903951 1.169602 -0.014198 14 1 0 -2.103825 1.167719 -1.581602 15 6 0 2.343464 0.000185 0.277103 16 6 0 0.434872 -0.777238 -0.760642 17 6 0 0.434815 0.776566 -0.761326 18 1 0 3.402667 0.000105 -0.007445 19 1 0 0.339388 -1.188590 -1.773166 20 1 0 0.339321 1.187018 -1.774214 21 1 0 2.246827 0.000651 1.372593 22 8 0 1.723176 1.143751 -0.275689 23 8 0 1.723270 -1.143901 -0.274713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511020 0.000000 4 C 1.511021 2.397781 2.589111 0.000000 5 H 1.086650 2.145230 3.434671 2.276056 0.000000 6 H 2.145231 1.086650 2.276056 3.434671 2.555524 7 H 3.338077 2.179317 1.093943 3.682565 4.296140 8 H 2.179317 3.338078 3.682565 1.093943 2.500528 9 C 2.486527 2.875046 2.540412 1.557270 3.331434 10 H 2.771573 3.288402 3.286547 2.178130 3.356258 11 H 3.440945 3.868961 3.289915 2.184631 4.257606 12 C 2.875047 2.486531 1.557270 2.540410 3.882630 13 H 3.288415 2.771588 2.178133 3.286554 4.152490 14 H 3.868957 3.440947 2.184629 3.289906 4.909137 15 C 3.277555 3.277561 3.341831 3.341816 3.807439 16 C 2.489003 2.876679 2.534434 1.549319 3.336661 17 C 2.876675 2.488996 1.549318 2.534435 3.886392 18 H 4.350732 4.350734 4.335470 4.335461 4.800690 19 H 3.440526 3.875247 3.298673 2.174987 4.255219 20 H 3.875250 3.440523 2.174990 3.298686 4.917091 21 H 2.954061 2.954077 3.483801 3.483773 3.244582 22 O 3.452820 2.976472 2.491837 3.483131 4.259789 23 O 2.976503 3.452850 3.483147 2.491845 3.507126 6 7 8 9 10 6 H 0.000000 7 H 2.500528 0.000000 8 H 4.296140 4.775607 0.000000 9 C 3.882629 3.503909 2.201508 0.000000 10 H 4.152476 4.180594 2.510976 1.094137 0.000000 11 H 4.909140 4.192056 2.532277 1.097449 1.759819 12 C 3.331440 2.201508 3.503908 1.555978 2.199387 13 H 3.356277 2.510973 4.180603 2.199388 2.339474 14 H 4.257611 2.532278 4.192048 2.200183 2.926511 15 C 3.807448 3.881681 3.881656 4.528641 5.384015 16 C 3.886396 3.487795 2.178156 2.482285 3.443838 17 C 3.336652 2.178155 3.487795 2.929071 3.936385 18 H 4.800694 4.761841 4.761824 5.524540 6.414132 19 H 4.917089 4.194477 2.499746 2.702590 3.690079 20 H 4.255211 2.499744 4.194490 3.316704 4.378872 21 H 3.244608 3.995693 3.995646 4.764407 5.460758 22 O 3.507088 2.769299 4.312060 4.234153 5.179884 23 O 4.259823 4.312078 2.769298 3.790585 4.634585 11 12 13 14 15 11 H 0.000000 12 C 2.200183 0.000000 13 H 2.926505 1.094137 0.000000 14 H 2.337058 1.097449 1.759818 0.000000 15 C 4.959469 4.528646 5.384028 4.959465 0.000000 16 C 2.696400 2.929061 3.936382 3.301789 2.307384 17 C 3.301813 2.482287 3.443840 2.696395 2.307388 18 H 5.844899 5.524541 6.414141 5.844891 1.096758 19 H 2.450791 3.316675 4.378845 3.399732 3.103724 20 H 3.399780 2.702606 3.690091 2.450802 3.103717 21 H 5.386781 4.764419 5.460782 5.386788 1.099744 22 O 4.658152 3.790583 4.634582 4.043750 1.413534 23 O 4.043749 4.234155 5.179897 4.658132 1.413532 16 17 18 19 20 16 C 0.000000 17 C 1.553804 0.000000 18 H 3.159015 3.159015 0.000000 19 H 1.097056 2.212411 3.730207 0.000000 20 H 2.212410 1.097057 3.730192 2.375608 0.000000 21 H 2.904992 2.905002 1.800131 3.866318 3.866321 22 O 2.363282 1.424971 2.049530 3.097921 2.040221 23 O 1.424970 2.363281 2.049526 2.040217 3.097902 21 22 23 21 H 0.000000 22 O 2.073094 0.000000 23 O 2.073096 2.287652 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 0.632216 0.669348 1.479913 2 6 0 0.632220 -0.669401 1.479890 3 6 0 0.731381 -1.294557 0.107836 4 6 0 0.731369 1.294554 0.107881 5 1 0 0.566528 1.277719 2.377898 6 1 0 0.566535 -1.277805 2.377853 7 1 0 0.712574 -2.387806 0.141961 8 1 0 0.712549 2.387801 0.142045 9 6 0 2.034368 0.778006 -0.570692 10 1 0 2.901509 1.169744 -0.030560 11 1 0 2.094665 1.168568 -1.594518 12 6 0 2.034372 -0.777972 -0.570725 13 1 0 2.901522 -1.169730 -0.030621 14 1 0 2.094660 -1.168490 -1.594569 15 6 0 -2.344551 0.000000 0.282751 16 6 0 -0.440415 0.776909 -0.763529 17 6 0 -0.440414 -0.776895 -0.763546 18 1 0 -3.404969 -0.000004 0.002764 19 1 0 -0.349275 1.187823 -1.776631 20 1 0 -0.349293 -1.187784 -1.776660 21 1 0 -2.243202 0.000000 1.377815 22 8 0 -1.726686 -1.143825 -0.272214 23 8 0 -1.726698 1.143827 -0.272219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406883 1.1622971 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941696 0.664726 -0.045469 0.360506 0.367828 -0.047095 2 C 0.664726 4.941696 0.360505 -0.045469 -0.047095 0.367828 3 C -0.045469 0.360505 5.082383 0.008009 0.005446 -0.042708 4 C 0.360506 -0.045469 0.008009 5.082385 -0.042708 0.005446 5 H 0.367828 -0.047095 0.005446 -0.042708 0.592201 -0.006758 6 H -0.047095 0.367828 -0.042708 0.005446 -0.006758 0.592201 7 H 0.006232 -0.036686 0.369219 0.000148 -0.000137 -0.005661 8 H -0.036686 0.006232 0.000148 0.369219 -0.005661 -0.000137 9 C -0.029883 -0.030771 -0.043914 0.327551 0.003026 -0.000116 10 H -0.004543 0.002201 0.001518 -0.025572 0.000506 -0.000009 11 H 0.005205 0.000968 0.001133 -0.036319 -0.000170 0.000018 12 C -0.030771 -0.029883 0.327552 -0.043914 -0.000116 0.003026 13 H 0.002201 -0.004543 -0.025572 0.001518 -0.000009 0.000506 14 H 0.000968 0.005205 -0.036319 0.001133 0.000018 -0.000170 15 C 0.001171 0.001171 0.000408 0.000408 -0.000082 -0.000082 16 C -0.026687 -0.028432 -0.048107 0.343218 0.002309 0.000063 17 C -0.028431 -0.026688 0.343219 -0.048107 0.000063 0.002309 18 H 0.000368 0.000368 -0.000444 -0.000444 -0.000003 -0.000003 19 H 0.005960 0.000872 0.002838 -0.064674 -0.000173 0.000019 20 H 0.000872 0.005960 -0.064674 0.002838 0.000019 -0.000173 21 H 0.001423 0.001422 0.002649 0.002649 0.000313 0.000313 22 O -0.000935 0.005344 -0.049862 0.000023 -0.000027 0.000132 23 O 0.005344 -0.000935 0.000024 -0.049861 0.000132 -0.000027 7 8 9 10 11 12 1 C 0.006232 -0.036686 -0.029883 -0.004543 0.005205 -0.030771 2 C -0.036686 0.006232 -0.030771 0.002201 0.000968 -0.029883 3 C 0.369219 0.000148 -0.043914 0.001518 0.001133 0.327552 4 C 0.000148 0.369219 0.327551 -0.025572 -0.036319 -0.043914 5 H -0.000137 -0.005661 0.003026 0.000506 -0.000170 -0.000116 6 H -0.005661 -0.000137 -0.000116 -0.000009 0.000018 0.003026 7 H 0.606830 0.000001 0.005288 -0.000133 -0.000157 -0.036562 8 H 0.000001 0.606830 -0.036562 -0.002562 -0.001858 0.005288 9 C 0.005288 -0.036562 5.111681 0.367222 0.360620 0.351544 10 H -0.000133 -0.002562 0.367222 0.583397 -0.036783 -0.030269 11 H -0.000157 -0.001858 0.360620 -0.036783 0.605968 -0.032473 12 C -0.036562 0.005288 0.351544 -0.030269 -0.032473 5.111680 13 H -0.002562 -0.000133 -0.030269 -0.009863 0.004279 0.367223 14 H -0.001858 -0.000157 -0.032473 0.004279 -0.008683 0.360620 15 C -0.000365 -0.000365 -0.000047 0.000002 -0.000008 -0.000047 16 C 0.005480 -0.037270 -0.033795 0.003783 -0.005205 -0.016249 17 C -0.037270 0.005480 -0.016249 0.000220 0.001435 -0.033795 18 H -0.000004 -0.000004 0.000014 0.000000 0.000000 0.000014 19 H -0.000193 -0.003932 0.000160 -0.000230 0.006535 0.000491 20 H -0.003932 -0.000193 0.000491 0.000020 -0.000441 0.000160 21 H 0.000090 0.000090 -0.000086 0.000001 -0.000003 -0.000086 22 O 0.000432 -0.000065 0.000215 0.000001 0.000001 0.002811 23 O -0.000065 0.000432 0.002811 -0.000061 0.000069 0.000215 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.000368 2 C -0.004543 0.005205 0.001171 -0.028432 -0.026688 0.000368 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 -0.000444 4 C 0.001518 0.001133 0.000408 0.343218 -0.048107 -0.000444 5 H -0.000009 0.000018 -0.000082 0.002309 0.000063 -0.000003 6 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 -0.000003 7 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 -0.000004 8 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 -0.000004 9 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 0.000014 10 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000000 11 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 0.000000 12 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 0.000014 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000000 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 0.000000 15 C 0.000002 -0.000008 4.639604 -0.059601 -0.059601 0.364983 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.003252 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892630 0.003252 18 H 0.000000 0.000000 0.364983 0.003252 0.003252 0.627353 19 H 0.000020 -0.000441 0.006309 0.365726 -0.034798 0.000260 20 H -0.000230 0.006535 0.006308 -0.034799 0.365725 0.000260 21 H 0.000001 -0.000003 0.358832 0.001235 0.001236 -0.069858 22 O -0.000061 0.000069 0.264797 -0.036360 0.246285 -0.034085 23 O 0.000001 0.000001 0.264798 0.246286 -0.036360 -0.034085 19 20 21 22 23 1 C 0.005960 0.000872 0.001423 -0.000935 0.005344 2 C 0.000872 0.005960 0.001422 0.005344 -0.000935 3 C 0.002838 -0.064674 0.002649 -0.049862 0.000024 4 C -0.064674 0.002838 0.002649 0.000023 -0.049861 5 H -0.000173 0.000019 0.000313 -0.000027 0.000132 6 H 0.000019 -0.000173 0.000313 0.000132 -0.000027 7 H -0.000193 -0.003932 0.000090 0.000432 -0.000065 8 H -0.003932 -0.000193 0.000090 -0.000065 0.000432 9 C 0.000160 0.000491 -0.000086 0.000215 0.002811 10 H -0.000230 0.000020 0.000001 0.000001 -0.000061 11 H 0.006535 -0.000441 -0.000003 0.000001 0.000069 12 C 0.000491 0.000160 -0.000086 0.002811 0.000215 13 H 0.000020 -0.000230 0.000001 -0.000061 0.000001 14 H -0.000441 0.006535 -0.000003 0.000069 0.000001 15 C 0.006309 0.006308 0.358832 0.264797 0.264798 16 C 0.365726 -0.034799 0.001235 -0.036360 0.246286 17 C -0.034798 0.365725 0.001236 0.246285 -0.036360 18 H 0.000260 0.000260 -0.069858 -0.034085 -0.034085 19 H 0.627300 -0.005568 -0.000527 0.002296 -0.041649 20 H -0.005568 0.627301 -0.000527 -0.041649 0.002296 21 H -0.000527 -0.000527 0.673620 -0.049626 -0.049625 22 O 0.002296 -0.041649 -0.049626 8.247641 -0.048661 23 O -0.041649 0.002296 -0.049625 -0.048661 8.247636 Mulliken charges: 1 1 C -0.113998 2 C -0.113997 3 C -0.147984 4 C -0.147984 5 H 0.131077 6 H 0.131078 7 H 0.131865 8 H 0.131865 9 C -0.276459 10 H 0.146875 11 H 0.135870 12 C -0.276459 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.138806 19 H 0.133402 20 H 0.133402 21 H 0.126466 22 O -0.508717 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017081 3 C -0.016118 4 C -0.016119 9 C 0.006286 12 C 0.006286 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508717 23 O -0.508716 Electronic spatial extent (au): = 1343.1040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= -1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= 6.8158 XXY= -0.0001 XXZ= 3.2841 XZZ= -5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7033 YYYY= -445.6097 ZZZZ= -349.6681 XXXY= 0.0001 XXXZ= -5.4137 YYYX= -0.0003 YYYZ= -0.0002 ZZZX= 2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8158 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= 0.8283 ZZXY= 0.0001 N-N= 6.749066087347D+02 E-N=-2.515053747252D+03 KE= 4.960199762138D+02 1\1\GINC-CX1-1-12-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Nov-20 16\0\\# opt=noeigen b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine\\Title Card Required\\0,1\C,-0.6281012386,-0.6687500607,1.48734 76558\C,-0.6281532948,0.66999907,1.4867498422\C,-0.7332389368,1.294562 5821,0.1148678156\C,-0.7331341762,-1.2945477897,0.1160239287\H,-0.5585 281733,-1.2767335773,2.3853029594\H,-0.5586268709,1.2787902357,2.38416 10869\H,-0.7143237527,2.3878264158,0.1484424916\H,-0.7141279696,-2.387 7796301,0.15057529\C,-2.0390587847,-0.7783357256,-0.5571586783\H,-2.90 38541486,-1.1698715724,-0.0131333473\H,-2.1037462999,-1.1693394915,-1. 580548331\C,-2.0391185936,0.7776419925,-0.5578595841\H,-2.9039506917,1 .1696024696,-0.0141982275\H,-2.1038247136,1.1677186061,-1.581602024\C, 2.3434639623,0.0001851312,0.277102609\C,0.4348718797,-0.7772377371,-0. 7606415413\C,0.4348152625,0.776565765,-0.761325692\H,3.4026673594,0.00 01048099,-0.0074445679\H,0.339388303,-1.188589783,-1.7731656486\H,0.33 93208964,1.1870175496,-1.7742143182\H,2.2468269083,0.0006514403,1.3725 926305\O,1.7231760398,1.1437509812,-0.2756894809\O,1.7232700334,-1.143 9006816,-0.2747128686\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.5857 096\RMSD=5.526e-09\RMSF=2.677e-05\Dipole=-0.6590095,-0.0000146,0.03750 44\Quadrupole=-0.6956524,-1.3340932,2.0297455,0.0006538,1.4605785,0.00 14814\PG=C01 [X(C9H12O2)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 23 minutes 46.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Nov 23 13:47:59 2016.