Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90612/Gau-10685.inp" -scrdir="/home/scan-user-1/run/90612/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10686. 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 18-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6720310.cx1b/rwf ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- exots_opt_631g -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21311 -1.13115 0. C 0.31312 -1.13115 0. C -0.55739 1.27698 0. C -1.73085 0.30109 0.00078 H -1.58641 -1.67784 -0.9032 H -1.58644 -1.67883 0.90259 H -2.36856 0.48332 -0.9015 H -2.36696 0.4829 0.90428 C 1.03168 -0.07614 -1.79182 H 0.4837 -0.68277 -2.55714 C 0.78965 0.78187 -1.66743 H 0.13304 0.89071 -2.56799 H -0.93848 2.33124 0.00003 H 0.69419 -2.1854 0. C 0.29454 1.03324 1.24265 H 1.15094 1.75465 1.2555 H -0.31942 1.224 2.15952 C 0.81173 -0.3992 1.24298 H 1.93144 -0.40715 1.25689 H 0.46041 -0.93804 2.15961 C 2.34791 -0.4086 -1.14234 C 1.66298 1.78533 -1.13302 O 2.62171 0.87858 -0.58278 O 2.94222 -1.69441 -1.33825 O 1.16012 3.12195 -1.05883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1198 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5262 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(9,11) 0.9001 calculate D2E/DX2 analytically ! ! R16 R(9,21) 1.5049 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.4336 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.1198 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.1198 calculate D2E/DX2 analytically ! ! R21 R(15,18) 1.523 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1198 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.1198 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.43 calculate D2E/DX2 analytically ! ! R25 R(21,24) 1.43 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.4297 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.474 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2554 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 107.4693 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 109.0637 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 109.0686 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A11 A(9,2,18) 109.0639 calculate D2E/DX2 analytically ! ! A12 A(14,2,18) 109.8744 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 109.1023 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 109.0651 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 114.8232 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 103.8499 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 109.8724 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 97.8753 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 104.8766 calculate D2E/DX2 analytically ! ! A27 A(2,9,21) 80.1093 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 118.636 calculate D2E/DX2 analytically ! ! A29 A(10,9,21) 127.1037 calculate D2E/DX2 analytically ! ! A30 A(11,9,21) 112.7124 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 118.94 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 103.2162 calculate D2E/DX2 analytically ! ! A33 A(3,11,22) 86.1544 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 98.0001 calculate D2E/DX2 analytically ! ! A35 A(9,11,22) 123.7055 calculate D2E/DX2 analytically ! ! A36 A(12,11,22) 126.0824 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 109.4719 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 109.4747 calculate D2E/DX2 analytically ! ! A39 A(3,15,18) 109.8738 calculate D2E/DX2 analytically ! ! A40 A(16,15,17) 107.4666 calculate D2E/DX2 analytically ! ! A41 A(16,15,18) 110.2564 calculate D2E/DX2 analytically ! ! A42 A(17,15,18) 110.2576 calculate D2E/DX2 analytically ! ! A43 A(2,18,15) 109.8743 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 109.4741 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 109.4742 calculate D2E/DX2 analytically ! ! A46 A(15,18,19) 110.2578 calculate D2E/DX2 analytically ! ! A47 A(15,18,20) 110.2562 calculate D2E/DX2 analytically ! ! A48 A(19,18,20) 107.4643 calculate D2E/DX2 analytically ! ! A49 A(9,21,23) 97.9024 calculate D2E/DX2 analytically ! ! A50 A(9,21,24) 120.199 calculate D2E/DX2 analytically ! ! A51 A(23,21,24) 141.5727 calculate D2E/DX2 analytically ! ! A52 A(11,22,23) 96.2021 calculate D2E/DX2 analytically ! ! A53 A(11,22,25) 117.3468 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 143.9619 calculate D2E/DX2 analytically ! ! A55 A(21,23,22) 106.9705 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 59.4764 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 61.6752 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -179.3064 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 179.2401 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 58.7508 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -61.7415 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -55.217 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 67.285 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,21) 178.3364 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 65.2714 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -172.2265 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,21) -61.1751 calculate D2E/DX2 analytically ! ! D25 D(18,2,9,10) -174.2384 calculate D2E/DX2 analytically ! ! D26 D(18,2,9,11) -51.7364 calculate D2E/DX2 analytically ! ! D27 D(18,2,9,21) 59.315 calculate D2E/DX2 analytically ! ! D28 D(1,2,18,15) -59.5342 calculate D2E/DX2 analytically ! ! D29 D(1,2,18,19) 179.245 calculate D2E/DX2 analytically ! ! D30 D(1,2,18,20) 61.6849 calculate D2E/DX2 analytically ! ! D31 D(9,2,18,15) 59.4841 calculate D2E/DX2 analytically ! ! D32 D(9,2,18,19) -61.7367 calculate D2E/DX2 analytically ! ! D33 D(9,2,18,20) -179.2968 calculate D2E/DX2 analytically ! ! D34 D(14,2,18,15) 179.9743 calculate D2E/DX2 analytically ! ! D35 D(14,2,18,19) 58.7535 calculate D2E/DX2 analytically ! ! D36 D(14,2,18,20) -58.8066 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,1) 53.2714 calculate D2E/DX2 analytically ! ! D38 D(11,3,4,7) -67.9472 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,8) 174.4883 calculate D2E/DX2 analytically ! ! D40 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D41 D(13,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D43 D(15,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D44 D(15,3,4,7) 179.24 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,8) 61.6755 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,9) -47.2765 calculate D2E/DX2 analytically ! ! D47 D(4,3,11,12) 59.7742 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,22) -174.0298 calculate D2E/DX2 analytically ! ! D49 D(13,3,11,9) -171.0964 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,12) -64.0458 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,22) 62.1503 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 68.9177 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) 175.9683 calculate D2E/DX2 analytically ! ! D54 D(15,3,11,22) -57.8356 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,16) -179.299 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,17) -61.737 calculate D2E/DX2 analytically ! ! D57 D(4,3,15,18) 59.4837 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,16) 64.4808 calculate D2E/DX2 analytically ! ! D59 D(11,3,15,17) -177.9573 calculate D2E/DX2 analytically ! ! D60 D(11,3,15,18) -56.7366 calculate D2E/DX2 analytically ! ! D61 D(13,3,15,16) -58.8097 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,17) 58.7523 calculate D2E/DX2 analytically ! ! D63 D(13,3,15,18) 179.973 calculate D2E/DX2 analytically ! ! D64 D(2,9,11,3) -9.7412 calculate D2E/DX2 analytically ! ! D65 D(2,9,11,12) -119.7113 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,22) 96.3233 calculate D2E/DX2 analytically ! ! D67 D(10,9,11,3) 98.1118 calculate D2E/DX2 analytically ! ! D68 D(10,9,11,12) -11.8582 calculate D2E/DX2 analytically ! ! D69 D(10,9,11,22) -155.8237 calculate D2E/DX2 analytically ! ! D70 D(21,9,11,3) -95.0676 calculate D2E/DX2 analytically ! ! D71 D(21,9,11,12) 154.9623 calculate D2E/DX2 analytically ! ! D72 D(21,9,11,22) 10.9969 calculate D2E/DX2 analytically ! ! D73 D(2,9,21,23) -101.7734 calculate D2E/DX2 analytically ! ! D74 D(2,9,21,24) 83.4263 calculate D2E/DX2 analytically ! ! D75 D(10,9,21,23) 165.7905 calculate D2E/DX2 analytically ! ! D76 D(10,9,21,24) -9.0098 calculate D2E/DX2 analytically ! ! D77 D(11,9,21,23) 0.3219 calculate D2E/DX2 analytically ! ! D78 D(11,9,21,24) -174.4784 calculate D2E/DX2 analytically ! ! D79 D(3,11,22,23) 105.7272 calculate D2E/DX2 analytically ! ! D80 D(3,11,22,25) -60.6651 calculate D2E/DX2 analytically ! ! D81 D(9,11,22,23) -16.8303 calculate D2E/DX2 analytically ! ! D82 D(9,11,22,25) 176.7774 calculate D2E/DX2 analytically ! ! D83 D(12,11,22,23) -150.7078 calculate D2E/DX2 analytically ! ! D84 D(12,11,22,25) 42.8999 calculate D2E/DX2 analytically ! ! D85 D(3,15,18,2) 0.0447 calculate D2E/DX2 analytically ! ! D86 D(3,15,18,19) 120.794 calculate D2E/DX2 analytically ! ! D87 D(3,15,18,20) -120.7038 calculate D2E/DX2 analytically ! ! D88 D(16,15,18,2) -120.7007 calculate D2E/DX2 analytically ! ! D89 D(16,15,18,19) 0.0487 calculate D2E/DX2 analytically ! ! D90 D(16,15,18,20) 118.5509 calculate D2E/DX2 analytically ! ! D91 D(17,15,18,2) 120.7943 calculate D2E/DX2 analytically ! ! D92 D(17,15,18,19) -118.4563 calculate D2E/DX2 analytically ! ! D93 D(17,15,18,20) 0.0458 calculate D2E/DX2 analytically ! ! D94 D(9,21,23,22) -10.058 calculate D2E/DX2 analytically ! ! D95 D(24,21,23,22) 162.7019 calculate D2E/DX2 analytically ! ! D96 D(11,22,23,21) 13.6276 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,21) 172.8212 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 150 maximum allowed number of steps= 150. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213115 -1.131148 0.000000 2 6 0 0.313118 -1.131148 0.000000 3 6 0 -0.557388 1.276983 0.000000 4 6 0 -1.730853 0.301094 0.000781 5 1 0 -1.586407 -1.677845 -0.903203 6 1 0 -1.586439 -1.678832 0.902587 7 1 0 -2.368560 0.483316 -0.901503 8 1 0 -2.366964 0.482903 0.904278 9 6 0 1.031680 -0.076139 -1.791822 10 1 0 0.483703 -0.682770 -2.557139 11 6 0 0.789654 0.781866 -1.667434 12 1 0 0.133039 0.890706 -2.567994 13 1 0 -0.938476 2.331238 0.000032 14 1 0 0.694194 -2.185399 0.000002 15 6 0 0.294543 1.033239 1.242648 16 1 0 1.150936 1.754652 1.255504 17 1 0 -0.319419 1.223999 2.159518 18 6 0 0.811734 -0.399203 1.242975 19 1 0 1.931444 -0.407154 1.256890 20 1 0 0.460411 -0.938041 2.159612 21 6 0 2.347910 -0.408598 -1.142345 22 6 0 1.662976 1.785332 -1.133024 23 8 0 2.621708 0.878576 -0.582776 24 8 0 2.942217 -1.694413 -1.338252 25 8 0 1.160124 3.121946 -1.058826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 3.059865 2.200000 2.750764 3.314712 3.195228 10 H 3.101483 2.601750 3.385774 3.523521 2.830377 11 C 3.232807 2.582062 2.200000 3.060562 3.504267 12 H 3.534772 3.273364 2.687097 3.228054 3.510765 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.936098 3.256696 2.173207 3.462928 4.892351 17 H 3.317970 3.257351 2.173236 2.739351 4.405249 18 C 2.486110 1.526220 2.495813 2.915169 3.462959 19 H 3.462974 2.173228 3.257357 3.935968 4.319251 20 H 2.738960 2.173226 3.256712 3.316270 3.757341 21 C 3.808927 2.442827 3.547801 4.294963 4.140896 22 C 4.249882 3.407597 2.544047 3.873829 4.754461 23 O 4.368579 3.115799 3.256533 4.429313 4.934186 24 O 4.401701 3.003389 4.781982 5.254773 4.549503 25 O 4.984192 4.464004 2.734016 4.175849 5.532236 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 4.084484 3.559113 4.374044 0.000000 10 H 4.152991 3.498041 4.633196 1.119817 0.000000 11 C 4.278535 3.263449 4.082563 0.900122 1.740787 12 H 4.648016 3.033340 4.298021 1.531270 1.612113 13 H 4.161144 2.504540 2.504911 3.589947 4.200710 14 H 2.504507 4.161155 4.160317 2.788101 2.973410 15 C 3.317991 3.462935 2.738792 3.313925 4.173590 16 H 4.405291 4.319239 3.757170 3.556995 4.574109 17 H 3.407586 3.757318 2.513422 4.373661 5.150498 18 C 2.739443 3.935975 3.316165 3.059859 3.824772 19 H 3.757419 4.893019 4.403731 3.195902 4.088855 20 H 2.513658 4.403834 3.404261 4.084489 4.723711 21 C 4.612411 4.806101 5.216653 1.504929 2.356285 22 C 5.167479 4.242891 4.699716 2.073071 3.083880 23 O 5.143456 5.016033 5.220607 2.213925 3.302571 24 O 5.052754 5.756527 6.160929 2.544541 2.924620 25 O 5.868408 4.408937 4.822724 3.283523 4.144677 11 12 13 14 15 11 C 0.000000 12 H 1.119820 0.000000 13 H 2.857872 3.133374 0.000000 14 H 3.405013 4.046223 4.802668 0.000000 15 C 2.962584 3.816725 2.179273 3.473258 0.000000 16 H 3.101678 4.049895 2.504856 4.160397 1.119826 17 H 4.008876 4.760795 2.504514 4.161119 1.119817 18 C 3.141002 4.080193 3.473248 2.179287 1.522950 19 H 3.356951 4.421361 4.161120 2.504538 2.180454 20 H 4.208653 5.079541 4.160391 2.504890 2.180431 21 C 2.030045 2.937060 4.428551 2.682676 3.461705 22 C 1.433607 2.280395 2.889529 4.241343 2.842898 23 O 2.131257 3.183506 3.889062 3.666454 2.961721 24 O 3.297551 4.010809 5.749491 2.661879 4.594704 25 O 2.446145 2.882867 2.480024 5.431953 3.226253 16 17 18 19 20 16 H 0.000000 17 H 1.805762 0.000000 18 C 2.180437 2.180446 0.000000 19 H 2.298391 2.922633 1.119825 0.000000 20 H 2.923154 2.298380 1.119820 1.805737 0.000000 21 C 3.444137 4.547781 2.837195 2.435112 3.840036 22 C 2.442988 3.884046 3.337990 3.254345 4.438961 23 O 2.511962 4.036053 2.870904 2.348177 3.935987 24 O 4.672505 5.602659 3.588768 3.068136 4.355056 25 O 2.688066 4.018580 4.221155 4.290923 5.227947 21 22 23 24 25 21 C 0.000000 22 C 2.298381 0.000000 23 O 1.430000 1.429737 0.000000 24 O 1.430000 3.713112 2.700693 0.000000 25 O 3.725929 1.430000 2.719478 5.143077 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024217 -1.297263 -0.593286 2 6 0 -0.655447 -1.426728 0.069356 3 6 0 -1.314102 1.042440 -0.092690 4 6 0 -2.416299 0.171235 -0.688964 5 1 0 -1.989777 -1.756640 -1.613966 6 1 0 -2.783436 -1.863080 0.004568 7 1 0 -2.582457 0.459278 -1.758270 8 1 0 -3.374623 0.353270 -0.138985 9 6 0 0.829888 -0.333636 -1.130198 10 1 0 0.644034 -0.845862 -2.108498 11 6 0 0.601651 0.533072 -1.046857 12 1 0 0.414059 0.749626 -2.129406 13 1 0 -1.602459 2.123414 -0.163599 14 1 0 -0.367116 -2.507699 0.140290 15 6 0 -1.108518 0.655153 1.369198 16 1 0 -0.309569 1.299335 1.817218 17 1 0 -2.052401 0.843432 1.941582 18 6 0 -0.717424 -0.813563 1.465613 19 1 0 0.280247 -0.917265 1.963516 20 1 0 -1.462637 -1.373268 2.086407 21 6 0 1.708051 -0.813909 -0.006374 22 6 0 1.200871 1.425912 -0.098699 23 8 0 1.772923 0.410516 0.729476 24 8 0 2.261974 -2.131858 -0.039227 25 8 0 0.785029 2.793740 -0.130680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1022161 0.9398505 0.6790796 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 858.3372903073 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 2.43D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 1 forward-backward iterations EnCoef did 7 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.988378521 A.U. after 21 cycles NFock= 21 Conv=0.70D-08 -V/T= 2.0050 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 219 NBasis= 219 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 219 NOA= 48 NOB= 48 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.13224397D+02 **** Warning!!: The smallest alpha delta epsilon is 0.75862723D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 26 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=295507631. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 72 vectors produced by pass 0 Test12= 1.05D-14 1.28D-09 XBig12= 3.88D-01 1.68D-01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.05D-14 1.28D-09 XBig12= 3.74D-02 3.06D-02. 72 vectors produced by pass 2 Test12= 1.05D-14 1.28D-09 XBig12= 3.08D-04 2.46D-03. 72 vectors produced by pass 3 Test12= 1.05D-14 1.28D-09 XBig12= 1.26D-06 1.78D-04. 72 vectors produced by pass 4 Test12= 1.05D-14 1.28D-09 XBig12= 2.45D-09 6.33D-06. 68 vectors produced by pass 5 Test12= 1.05D-14 1.28D-09 XBig12= 2.80D-12 1.79D-07. 15 vectors produced by pass 6 Test12= 1.05D-14 1.28D-09 XBig12= 3.29D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 443 with 78 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.25228 -19.14986 -19.14703 -10.34685 -10.34619 Alpha occ. eigenvalues -- -10.24168 -10.24104 -10.22217 -10.21971 -10.21761 Alpha occ. eigenvalues -- -10.21061 -10.20971 -10.18751 -1.13431 -0.94861 Alpha occ. eigenvalues -- -0.94225 -0.92523 -0.86420 -0.77127 -0.75934 Alpha occ. eigenvalues -- -0.70297 -0.68106 -0.63004 -0.62322 -0.58040 Alpha occ. eigenvalues -- -0.54544 -0.52534 -0.51349 -0.50954 -0.47989 Alpha occ. eigenvalues -- -0.45657 -0.43760 -0.41807 -0.41681 -0.41139 Alpha occ. eigenvalues -- -0.40543 -0.39855 -0.39685 -0.38314 -0.38139 Alpha occ. eigenvalues -- -0.34098 -0.33047 -0.32505 -0.31709 -0.28918 Alpha occ. eigenvalues -- -0.26719 -0.25326 -0.19999 Alpha virt. eigenvalues -- -0.12412 -0.07761 -0.03088 0.01228 0.02387 Alpha virt. eigenvalues -- 0.06445 0.08379 0.11021 0.11586 0.12851 Alpha virt. eigenvalues -- 0.13538 0.14453 0.15539 0.15800 0.16470 Alpha virt. eigenvalues -- 0.17304 0.18917 0.19000 0.20880 0.21459 Alpha virt. eigenvalues -- 0.23339 0.24245 0.25319 0.27752 0.29933 Alpha virt. eigenvalues -- 0.31158 0.33379 0.39867 0.42276 0.46333 Alpha virt. eigenvalues -- 0.47319 0.47610 0.49270 0.50131 0.51324 Alpha virt. eigenvalues -- 0.53945 0.56040 0.57777 0.59500 0.59813 Alpha virt. eigenvalues -- 0.60297 0.62108 0.62747 0.64422 0.65903 Alpha virt. eigenvalues -- 0.67641 0.69080 0.69213 0.71045 0.73360 Alpha virt. eigenvalues -- 0.75873 0.76101 0.78528 0.78872 0.80030 Alpha virt. eigenvalues -- 0.80863 0.81445 0.82950 0.83774 0.84226 Alpha virt. eigenvalues -- 0.87750 0.88933 0.89191 0.90244 0.91503 Alpha virt. eigenvalues -- 0.92237 0.93334 0.94995 0.96063 0.98588 Alpha virt. eigenvalues -- 0.99065 1.02614 1.04925 1.06221 1.08909 Alpha virt. eigenvalues -- 1.10345 1.11377 1.14694 1.17644 1.23435 Alpha virt. eigenvalues -- 1.23905 1.26820 1.27972 1.30161 1.30738 Alpha virt. eigenvalues -- 1.33745 1.37148 1.38676 1.39513 1.41124 Alpha virt. eigenvalues -- 1.47408 1.51375 1.54117 1.58080 1.61180 Alpha virt. eigenvalues -- 1.64426 1.68266 1.69533 1.71376 1.73127 Alpha virt. eigenvalues -- 1.73754 1.75180 1.76401 1.79257 1.82274 Alpha virt. eigenvalues -- 1.83569 1.84135 1.86245 1.87686 1.89287 Alpha virt. eigenvalues -- 1.90879 1.92924 1.93311 1.95096 1.95411 Alpha virt. eigenvalues -- 1.97008 1.98613 2.00094 2.01257 2.05195 Alpha virt. eigenvalues -- 2.06838 2.08107 2.09688 2.13618 2.14601 Alpha virt. eigenvalues -- 2.16900 2.19006 2.21392 2.25584 2.27238 Alpha virt. eigenvalues -- 2.29647 2.31549 2.32905 2.37770 2.39921 Alpha virt. eigenvalues -- 2.40798 2.42231 2.44493 2.45088 2.49046 Alpha virt. eigenvalues -- 2.49660 2.53150 2.57671 2.59918 2.61827 Alpha virt. eigenvalues -- 2.66564 2.67761 2.69509 2.71747 2.73937 Alpha virt. eigenvalues -- 2.83930 2.91759 2.95139 2.98193 3.11010 Alpha virt. eigenvalues -- 3.14386 3.35513 3.81142 4.04817 4.11339 Alpha virt. eigenvalues -- 4.21811 4.23910 4.33933 4.40555 4.45630 Alpha virt. eigenvalues -- 4.47847 4.49452 4.56593 4.69230 4.78713 Alpha virt. eigenvalues -- 5.65462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.133910 0.356716 -0.042221 0.302893 0.369509 0.365483 2 C 0.356716 5.190354 -0.052535 -0.044397 -0.036028 -0.030033 3 C -0.042221 -0.052535 5.129216 0.347883 0.003008 0.001837 4 C 0.302893 -0.044397 0.347883 5.148348 -0.033863 -0.035132 5 H 0.369509 -0.036028 0.003008 -0.033863 0.579336 -0.031377 6 H 0.365483 -0.030033 0.001837 -0.035132 -0.031377 0.577679 7 H -0.034061 0.003111 -0.037011 0.371788 -0.011972 0.004409 8 H -0.035816 0.002473 -0.027434 0.358849 0.004295 -0.016478 9 C -0.006802 0.185100 -0.039157 -0.001009 -0.002712 0.001346 10 H -0.000454 -0.009946 0.001114 0.000134 0.001852 -0.000009 11 C -0.009031 -0.065965 0.194012 -0.015816 0.001261 -0.000301 12 H -0.000163 0.004305 0.000893 -0.002001 -0.000273 0.000027 13 H 0.005762 0.001249 0.354653 -0.042121 -0.000150 -0.000055 14 H -0.040897 0.346647 0.001476 0.005686 -0.001870 -0.003143 15 C -0.023723 -0.051706 0.381390 -0.050111 -0.000050 0.000530 16 H -0.000067 0.004063 -0.037518 0.005775 0.000010 0.000048 17 H 0.000566 0.003000 -0.035473 -0.005806 0.000032 -0.001019 18 C -0.047936 0.374706 -0.053093 -0.021881 0.005282 -0.005263 19 H 0.005548 -0.040945 0.003889 -0.000162 -0.000167 -0.000109 20 H -0.004592 -0.034239 0.002916 0.000791 -0.000041 0.005584 21 C 0.000596 0.025041 -0.000696 -0.000193 0.000050 0.000065 22 C 0.000153 0.000870 -0.006692 0.002058 -0.000002 -0.000002 23 O 0.000038 -0.010667 -0.007285 0.000017 0.000000 -0.000003 24 O 0.000410 -0.013053 0.000024 -0.000007 0.000022 -0.000013 25 O -0.000014 0.000200 -0.014820 0.001132 0.000000 0.000000 7 8 9 10 11 12 1 C -0.034061 -0.035816 -0.006802 -0.000454 -0.009031 -0.000163 2 C 0.003111 0.002473 0.185100 -0.009946 -0.065965 0.004305 3 C -0.037011 -0.027434 -0.039157 0.001114 0.194012 0.000893 4 C 0.371788 0.358849 -0.001009 0.000134 -0.015816 -0.002001 5 H -0.011972 0.004295 -0.002712 0.001852 0.001261 -0.000273 6 H 0.004409 -0.016478 0.001346 -0.000009 -0.000301 0.000027 7 H 0.580665 -0.031844 0.001051 -0.000205 -0.002594 0.001285 8 H -0.031844 0.584736 -0.000284 0.000000 0.001663 0.000059 9 C 0.001051 -0.000284 6.581002 0.442294 -0.897125 -0.093293 10 H -0.000205 0.000000 0.442294 0.642867 -0.113757 -0.072086 11 C -0.002594 0.001663 -0.897125 -0.113757 6.381836 0.369586 12 H 0.001285 0.000059 -0.093293 -0.072086 0.369586 0.661013 13 H -0.002360 -0.002182 0.002681 -0.000047 -0.009180 -0.000518 14 H -0.000166 -0.000031 -0.013611 0.000005 0.004473 -0.000247 15 C 0.005296 -0.005247 -0.006526 -0.000174 -0.011231 0.000859 16 H -0.000159 -0.000172 0.001426 -0.000006 -0.007008 0.000011 17 H -0.000044 0.006053 -0.000348 0.000004 0.002267 -0.000003 18 C -0.000038 0.000162 -0.022405 0.001199 -0.001675 -0.000014 19 H 0.000011 0.000037 -0.003713 0.000009 0.002047 -0.000045 20 H 0.000036 -0.000995 0.001821 -0.000013 -0.000689 0.000014 21 C 0.000009 -0.000002 0.299319 -0.044410 -0.048775 0.018047 22 C 0.000066 -0.000020 -0.068634 0.013051 0.334034 -0.042489 23 O 0.000000 -0.000001 -0.077212 0.002262 -0.086627 0.002785 24 O 0.000000 0.000000 -0.070666 -0.002362 0.025122 -0.000486 25 O 0.000032 -0.000031 0.025545 -0.000180 -0.076757 -0.002735 13 14 15 16 17 18 1 C 0.005762 -0.040897 -0.023723 -0.000067 0.000566 -0.047936 2 C 0.001249 0.346647 -0.051706 0.004063 0.003000 0.374706 3 C 0.354653 0.001476 0.381390 -0.037518 -0.035473 -0.053093 4 C -0.042121 0.005686 -0.050111 0.005775 -0.005806 -0.021881 5 H -0.000150 -0.001870 -0.000050 0.000010 0.000032 0.005282 6 H -0.000055 -0.003143 0.000530 0.000048 -0.001019 -0.005263 7 H -0.002360 -0.000166 0.005296 -0.000159 -0.000044 -0.000038 8 H -0.002182 -0.000031 -0.005247 -0.000172 0.006053 0.000162 9 C 0.002681 -0.013611 -0.006526 0.001426 -0.000348 -0.022405 10 H -0.000047 0.000005 -0.000174 -0.000006 0.000004 0.001199 11 C -0.009180 0.004473 -0.011231 -0.007008 0.002267 -0.001675 12 H -0.000518 -0.000247 0.000859 0.000011 -0.000003 -0.000014 13 H 0.550981 -0.000032 -0.040189 -0.001699 -0.002821 0.006066 14 H -0.000032 0.557232 0.006126 -0.000183 -0.000021 -0.037726 15 C -0.040189 0.006126 5.157790 0.361704 0.368708 0.299037 16 H -0.001699 -0.000183 0.361704 0.542833 -0.030522 -0.030067 17 H -0.002821 -0.000021 0.368708 -0.030522 0.594730 -0.041741 18 C 0.006066 -0.037726 0.299037 -0.030067 -0.041741 5.152019 19 H -0.000153 -0.001471 -0.031868 -0.011421 0.004305 0.370391 20 H -0.000049 -0.004033 -0.041023 0.004553 -0.018148 0.365245 21 C -0.000009 -0.003951 0.000273 0.000046 -0.000062 -0.009192 22 C -0.003486 0.000045 -0.010188 0.007858 0.000341 -0.000118 23 O 0.000033 0.000230 0.006249 -0.002711 0.000186 -0.001330 24 O 0.000000 0.008661 0.000069 -0.000010 0.000000 -0.001802 25 O 0.008907 0.000000 -0.007092 0.006977 -0.000211 0.000220 19 20 21 22 23 24 1 C 0.005548 -0.004592 0.000596 0.000153 0.000038 0.000410 2 C -0.040945 -0.034239 0.025041 0.000870 -0.010667 -0.013053 3 C 0.003889 0.002916 -0.000696 -0.006692 -0.007285 0.000024 4 C -0.000162 0.000791 -0.000193 0.002058 0.000017 -0.000007 5 H -0.000167 -0.000041 0.000050 -0.000002 0.000000 0.000022 6 H -0.000109 0.005584 0.000065 -0.000002 -0.000003 -0.000013 7 H 0.000011 0.000036 0.000009 0.000066 0.000000 0.000000 8 H 0.000037 -0.000995 -0.000002 -0.000020 -0.000001 0.000000 9 C -0.003713 0.001821 0.299319 -0.068634 -0.077212 -0.070666 10 H 0.000009 -0.000013 -0.044410 0.013051 0.002262 -0.002362 11 C 0.002047 -0.000689 -0.048775 0.334034 -0.086627 0.025122 12 H -0.000045 0.000014 0.018047 -0.042489 0.002785 -0.000486 13 H -0.000153 -0.000049 -0.000009 -0.003486 0.000033 0.000000 14 H -0.001471 -0.004033 -0.003951 0.000045 0.000230 0.008661 15 C -0.031868 -0.041023 0.000273 -0.010188 0.006249 0.000069 16 H -0.011421 0.004553 0.000046 0.007858 -0.002711 -0.000010 17 H 0.004305 -0.018148 -0.000062 0.000341 0.000186 0.000000 18 C 0.370391 0.365245 -0.009192 -0.000118 -0.001330 -0.001802 19 H 0.544936 -0.029832 0.003061 0.000057 -0.001279 0.002297 20 H -0.029832 0.594888 0.000593 -0.000097 0.000336 -0.000114 21 C 0.003061 0.000593 4.731050 -0.083878 0.171762 0.363289 22 C 0.000057 -0.000097 -0.083878 4.753993 0.185953 0.000511 23 O -0.001279 0.000336 0.171762 0.185953 8.340457 -0.019282 24 O 0.002297 -0.000114 0.363289 0.000511 -0.019282 8.239589 25 O -0.000019 0.000000 0.000488 0.354246 -0.017254 -0.000002 25 1 C -0.000014 2 C 0.000200 3 C -0.014820 4 C 0.001132 5 H 0.000000 6 H 0.000000 7 H 0.000032 8 H -0.000031 9 C 0.025545 10 H -0.000180 11 C -0.076757 12 H -0.002735 13 H 0.008907 14 H 0.000000 15 C -0.007092 16 H 0.006977 17 H -0.000211 18 C 0.000220 19 H -0.000019 20 H 0.000000 21 C 0.000488 22 C 0.354246 23 O -0.017254 24 O -0.000002 25 O 8.224670 Mulliken charges: 1 1 C -0.295804 2 C -0.108320 3 C -0.068377 4 C -0.292856 5 H 0.153848 6 H 0.165932 7 H 0.152695 8 H 0.162211 9 C -0.238090 10 H 0.138856 11 C 0.030228 12 H 0.155470 13 H 0.174719 14 H 0.176801 15 C -0.308902 16 H 0.186240 17 H 0.156026 18 C -0.300049 19 H 0.184594 20 H 0.157087 21 C 0.577478 22 C 0.562367 23 O -0.486657 24 O -0.532196 25 O -0.503302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023975 2 C 0.068481 3 C 0.106342 4 C 0.022050 9 C -0.099233 11 C 0.185698 15 C 0.033363 18 C 0.041632 21 C 0.577478 22 C 0.562367 23 O -0.486657 24 O -0.532196 25 O -0.503302 APT charges: 1 1 C -0.910985 2 C -0.624990 3 C -0.626899 4 C -0.928417 5 H 0.458555 6 H 0.586340 7 H 0.464981 8 H 0.580043 9 C -0.638268 10 H 0.472338 11 C -0.298335 12 H 0.496031 13 H 0.572600 14 H 0.533127 15 C -0.823554 16 H 0.354869 17 H 0.570447 18 C -0.812994 19 H 0.350666 20 H 0.567798 21 C -0.019940 22 C 0.096896 23 O -0.385621 24 O 0.027985 25 O -0.062674 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.133910 2 C -0.091863 3 C -0.054299 4 C 0.116607 9 C -0.165929 11 C 0.197696 15 C 0.101762 18 C 0.105471 21 C -0.019940 22 C 0.096896 23 O -0.385621 24 O 0.027985 25 O -0.062674 Electronic spatial extent (au): = 1900.4329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4903 Y= -1.0718 Z= -1.0156 Tot= 5.6854 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.0625 YY= -92.3837 ZZ= -70.0714 XY= 5.2622 XZ= -2.9379 YZ= -0.0605 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7767 YY= -12.5446 ZZ= 9.7678 XY= 5.2622 XZ= -2.9379 YZ= -0.0605 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.6874 YYY= -19.7199 ZZZ= -8.5064 XYY= -28.1580 XXY= 17.6470 XXZ= -0.8672 XZZ= 2.6297 YZZ= -0.2571 YYZ= 3.5617 XYZ= -0.4965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1124.2195 YYYY= -993.1228 ZZZZ= -404.8691 XXXY= 40.6835 XXXZ= -15.0075 YYYX= -0.4335 YYYZ= 2.0937 ZZZX= -3.6073 ZZZY= 0.9172 XXYY= -370.3383 XXZZ= -254.5776 YYZZ= -218.8585 XXYZ= -2.9830 YYXZ= 0.0266 ZZXY= 0.1660 N-N= 8.583372903073D+02 E-N=-3.146352597879D+03 KE= 6.099477342753D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 274.926 -48.244 364.046 -3.687 -15.551 151.083 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004160825 -0.017017923 -0.025785073 2 6 0.001260220 -0.059044681 0.043271262 3 6 -0.036969341 0.026787667 0.037882115 4 6 -0.008643705 0.016937262 -0.023459042 5 1 0.002920311 0.003124421 0.014044372 6 1 0.009527747 0.002334635 -0.010563143 7 1 0.004421264 -0.000301711 0.013996990 8 1 0.008017476 0.003555293 -0.010406710 9 6 0.531053302 -1.974341437 -0.235623014 10 1 0.036945857 -0.036956661 0.022911267 11 6 -0.622455980 1.936213421 0.197778476 12 1 -0.009586339 0.073792888 0.024731398 13 1 0.018120019 -0.013578761 -0.019329437 14 1 0.002784860 0.020032453 -0.015170222 15 6 0.011125356 0.028105438 -0.004000139 16 1 -0.016467762 -0.007018402 0.005274710 17 1 0.003923778 0.001424426 -0.012605047 18 6 0.025332076 -0.015947973 -0.003164567 19 1 -0.017999242 -0.004202841 0.007187385 20 1 0.003330212 0.001639503 -0.012945166 21 6 0.032619703 -0.147549010 -0.055815801 22 6 -0.083930810 0.122071235 0.012618116 23 8 0.039880001 0.013033581 0.001411024 24 8 -0.042493075 0.167054954 0.043267374 25 8 0.103123249 -0.140147779 0.004492872 ------------------------------------------------------------------- Cartesian Forces: Max 1.974341437 RMS 0.337603342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 1.713795358 RMS 0.145002167 Search for a saddle point. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05925 -0.02399 -0.01509 -0.00837 -0.00556 Eigenvalues --- -0.00354 0.00184 0.00601 0.00708 0.00960 Eigenvalues --- 0.01210 0.01959 0.02204 0.02773 0.02986 Eigenvalues --- 0.03027 0.03305 0.03900 0.03930 0.04309 Eigenvalues --- 0.04412 0.04584 0.04659 0.04814 0.05156 Eigenvalues --- 0.05376 0.05775 0.06121 0.06406 0.06516 Eigenvalues --- 0.06868 0.07028 0.07264 0.07770 0.07854 Eigenvalues --- 0.08811 0.09500 0.09981 0.10213 0.10774 Eigenvalues --- 0.12774 0.13257 0.14064 0.16411 0.17473 Eigenvalues --- 0.19461 0.21810 0.24261 0.24743 0.25470 Eigenvalues --- 0.27757 0.27979 0.28253 0.28295 0.28333 Eigenvalues --- 0.28454 0.28765 0.29188 0.29337 0.29444 Eigenvalues --- 0.29477 0.29566 0.30171 0.30414 0.33623 Eigenvalues --- 0.34020 0.43320 0.45867 4.86909 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D66 A27 1 -0.49139 -0.48871 -0.24685 0.23040 0.19049 D71 D69 D76 A33 D84 1 -0.18161 0.17980 -0.15679 0.15334 0.13262 RFO step: Lambda0=2.679392137D-02 Lambda=-7.60128907D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.05496843 RMS(Int)= 0.00224731 Iteration 2 RMS(Cart)= 0.00283189 RMS(Int)= 0.00116279 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00116279 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.03429 0.00000 -0.00154 -0.00177 2.88239 R2 2.87795 0.15882 0.00000 0.04005 0.03919 2.91714 R3 2.11616 -0.01383 0.00000 -0.00746 -0.00746 2.10870 R4 2.11615 -0.01283 0.00000 -0.00556 -0.00556 2.11059 R5 4.15740 -0.04115 0.00000 0.02438 0.02438 4.18177 R6 2.11840 -0.01789 0.00000 -0.01107 -0.01107 2.10734 R7 2.88414 0.03305 0.00000 -0.01301 -0.01363 2.87051 R8 2.88416 0.04123 0.00000 0.00627 0.00593 2.89009 R9 4.15740 -0.11537 0.00000 0.01430 0.01569 4.17309 R10 2.11842 -0.01893 0.00000 -0.01035 -0.01035 2.10807 R11 2.88415 0.00464 0.00000 -0.01334 -0.01348 2.87067 R12 2.11615 -0.01385 0.00000 -0.00656 -0.00656 2.10959 R13 2.11615 -0.01237 0.00000 -0.00558 -0.00558 2.11057 R14 2.11615 -0.01372 0.00000 -0.01144 -0.01144 2.10471 R15 1.70098 1.71380 0.00000 0.12434 0.12755 1.82854 R16 2.84390 -0.07541 0.00000 0.00609 0.00630 2.85021 R17 2.11615 -0.00709 0.00000 -0.00511 -0.00511 2.11104 R18 2.70913 -0.07473 0.00000 0.00652 0.00719 2.71631 R19 2.11617 -0.01706 0.00000 -0.00431 -0.00431 2.11186 R20 2.11615 -0.01223 0.00000 -0.00488 -0.00488 2.11127 R21 2.87796 0.09406 0.00000 -0.00727 -0.00838 2.86958 R22 2.11616 -0.01787 0.00000 -0.00606 -0.00606 2.11010 R23 2.11615 -0.01243 0.00000 -0.00475 -0.00475 2.11140 R24 2.70231 0.16789 0.00000 -0.01283 -0.01393 2.68838 R25 2.70231 -0.17381 0.00000 -0.04305 -0.04305 2.65926 R26 2.70181 0.14240 0.00000 0.00505 0.00447 2.70628 R27 2.70231 -0.16702 0.00000 -0.06789 -0.06789 2.63442 A1 1.91767 0.05929 0.00000 -0.01070 -0.01231 1.90536 A2 1.91065 -0.02820 0.00000 0.00636 0.00716 1.91781 A3 1.91068 -0.01106 0.00000 0.00586 0.00582 1.91651 A4 1.92433 0.04982 0.00000 0.01309 0.01231 1.93664 A5 1.92432 -0.07948 0.00000 -0.01640 -0.01465 1.90967 A6 1.87569 0.00794 0.00000 0.00225 0.00201 1.87770 A7 1.90352 0.00303 0.00000 -0.08938 -0.09150 1.81202 A8 1.91765 0.07100 0.00000 0.03932 0.03537 1.95302 A9 1.90361 -0.10352 0.00000 0.01384 0.01751 1.92112 A10 1.91767 -0.09478 0.00000 -0.05407 -0.05300 1.86467 A11 1.90352 0.11353 0.00000 0.08967 0.08920 1.99273 A12 1.91767 0.01092 0.00000 0.00084 0.00073 1.91840 A13 1.90419 0.01684 0.00000 -0.07452 -0.07658 1.82761 A14 1.91767 0.05819 0.00000 0.03728 0.03450 1.95217 A15 1.90355 -0.08584 0.00000 0.00103 0.00423 1.90777 A16 2.00404 -0.07727 0.00000 -0.04840 -0.04795 1.95609 A17 1.81252 0.06380 0.00000 0.09230 0.09250 1.90502 A18 1.91763 0.01968 0.00000 -0.00471 -0.00467 1.91296 A19 1.91766 0.06566 0.00000 0.00205 0.00031 1.91797 A20 1.92433 0.03300 0.00000 0.00615 0.00585 1.93018 A21 1.92433 -0.06677 0.00000 -0.01287 -0.01153 1.91280 A22 1.91069 -0.00985 0.00000 -0.00314 -0.00286 1.90783 A23 1.91065 -0.03280 0.00000 0.00496 0.00571 1.91636 A24 1.87568 0.00889 0.00000 0.00289 0.00262 1.87830 A25 1.70825 0.00023 0.00000 0.02144 0.02172 1.72997 A26 1.83044 -0.12702 0.00000 0.00857 0.00676 1.83721 A27 1.39817 0.10301 0.00000 -0.08424 -0.08378 1.31439 A28 2.07059 0.10221 0.00000 0.01890 0.01825 2.08884 A29 2.21838 0.06291 0.00000 0.01521 0.01390 2.23228 A30 1.96720 -0.16410 0.00000 -0.02153 -0.02105 1.94616 A31 2.07590 -0.16471 0.00000 -0.03953 -0.04100 2.03490 A32 1.80146 -0.05851 0.00000 0.02325 0.02559 1.82705 A33 1.50368 0.21469 0.00000 -0.05743 -0.06034 1.44334 A34 1.71042 0.14588 0.00000 0.02464 0.02368 1.73410 A35 2.15907 -0.18787 0.00000 -0.01865 -0.02129 2.13778 A36 2.20055 0.02190 0.00000 0.05343 0.05309 2.25364 A37 1.91065 -0.01960 0.00000 -0.00608 -0.00560 1.90505 A38 1.91069 -0.02126 0.00000 -0.01041 -0.01015 1.90054 A39 1.91766 0.06271 0.00000 0.00970 0.00838 1.92604 A40 1.87565 0.00787 0.00000 0.00284 0.00259 1.87824 A41 1.92434 0.02027 0.00000 -0.00483 -0.00478 1.91955 A42 1.92436 -0.05179 0.00000 0.00840 0.00918 1.93354 A43 1.91767 0.09085 0.00000 0.00299 0.00114 1.91881 A44 1.91068 -0.02389 0.00000 -0.00725 -0.00679 1.90390 A45 1.91069 -0.03281 0.00000 -0.00593 -0.00534 1.90534 A46 1.92436 0.01153 0.00000 -0.00513 -0.00488 1.91948 A47 1.92433 -0.06047 0.00000 0.01289 0.01371 1.93805 A48 1.87561 0.01221 0.00000 0.00223 0.00191 1.87752 A49 1.70872 0.04362 0.00000 0.02047 0.02084 1.72955 A50 2.09787 0.02556 0.00000 0.00772 0.00751 2.10538 A51 2.47091 -0.06994 0.00000 -0.02931 -0.02952 2.44139 A52 1.67904 -0.01267 0.00000 0.01155 0.01272 1.69176 A53 2.04809 0.05571 0.00000 0.03695 0.03672 2.08481 A54 2.51261 -0.03972 0.00000 -0.03996 -0.04136 2.47125 A55 1.86699 0.32724 0.00000 0.01952 0.01934 1.88633 D1 -1.03920 -0.15070 0.00000 -0.07748 -0.07517 -1.11437 D2 3.14105 -0.07980 0.00000 0.02046 0.02308 -3.11906 D3 1.03806 -0.07231 0.00000 -0.01333 -0.01251 1.02555 D4 1.07643 -0.06953 0.00000 -0.06400 -0.06322 1.01321 D5 -1.02650 0.00137 0.00000 0.03393 0.03503 -0.99147 D6 -3.12949 0.00886 0.00000 0.00014 -0.00056 -3.13005 D7 3.12833 -0.08283 0.00000 -0.05415 -0.05308 3.07525 D8 1.02539 -0.01193 0.00000 0.04379 0.04518 1.07057 D9 -1.07759 -0.00444 0.00000 0.01000 0.00958 -1.06801 D10 0.00091 -0.01819 0.00000 0.00873 0.00914 0.01006 D11 2.10837 0.03301 0.00000 0.01009 0.00954 2.11791 D12 -2.10649 0.02302 0.00000 0.00948 0.00921 -2.09729 D13 -2.10650 -0.05322 0.00000 -0.00066 0.00037 -2.10612 D14 0.00096 -0.00202 0.00000 0.00070 0.00076 0.00173 D15 2.06928 -0.01201 0.00000 0.00009 0.00043 2.06972 D16 2.10836 -0.04460 0.00000 -0.00137 -0.00053 2.10783 D17 -2.06737 0.00659 0.00000 -0.00002 -0.00014 -2.06751 D18 0.00095 -0.00340 0.00000 -0.00062 -0.00047 0.00048 D19 -0.96372 -0.05937 0.00000 0.03591 0.03390 -0.92982 D20 1.17434 0.00950 0.00000 0.06795 0.06546 1.23980 D21 3.11256 -0.12771 0.00000 0.02655 0.02515 3.13771 D22 1.13920 -0.02849 0.00000 -0.00469 -0.00239 1.13681 D23 -3.00592 0.04037 0.00000 0.02735 0.02916 -2.97676 D24 -1.06771 -0.09683 0.00000 -0.01405 -0.01114 -1.07885 D25 -3.04103 -0.00254 0.00000 0.01900 0.01931 -3.02173 D26 -0.90297 0.06633 0.00000 0.05104 0.05086 -0.85211 D27 1.03524 -0.07088 0.00000 0.00964 0.01056 1.04580 D28 -1.03907 0.06629 0.00000 0.00105 0.00019 -1.03888 D29 3.12841 0.00977 0.00000 0.01012 0.00978 3.13820 D30 1.07660 0.02806 0.00000 0.01511 0.01447 1.09107 D31 1.03819 0.07585 0.00000 -0.04634 -0.04754 0.99065 D32 -1.07751 0.01932 0.00000 -0.03728 -0.03794 -1.11545 D33 -3.12932 0.03761 0.00000 -0.03228 -0.03326 3.12060 D34 3.14114 0.03691 0.00000 -0.05636 -0.05570 3.08544 D35 1.02544 -0.01962 0.00000 -0.04729 -0.04610 0.97934 D36 -1.02637 -0.00133 0.00000 -0.04230 -0.04142 -1.06779 D37 0.92976 0.11425 0.00000 0.07680 0.07545 1.00522 D38 -1.18590 0.03816 0.00000 0.06989 0.06985 -1.11605 D39 3.04539 0.05229 0.00000 0.06534 0.06502 3.11041 D40 3.14108 0.06857 0.00000 -0.01154 -0.01357 3.12751 D41 1.02541 -0.00753 0.00000 -0.01845 -0.01917 1.00624 D42 -1.02647 0.00660 0.00000 -0.02301 -0.02400 -1.05048 D43 -1.03919 0.07497 0.00000 0.00620 0.00531 -1.03389 D44 3.12833 -0.00113 0.00000 -0.00071 -0.00030 3.12803 D45 1.07644 0.01300 0.00000 -0.00526 -0.00513 1.07131 D46 -0.82513 -0.01636 0.00000 -0.08474 -0.08169 -0.90682 D47 1.04326 0.05455 0.00000 -0.05607 -0.05449 0.98876 D48 -3.03739 0.12386 0.00000 -0.01281 -0.01230 -3.04970 D49 -2.98620 -0.05028 0.00000 -0.03999 -0.04034 -3.02654 D50 -1.11781 0.02063 0.00000 -0.01132 -0.01314 -1.13095 D51 1.08473 0.08994 0.00000 0.03194 0.02904 1.11377 D52 1.20284 -0.07505 0.00000 -0.06991 -0.06866 1.13418 D53 3.07123 -0.00414 0.00000 -0.04124 -0.04146 3.02976 D54 -1.00942 0.06517 0.00000 0.00202 0.00072 -1.00870 D55 -3.12936 -0.01116 0.00000 -0.00910 -0.00890 -3.13826 D56 -1.07751 -0.02546 0.00000 -0.01529 -0.01483 -1.09235 D57 1.03819 -0.06341 0.00000 -0.00539 -0.00469 1.03350 D58 1.12540 -0.02460 0.00000 0.02921 0.03004 1.15544 D59 -3.10594 -0.03891 0.00000 0.02302 0.02411 -3.08183 D60 -0.99024 -0.07686 0.00000 0.03292 0.03426 -0.95598 D61 -1.02642 0.01889 0.00000 0.03442 0.03347 -0.99295 D62 1.02542 0.00458 0.00000 0.02823 0.02754 1.05297 D63 3.14112 -0.03337 0.00000 0.03813 0.03769 -3.10438 D64 -0.17002 0.00208 0.00000 0.00931 0.00961 -0.16041 D65 -2.08936 0.03647 0.00000 -0.02038 -0.02058 -2.10994 D66 1.68116 0.02351 0.00000 -0.12064 -0.12000 1.56116 D67 1.71237 -0.03487 0.00000 0.04987 0.04988 1.76226 D68 -0.20697 -0.00048 0.00000 0.02017 0.01969 -0.18727 D69 -2.71964 -0.01344 0.00000 -0.08009 -0.07972 -2.79936 D70 -1.65924 -0.02341 0.00000 0.10430 0.10396 -1.55528 D71 2.70460 0.01098 0.00000 0.07461 0.07377 2.77838 D72 0.19193 -0.00199 0.00000 -0.02565 -0.02564 0.16629 D73 -1.77628 0.04931 0.00000 0.01880 0.01809 -1.75819 D74 1.45606 0.06029 0.00000 0.02974 0.02918 1.48524 D75 2.89359 -0.01924 0.00000 0.05706 0.05705 2.95064 D76 -0.15725 -0.00827 0.00000 0.06800 0.06814 -0.08911 D77 0.00562 -0.03405 0.00000 -0.00288 -0.00264 0.00298 D78 -3.04522 -0.02308 0.00000 0.00805 0.00845 -3.03677 D79 1.84529 -0.05029 0.00000 -0.05808 -0.05724 1.78805 D80 -1.05881 -0.04900 0.00000 -0.07151 -0.07137 -1.13017 D81 -0.29374 0.06009 0.00000 0.04082 0.04043 -0.25332 D82 3.08535 0.06138 0.00000 0.02738 0.02630 3.11165 D83 -2.63035 0.03684 0.00000 -0.06562 -0.06689 -2.69724 D84 0.74874 0.03813 0.00000 -0.07905 -0.08102 0.66772 D85 0.00078 -0.00394 0.00000 -0.00258 -0.00243 -0.00165 D86 2.10825 0.03230 0.00000 -0.01295 -0.01322 2.09503 D87 -2.10668 0.01701 0.00000 -0.00539 -0.00538 -2.11205 D88 -2.10662 -0.03296 0.00000 0.00182 0.00222 -2.10441 D89 0.00085 0.00328 0.00000 -0.00855 -0.00857 -0.00772 D90 2.06910 -0.01201 0.00000 -0.00099 -0.00072 2.06838 D91 2.10826 -0.02311 0.00000 -0.00390 -0.00370 2.10456 D92 -2.06745 0.01313 0.00000 -0.01426 -0.01449 -2.08194 D93 0.00080 -0.00216 0.00000 -0.00670 -0.00664 -0.00584 D94 -0.17555 0.02537 0.00000 0.02321 0.02303 -0.15252 D95 2.83968 0.02314 0.00000 0.01321 0.01321 2.85290 D96 0.23785 0.02807 0.00000 -0.02703 -0.02714 0.21071 D97 3.01630 0.05774 0.00000 0.02219 0.02030 3.03660 Item Value Threshold Converged? Maximum Force 1.713795 0.000450 NO RMS Force 0.145002 0.000300 NO Maximum Displacement 0.206703 0.001800 NO RMS Displacement 0.055453 0.001200 NO Predicted change in Energy=-2.607181D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159607 -1.133891 -0.035835 2 6 0 0.363870 -1.115496 0.036349 3 6 0 -0.510849 1.295657 0.033850 4 6 0 -1.684960 0.317632 -0.028562 5 1 0 -1.489484 -1.673212 -0.955340 6 1 0 -1.573598 -1.682986 0.844232 7 1 0 -2.287138 0.521824 -0.946123 8 1 0 -2.351778 0.470217 0.854312 9 6 0 0.970251 -0.119849 -1.844584 10 1 0 0.415200 -0.758173 -2.569103 11 6 0 0.719790 0.808202 -1.733782 12 1 0 0.023656 0.913249 -2.601139 13 1 0 -0.853815 2.357141 0.026129 14 1 0 0.793941 -2.144060 0.010570 15 6 0 0.297505 1.030338 1.292348 16 1 0 1.152551 1.748535 1.337093 17 1 0 -0.348993 1.218383 2.183919 18 6 0 0.817493 -0.396369 1.295104 19 1 0 1.933464 -0.395613 1.333097 20 1 0 0.449862 -0.955615 2.189790 21 6 0 2.267551 -0.430292 -1.140668 22 6 0 1.605120 1.783333 -1.158054 23 8 0 2.544163 0.856611 -0.601004 24 8 0 2.875272 -1.691760 -1.280823 25 8 0 1.192305 3.111360 -1.061266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525296 0.000000 3 C 2.515640 2.564917 0.000000 4 C 1.543686 2.501154 1.529368 0.000000 5 H 1.115874 2.174721 3.278781 2.204674 0.000000 6 H 1.116877 2.174512 3.264732 2.185554 1.801564 7 H 2.200305 3.267095 2.171259 1.116347 2.335491 8 H 2.187874 3.249352 2.177964 1.116868 2.934737 9 C 2.972566 2.212899 2.779538 3.246455 3.042037 10 H 3.006431 2.630342 3.442549 3.467330 2.658824 11 C 3.191689 2.638306 2.208304 2.988521 3.412371 12 H 3.488793 3.344832 2.715713 3.145200 3.418776 13 H 3.504947 3.679955 1.115542 2.203041 4.196558 14 H 2.199760 1.115154 3.678950 3.493767 2.523630 15 C 2.927650 2.487276 1.519094 2.486548 3.943934 16 H 3.942002 3.242935 2.161120 3.458896 4.893255 17 H 3.334305 3.250726 2.157537 2.737011 4.417803 18 C 2.494847 1.519007 2.493633 2.919616 3.466550 19 H 3.462097 2.159494 3.243933 3.931389 4.311122 20 H 2.752377 2.161080 3.261789 3.331623 3.764021 21 C 3.668940 2.340701 3.475327 4.173550 3.961629 22 C 4.172922 3.372019 2.477052 3.774739 4.643852 23 O 4.242572 3.008173 3.151015 4.301589 4.774501 24 O 4.259280 2.893815 4.703067 5.138242 4.376914 25 O 4.960358 4.444927 2.719704 4.141262 5.485922 6 7 8 9 10 6 H 0.000000 7 H 2.928429 0.000000 8 H 2.289531 1.802334 0.000000 9 C 4.017998 3.439413 4.320659 0.000000 10 H 4.057272 3.402217 4.569997 1.113763 0.000000 11 C 4.255797 3.121543 4.030756 0.967619 1.801129 12 H 4.600244 2.869157 4.216528 1.592391 1.716969 13 H 4.184497 2.523505 2.547599 3.600315 4.248624 14 H 2.552024 4.185122 4.176349 2.751384 2.952769 15 C 3.326254 3.456836 2.743047 3.408205 4.257162 16 H 4.410232 4.306896 3.761315 3.694206 4.699536 17 H 3.422333 3.746834 2.517688 4.445234 5.204035 18 C 2.752451 3.937627 3.315048 3.155541 3.901902 19 H 3.767732 4.883647 4.397976 3.331889 4.202826 20 H 2.536531 4.416780 3.415507 4.152768 4.763114 21 C 4.501500 4.657206 5.111659 1.508264 2.362020 22 C 5.111631 4.097071 4.629355 2.120491 3.141053 23 O 5.049180 4.855168 5.122253 2.230955 3.318648 24 O 4.930354 5.626940 6.046073 2.533344 2.929711 25 O 5.853794 4.338834 4.817219 3.332208 4.225015 11 12 13 14 15 11 C 0.000000 12 H 1.117114 0.000000 13 H 2.823602 3.123670 0.000000 14 H 3.429886 4.094082 4.793345 0.000000 15 C 3.063517 3.904862 2.165469 3.459221 0.000000 16 H 3.240645 4.181122 2.472758 4.128021 1.117548 17 H 4.081535 4.809237 2.491521 4.163624 1.117237 18 C 3.261087 4.186405 3.461992 2.169102 1.518515 19 H 3.511115 4.564943 4.129739 2.470760 2.170566 20 H 4.310259 5.160166 4.165976 2.505951 2.184634 21 C 2.069111 2.995521 4.344436 2.536509 3.454576 22 C 1.437411 2.310966 2.788890 4.177093 2.877730 23 O 2.147991 3.218183 3.767113 3.527226 2.943202 24 O 3.331829 4.081791 5.657545 2.490826 4.547078 25 O 2.445421 2.927224 2.436777 5.378380 3.266622 16 17 18 19 20 16 H 0.000000 17 H 1.803555 0.000000 18 C 2.171322 2.181308 0.000000 19 H 2.281931 2.922069 1.116618 0.000000 20 H 2.921180 2.316132 1.117306 1.802387 0.000000 21 C 3.482788 4.540629 2.834926 2.496464 3.830393 22 C 2.536097 3.912353 3.374825 3.325876 4.477110 23 O 2.547221 4.032000 2.854220 2.383645 3.931767 24 O 4.653695 5.556011 3.542301 3.065874 4.297637 25 O 2.758804 4.060811 4.242302 4.310586 5.259361 21 22 23 24 25 21 C 0.000000 22 C 2.310682 0.000000 23 O 1.422628 1.432104 0.000000 24 O 1.407220 3.701976 2.658191 0.000000 25 O 3.702129 1.394074 2.668943 5.094168 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.948712 -1.271963 -0.661904 2 6 0 -0.634453 -1.410257 0.099756 3 6 0 -1.261371 1.071763 -0.059447 4 6 0 -2.329102 0.221560 -0.749425 5 1 0 -1.846328 -1.718118 -1.679568 6 1 0 -2.755826 -1.830014 -0.128463 7 1 0 -2.423568 0.540861 -1.814955 8 1 0 -3.318768 0.385423 -0.258400 9 6 0 0.833746 -0.366439 -1.185452 10 1 0 0.640710 -0.900412 -2.143615 11 6 0 0.616824 0.573411 -1.108560 12 1 0 0.410061 0.800547 -2.182619 13 1 0 -1.497064 2.160647 -0.116144 14 1 0 -0.304248 -2.473087 0.169951 15 6 0 -1.146453 0.650219 1.395456 16 1 0 -0.368192 1.275332 1.897906 17 1 0 -2.120056 0.846733 1.907018 18 6 0 -0.773962 -0.818740 1.491886 19 1 0 0.194890 -0.931759 2.035380 20 1 0 -1.547487 -1.392400 2.058407 21 6 0 1.635327 -0.847540 -0.001868 22 6 0 1.191070 1.418031 -0.097120 23 8 0 1.707003 0.369701 0.730972 24 8 0 2.161586 -2.152377 0.024962 25 8 0 0.861210 2.772173 -0.066538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0834623 0.9646276 0.6997030 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 859.9350427411 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 3.57D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.003755 0.010513 0.008207 Ang= -1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.251857889 A.U. after 17 cycles NFock= 17 Conv=0.74D-08 -V/T= 2.0065 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 0.003366011 -0.006976928 -0.019907409 2 6 -0.003470649 -0.058473985 0.031911474 3 6 -0.041901221 0.020072220 0.029623945 4 6 -0.004548790 0.011059504 -0.021258533 5 1 0.001675256 0.003456487 0.012415421 6 1 0.009173519 0.001761998 -0.008990545 7 1 0.003177364 -0.001372235 0.012642740 8 1 0.007473681 0.003756502 -0.008886875 9 6 0.360022161 -1.361967844 -0.106369245 10 1 0.031362271 -0.024845949 0.020037303 11 6 -0.431631838 1.326123199 0.094116966 12 1 -0.005424105 0.064126894 0.021335893 13 1 0.014132865 -0.012927285 -0.018516658 14 1 -0.000847562 0.017239860 -0.013212450 15 6 0.013492487 0.029228802 -0.004533665 16 1 -0.014810489 -0.005941186 0.004611676 17 1 0.003786992 0.001265802 -0.011067592 18 6 0.026301658 -0.014571341 -0.004021739 19 1 -0.015817389 -0.004417674 0.006385447 20 1 0.002728291 0.001916346 -0.011524503 21 6 0.028630728 -0.139990210 -0.055917999 22 6 -0.073615462 0.117706504 0.008727249 23 8 0.037380149 0.013028340 0.004932222 24 8 -0.041327102 0.158994921 0.035798706 25 8 0.090691176 -0.138252744 0.001668171 ------------------------------------------------------------------- Cartesian Forces: Max 1.361967844 RMS 0.232939807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.186040447 RMS 0.101179529 Search for a saddle point. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05326 -0.01809 -0.00929 -0.00593 -0.00359 Eigenvalues --- 0.00174 0.00600 0.00707 0.00950 0.01025 Eigenvalues --- 0.01578 0.02063 0.02650 0.02770 0.02980 Eigenvalues --- 0.03074 0.03399 0.03904 0.03931 0.04309 Eigenvalues --- 0.04413 0.04604 0.04660 0.04819 0.05195 Eigenvalues --- 0.05384 0.05791 0.06159 0.06405 0.06547 Eigenvalues --- 0.06858 0.07103 0.07501 0.07777 0.07985 Eigenvalues --- 0.09017 0.09499 0.10012 0.10202 0.10827 Eigenvalues --- 0.12770 0.13253 0.14118 0.16394 0.17503 Eigenvalues --- 0.19448 0.21776 0.24259 0.24740 0.25473 Eigenvalues --- 0.27754 0.27979 0.28251 0.28291 0.28332 Eigenvalues --- 0.28452 0.28764 0.29188 0.29337 0.29444 Eigenvalues --- 0.29473 0.29568 0.30169 0.30400 0.33615 Eigenvalues --- 0.34005 0.43325 0.45859 4.74779 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D66 D71 1 -0.55174 -0.53042 -0.19276 0.16762 -0.14892 A27 D69 D76 D54 A33 1 0.14631 0.14214 -0.12699 -0.12225 0.11847 RFO step: Lambda0=2.274201510D-02 Lambda=-4.87692059D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.03800409 RMS(Int)= 0.00107030 Iteration 2 RMS(Cart)= 0.00109689 RMS(Int)= 0.00052763 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00052763 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88239 0.02271 0.00000 -0.00598 -0.00605 2.87634 R2 2.91714 0.11619 0.00000 0.00580 0.00551 2.92265 R3 2.10870 -0.01240 0.00000 -0.00474 -0.00474 2.10396 R4 2.11059 -0.01135 0.00000 -0.00453 -0.00453 2.10606 R5 4.18177 -0.03414 0.00000 0.06809 0.06778 4.24956 R6 2.10734 -0.01592 0.00000 -0.00645 -0.00645 2.10088 R7 2.87051 0.01715 0.00000 0.00276 0.00247 2.87298 R8 2.89009 0.02892 0.00000 -0.00637 -0.00650 2.88358 R9 4.17309 -0.07443 0.00000 0.16450 0.16522 4.33831 R10 2.10807 -0.01652 0.00000 -0.00490 -0.00490 2.10317 R11 2.87067 0.00320 0.00000 -0.01189 -0.01181 2.85886 R12 2.10959 -0.01236 0.00000 -0.00681 -0.00681 2.10278 R13 2.11057 -0.01097 0.00000 -0.00396 -0.00396 2.10661 R14 2.10471 -0.01442 0.00000 -0.01190 -0.01190 2.09281 R15 1.82854 1.18604 0.00000 0.08340 0.08470 1.91323 R16 2.85021 -0.05220 0.00000 0.00847 0.00856 2.85876 R17 2.11104 -0.00715 0.00000 -0.00711 -0.00711 2.10393 R18 2.71631 -0.04316 0.00000 -0.00143 -0.00109 2.71522 R19 2.11186 -0.01496 0.00000 -0.00658 -0.00658 2.10528 R20 2.11127 -0.01081 0.00000 -0.00344 -0.00344 2.10783 R21 2.86958 0.06407 0.00000 0.01391 0.01359 2.88317 R22 2.11010 -0.01559 0.00000 -0.00910 -0.00910 2.10100 R23 2.11140 -0.01109 0.00000 -0.00519 -0.00519 2.10621 R24 2.68838 0.11195 0.00000 -0.04269 -0.04335 2.64503 R25 2.65926 -0.16394 0.00000 -0.09744 -0.09744 2.56182 R26 2.70628 0.09527 0.00000 0.03973 0.03949 2.74578 R27 2.63442 -0.15844 0.00000 -0.12597 -0.12597 2.50845 A1 1.90536 0.03732 0.00000 0.02580 0.02526 1.93062 A2 1.91781 -0.01604 0.00000 -0.00481 -0.00448 1.91334 A3 1.91651 -0.00967 0.00000 -0.01502 -0.01518 1.90133 A4 1.93664 0.03448 0.00000 -0.00853 -0.00886 1.92778 A5 1.90967 -0.05256 0.00000 0.00421 0.00495 1.91462 A6 1.87770 0.00513 0.00000 -0.00239 -0.00256 1.87514 A7 1.81202 -0.00736 0.00000 0.04309 0.04292 1.85494 A8 1.95302 0.05046 0.00000 -0.00154 -0.00194 1.95108 A9 1.92112 -0.06449 0.00000 -0.01525 -0.01455 1.90657 A10 1.86467 -0.06245 0.00000 -0.00595 -0.00551 1.85916 A11 1.99273 0.07926 0.00000 -0.01518 -0.01594 1.97679 A12 1.91840 0.00724 0.00000 -0.00302 -0.00327 1.91512 A13 1.82761 0.00784 0.00000 0.01461 0.01404 1.84166 A14 1.95217 0.04360 0.00000 0.00089 0.00093 1.95310 A15 1.90777 -0.05770 0.00000 0.01424 0.01455 1.92233 A16 1.95609 -0.05727 0.00000 -0.02699 -0.02668 1.92941 A17 1.90502 0.05035 0.00000 -0.00862 -0.00862 1.89640 A18 1.91296 0.01255 0.00000 0.00653 0.00599 1.91895 A19 1.91797 0.04355 0.00000 -0.01790 -0.01845 1.89952 A20 1.93018 0.02583 0.00000 0.01296 0.01287 1.94305 A21 1.91280 -0.04753 0.00000 -0.00227 -0.00191 1.91089 A22 1.90783 -0.00749 0.00000 0.00833 0.00840 1.91623 A23 1.91636 -0.02127 0.00000 0.00006 0.00028 1.91664 A24 1.87830 0.00568 0.00000 -0.00075 -0.00085 1.87746 A25 1.72997 -0.00332 0.00000 0.00933 0.00944 1.73941 A26 1.83721 -0.08716 0.00000 0.01016 0.01001 1.84722 A27 1.31439 0.07326 0.00000 0.01049 0.01088 1.32527 A28 2.08884 0.07046 0.00000 0.00202 0.00167 2.09051 A29 2.23228 0.04301 0.00000 0.00264 0.00212 2.23440 A30 1.94616 -0.11327 0.00000 -0.01069 -0.01047 1.93569 A31 2.03490 -0.11536 0.00000 -0.04483 -0.04469 1.99021 A32 1.82705 -0.04300 0.00000 -0.01732 -0.01626 1.81079 A33 1.44334 0.13922 0.00000 -0.01825 -0.01941 1.42393 A34 1.73410 0.10941 0.00000 0.03513 0.03387 1.76797 A35 2.13778 -0.13718 0.00000 -0.01705 -0.01861 2.11917 A36 2.25364 0.01840 0.00000 0.02865 0.02801 2.28165 A37 1.90505 -0.01422 0.00000 -0.00004 -0.00003 1.90502 A38 1.90054 -0.01603 0.00000 -0.00266 -0.00260 1.89794 A39 1.92604 0.04546 0.00000 0.00536 0.00524 1.93128 A40 1.87824 0.00507 0.00000 -0.00080 -0.00081 1.87742 A41 1.91955 0.01193 0.00000 0.00099 0.00098 1.92053 A42 1.93354 -0.03349 0.00000 -0.00302 -0.00295 1.93059 A43 1.91881 0.05925 0.00000 -0.00100 -0.00154 1.91727 A44 1.90390 -0.01367 0.00000 0.00866 0.00880 1.91269 A45 1.90534 -0.02396 0.00000 -0.00579 -0.00571 1.89964 A46 1.91948 0.00642 0.00000 0.00954 0.00949 1.92897 A47 1.93805 -0.03670 0.00000 -0.00833 -0.00805 1.92999 A48 1.87752 0.00725 0.00000 -0.00290 -0.00293 1.87458 A49 1.72955 0.03460 0.00000 0.02483 0.02471 1.75426 A50 2.10538 0.03005 0.00000 0.01494 0.01505 2.12043 A51 2.44139 -0.06532 0.00000 -0.03900 -0.03898 2.40242 A52 1.69176 -0.00130 0.00000 0.00942 0.00977 1.70153 A53 2.08481 0.05268 0.00000 0.05990 0.06017 2.14498 A54 2.47125 -0.04773 0.00000 -0.05884 -0.06028 2.41097 A55 1.88633 0.22126 0.00000 0.00648 0.00625 1.89258 D1 -1.11437 -0.10641 0.00000 0.02332 0.02452 -1.08985 D2 -3.11906 -0.05227 0.00000 0.00700 0.00748 -3.11158 D3 1.02555 -0.05056 0.00000 0.02275 0.02308 1.04863 D4 1.01321 -0.04993 0.00000 0.02628 0.02697 1.04018 D5 -0.99147 0.00421 0.00000 0.00996 0.00993 -0.98154 D6 -3.13005 0.00593 0.00000 0.02571 0.02553 -3.10452 D7 3.07525 -0.05914 0.00000 0.01141 0.01228 3.08753 D8 1.07057 -0.00500 0.00000 -0.00491 -0.00477 1.06580 D9 -1.06801 -0.00329 0.00000 0.01084 0.01084 -1.05717 D10 0.01006 -0.00964 0.00000 -0.04701 -0.04670 -0.03664 D11 2.11791 0.02610 0.00000 -0.03994 -0.04012 2.07779 D12 -2.09729 0.01931 0.00000 -0.03438 -0.03447 -2.13175 D13 -2.10612 -0.03626 0.00000 -0.05257 -0.05205 -2.15818 D14 0.00173 -0.00052 0.00000 -0.04550 -0.04548 -0.04375 D15 2.06972 -0.00731 0.00000 -0.03994 -0.03982 2.02989 D16 2.10783 -0.03060 0.00000 -0.04706 -0.04660 2.06123 D17 -2.06751 0.00514 0.00000 -0.04000 -0.04002 -2.10753 D18 0.00048 -0.00165 0.00000 -0.03443 -0.03437 -0.03389 D19 -0.92982 -0.04536 0.00000 -0.06126 -0.06129 -0.99111 D20 1.23980 -0.00219 0.00000 -0.05106 -0.05124 1.18856 D21 3.13771 -0.09078 0.00000 -0.06209 -0.06178 3.07593 D22 1.13681 -0.01930 0.00000 -0.04509 -0.04506 1.09175 D23 -2.97676 0.02388 0.00000 -0.03489 -0.03501 -3.01177 D24 -1.07885 -0.06472 0.00000 -0.04593 -0.04555 -1.12440 D25 -3.02173 -0.00458 0.00000 -0.06279 -0.06283 -3.08456 D26 -0.85211 0.03860 0.00000 -0.05259 -0.05278 -0.90489 D27 1.04580 -0.05000 0.00000 -0.06362 -0.06332 0.98248 D28 -1.03888 0.04549 0.00000 0.02318 0.02307 -1.01581 D29 3.13820 0.00958 0.00000 0.00663 0.00673 -3.13826 D30 1.09107 0.02227 0.00000 0.00848 0.00852 1.09960 D31 0.99065 0.04213 0.00000 0.05770 0.05727 1.04792 D32 -1.11545 0.00622 0.00000 0.04115 0.04093 -1.07453 D33 3.12060 0.01892 0.00000 0.04300 0.04272 -3.11986 D34 3.08544 0.02064 0.00000 0.03754 0.03736 3.12280 D35 0.97934 -0.01527 0.00000 0.02099 0.02101 1.00035 D36 -1.06779 -0.00258 0.00000 0.02284 0.02281 -1.04498 D37 1.00522 0.08814 0.00000 0.03716 0.03665 1.04187 D38 -1.11605 0.03338 0.00000 0.02712 0.02715 -1.08890 D39 3.11041 0.04339 0.00000 0.02306 0.02301 3.13342 D40 3.12751 0.04789 0.00000 0.01417 0.01367 3.14118 D41 1.00624 -0.00687 0.00000 0.00413 0.00416 1.01041 D42 -1.05048 0.00315 0.00000 0.00007 0.00003 -1.05045 D43 -1.03389 0.05282 0.00000 0.03276 0.03208 -1.00180 D44 3.12803 -0.00193 0.00000 0.02273 0.02258 -3.13258 D45 1.07131 0.00808 0.00000 0.01867 0.01844 1.08974 D46 -0.90682 -0.00974 0.00000 -0.03948 -0.03942 -0.94624 D47 0.98876 0.04410 0.00000 -0.02782 -0.02799 0.96078 D48 -3.04970 0.09363 0.00000 -0.00322 -0.00371 -3.05341 D49 -3.02654 -0.03582 0.00000 -0.03484 -0.03449 -3.06103 D50 -1.13095 0.01801 0.00000 -0.02318 -0.02306 -1.15401 D51 1.11377 0.06754 0.00000 0.00143 0.00122 1.11499 D52 1.13418 -0.04877 0.00000 -0.01940 -0.01928 1.11490 D53 3.02976 0.00506 0.00000 -0.00774 -0.00784 3.02192 D54 -1.00870 0.05459 0.00000 0.01687 0.01644 -0.99226 D55 -3.13826 -0.00879 0.00000 0.01632 0.01608 -3.12219 D56 -1.09235 -0.01980 0.00000 0.01383 0.01361 -1.07874 D57 1.03350 -0.04298 0.00000 0.01175 0.01157 1.04507 D58 1.15544 -0.01426 0.00000 -0.00402 -0.00378 1.15166 D59 -3.08183 -0.02528 0.00000 -0.00651 -0.00624 -3.08807 D60 -0.95598 -0.04845 0.00000 -0.00859 -0.00828 -0.96427 D61 -0.99295 0.01600 0.00000 0.03092 0.03092 -0.96203 D62 1.05297 0.00499 0.00000 0.02844 0.02846 1.08142 D63 -3.10438 -0.01819 0.00000 0.02635 0.02642 -3.07796 D64 -0.16041 0.00297 0.00000 0.03561 0.03498 -0.12543 D65 -2.10994 0.03102 0.00000 0.05169 0.05137 -2.05857 D66 1.56116 0.02235 0.00000 -0.03124 -0.03109 1.53007 D67 1.76226 -0.02762 0.00000 0.05551 0.05490 1.81716 D68 -0.18727 0.00044 0.00000 0.07159 0.07129 -0.11598 D69 -2.79936 -0.00824 0.00000 -0.01133 -0.01117 -2.81052 D70 -1.55528 -0.02311 0.00000 0.02276 0.02186 -1.53341 D71 2.77838 0.00495 0.00000 0.03884 0.03826 2.81663 D72 0.16629 -0.00372 0.00000 -0.04408 -0.04420 0.12209 D73 -1.75819 0.02713 0.00000 -0.00521 -0.00465 -1.76283 D74 1.48524 0.03720 0.00000 -0.00787 -0.00777 1.47747 D75 2.95064 -0.01439 0.00000 -0.02475 -0.02477 2.92587 D76 -0.08911 -0.00431 0.00000 -0.02741 -0.02790 -0.11701 D77 0.00298 -0.02069 0.00000 0.01161 0.01191 0.01489 D78 -3.03677 -0.01061 0.00000 0.00894 0.00878 -3.02799 D79 1.78805 -0.03360 0.00000 -0.01152 -0.01096 1.77709 D80 -1.13017 -0.03458 0.00000 -0.03145 -0.03246 -1.16264 D81 -0.25332 0.03905 0.00000 0.05715 0.05678 -0.19653 D82 3.11165 0.03807 0.00000 0.03723 0.03528 -3.13626 D83 -2.69724 0.02406 0.00000 -0.04695 -0.04720 -2.74444 D84 0.66772 0.02308 0.00000 -0.06687 -0.06870 0.59902 D85 -0.00165 -0.00382 0.00000 -0.01663 -0.01662 -0.01828 D86 2.09503 0.02071 0.00000 -0.00053 -0.00062 2.09441 D87 -2.11205 0.01078 0.00000 -0.00325 -0.00330 -2.11535 D88 -2.10441 -0.02293 0.00000 -0.02065 -0.02060 -2.12500 D89 -0.00772 0.00160 0.00000 -0.00455 -0.00460 -0.01232 D90 2.06838 -0.00833 0.00000 -0.00728 -0.00727 2.06111 D91 2.10456 -0.01586 0.00000 -0.01841 -0.01837 2.08619 D92 -2.08194 0.00866 0.00000 -0.00231 -0.00237 -2.08431 D93 -0.00584 -0.00127 0.00000 -0.00504 -0.00504 -0.01088 D94 -0.15252 0.01769 0.00000 0.02178 0.02135 -0.13117 D95 2.85290 0.01725 0.00000 0.03290 0.03246 2.88536 D96 0.21071 0.01418 0.00000 -0.03415 -0.03459 0.17612 D97 3.03660 0.04497 0.00000 0.02979 0.02609 3.06269 Item Value Threshold Converged? Maximum Force 1.186040 0.000450 NO RMS Force 0.101180 0.000300 NO Maximum Displacement 0.157805 0.001800 NO RMS Displacement 0.037708 0.001200 NO Predicted change in Energy=-1.541334D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181535 -1.123927 -0.000573 2 6 0 0.340343 -1.129148 0.024457 3 6 0 -0.541263 1.290867 0.054307 4 6 0 -1.720979 0.325478 -0.014571 5 1 0 -1.542776 -1.682156 -0.893585 6 1 0 -1.559957 -1.656926 0.902075 7 1 0 -2.318863 0.525966 -0.931381 8 1 0 -2.389197 0.482059 0.863883 9 6 0 1.005603 -0.139499 -1.882106 10 1 0 0.493451 -0.789984 -2.617667 11 6 0 0.736231 0.832759 -1.797325 12 1 0 0.020999 0.935572 -2.644334 13 1 0 -0.873096 2.353171 0.046851 14 1 0 0.749857 -2.162512 0.003862 15 6 0 0.284567 1.016784 1.291877 16 1 0 1.128434 1.742771 1.336283 17 1 0 -0.352096 1.185102 2.192147 18 6 0 0.823269 -0.410547 1.274156 19 1 0 1.934841 -0.407921 1.296575 20 1 0 0.473042 -0.972655 2.170603 21 6 0 2.295094 -0.409230 -1.138469 22 6 0 1.601600 1.798529 -1.178525 23 8 0 2.558212 0.861649 -0.614285 24 8 0 2.920180 -1.609596 -1.217157 25 8 0 1.275812 3.078560 -1.046588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522093 0.000000 3 C 2.498837 2.575770 0.000000 4 C 1.546600 2.523194 1.525925 0.000000 5 H 1.113367 2.166739 3.277254 2.198867 0.000000 6 H 1.114479 2.158681 3.232016 2.189999 1.795919 7 H 2.209540 3.274814 2.171754 1.112745 2.340843 8 H 2.187447 3.278874 2.173579 1.114771 2.913580 9 C 3.048416 2.248768 2.861544 3.337385 3.138662 10 H 3.125104 2.668200 3.541188 3.595005 2.813299 11 C 3.276395 2.706417 2.295734 3.077893 3.512181 12 H 3.560491 3.389321 2.779395 3.212842 3.516108 13 H 3.491074 3.687748 1.112951 2.198685 4.197232 14 H 2.192933 1.111740 3.687188 3.506489 2.508449 15 C 2.898711 2.492888 1.512843 2.491370 3.924246 16 H 3.916771 3.254211 2.153036 3.457264 4.882396 17 H 3.290532 3.245628 2.148797 2.735397 4.377285 18 C 2.480541 1.520314 2.498957 2.945462 3.451704 19 H 3.450660 2.163533 3.249645 3.952467 4.302824 20 H 2.733956 2.155932 3.260529 3.357657 3.735795 21 C 3.727271 2.385734 3.515389 4.234593 4.050871 22 C 4.204065 3.407232 2.523778 3.816307 4.699304 23 O 4.278418 3.047984 3.199685 4.354149 4.833948 24 O 4.305812 2.903101 4.691577 5.170211 4.475259 25 O 4.979317 4.441513 2.776612 4.198246 5.534642 6 7 8 9 10 6 H 0.000000 7 H 2.950003 0.000000 8 H 2.294418 1.797177 0.000000 9 C 4.078768 3.521193 4.410381 0.000000 10 H 4.166132 3.533327 4.695630 1.107465 0.000000 11 C 4.331024 3.190232 4.119869 1.012440 1.834447 12 H 4.668777 2.928641 4.280456 1.645058 1.789264 13 H 4.157411 2.527026 2.543062 3.669304 4.341259 14 H 2.529357 4.185647 4.193692 2.777564 2.970183 15 C 3.271535 3.458559 2.760095 3.454135 4.311910 16 H 4.355906 4.301950 3.766469 3.730423 4.738329 17 H 3.346690 3.749541 2.531469 4.494158 5.267848 18 C 2.715082 3.951512 3.359317 3.173122 3.924160 19 H 3.732191 4.891823 4.435830 3.322581 4.188659 20 H 2.492082 4.434287 3.466428 4.171597 4.791796 21 C 4.536737 4.712332 5.171691 1.512791 2.361973 22 C 5.124891 4.129229 4.672364 2.146204 3.162202 23 O 5.059830 4.898887 5.177444 2.240594 3.317328 24 O 4.956310 5.664792 6.074145 2.503786 2.919281 25 O 5.853520 4.410294 4.880984 3.335717 4.248059 11 12 13 14 15 11 C 0.000000 12 H 1.113352 0.000000 13 H 2.881418 3.170405 0.000000 14 H 3.495155 4.140326 4.798668 0.000000 15 C 3.127464 3.945861 2.162453 3.461705 0.000000 16 H 3.286555 4.209904 2.457914 4.143658 1.114064 17 H 4.150239 4.857264 2.497623 4.148422 1.115418 18 C 3.314722 4.220218 3.467285 2.165276 1.525709 19 H 3.542340 4.582415 4.131579 2.480702 2.180185 20 H 4.367292 5.198970 4.169356 2.487399 2.183014 21 C 2.099210 3.040992 4.367295 2.601283 3.461547 22 C 1.436833 2.321980 2.816610 4.220586 2.906645 23 O 2.172564 3.250233 3.799423 3.577401 2.971023 24 O 3.327360 4.113389 5.629403 2.550863 4.487714 25 O 2.428657 2.952921 2.517857 5.371117 3.271376 16 17 18 19 20 16 H 0.000000 17 H 1.798740 0.000000 18 C 2.175721 2.184098 0.000000 19 H 2.297246 2.927430 1.111800 0.000000 20 H 2.915332 2.310244 1.114559 1.794353 0.000000 21 C 3.480890 4.543402 2.826133 2.461549 3.819329 22 C 2.559542 3.943938 3.391380 3.332505 4.491076 23 O 2.573977 4.055931 2.862641 2.377348 3.932964 24 O 4.579167 5.490126 3.470071 2.955295 4.227422 25 O 2.735713 4.089581 4.214796 4.252091 5.235178 21 22 23 24 25 21 C 0.000000 22 C 2.314462 0.000000 23 O 1.399689 1.453003 0.000000 24 O 1.355657 3.654513 2.569344 0.000000 25 O 3.634838 1.327412 2.597331 4.971101 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.059411 -1.151345 -0.644363 2 6 0 -0.731224 -1.388847 0.060107 3 6 0 -1.247945 1.132692 -0.037004 4 6 0 -2.364289 0.362140 -0.735914 5 1 0 -2.029805 -1.604453 -1.660927 6 1 0 -2.868151 -1.663646 -0.073792 7 1 0 -2.446419 0.695143 -1.794482 8 1 0 -3.339206 0.575787 -0.239319 9 6 0 0.843561 -0.420819 -1.220493 10 1 0 0.657405 -0.949686 -2.175545 11 6 0 0.677177 0.575830 -1.156916 12 1 0 0.448555 0.826858 -2.217231 13 1 0 -1.416730 2.232177 -0.073109 14 1 0 -0.477852 -2.470205 0.109450 15 6 0 -1.120943 0.676927 1.399952 16 1 0 -0.316167 1.263326 1.899562 17 1 0 -2.076780 0.896315 1.931368 18 6 0 -0.799633 -0.813122 1.465530 19 1 0 0.169292 -0.980435 1.984463 20 1 0 -1.583979 -1.358143 2.039983 21 6 0 1.606618 -0.918856 -0.012917 22 6 0 1.263742 1.367946 -0.111457 23 8 0 1.740790 0.270505 0.712720 24 8 0 2.057696 -2.195018 0.062878 25 8 0 1.060755 2.674725 0.003206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0999992 0.9409571 0.6946391 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 857.5932791098 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 4.37D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 -0.005528 -0.001257 0.026228 Ang= -3.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.408320514 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0071 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 0.000554961 -0.009542168 -0.023081442 2 6 -0.004975423 -0.051064001 0.031293664 3 6 -0.040079930 0.023557369 0.026459685 4 6 0.001931467 0.009375557 -0.017884960 5 1 0.001423148 0.002634425 0.010998444 6 1 0.007167293 0.001693664 -0.007981804 7 1 0.002879722 -0.001698214 0.010585368 8 1 0.006393508 0.003523717 -0.007769061 9 6 0.288207092 -1.051293687 -0.036445978 10 1 0.026452197 -0.020107421 0.018194238 11 6 -0.353455851 1.011213416 0.036632223 12 1 -0.003584873 0.057931846 0.019269654 13 1 0.013279217 -0.010698021 -0.017766227 14 1 0.000745462 0.015091760 -0.014482815 15 6 0.013647169 0.025305689 -0.004202655 16 1 -0.012573385 -0.005192979 0.004524601 17 1 0.003320997 0.001343509 -0.009476286 18 6 0.022906157 -0.011773231 -0.006151272 19 1 -0.013123525 -0.003567855 0.006206805 20 1 0.002104993 0.001192674 -0.010255780 21 6 0.027735557 -0.126203984 -0.054796731 22 6 -0.059273825 0.101108250 0.009775437 23 8 0.033004439 0.015311908 0.007993890 24 8 -0.039697066 0.141609989 0.029242850 25 8 0.075010499 -0.119752212 -0.000881847 ------------------------------------------------------------------- Cartesian Forces: Max 1.051293687 RMS 0.180081764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.923181481 RMS 0.079078133 Search for a saddle point. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04565 -0.01433 -0.01111 -0.00577 -0.00371 Eigenvalues --- 0.00292 0.00625 0.00719 0.00959 0.01118 Eigenvalues --- 0.01574 0.02096 0.02656 0.02777 0.03006 Eigenvalues --- 0.03131 0.03556 0.03912 0.03986 0.04309 Eigenvalues --- 0.04420 0.04615 0.04751 0.04816 0.05237 Eigenvalues --- 0.05429 0.05824 0.06193 0.06404 0.06594 Eigenvalues --- 0.06867 0.07131 0.07679 0.07778 0.08598 Eigenvalues --- 0.09497 0.09686 0.10188 0.10739 0.12499 Eigenvalues --- 0.12748 0.13243 0.15046 0.16425 0.18274 Eigenvalues --- 0.19441 0.21727 0.24258 0.24747 0.25490 Eigenvalues --- 0.27755 0.27981 0.28250 0.28290 0.28332 Eigenvalues --- 0.28453 0.28763 0.29188 0.29337 0.29443 Eigenvalues --- 0.29482 0.29599 0.30168 0.30394 0.33667 Eigenvalues --- 0.33998 0.43272 0.45852 4.61886 Eigenvectors required to have negative eigenvalues: R5 R9 D70 A27 D76 1 -0.54489 -0.46715 -0.19472 0.17306 -0.17269 D66 D69 R27 D71 D75 1 0.15342 0.14813 -0.14263 -0.13530 -0.13502 RFO step: Lambda0=4.090909769D-02 Lambda=-3.70722010D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03850939 RMS(Int)= 0.00137536 Iteration 2 RMS(Cart)= 0.00179659 RMS(Int)= 0.00053242 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00053241 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87634 0.01844 0.00000 0.00151 0.00153 2.87787 R2 2.92265 0.09153 0.00000 0.01427 0.01411 2.93676 R3 2.10396 -0.01061 0.00000 -0.00656 -0.00656 2.09740 R4 2.10606 -0.00971 0.00000 -0.00489 -0.00489 2.10117 R5 4.24956 -0.03194 0.00000 0.15184 0.15188 4.40144 R6 2.10088 -0.01348 0.00000 -0.00698 -0.00698 2.09391 R7 2.87298 0.01103 0.00000 -0.01515 -0.01536 2.85762 R8 2.88358 0.01972 0.00000 -0.00985 -0.00999 2.87360 R9 4.33831 -0.05563 0.00000 0.04608 0.04620 4.38451 R10 2.10317 -0.01405 0.00000 -0.00487 -0.00487 2.09830 R11 2.85886 0.00460 0.00000 0.00176 0.00187 2.86073 R12 2.10278 -0.01058 0.00000 -0.00533 -0.00533 2.09745 R13 2.10661 -0.00946 0.00000 -0.00429 -0.00429 2.10232 R14 2.09281 -0.01250 0.00000 -0.01119 -0.01119 2.08161 R15 1.91323 0.92318 0.00000 0.06918 0.07049 1.98373 R16 2.85876 -0.04127 0.00000 0.00047 0.00102 2.85978 R17 2.10393 -0.00700 0.00000 -0.00213 -0.00213 2.10180 R18 2.71522 -0.02683 0.00000 0.02235 0.02262 2.73784 R19 2.10528 -0.01273 0.00000 -0.00712 -0.00712 2.09816 R20 2.10783 -0.00934 0.00000 -0.00479 -0.00479 2.10305 R21 2.88317 0.05177 0.00000 0.00234 0.00221 2.88538 R22 2.10100 -0.01300 0.00000 -0.00618 -0.00618 2.09481 R23 2.10621 -0.00951 0.00000 -0.00373 -0.00373 2.10248 R24 2.64503 0.08589 0.00000 0.01316 0.01246 2.65749 R25 2.56182 -0.14539 0.00000 -0.10635 -0.10635 2.45547 R26 2.74578 0.07181 0.00000 -0.02521 -0.02608 2.71970 R27 2.50845 -0.13398 0.00000 -0.14336 -0.14336 2.36509 A1 1.93062 0.02934 0.00000 -0.01132 -0.01158 1.91904 A2 1.91334 -0.01154 0.00000 0.00456 0.00478 1.91811 A3 1.90133 -0.00864 0.00000 0.00148 0.00137 1.90270 A4 1.92778 0.02558 0.00000 0.00973 0.00949 1.93728 A5 1.91462 -0.03960 0.00000 -0.00495 -0.00458 1.91004 A6 1.87514 0.00348 0.00000 0.00079 0.00075 1.87589 A7 1.85494 -0.00706 0.00000 -0.03304 -0.03353 1.82141 A8 1.95108 0.03913 0.00000 0.00482 0.00430 1.95539 A9 1.90657 -0.04729 0.00000 0.01191 0.01239 1.91896 A10 1.85916 -0.04721 0.00000 -0.01572 -0.01560 1.84356 A11 1.97679 0.05819 0.00000 0.03222 0.03222 2.00900 A12 1.91512 0.00647 0.00000 -0.00108 -0.00107 1.91405 A13 1.84166 0.00261 0.00000 -0.00085 -0.00111 1.84054 A14 1.95310 0.03637 0.00000 0.00410 0.00400 1.95710 A15 1.92233 -0.04437 0.00000 -0.00413 -0.00386 1.91846 A16 1.92941 -0.04614 0.00000 -0.00488 -0.00446 1.92495 A17 1.89640 0.04215 0.00000 0.02218 0.02191 1.91831 A18 1.91895 0.00907 0.00000 -0.01505 -0.01517 1.90378 A19 1.89952 0.03356 0.00000 0.00961 0.00919 1.90870 A20 1.94305 0.02024 0.00000 0.00116 0.00109 1.94414 A21 1.91089 -0.03704 0.00000 -0.00454 -0.00425 1.90664 A22 1.91623 -0.00628 0.00000 0.00071 0.00071 1.91694 A23 1.91664 -0.01629 0.00000 -0.00514 -0.00491 1.91173 A24 1.87746 0.00455 0.00000 -0.00212 -0.00220 1.87526 A25 1.73941 -0.00684 0.00000 0.00322 0.00359 1.74299 A26 1.84722 -0.06550 0.00000 -0.04159 -0.04137 1.80584 A27 1.32527 0.06289 0.00000 -0.06780 -0.06748 1.25779 A28 2.09051 0.05672 0.00000 0.00455 0.00282 2.09333 A29 2.23440 0.03113 0.00000 0.02180 0.01931 2.25370 A30 1.93569 -0.08853 0.00000 -0.00225 -0.00451 1.93118 A31 1.99021 -0.08713 0.00000 0.00750 0.00729 1.99749 A32 1.81079 -0.03350 0.00000 0.03511 0.03541 1.84620 A33 1.42393 0.10167 0.00000 -0.01469 -0.01527 1.40866 A34 1.76797 0.08821 0.00000 0.01548 0.01432 1.78228 A35 2.11917 -0.10963 0.00000 -0.03456 -0.03366 2.08550 A36 2.28165 0.01640 0.00000 0.00507 0.00473 2.28638 A37 1.90502 -0.01147 0.00000 0.00357 0.00365 1.90867 A38 1.89794 -0.01294 0.00000 -0.00901 -0.00905 1.88888 A39 1.93128 0.03667 0.00000 0.00162 0.00153 1.93281 A40 1.87742 0.00381 0.00000 -0.00178 -0.00179 1.87563 A41 1.92053 0.00907 0.00000 0.00375 0.00361 1.92414 A42 1.93059 -0.02632 0.00000 0.00166 0.00182 1.93241 A43 1.91727 0.04436 0.00000 0.00136 0.00094 1.91821 A44 1.91269 -0.00946 0.00000 -0.00113 -0.00107 1.91163 A45 1.89964 -0.01917 0.00000 -0.00272 -0.00253 1.89711 A46 1.92897 0.00414 0.00000 -0.00093 -0.00077 1.92820 A47 1.92999 -0.02665 0.00000 0.00343 0.00352 1.93352 A48 1.87458 0.00529 0.00000 -0.00012 -0.00019 1.87439 A49 1.75426 0.02693 0.00000 0.01183 0.01244 1.76670 A50 2.12043 0.03213 0.00000 0.03250 0.03189 2.15232 A51 2.40242 -0.05935 0.00000 -0.04727 -0.04754 2.35488 A52 1.70153 0.00466 0.00000 0.02391 0.02392 1.72546 A53 2.14498 0.04857 0.00000 0.05025 0.05038 2.19536 A54 2.41097 -0.04992 0.00000 -0.06692 -0.06770 2.34327 A55 1.89258 0.16970 0.00000 0.00361 0.00306 1.89564 D1 -1.08985 -0.07960 0.00000 -0.04706 -0.04641 -1.13626 D2 -3.11158 -0.03931 0.00000 -0.01143 -0.01093 -3.12251 D3 1.04863 -0.04078 0.00000 -0.02138 -0.02107 1.02756 D4 1.04018 -0.03596 0.00000 -0.03925 -0.03896 1.00122 D5 -0.98154 0.00432 0.00000 -0.00362 -0.00349 -0.98503 D6 -3.10452 0.00285 0.00000 -0.01357 -0.01363 -3.11815 D7 3.08753 -0.04335 0.00000 -0.03485 -0.03452 3.05301 D8 1.06580 -0.00307 0.00000 0.00079 0.00096 1.06676 D9 -1.05717 -0.00453 0.00000 -0.00917 -0.00918 -1.06636 D10 -0.03664 -0.00558 0.00000 0.03248 0.03262 -0.00402 D11 2.07779 0.02165 0.00000 0.04046 0.04036 2.11814 D12 -2.13175 0.01609 0.00000 0.03563 0.03560 -2.09615 D13 -2.15818 -0.02781 0.00000 0.02778 0.02805 -2.13013 D14 -0.04375 -0.00058 0.00000 0.03576 0.03578 -0.00797 D15 2.02989 -0.00613 0.00000 0.03093 0.03103 2.06092 D16 2.06123 -0.02322 0.00000 0.02396 0.02420 2.08543 D17 -2.10753 0.00401 0.00000 0.03194 0.03194 -2.07559 D18 -0.03389 -0.00155 0.00000 0.02712 0.02718 -0.00670 D19 -0.99111 -0.03415 0.00000 0.05826 0.05830 -0.93280 D20 1.18856 -0.00060 0.00000 0.04797 0.04689 1.23544 D21 3.07593 -0.06906 0.00000 0.03803 0.03880 3.11473 D22 1.09175 -0.01611 0.00000 0.03929 0.03979 1.13154 D23 -3.01177 0.01744 0.00000 0.02900 0.02837 -2.98339 D24 -1.12440 -0.05102 0.00000 0.01906 0.02029 -1.10411 D25 -3.08456 -0.00506 0.00000 0.04666 0.04708 -3.03748 D26 -0.90489 0.02850 0.00000 0.03637 0.03566 -0.86923 D27 0.98248 -0.03997 0.00000 0.02643 0.02758 1.01005 D28 -1.01581 0.03593 0.00000 -0.00919 -0.00922 -1.02503 D29 -3.13826 0.00848 0.00000 -0.00819 -0.00817 3.13676 D30 1.09960 0.01850 0.00000 -0.00583 -0.00589 1.09371 D31 1.04792 0.03160 0.00000 -0.02245 -0.02255 1.02538 D32 -1.07453 0.00416 0.00000 -0.02144 -0.02150 -1.09603 D33 -3.11986 0.01418 0.00000 -0.01909 -0.01922 -3.13908 D34 3.12280 0.01392 0.00000 -0.02226 -0.02208 3.10072 D35 1.00035 -0.01353 0.00000 -0.02126 -0.02104 0.97931 D36 -1.04498 -0.00351 0.00000 -0.01891 -0.01876 -1.06374 D37 1.04187 0.07021 0.00000 0.00956 0.00908 1.05095 D38 -1.08890 0.02775 0.00000 0.00156 0.00135 -1.08755 D39 3.13342 0.03574 0.00000 0.00681 0.00653 3.13995 D40 3.14118 0.03613 0.00000 0.00540 0.00519 -3.13681 D41 1.01041 -0.00634 0.00000 -0.00261 -0.00254 1.00787 D42 -1.05045 0.00166 0.00000 0.00264 0.00264 -1.04781 D43 -1.00180 0.04135 0.00000 -0.01400 -0.01417 -1.01597 D44 -3.13258 -0.00112 0.00000 -0.02200 -0.02190 3.12871 D45 1.08974 0.00687 0.00000 -0.01675 -0.01672 1.07303 D46 -0.94624 -0.01057 0.00000 0.01606 0.01631 -0.92993 D47 0.96078 0.03786 0.00000 0.05688 0.05704 1.01782 D48 -3.05341 0.07420 0.00000 0.05966 0.05932 -2.99408 D49 -3.06103 -0.03044 0.00000 0.01434 0.01463 -3.04640 D50 -1.15401 0.01800 0.00000 0.05516 0.05536 -1.09865 D51 1.11499 0.05433 0.00000 0.05794 0.05764 1.17263 D52 1.11490 -0.04005 0.00000 0.02177 0.02219 1.13709 D53 3.02192 0.00838 0.00000 0.06259 0.06292 3.08484 D54 -0.99226 0.04472 0.00000 0.06538 0.06520 -0.92706 D55 -3.12219 -0.00797 0.00000 -0.00466 -0.00474 -3.12692 D56 -1.07874 -0.01710 0.00000 -0.00987 -0.00994 -1.08868 D57 1.04507 -0.03505 0.00000 -0.01267 -0.01261 1.03246 D58 1.15166 -0.01066 0.00000 -0.01389 -0.01372 1.13795 D59 -3.08807 -0.01979 0.00000 -0.01910 -0.01892 -3.10699 D60 -0.96427 -0.03774 0.00000 -0.02190 -0.02159 -0.98586 D61 -0.96203 0.01398 0.00000 -0.01259 -0.01249 -0.97452 D62 1.08142 0.00485 0.00000 -0.01780 -0.01770 1.06373 D63 -3.07796 -0.01310 0.00000 -0.02060 -0.02036 -3.09832 D64 -0.12543 0.00349 0.00000 -0.02519 -0.02443 -0.14986 D65 -2.05857 0.02695 0.00000 -0.07733 -0.07703 -2.13560 D66 1.53007 0.02154 0.00000 -0.05628 -0.05572 1.47435 D67 1.81716 -0.02272 0.00000 -0.04886 -0.04798 1.76918 D68 -0.11598 0.00074 0.00000 -0.10099 -0.10058 -0.21656 D69 -2.81052 -0.00468 0.00000 -0.07994 -0.07927 -2.88980 D70 -1.53341 -0.02309 0.00000 0.06364 0.06350 -1.46992 D71 2.81663 0.00037 0.00000 0.01150 0.01090 2.82753 D72 0.12209 -0.00505 0.00000 0.03255 0.03220 0.15429 D73 -1.76283 0.02040 0.00000 0.02016 0.01975 -1.74309 D74 1.47747 0.02723 0.00000 0.04766 0.04752 1.52498 D75 2.92587 -0.01235 0.00000 0.07370 0.07455 3.00042 D76 -0.11701 -0.00552 0.00000 0.10120 0.10232 -0.01469 D77 0.01489 -0.01385 0.00000 -0.04745 -0.04711 -0.03221 D78 -3.02799 -0.00702 0.00000 -0.01996 -0.01934 -3.04733 D79 1.77709 -0.02469 0.00000 -0.01047 -0.01025 1.76684 D80 -1.16264 -0.02849 0.00000 -0.02720 -0.02801 -1.19065 D81 -0.19653 0.02759 0.00000 -0.00702 -0.00727 -0.20381 D82 -3.13626 0.02379 0.00000 -0.02375 -0.02503 3.12190 D83 -2.74444 0.01761 0.00000 0.02348 0.02369 -2.72075 D84 0.59902 0.01381 0.00000 0.00675 0.00593 0.60496 D85 -0.01828 -0.00354 0.00000 0.01508 0.01518 -0.00310 D86 2.09441 0.01635 0.00000 0.01397 0.01396 2.10837 D87 -2.11535 0.00867 0.00000 0.01540 0.01546 -2.09989 D88 -2.12500 -0.01891 0.00000 0.00712 0.00722 -2.11778 D89 -0.01232 0.00097 0.00000 0.00600 0.00600 -0.00632 D90 2.06111 -0.00671 0.00000 0.00743 0.00751 2.06861 D91 2.08619 -0.01296 0.00000 0.00593 0.00602 2.09221 D92 -2.08431 0.00692 0.00000 0.00481 0.00480 -2.07951 D93 -0.01088 -0.00076 0.00000 0.00624 0.00630 -0.00458 D94 -0.13117 0.01198 0.00000 0.03846 0.03834 -0.09282 D95 2.88536 0.01397 0.00000 0.01257 0.01398 2.89934 D96 0.17612 0.00499 0.00000 -0.02211 -0.02150 0.15462 D97 3.06269 0.03255 0.00000 0.02715 0.02464 3.08733 Item Value Threshold Converged? Maximum Force 0.923181 0.000450 NO RMS Force 0.079078 0.000300 NO Maximum Displacement 0.232198 0.001800 NO RMS Displacement 0.038472 0.001200 NO Predicted change in Energy=-1.114554D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163150 -1.143245 -0.001321 2 6 0 0.358533 -1.121981 0.055852 3 6 0 -0.552482 1.289550 0.052762 4 6 0 -1.713999 0.309912 -0.006733 5 1 0 -1.499664 -1.699485 -0.900888 6 1 0 -1.551681 -1.682911 0.889805 7 1 0 -2.327005 0.507108 -0.910760 8 1 0 -2.370118 0.456603 0.879636 9 6 0 0.998610 -0.142746 -1.958173 10 1 0 0.454355 -0.789941 -2.664093 11 6 0 0.715180 0.861399 -1.842749 12 1 0 0.029327 1.011049 -2.705450 13 1 0 -0.895616 2.345569 0.056106 14 1 0 0.789379 -2.142736 0.041684 15 6 0 0.274616 1.034076 1.294671 16 1 0 1.110531 1.763624 1.336658 17 1 0 -0.369429 1.212465 2.184556 18 6 0 0.817982 -0.392843 1.298418 19 1 0 1.925864 -0.385843 1.335613 20 1 0 0.458695 -0.949732 2.192080 21 6 0 2.252686 -0.437915 -1.164239 22 6 0 1.607728 1.781294 -1.167339 23 8 0 2.537108 0.827726 -0.621201 24 8 0 2.875637 -1.577254 -1.211343 25 8 0 1.398686 3.001425 -0.983042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522905 0.000000 3 C 2.508850 2.577874 0.000000 4 C 1.554069 2.519845 1.520641 0.000000 5 H 1.109894 2.168354 3.277336 2.209780 0.000000 6 H 1.111891 2.158480 3.245699 2.191226 1.791525 7 H 2.214792 3.286393 2.165530 1.109922 2.356617 8 H 2.189149 3.258233 2.163637 1.112502 2.928595 9 C 3.082771 2.329141 2.915685 3.372131 3.127724 10 H 3.135522 2.741812 3.566413 3.601805 2.784664 11 C 3.307200 2.768696 2.320181 3.094511 3.514365 12 H 3.657225 3.504708 2.832631 3.288442 3.597395 13 H 3.499528 3.687382 1.110373 2.194903 4.200377 14 H 2.193901 1.108048 3.685281 3.504958 2.514882 15 C 2.913330 2.488030 1.513834 2.484482 3.929491 16 H 3.925519 3.245409 2.153776 3.449050 4.879841 17 H 3.310200 3.242059 2.141027 2.724742 4.390541 18 C 2.485420 1.512186 2.502055 2.933976 3.451919 19 H 3.450081 2.153187 3.254973 3.941392 4.296723 20 H 2.734746 2.145500 3.257844 3.337976 3.736810 21 C 3.676656 2.354651 3.512007 4.199244 3.967498 22 C 4.194078 3.389054 2.529223 3.813901 4.673618 23 O 4.238029 3.000991 3.195790 4.326386 4.770802 24 O 4.238433 2.854622 4.644192 5.106587 4.388004 25 O 4.970419 4.377635 2.794721 4.229211 5.523199 6 7 8 9 10 6 H 0.000000 7 H 2.939276 0.000000 8 H 2.290734 1.791627 0.000000 9 C 4.121538 3.546703 4.445302 0.000000 10 H 4.177531 3.534470 4.699951 1.101543 0.000000 11 C 4.367953 3.201407 4.134525 1.049744 1.862676 12 H 4.762653 3.004524 4.349435 1.682015 1.850925 13 H 4.165828 2.522626 2.533881 3.719829 4.365012 14 H 2.532057 4.200080 4.176261 2.836047 3.043603 15 C 3.298681 3.451094 2.738676 3.534130 4.362471 16 H 4.377859 4.294924 3.745944 3.808240 4.791375 17 H 3.384864 3.729693 2.505375 4.568407 5.310146 18 C 2.728836 3.947319 3.325797 3.271172 3.998926 19 H 3.738242 4.891876 4.401488 3.430440 4.280920 20 H 2.505011 4.417027 3.420888 4.262316 4.858804 21 C 4.499146 4.683042 5.133021 1.513328 2.368011 22 C 5.120002 4.143852 4.665638 2.167574 3.190892 23 O 5.030371 4.883261 5.145009 2.257496 3.335883 24 O 4.901747 5.612699 6.002226 2.477660 2.931374 25 O 5.844247 4.484151 4.914222 3.316135 4.253486 11 12 13 14 15 11 C 0.000000 12 H 1.112224 0.000000 13 H 2.898805 3.203538 0.000000 14 H 3.547029 4.250974 4.794194 0.000000 15 C 3.172903 4.007700 2.150232 3.453562 0.000000 16 H 3.328504 4.251354 2.450123 4.127922 1.110296 17 H 4.185547 4.910370 2.468015 4.146338 1.112885 18 C 3.383877 4.315536 3.461020 2.154605 1.526879 19 H 3.622616 4.677430 4.130194 2.460187 2.178180 20 H 4.430104 5.292903 4.153981 2.481293 2.185115 21 C 2.124269 3.068901 4.375937 2.549888 3.482206 22 C 1.448803 2.334612 2.842878 4.186817 2.897760 23 O 2.193795 3.265987 3.813946 3.509646 2.971871 24 O 3.318626 4.127124 5.587245 2.498462 4.456956 25 O 2.405408 2.967057 2.602652 5.280502 3.212783 16 17 18 19 20 16 H 0.000000 17 H 1.792481 0.000000 18 C 2.176556 2.184537 0.000000 19 H 2.298908 2.922955 1.108528 0.000000 20 H 2.918722 2.315372 1.112585 1.789999 0.000000 21 C 3.522184 4.562200 2.850454 2.521662 3.839953 22 C 2.552943 3.932927 3.380907 3.326028 4.479339 23 O 2.596967 4.058110 2.851337 2.382329 3.923483 24 O 4.557342 5.463068 3.454804 2.967913 4.221218 25 O 2.645032 4.044785 4.130779 4.138558 5.155253 21 22 23 24 25 21 C 0.000000 22 C 2.311032 0.000000 23 O 1.406284 1.439203 0.000000 24 O 1.299376 3.590177 2.499359 0.000000 25 O 3.548409 1.251552 2.480302 4.816409 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.071210 -1.121276 -0.637647 2 6 0 -0.771703 -1.354000 0.121538 3 6 0 -1.222036 1.175324 -0.090964 4 6 0 -2.342534 0.403215 -0.769700 5 1 0 -2.017159 -1.603545 -1.635825 6 1 0 -2.906682 -1.598919 -0.080740 7 1 0 -2.420451 0.709872 -1.833570 8 1 0 -3.311564 0.646879 -0.280548 9 6 0 0.875537 -0.471996 -1.268989 10 1 0 0.644498 -1.011604 -2.201106 11 6 0 0.716262 0.563922 -1.210082 12 1 0 0.548731 0.835340 -2.275590 13 1 0 -1.372923 2.273593 -0.153956 14 1 0 -0.534427 -2.431960 0.218863 15 6 0 -1.125884 0.771762 1.364916 16 1 0 -0.315632 1.351622 1.854826 17 1 0 -2.081597 1.044633 1.865582 18 6 0 -0.856575 -0.725596 1.494350 19 1 0 0.090446 -0.903346 2.042429 20 1 0 -1.670243 -1.225113 2.065552 21 6 0 1.549259 -0.980605 -0.012973 22 6 0 1.303181 1.314845 -0.118904 23 8 0 1.718655 0.213859 0.709658 24 8 0 1.952447 -2.207061 0.134082 25 8 0 1.206551 2.550573 0.054362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1144571 0.9364783 0.7060740 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 859.7673241045 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 5.61D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.009215 0.006476 0.017888 Ang= 2.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.517443145 A.U. after 16 cycles NFock= 16 Conv=0.96D-08 -V/T= 2.0072 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 0.003546016 -0.003982163 -0.020532244 2 6 -0.007638435 -0.054180149 0.029130939 3 6 -0.038613307 0.022857517 0.025502651 4 6 0.000230127 0.006519909 -0.018071420 5 1 0.000672688 0.002398927 0.009273589 6 1 0.006418914 0.001149150 -0.006610557 7 1 0.002204802 -0.001845515 0.008987713 8 1 0.005173330 0.003238460 -0.006634028 9 6 0.228424653 -0.831040898 -0.033487479 10 1 0.024205590 -0.018433605 0.013841258 11 6 -0.285321655 0.800912075 0.043393359 12 1 -0.003498748 0.051552953 0.020791373 13 1 0.011566992 -0.008636039 -0.018360719 14 1 0.000325970 0.012587198 -0.014295770 15 6 0.012884726 0.023214561 -0.006029880 16 1 -0.010521060 -0.004088919 0.004223842 17 1 0.002753792 0.001090024 -0.008012581 18 6 0.022266661 -0.008933986 -0.005772969 19 1 -0.010864911 -0.003218581 0.005516332 20 1 0.001562712 0.000858991 -0.008747916 21 6 0.018582402 -0.099213443 -0.051519445 22 6 -0.036827831 0.051575244 0.005495184 23 8 0.028353991 0.011030407 0.007754284 24 8 -0.026003066 0.108638373 0.024142242 25 8 0.050115649 -0.064050491 0.000022244 ------------------------------------------------------------------- Cartesian Forces: Max 0.831040898 RMS 0.142400343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.742170545 RMS 0.063229835 Search for a saddle point. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07743 -0.01268 -0.00940 -0.00559 -0.00368 Eigenvalues --- 0.00285 0.00619 0.00720 0.00956 0.01332 Eigenvalues --- 0.01876 0.02337 0.02681 0.02783 0.02994 Eigenvalues --- 0.03151 0.03478 0.03916 0.03996 0.04313 Eigenvalues --- 0.04412 0.04612 0.04742 0.04829 0.05234 Eigenvalues --- 0.05435 0.05822 0.06192 0.06400 0.06588 Eigenvalues --- 0.06842 0.07134 0.07718 0.07781 0.08574 Eigenvalues --- 0.09496 0.09567 0.10159 0.10751 0.12652 Eigenvalues --- 0.13195 0.13619 0.16175 0.16701 0.19418 Eigenvalues --- 0.21425 0.24250 0.24674 0.25245 0.26933 Eigenvalues --- 0.27758 0.27976 0.28248 0.28284 0.28332 Eigenvalues --- 0.28455 0.28764 0.29190 0.29339 0.29442 Eigenvalues --- 0.29498 0.29804 0.30173 0.30387 0.33953 Eigenvalues --- 0.34859 0.43198 0.45965 4.57122 Eigenvectors required to have negative eigenvalues: R5 R9 R27 D76 D70 1 0.48545 0.33916 0.31114 0.22963 0.19006 A27 D69 D75 D66 D68 1 -0.18804 -0.17749 0.17540 -0.16091 -0.14722 RFO step: Lambda0=1.412681331D-02 Lambda=-2.62456648D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.05118725 RMS(Int)= 0.00177435 Iteration 2 RMS(Cart)= 0.00213872 RMS(Int)= 0.00074203 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00074203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87787 0.01336 0.00000 0.00379 0.00378 2.88165 R2 2.93676 0.07462 0.00000 0.03083 0.03060 2.96737 R3 2.09740 -0.00892 0.00000 -0.00854 -0.00854 2.08886 R4 2.10117 -0.00810 0.00000 -0.00802 -0.00802 2.09315 R5 4.40144 -0.02214 0.00000 0.02428 0.02462 4.42605 R6 2.09391 -0.01129 0.00000 -0.01239 -0.01239 2.08152 R7 2.85762 0.00991 0.00000 -0.00305 -0.00327 2.85435 R8 2.87360 0.01662 0.00000 0.00419 0.00406 2.87766 R9 4.38451 -0.04741 0.00000 -0.07285 -0.07305 4.31145 R10 2.09830 -0.01184 0.00000 -0.01374 -0.01374 2.08456 R11 2.86073 0.00282 0.00000 -0.00963 -0.00941 2.85133 R12 2.09745 -0.00887 0.00000 -0.01030 -0.01030 2.08715 R13 2.10232 -0.00791 0.00000 -0.00808 -0.00808 2.09425 R14 2.08161 -0.01000 0.00000 -0.01295 -0.01295 2.06867 R15 1.98373 0.74217 0.00000 0.08744 0.08883 2.07256 R16 2.85978 -0.03304 0.00000 -0.01715 -0.01690 2.84288 R17 2.10180 -0.00703 0.00000 -0.00916 -0.00916 2.09264 R18 2.73784 -0.01697 0.00000 0.04051 0.04125 2.77909 R19 2.09816 -0.01045 0.00000 -0.00936 -0.00936 2.08880 R20 2.10305 -0.00783 0.00000 -0.00757 -0.00757 2.09548 R21 2.88538 0.04359 0.00000 0.00910 0.00912 2.89450 R22 2.09481 -0.01069 0.00000 -0.00821 -0.00821 2.08661 R23 2.10248 -0.00796 0.00000 -0.00782 -0.00782 2.09466 R24 2.65749 0.06838 0.00000 0.04467 0.04352 2.70101 R25 2.45547 -0.10860 0.00000 -0.11193 -0.11193 2.34354 R26 2.71970 0.05843 0.00000 -0.07797 -0.07881 2.64089 R27 2.36509 -0.07081 0.00000 0.02161 0.02161 2.38670 A1 1.91904 0.02307 0.00000 0.01518 0.01455 1.93359 A2 1.91811 -0.00910 0.00000 0.00391 0.00395 1.92206 A3 1.90270 -0.00704 0.00000 -0.01172 -0.01137 1.89132 A4 1.93728 0.02032 0.00000 -0.00959 -0.00977 1.92751 A5 1.91004 -0.03126 0.00000 0.00321 0.00375 1.91379 A6 1.87589 0.00278 0.00000 -0.00154 -0.00164 1.87425 A7 1.82141 -0.00812 0.00000 -0.07354 -0.07323 1.74818 A8 1.95539 0.03181 0.00000 0.01495 0.01487 1.97025 A9 1.91896 -0.03609 0.00000 -0.00687 -0.00559 1.91337 A10 1.84356 -0.03796 0.00000 0.01454 0.01442 1.85798 A11 2.00900 0.04663 0.00000 0.05284 0.05145 2.06045 A12 1.91405 0.00563 0.00000 -0.00243 -0.00330 1.91075 A13 1.84054 0.00060 0.00000 -0.05198 -0.05326 1.78728 A14 1.95710 0.02907 0.00000 0.02959 0.02689 1.98399 A15 1.91846 -0.03280 0.00000 0.02359 0.02480 1.94326 A16 1.92495 -0.03624 0.00000 -0.06034 -0.05940 1.86555 A17 1.91831 0.03128 0.00000 0.05321 0.05302 1.97134 A18 1.90378 0.00810 0.00000 0.00589 0.00586 1.90965 A19 1.90870 0.02670 0.00000 -0.01780 -0.01846 1.89024 A20 1.94414 0.01516 0.00000 0.01110 0.01062 1.95476 A21 1.90664 -0.02863 0.00000 -0.00451 -0.00364 1.90301 A22 1.91694 -0.00440 0.00000 0.00813 0.00860 1.92554 A23 1.91173 -0.01356 0.00000 0.00343 0.00328 1.91501 A24 1.87526 0.00346 0.00000 -0.00003 -0.00016 1.87510 A25 1.74299 -0.00694 0.00000 -0.02792 -0.02765 1.71534 A26 1.80584 -0.04948 0.00000 -0.01455 -0.01480 1.79105 A27 1.25779 0.04900 0.00000 -0.05961 -0.05862 1.19917 A28 2.09333 0.04377 0.00000 -0.00506 -0.00700 2.08632 A29 2.25370 0.02391 0.00000 0.00179 -0.00183 2.25188 A30 1.93118 -0.06814 0.00000 0.01494 0.01367 1.94485 A31 1.99749 -0.07015 0.00000 0.00151 0.00023 1.99773 A32 1.84620 -0.02937 0.00000 0.02610 0.02641 1.87262 A33 1.40866 0.08266 0.00000 0.01015 0.01024 1.41889 A34 1.78228 0.07589 0.00000 0.04678 0.04553 1.82782 A35 2.08550 -0.09072 0.00000 -0.06725 -0.06661 2.01889 A36 2.28638 0.01018 0.00000 -0.00578 -0.00669 2.27969 A37 1.90867 -0.00843 0.00000 -0.00554 -0.00567 1.90299 A38 1.88888 -0.01062 0.00000 -0.00978 -0.00946 1.87942 A39 1.93281 0.02813 0.00000 0.00369 0.00331 1.93611 A40 1.87563 0.00267 0.00000 -0.00045 -0.00058 1.87505 A41 1.92414 0.00687 0.00000 0.00108 0.00127 1.92542 A42 1.93241 -0.01973 0.00000 0.01054 0.01058 1.94299 A43 1.91821 0.03583 0.00000 0.00448 0.00361 1.92182 A44 1.91163 -0.00758 0.00000 0.00194 0.00246 1.91408 A45 1.89711 -0.01571 0.00000 -0.00842 -0.00840 1.88871 A46 1.92820 0.00316 0.00000 -0.00585 -0.00577 1.92243 A47 1.93352 -0.02106 0.00000 0.00693 0.00736 1.94088 A48 1.87439 0.00416 0.00000 0.00074 0.00060 1.87500 A49 1.76670 0.01945 0.00000 0.00270 0.00290 1.76959 A50 2.15232 0.03212 0.00000 0.06950 0.06891 2.22123 A51 2.35488 -0.05190 0.00000 -0.07611 -0.07598 2.27890 A52 1.72546 0.00483 0.00000 0.04529 0.04599 1.77145 A53 2.19536 0.04091 0.00000 0.01583 0.01555 2.21091 A54 2.34327 -0.04339 0.00000 -0.05732 -0.05808 2.28519 A55 1.89564 0.13629 0.00000 0.00240 0.00170 1.89734 D1 -1.13626 -0.06421 0.00000 -0.00589 -0.00542 -1.14168 D2 -3.12251 -0.02979 0.00000 0.01106 0.01153 -3.11098 D3 1.02756 -0.03322 0.00000 0.00879 0.00955 1.03711 D4 1.00122 -0.02955 0.00000 -0.00530 -0.00535 0.99588 D5 -0.98503 0.00488 0.00000 0.01165 0.01161 -0.97342 D6 -3.11815 0.00144 0.00000 0.00938 0.00963 -3.10851 D7 3.05301 -0.03558 0.00000 -0.01179 -0.01174 3.04127 D8 1.06676 -0.00116 0.00000 0.00516 0.00522 1.07198 D9 -1.06636 -0.00459 0.00000 0.00289 0.00324 -1.06311 D10 -0.00402 -0.00509 0.00000 -0.02848 -0.02880 -0.03282 D11 2.11814 0.01733 0.00000 -0.02305 -0.02366 2.09449 D12 -2.09615 0.01266 0.00000 -0.01918 -0.01968 -2.11584 D13 -2.13013 -0.02276 0.00000 -0.03730 -0.03707 -2.16721 D14 -0.00797 -0.00034 0.00000 -0.03187 -0.03193 -0.03990 D15 2.06092 -0.00501 0.00000 -0.02800 -0.02796 2.03296 D16 2.08543 -0.01895 0.00000 -0.03157 -0.03145 2.05397 D17 -2.07559 0.00348 0.00000 -0.02614 -0.02631 -2.10190 D18 -0.00670 -0.00119 0.00000 -0.02227 -0.02234 -0.02904 D19 -0.93280 -0.02925 0.00000 0.06334 0.06339 -0.86941 D20 1.23544 -0.00267 0.00000 0.04098 0.04008 1.27552 D21 3.11473 -0.05471 0.00000 0.05183 0.05164 -3.11682 D22 1.13154 -0.01381 0.00000 0.05313 0.05340 1.18494 D23 -2.98339 0.01277 0.00000 0.03077 0.03009 -2.95331 D24 -1.10411 -0.03926 0.00000 0.04163 0.04165 -1.06246 D25 -3.03748 -0.00547 0.00000 0.09271 0.09405 -2.94343 D26 -0.86923 0.02112 0.00000 0.07034 0.07074 -0.79849 D27 1.01005 -0.03092 0.00000 0.08120 0.08230 1.09235 D28 -1.02503 0.02985 0.00000 0.00401 0.00414 -1.02088 D29 3.13676 0.00792 0.00000 0.00715 0.00741 -3.13902 D30 1.09371 0.01616 0.00000 0.00999 0.01010 1.10381 D31 1.02538 0.02400 0.00000 -0.06077 -0.06138 0.96399 D32 -1.09603 0.00207 0.00000 -0.05763 -0.05811 -1.15414 D33 -3.13908 0.01031 0.00000 -0.05479 -0.05542 3.08869 D34 3.10072 0.01025 0.00000 -0.00855 -0.00857 3.09215 D35 0.97931 -0.01168 0.00000 -0.00540 -0.00530 0.97401 D36 -1.06374 -0.00344 0.00000 -0.00257 -0.00261 -1.06634 D37 1.05095 0.05461 0.00000 0.07342 0.07203 1.12297 D38 -1.08755 0.02119 0.00000 0.06596 0.06539 -1.02216 D39 3.13995 0.02764 0.00000 0.05915 0.05846 -3.08477 D40 -3.13681 0.02713 0.00000 -0.01615 -0.01783 3.12854 D41 1.00787 -0.00629 0.00000 -0.02361 -0.02446 0.98341 D42 -1.04781 0.00016 0.00000 -0.03042 -0.03140 -1.07920 D43 -1.01597 0.03412 0.00000 0.02779 0.02767 -0.98830 D44 3.12871 0.00070 0.00000 0.02033 0.02104 -3.13344 D45 1.07303 0.00715 0.00000 0.01353 0.01411 1.08713 D46 -0.92993 -0.00873 0.00000 -0.02951 -0.02809 -0.95802 D47 1.01782 0.03077 0.00000 0.04306 0.04402 1.06184 D48 -2.99408 0.05979 0.00000 0.04003 0.04076 -2.95332 D49 -3.04640 -0.02408 0.00000 -0.00071 -0.00189 -3.04829 D50 -1.09865 0.01541 0.00000 0.07186 0.07021 -1.02844 D51 1.17263 0.04444 0.00000 0.06884 0.06695 1.23958 D52 1.13709 -0.03113 0.00000 -0.00371 -0.00330 1.13379 D53 3.08484 0.00837 0.00000 0.06886 0.06880 -3.12954 D54 -0.92706 0.03739 0.00000 0.06583 0.06554 -0.86152 D55 -3.12692 -0.00756 0.00000 -0.00907 -0.00892 -3.13585 D56 -1.08868 -0.01493 0.00000 -0.01811 -0.01786 -1.10654 D57 1.03246 -0.02876 0.00000 -0.00914 -0.00889 1.02357 D58 1.13795 -0.00742 0.00000 0.00957 0.00971 1.14765 D59 -3.10699 -0.01478 0.00000 0.00053 0.00077 -3.10623 D60 -0.98586 -0.02862 0.00000 0.00951 0.00974 -0.97612 D61 -0.97452 0.01267 0.00000 0.04712 0.04646 -0.92806 D62 1.06373 0.00530 0.00000 0.03808 0.03752 1.10125 D63 -3.09832 -0.00853 0.00000 0.04706 0.04650 -3.05182 D64 -0.14986 0.00319 0.00000 -0.02647 -0.02607 -0.17593 D65 -2.13560 0.02352 0.00000 -0.08563 -0.08600 -2.22160 D66 1.47435 0.02081 0.00000 -0.04557 -0.04525 1.42910 D67 1.76918 -0.01976 0.00000 -0.07372 -0.07326 1.69592 D68 -0.21656 0.00057 0.00000 -0.13288 -0.13319 -0.34976 D69 -2.88980 -0.00214 0.00000 -0.09282 -0.09244 -2.98224 D70 -1.46992 -0.02321 0.00000 0.04038 0.04036 -1.42955 D71 2.82753 -0.00288 0.00000 -0.01878 -0.01957 2.80796 D72 0.15429 -0.00560 0.00000 0.02128 0.02118 0.17547 D73 -1.74309 0.01281 0.00000 0.00970 0.01037 -1.73272 D74 1.52498 0.01995 0.00000 0.04399 0.04552 1.57051 D75 3.00042 -0.00994 0.00000 0.09673 0.09638 3.09680 D76 -0.01469 -0.00280 0.00000 0.13101 0.13153 0.11684 D77 -0.03221 -0.00671 0.00000 -0.03041 -0.03063 -0.06284 D78 -3.04733 0.00043 0.00000 0.00388 0.00452 -3.04281 D79 1.76684 -0.01899 0.00000 -0.00851 -0.00964 1.75719 D80 -1.19065 -0.02349 0.00000 -0.01974 -0.02075 -1.21139 D81 -0.20381 0.02225 0.00000 -0.01165 -0.01174 -0.21554 D82 3.12190 0.01775 0.00000 -0.02288 -0.02284 3.09906 D83 -2.72075 0.01301 0.00000 0.03457 0.03363 -2.68712 D84 0.60496 0.00851 0.00000 0.02334 0.02252 0.62748 D85 -0.00310 -0.00247 0.00000 0.01004 0.00957 0.00647 D86 2.10837 0.01351 0.00000 0.01161 0.01124 2.11961 D87 -2.09989 0.00731 0.00000 0.01318 0.01297 -2.08692 D88 -2.11778 -0.01502 0.00000 0.01385 0.01367 -2.10412 D89 -0.00632 0.00096 0.00000 0.01542 0.01534 0.00903 D90 2.06861 -0.00524 0.00000 0.01700 0.01706 2.08568 D91 2.09221 -0.01029 0.00000 0.00710 0.00685 2.09905 D92 -2.07951 0.00569 0.00000 0.00867 0.00853 -2.07099 D93 -0.00458 -0.00051 0.00000 0.01025 0.01025 0.00567 D94 -0.09282 0.01245 0.00000 0.01719 0.01749 -0.07533 D95 2.89934 0.01497 0.00000 -0.00510 -0.00249 2.89685 D96 0.15462 0.00602 0.00000 -0.00198 -0.00162 0.15300 D97 3.08733 0.02635 0.00000 0.02506 0.02348 3.11081 Item Value Threshold Converged? Maximum Force 0.742171 0.000450 NO RMS Force 0.063230 0.000300 NO Maximum Displacement 0.238807 0.001800 NO RMS Displacement 0.051486 0.001200 NO Predicted change in Energy=-9.838863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.109673 -1.151720 -0.012232 2 6 0 0.411886 -1.119490 0.083447 3 6 0 -0.540858 1.288993 0.064138 4 6 0 -1.696421 0.304221 -0.053320 5 1 0 -1.422524 -1.719369 -0.907638 6 1 0 -1.503782 -1.687308 0.873605 7 1 0 -2.269231 0.493488 -0.978480 8 1 0 -2.390397 0.438444 0.800231 9 6 0 0.935895 -0.157746 -1.986868 10 1 0 0.327984 -0.809901 -2.622075 11 6 0 0.640038 0.888987 -1.846576 12 1 0 -0.030451 1.108810 -2.700045 13 1 0 -0.854653 2.346018 0.031562 14 1 0 0.862500 -2.124592 0.083559 15 6 0 0.264822 1.043342 1.316011 16 1 0 1.087061 1.780375 1.365935 17 1 0 -0.398936 1.226752 2.185149 18 6 0 0.826076 -0.381707 1.334688 19 1 0 1.927820 -0.355669 1.403274 20 1 0 0.452178 -0.948405 2.210874 21 6 0 2.179523 -0.486731 -1.206909 22 6 0 1.618937 1.740452 -1.154106 23 8 0 2.510817 0.788478 -0.652812 24 8 0 2.820894 -1.547922 -1.228743 25 8 0 1.512269 2.977368 -0.922157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524905 0.000000 3 C 2.507281 2.590151 0.000000 4 C 1.570263 2.547669 1.522792 0.000000 5 H 1.105375 2.169600 3.282061 2.213548 0.000000 6 H 1.107648 2.148616 3.231226 2.205105 1.783384 7 H 2.232693 3.304206 2.169597 1.104470 2.370373 8 H 2.197492 3.285381 2.164731 1.108228 2.917148 9 C 3.011897 2.342167 2.912127 3.298653 3.027465 10 H 2.999163 2.724470 3.517951 3.455139 2.613561 11 C 3.254349 2.794821 2.281524 3.002792 3.455327 12 H 3.674106 3.592884 2.816681 3.229237 3.626180 13 H 3.507295 3.690062 1.103100 2.210138 4.210931 14 H 2.201164 1.101491 3.690847 3.530714 2.523492 15 C 2.910629 2.493728 1.508857 2.503565 3.927381 16 H 3.914354 3.241890 2.141554 3.455588 4.869842 17 H 3.315231 3.252604 2.126665 2.746866 4.392345 18 C 2.480773 1.510457 2.504804 2.959739 3.445804 19 H 3.444376 2.150214 3.254623 3.961344 4.292412 20 H 2.724503 2.134675 3.255848 3.363350 3.719410 21 C 3.562060 2.278145 3.488442 4.120596 3.818861 22 C 4.136888 3.341822 2.520446 3.777047 4.613197 23 O 4.157242 2.930517 3.174470 4.277236 4.671767 24 O 4.133550 2.776458 4.584867 5.021772 4.259002 25 O 4.975129 4.359625 2.835264 4.265710 5.538281 6 7 8 9 10 6 H 0.000000 7 H 2.961756 0.000000 8 H 2.304407 1.783683 0.000000 9 C 4.058804 3.422541 4.380364 0.000000 10 H 4.042894 3.338525 4.545343 1.094692 0.000000 11 C 4.316554 3.061675 4.048718 1.096751 1.893408 12 H 4.770739 2.890422 4.274420 1.745454 1.953460 13 H 4.171105 2.540292 2.566749 3.680891 4.289550 14 H 2.532722 4.217820 4.202869 2.856666 3.055254 15 C 3.283310 3.462434 2.771664 3.577983 4.352817 16 H 4.356567 4.291510 3.770082 3.875623 4.815594 17 H 3.381209 3.747563 2.550558 4.593945 5.271220 18 C 2.710245 3.962024 3.362141 3.330909 4.010913 19 H 3.718831 4.899904 4.431849 3.537818 4.355369 20 H 2.481943 4.433633 3.463163 4.298856 4.836528 21 C 4.397347 4.561186 5.076291 1.504386 2.352729 22 C 5.060881 4.087005 4.646441 2.182474 3.213377 23 O 4.957466 4.800202 5.124038 2.270556 3.346277 24 O 4.810626 5.489933 5.934640 2.461822 2.949687 25 O 5.837852 4.524663 4.964228 3.360767 4.316903 11 12 13 14 15 11 C 0.000000 12 H 1.107379 0.000000 13 H 2.807925 3.109931 0.000000 14 H 3.585606 4.358979 4.789328 0.000000 15 C 3.188506 4.027428 2.144760 3.451370 0.000000 16 H 3.363722 4.269898 2.422964 4.116270 1.105345 17 H 4.177123 4.900491 2.469488 4.152036 1.108880 18 C 3.430702 4.385698 3.458825 2.145763 1.531704 19 H 3.710671 4.776689 4.113740 2.450642 2.174950 20 H 4.458049 5.346231 4.160581 2.465207 2.191561 21 C 2.161432 3.107924 4.331801 2.466262 3.517432 22 C 1.470629 2.347207 2.809121 4.128265 2.901907 23 O 2.221483 3.278997 3.771032 3.427123 2.997618 24 O 3.328119 4.165709 5.500980 2.426931 4.441162 25 O 2.444723 3.005392 2.628783 5.240578 3.210292 16 17 18 19 20 16 H 0.000000 17 H 1.784880 0.000000 18 C 2.178001 2.193417 0.000000 19 H 2.295856 2.920476 1.104185 0.000000 20 H 2.926302 2.335886 1.108444 1.783557 0.000000 21 C 3.598995 4.592443 2.881417 2.625564 3.857215 22 C 2.575867 3.935266 3.365454 3.321043 4.462552 23 O 2.662007 4.088126 2.856194 2.424139 3.931343 24 O 4.562465 5.451677 3.451164 3.024328 4.219147 25 O 2.617052 4.046321 4.104582 4.085272 5.133359 21 22 23 24 25 21 C 0.000000 22 C 2.297257 0.000000 23 O 1.429313 1.397498 0.000000 24 O 1.240145 3.501954 2.426234 0.000000 25 O 3.539250 1.262988 2.420926 4.720672 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040453 -1.101054 -0.608772 2 6 0 -0.770540 -1.331403 0.203382 3 6 0 -1.186120 1.204769 -0.119123 4 6 0 -2.286844 0.433217 -0.834671 5 1 0 -1.972807 -1.627960 -1.578126 6 1 0 -2.893744 -1.537593 -0.053604 7 1 0 -2.304428 0.695902 -1.907304 8 1 0 -3.272837 0.707391 -0.409447 9 6 0 0.834031 -0.527620 -1.301620 10 1 0 0.508563 -1.079905 -2.188976 11 6 0 0.683768 0.557789 -1.255029 12 1 0 0.552608 0.869333 -2.309555 13 1 0 -1.267047 2.299092 -0.231982 14 1 0 -0.547625 -2.399206 0.356311 15 6 0 -1.134262 0.854293 1.347550 16 1 0 -0.328898 1.438202 1.829449 17 1 0 -2.093635 1.172028 1.803908 18 6 0 -0.893982 -0.645696 1.543550 19 1 0 0.026327 -0.809847 2.131181 20 1 0 -1.730337 -1.116618 2.097979 21 6 0 1.476265 -1.048096 -0.044711 22 6 0 1.334016 1.243238 -0.128048 23 8 0 1.704842 0.163607 0.678107 24 8 0 1.864822 -2.204825 0.176562 25 8 0 1.333910 2.485288 0.100970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1150801 0.9450001 0.7213697 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 862.1088065174 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 7.10D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.009184 0.002342 0.014538 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.614528483 A.U. after 15 cycles NFock= 15 Conv=0.90D-08 -V/T= 2.0076 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 0.001729248 -0.000503214 -0.018889002 2 6 -0.013317534 -0.044799927 0.024702431 3 6 -0.039822185 0.018797729 0.012969319 4 6 0.008690868 0.001336894 -0.010428412 5 1 0.000040632 0.001002974 0.007180027 6 1 0.003878560 0.001342973 -0.004341809 7 1 0.001472536 -0.001895407 0.006210366 8 1 0.004026850 0.002796371 -0.004380022 9 6 0.163408116 -0.621840310 -0.019849333 10 1 0.021690013 -0.016526697 0.006325120 11 6 -0.203935529 0.605178918 0.051115562 12 1 -0.002561885 0.041371896 0.020813837 13 1 0.008792798 -0.006340414 -0.016546370 14 1 -0.000677994 0.008171080 -0.013711512 15 6 0.012540546 0.017914114 -0.007807898 16 1 -0.007860090 -0.002480588 0.003671802 17 1 0.001813500 0.000440931 -0.005776227 18 6 0.020719356 -0.004794491 -0.006364922 19 1 -0.007707916 -0.003151095 0.004300399 20 1 0.000663794 0.000801232 -0.006238696 21 6 0.002131348 -0.052122142 -0.042432412 22 6 -0.028033547 0.067490658 0.007380316 23 8 0.021325814 0.008658405 0.004171338 24 8 -0.003484057 0.054919737 0.016216310 25 8 0.034476759 -0.075769627 -0.008290213 ------------------------------------------------------------------- Cartesian Forces: Max 0.621840310 RMS 0.106799689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.559162409 RMS 0.047670977 Search for a saddle point. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06888 -0.04695 -0.00991 -0.00567 -0.00250 Eigenvalues --- 0.00573 0.00672 0.00935 0.01323 0.01557 Eigenvalues --- 0.02140 0.02339 0.02653 0.02808 0.03131 Eigenvalues --- 0.03328 0.03474 0.03935 0.03990 0.04310 Eigenvalues --- 0.04397 0.04605 0.04739 0.04841 0.05217 Eigenvalues --- 0.05411 0.05823 0.06250 0.06438 0.06637 Eigenvalues --- 0.06942 0.07115 0.07695 0.07839 0.08619 Eigenvalues --- 0.09496 0.10033 0.10704 0.12196 0.12707 Eigenvalues --- 0.13578 0.14927 0.15868 0.16712 0.19366 Eigenvalues --- 0.23087 0.24239 0.24739 0.25158 0.27275 Eigenvalues --- 0.27871 0.28003 0.28244 0.28314 0.28336 Eigenvalues --- 0.28466 0.28773 0.29189 0.29337 0.29441 Eigenvalues --- 0.29500 0.29965 0.30265 0.30364 0.33909 Eigenvalues --- 0.35366 0.43230 0.45973 4.51316 Eigenvectors required to have negative eigenvalues: R5 R9 R27 R25 D76 1 0.51062 0.39444 0.23978 0.22670 0.20269 D70 A27 D66 D69 D75 1 0.18161 -0.17151 -0.14687 -0.14467 0.14423 RFO step: Lambda0=1.921006026D-02 Lambda=-1.76915446D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.04995951 RMS(Int)= 0.00179024 Iteration 2 RMS(Cart)= 0.00226084 RMS(Int)= 0.00070521 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00070520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88165 0.01020 0.00000 -0.00031 -0.00014 2.88151 R2 2.96737 0.05557 0.00000 0.02383 0.02361 2.99098 R3 2.08886 -0.00635 0.00000 -0.00970 -0.00970 2.07916 R4 2.09315 -0.00550 0.00000 -0.00647 -0.00647 2.08668 R5 4.42605 -0.01809 0.00000 0.07692 0.07607 4.50213 R6 2.08152 -0.00773 0.00000 -0.01344 -0.01344 2.06808 R7 2.85435 0.00771 0.00000 -0.01843 -0.01871 2.83564 R8 2.87766 0.01104 0.00000 -0.01008 -0.01039 2.86727 R9 4.31145 -0.04259 0.00000 -0.03152 -0.03074 4.28071 R10 2.08456 -0.00809 0.00000 -0.00917 -0.00917 2.07539 R11 2.85133 0.00139 0.00000 0.00148 0.00191 2.85324 R12 2.08715 -0.00630 0.00000 -0.00796 -0.00796 2.07919 R13 2.09425 -0.00555 0.00000 -0.00651 -0.00651 2.08774 R14 2.06867 -0.00586 0.00000 -0.00958 -0.00958 2.05909 R15 2.07256 0.55916 0.00000 0.09531 0.09652 2.16908 R16 2.84288 -0.02511 0.00000 -0.03182 -0.03162 2.81126 R17 2.09264 -0.00627 0.00000 -0.01261 -0.01261 2.08003 R18 2.77909 -0.01427 0.00000 0.02931 0.02979 2.80887 R19 2.08880 -0.00733 0.00000 -0.00819 -0.00819 2.08061 R20 2.09548 -0.00554 0.00000 -0.00690 -0.00690 2.08858 R21 2.89450 0.03287 0.00000 0.01485 0.01507 2.90957 R22 2.08661 -0.00749 0.00000 -0.00897 -0.00897 2.07763 R23 2.09466 -0.00557 0.00000 -0.00599 -0.00599 2.08867 R24 2.70101 0.05323 0.00000 -0.02257 -0.02346 2.67755 R25 2.34354 -0.04909 0.00000 0.13382 0.13382 2.47736 R26 2.64089 0.04556 0.00000 0.00180 0.00116 2.64204 R27 2.38670 -0.07864 0.00000 -0.10561 -0.10561 2.28110 A1 1.93359 0.01504 0.00000 -0.01405 -0.01420 1.91939 A2 1.92206 -0.00636 0.00000 0.01134 0.01172 1.93378 A3 1.89132 -0.00381 0.00000 -0.00189 -0.00221 1.88911 A4 1.92751 0.01629 0.00000 0.00597 0.00537 1.93288 A5 1.91379 -0.02366 0.00000 -0.00086 -0.00020 1.91359 A6 1.87425 0.00145 0.00000 -0.00024 -0.00026 1.87398 A7 1.74818 -0.00622 0.00000 -0.07826 -0.07853 1.66965 A8 1.97025 0.02363 0.00000 0.01815 0.01521 1.98546 A9 1.91337 -0.02525 0.00000 0.03036 0.03106 1.94444 A10 1.85798 -0.02875 0.00000 -0.03151 -0.03109 1.82689 A11 2.06045 0.03306 0.00000 0.03297 0.03251 2.09296 A12 1.91075 0.00503 0.00000 0.02178 0.02134 1.93209 A13 1.78728 0.00092 0.00000 -0.02688 -0.02710 1.76018 A14 1.98399 0.02236 0.00000 0.01975 0.01906 2.00304 A15 1.94326 -0.02437 0.00000 -0.00002 0.00012 1.94338 A16 1.86555 -0.02737 0.00000 -0.04119 -0.04101 1.82454 A17 1.97134 0.02124 0.00000 0.04279 0.04295 2.01428 A18 1.90965 0.00769 0.00000 0.00421 0.00446 1.91411 A19 1.89024 0.02224 0.00000 0.01652 0.01586 1.90610 A20 1.95476 0.00979 0.00000 -0.00669 -0.00666 1.94810 A21 1.90301 -0.02159 0.00000 -0.00202 -0.00167 1.90134 A22 1.92554 -0.00357 0.00000 -0.00074 -0.00080 1.92474 A23 1.91501 -0.01128 0.00000 -0.00702 -0.00655 1.90847 A24 1.87510 0.00327 0.00000 -0.00051 -0.00064 1.87446 A25 1.71534 -0.00656 0.00000 -0.04860 -0.04877 1.66657 A26 1.79105 -0.03753 0.00000 0.01284 0.01214 1.80319 A27 1.19917 0.04093 0.00000 -0.05598 -0.05469 1.14449 A28 2.08632 0.03140 0.00000 -0.00718 -0.00804 2.07828 A29 2.25188 0.01796 0.00000 -0.01242 -0.01654 2.23534 A30 1.94485 -0.04926 0.00000 0.01778 0.01682 1.96167 A31 1.99773 -0.05240 0.00000 -0.03679 -0.03705 1.96068 A32 1.87262 -0.02380 0.00000 0.03451 0.03591 1.90853 A33 1.41889 0.06330 0.00000 0.00480 0.00232 1.42121 A34 1.82782 0.05892 0.00000 0.05192 0.05140 1.87922 A35 2.01889 -0.06737 0.00000 -0.05764 -0.05729 1.96160 A36 2.27969 0.00483 0.00000 -0.00641 -0.00658 2.27311 A37 1.90299 -0.00669 0.00000 0.00261 0.00261 1.90560 A38 1.87942 -0.00745 0.00000 -0.01887 -0.01898 1.86045 A39 1.93611 0.02069 0.00000 0.01060 0.01061 1.94673 A40 1.87505 0.00179 0.00000 -0.00181 -0.00183 1.87323 A41 1.92542 0.00584 0.00000 0.00375 0.00374 1.92916 A42 1.94299 -0.01505 0.00000 0.00287 0.00284 1.94584 A43 1.92182 0.02723 0.00000 -0.00443 -0.00513 1.91669 A44 1.91408 -0.00513 0.00000 -0.00137 -0.00127 1.91281 A45 1.88871 -0.01260 0.00000 -0.00145 -0.00112 1.88759 A46 1.92243 0.00203 0.00000 -0.00013 0.00026 1.92269 A47 1.94088 -0.01558 0.00000 0.00643 0.00642 1.94730 A48 1.87500 0.00312 0.00000 0.00100 0.00088 1.87588 A49 1.76959 0.00956 0.00000 0.01691 0.01682 1.78641 A50 2.22123 0.02790 0.00000 0.00994 0.00900 2.23023 A51 2.27890 -0.03781 0.00000 -0.03615 -0.03659 2.24231 A52 1.77145 0.00478 0.00000 0.02054 0.02109 1.79254 A53 2.21091 0.02890 0.00000 0.04355 0.04335 2.25426 A54 2.28519 -0.03216 0.00000 -0.06012 -0.06086 2.22433 A55 1.89734 0.10352 0.00000 0.00666 0.00631 1.90365 D1 -1.14168 -0.04913 0.00000 -0.04254 -0.04103 -1.18272 D2 -3.11098 -0.02162 0.00000 0.02862 0.02987 -3.08111 D3 1.03711 -0.02606 0.00000 -0.03392 -0.03370 1.00342 D4 0.99588 -0.02269 0.00000 -0.03674 -0.03593 0.95995 D5 -0.97342 0.00482 0.00000 0.03442 0.03497 -0.93845 D6 -3.10851 0.00038 0.00000 -0.02811 -0.02860 -3.13711 D7 3.04127 -0.02674 0.00000 -0.03176 -0.03094 3.01034 D8 1.07198 0.00077 0.00000 0.03940 0.03996 1.11194 D9 -1.06311 -0.00367 0.00000 -0.02313 -0.02360 -1.08672 D10 -0.03282 -0.00392 0.00000 0.04105 0.04153 0.00871 D11 2.09449 0.01304 0.00000 0.04710 0.04705 2.14154 D12 -2.11584 0.00909 0.00000 0.04104 0.04112 -2.07472 D13 -2.16721 -0.01724 0.00000 0.03215 0.03273 -2.13448 D14 -0.03990 -0.00029 0.00000 0.03820 0.03825 -0.00165 D15 2.03296 -0.00423 0.00000 0.03215 0.03232 2.06528 D16 2.05397 -0.01435 0.00000 0.02937 0.02991 2.08389 D17 -2.10190 0.00261 0.00000 0.03542 0.03543 -2.06647 D18 -0.02904 -0.00134 0.00000 0.02936 0.02950 0.00046 D19 -0.86941 -0.02493 0.00000 0.07456 0.07490 -0.79451 D20 1.27552 -0.00554 0.00000 0.05341 0.05283 1.32835 D21 -3.11682 -0.04168 0.00000 0.06230 0.06116 -3.05565 D22 1.18494 -0.01182 0.00000 0.04982 0.05193 1.23688 D23 -2.95331 0.00756 0.00000 0.02867 0.02986 -2.92345 D24 -1.06246 -0.02857 0.00000 0.03756 0.03820 -1.02426 D25 -2.94343 -0.00574 0.00000 0.07590 0.07717 -2.86626 D26 -0.79849 0.01364 0.00000 0.05475 0.05509 -0.74340 D27 1.09235 -0.02249 0.00000 0.06364 0.06343 1.15578 D28 -1.02088 0.02298 0.00000 0.00115 0.00152 -1.01936 D29 -3.13902 0.00629 0.00000 0.00504 0.00528 -3.13374 D30 1.10381 0.01254 0.00000 0.00541 0.00555 1.10936 D31 0.96399 0.01689 0.00000 -0.05709 -0.05722 0.90677 D32 -1.15414 0.00021 0.00000 -0.05320 -0.05346 -1.20760 D33 3.08869 0.00645 0.00000 -0.05282 -0.05319 3.03550 D34 3.09215 0.00686 0.00000 -0.05673 -0.05614 3.03601 D35 0.97401 -0.00982 0.00000 -0.05284 -0.05238 0.92163 D36 -1.06634 -0.00358 0.00000 -0.05246 -0.05210 -1.11845 D37 1.12297 0.03998 0.00000 0.03057 0.03034 1.15331 D38 -1.02216 0.01553 0.00000 0.02851 0.02867 -0.99349 D39 -3.08477 0.02058 0.00000 0.03387 0.03391 -3.05086 D40 3.12854 0.01822 0.00000 -0.02494 -0.02551 3.10303 D41 0.98341 -0.00623 0.00000 -0.02700 -0.02718 0.95623 D42 -1.07920 -0.00118 0.00000 -0.02164 -0.02194 -1.10114 D43 -0.98830 0.02633 0.00000 -0.00414 -0.00438 -0.99268 D44 -3.13344 0.00188 0.00000 -0.00621 -0.00605 -3.13949 D45 1.08713 0.00692 0.00000 -0.00085 -0.00081 1.08633 D46 -0.95802 -0.00248 0.00000 -0.00323 -0.00237 -0.96038 D47 1.06184 0.02511 0.00000 0.06273 0.06313 1.12496 D48 -2.95332 0.04632 0.00000 0.05945 0.05970 -2.89362 D49 -3.04829 -0.01648 0.00000 0.00484 0.00461 -3.04368 D50 -1.02844 0.01111 0.00000 0.07080 0.07011 -0.95833 D51 1.23958 0.03232 0.00000 0.06752 0.06668 1.30627 D52 1.13379 -0.02047 0.00000 0.00148 0.00185 1.13563 D53 -3.12954 0.00713 0.00000 0.06745 0.06734 -3.06220 D54 -0.86152 0.02834 0.00000 0.06416 0.06391 -0.79760 D55 -3.13585 -0.00670 0.00000 -0.01184 -0.01174 3.13560 D56 -1.10654 -0.01214 0.00000 -0.02283 -0.02272 -1.12926 D57 1.02357 -0.02284 0.00000 -0.02505 -0.02512 0.99845 D58 1.14765 -0.00540 0.00000 -0.00484 -0.00469 1.14297 D59 -3.10623 -0.01084 0.00000 -0.01584 -0.01566 -3.12189 D60 -0.97612 -0.02153 0.00000 -0.01805 -0.01807 -0.99418 D61 -0.92806 0.01031 0.00000 0.01690 0.01664 -0.91141 D62 1.10125 0.00487 0.00000 0.00591 0.00567 1.10692 D63 -3.05182 -0.00583 0.00000 0.00370 0.00326 -3.04856 D64 -0.17593 0.00235 0.00000 -0.02010 -0.01933 -0.19525 D65 -2.22160 0.02101 0.00000 -0.07628 -0.07602 -2.29762 D66 1.42910 0.02088 0.00000 -0.05977 -0.05852 1.37058 D67 1.69592 -0.01765 0.00000 -0.07384 -0.07384 1.62208 D68 -0.34976 0.00102 0.00000 -0.13003 -0.13053 -0.48029 D69 -2.98224 0.00088 0.00000 -0.11351 -0.11303 -3.09527 D70 -1.42955 -0.02383 0.00000 0.03408 0.03400 -1.39556 D71 2.80796 -0.00517 0.00000 -0.02210 -0.02270 2.78526 D72 0.17547 -0.00530 0.00000 -0.00559 -0.00519 0.17028 D73 -1.73272 0.00843 0.00000 -0.00587 -0.00489 -1.73761 D74 1.57051 0.01505 0.00000 0.05313 0.05453 1.62504 D75 3.09680 -0.00906 0.00000 0.10321 0.10222 -3.08416 D76 0.11684 -0.00243 0.00000 0.16222 0.16164 0.27848 D77 -0.06284 -0.00207 0.00000 -0.01754 -0.01743 -0.08027 D78 -3.04281 0.00455 0.00000 0.04146 0.04199 -3.00081 D79 1.75719 -0.01408 0.00000 -0.01650 -0.01696 1.74023 D80 -1.21139 -0.01807 0.00000 -0.03062 -0.03106 -1.24245 D81 -0.21554 0.01770 0.00000 0.02435 0.02353 -0.19201 D82 3.09906 0.01372 0.00000 0.01022 0.00943 3.10850 D83 -2.68712 0.00852 0.00000 0.03262 0.03166 -2.65546 D84 0.62748 0.00453 0.00000 0.01849 0.01757 0.64505 D85 0.00647 -0.00293 0.00000 0.01221 0.01240 0.01887 D86 2.11961 0.00967 0.00000 0.00755 0.00768 2.12729 D87 -2.08692 0.00499 0.00000 0.01279 0.01305 -2.07387 D88 -2.10412 -0.01208 0.00000 -0.00058 -0.00058 -2.10470 D89 0.00903 0.00051 0.00000 -0.00525 -0.00530 0.00372 D90 2.08568 -0.00417 0.00000 0.00000 0.00007 2.08575 D91 2.09905 -0.00848 0.00000 -0.00262 -0.00259 2.09646 D92 -2.07099 0.00411 0.00000 -0.00728 -0.00731 -2.07830 D93 0.00567 -0.00057 0.00000 -0.00204 -0.00194 0.00373 D94 -0.07533 0.01070 0.00000 0.02716 0.02711 -0.04822 D95 2.89685 0.01293 0.00000 -0.02815 -0.02667 2.87018 D96 0.15300 0.00563 0.00000 -0.02399 -0.02400 0.12901 D97 3.11081 0.01905 0.00000 0.00675 0.00462 3.11543 Item Value Threshold Converged? Maximum Force 0.559162 0.000450 NO RMS Force 0.047671 0.000300 NO Maximum Displacement 0.213785 0.001800 NO RMS Displacement 0.049592 0.001200 NO Predicted change in Energy=-7.165736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066192 -1.174040 -0.036538 2 6 0 0.447742 -1.110561 0.133993 3 6 0 -0.541250 1.296152 0.065199 4 6 0 -1.668214 0.289353 -0.070806 5 1 0 -1.333653 -1.726970 -0.949374 6 1 0 -1.487514 -1.728729 0.820267 7 1 0 -2.234251 0.473239 -0.996202 8 1 0 -2.369436 0.408488 0.774557 9 6 0 0.885381 -0.155504 -2.004295 10 1 0 0.224094 -0.824307 -2.554457 11 6 0 0.581708 0.943273 -1.870214 12 1 0 -0.061177 1.218367 -2.720259 13 1 0 -0.854868 2.347436 0.014235 14 1 0 0.936076 -2.089532 0.105545 15 6 0 0.254119 1.063672 1.327356 16 1 0 1.063651 1.807529 1.387006 17 1 0 -0.431838 1.255185 2.172527 18 6 0 0.827858 -0.364180 1.379021 19 1 0 1.923118 -0.329482 1.468246 20 1 0 0.441542 -0.926139 2.248844 21 6 0 2.103835 -0.505818 -1.225984 22 6 0 1.617174 1.733570 -1.154252 23 8 0 2.486399 0.745438 -0.682284 24 8 0 2.792069 -1.620722 -1.270026 25 8 0 1.625399 2.909448 -0.881594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524830 0.000000 3 C 2.527402 2.602903 0.000000 4 C 1.582758 2.545382 1.517296 0.000000 5 H 1.100244 2.174170 3.285807 2.224719 0.000000 6 H 1.104223 2.144369 3.258136 2.213441 1.776318 7 H 2.235810 3.313435 2.161020 1.100259 2.377854 8 H 2.204702 3.264095 2.152533 1.104782 2.933422 9 C 2.952646 2.382423 2.902652 3.233748 2.916587 10 H 2.850801 2.712881 3.456110 3.315055 2.411984 11 C 3.249762 2.872808 2.265255 2.954256 3.412735 12 H 3.733099 3.718825 2.827596 3.235002 3.664730 13 H 3.528176 3.697144 1.098249 2.214603 4.214091 14 H 2.206217 1.094379 3.694182 3.531646 2.529027 15 C 2.934414 2.487749 1.509868 2.499958 3.936014 16 H 3.930962 3.234909 2.141119 3.448646 4.868103 17 H 3.344175 3.244384 2.110564 2.737517 4.410531 18 C 2.499421 1.500556 2.521367 2.959642 3.456986 19 H 3.451612 2.137066 3.268691 3.955920 4.290037 20 H 2.749125 2.122886 3.266920 3.362925 3.744496 21 C 3.451141 2.226634 3.451192 4.024312 3.658423 22 C 4.111439 3.334101 2.517378 3.748785 4.552439 23 O 4.089289 2.875268 3.166809 4.224065 4.558173 24 O 4.075192 2.779821 4.626229 4.998063 4.139528 25 O 4.963230 4.310309 2.862431 4.286042 5.500633 6 7 8 9 10 6 H 0.000000 7 H 2.950566 0.000000 8 H 2.312481 1.777092 0.000000 9 C 4.010464 3.338215 4.316705 0.000000 10 H 3.890546 3.186730 4.396420 1.089623 0.000000 11 C 4.319718 2.985709 3.998757 1.147827 1.928838 12 H 4.822359 2.872254 4.265877 1.815516 2.069152 13 H 4.202980 2.536985 2.575175 3.656178 4.221645 14 H 2.552411 4.222869 4.196914 2.862597 3.030400 15 C 3.329854 3.455362 2.760053 3.603441 4.316693 16 H 4.397131 4.282076 3.757459 3.922525 4.813164 17 H 3.441918 3.728401 2.534857 4.601190 5.205661 18 C 2.745023 3.964779 3.344410 3.390234 4.006058 19 H 3.743018 4.899141 4.410422 3.628458 4.394733 20 H 2.531055 4.432657 3.443304 4.345120 4.809299 21 C 4.310505 4.453128 4.984804 1.487655 2.323727 22 C 5.052260 4.055477 4.622684 2.196974 3.231715 23 O 4.916416 4.738900 5.080851 2.263331 3.329739 24 O 4.764013 5.451930 5.910934 2.514254 2.979687 25 O 5.839456 4.565649 4.995632 3.346941 4.324703 11 12 13 14 15 11 C 0.000000 12 H 1.100707 0.000000 13 H 2.754373 3.063038 0.000000 14 H 3.636910 4.463394 4.785656 0.000000 15 C 3.216561 4.062824 2.145272 3.449722 0.000000 16 H 3.404216 4.299067 2.420065 4.104328 1.101010 17 H 4.179511 4.906944 2.455645 4.163020 1.105227 18 C 3.511061 4.483184 3.470889 2.147159 1.539678 19 H 3.816360 4.886394 4.122772 2.434950 2.178597 20 H 4.525593 5.435405 4.170186 2.488329 2.200821 21 C 2.198128 3.145306 4.293381 2.375875 3.521973 22 C 1.486392 2.352589 2.802354 4.082535 2.909478 23 O 2.253478 3.296536 3.770358 3.325843 3.020430 24 O 3.438021 4.278389 5.540374 2.357263 4.515922 25 O 2.435673 3.014131 2.696311 5.141927 3.188535 16 17 18 19 20 16 H 0.000000 17 H 1.777249 0.000000 18 C 2.184487 2.199733 0.000000 19 H 2.304800 2.924551 1.099436 0.000000 20 H 2.933041 2.350912 1.105274 1.777752 0.000000 21 C 3.641603 4.591366 2.904175 2.706036 3.874832 22 C 2.601894 3.936338 3.382462 3.350714 4.476297 23 O 2.726575 4.114109 2.868970 2.469316 3.945520 24 O 4.669063 5.524091 3.529089 3.149684 4.288342 25 O 2.583860 4.036888 4.057474 4.012612 5.090471 21 22 23 24 25 21 C 0.000000 22 C 2.292781 0.000000 23 O 1.416900 1.398109 0.000000 24 O 1.310960 3.555989 2.457151 0.000000 25 O 3.465768 1.207104 2.337517 4.694086 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.979637 -1.143108 -0.612671 2 6 0 -0.759591 -1.314067 0.285864 3 6 0 -1.188206 1.214206 -0.160487 4 6 0 -2.244562 0.394627 -0.877836 5 1 0 -1.845378 -1.684644 -1.560959 6 1 0 -2.851216 -1.586901 -0.100123 7 1 0 -2.242128 0.626814 -1.953314 8 1 0 -3.242573 0.659499 -0.484949 9 6 0 0.822552 -0.532277 -1.314625 10 1 0 0.422595 -1.110094 -2.147355 11 6 0 0.671520 0.605496 -1.301657 12 1 0 0.585555 0.943064 -2.345790 13 1 0 -1.263899 2.298872 -0.315149 14 1 0 -0.483818 -2.358564 0.460913 15 6 0 -1.168656 0.911884 1.318676 16 1 0 -0.387768 1.519361 1.801800 17 1 0 -2.142009 1.245712 1.721998 18 6 0 -0.930847 -0.585558 1.586484 19 1 0 -0.033122 -0.721760 2.206401 20 1 0 -1.780088 -1.041539 2.127320 21 6 0 1.424003 -1.038627 -0.051698 22 6 0 1.328779 1.250661 -0.134980 23 8 0 1.681538 0.157756 0.662409 24 8 0 1.856737 -2.249658 0.202786 25 8 0 1.388191 2.420748 0.155652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1041565 0.9481212 0.7280012 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 861.3655588852 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 8.67D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.006555 0.005129 0.001910 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.674022763 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0081 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 0.004024546 0.008269686 -0.012080549 2 6 -0.013324956 -0.043686571 0.015265145 3 6 -0.035260415 0.012931878 0.006850072 4 6 0.006739248 -0.002807940 -0.009315191 5 1 -0.000174272 0.000123480 0.004908408 6 1 0.002450578 0.001181529 -0.002348920 7 1 -0.000052375 -0.001561927 0.004270853 8 1 0.002571203 0.002083990 -0.002555625 9 6 0.106574814 -0.448520549 0.002196186 10 1 0.019286632 -0.014232661 -0.000445332 11 6 -0.132378032 0.431545090 0.042377212 12 1 -0.003514165 0.032667819 0.018928471 13 1 0.006351189 -0.004250230 -0.014891475 14 1 -0.000822843 0.005075961 -0.011228527 15 6 0.012528815 0.014223677 -0.009358853 16 1 -0.005207246 -0.001378388 0.003288373 17 1 0.000998662 0.000001077 -0.003570220 18 6 0.016022512 0.000768392 -0.006520300 19 1 -0.004735740 -0.002616164 0.003453822 20 1 -0.000281255 0.000771996 -0.004162292 21 6 0.038102579 -0.095661706 -0.035973542 22 6 -0.016255032 0.008860212 -0.006653638 23 8 0.017913904 -0.000293139 0.002312068 24 8 -0.041551657 0.102966774 0.014157540 25 8 0.019993305 -0.006462286 0.001096315 ------------------------------------------------------------------- Cartesian Forces: Max 0.448520549 RMS 0.077562358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.401483812 RMS 0.034938980 Search for a saddle point. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08152 -0.03132 -0.01480 -0.00562 -0.00090 Eigenvalues --- 0.00565 0.00673 0.00942 0.01371 0.01536 Eigenvalues --- 0.02110 0.02338 0.02796 0.02891 0.03139 Eigenvalues --- 0.03441 0.03875 0.03971 0.04307 0.04322 Eigenvalues --- 0.04551 0.04696 0.04825 0.05051 0.05202 Eigenvalues --- 0.05414 0.05821 0.06249 0.06423 0.06634 Eigenvalues --- 0.06992 0.07125 0.07676 0.07878 0.08564 Eigenvalues --- 0.09515 0.10004 0.10824 0.12499 0.12845 Eigenvalues --- 0.13514 0.14977 0.16587 0.18122 0.20783 Eigenvalues --- 0.24192 0.24623 0.24829 0.26447 0.27686 Eigenvalues --- 0.27959 0.28237 0.28279 0.28318 0.28448 Eigenvalues --- 0.28760 0.29183 0.29307 0.29421 0.29442 Eigenvalues --- 0.29589 0.30133 0.30327 0.32619 0.33913 Eigenvalues --- 0.35195 0.43137 0.46474 4.50943 Eigenvectors required to have negative eigenvalues: R5 R27 R9 D76 D69 1 0.44972 0.34261 0.32729 0.22074 -0.15334 D75 A27 D70 D66 D14 1 0.14773 -0.14228 0.13967 -0.13891 0.12765 RFO step: Lambda0=3.427766491D-05 Lambda=-1.44801942D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.04344163 RMS(Int)= 0.00119498 Iteration 2 RMS(Cart)= 0.00147263 RMS(Int)= 0.00035563 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00035562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88151 0.00602 0.00000 -0.00005 -0.00021 2.88130 R2 2.99098 0.03964 0.00000 0.01762 0.01709 3.00807 R3 2.07916 -0.00409 0.00000 -0.00540 -0.00540 2.07376 R4 2.08668 -0.00335 0.00000 -0.00341 -0.00341 2.08327 R5 4.50213 -0.01762 0.00000 -0.07662 -0.07679 4.42534 R6 2.06808 -0.00461 0.00000 -0.00719 -0.00719 2.06089 R7 2.83564 0.00579 0.00000 -0.00240 -0.00220 2.83344 R8 2.86727 0.01027 0.00000 0.00289 0.00270 2.86998 R9 4.28071 -0.03442 0.00000 -0.15277 -0.15255 4.12817 R10 2.07539 -0.00519 0.00000 -0.00712 -0.00712 2.06827 R11 2.85324 0.00089 0.00000 0.00172 0.00183 2.85507 R12 2.07919 -0.00383 0.00000 -0.00394 -0.00394 2.07525 R13 2.08774 -0.00336 0.00000 -0.00441 -0.00441 2.08333 R14 2.05909 -0.00274 0.00000 -0.00404 -0.00404 2.05505 R15 2.16908 0.40148 0.00000 0.04961 0.05018 2.21926 R16 2.81126 -0.02284 0.00000 -0.00295 -0.00280 2.80846 R17 2.08003 -0.00439 0.00000 -0.00546 -0.00546 2.07458 R18 2.80887 -0.00774 0.00000 0.02023 0.02046 2.82934 R19 2.08061 -0.00458 0.00000 -0.00479 -0.00479 2.07581 R20 2.08858 -0.00335 0.00000 -0.00427 -0.00427 2.08430 R21 2.90957 0.02277 0.00000 0.01744 0.01788 2.92745 R22 2.07763 -0.00451 0.00000 -0.00307 -0.00307 2.07456 R23 2.08867 -0.00358 0.00000 -0.00423 -0.00423 2.08444 R24 2.67755 0.03597 0.00000 -0.00465 -0.00508 2.67248 R25 2.47736 -0.10987 0.00000 -0.17358 -0.17358 2.30378 R26 2.64204 0.03791 0.00000 0.00998 0.00959 2.65163 R27 2.28110 -0.00590 0.00000 -0.01338 -0.01338 2.26771 A1 1.91939 0.01138 0.00000 -0.00838 -0.00838 1.91101 A2 1.93378 -0.00459 0.00000 0.00728 0.00734 1.94112 A3 1.88911 -0.00306 0.00000 0.00388 0.00378 1.89289 A4 1.93288 0.01105 0.00000 0.00116 0.00086 1.93374 A5 1.91359 -0.01690 0.00000 -0.00334 -0.00301 1.91058 A6 1.87398 0.00122 0.00000 -0.00039 -0.00041 1.87357 A7 1.66965 -0.00515 0.00000 -0.05592 -0.05567 1.61399 A8 1.98546 0.01762 0.00000 0.01469 0.01339 1.99886 A9 1.94444 -0.01764 0.00000 0.01089 0.01077 1.95521 A10 1.82689 -0.01912 0.00000 -0.01014 -0.00962 1.81726 A11 2.09296 0.02080 0.00000 0.00557 0.00452 2.09748 A12 1.93209 0.00445 0.00000 0.02560 0.02542 1.95751 A13 1.76018 0.00274 0.00000 -0.01711 -0.01692 1.74325 A14 2.00304 0.01614 0.00000 0.01646 0.01569 2.01873 A15 1.94338 -0.01739 0.00000 -0.00277 -0.00282 1.94056 A16 1.82454 -0.02063 0.00000 -0.03466 -0.03441 1.79013 A17 2.01428 0.01304 0.00000 0.01415 0.01387 2.02815 A18 1.91411 0.00680 0.00000 0.02031 0.02048 1.93459 A19 1.90610 0.01560 0.00000 0.01760 0.01755 1.92364 A20 1.94810 0.00687 0.00000 -0.01265 -0.01282 1.93528 A21 1.90134 -0.01535 0.00000 0.00208 0.00227 1.90361 A22 1.92474 -0.00223 0.00000 -0.00234 -0.00232 1.92243 A23 1.90847 -0.00783 0.00000 -0.00529 -0.00528 1.90318 A24 1.87446 0.00207 0.00000 0.00027 0.00024 1.87470 A25 1.66657 -0.00518 0.00000 -0.05729 -0.05708 1.60950 A26 1.80319 -0.02805 0.00000 0.02480 0.02444 1.82763 A27 1.14449 0.03276 0.00000 0.01529 0.01535 1.15984 A28 2.07828 0.02279 0.00000 0.01028 0.01071 2.08900 A29 2.23534 0.01447 0.00000 -0.01753 -0.01776 2.21757 A30 1.96167 -0.03646 0.00000 0.00437 0.00396 1.96562 A31 1.96068 -0.03547 0.00000 -0.01446 -0.01437 1.94631 A32 1.90853 -0.01862 0.00000 -0.02160 -0.02097 1.88756 A33 1.42121 0.04529 0.00000 0.05304 0.05340 1.47462 A34 1.87922 0.04202 0.00000 0.03695 0.03671 1.91593 A35 1.96160 -0.04585 0.00000 -0.02245 -0.02251 1.93909 A36 2.27311 0.00110 0.00000 -0.03218 -0.03233 2.24078 A37 1.90560 -0.00482 0.00000 0.00588 0.00602 1.91162 A38 1.86045 -0.00531 0.00000 -0.00884 -0.00885 1.85160 A39 1.94673 0.01520 0.00000 0.00307 0.00279 1.94952 A40 1.87323 0.00125 0.00000 -0.00179 -0.00181 1.87141 A41 1.92916 0.00407 0.00000 0.00389 0.00395 1.93311 A42 1.94584 -0.01119 0.00000 -0.00264 -0.00259 1.94324 A43 1.91669 0.01978 0.00000 0.00674 0.00662 1.92331 A44 1.91281 -0.00342 0.00000 -0.00331 -0.00336 1.90946 A45 1.88759 -0.00934 0.00000 -0.00149 -0.00137 1.88622 A46 1.92269 0.00148 0.00000 -0.00518 -0.00506 1.91763 A47 1.94730 -0.01147 0.00000 0.00104 0.00099 1.94829 A48 1.87588 0.00234 0.00000 0.00205 0.00202 1.87790 A49 1.78641 0.00596 0.00000 0.00870 0.00888 1.79529 A50 2.23023 0.02130 0.00000 0.04613 0.04532 2.27555 A51 2.24231 -0.02768 0.00000 -0.06374 -0.06367 2.17864 A52 1.79254 0.00263 0.00000 0.00791 0.00816 1.80070 A53 2.25426 0.01958 0.00000 0.01327 0.01312 2.26738 A54 2.22433 -0.02135 0.00000 -0.02245 -0.02266 2.20167 A55 1.90365 0.07429 0.00000 0.00159 0.00147 1.90512 D1 -1.18272 -0.03348 0.00000 -0.00757 -0.00680 -1.18952 D2 -3.08111 -0.01394 0.00000 0.02795 0.02851 -3.05261 D3 1.00342 -0.01951 0.00000 -0.02761 -0.02747 0.97595 D4 0.95995 -0.01479 0.00000 -0.00693 -0.00654 0.95341 D5 -0.93845 0.00475 0.00000 0.02859 0.02877 -0.90968 D6 -3.13711 -0.00083 0.00000 -0.02697 -0.02720 3.11888 D7 3.01034 -0.01776 0.00000 -0.00094 -0.00052 3.00982 D8 1.11194 0.00178 0.00000 0.03458 0.03479 1.14673 D9 -1.08672 -0.00380 0.00000 -0.02098 -0.02118 -1.10790 D10 0.00871 -0.00278 0.00000 0.02743 0.02756 0.03627 D11 2.14154 0.00967 0.00000 0.02822 0.02809 2.16963 D12 -2.07472 0.00661 0.00000 0.02223 0.02212 -2.05260 D13 -2.13448 -0.01224 0.00000 0.02319 0.02344 -2.11104 D14 -0.00165 0.00021 0.00000 0.02397 0.02397 0.02232 D15 2.06528 -0.00285 0.00000 0.01798 0.01800 2.08328 D16 2.08389 -0.00996 0.00000 0.02504 0.02530 2.10919 D17 -2.06647 0.00250 0.00000 0.02583 0.02583 -2.04064 D18 0.00046 -0.00056 0.00000 0.01984 0.01986 0.02032 D19 -0.79451 -0.02194 0.00000 0.04289 0.04314 -0.75137 D20 1.32835 -0.00679 0.00000 0.04088 0.04106 1.36940 D21 -3.05565 -0.03268 0.00000 0.03726 0.03773 -3.01792 D22 1.23688 -0.00960 0.00000 0.03695 0.03738 1.27426 D23 -2.92345 0.00554 0.00000 0.03494 0.03530 -2.88815 D24 -1.02426 -0.02034 0.00000 0.03132 0.03197 -0.99229 D25 -2.86626 -0.00548 0.00000 0.06682 0.06684 -2.79942 D26 -0.74340 0.00967 0.00000 0.06482 0.06476 -0.67865 D27 1.15578 -0.01621 0.00000 0.06120 0.06143 1.21721 D28 -1.01936 0.01776 0.00000 -0.00409 -0.00388 -1.02324 D29 -3.13374 0.00557 0.00000 0.00015 0.00034 -3.13340 D30 1.10936 0.00992 0.00000 0.00037 0.00054 1.10990 D31 0.90677 0.01073 0.00000 -0.06585 -0.06592 0.84085 D32 -1.20760 -0.00146 0.00000 -0.06161 -0.06170 -1.26930 D33 3.03550 0.00289 0.00000 -0.06140 -0.06151 2.97399 D34 3.03601 0.00464 0.00000 -0.05221 -0.05211 2.98389 D35 0.92163 -0.00756 0.00000 -0.04797 -0.04790 0.87374 D36 -1.11845 -0.00320 0.00000 -0.04776 -0.04770 -1.16615 D37 1.15331 0.02848 0.00000 0.00254 0.00219 1.15551 D38 -0.99349 0.01094 0.00000 0.00817 0.00808 -0.98541 D39 -3.05086 0.01447 0.00000 0.01241 0.01231 -3.03855 D40 3.10303 0.01225 0.00000 -0.04133 -0.04178 3.06126 D41 0.95623 -0.00529 0.00000 -0.03571 -0.03589 0.92034 D42 -1.10114 -0.00176 0.00000 -0.03146 -0.03166 -1.13280 D43 -0.99268 0.01989 0.00000 -0.00268 -0.00285 -0.99553 D44 -3.13949 0.00236 0.00000 0.00295 0.00304 -3.13645 D45 1.08633 0.00588 0.00000 0.00720 0.00727 1.09360 D46 -0.96038 0.00179 0.00000 0.02420 0.02389 -0.93649 D47 1.12496 0.01946 0.00000 0.04687 0.04677 1.17174 D48 -2.89362 0.03385 0.00000 0.02812 0.02797 -2.86566 D49 -3.04368 -0.00947 0.00000 0.02577 0.02517 -3.01851 D50 -0.95833 0.00820 0.00000 0.04845 0.04805 -0.91029 D51 1.30627 0.02260 0.00000 0.02970 0.02924 1.33551 D52 1.13563 -0.01102 0.00000 0.01657 0.01603 1.15167 D53 -3.06220 0.00665 0.00000 0.03925 0.03891 -3.02329 D54 -0.79760 0.02104 0.00000 0.02050 0.02010 -0.77750 D55 3.13560 -0.00497 0.00000 -0.01788 -0.01782 3.11778 D56 -1.12926 -0.00873 0.00000 -0.02173 -0.02165 -1.15091 D57 0.99845 -0.01687 0.00000 -0.02889 -0.02891 0.96953 D58 1.14297 -0.00475 0.00000 -0.00314 -0.00301 1.13995 D59 -3.12189 -0.00850 0.00000 -0.00698 -0.00685 -3.12873 D60 -0.99418 -0.01664 0.00000 -0.01414 -0.01411 -1.00829 D61 -0.91141 0.00832 0.00000 0.01747 0.01730 -0.89411 D62 1.10692 0.00457 0.00000 0.01362 0.01347 1.12039 D63 -3.04856 -0.00357 0.00000 0.00646 0.00621 -3.04235 D64 -0.19525 0.00034 0.00000 -0.03078 -0.03090 -0.22615 D65 -2.29762 0.01723 0.00000 -0.01966 -0.02008 -2.31770 D66 1.37058 0.01942 0.00000 0.01543 0.01556 1.38614 D67 1.62208 -0.01491 0.00000 -0.08028 -0.08037 1.54171 D68 -0.48029 0.00198 0.00000 -0.06916 -0.06955 -0.54984 D69 -3.09527 0.00417 0.00000 -0.03407 -0.03391 -3.12918 D70 -1.39556 -0.02199 0.00000 -0.05648 -0.05658 -1.45214 D71 2.78526 -0.00509 0.00000 -0.04535 -0.04577 2.73950 D72 0.17028 -0.00290 0.00000 -0.01026 -0.01012 0.16016 D73 -1.73761 0.00439 0.00000 -0.01843 -0.01809 -1.75570 D74 1.62504 0.01079 0.00000 0.03197 0.03303 1.65807 D75 -3.08416 -0.00862 0.00000 0.03801 0.03748 -3.04668 D76 0.27848 -0.00222 0.00000 0.08841 0.08860 0.36709 D77 -0.08027 -0.00057 0.00000 0.01423 0.01424 -0.06603 D78 -3.00081 0.00583 0.00000 0.06462 0.06537 -2.93544 D79 1.74023 -0.00989 0.00000 0.00576 0.00513 1.74536 D80 -1.24245 -0.01286 0.00000 0.01652 0.01641 -1.22604 D81 -0.19201 0.01086 0.00000 0.00094 0.00077 -0.19125 D82 3.10850 0.00789 0.00000 0.01170 0.01204 3.12054 D83 -2.65546 0.00386 0.00000 0.01813 0.01713 -2.63833 D84 0.64505 0.00088 0.00000 0.02889 0.02840 0.67345 D85 0.01887 -0.00228 0.00000 0.01826 0.01848 0.03735 D86 2.12729 0.00713 0.00000 0.01518 0.01531 2.14260 D87 -2.07387 0.00367 0.00000 0.01499 0.01515 -2.05873 D88 -2.10470 -0.00935 0.00000 0.00597 0.00607 -2.09864 D89 0.00372 0.00006 0.00000 0.00288 0.00289 0.00662 D90 2.08575 -0.00340 0.00000 0.00270 0.00273 2.08848 D91 2.09646 -0.00633 0.00000 0.00736 0.00742 2.10388 D92 -2.07830 0.00308 0.00000 0.00428 0.00425 -2.07405 D93 0.00373 -0.00038 0.00000 0.00409 0.00409 0.00781 D94 -0.04822 0.00801 0.00000 -0.01431 -0.01438 -0.06260 D95 2.87018 0.01028 0.00000 -0.04560 -0.04333 2.82686 D96 0.12901 0.00362 0.00000 0.01177 0.01183 0.14084 D97 3.11543 0.01158 0.00000 0.00565 0.00542 3.12085 Item Value Threshold Converged? Maximum Force 0.401484 0.000450 NO RMS Force 0.034939 0.000300 NO Maximum Displacement 0.236917 0.001800 NO RMS Displacement 0.043521 0.001200 NO Predicted change in Energy=-5.891755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.042983 -1.195472 -0.063203 2 6 0 0.464429 -1.124667 0.154641 3 6 0 -0.533266 1.302176 0.051496 4 6 0 -1.645050 0.277766 -0.093590 5 1 0 -1.285790 -1.734724 -0.987600 6 1 0 -1.490335 -1.758035 0.772697 7 1 0 -2.202554 0.453723 -1.023220 8 1 0 -2.353386 0.394711 0.743058 9 6 0 0.826417 -0.169927 -1.952826 10 1 0 0.126697 -0.852707 -2.429086 11 6 0 0.537766 0.960843 -1.821619 12 1 0 -0.110905 1.276997 -2.648950 13 1 0 -0.839135 2.349358 -0.036498 14 1 0 0.975115 -2.086852 0.102127 15 6 0 0.254385 1.077035 1.320962 16 1 0 1.064625 1.815878 1.386275 17 1 0 -0.441139 1.280697 2.152407 18 6 0 0.817843 -0.363971 1.397467 19 1 0 1.909650 -0.332381 1.507671 20 1 0 0.411145 -0.914139 2.262687 21 6 0 2.080372 -0.526341 -1.239186 22 6 0 1.642543 1.726105 -1.161688 23 8 0 2.511585 0.716639 -0.720476 24 8 0 2.769934 -1.529399 -1.307022 25 8 0 1.713809 2.891856 -0.886013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524716 0.000000 3 C 2.551708 2.625948 0.000000 4 C 1.591803 2.545258 1.518727 0.000000 5 H 1.097387 2.177189 3.296783 2.231241 0.000000 6 H 1.102419 2.145752 3.286488 2.217853 1.772295 7 H 2.232954 3.315339 2.159030 1.098173 2.372978 8 H 2.212667 3.254969 2.148159 1.102450 2.944390 9 C 2.849048 2.341790 2.834278 3.124953 2.800298 10 H 2.661399 2.619861 3.351472 3.141910 2.202488 11 C 3.200077 2.874080 2.184531 2.866594 3.359617 12 H 3.697021 3.736191 2.733392 3.143553 3.634680 13 H 3.550787 3.715463 1.094481 2.223568 4.217087 14 H 2.212377 1.090577 3.709891 3.534825 2.534401 15 C 2.960297 2.500383 1.510836 2.499528 3.950643 16 H 3.951105 3.244066 2.144477 3.449366 4.875091 17 H 3.376767 3.255288 2.103040 2.738572 4.434619 18 C 2.507513 1.499392 2.532425 2.949731 3.463059 19 H 3.454072 2.132386 3.280253 3.946164 4.289963 20 H 2.757426 2.119202 3.270066 3.346732 3.757301 21 C 3.403825 2.216308 3.440994 3.979666 3.585322 22 C 4.117565 3.353741 2.526990 3.747904 4.536825 23 O 4.089393 2.889133 3.195296 4.226489 4.527758 24 O 4.024541 2.759641 4.557907 4.922432 4.073461 25 O 4.998317 4.333171 2.907808 4.329357 5.514813 6 7 8 9 10 6 H 0.000000 7 H 2.936741 0.000000 8 H 2.319493 1.773688 0.000000 9 C 3.913809 3.229206 4.206869 0.000000 10 H 3.699436 3.018051 4.215372 1.087484 0.000000 11 C 4.270359 2.898959 3.906000 1.174383 1.956261 12 H 4.777229 2.774126 4.160873 1.859234 2.154167 13 H 4.236689 2.534949 2.592549 3.576754 4.112242 14 H 2.576088 4.221197 4.200936 2.814168 2.941082 15 C 3.373761 3.452572 2.756811 3.549622 4.219368 16 H 4.435894 4.282008 3.757159 3.892269 4.749531 17 H 3.498329 3.724390 2.535336 4.534749 5.085660 18 C 2.767930 3.956153 3.325739 3.355918 3.919063 19 H 3.759332 4.892197 4.391671 3.629714 4.352898 20 H 2.558878 4.415841 3.415405 4.300796 4.700789 21 C 4.279567 4.398934 4.943262 1.486175 2.310676 22 C 5.069123 4.052518 4.622566 2.210633 3.248748 23 O 4.936491 4.731161 5.090532 2.268144 3.327144 24 O 4.746303 5.360872 5.844094 2.458146 2.950193 25 O 5.885520 4.615324 5.042983 3.361558 4.349915 11 12 13 14 15 11 C 0.000000 12 H 1.097818 0.000000 13 H 2.647733 2.916365 0.000000 14 H 3.630498 4.479213 4.794860 0.000000 15 C 3.157470 3.991694 2.158075 3.466293 0.000000 16 H 3.361436 4.237370 2.435813 4.109544 1.098474 17 H 4.105295 4.812702 2.468145 4.189250 1.102966 18 C 3.492290 4.464173 3.487690 2.161241 1.549140 19 H 3.826051 4.893898 4.139082 2.434559 2.182021 20 H 4.495903 5.403498 4.183283 2.522169 2.208210 21 C 2.220490 3.168779 4.270787 2.335789 3.529787 22 C 1.497220 2.342697 2.795214 4.072019 2.917504 23 O 2.273349 3.303100 3.789581 3.301057 3.064687 24 O 3.383591 4.239795 5.448336 2.349006 4.475241 25 O 2.446885 3.007540 2.744723 5.129291 3.208463 16 17 18 19 20 16 H 0.000000 17 H 1.772202 0.000000 18 C 2.193802 2.204519 0.000000 19 H 2.311671 2.922998 1.097810 0.000000 20 H 2.940770 2.357086 1.103038 1.775953 0.000000 21 C 3.662073 4.596336 2.927846 2.758983 3.898695 22 C 2.614224 3.939968 3.405558 3.381448 4.495951 23 O 2.782162 4.158149 2.919274 2.535233 3.996317 24 O 4.620910 5.493203 3.533149 3.177331 4.322644 25 O 2.596625 4.058526 4.076450 4.020421 5.108507 21 22 23 24 25 21 C 0.000000 22 C 2.295912 0.000000 23 O 1.414215 1.403184 0.000000 24 O 1.219108 3.448252 2.335694 0.000000 25 O 3.455889 1.200021 2.322804 4.565101 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.026308 -1.064265 -0.585065 2 6 0 -0.835250 -1.277677 0.342619 3 6 0 -1.108919 1.281674 -0.177410 4 6 0 -2.204898 0.491450 -0.870884 5 1 0 -1.904194 -1.621156 -1.522732 6 1 0 -2.930171 -1.452546 -0.087472 7 1 0 -2.193107 0.695100 -1.949944 8 1 0 -3.184044 0.818643 -0.484082 9 6 0 0.692778 -0.598252 -1.296738 10 1 0 0.180048 -1.165645 -2.069909 11 6 0 0.628692 0.574381 -1.296615 12 1 0 0.544088 0.941837 -2.327645 13 1 0 -1.100196 2.357415 -0.378888 14 1 0 -0.583990 -2.323384 0.523516 15 6 0 -1.099369 1.013092 1.309331 16 1 0 -0.282862 1.577995 1.779272 17 1 0 -2.046393 1.421925 1.699889 18 6 0 -0.968810 -0.499505 1.617290 19 1 0 -0.087492 -0.677369 2.247234 20 1 0 -1.849569 -0.881303 2.160602 21 6 0 1.337613 -1.135649 -0.070318 22 6 0 1.414958 1.157067 -0.163508 23 8 0 1.722827 0.035829 0.621964 24 8 0 1.739378 -2.258298 0.183586 25 8 0 1.594664 2.304293 0.139196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238627 0.9499560 0.7353870 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 865.0534530356 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 8.89D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 0.006198 -0.006823 0.029719 Ang= 3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.724101968 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0079 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 0.003970464 0.011134965 -0.003474808 2 6 -0.019674292 -0.033071918 0.005632212 3 6 -0.026834525 0.005426337 -0.005476523 4 6 0.005002930 -0.003915174 -0.007266934 5 1 -0.000545701 -0.000636482 0.003925643 6 1 0.000667013 0.001053384 -0.001249274 7 1 -0.001014664 -0.000867193 0.003274585 8 1 0.001541027 0.000800970 -0.001710059 9 6 0.080241067 -0.382978120 0.013341387 10 1 0.017933846 -0.011534064 -0.004933445 11 6 -0.102597402 0.370235750 0.047565334 12 1 -0.002196495 0.026964278 0.016372812 13 1 0.003860958 -0.003259302 -0.011002381 14 1 -0.000807865 0.002734413 -0.008471806 15 6 0.010655523 0.010026171 -0.009704625 16 1 -0.003459689 -0.000911891 0.002702425 17 1 0.000917811 -0.000458045 -0.002139665 18 6 0.014202868 0.003409157 -0.007762099 19 1 -0.003400013 -0.002068382 0.003339495 20 1 -0.000556846 0.000875450 -0.002476719 21 6 0.004306995 -0.019634999 -0.039412533 22 6 -0.009486739 -0.005631330 -0.005132074 23 8 0.009141138 0.013757458 0.002411665 24 8 0.003259443 0.014928674 0.010752198 25 8 0.014873148 0.003619895 0.000895188 ------------------------------------------------------------------- Cartesian Forces: Max 0.382978120 RMS 0.064399003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.338156780 RMS 0.028693696 Search for a saddle point. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08218 -0.04030 -0.00873 -0.00524 -0.00110 Eigenvalues --- 0.00564 0.00690 0.00922 0.01334 0.01557 Eigenvalues --- 0.02073 0.02333 0.02777 0.02935 0.03143 Eigenvalues --- 0.03499 0.03867 0.03967 0.04303 0.04323 Eigenvalues --- 0.04543 0.04694 0.04825 0.04950 0.05211 Eigenvalues --- 0.05388 0.05818 0.06246 0.06409 0.06635 Eigenvalues --- 0.06991 0.07097 0.07672 0.07866 0.08574 Eigenvalues --- 0.09512 0.10161 0.10869 0.12360 0.12921 Eigenvalues --- 0.13519 0.15218 0.16616 0.18089 0.20616 Eigenvalues --- 0.24237 0.24697 0.25355 0.27626 0.27950 Eigenvalues --- 0.28228 0.28265 0.28317 0.28436 0.28630 Eigenvalues --- 0.28860 0.29188 0.29328 0.29420 0.29508 Eigenvalues --- 0.30058 0.30283 0.31027 0.32807 0.33850 Eigenvalues --- 0.43014 0.44797 0.47486 4.53834 Eigenvectors required to have negative eigenvalues: R5 R9 R27 D76 D70 1 0.47263 0.39016 0.33313 0.18955 0.16023 D66 A27 D69 D75 D11 1 -0.14356 -0.14286 -0.14265 0.12818 0.11922 RFO step: Lambda0=1.798086450D-03 Lambda=-8.98670118D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04439546 RMS(Int)= 0.00116887 Iteration 2 RMS(Cart)= 0.00132185 RMS(Int)= 0.00040171 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00040171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88130 0.00511 0.00000 -0.00393 -0.00397 2.87732 R2 3.00807 0.03167 0.00000 0.00752 0.00726 3.01534 R3 2.07376 -0.00287 0.00000 -0.00725 -0.00725 2.06651 R4 2.08327 -0.00175 0.00000 -0.00294 -0.00294 2.08033 R5 4.42534 -0.01772 0.00000 -0.02096 -0.02101 4.40433 R6 2.06089 -0.00238 0.00000 -0.00754 -0.00754 2.05335 R7 2.83344 0.00444 0.00000 -0.01017 -0.00977 2.82367 R8 2.86998 0.01110 0.00000 -0.00284 -0.00295 2.86703 R9 4.12817 -0.03526 0.00000 -0.14979 -0.14998 3.97818 R10 2.06827 -0.00332 0.00000 -0.00884 -0.00884 2.05943 R11 2.85507 -0.00063 0.00000 -0.00221 -0.00216 2.85291 R12 2.07525 -0.00241 0.00000 -0.00539 -0.00539 2.06985 R13 2.08333 -0.00220 0.00000 -0.00534 -0.00534 2.07799 R14 2.05505 -0.00214 0.00000 -0.01073 -0.01073 2.04432 R15 2.21926 0.33816 0.00000 0.07612 0.07645 2.29571 R16 2.80846 -0.01484 0.00000 -0.01780 -0.01786 2.79061 R17 2.07458 -0.00327 0.00000 -0.01065 -0.01065 2.06392 R18 2.82934 -0.00803 0.00000 0.02759 0.02809 2.85742 R19 2.07581 -0.00301 0.00000 -0.00940 -0.00940 2.06641 R20 2.08430 -0.00228 0.00000 -0.00538 -0.00538 2.07893 R21 2.92745 0.01506 0.00000 0.01668 0.01727 2.94472 R22 2.07456 -0.00310 0.00000 -0.00502 -0.00502 2.06954 R23 2.08444 -0.00218 0.00000 -0.00386 -0.00386 2.08058 R24 2.67248 0.04067 0.00000 0.05695 0.05621 2.72869 R25 2.30378 -0.01105 0.00000 0.03285 0.03285 2.33663 R26 2.65163 0.02671 0.00000 -0.08195 -0.08225 2.56938 R27 2.26771 0.00462 0.00000 0.08334 0.08334 2.35106 A1 1.91101 0.00920 0.00000 -0.00543 -0.00527 1.90574 A2 1.94112 -0.00400 0.00000 0.00819 0.00813 1.94925 A3 1.89289 -0.00150 0.00000 0.00381 0.00375 1.89664 A4 1.93374 0.00911 0.00000 -0.00355 -0.00373 1.93001 A5 1.91058 -0.01439 0.00000 -0.00003 0.00007 1.91065 A6 1.87357 0.00083 0.00000 -0.00280 -0.00280 1.87077 A7 1.61399 -0.00097 0.00000 -0.03687 -0.03686 1.57712 A8 1.99886 0.01503 0.00000 0.01912 0.01788 2.01674 A9 1.95521 -0.01623 0.00000 0.00392 0.00300 1.95821 A10 1.81726 -0.01555 0.00000 -0.01771 -0.01700 1.80026 A11 2.09748 0.01500 0.00000 -0.01904 -0.01968 2.07780 A12 1.95751 0.00382 0.00000 0.03731 0.03700 1.99451 A13 1.74325 0.00712 0.00000 0.01658 0.01691 1.76017 A14 2.01873 0.01262 0.00000 0.01114 0.01084 2.02958 A15 1.94056 -0.01616 0.00000 -0.00246 -0.00289 1.93768 A16 1.79013 -0.01764 0.00000 -0.05951 -0.05926 1.73086 A17 2.02815 0.00853 0.00000 0.00236 0.00204 2.03019 A18 1.93459 0.00657 0.00000 0.02665 0.02658 1.96117 A19 1.92364 0.01315 0.00000 0.01864 0.01868 1.94232 A20 1.93528 0.00600 0.00000 -0.01130 -0.01145 1.92383 A21 1.90361 -0.01355 0.00000 0.00258 0.00265 1.90627 A22 1.92243 -0.00174 0.00000 0.00455 0.00457 1.92700 A23 1.90318 -0.00608 0.00000 -0.01048 -0.01054 1.89264 A24 1.87470 0.00149 0.00000 -0.00473 -0.00474 1.86996 A25 1.60950 -0.00374 0.00000 -0.07594 -0.07580 1.53370 A26 1.82763 -0.02750 0.00000 0.02896 0.02822 1.85585 A27 1.15984 0.03443 0.00000 0.02240 0.02254 1.18238 A28 2.08900 0.01747 0.00000 -0.00089 -0.00050 2.08849 A29 2.21757 0.01468 0.00000 -0.02117 -0.02141 2.19616 A30 1.96562 -0.03101 0.00000 0.01673 0.01605 1.98167 A31 1.94631 -0.02706 0.00000 -0.02926 -0.02895 1.91736 A32 1.88756 -0.01672 0.00000 -0.02338 -0.02240 1.86516 A33 1.47462 0.03913 0.00000 0.04473 0.04436 1.51897 A34 1.91593 0.03313 0.00000 0.06914 0.06877 1.98470 A35 1.93909 -0.03571 0.00000 -0.05263 -0.05218 1.88690 A36 2.24078 0.00004 0.00000 -0.02233 -0.02213 2.21865 A37 1.91162 -0.00439 0.00000 0.01572 0.01589 1.92752 A38 1.85160 -0.00376 0.00000 -0.01403 -0.01422 1.83738 A39 1.94952 0.01309 0.00000 -0.00036 -0.00077 1.94875 A40 1.87141 0.00123 0.00000 -0.00491 -0.00482 1.86660 A41 1.93311 0.00348 0.00000 0.01283 0.01269 1.94580 A42 1.94324 -0.01044 0.00000 -0.01018 -0.01012 1.93313 A43 1.92331 0.01748 0.00000 0.01104 0.01122 1.93453 A44 1.90946 -0.00271 0.00000 -0.00011 -0.00040 1.90905 A45 1.88622 -0.00786 0.00000 -0.00380 -0.00364 1.88259 A46 1.91763 0.00112 0.00000 -0.00037 -0.00029 1.91735 A47 1.94829 -0.01051 0.00000 -0.00585 -0.00606 1.94223 A48 1.87790 0.00200 0.00000 -0.00119 -0.00117 1.87673 A49 1.79529 -0.00045 0.00000 -0.00524 -0.00547 1.78982 A50 2.27555 0.01631 0.00000 0.04959 0.04938 2.32493 A51 2.17864 -0.01536 0.00000 -0.04995 -0.04951 2.12913 A52 1.80070 0.00391 0.00000 0.04896 0.04930 1.85001 A53 2.26738 0.01248 0.00000 0.00411 0.00394 2.27132 A54 2.20167 -0.01555 0.00000 -0.04896 -0.04956 2.15211 A55 1.90512 0.06399 0.00000 -0.00288 -0.00332 1.90180 D1 -1.18952 -0.02667 0.00000 0.00538 0.00570 -1.18382 D2 -3.05261 -0.01161 0.00000 0.03966 0.04000 -3.01261 D3 0.97595 -0.01556 0.00000 -0.03388 -0.03388 0.94207 D4 0.95341 -0.01148 0.00000 0.00263 0.00278 0.95619 D5 -0.90968 0.00358 0.00000 0.03691 0.03708 -0.87260 D6 3.11888 -0.00037 0.00000 -0.03663 -0.03680 3.08208 D7 3.00982 -0.01372 0.00000 0.00632 0.00647 3.01629 D8 1.14673 0.00134 0.00000 0.04060 0.04076 1.18749 D9 -1.10790 -0.00261 0.00000 -0.03295 -0.03311 -1.14101 D10 0.03627 -0.00315 0.00000 0.03757 0.03759 0.07387 D11 2.16963 0.00769 0.00000 0.04843 0.04834 2.21797 D12 -2.05260 0.00473 0.00000 0.03750 0.03742 -2.01518 D13 -2.11104 -0.01048 0.00000 0.03333 0.03342 -2.07762 D14 0.02232 0.00035 0.00000 0.04419 0.04417 0.06648 D15 2.08328 -0.00260 0.00000 0.03326 0.03324 2.11652 D16 2.10919 -0.00809 0.00000 0.03894 0.03905 2.14824 D17 -2.04064 0.00275 0.00000 0.04980 0.04980 -1.99084 D18 0.02032 -0.00021 0.00000 0.03887 0.03888 0.05919 D19 -0.75137 -0.02088 0.00000 0.04174 0.04218 -0.70919 D20 1.36940 -0.00939 0.00000 0.02158 0.02178 1.39118 D21 -3.01792 -0.02875 0.00000 0.03213 0.03281 -2.98512 D22 1.27426 -0.00813 0.00000 0.04760 0.04786 1.32212 D23 -2.88815 0.00337 0.00000 0.02744 0.02746 -2.86069 D24 -0.99229 -0.01600 0.00000 0.03799 0.03848 -0.95381 D25 -2.79942 -0.00586 0.00000 0.06861 0.06864 -2.73078 D26 -0.67865 0.00564 0.00000 0.04846 0.04824 -0.63041 D27 1.21721 -0.01372 0.00000 0.05901 0.05927 1.27648 D28 -1.02324 0.01438 0.00000 -0.01396 -0.01361 -1.03685 D29 -3.13340 0.00371 0.00000 -0.02040 -0.02014 3.12965 D30 1.10990 0.00720 0.00000 -0.01679 -0.01650 1.09340 D31 0.84085 0.01025 0.00000 -0.07050 -0.07025 0.77060 D32 -1.26930 -0.00043 0.00000 -0.07694 -0.07678 -1.34608 D33 2.97399 0.00307 0.00000 -0.07333 -0.07314 2.90085 D34 2.98389 0.00438 0.00000 -0.07678 -0.07686 2.90703 D35 0.87374 -0.00630 0.00000 -0.08322 -0.08339 0.79035 D36 -1.16615 -0.00280 0.00000 -0.07960 -0.07975 -1.24590 D37 1.15551 0.02343 0.00000 0.00331 0.00309 1.15860 D38 -0.98541 0.00821 0.00000 0.00196 0.00173 -0.98368 D39 -3.03855 0.01103 0.00000 0.01130 0.01108 -3.02747 D40 3.06126 0.01140 0.00000 -0.05260 -0.05257 3.00869 D41 0.92034 -0.00383 0.00000 -0.05395 -0.05394 0.86640 D42 -1.13280 -0.00101 0.00000 -0.04461 -0.04458 -1.17738 D43 -0.99553 0.01683 0.00000 -0.00788 -0.00781 -1.00335 D44 -3.13645 0.00161 0.00000 -0.00923 -0.00918 3.13756 D45 1.09360 0.00443 0.00000 0.00010 0.00017 1.09377 D46 -0.93649 0.00337 0.00000 0.02379 0.02345 -0.91304 D47 1.17174 0.01681 0.00000 0.07614 0.07597 1.24771 D48 -2.86566 0.02794 0.00000 0.06451 0.06428 -2.80138 D49 -3.01851 -0.00698 0.00000 0.02530 0.02523 -2.99329 D50 -0.91029 0.00646 0.00000 0.07764 0.07775 -0.83254 D51 1.33551 0.01760 0.00000 0.06601 0.06606 1.40156 D52 1.15167 -0.00741 0.00000 0.03297 0.03234 1.18401 D53 -3.02329 0.00603 0.00000 0.08532 0.08487 -2.93842 D54 -0.77750 0.01716 0.00000 0.07369 0.07317 -0.70433 D55 3.11778 -0.00287 0.00000 -0.01498 -0.01493 3.10285 D56 -1.15091 -0.00556 0.00000 -0.02049 -0.02050 -1.17141 D57 0.96953 -0.01314 0.00000 -0.04218 -0.04220 0.92733 D58 1.13995 -0.00604 0.00000 -0.03601 -0.03594 1.10401 D59 -3.12873 -0.00874 0.00000 -0.04151 -0.04151 3.11294 D60 -1.00829 -0.01631 0.00000 -0.06321 -0.06321 -1.07150 D61 -0.89411 0.00632 0.00000 0.02012 0.02033 -0.87378 D62 1.12039 0.00362 0.00000 0.01462 0.01475 1.13515 D63 -3.04235 -0.00395 0.00000 -0.00708 -0.00695 -3.04930 D64 -0.22615 0.00071 0.00000 -0.02056 -0.02065 -0.24681 D65 -2.31770 0.01707 0.00000 -0.01824 -0.01839 -2.33609 D66 1.38614 0.02006 0.00000 -0.00261 -0.00194 1.38420 D67 1.54171 -0.01460 0.00000 -0.09464 -0.09501 1.44671 D68 -0.54984 0.00177 0.00000 -0.09233 -0.09274 -0.64258 D69 -3.12918 0.00476 0.00000 -0.07669 -0.07629 3.07772 D70 -1.45214 -0.02326 0.00000 -0.05726 -0.05782 -1.50996 D71 2.73950 -0.00690 0.00000 -0.05494 -0.05556 2.68394 D72 0.16016 -0.00390 0.00000 -0.03931 -0.03911 0.12105 D73 -1.75570 0.00804 0.00000 -0.00560 -0.00489 -1.76059 D74 1.65807 0.00946 0.00000 0.02746 0.02831 1.68638 D75 -3.04668 -0.00816 0.00000 0.06772 0.06742 -2.97926 D76 0.36709 -0.00675 0.00000 0.10079 0.10062 0.46770 D77 -0.06603 0.00111 0.00000 0.02946 0.02998 -0.03604 D78 -2.93544 0.00252 0.00000 0.06252 0.06318 -2.87226 D79 1.74536 -0.00631 0.00000 0.00881 0.00749 1.75285 D80 -1.22604 -0.00966 0.00000 -0.01282 -0.01390 -1.23994 D81 -0.19125 0.00958 0.00000 0.02571 0.02543 -0.16581 D82 3.12054 0.00623 0.00000 0.00408 0.00405 3.12459 D83 -2.63833 0.00365 0.00000 0.01093 0.00990 -2.62843 D84 0.67345 0.00029 0.00000 -0.01070 -0.01149 0.66197 D85 0.03735 -0.00238 0.00000 0.03876 0.03915 0.07649 D86 2.14260 0.00612 0.00000 0.04542 0.04568 2.18828 D87 -2.05873 0.00266 0.00000 0.03997 0.04020 -2.01852 D88 -2.09864 -0.00840 0.00000 0.00969 0.00986 -2.08877 D89 0.00662 0.00010 0.00000 0.01635 0.01640 0.02302 D90 2.08848 -0.00336 0.00000 0.01090 0.01092 2.09940 D91 2.10388 -0.00542 0.00000 0.01404 0.01423 2.11812 D92 -2.07405 0.00308 0.00000 0.02071 0.02077 -2.05328 D93 0.00781 -0.00038 0.00000 0.01526 0.01529 0.02310 D94 -0.06260 0.00491 0.00000 -0.01311 -0.01309 -0.07569 D95 2.82686 0.00993 0.00000 -0.02381 -0.02229 2.80457 D96 0.14084 0.00353 0.00000 0.00001 -0.00064 0.14020 D97 3.12085 0.01026 0.00000 0.02692 0.02491 -3.13743 Item Value Threshold Converged? Maximum Force 0.338157 0.000450 NO RMS Force 0.028694 0.000300 NO Maximum Displacement 0.238387 0.001800 NO RMS Displacement 0.044356 0.001200 NO Predicted change in Energy=-4.653488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.030761 -1.224648 -0.071764 2 6 0 0.469233 -1.150504 0.178983 3 6 0 -0.535694 1.295615 0.022052 4 6 0 -1.631269 0.253390 -0.101526 5 1 0 -1.259286 -1.751255 -1.002526 6 1 0 -1.497199 -1.793840 0.746988 7 1 0 -2.205784 0.410297 -1.020784 8 1 0 -2.326987 0.378505 0.740794 9 6 0 0.785537 -0.172567 -1.912815 10 1 0 0.051978 -0.865386 -2.302938 11 6 0 0.497500 1.001048 -1.788322 12 1 0 -0.144429 1.382730 -2.585257 13 1 0 -0.838579 2.333121 -0.117638 14 1 0 1.005464 -2.091849 0.095355 15 6 0 0.261822 1.095457 1.288179 16 1 0 1.072731 1.826589 1.348289 17 1 0 -0.435327 1.321590 2.108614 18 6 0 0.798311 -0.362858 1.405369 19 1 0 1.884026 -0.349439 1.548207 20 1 0 0.356579 -0.882930 2.269422 21 6 0 2.062499 -0.538161 -1.267504 22 6 0 1.669052 1.706743 -1.143455 23 8 0 2.524964 0.727175 -0.747820 24 8 0 2.809004 -1.519219 -1.363226 25 8 0 1.818388 2.905563 -0.846169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522614 0.000000 3 C 2.570139 2.649152 0.000000 4 C 1.595647 2.541990 1.517165 0.000000 5 H 1.093552 2.178220 3.294960 2.229074 0.000000 6 H 1.100863 2.145545 3.315834 2.220157 1.766129 7 H 2.225839 3.321334 2.158818 1.095319 2.359767 8 H 2.215976 3.236100 2.136915 1.099627 2.952122 9 C 2.792003 2.330671 2.764945 3.050107 2.739011 10 H 2.505899 2.532849 3.228136 2.988510 2.048231 11 C 3.199355 2.915521 2.105164 2.817078 3.358414 12 H 3.728492 3.799326 2.637942 3.107253 3.683722 13 H 3.563251 3.732828 1.089803 2.225736 4.200256 14 H 2.219501 1.086585 3.722292 3.534299 2.539772 15 C 2.983807 2.513500 1.509693 2.494825 3.957887 16 H 3.968788 3.254930 2.151249 3.447976 4.874998 17 H 3.404691 3.263887 2.089136 2.730577 4.449773 18 C 2.504018 1.494222 2.538438 2.924611 3.458223 19 H 3.447649 2.125587 3.300060 3.929672 4.283893 20 H 2.742743 2.110503 3.254670 3.296082 3.751087 21 C 3.386638 2.237362 3.431661 3.953477 3.546276 22 C 4.126811 3.369314 2.527517 3.753661 4.533517 23 O 4.112158 2.934395 3.206783 4.232782 4.530788 24 O 4.061828 2.826462 4.585771 4.944700 4.090835 25 O 5.077006 4.395775 2.981181 4.414595 5.584127 6 7 8 9 10 6 H 0.000000 7 H 2.912959 0.000000 8 H 2.325440 1.766029 0.000000 9 C 3.861859 3.175444 4.127120 0.000000 10 H 3.544576 2.892884 4.058453 1.081805 0.000000 11 C 4.268257 2.871558 3.842097 1.214839 1.986680 12 H 4.798379 2.764487 4.103004 1.932864 2.274271 13 H 4.267688 2.526296 2.602458 3.484089 3.974805 14 H 2.603221 4.221211 4.198151 2.786532 2.857474 15 C 3.425650 3.448164 2.741456 3.482603 4.096958 16 H 4.480358 4.285680 3.744874 3.835871 4.649745 17 H 3.561952 3.709192 2.517681 4.460370 4.947941 18 C 2.783979 3.938093 3.280056 3.323660 3.815899 19 H 3.763101 4.889116 4.349074 3.635469 4.295802 20 H 2.565942 4.366188 3.336083 4.263769 4.582528 21 C 4.278593 4.379348 4.913362 1.476726 2.285037 22 C 5.084585 4.087808 4.613343 2.214570 3.251950 23 O 4.976722 4.749200 5.087137 2.278674 3.327206 24 O 4.803312 5.384088 5.865719 2.491976 2.985255 25 O 5.967884 4.738227 5.107700 3.417513 4.411625 11 12 13 14 15 11 C 0.000000 12 H 1.092181 0.000000 13 H 2.520061 2.733903 0.000000 14 H 3.656813 4.536589 4.798565 0.000000 15 C 3.086959 3.905262 2.172329 3.483498 0.000000 16 H 3.294046 4.141410 2.461428 4.114429 1.093499 17 H 4.019829 4.703274 2.478307 4.216712 1.100121 18 C 3.485740 4.456560 3.502465 2.179095 1.558281 19 H 3.857291 4.919407 4.169382 2.432826 2.187895 20 H 4.475993 5.380718 4.179646 2.570818 2.210392 21 C 2.256023 3.208867 4.240602 2.321348 3.527416 22 C 1.512082 2.339335 2.780802 4.050223 2.875207 23 O 2.295269 3.306295 3.780160 3.311604 3.066388 24 O 3.446085 4.317110 5.449484 2.389167 4.511610 25 O 2.501914 3.032506 2.813879 5.149897 3.202314 16 17 18 19 20 16 H 0.000000 17 H 1.762770 0.000000 18 C 2.207316 2.203131 0.000000 19 H 2.330936 2.913038 1.095153 0.000000 20 H 2.950059 2.347953 1.100995 1.771399 0.000000 21 C 3.662521 4.593037 2.961951 2.827667 3.941938 22 C 2.564908 3.892648 3.396755 3.393987 4.480705 23 O 2.776934 4.156425 2.967444 2.615653 4.049454 24 O 4.643424 5.536204 3.611810 3.271149 4.428926 25 O 2.556528 4.039671 4.097872 4.041334 5.118248 21 22 23 24 25 21 C 0.000000 22 C 2.282495 0.000000 23 O 1.443960 1.359657 0.000000 24 O 1.236490 3.428502 2.346421 0.000000 25 O 3.477980 1.244125 2.292225 4.563701 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079127 -1.022277 -0.530194 2 6 0 -0.901424 -1.255595 0.406254 3 6 0 -1.057859 1.315030 -0.214566 4 6 0 -2.197969 0.537497 -0.844947 5 1 0 -1.978428 -1.594788 -1.456448 6 1 0 -2.998589 -1.367372 -0.032802 7 1 0 -2.221903 0.704699 -1.927164 8 1 0 -3.145712 0.917903 -0.437205 9 6 0 0.582237 -0.638383 -1.281890 10 1 0 -0.038048 -1.191971 -1.974053 11 6 0 0.579934 0.576093 -1.311524 12 1 0 0.499719 0.990759 -2.318736 13 1 0 -0.985671 2.368726 -0.483239 14 1 0 -0.647756 -2.296054 0.590009 15 6 0 -1.015536 1.098772 1.278958 16 1 0 -0.167490 1.631465 1.718045 17 1 0 -1.928589 1.574469 1.666660 18 6 0 -0.986383 -0.416841 1.639937 19 1 0 -0.126396 -0.629388 2.283836 20 1 0 -1.893203 -0.714402 2.188866 21 6 0 1.276059 -1.198345 -0.104701 22 6 0 1.458116 1.075411 -0.186414 23 8 0 1.752519 -0.014598 0.571132 24 8 0 1.703815 -2.325769 0.168880 25 8 0 1.754139 2.237590 0.144582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1248806 0.9431309 0.7273573 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 862.7709591821 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 9.12D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.007014 -0.009076 0.020256 Ang= 2.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.762200307 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0085 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 0.003270640 0.012876661 0.001787712 2 6 -0.020594175 -0.021758646 -0.003190086 3 6 -0.016592427 0.001541613 -0.017479840 4 6 0.002044617 -0.005300405 -0.005581279 5 1 -0.001000870 -0.002152130 0.002351281 6 1 -0.000227470 0.000907262 -0.000242928 7 1 -0.001593441 0.000048113 0.001512498 8 1 0.000409447 -0.000165726 -0.000523089 9 6 0.057919396 -0.297987204 0.021790305 10 1 0.015742610 -0.011121499 -0.011825580 11 6 -0.065718045 0.285237334 0.059118475 12 1 -0.001023516 0.019171860 0.012512146 13 1 0.001343250 -0.001302088 -0.006126053 14 1 0.000169148 0.000741566 -0.005944342 15 6 0.006445041 0.004525841 -0.008261110 16 1 -0.000733394 0.000105139 0.001422364 17 1 0.000460711 -0.000636005 -0.000410806 18 6 0.013956733 0.005198092 -0.006128961 19 1 -0.001584106 -0.001139259 0.003183321 20 1 -0.000715839 0.000689242 -0.000863659 21 6 0.027608030 -0.029017913 -0.036849441 22 6 -0.000276278 0.062582864 0.003310431 23 8 0.005787151 -0.005692210 -0.000281789 24 8 -0.021987171 0.033411086 0.011924483 25 8 -0.003110041 -0.050763590 -0.015204054 ------------------------------------------------------------------- Cartesian Forces: Max 0.297987204 RMS 0.051197541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.257532477 RMS 0.022491211 Search for a saddle point. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08814 -0.02500 -0.00927 -0.00480 -0.00118 Eigenvalues --- 0.00515 0.00725 0.00872 0.01347 0.01585 Eigenvalues --- 0.02059 0.02377 0.02720 0.02944 0.03148 Eigenvalues --- 0.03497 0.03883 0.03974 0.04299 0.04317 Eigenvalues --- 0.04543 0.04704 0.04857 0.05189 0.05333 Eigenvalues --- 0.05716 0.06200 0.06388 0.06411 0.06926 Eigenvalues --- 0.06987 0.07154 0.07650 0.07849 0.08554 Eigenvalues --- 0.09537 0.10283 0.11334 0.12570 0.13357 Eigenvalues --- 0.13725 0.15847 0.16878 0.18042 0.21351 Eigenvalues --- 0.24230 0.24699 0.25400 0.27630 0.27968 Eigenvalues --- 0.28236 0.28265 0.28315 0.28427 0.28749 Eigenvalues --- 0.29169 0.29266 0.29346 0.29504 0.29510 Eigenvalues --- 0.30046 0.30269 0.30855 0.33504 0.34066 Eigenvalues --- 0.43176 0.46280 0.47473 4.54328 Eigenvectors required to have negative eigenvalues: R9 R5 R27 D70 A33 1 0.52019 0.46128 0.31114 0.20725 -0.15160 D66 A27 D71 D27 D31 1 -0.14493 -0.14310 0.14085 -0.09889 0.09766 RFO step: Lambda0=2.140195436D-02 Lambda=-6.70793422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.04205167 RMS(Int)= 0.00196180 Iteration 2 RMS(Cart)= 0.00275114 RMS(Int)= 0.00052019 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00052018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87732 0.00476 0.00000 -0.00753 -0.00766 2.86966 R2 3.01534 0.02288 0.00000 -0.01009 -0.01091 3.00443 R3 2.06651 -0.00075 0.00000 -0.00200 -0.00200 2.06452 R4 2.08033 -0.00055 0.00000 0.00084 0.00084 2.08117 R5 4.40433 -0.01844 0.00000 0.22222 0.22314 4.62747 R6 2.05335 -0.00010 0.00000 0.00021 0.00021 2.05356 R7 2.82367 0.00521 0.00000 -0.00979 -0.00950 2.81417 R8 2.86703 0.01144 0.00000 -0.01194 -0.01239 2.85463 R9 3.97818 -0.03421 0.00000 0.05558 0.05518 4.03336 R10 2.05943 -0.00083 0.00000 0.00029 0.00029 2.05972 R11 2.85291 -0.00015 0.00000 -0.00074 -0.00106 2.85184 R12 2.06985 -0.00043 0.00000 -0.00062 -0.00062 2.06924 R13 2.07799 -0.00068 0.00000 0.00011 0.00011 2.07810 R14 2.04432 0.00071 0.00000 -0.00241 -0.00241 2.04191 R15 2.29571 0.25753 0.00000 0.06354 0.06480 2.36051 R16 2.79061 -0.01651 0.00000 -0.01597 -0.01566 2.77495 R17 2.06392 -0.00183 0.00000 -0.00171 -0.00171 2.06221 R18 2.85742 -0.01245 0.00000 -0.00633 -0.00626 2.85116 R19 2.06641 -0.00040 0.00000 -0.00401 -0.00401 2.06241 R20 2.07893 -0.00073 0.00000 -0.00035 -0.00035 2.07857 R21 2.94472 0.00891 0.00000 0.01048 0.01039 2.95511 R22 2.06954 -0.00117 0.00000 -0.00426 -0.00426 2.06528 R23 2.08058 -0.00072 0.00000 0.00115 0.00115 2.08173 R24 2.72869 0.02590 0.00000 0.00362 0.00330 2.73199 R25 2.33663 -0.04071 0.00000 -0.06914 -0.06914 2.26748 R26 2.56938 0.03050 0.00000 0.04765 0.04716 2.61654 R27 2.35106 -0.05292 0.00000 -0.01466 -0.01466 2.33640 A1 1.90574 0.00736 0.00000 0.00010 -0.00030 1.90544 A2 1.94925 -0.00333 0.00000 -0.00076 -0.00081 1.94845 A3 1.89664 -0.00078 0.00000 0.00091 0.00120 1.89784 A4 1.93001 0.00674 0.00000 0.00103 0.00087 1.93088 A5 1.91065 -0.01105 0.00000 0.00223 0.00264 1.91329 A6 1.87077 0.00047 0.00000 -0.00348 -0.00355 1.86722 A7 1.57712 0.00109 0.00000 0.02089 0.02061 1.59773 A8 2.01674 0.01186 0.00000 -0.00072 -0.00121 2.01553 A9 1.95821 -0.01268 0.00000 0.00724 0.00799 1.96620 A10 1.80026 -0.01121 0.00000 -0.03510 -0.03442 1.76584 A11 2.07780 0.00943 0.00000 -0.02872 -0.02920 2.04861 A12 1.99451 0.00260 0.00000 0.02795 0.02694 2.02145 A13 1.76017 0.00902 0.00000 0.06977 0.07005 1.83022 A14 2.02958 0.00903 0.00000 -0.00213 -0.00232 2.02725 A15 1.93768 -0.01299 0.00000 -0.00195 -0.00035 1.93733 A16 1.73086 -0.01271 0.00000 -0.02486 -0.02447 1.70640 A17 2.03019 0.00369 0.00000 -0.04591 -0.04789 1.98231 A18 1.96117 0.00525 0.00000 0.00529 0.00424 1.96541 A19 1.94232 0.00957 0.00000 0.01221 0.01123 1.95356 A20 1.92383 0.00495 0.00000 -0.00368 -0.00396 1.91987 A21 1.90627 -0.01073 0.00000 0.00257 0.00336 1.90962 A22 1.92700 -0.00132 0.00000 0.00872 0.00917 1.93617 A23 1.89264 -0.00410 0.00000 -0.01462 -0.01452 1.87813 A24 1.86996 0.00098 0.00000 -0.00616 -0.00628 1.86368 A25 1.53370 -0.00076 0.00000 -0.01099 -0.01137 1.52233 A26 1.85585 -0.02418 0.00000 -0.05443 -0.05458 1.80127 A27 1.18238 0.02864 0.00000 -0.02451 -0.02466 1.15772 A28 2.08849 0.01295 0.00000 -0.00190 -0.00362 2.08487 A29 2.19616 0.01282 0.00000 -0.00040 -0.00202 2.19415 A30 1.98167 -0.02458 0.00000 -0.01551 -0.01694 1.96473 A31 1.91736 -0.01765 0.00000 0.01001 0.00902 1.92638 A32 1.86516 -0.01261 0.00000 -0.02445 -0.02383 1.84133 A33 1.51897 0.02999 0.00000 0.02447 0.02421 1.54319 A34 1.98470 0.02157 0.00000 0.01725 0.01739 2.00210 A35 1.88690 -0.02242 0.00000 0.01161 0.01178 1.89868 A36 2.21865 -0.00162 0.00000 -0.03563 -0.03586 2.18278 A37 1.92752 -0.00409 0.00000 0.01215 0.01247 1.93999 A38 1.83738 -0.00242 0.00000 -0.01129 -0.01112 1.82626 A39 1.94875 0.01092 0.00000 0.00210 0.00097 1.94972 A40 1.86660 0.00141 0.00000 -0.00310 -0.00316 1.86344 A41 1.94580 0.00221 0.00000 0.01157 0.01129 1.95709 A42 1.93313 -0.00883 0.00000 -0.01307 -0.01236 1.92076 A43 1.93453 0.01304 0.00000 0.00176 0.00118 1.93571 A44 1.90905 -0.00168 0.00000 0.00751 0.00754 1.91659 A45 1.88259 -0.00551 0.00000 -0.00208 -0.00191 1.88067 A46 1.91735 0.00109 0.00000 0.01070 0.01050 1.92785 A47 1.94223 -0.00872 0.00000 -0.01575 -0.01530 1.92693 A48 1.87673 0.00138 0.00000 -0.00218 -0.00221 1.87452 A49 1.78982 -0.00022 0.00000 0.01174 0.01230 1.80212 A50 2.32493 0.00863 0.00000 0.01782 0.01723 2.34216 A51 2.12913 -0.00749 0.00000 -0.03702 -0.03717 2.09196 A52 1.85001 -0.00244 0.00000 -0.01897 -0.01893 1.83107 A53 2.27132 0.00321 0.00000 -0.02260 -0.02263 2.24868 A54 2.15211 -0.00051 0.00000 0.03947 0.03931 2.19142 A55 1.90180 0.04995 0.00000 0.00819 0.00802 1.90981 D1 -1.18382 -0.01891 0.00000 -0.00617 -0.00533 -1.18915 D2 -3.01261 -0.00851 0.00000 0.02275 0.02304 -2.98957 D3 0.94207 -0.01121 0.00000 -0.02608 -0.02558 0.91649 D4 0.95619 -0.00750 0.00000 -0.00531 -0.00498 0.95121 D5 -0.87260 0.00291 0.00000 0.02361 0.02339 -0.84921 D6 3.08208 0.00021 0.00000 -0.02522 -0.02523 3.05685 D7 3.01629 -0.00939 0.00000 -0.00946 -0.00906 3.00722 D8 1.18749 0.00101 0.00000 0.01945 0.01931 1.20681 D9 -1.14101 -0.00168 0.00000 -0.02937 -0.02931 -1.17032 D10 0.07387 -0.00297 0.00000 0.03029 0.02995 0.10382 D11 2.21797 0.00542 0.00000 0.04726 0.04674 2.26471 D12 -2.01518 0.00310 0.00000 0.03915 0.03880 -1.97638 D13 -2.07762 -0.00824 0.00000 0.03050 0.03060 -2.04702 D14 0.06648 0.00016 0.00000 0.04747 0.04738 0.11387 D15 2.11652 -0.00216 0.00000 0.03937 0.03944 2.15596 D16 2.14824 -0.00608 0.00000 0.03278 0.03281 2.18105 D17 -1.99084 0.00231 0.00000 0.04975 0.04959 -1.94125 D18 0.05919 -0.00001 0.00000 0.04165 0.04165 0.10084 D19 -0.70919 -0.01845 0.00000 0.03583 0.03605 -0.67314 D20 1.39118 -0.00819 0.00000 0.02335 0.02350 1.41468 D21 -2.98512 -0.02227 0.00000 0.02030 0.02119 -2.96393 D22 1.32212 -0.00727 0.00000 0.03628 0.03561 1.35773 D23 -2.86069 0.00299 0.00000 0.02380 0.02306 -2.83763 D24 -0.95381 -0.01109 0.00000 0.02075 0.02075 -0.93306 D25 -2.73078 -0.00681 0.00000 0.02227 0.02246 -2.70832 D26 -0.63041 0.00345 0.00000 0.00979 0.00991 -0.62049 D27 1.27648 -0.01063 0.00000 0.00675 0.00760 1.28408 D28 -1.03685 0.01121 0.00000 -0.00087 -0.00098 -1.03783 D29 3.12965 0.00258 0.00000 -0.02032 -0.01999 3.10966 D30 1.09340 0.00491 0.00000 -0.02061 -0.02035 1.07306 D31 0.77060 0.00933 0.00000 0.01462 0.01401 0.78461 D32 -1.34608 0.00070 0.00000 -0.00482 -0.00500 -1.35108 D33 2.90085 0.00303 0.00000 -0.00511 -0.00535 2.89550 D34 2.90703 0.00392 0.00000 -0.03526 -0.03607 2.87096 D35 0.79035 -0.00471 0.00000 -0.05470 -0.05508 0.73527 D36 -1.24590 -0.00238 0.00000 -0.05499 -0.05543 -1.30133 D37 1.15860 0.01666 0.00000 -0.01967 -0.02088 1.13772 D38 -0.98368 0.00463 0.00000 -0.02955 -0.03032 -1.01400 D39 -3.02747 0.00661 0.00000 -0.01844 -0.01932 -3.04679 D40 3.00869 0.01005 0.00000 -0.00971 -0.00997 2.99871 D41 0.86640 -0.00198 0.00000 -0.01959 -0.01941 0.84700 D42 -1.17738 0.00000 0.00000 -0.00848 -0.00841 -1.18579 D43 -1.00335 0.01334 0.00000 -0.00592 -0.00632 -1.00967 D44 3.13756 0.00130 0.00000 -0.01580 -0.01575 3.12180 D45 1.09377 0.00328 0.00000 -0.00469 -0.00476 1.08901 D46 -0.91304 0.00518 0.00000 0.07901 0.07932 -0.83372 D47 1.24771 0.01284 0.00000 0.09061 0.09074 1.33845 D48 -2.80138 0.01930 0.00000 0.05712 0.05695 -2.74443 D49 -2.99329 -0.00308 0.00000 0.06859 0.06924 -2.92404 D50 -0.83254 0.00458 0.00000 0.08019 0.08067 -0.75187 D51 1.40156 0.01104 0.00000 0.04671 0.04687 1.44844 D52 1.18401 -0.00271 0.00000 0.10092 0.10037 1.28438 D53 -2.93842 0.00495 0.00000 0.11252 0.11179 -2.82663 D54 -0.70433 0.01141 0.00000 0.07903 0.07800 -0.62633 D55 3.10285 -0.00142 0.00000 -0.00145 -0.00157 3.10128 D56 -1.17141 -0.00303 0.00000 -0.00538 -0.00543 -1.17684 D57 0.92733 -0.00921 0.00000 -0.02700 -0.02654 0.90080 D58 1.10401 -0.00611 0.00000 -0.06031 -0.05981 1.04420 D59 3.11294 -0.00772 0.00000 -0.06424 -0.06366 3.04927 D60 -1.07150 -0.01389 0.00000 -0.08586 -0.08477 -1.15628 D61 -0.87378 0.00417 0.00000 -0.00149 -0.00136 -0.87514 D62 1.13515 0.00256 0.00000 -0.00542 -0.00522 1.12993 D63 -3.04930 -0.00361 0.00000 -0.02704 -0.02633 -3.07562 D64 -0.24681 -0.00121 0.00000 -0.04544 -0.04482 -0.29163 D65 -2.33609 0.01311 0.00000 -0.03278 -0.03238 -2.36848 D66 1.38420 0.01764 0.00000 -0.01013 -0.00967 1.37453 D67 1.44671 -0.01214 0.00000 -0.09261 -0.09212 1.35459 D68 -0.64258 0.00218 0.00000 -0.07995 -0.07967 -0.72225 D69 3.07772 0.00671 0.00000 -0.05730 -0.05696 3.02075 D70 -1.50996 -0.01986 0.00000 0.00405 0.00404 -1.50593 D71 2.68394 -0.00554 0.00000 0.01672 0.01648 2.70042 D72 0.12105 -0.00101 0.00000 0.03936 0.03919 0.16024 D73 -1.76059 0.00843 0.00000 0.02715 0.02725 -1.73334 D74 1.68638 0.00686 0.00000 0.06266 0.06272 1.74910 D75 -2.97926 -0.00784 0.00000 0.06501 0.06522 -2.91404 D76 0.46770 -0.00941 0.00000 0.10052 0.10070 0.56840 D77 -0.03604 0.00008 0.00000 -0.03902 -0.03846 -0.07451 D78 -2.87226 -0.00148 0.00000 -0.00351 -0.00299 -2.87525 D79 1.75285 -0.00470 0.00000 -0.00112 -0.00163 1.75122 D80 -1.23994 -0.00650 0.00000 0.01103 0.01051 -1.22942 D81 -0.16581 0.00545 0.00000 -0.02046 -0.02040 -0.18621 D82 3.12459 0.00365 0.00000 -0.00831 -0.00825 3.11633 D83 -2.62843 0.00241 0.00000 -0.02036 -0.02044 -2.64887 D84 0.66197 0.00061 0.00000 -0.00822 -0.00829 0.65367 D85 0.07649 -0.00229 0.00000 0.02221 0.02230 0.09880 D86 2.18828 0.00480 0.00000 0.03984 0.03964 2.22793 D87 -2.01852 0.00173 0.00000 0.03413 0.03397 -1.98455 D88 -2.08877 -0.00671 0.00000 -0.00387 -0.00350 -2.09227 D89 0.02302 0.00038 0.00000 0.01376 0.01384 0.03686 D90 2.09940 -0.00269 0.00000 0.00805 0.00817 2.10756 D91 2.11812 -0.00409 0.00000 0.00112 0.00136 2.11948 D92 -2.05328 0.00300 0.00000 0.01875 0.01870 -2.03457 D93 0.02310 -0.00007 0.00000 0.01304 0.01303 0.03613 D94 -0.07569 0.00242 0.00000 0.02356 0.02380 -0.05189 D95 2.80457 0.00717 0.00000 0.00409 0.00513 2.80970 D96 0.14020 0.00275 0.00000 -0.00436 -0.00414 0.13606 D97 -3.13743 0.00481 0.00000 -0.02161 -0.02215 3.12360 Item Value Threshold Converged? Maximum Force 0.257532 0.000450 NO RMS Force 0.022491 0.000300 NO Maximum Displacement 0.216452 0.001800 NO RMS Displacement 0.043195 0.001200 NO Predicted change in Energy=-2.323976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045189 -1.250094 -0.037196 2 6 0 0.450985 -1.169227 0.209680 3 6 0 -0.570188 1.275057 0.002766 4 6 0 -1.649003 0.220262 -0.071375 5 1 0 -1.272345 -1.781169 -0.964506 6 1 0 -1.508644 -1.821286 0.782453 7 1 0 -2.263910 0.351870 -0.967799 8 1 0 -2.313504 0.362699 0.793180 9 6 0 0.826088 -0.158590 -1.989025 10 1 0 0.067194 -0.827992 -2.367880 11 6 0 0.546127 1.044262 -1.801694 12 1 0 -0.066036 1.497272 -2.583307 13 1 0 -0.892942 2.304223 -0.154251 14 1 0 0.993128 -2.105352 0.106443 15 6 0 0.260910 1.111799 1.251804 16 1 0 1.066413 1.847308 1.287811 17 1 0 -0.426082 1.352966 2.076265 18 6 0 0.791479 -0.351063 1.406500 19 1 0 1.873639 -0.350748 1.559341 20 1 0 0.334840 -0.834375 2.284803 21 6 0 2.062372 -0.562347 -1.307192 22 6 0 1.712027 1.713527 -1.116753 23 8 0 2.547297 0.675660 -0.739519 24 8 0 2.797350 -1.506497 -1.397456 25 8 0 1.839768 2.897005 -0.782585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518560 0.000000 3 C 2.569750 2.657091 0.000000 4 C 1.589876 2.533697 1.510606 0.000000 5 H 1.092495 2.173259 3.281640 2.223799 0.000000 6 H 1.101306 2.143221 3.328055 2.217349 1.763325 7 H 2.217564 3.327288 2.159390 1.094992 2.352248 8 H 2.213425 3.213980 2.120449 1.099684 2.961359 9 C 2.915938 2.448753 2.823502 3.153884 2.843558 10 H 2.616802 2.628222 3.232496 3.052556 2.161566 11 C 3.303000 2.992358 2.134362 2.914030 3.462771 12 H 3.871620 3.895934 2.644111 3.232080 3.850178 13 H 3.559501 3.742117 1.089957 2.218420 4.182211 14 H 2.215138 1.086696 3.725839 3.524337 2.526735 15 C 2.990979 2.515001 1.509130 2.488656 3.953754 16 H 3.975979 3.261993 2.158072 3.445018 4.869145 17 H 3.409683 3.258043 2.079960 2.718622 4.448062 18 C 2.503172 1.489197 2.543398 2.909721 3.453440 19 H 3.446348 2.124956 3.322418 3.923556 4.279384 20 H 2.732944 2.105173 3.236738 3.255682 3.746662 21 C 3.426780 2.294727 3.467335 3.989238 3.566973 22 C 4.189360 3.414663 2.579551 3.823503 4.598104 23 O 4.136151 2.949426 3.260212 4.273492 4.547120 24 O 4.084257 2.863925 4.586717 4.950781 4.101866 25 O 5.106566 4.409938 3.009216 4.454469 5.621713 6 7 8 9 10 6 H 0.000000 7 H 2.890746 0.000000 8 H 2.327596 1.761710 0.000000 9 C 3.987056 3.294171 4.227227 0.000000 10 H 3.659849 2.964177 4.132525 1.080532 0.000000 11 C 4.371643 3.011826 3.921146 1.249130 2.013772 12 H 4.941891 2.958456 4.211773 1.972546 2.339019 13 H 4.275081 2.520534 2.585563 3.519504 3.953831 14 H 2.607018 4.219032 4.182905 2.865095 2.934498 15 C 3.457542 3.446570 2.720128 3.526512 4.111256 16 H 4.510530 4.291289 3.724589 3.849550 4.638937 17 H 3.594685 3.694066 2.487830 4.514345 4.974969 18 C 2.800277 3.932787 3.244463 3.401152 3.872724 19 H 3.769068 4.898920 4.316037 3.704752 4.349031 20 H 2.574777 4.328983 3.266749 4.354724 4.660379 21 C 4.324777 4.434828 4.941211 1.468439 2.275162 22 C 5.145348 4.205279 4.655908 2.247347 3.275685 23 O 5.000180 4.827491 5.106320 2.284688 3.326175 24 O 4.836598 5.408741 5.866311 2.460219 2.975877 25 O 5.993619 4.832410 5.114236 3.437980 4.419364 11 12 13 14 15 11 C 0.000000 12 H 1.091275 0.000000 13 H 2.524379 2.689844 0.000000 14 H 3.709564 4.619035 4.803079 0.000000 15 C 3.067533 3.868277 2.174912 3.492571 0.000000 16 H 3.234288 4.048521 2.475356 4.126078 1.091378 17 H 4.009869 4.675689 2.469422 4.225437 1.099934 18 C 3.507084 4.479982 3.510521 2.192793 1.563777 19 H 3.873615 4.933463 4.199909 2.442304 2.198753 20 H 4.502597 5.412558 4.160196 2.606526 2.204574 21 C 2.263785 3.224999 4.275555 2.350003 3.549153 22 C 1.508768 2.314963 2.839224 4.073925 2.842161 23 O 2.295379 3.302138 3.850974 3.296229 3.063193 24 O 3.426045 4.315999 5.448431 2.423955 4.506393 25 O 2.478860 2.972195 2.865990 5.150801 3.133448 16 17 18 19 20 16 H 0.000000 17 H 1.758856 0.000000 18 C 2.218673 2.198808 0.000000 19 H 2.357285 2.908362 1.092900 0.000000 20 H 2.953069 2.325286 1.101602 1.768642 0.000000 21 C 3.678642 4.616125 3.003987 2.880522 3.995097 22 C 2.493319 3.859647 3.387735 3.383613 4.467554 23 O 2.770531 4.150707 2.956765 2.606164 4.040013 24 O 4.631934 5.534779 3.636031 3.306304 4.480484 25 O 2.446728 3.961206 4.054744 4.004206 5.059336 21 22 23 24 25 21 C 0.000000 22 C 2.310543 0.000000 23 O 1.445706 1.384612 0.000000 24 O 1.199900 3.409586 2.292862 0.000000 25 O 3.505978 1.236368 2.331701 4.548172 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.112732 -1.048380 -0.493366 2 6 0 -0.937979 -1.251953 0.447132 3 6 0 -1.087474 1.298552 -0.282734 4 6 0 -2.235759 0.496451 -0.848425 5 1 0 -2.009050 -1.645248 -1.402511 6 1 0 -3.031900 -1.386456 0.010330 7 1 0 -2.307109 0.626869 -1.933279 8 1 0 -3.165188 0.897385 -0.418635 9 6 0 0.658985 -0.665650 -1.314215 10 1 0 0.021548 -1.205984 -1.999242 11 6 0 0.639750 0.583331 -1.312616 12 1 0 0.598928 1.040234 -2.302795 13 1 0 -1.026988 2.339840 -0.599069 14 1 0 -0.667765 -2.286597 0.640531 15 6 0 -1.004738 1.141726 1.215943 16 1 0 -0.151581 1.687536 1.622540 17 1 0 -1.909541 1.637213 1.597624 18 6 0 -0.997967 -0.363273 1.640596 19 1 0 -0.151094 -0.570415 2.299632 20 1 0 -1.916320 -0.609500 2.196948 21 6 0 1.288064 -1.221198 -0.109251 22 6 0 1.480049 1.080741 -0.162459 23 8 0 1.749667 -0.046260 0.595384 24 8 0 1.713766 -2.302589 0.189296 25 8 0 1.733426 2.245479 0.165857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1238313 0.9282766 0.7177306 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 859.2539157302 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.08D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.007748 0.003550 -0.000714 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.778474905 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0086 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 0.005787083 0.012519789 -0.000290431 2 6 -0.018550044 -0.022275743 -0.004747250 3 6 -0.006456649 0.006469053 -0.016708055 4 6 0.000056762 -0.005193938 -0.008501793 5 1 -0.000486811 -0.002134153 0.000918768 6 1 -0.000140575 0.001077346 -0.000048421 7 1 -0.001207975 0.000662339 0.000866109 8 1 0.000337230 -0.000492525 -0.000303960 9 6 0.028875845 -0.223686956 0.022657691 10 1 0.013130400 -0.011171402 -0.013074507 11 6 -0.052337094 0.215889819 0.056451603 12 1 -0.001776981 0.014985668 0.011715555 13 1 0.001383994 -0.001332390 -0.005249751 14 1 0.001448512 0.001534310 -0.004788145 15 6 0.002122196 0.002434632 -0.006053675 16 1 0.000118526 0.000144627 0.000920495 17 1 0.000954595 -0.000628791 0.000571901 18 6 0.011867716 0.004911388 -0.004762037 19 1 -0.000377942 -0.000078190 0.002610954 20 1 -0.000397047 0.000232459 -0.000688610 21 6 0.006390344 0.012535789 -0.030119131 22 6 -0.001791543 0.035160059 0.004729677 23 8 -0.000663613 0.017633129 0.000203313 24 8 0.007259585 -0.014681492 0.006760328 25 8 0.004453486 -0.044514829 -0.013070629 ------------------------------------------------------------------- Cartesian Forces: Max 0.223686956 RMS 0.038599422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.195499853 RMS 0.017219182 Search for a saddle point. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07678 -0.01835 -0.00556 -0.00498 0.00370 Eigenvalues --- 0.00590 0.00810 0.01272 0.01509 0.01579 Eigenvalues --- 0.02116 0.02396 0.02754 0.02987 0.03192 Eigenvalues --- 0.03536 0.03891 0.03991 0.04302 0.04314 Eigenvalues --- 0.04556 0.04715 0.04878 0.05188 0.05379 Eigenvalues --- 0.05705 0.06200 0.06398 0.06430 0.06925 Eigenvalues --- 0.07067 0.07120 0.07648 0.07862 0.08524 Eigenvalues --- 0.09532 0.10251 0.11276 0.12537 0.13431 Eigenvalues --- 0.14251 0.15791 0.16837 0.18227 0.21367 Eigenvalues --- 0.24224 0.24684 0.25403 0.27652 0.27983 Eigenvalues --- 0.28233 0.28272 0.28317 0.28423 0.28760 Eigenvalues --- 0.29171 0.29262 0.29345 0.29504 0.29526 Eigenvalues --- 0.30066 0.30280 0.30773 0.33557 0.34089 Eigenvalues --- 0.43135 0.46526 0.50621 4.56657 Eigenvectors required to have negative eigenvalues: R9 R5 R27 D70 A33 1 0.53274 0.35770 0.31068 0.22175 -0.18651 D67 D66 D71 A27 D27 1 0.16283 -0.15474 0.13849 -0.13414 -0.11455 RFO step: Lambda0=2.664738896D-02 Lambda=-4.34468497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04403934 RMS(Int)= 0.00190114 Iteration 2 RMS(Cart)= 0.00228846 RMS(Int)= 0.00118936 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00118936 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86966 0.00117 0.00000 -0.01883 -0.01940 2.85027 R2 3.00443 0.01719 0.00000 -0.00256 -0.00294 3.00149 R3 2.06452 0.00035 0.00000 -0.00115 -0.00115 2.06337 R4 2.08117 -0.00053 0.00000 0.00023 0.00023 2.08140 R5 4.62747 -0.01838 0.00000 0.07808 0.07757 4.70504 R6 2.05356 -0.00014 0.00000 -0.00178 -0.00178 2.05178 R7 2.81417 0.00590 0.00000 -0.01773 -0.01801 2.79617 R8 2.85463 0.00976 0.00000 -0.01200 -0.01168 2.84295 R9 4.03336 -0.03352 0.00000 0.13344 0.13499 4.16835 R10 2.05972 -0.00091 0.00000 0.00009 0.00009 2.05981 R11 2.85184 0.00043 0.00000 0.01013 0.00958 2.86142 R12 2.06924 0.00005 0.00000 0.00087 0.00087 2.07011 R13 2.07810 -0.00050 0.00000 0.00021 0.00021 2.07831 R14 2.04191 0.00229 0.00000 0.00330 0.00330 2.04521 R15 2.36051 0.19550 0.00000 0.03604 0.03833 2.39885 R16 2.77495 -0.00703 0.00000 -0.02710 -0.02731 2.74764 R17 2.06221 -0.00117 0.00000 -0.01265 -0.01265 2.04956 R18 2.85116 -0.01100 0.00000 0.00317 0.00407 2.85523 R19 2.06241 0.00022 0.00000 -0.00114 -0.00114 2.06127 R20 2.07857 -0.00031 0.00000 -0.00074 -0.00074 2.07783 R21 2.95511 0.00748 0.00000 0.01367 0.01266 2.96777 R22 2.06528 -0.00001 0.00000 -0.00118 -0.00118 2.06410 R23 2.08173 -0.00049 0.00000 0.00127 0.00127 2.08300 R24 2.73199 0.02567 0.00000 0.03589 0.03469 2.76668 R25 2.26748 0.01549 0.00000 -0.03982 -0.03982 2.22766 R26 2.61654 0.00855 0.00000 -0.06909 -0.06950 2.54704 R27 2.33640 -0.04569 0.00000 -0.00794 -0.00794 2.32846 A1 1.90544 0.00601 0.00000 -0.02990 -0.03156 1.87388 A2 1.94845 -0.00324 0.00000 0.00634 0.00690 1.95535 A3 1.89784 -0.00036 0.00000 0.00831 0.00872 1.90656 A4 1.93088 0.00544 0.00000 0.01623 0.01596 1.94684 A5 1.91329 -0.00891 0.00000 -0.00082 0.00045 1.91374 A6 1.86722 0.00059 0.00000 0.00051 0.00015 1.86737 A7 1.59773 -0.00301 0.00000 0.00953 0.00887 1.60660 A8 2.01553 0.00972 0.00000 0.00041 -0.00130 2.01423 A9 1.96620 -0.00753 0.00000 0.05810 0.05904 2.02524 A10 1.76584 -0.00775 0.00000 -0.07106 -0.06979 1.69605 A11 2.04861 0.00800 0.00000 -0.03942 -0.04050 2.00811 A12 2.02145 0.00078 0.00000 0.02047 0.01527 2.03672 A13 1.83022 0.00335 0.00000 0.03199 0.03145 1.86167 A14 2.02725 0.00666 0.00000 -0.00530 -0.00571 2.02154 A15 1.93733 -0.00777 0.00000 -0.02143 -0.02106 1.91627 A16 1.70640 -0.00866 0.00000 0.00733 0.00796 1.71436 A17 1.98231 0.00338 0.00000 -0.00574 -0.00567 1.97664 A18 1.96541 0.00354 0.00000 -0.00058 -0.00115 1.96426 A19 1.95356 0.00682 0.00000 0.03406 0.03263 1.98619 A20 1.91987 0.00425 0.00000 -0.00926 -0.00952 1.91035 A21 1.90962 -0.00835 0.00000 -0.00215 -0.00105 1.90857 A22 1.93617 -0.00115 0.00000 -0.00612 -0.00561 1.93056 A23 1.87813 -0.00294 0.00000 -0.01274 -0.01254 1.86559 A24 1.86368 0.00072 0.00000 -0.00571 -0.00604 1.85764 A25 1.52233 -0.00176 0.00000 -0.03008 -0.02887 1.49346 A26 1.80127 -0.01625 0.00000 0.06653 0.06593 1.86720 A27 1.15772 0.02294 0.00000 0.03584 0.03352 1.19124 A28 2.08487 0.01075 0.00000 -0.00281 -0.00395 2.08092 A29 2.19415 0.00986 0.00000 -0.01432 -0.01517 2.17898 A30 1.96473 -0.01847 0.00000 0.03759 0.03682 2.00156 A31 1.92638 -0.01352 0.00000 -0.07607 -0.07755 1.84883 A32 1.84133 -0.01136 0.00000 0.02848 0.03020 1.87154 A33 1.54319 0.02570 0.00000 -0.05066 -0.05378 1.48940 A34 2.00210 0.01888 0.00000 0.06873 0.06855 2.07064 A35 1.89868 -0.02034 0.00000 -0.05047 -0.05355 1.84513 A36 2.18278 -0.00081 0.00000 0.03404 0.03354 2.21633 A37 1.93999 -0.00311 0.00000 0.00868 0.00851 1.94850 A38 1.82626 -0.00064 0.00000 -0.00620 -0.00569 1.82057 A39 1.94972 0.00743 0.00000 0.01104 0.01045 1.96018 A40 1.86344 0.00094 0.00000 -0.00103 -0.00112 1.86232 A41 1.95709 0.00143 0.00000 0.00056 0.00049 1.95758 A42 1.92076 -0.00666 0.00000 -0.01457 -0.01431 1.90646 A43 1.93571 0.00990 0.00000 -0.01146 -0.01195 1.92375 A44 1.91659 -0.00092 0.00000 0.00279 0.00330 1.91989 A45 1.88067 -0.00438 0.00000 0.00693 0.00672 1.88739 A46 1.92785 0.00024 0.00000 0.00836 0.00773 1.93558 A47 1.92693 -0.00638 0.00000 -0.00300 -0.00204 1.92489 A48 1.87452 0.00112 0.00000 -0.00338 -0.00347 1.87105 A49 1.80212 -0.00336 0.00000 -0.01522 -0.01609 1.78603 A50 2.34216 0.00486 0.00000 0.04377 0.04395 2.38611 A51 2.09196 -0.00067 0.00000 -0.01432 -0.01449 2.07747 A52 1.83107 0.00498 0.00000 0.05207 0.05233 1.88340 A53 2.24868 0.00665 0.00000 0.03175 0.03029 2.27898 A54 2.19142 -0.01112 0.00000 -0.07163 -0.07366 2.11776 A55 1.90981 0.03751 0.00000 -0.00510 -0.00578 1.90404 D1 -1.18915 -0.01476 0.00000 -0.03997 -0.03813 -1.22728 D2 -2.98957 -0.00597 0.00000 0.03459 0.03545 -2.95412 D3 0.91649 -0.00941 0.00000 -0.06312 -0.06186 0.85462 D4 0.95121 -0.00586 0.00000 -0.03594 -0.03529 0.91592 D5 -0.84921 0.00293 0.00000 0.03861 0.03830 -0.81091 D6 3.05685 -0.00051 0.00000 -0.05909 -0.05902 2.99783 D7 3.00722 -0.00728 0.00000 -0.02635 -0.02538 2.98184 D8 1.20681 0.00151 0.00000 0.04821 0.04821 1.25501 D9 -1.17032 -0.00194 0.00000 -0.04949 -0.04911 -1.21943 D10 0.10382 -0.00276 0.00000 0.08814 0.08787 0.19169 D11 2.26471 0.00368 0.00000 0.09761 0.09684 2.36155 D12 -1.97638 0.00211 0.00000 0.08404 0.08349 -1.89289 D13 -2.04702 -0.00637 0.00000 0.08969 0.09026 -1.95676 D14 0.11387 0.00007 0.00000 0.09916 0.09923 0.21310 D15 2.15596 -0.00150 0.00000 0.08559 0.08588 2.24184 D16 2.18105 -0.00490 0.00000 0.07981 0.08007 2.26112 D17 -1.94125 0.00154 0.00000 0.08929 0.08904 -1.85220 D18 0.10084 -0.00003 0.00000 0.07572 0.07569 0.17653 D19 -0.67314 -0.01423 0.00000 -0.03150 -0.03176 -0.70490 D20 1.41468 -0.00485 0.00000 -0.03652 -0.03852 1.37617 D21 -2.96393 -0.01667 0.00000 -0.01732 -0.01661 -2.98054 D22 1.35773 -0.00594 0.00000 -0.03794 -0.03933 1.31841 D23 -2.83763 0.00344 0.00000 -0.04296 -0.04608 -2.88371 D24 -0.93306 -0.00838 0.00000 -0.02376 -0.02418 -0.95723 D25 -2.70832 -0.00600 0.00000 -0.09329 -0.09285 -2.80117 D26 -0.62049 0.00338 0.00000 -0.09831 -0.09961 -0.72010 D27 1.28408 -0.00845 0.00000 -0.07911 -0.07770 1.20638 D28 -1.03783 0.01008 0.00000 0.01742 0.01805 -1.01978 D29 3.10966 0.00379 0.00000 0.01263 0.01408 3.12374 D30 1.07306 0.00542 0.00000 0.01125 0.01261 1.08566 D31 0.78461 0.00597 0.00000 0.04448 0.04227 0.82688 D32 -1.35108 -0.00032 0.00000 0.03970 0.03829 -1.31279 D33 2.89550 0.00131 0.00000 0.03832 0.03682 2.93232 D34 2.87096 0.00252 0.00000 -0.07146 -0.07326 2.79770 D35 0.73527 -0.00378 0.00000 -0.07625 -0.07724 0.65803 D36 -1.30133 -0.00214 0.00000 -0.07763 -0.07871 -1.38005 D37 1.13772 0.01290 0.00000 -0.03199 -0.03329 1.10443 D38 -1.01400 0.00330 0.00000 -0.04008 -0.04051 -1.05451 D39 -3.04679 0.00478 0.00000 -0.02243 -0.02314 -3.06993 D40 2.99871 0.00737 0.00000 -0.00656 -0.00746 2.99125 D41 0.84700 -0.00222 0.00000 -0.01465 -0.01468 0.83232 D42 -1.18579 -0.00074 0.00000 0.00300 0.00269 -1.18311 D43 -1.00967 0.01108 0.00000 -0.03307 -0.03395 -1.04362 D44 3.12180 0.00149 0.00000 -0.04116 -0.04118 3.08062 D45 1.08901 0.00297 0.00000 -0.02351 -0.02381 1.06520 D46 -0.83372 0.00118 0.00000 -0.04827 -0.04628 -0.88000 D47 1.33845 0.00893 0.00000 0.00883 0.00889 1.34733 D48 -2.74443 0.01448 0.00000 0.03304 0.03126 -2.71317 D49 -2.92404 -0.00373 0.00000 -0.05524 -0.05351 -2.97756 D50 -0.75187 0.00403 0.00000 0.00186 0.00165 -0.75022 D51 1.44844 0.00958 0.00000 0.02606 0.02402 1.47246 D52 1.28438 -0.00421 0.00000 -0.05650 -0.05447 1.22991 D53 -2.82663 0.00355 0.00000 0.00060 0.00070 -2.82594 D54 -0.62633 0.00909 0.00000 0.02480 0.02307 -0.60326 D55 3.10128 -0.00258 0.00000 -0.00858 -0.00876 3.09252 D56 -1.17684 -0.00329 0.00000 -0.00912 -0.00924 -1.18608 D57 0.90080 -0.00777 0.00000 -0.02452 -0.02438 0.87641 D58 1.04420 -0.00369 0.00000 -0.03071 -0.03044 1.01376 D59 3.04927 -0.00440 0.00000 -0.03125 -0.03093 3.01835 D60 -1.15628 -0.00889 0.00000 -0.04665 -0.04607 -1.20234 D61 -0.87514 0.00289 0.00000 -0.03604 -0.03623 -0.91137 D62 1.12993 0.00218 0.00000 -0.03658 -0.03672 1.09321 D63 -3.07562 -0.00231 0.00000 -0.05198 -0.05186 -3.12748 D64 -0.29163 -0.00069 0.00000 0.07661 0.07441 -0.21722 D65 -2.36848 0.01107 0.00000 0.04874 0.04891 -2.31957 D66 1.37453 0.01504 0.00000 -0.02987 -0.02846 1.34607 D67 1.35459 -0.00927 0.00000 0.07915 0.07737 1.43197 D68 -0.72225 0.00249 0.00000 0.05127 0.05187 -0.67038 D69 3.02075 0.00645 0.00000 -0.02734 -0.02550 2.99526 D70 -1.50593 -0.01807 0.00000 0.01035 0.00796 -1.49796 D71 2.70042 -0.00631 0.00000 -0.01752 -0.01754 2.68287 D72 0.16024 -0.00235 0.00000 -0.09613 -0.09491 0.06533 D73 -1.73334 0.00418 0.00000 -0.02032 -0.01888 -1.75222 D74 1.74910 0.00190 0.00000 -0.06357 -0.06399 1.68511 D75 -2.91404 -0.00764 0.00000 -0.02198 -0.02018 -2.93422 D76 0.56840 -0.00992 0.00000 -0.06523 -0.06528 0.50311 D77 -0.07451 0.00153 0.00000 0.05497 0.05658 -0.01792 D78 -2.87525 -0.00074 0.00000 0.01173 0.01147 -2.86378 D79 1.75122 -0.00257 0.00000 -0.00848 -0.00646 1.74476 D80 -1.22942 -0.00481 0.00000 -0.08265 -0.08260 -1.31202 D81 -0.18621 0.00473 0.00000 0.09526 0.09392 -0.09229 D82 3.11633 0.00249 0.00000 0.02109 0.01778 3.13411 D83 -2.64887 0.00193 0.00000 -0.00342 -0.00289 -2.65176 D84 0.65367 -0.00031 0.00000 -0.07759 -0.07903 0.57464 D85 0.09880 -0.00244 0.00000 -0.00433 -0.00476 0.09404 D86 2.22793 0.00327 0.00000 -0.00286 -0.00347 2.22446 D87 -1.98455 0.00080 0.00000 -0.00368 -0.00420 -1.98875 D88 -2.09227 -0.00525 0.00000 -0.02497 -0.02492 -2.11719 D89 0.03686 0.00047 0.00000 -0.02350 -0.02363 0.01323 D90 2.10756 -0.00200 0.00000 -0.02432 -0.02436 2.08321 D91 2.11948 -0.00292 0.00000 -0.01438 -0.01444 2.10504 D92 -2.03457 0.00280 0.00000 -0.01291 -0.01315 -2.04773 D93 0.03613 0.00033 0.00000 -0.01373 -0.01388 0.02225 D94 -0.05189 0.00220 0.00000 0.00802 0.00733 -0.04455 D95 2.80970 0.00551 0.00000 0.05768 0.05676 2.86646 D96 0.13606 0.00287 0.00000 -0.05300 -0.05392 0.08213 D97 3.12360 0.00708 0.00000 0.02986 0.02472 -3.13486 Item Value Threshold Converged? Maximum Force 0.195500 0.000450 NO RMS Force 0.017219 0.000300 NO Maximum Displacement 0.196863 0.001800 NO RMS Displacement 0.044131 0.001200 NO Predicted change in Energy=-1.107907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084136 -1.269556 -0.046729 2 6 0 0.394552 -1.192018 0.240373 3 6 0 -0.578238 1.271506 -0.005618 4 6 0 -1.648870 0.214876 -0.029503 5 1 0 -1.291464 -1.766462 -0.996633 6 1 0 -1.576112 -1.862143 0.740636 7 1 0 -2.316215 0.361320 -0.885789 8 1 0 -2.262230 0.361042 0.871592 9 6 0 0.861982 -0.161122 -1.977253 10 1 0 0.132718 -0.861743 -2.362776 11 6 0 0.554317 1.067163 -1.887399 12 1 0 -0.046215 1.511494 -2.673683 13 1 0 -0.920615 2.297542 -0.140300 14 1 0 0.948762 -2.112104 0.081758 15 6 0 0.280484 1.103550 1.230177 16 1 0 1.098237 1.825045 1.252881 17 1 0 -0.389661 1.359114 2.063592 18 6 0 0.787414 -0.372205 1.407841 19 1 0 1.871902 -0.399018 1.535246 20 1 0 0.341977 -0.823401 2.309517 21 6 0 2.086583 -0.532345 -1.286874 22 6 0 1.688610 1.719008 -1.131512 23 8 0 2.535458 0.747800 -0.736214 24 8 0 2.832299 -1.445309 -1.293281 25 8 0 1.860236 2.893135 -0.799540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508297 0.000000 3 C 2.591259 2.660035 0.000000 4 C 1.588320 2.495548 1.504424 0.000000 5 H 1.091887 2.168599 3.274149 2.233558 0.000000 6 H 1.101428 2.140759 3.372299 2.216397 1.763032 7 H 2.209479 3.321048 2.150280 1.095455 2.364288 8 H 2.211350 3.141484 2.105771 1.099794 2.993146 9 C 2.956843 2.489799 2.830901 3.199919 2.859382 10 H 2.647852 2.637049 3.257670 3.126872 2.170981 11 C 3.396005 3.107545 2.205797 3.005363 3.497114 12 H 3.963888 3.999373 2.731157 3.352822 3.886920 13 H 3.572070 3.748548 1.090005 2.209102 4.169768 14 H 2.204330 1.085755 3.713244 3.489256 2.510181 15 C 3.020647 2.502470 1.514200 2.469604 3.958114 16 H 4.003536 3.259297 2.168132 3.432747 4.865173 17 H 3.441752 3.232243 2.079631 2.697394 4.466257 18 C 2.534505 1.479668 2.562159 2.888962 3.470905 19 H 3.463906 2.118516 3.341871 3.901428 4.276354 20 H 2.790116 2.102379 3.255039 3.242299 3.806326 21 C 3.483518 2.372893 3.463635 4.011600 3.608114 22 C 4.218576 3.468534 2.570311 3.823037 4.587759 23 O 4.200783 3.049606 3.240856 4.276921 4.586357 24 O 4.113787 2.891169 4.546529 4.943099 4.146874 25 O 5.154032 4.462973 3.034164 4.481055 5.628846 6 7 8 9 10 6 H 0.000000 7 H 2.852507 0.000000 8 H 2.330334 1.758210 0.000000 9 C 4.027989 3.400761 4.260196 0.000000 10 H 3.681313 3.110410 4.206200 1.082278 0.000000 11 C 4.475056 3.121121 4.005444 1.269415 2.030864 12 H 5.037816 3.110043 4.336271 2.026693 2.400195 13 H 4.302174 2.500482 2.563960 3.549236 4.003748 14 H 2.621372 4.208806 4.129256 2.837849 2.864451 15 C 3.532978 3.430898 2.673069 3.496446 4.097990 16 H 4.583656 4.286594 3.685299 3.799268 4.606956 17 H 3.678910 3.661427 2.433830 4.495125 4.979742 18 C 2.872514 3.928271 3.182066 3.392488 3.858216 19 H 3.828961 4.896922 4.255488 3.662538 4.293420 20 H 2.686901 4.321981 3.201941 4.368685 4.677134 21 C 4.392550 4.510448 4.936526 1.453987 2.254697 22 C 5.194996 4.235837 4.633102 2.221144 3.255317 23 O 5.088998 4.869340 5.074686 2.273068 3.318056 24 O 4.872849 5.471486 5.822697 2.449306 2.961774 25 O 6.065748 4.884697 5.118486 3.422281 4.418952 11 12 13 14 15 11 C 0.000000 12 H 1.084579 0.000000 13 H 2.596462 2.792934 0.000000 14 H 3.760439 4.659710 4.794670 0.000000 15 C 3.129790 3.938689 2.178638 3.479352 0.000000 16 H 3.275911 4.101950 2.497993 4.110355 1.090776 17 H 4.072672 4.752152 2.453507 4.215258 1.099540 18 C 3.603432 4.571882 3.527273 2.193577 1.570476 19 H 3.949711 5.004430 4.228125 2.428884 2.209839 20 H 4.607974 5.516766 4.163655 2.644211 2.209501 21 C 2.294972 3.263334 4.285573 2.379796 3.503382 22 C 1.510922 2.330444 2.850484 4.086173 2.817655 23 O 2.313469 3.316934 3.834222 3.371311 3.012999 24 O 3.443064 4.351326 5.424266 2.425502 4.401849 25 O 2.494601 3.009302 2.919325 5.163321 3.133366 16 17 18 19 20 16 H 0.000000 17 H 1.757324 0.000000 18 C 2.224530 2.193851 0.000000 19 H 2.371655 2.912876 1.092275 0.000000 20 H 2.950030 2.314983 1.102275 1.766428 0.000000 21 C 3.603397 4.575481 2.995826 2.833412 4.007791 22 C 2.458681 3.828501 3.410812 3.410459 4.485303 23 O 2.680030 4.094990 2.984467 2.629645 4.068969 24 O 4.492786 5.432717 3.553754 3.165068 4.423644 25 O 2.435957 3.951301 4.084841 4.036042 5.077793 21 22 23 24 25 21 C 0.000000 22 C 2.291530 0.000000 23 O 1.464065 1.347834 0.000000 24 O 1.178828 3.368545 2.282140 0.000000 25 O 3.467368 1.232167 2.249977 4.473341 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210038 -0.917321 -0.548429 2 6 0 -1.081099 -1.215749 0.406241 3 6 0 -1.011650 1.360853 -0.251092 4 6 0 -2.225207 0.652648 -0.788695 5 1 0 -2.108435 -1.465678 -1.487151 6 1 0 -3.162640 -1.231603 -0.093544 7 1 0 -2.348927 0.856960 -1.857793 8 1 0 -3.099651 1.089992 -0.285084 9 6 0 0.635664 -0.680435 -1.315753 10 1 0 -0.017787 -1.196869 -2.006856 11 6 0 0.722165 0.584766 -1.372304 12 1 0 0.715685 1.063265 -2.345602 13 1 0 -0.915710 2.411909 -0.523465 14 1 0 -0.834230 -2.266737 0.521757 15 6 0 -0.906694 1.136335 1.242687 16 1 0 -0.008549 1.596626 1.656522 17 1 0 -1.763701 1.683870 1.660698 18 6 0 -1.025321 -0.381718 1.627183 19 1 0 -0.185857 -0.691822 2.253442 20 1 0 -1.946609 -0.558537 2.205953 21 6 0 1.229519 -1.277203 -0.130308 22 6 0 1.530863 0.994184 -0.163474 23 8 0 1.755294 -0.108744 0.578036 24 8 0 1.569604 -2.353359 0.210086 25 8 0 1.891004 2.108411 0.219977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1351502 0.9123319 0.7153830 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 858.2959239396 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 9.97D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 -0.011400 0.000155 0.029278 Ang= -3.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.781965176 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0085 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 0.007696605 0.017812770 0.005818570 2 6 -0.010738582 -0.026813161 -0.012208437 3 6 -0.004404098 0.007173500 -0.008106245 4 6 -0.008661703 -0.005076764 -0.015023682 5 1 0.000051666 -0.001450110 0.000289995 6 1 -0.000844755 0.001262409 0.000109334 7 1 -0.001752632 0.000669726 0.001144527 8 1 0.000526238 -0.001038137 0.000204330 9 6 0.011636565 -0.192893417 0.021871157 10 1 0.013617285 -0.010404616 -0.011721214 11 6 -0.035495261 0.169629503 0.057059514 12 1 -0.003002480 0.012977121 0.009041800 13 1 0.002268594 -0.001206456 -0.006341680 14 1 0.002706791 0.001558003 -0.003861234 15 6 0.002911287 0.002651727 -0.005778987 16 1 0.000262164 0.000374134 0.000753936 17 1 0.000477106 -0.000300803 0.000299178 18 6 0.006013311 0.006101033 -0.003151169 19 1 0.000052675 0.000243037 0.001773415 20 1 -0.000345170 0.000882448 -0.000243487 21 6 -0.007942490 0.044512920 -0.021097783 22 6 0.004987146 0.052801908 -0.004081860 23 8 0.001279581 -0.009319234 0.001056779 24 8 0.026185560 -0.042691965 0.004650670 25 8 -0.007485403 -0.027455577 -0.012457426 ------------------------------------------------------------------- Cartesian Forces: Max 0.192893417 RMS 0.033222888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164753215 RMS 0.015041564 Search for a saddle point. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07116 -0.01512 -0.00989 -0.00368 0.00362 Eigenvalues --- 0.00569 0.00804 0.01284 0.01425 0.01945 Eigenvalues --- 0.02343 0.02660 0.02958 0.03119 0.03503 Eigenvalues --- 0.03665 0.03957 0.04080 0.04303 0.04410 Eigenvalues --- 0.04572 0.04690 0.04922 0.05289 0.05475 Eigenvalues --- 0.05742 0.06226 0.06407 0.06422 0.06918 Eigenvalues --- 0.07078 0.07302 0.07693 0.07861 0.08551 Eigenvalues --- 0.09527 0.10374 0.11594 0.12664 0.13527 Eigenvalues --- 0.14556 0.15779 0.16970 0.18283 0.21884 Eigenvalues --- 0.24212 0.24737 0.25406 0.27591 0.27980 Eigenvalues --- 0.28224 0.28266 0.28315 0.28413 0.28758 Eigenvalues --- 0.29172 0.29255 0.29341 0.29504 0.29519 Eigenvalues --- 0.30021 0.30247 0.30718 0.33536 0.34011 Eigenvalues --- 0.43095 0.46486 0.51828 4.58066 Eigenvectors required to have negative eigenvalues: R9 R5 R27 D70 A33 1 0.53240 0.37752 0.31217 0.22940 -0.18129 D66 D71 A27 D67 D27 1 -0.16028 0.15789 -0.15378 0.13273 -0.10501 RFO step: Lambda0=1.839337832D-02 Lambda=-4.30399249D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.03239974 RMS(Int)= 0.00101052 Iteration 2 RMS(Cart)= 0.00122252 RMS(Int)= 0.00051984 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00051984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85027 0.00109 0.00000 -0.01805 -0.01822 2.83205 R2 3.00149 0.01354 0.00000 0.00106 0.00077 3.00226 R3 2.06337 0.00039 0.00000 -0.00012 -0.00012 2.06325 R4 2.08140 -0.00022 0.00000 -0.00111 -0.00111 2.08029 R5 4.70504 -0.01923 0.00000 0.15479 0.15486 4.85990 R6 2.05178 0.00063 0.00000 -0.00438 -0.00438 2.04740 R7 2.79617 0.00766 0.00000 -0.00286 -0.00281 2.79336 R8 2.84295 0.01160 0.00000 -0.00374 -0.00368 2.83927 R9 4.16835 -0.02842 0.00000 0.10931 0.10952 4.27787 R10 2.05981 -0.00106 0.00000 -0.00385 -0.00385 2.05596 R11 2.86142 -0.00002 0.00000 -0.01178 -0.01200 2.84943 R12 2.07011 0.00026 0.00000 -0.00181 -0.00181 2.06830 R13 2.07831 -0.00026 0.00000 0.00087 0.00087 2.07918 R14 2.04521 0.00174 0.00000 -0.00339 -0.00339 2.04182 R15 2.39885 0.16475 0.00000 0.04674 0.04771 2.44656 R16 2.74764 -0.00240 0.00000 0.03440 0.03458 2.78222 R17 2.04956 0.00043 0.00000 0.00460 0.00460 2.05416 R18 2.85523 -0.00850 0.00000 -0.02752 -0.02740 2.82783 R19 2.06127 0.00046 0.00000 -0.00104 -0.00104 2.06022 R20 2.07783 -0.00014 0.00000 0.00049 0.00049 2.07832 R21 2.96777 0.00736 0.00000 0.00760 0.00733 2.97510 R22 2.06410 0.00026 0.00000 -0.00076 -0.00076 2.06334 R23 2.08300 -0.00042 0.00000 -0.00067 -0.00067 2.08233 R24 2.76668 0.01906 0.00000 -0.07084 -0.07120 2.69549 R25 2.22766 0.04960 0.00000 0.09955 0.09955 2.32721 R26 2.54704 0.02713 0.00000 0.08373 0.08335 2.63039 R27 2.32846 -0.03056 0.00000 0.01011 0.01011 2.33857 A1 1.87388 0.00922 0.00000 -0.01138 -0.01213 1.86175 A2 1.95535 -0.00484 0.00000 -0.00950 -0.00929 1.94606 A3 1.90656 -0.00044 0.00000 0.01336 0.01359 1.92015 A4 1.94684 0.00310 0.00000 0.00326 0.00295 1.94980 A5 1.91374 -0.00891 0.00000 0.00148 0.00214 1.91588 A6 1.86737 0.00143 0.00000 0.00344 0.00334 1.87071 A7 1.60660 -0.00186 0.00000 -0.04366 -0.04397 1.56263 A8 2.01423 0.00989 0.00000 0.01494 0.01105 2.02529 A9 2.02524 -0.00940 0.00000 0.04215 0.04149 2.06673 A10 1.69605 -0.00614 0.00000 -0.07442 -0.07353 1.62252 A11 2.00811 0.00585 0.00000 0.00854 0.00914 2.01724 A12 2.03672 0.00178 0.00000 0.01420 0.01199 2.04872 A13 1.86167 0.00248 0.00000 -0.01219 -0.01216 1.84951 A14 2.02154 0.00463 0.00000 -0.00248 -0.00302 2.01852 A15 1.91627 -0.00487 0.00000 0.02500 0.02490 1.94117 A16 1.71436 -0.00765 0.00000 -0.02446 -0.02424 1.69011 A17 1.97664 0.00217 0.00000 -0.00096 -0.00120 1.97544 A18 1.96426 0.00339 0.00000 0.00818 0.00802 1.97228 A19 1.98619 0.00272 0.00000 0.00596 0.00509 1.99128 A20 1.91035 0.00461 0.00000 0.00222 0.00215 1.91250 A21 1.90857 -0.00666 0.00000 -0.00174 -0.00135 1.90722 A22 1.93056 0.00056 0.00000 0.01421 0.01441 1.94497 A23 1.86559 -0.00180 0.00000 -0.01426 -0.01400 1.85159 A24 1.85764 0.00007 0.00000 -0.00791 -0.00796 1.84968 A25 1.49346 -0.00082 0.00000 0.02640 0.02674 1.52020 A26 1.86720 -0.01805 0.00000 -0.03238 -0.03285 1.83435 A27 1.19124 0.02218 0.00000 -0.01486 -0.01570 1.17554 A28 2.08092 0.01152 0.00000 0.03633 0.03649 2.11741 A29 2.17898 0.00886 0.00000 0.00899 0.00879 2.18777 A30 2.00156 -0.01918 0.00000 -0.04808 -0.04806 1.95350 A31 1.84883 -0.00616 0.00000 -0.00172 -0.00100 1.84783 A32 1.87154 -0.01118 0.00000 -0.03186 -0.03212 1.83941 A33 1.48940 0.02060 0.00000 -0.02764 -0.02827 1.46113 A34 2.07064 0.01116 0.00000 0.02333 0.02275 2.09339 A35 1.84513 -0.00822 0.00000 0.03444 0.03453 1.87966 A36 2.21633 -0.00510 0.00000 -0.02172 -0.02359 2.19274 A37 1.94850 -0.00192 0.00000 0.01197 0.01238 1.96087 A38 1.82057 -0.00135 0.00000 0.00132 0.00127 1.82183 A39 1.96018 0.00596 0.00000 -0.01152 -0.01214 1.94804 A40 1.86232 0.00076 0.00000 -0.00291 -0.00302 1.85930 A41 1.95758 0.00085 0.00000 0.00174 0.00177 1.95935 A42 1.90646 -0.00490 0.00000 -0.00051 -0.00016 1.90630 A43 1.92375 0.00891 0.00000 0.00714 0.00677 1.93052 A44 1.91989 -0.00186 0.00000 -0.00328 -0.00335 1.91654 A45 1.88739 -0.00257 0.00000 -0.00280 -0.00253 1.88486 A46 1.93558 0.00046 0.00000 -0.00645 -0.00626 1.92932 A47 1.92489 -0.00651 0.00000 0.00382 0.00385 1.92874 A48 1.87105 0.00119 0.00000 0.00147 0.00141 1.87246 A49 1.78603 -0.00161 0.00000 0.03303 0.03315 1.81917 A50 2.38611 -0.00082 0.00000 -0.03225 -0.03231 2.35380 A51 2.07747 0.00298 0.00000 -0.00088 -0.00089 2.07658 A52 1.88340 -0.00500 0.00000 -0.02560 -0.02586 1.85754 A53 2.27898 -0.00350 0.00000 0.02205 0.02179 2.30076 A54 2.11776 0.00850 0.00000 0.00667 0.00639 2.12415 A55 1.90404 0.03390 0.00000 0.00836 0.00776 1.91179 D1 -1.22728 -0.01098 0.00000 -0.06165 -0.06079 -1.28808 D2 -2.95412 -0.00434 0.00000 0.04073 0.04166 -2.91245 D3 0.85462 -0.00825 0.00000 -0.06382 -0.06382 0.79081 D4 0.91592 -0.00388 0.00000 -0.07136 -0.07097 0.84495 D5 -0.81091 0.00276 0.00000 0.03102 0.03149 -0.77943 D6 2.99783 -0.00115 0.00000 -0.07353 -0.07400 2.92383 D7 2.98184 -0.00537 0.00000 -0.06426 -0.06379 2.91805 D8 1.25501 0.00127 0.00000 0.03812 0.03867 1.29368 D9 -1.21943 -0.00264 0.00000 -0.06644 -0.06682 -1.28625 D10 0.19169 -0.00411 0.00000 0.05439 0.05429 0.24598 D11 2.36155 0.00218 0.00000 0.07912 0.07885 2.44041 D12 -1.89289 0.00110 0.00000 0.06988 0.06974 -1.82315 D13 -1.95676 -0.00625 0.00000 0.07186 0.07208 -1.88469 D14 0.21310 0.00004 0.00000 0.09659 0.09664 0.30974 D15 2.24184 -0.00104 0.00000 0.08735 0.08753 2.32937 D16 2.26112 -0.00423 0.00000 0.06463 0.06470 2.32582 D17 -1.85220 0.00206 0.00000 0.08935 0.08926 -1.76295 D18 0.17653 0.00098 0.00000 0.08011 0.08015 0.25668 D19 -0.70490 -0.01441 0.00000 0.00163 0.00099 -0.70391 D20 1.37617 -0.00406 0.00000 0.04517 0.04393 1.42010 D21 -2.98054 -0.01542 0.00000 0.00017 -0.00022 -2.98076 D22 1.31841 -0.00530 0.00000 0.00236 0.00318 1.32158 D23 -2.88371 0.00505 0.00000 0.04591 0.04611 -2.83760 D24 -0.95723 -0.00631 0.00000 0.00091 0.00196 -0.95527 D25 -2.80117 -0.00441 0.00000 -0.02489 -0.02469 -2.82586 D26 -0.72010 0.00594 0.00000 0.01865 0.01824 -0.70186 D27 1.20638 -0.00543 0.00000 -0.02635 -0.02591 1.18047 D28 -1.01978 0.00952 0.00000 0.01661 0.01694 -1.00284 D29 3.12374 0.00424 0.00000 0.02215 0.02255 -3.13689 D30 1.08566 0.00530 0.00000 0.02381 0.02415 1.10981 D31 0.82688 0.00503 0.00000 -0.00733 -0.00759 0.81929 D32 -1.31279 -0.00025 0.00000 -0.00179 -0.00198 -1.31476 D33 2.93232 0.00081 0.00000 -0.00013 -0.00038 2.93194 D34 2.79770 0.00249 0.00000 -0.08980 -0.08980 2.70790 D35 0.65803 -0.00279 0.00000 -0.08426 -0.08419 0.57384 D36 -1.38005 -0.00172 0.00000 -0.08260 -0.08260 -1.46264 D37 1.10443 0.01150 0.00000 -0.00983 -0.01037 1.09406 D38 -1.05451 0.00293 0.00000 -0.02831 -0.02866 -1.08317 D39 -3.06993 0.00356 0.00000 -0.01825 -0.01865 -3.08858 D40 2.99125 0.00595 0.00000 -0.04794 -0.04804 2.94322 D41 0.83232 -0.00262 0.00000 -0.06642 -0.06633 0.76599 D42 -1.18311 -0.00198 0.00000 -0.05636 -0.05631 -1.23942 D43 -1.04362 0.01020 0.00000 -0.01584 -0.01595 -1.05957 D44 3.08062 0.00163 0.00000 -0.03431 -0.03424 3.04638 D45 1.06520 0.00226 0.00000 -0.02425 -0.02423 1.04098 D46 -0.88000 0.00301 0.00000 0.01749 0.01782 -0.86218 D47 1.34733 0.00600 0.00000 0.02549 0.02556 1.37289 D48 -2.71317 0.00587 0.00000 -0.01078 -0.01051 -2.72368 D49 -2.97756 0.00037 0.00000 0.03490 0.03499 -2.94257 D50 -0.75022 0.00337 0.00000 0.04290 0.04272 -0.70750 D51 1.47246 0.00324 0.00000 0.00663 0.00666 1.47911 D52 1.22991 -0.00006 0.00000 0.03975 0.03981 1.26973 D53 -2.82594 0.00293 0.00000 0.04775 0.04755 -2.77839 D54 -0.60326 0.00280 0.00000 0.01149 0.01148 -0.59178 D55 3.09252 -0.00188 0.00000 -0.03559 -0.03559 3.05693 D56 -1.18608 -0.00263 0.00000 -0.03270 -0.03261 -1.21869 D57 0.87641 -0.00627 0.00000 -0.03838 -0.03817 0.83825 D58 1.01376 -0.00307 0.00000 -0.03679 -0.03669 0.97708 D59 3.01835 -0.00382 0.00000 -0.03391 -0.03370 2.98465 D60 -1.20234 -0.00746 0.00000 -0.03958 -0.03926 -1.24160 D61 -0.91137 0.00307 0.00000 -0.01080 -0.01072 -0.92209 D62 1.09321 0.00232 0.00000 -0.00792 -0.00774 1.08547 D63 -3.12748 -0.00131 0.00000 -0.01359 -0.01330 -3.14077 D64 -0.21722 -0.00289 0.00000 -0.01180 -0.01112 -0.22833 D65 -2.31957 0.00945 0.00000 0.01618 0.01727 -2.30229 D66 1.34607 0.01524 0.00000 -0.03229 -0.03232 1.31375 D67 1.43197 -0.01040 0.00000 0.01361 0.01354 1.44551 D68 -0.67038 0.00195 0.00000 0.04159 0.04193 -0.62845 D69 2.99526 0.00773 0.00000 -0.00688 -0.00766 2.98760 D70 -1.49796 -0.01714 0.00000 0.02608 0.02593 -1.47203 D71 2.68287 -0.00479 0.00000 0.05407 0.05432 2.73719 D72 0.06533 0.00100 0.00000 0.00559 0.00473 0.07005 D73 -1.75222 0.00540 0.00000 0.00557 0.00523 -1.74699 D74 1.68511 0.00253 0.00000 0.00202 0.00181 1.68693 D75 -2.93422 -0.00741 0.00000 -0.01170 -0.01194 -2.94616 D76 0.50311 -0.01027 0.00000 -0.01525 -0.01535 0.48776 D77 -0.01792 -0.00015 0.00000 -0.02178 -0.02150 -0.03943 D78 -2.86378 -0.00302 0.00000 -0.02533 -0.02492 -2.88869 D79 1.74476 -0.00065 0.00000 0.00808 0.00747 1.75223 D80 -1.31202 -0.00110 0.00000 -0.03511 -0.03570 -1.34772 D81 -0.09229 0.00013 0.00000 0.01759 0.01724 -0.07505 D82 3.13411 -0.00031 0.00000 -0.02560 -0.02594 3.10818 D83 -2.65176 0.00018 0.00000 -0.05678 -0.05614 -2.70790 D84 0.57464 -0.00026 0.00000 -0.09996 -0.09932 0.47533 D85 0.09404 -0.00048 0.00000 0.02229 0.02263 0.11667 D86 2.22446 0.00355 0.00000 0.01866 0.01877 2.24323 D87 -1.98875 0.00118 0.00000 0.01885 0.01901 -1.96974 D88 -2.11719 -0.00343 0.00000 0.01405 0.01436 -2.10284 D89 0.01323 0.00061 0.00000 0.01042 0.01049 0.02372 D90 2.08321 -0.00176 0.00000 0.01061 0.01074 2.09394 D91 2.10504 -0.00172 0.00000 0.01692 0.01712 2.12216 D92 -2.04773 0.00231 0.00000 0.01329 0.01326 -2.03447 D93 0.02225 -0.00006 0.00000 0.01348 0.01350 0.03575 D94 -0.04455 -0.00010 0.00000 0.03323 0.03327 -0.01128 D95 2.86646 0.00152 0.00000 0.02804 0.02818 2.89464 D96 0.08213 0.00246 0.00000 -0.03215 -0.03191 0.05022 D97 -3.13486 0.00224 0.00000 0.00734 0.00702 -3.12784 Item Value Threshold Converged? Maximum Force 0.164753 0.000450 NO RMS Force 0.015042 0.000300 NO Maximum Displacement 0.138144 0.001800 NO RMS Displacement 0.032505 0.001200 NO Predicted change in Energy=-1.311255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080548 -1.276366 -0.065162 2 6 0 0.373712 -1.194821 0.287599 3 6 0 -0.582752 1.268111 0.024902 4 6 0 -1.646146 0.207346 -0.012679 5 1 0 -1.229364 -1.730935 -1.046639 6 1 0 -1.611429 -1.903401 0.667533 7 1 0 -2.339442 0.365210 -0.844752 8 1 0 -2.239370 0.337676 0.904741 9 6 0 0.857266 -0.186228 -2.028172 10 1 0 0.146143 -0.896238 -2.425207 11 6 0 0.563655 1.069790 -1.917004 12 1 0 -0.057054 1.550487 -2.668835 13 1 0 -0.928642 2.287560 -0.132437 14 1 0 0.962408 -2.081834 0.086402 15 6 0 0.289302 1.123678 1.246490 16 1 0 1.118797 1.831149 1.249703 17 1 0 -0.365268 1.405144 2.084266 18 6 0 0.771819 -0.362077 1.442188 19 1 0 1.855649 -0.399353 1.569106 20 1 0 0.320916 -0.798274 2.348085 21 6 0 2.085032 -0.531048 -1.292430 22 6 0 1.663386 1.727326 -1.144010 23 8 0 2.533133 0.712267 -0.755813 24 8 0 2.851258 -1.495126 -1.284515 25 8 0 1.849310 2.905125 -0.812850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498654 0.000000 3 C 2.594278 2.655159 0.000000 4 C 1.588728 2.477109 1.502479 0.000000 5 H 1.091822 2.153477 3.249705 2.236004 0.000000 6 H 1.100841 2.141780 3.395533 2.217915 1.764683 7 H 2.210735 3.328231 2.158122 1.094498 2.380516 8 H 2.211043 3.091539 2.093850 1.100254 3.017805 9 C 2.965962 2.571746 2.898942 3.237929 2.775527 10 H 2.686834 2.738659 3.349437 3.201638 2.118770 11 C 3.411329 3.166199 2.263753 3.041954 3.437515 12 H 3.977154 4.057435 2.759043 3.374079 3.843639 13 H 3.567796 3.741595 1.087966 2.203734 4.132130 14 H 2.201231 1.083437 3.689639 3.471991 2.492143 15 C 3.058943 2.510385 1.507852 2.484176 3.964038 16 H 4.027734 3.261486 2.170810 3.446049 4.845151 17 H 3.510294 3.245600 2.075345 2.733596 4.514889 18 C 2.557203 1.478183 2.549720 2.878790 3.474588 19 H 3.472929 2.114513 3.333287 3.890077 4.258232 20 H 2.831331 2.098962 3.237861 3.233236 3.846736 21 C 3.476000 2.421920 3.476983 4.013063 3.533463 22 C 4.208949 3.500243 2.573397 3.813562 4.509662 23 O 4.182147 3.064113 3.259942 4.274760 4.495576 24 O 4.122351 2.949569 4.598095 4.974196 4.094346 25 O 5.160230 4.494211 3.049028 4.487371 5.570094 6 7 8 9 10 6 H 0.000000 7 H 2.821987 0.000000 8 H 2.339446 1.752569 0.000000 9 C 4.038559 3.453043 4.297163 0.000000 10 H 3.697091 3.204250 4.278056 1.080484 0.000000 11 C 4.500076 3.173977 4.044154 1.294662 2.073126 12 H 5.047453 3.153007 4.359342 2.064609 2.467206 13 H 4.320915 2.488609 2.568227 3.592061 4.067987 14 H 2.644653 4.213940 4.095741 2.841795 2.894841 15 C 3.620936 3.443670 2.669977 3.572372 4.193078 16 H 4.662609 4.300598 3.691443 3.857806 4.678638 17 H 3.808743 3.682116 2.458257 4.575937 5.088540 18 C 2.942046 3.929247 3.137796 3.475862 3.953926 19 H 3.885309 4.900006 4.213523 3.739331 4.373081 20 H 2.789179 4.315717 3.150983 4.451280 4.777495 21 C 4.403252 4.536481 4.927747 1.472286 2.275046 22 C 5.214238 4.238815 4.621689 2.256825 3.290376 23 O 5.103433 4.885729 5.067006 2.287951 3.327444 24 O 4.888021 5.531511 5.836651 2.498448 2.996246 25 O 6.106568 4.898758 5.124375 3.466644 4.466635 11 12 13 14 15 11 C 0.000000 12 H 1.087014 0.000000 13 H 2.625755 2.781413 0.000000 14 H 3.755712 4.671658 4.766085 0.000000 15 C 3.175825 3.953720 2.177028 3.474793 0.000000 16 H 3.303919 4.100773 2.512097 4.085238 1.090224 17 H 4.121349 4.765301 2.451494 4.232399 1.099798 18 C 3.657560 4.609278 3.520168 2.198191 1.574353 19 H 3.997574 5.041871 4.226941 2.413926 2.208426 20 H 4.662571 5.552390 4.151718 2.678479 2.215493 21 C 2.295074 3.288740 4.286300 2.359321 3.522623 22 C 1.496423 2.305706 2.838266 4.063863 2.822585 23 O 2.314094 3.327362 3.854093 3.314138 3.035334 24 O 3.494563 4.432875 5.470251 2.406531 4.452835 25 O 2.498103 2.985624 2.925982 5.144416 3.138162 16 17 18 19 20 16 H 0.000000 17 H 1.755114 0.000000 18 C 2.228831 2.197340 0.000000 19 H 2.370677 2.907589 1.091873 0.000000 20 H 2.959210 2.322822 1.101922 1.766735 0.000000 21 C 3.602225 4.599444 3.038291 2.873734 4.054240 22 C 2.457075 3.826357 3.442225 3.452641 4.513935 23 O 2.697098 4.116656 3.014573 2.664570 4.099978 24 O 4.526344 5.486920 3.611478 3.214827 4.481519 25 O 2.437458 3.943043 4.113490 4.073492 5.103202 21 22 23 24 25 21 C 0.000000 22 C 2.302188 0.000000 23 O 1.426389 1.391942 0.000000 24 O 1.231508 3.437293 2.292011 0.000000 25 O 3.477478 1.237516 2.297715 4.537464 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171860 -0.963791 -0.591625 2 6 0 -1.103783 -1.217574 0.428556 3 6 0 -1.046381 1.348622 -0.250569 4 6 0 -2.227420 0.608624 -0.811811 5 1 0 -1.969444 -1.495301 -1.523612 6 1 0 -3.143186 -1.321949 -0.217326 7 1 0 -2.366601 0.825311 -1.875578 8 1 0 -3.112985 1.015792 -0.301372 9 6 0 0.684527 -0.702467 -1.346406 10 1 0 0.069165 -1.249592 -2.045999 11 6 0 0.760184 0.589437 -1.383943 12 1 0 0.739330 1.106603 -2.339822 13 1 0 -0.958208 2.390974 -0.549567 14 1 0 -0.782428 -2.246788 0.534794 15 6 0 -0.937436 1.152067 1.240442 16 1 0 -0.039455 1.611089 1.654590 17 1 0 -1.791859 1.708581 1.652521 18 6 0 -1.068114 -0.366084 1.636329 19 1 0 -0.237291 -0.667756 2.277355 20 1 0 -1.997714 -0.538853 2.202214 21 6 0 1.258095 -1.250993 -0.106340 22 6 0 1.506693 1.036938 -0.166672 23 8 0 1.747132 -0.106280 0.590125 24 8 0 1.606093 -2.371237 0.268575 25 8 0 1.854730 2.159168 0.221805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1101239 0.9028620 0.7075165 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 852.4075334649 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.07D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.004450 0.006979 -0.007183 Ang= 1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.786477180 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0091 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 0.006001353 0.019398155 0.007098909 2 6 -0.004194040 -0.028907796 -0.014090166 3 6 -0.006255905 0.010533607 -0.009258191 4 6 -0.008791202 -0.004740905 -0.012076251 5 1 -0.000942072 -0.001899431 0.001436250 6 1 -0.001306471 0.001489644 0.000802775 7 1 -0.000709833 0.001490317 0.000093740 8 1 0.000389304 -0.002159466 0.000884414 9 6 0.018914586 -0.144164080 0.030419335 10 1 0.011827421 -0.007688030 -0.010335637 11 6 -0.031636774 0.129595619 0.046292659 12 1 -0.001849417 0.009609326 0.009777175 13 1 0.002280752 0.000100197 -0.006412906 14 1 0.002913524 0.000721650 -0.002376224 15 6 0.000499527 -0.001623897 -0.004868273 16 1 0.000252869 0.000886382 -0.000139614 17 1 0.000444393 -0.000967837 0.000784302 18 6 0.005491905 0.005478232 -0.003549927 19 1 0.000182609 -0.000506182 0.001597884 20 1 -0.000595456 0.001409290 0.000364579 21 6 0.030642384 -0.016051018 -0.026149066 22 6 0.017729642 0.041868551 -0.001771533 23 8 -0.009068579 0.009547354 0.000442478 24 8 -0.024096748 0.019044150 0.004234991 25 8 -0.008123772 -0.042463832 -0.013201701 ------------------------------------------------------------------- Cartesian Forces: Max 0.144164080 RMS 0.026284403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123094354 RMS 0.011678324 Search for a saddle point. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05957 -0.01656 -0.01131 -0.00301 0.00478 Eigenvalues --- 0.00699 0.00875 0.01279 0.01322 0.01971 Eigenvalues --- 0.02371 0.02613 0.02956 0.03107 0.03497 Eigenvalues --- 0.03723 0.03985 0.04257 0.04311 0.04461 Eigenvalues --- 0.04670 0.04720 0.05027 0.05274 0.05690 Eigenvalues --- 0.05848 0.06311 0.06405 0.06557 0.06889 Eigenvalues --- 0.07050 0.07524 0.07675 0.07857 0.08610 Eigenvalues --- 0.09524 0.10641 0.11548 0.12641 0.13581 Eigenvalues --- 0.14879 0.15724 0.16912 0.18199 0.21803 Eigenvalues --- 0.24195 0.24707 0.25405 0.27467 0.27976 Eigenvalues --- 0.28205 0.28254 0.28311 0.28392 0.28760 Eigenvalues --- 0.29173 0.29242 0.29334 0.29501 0.29524 Eigenvalues --- 0.29950 0.30189 0.30651 0.33476 0.33943 Eigenvalues --- 0.43053 0.46712 0.58781 4.58590 Eigenvectors required to have negative eigenvalues: R9 R5 R27 D70 A33 1 0.50114 0.31020 0.30290 0.22882 -0.17044 A27 D66 D35 D36 D34 1 -0.16272 -0.14976 0.14328 0.13916 0.13586 RFO step: Lambda0=2.681284382D-02 Lambda=-2.87163533D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.02936073 RMS(Int)= 0.00118072 Iteration 2 RMS(Cart)= 0.00172004 RMS(Int)= 0.00031424 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00031423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83205 0.00317 0.00000 -0.00121 -0.00133 2.83072 R2 3.00226 0.01062 0.00000 -0.00184 -0.00241 2.99985 R3 2.06325 -0.00037 0.00000 -0.00043 -0.00043 2.06282 R4 2.08029 0.00031 0.00000 0.00097 0.00097 2.08126 R5 4.85990 -0.01533 0.00000 0.21600 0.21621 5.07610 R6 2.04740 0.00143 0.00000 0.00134 0.00134 2.04874 R7 2.79336 0.00544 0.00000 0.00110 0.00098 2.79435 R8 2.83927 0.00943 0.00000 -0.00443 -0.00477 2.83450 R9 4.27787 -0.02391 0.00000 0.11751 0.11757 4.39544 R10 2.05596 0.00030 0.00000 -0.00171 -0.00171 2.05425 R11 2.84943 0.00022 0.00000 -0.00611 -0.00595 2.84348 R12 2.06830 0.00060 0.00000 -0.00038 -0.00038 2.06792 R13 2.07918 0.00026 0.00000 0.00158 0.00158 2.08076 R14 2.04182 0.00106 0.00000 0.00115 0.00115 2.04297 R15 2.44656 0.12309 0.00000 0.02483 0.02569 2.47225 R16 2.78222 -0.01298 0.00000 -0.01044 -0.01017 2.77205 R17 2.05416 -0.00146 0.00000 -0.00213 -0.00213 2.05203 R18 2.82783 -0.00991 0.00000 -0.00767 -0.00769 2.82014 R19 2.06022 0.00076 0.00000 0.00178 0.00178 2.06200 R20 2.07832 0.00009 0.00000 0.00099 0.00099 2.07930 R21 2.97510 0.00577 0.00000 0.00571 0.00579 2.98088 R22 2.06334 0.00038 0.00000 -0.00048 -0.00048 2.06286 R23 2.08233 -0.00001 0.00000 0.00078 0.00078 2.08311 R24 2.69549 0.01664 0.00000 0.06454 0.06432 2.75981 R25 2.32721 -0.02987 0.00000 -0.03243 -0.03243 2.29478 R26 2.63039 0.00363 0.00000 -0.07808 -0.07846 2.55193 R27 2.33857 -0.04516 0.00000 0.01508 0.01508 2.35365 A1 1.86175 0.00911 0.00000 0.02019 0.02020 1.88196 A2 1.94606 -0.00413 0.00000 -0.01436 -0.01437 1.93168 A3 1.92015 -0.00045 0.00000 -0.00030 -0.00034 1.91981 A4 1.94980 0.00129 0.00000 -0.00818 -0.00816 1.94164 A5 1.91588 -0.00729 0.00000 -0.00089 -0.00092 1.91496 A6 1.87071 0.00119 0.00000 0.00341 0.00339 1.87410 A7 1.56263 -0.00040 0.00000 -0.00403 -0.00359 1.55905 A8 2.02529 0.00962 0.00000 0.00546 0.00484 2.03013 A9 2.06673 -0.00965 0.00000 0.01283 0.01283 2.07956 A10 1.62252 -0.00318 0.00000 -0.03140 -0.03115 1.59137 A11 2.01724 0.00299 0.00000 -0.00364 -0.00431 2.01293 A12 2.04872 0.00143 0.00000 0.00343 0.00316 2.05188 A13 1.84951 0.00376 0.00000 -0.00188 -0.00203 1.84747 A14 2.01852 0.00392 0.00000 0.00667 0.00642 2.02494 A15 1.94117 -0.00515 0.00000 0.00541 0.00568 1.94685 A16 1.69011 -0.00575 0.00000 -0.00503 -0.00471 1.68541 A17 1.97544 -0.00037 0.00000 -0.01104 -0.01130 1.96414 A18 1.97228 0.00374 0.00000 0.00301 0.00289 1.97517 A19 1.99128 0.00119 0.00000 -0.00818 -0.00857 1.98271 A20 1.91250 0.00434 0.00000 0.00862 0.00857 1.92107 A21 1.90722 -0.00580 0.00000 -0.00836 -0.00820 1.89902 A22 1.94497 -0.00004 0.00000 0.01284 0.01302 1.95799 A23 1.85159 -0.00051 0.00000 -0.00643 -0.00650 1.84509 A24 1.84968 0.00034 0.00000 0.00106 0.00106 1.85074 A25 1.52020 -0.00120 0.00000 0.04375 0.04368 1.56388 A26 1.83435 -0.01166 0.00000 -0.06689 -0.06627 1.76808 A27 1.17554 0.01718 0.00000 -0.03277 -0.03362 1.14192 A28 2.11741 0.00771 0.00000 0.00152 0.00214 2.11955 A29 2.18777 0.00659 0.00000 0.00250 0.00226 2.19003 A30 1.95350 -0.01300 0.00000 -0.01500 -0.01660 1.93690 A31 1.84783 -0.00459 0.00000 0.04476 0.04506 1.89288 A32 1.83941 -0.01036 0.00000 -0.05237 -0.05242 1.78699 A33 1.46113 0.01841 0.00000 -0.00685 -0.00702 1.45411 A34 2.09339 0.01056 0.00000 0.00558 0.00605 2.09944 A35 1.87966 -0.00995 0.00000 0.00256 0.00258 1.88224 A36 2.19274 -0.00263 0.00000 0.00322 0.00236 2.19510 A37 1.96087 -0.00252 0.00000 -0.00989 -0.00977 1.95111 A38 1.82183 -0.00125 0.00000 -0.00436 -0.00438 1.81745 A39 1.94804 0.00650 0.00000 0.01754 0.01725 1.96528 A40 1.85930 0.00107 0.00000 0.00125 0.00119 1.86049 A41 1.95935 -0.00023 0.00000 -0.00992 -0.00989 1.94945 A42 1.90630 -0.00407 0.00000 0.00555 0.00572 1.91202 A43 1.93052 0.00632 0.00000 -0.00694 -0.00759 1.92293 A44 1.91654 -0.00191 0.00000 0.00100 0.00122 1.91777 A45 1.88486 -0.00092 0.00000 0.00471 0.00485 1.88971 A46 1.92932 0.00119 0.00000 0.00464 0.00467 1.93399 A47 1.92874 -0.00569 0.00000 -0.00537 -0.00501 1.92373 A48 1.87246 0.00075 0.00000 0.00226 0.00216 1.87461 A49 1.81917 -0.00182 0.00000 -0.01011 -0.00987 1.80930 A50 2.35380 -0.00120 0.00000 -0.00452 -0.00480 2.34900 A51 2.07658 0.00369 0.00000 0.00970 0.00956 2.08613 A52 1.85754 -0.00028 0.00000 0.01698 0.01679 1.87434 A53 2.30076 -0.00202 0.00000 -0.01033 -0.01025 2.29051 A54 2.12415 0.00226 0.00000 -0.00634 -0.00626 2.11789 A55 1.91179 0.02489 0.00000 0.00209 0.00160 1.91340 D1 -1.28808 -0.00616 0.00000 -0.01613 -0.01568 -1.30376 D2 -2.91245 -0.00259 0.00000 0.02069 0.02075 -2.89170 D3 0.79081 -0.00571 0.00000 -0.01913 -0.01924 0.77157 D4 0.84495 -0.00109 0.00000 -0.02165 -0.02135 0.82360 D5 -0.77943 0.00247 0.00000 0.01517 0.01509 -0.76434 D6 2.92383 -0.00065 0.00000 -0.02465 -0.02490 2.89893 D7 2.91805 -0.00250 0.00000 -0.02666 -0.02635 2.89170 D8 1.29368 0.00106 0.00000 0.01016 0.01009 1.30377 D9 -1.28625 -0.00206 0.00000 -0.02966 -0.02990 -1.31615 D10 0.24598 -0.00364 0.00000 -0.00502 -0.00508 0.24091 D11 2.44041 0.00073 0.00000 0.01284 0.01269 2.45310 D12 -1.82315 0.00030 0.00000 0.01423 0.01409 -1.80906 D13 -1.88469 -0.00531 0.00000 0.00435 0.00441 -1.88028 D14 0.30974 -0.00095 0.00000 0.02222 0.02217 0.33191 D15 2.32937 -0.00137 0.00000 0.02360 0.02357 2.35294 D16 2.32582 -0.00286 0.00000 0.00582 0.00588 2.33170 D17 -1.76295 0.00150 0.00000 0.02368 0.02365 -1.73930 D18 0.25668 0.00108 0.00000 0.02507 0.02505 0.28173 D19 -0.70391 -0.01310 0.00000 -0.00972 -0.00938 -0.71329 D20 1.42010 -0.00666 0.00000 -0.00280 -0.00331 1.41679 D21 -2.98076 -0.01422 0.00000 -0.00059 0.00036 -2.98040 D22 1.32158 -0.00354 0.00000 -0.00498 -0.00487 1.31671 D23 -2.83760 0.00289 0.00000 0.00194 0.00120 -2.83640 D24 -0.95527 -0.00466 0.00000 0.00415 0.00487 -0.95040 D25 -2.82586 -0.00269 0.00000 -0.02113 -0.02084 -2.84670 D26 -0.70186 0.00375 0.00000 -0.01421 -0.01477 -0.71662 D27 1.18047 -0.00380 0.00000 -0.01200 -0.01109 1.16938 D28 -1.00284 0.00803 0.00000 0.04834 0.04807 -0.95477 D29 -3.13689 0.00362 0.00000 0.04644 0.04641 -3.09048 D30 1.10981 0.00429 0.00000 0.04053 0.04039 1.15020 D31 0.81929 0.00344 0.00000 0.04875 0.04853 0.86782 D32 -1.31476 -0.00097 0.00000 0.04685 0.04688 -1.26788 D33 2.93194 -0.00030 0.00000 0.04094 0.04086 2.97280 D34 2.70790 0.00233 0.00000 0.00729 0.00699 2.71489 D35 0.57384 -0.00208 0.00000 0.00539 0.00534 0.57919 D36 -1.46264 -0.00141 0.00000 -0.00052 -0.00068 -1.46332 D37 1.09406 0.00780 0.00000 0.00772 0.00730 1.10136 D38 -1.08317 0.00103 0.00000 -0.00795 -0.00816 -1.09133 D39 -3.08858 0.00093 0.00000 -0.01199 -0.01221 -3.10078 D40 2.94322 0.00484 0.00000 0.00354 0.00328 2.94650 D41 0.76599 -0.00193 0.00000 -0.01213 -0.01218 0.75381 D42 -1.23942 -0.00203 0.00000 -0.01617 -0.01623 -1.25565 D43 -1.05957 0.00889 0.00000 0.01927 0.01913 -1.04044 D44 3.04638 0.00211 0.00000 0.00360 0.00367 3.05005 D45 1.04098 0.00202 0.00000 -0.00044 -0.00038 1.04060 D46 -0.86218 0.00194 0.00000 0.01667 0.01657 -0.84560 D47 1.37289 0.00588 0.00000 0.01871 0.01808 1.39097 D48 -2.72368 0.00730 0.00000 0.01714 0.01708 -2.70660 D49 -2.94257 -0.00114 0.00000 0.01199 0.01208 -2.93048 D50 -0.70750 0.00279 0.00000 0.01403 0.01359 -0.69391 D51 1.47911 0.00421 0.00000 0.01247 0.01259 1.49171 D52 1.26973 -0.00212 0.00000 0.01541 0.01544 1.28517 D53 -2.77839 0.00182 0.00000 0.01745 0.01695 -2.76144 D54 -0.59178 0.00323 0.00000 0.01589 0.01595 -0.57582 D55 3.05693 -0.00095 0.00000 0.00320 0.00314 3.06007 D56 -1.21869 -0.00161 0.00000 -0.00252 -0.00251 -1.22120 D57 0.83825 -0.00391 0.00000 0.01028 0.01043 0.84868 D58 0.97708 -0.00189 0.00000 0.00934 0.00948 0.98656 D59 2.98465 -0.00254 0.00000 0.00361 0.00383 2.98848 D60 -1.24160 -0.00485 0.00000 0.01642 0.01677 -1.22483 D61 -0.92209 0.00323 0.00000 0.02034 0.02027 -0.90182 D62 1.08547 0.00257 0.00000 0.01461 0.01463 1.10010 D63 -3.14077 0.00027 0.00000 0.02742 0.02757 -3.11321 D64 -0.22833 -0.00210 0.00000 -0.00965 -0.00947 -0.23781 D65 -2.30229 0.00853 0.00000 0.01948 0.01928 -2.28301 D66 1.31375 0.01371 0.00000 -0.00245 -0.00227 1.31148 D67 1.44551 -0.00845 0.00000 0.00133 0.00167 1.44718 D68 -0.62845 0.00219 0.00000 0.03046 0.03042 -0.59803 D69 2.98760 0.00736 0.00000 0.00853 0.00887 2.99647 D70 -1.47203 -0.01498 0.00000 0.05055 0.05057 -1.42147 D71 2.73719 -0.00434 0.00000 0.07968 0.07932 2.81651 D72 0.07005 0.00083 0.00000 0.05775 0.05777 0.12782 D73 -1.74699 0.00341 0.00000 0.02187 0.02170 -1.72530 D74 1.68693 -0.00002 0.00000 0.04139 0.04103 1.72796 D75 -2.94616 -0.00598 0.00000 -0.00834 -0.00806 -2.95421 D76 0.48776 -0.00941 0.00000 0.01118 0.01128 0.49904 D77 -0.03943 0.00088 0.00000 -0.06023 -0.05952 -0.09895 D78 -2.88869 -0.00255 0.00000 -0.04070 -0.04019 -2.92888 D79 1.75223 -0.00030 0.00000 0.01039 0.01052 1.76276 D80 -1.34772 0.00079 0.00000 0.00130 0.00150 -1.34622 D81 -0.07505 -0.00133 0.00000 -0.03448 -0.03463 -0.10968 D82 3.10818 -0.00024 0.00000 -0.04356 -0.04365 3.06453 D83 -2.70790 -0.00015 0.00000 -0.05880 -0.05896 -2.76686 D84 0.47533 0.00094 0.00000 -0.06789 -0.06798 0.40734 D85 0.11667 -0.00022 0.00000 -0.03085 -0.03089 0.08578 D86 2.24323 0.00244 0.00000 -0.03113 -0.03133 2.21190 D87 -1.96974 0.00053 0.00000 -0.02879 -0.02889 -1.99863 D88 -2.10284 -0.00193 0.00000 -0.02377 -0.02365 -2.12649 D89 0.02372 0.00073 0.00000 -0.02406 -0.02410 -0.00038 D90 2.09394 -0.00118 0.00000 -0.02172 -0.02166 2.07229 D91 2.12216 -0.00048 0.00000 -0.02285 -0.02275 2.09941 D92 -2.03447 0.00218 0.00000 -0.02314 -0.02320 -2.05767 D93 0.03575 0.00027 0.00000 -0.02080 -0.02075 0.01500 D94 -0.01128 -0.00130 0.00000 0.03639 0.03683 0.02554 D95 2.89464 0.00066 0.00000 0.01844 0.01881 2.91345 D96 0.05022 0.00338 0.00000 -0.00442 -0.00438 0.04585 D97 -3.12784 0.00231 0.00000 0.00335 0.00337 -3.12446 Item Value Threshold Converged? Maximum Force 0.123094 0.000450 NO RMS Force 0.011678 0.000300 NO Maximum Displacement 0.226062 0.001800 NO RMS Displacement 0.030320 0.001200 NO Predicted change in Energy=-1.745849D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.085192 -1.267848 -0.043142 2 6 0 0.365876 -1.199704 0.322396 3 6 0 -0.606065 1.269733 0.043960 4 6 0 -1.665626 0.209219 -0.006045 5 1 0 -1.213582 -1.718702 -1.028957 6 1 0 -1.626526 -1.898111 0.679844 7 1 0 -2.362210 0.359922 -0.836433 8 1 0 -2.257256 0.335103 0.914026 9 6 0 0.898924 -0.193609 -2.110518 10 1 0 0.197352 -0.892130 -2.544834 11 6 0 0.590594 1.066331 -1.940168 12 1 0 -0.052230 1.574081 -2.652992 13 1 0 -0.944361 2.289896 -0.118919 14 1 0 0.956845 -2.083684 0.110941 15 6 0 0.266167 1.122473 1.261195 16 1 0 1.087793 1.840505 1.260018 17 1 0 -0.391983 1.399304 2.098396 18 6 0 0.782696 -0.354411 1.461828 19 1 0 1.869583 -0.374986 1.561226 20 1 0 0.358987 -0.784256 2.384243 21 6 0 2.084971 -0.554627 -1.326448 22 6 0 1.681611 1.700456 -1.143491 23 8 0 2.527334 0.718453 -0.763924 24 8 0 2.832480 -1.511342 -1.302820 25 8 0 1.865591 2.883103 -0.798873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497952 0.000000 3 C 2.583886 2.668392 0.000000 4 C 1.587453 2.493981 1.499954 0.000000 5 H 1.091597 2.142475 3.232796 2.228805 0.000000 6 H 1.101355 2.141310 3.388351 2.216486 1.767120 7 H 2.215789 3.349295 2.164924 1.094297 2.382664 8 H 2.204395 3.096204 2.087338 1.101092 3.013727 9 C 3.060188 2.686157 3.008012 3.341855 2.821057 10 H 2.836290 2.888600 3.467129 3.336031 2.229762 11 C 3.443161 3.210080 2.325968 3.092896 3.441186 12 H 3.994357 4.089209 2.770001 3.387067 3.850798 13 H 3.561337 3.753503 1.087063 2.205036 4.119406 14 H 2.204369 1.084149 3.700349 3.485462 2.478574 15 C 3.039918 2.506749 1.504704 2.484302 3.937858 16 H 4.010231 3.262387 2.161882 3.441705 4.817020 17 H 3.490047 3.237803 2.069620 2.732607 4.491918 18 C 2.566770 1.478704 2.564537 2.909744 3.471372 19 H 3.478778 2.115654 3.337069 3.910925 4.245059 20 H 2.865609 2.103297 3.259927 3.286264 3.872480 21 C 3.493636 2.467812 3.528169 4.048938 3.510558 22 C 4.204378 3.505839 2.613240 3.836870 4.481729 23 O 4.185124 3.087283 3.282495 4.291226 4.472630 24 O 4.122406 2.970283 4.622963 4.987476 4.060618 25 O 5.148655 4.491737 3.069595 4.499748 5.541737 6 7 8 9 10 6 H 0.000000 7 H 2.817630 0.000000 8 H 2.332360 1.753778 0.000000 9 C 4.131506 3.544670 4.403280 0.000000 10 H 3.838890 3.322293 4.415304 1.081094 0.000000 11 C 4.535196 3.230526 4.097727 1.308257 2.087063 12 H 5.063824 3.179635 4.372736 2.079351 2.481166 13 H 4.317727 2.499985 2.571358 3.678582 4.160993 14 H 2.651772 4.229049 4.101941 2.917296 3.008283 15 C 3.611673 3.448173 2.666109 3.674357 4.306880 16 H 4.656326 4.299972 3.684467 3.941295 4.768341 17 H 3.795962 3.684472 2.452448 4.681749 5.211292 18 C 2.966287 3.960140 3.164936 3.577852 4.084741 19 H 3.914015 4.919038 4.237203 3.802207 4.463577 20 H 2.843925 4.368846 3.203003 4.565443 4.932906 21 C 4.427795 4.566611 4.966515 1.466903 2.271888 22 C 5.217088 4.271277 4.648896 2.266103 3.299740 23 O 5.117170 4.903208 5.084759 2.301497 3.345808 24 O 4.895230 5.541115 5.850570 2.475365 2.978241 25 O 6.102581 4.923633 5.140447 3.481525 4.481494 11 12 13 14 15 11 C 0.000000 12 H 1.085887 0.000000 13 H 2.677712 2.780254 0.000000 14 H 3.776743 4.694337 4.774476 0.000000 15 C 3.218250 3.952997 2.175538 3.475567 0.000000 16 H 3.329826 4.084395 2.496612 4.091062 1.091165 17 H 4.169692 4.766725 2.452501 4.230901 1.100319 18 C 3.691746 4.620381 3.531833 2.201275 1.577416 19 H 3.996620 5.025123 4.224069 2.419931 2.214350 20 H 4.709442 5.577149 4.173122 2.685861 2.214829 21 C 2.288519 3.295261 4.327388 2.382598 3.580029 22 C 1.492356 2.302340 2.879743 4.051987 2.849572 23 O 2.292495 3.309807 3.864988 3.329234 3.062224 24 O 3.475150 4.434451 5.487764 2.417499 4.482981 25 O 2.495763 2.971419 2.951282 5.130552 3.146722 16 17 18 19 20 16 H 0.000000 17 H 1.757064 0.000000 18 C 2.225189 2.204678 0.000000 19 H 2.368612 2.924267 1.091617 0.000000 20 H 2.946932 2.326714 1.102336 1.768264 0.000000 21 C 3.663444 4.656469 3.083909 2.901262 4.098900 22 C 2.479736 3.860093 3.437763 3.414423 4.513096 23 O 2.725366 4.144737 3.024694 2.652276 4.107410 24 O 4.565845 5.517000 3.630893 3.228193 4.499028 25 O 2.435368 3.961372 4.094500 4.023087 5.084448 21 22 23 24 25 21 C 0.000000 22 C 2.298166 0.000000 23 O 1.460428 1.350425 0.000000 24 O 1.214345 3.415484 2.314197 0.000000 25 O 3.484889 1.245498 2.263810 4.527691 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138668 -1.032957 -0.591901 2 6 0 -1.093481 -1.239991 0.460991 3 6 0 -1.116062 1.320607 -0.289438 4 6 0 -2.251137 0.526775 -0.865021 5 1 0 -1.881113 -1.576521 -1.502827 6 1 0 -3.108409 -1.419675 -0.241139 7 1 0 -2.383940 0.711972 -1.935325 8 1 0 -3.160469 0.908251 -0.375127 9 6 0 0.805559 -0.726808 -1.368141 10 1 0 0.251438 -1.304720 -2.094593 11 6 0 0.796967 0.581290 -1.386643 12 1 0 0.745125 1.115345 -2.330702 13 1 0 -1.049393 2.357666 -0.608449 14 1 0 -0.730983 -2.254119 0.585568 15 6 0 -1.025788 1.153397 1.203220 16 1 0 -0.153461 1.662742 1.615839 17 1 0 -1.910161 1.683813 1.586946 18 6 0 -1.082820 -0.358816 1.648418 19 1 0 -0.233362 -0.607262 2.287420 20 1 0 -1.999767 -0.550647 2.229411 21 6 0 1.312664 -1.230541 -0.087164 22 6 0 1.480454 1.060641 -0.149632 23 8 0 1.739527 -0.022623 0.613958 24 8 0 1.671051 -2.317041 0.319910 25 8 0 1.775467 2.208611 0.232987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1026367 0.8884285 0.7016443 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 849.0140427239 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 0.008716 0.008663 -0.015962 Ang= 2.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.784910741 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0091 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 0.007215817 0.017279663 0.003630783 2 6 -0.003181966 -0.029542104 -0.008882345 3 6 -0.006344758 0.007988612 -0.007662812 4 6 -0.006156117 -0.003681272 -0.008564476 5 1 -0.001286505 -0.002589254 0.001335229 6 1 -0.001021489 0.001531056 0.000480022 7 1 0.000015220 0.001346194 -0.000256256 8 1 -0.000112190 -0.002252845 0.000685444 9 6 0.008900087 -0.113077123 0.029564423 10 1 0.010990280 -0.007624922 -0.008730623 11 6 -0.029840350 0.106231236 0.039049130 12 1 -0.000928117 0.008801750 0.008756329 13 1 0.002984288 0.000536872 -0.007420277 14 1 0.002516970 0.001447472 -0.002798794 15 6 0.002757231 0.000955566 -0.004912580 16 1 -0.000140824 0.001136489 -0.000100619 17 1 0.000915634 -0.001742926 0.001402211 18 6 0.001926994 0.004900978 -0.006197241 19 1 0.000242469 -0.000416123 0.001647119 20 1 -0.000574350 0.001185560 0.000094087 21 6 0.019411373 0.001052251 -0.024052342 22 6 0.009080153 0.059476024 -0.001158095 23 8 0.001974298 -0.014527021 0.003478594 24 8 -0.008645740 0.004849290 0.005619325 25 8 -0.010698407 -0.043265423 -0.015006238 ------------------------------------------------------------------- Cartesian Forces: Max 0.113077123 RMS 0.022157551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102024194 RMS 0.009877732 Search for a saddle point. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05266 -0.01514 -0.00696 0.00432 0.00525 Eigenvalues --- 0.00849 0.00908 0.01240 0.01524 0.01987 Eigenvalues --- 0.02376 0.02594 0.02982 0.03103 0.03647 Eigenvalues --- 0.03714 0.03977 0.04244 0.04312 0.04478 Eigenvalues --- 0.04668 0.04714 0.05021 0.05287 0.05665 Eigenvalues --- 0.05845 0.06322 0.06402 0.06568 0.06880 Eigenvalues --- 0.07064 0.07627 0.07736 0.07961 0.08773 Eigenvalues --- 0.09523 0.10659 0.11591 0.12639 0.13645 Eigenvalues --- 0.15681 0.16366 0.17019 0.18144 0.21902 Eigenvalues --- 0.24202 0.24735 0.25415 0.27464 0.27976 Eigenvalues --- 0.28209 0.28252 0.28318 0.28393 0.28760 Eigenvalues --- 0.29181 0.29268 0.29335 0.29501 0.29551 Eigenvalues --- 0.29955 0.30192 0.30998 0.33535 0.33964 Eigenvalues --- 0.42987 0.46817 0.59260 4.60510 Eigenvectors required to have negative eigenvalues: R9 R27 D70 R5 A33 1 0.48833 0.27285 0.20933 0.20407 -0.18267 A32 D66 D35 D36 A27 1 0.16730 -0.15932 0.15382 0.15197 -0.14688 RFO step: Lambda0=2.426115461D-02 Lambda=-2.49666938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03200481 RMS(Int)= 0.00125834 Iteration 2 RMS(Cart)= 0.00185468 RMS(Int)= 0.00037312 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00037312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83072 0.00121 0.00000 -0.00739 -0.00772 2.82300 R2 2.99985 0.00934 0.00000 -0.00517 -0.00543 2.99442 R3 2.06282 0.00002 0.00000 -0.00023 -0.00023 2.06259 R4 2.08126 -0.00006 0.00000 -0.00003 -0.00003 2.08122 R5 5.07610 -0.01409 0.00000 0.12461 0.12447 5.20057 R6 2.04874 0.00073 0.00000 -0.00202 -0.00202 2.04672 R7 2.79435 0.00319 0.00000 -0.00053 -0.00061 2.79373 R8 2.83450 0.00744 0.00000 -0.00960 -0.00951 2.82499 R9 4.39544 -0.02302 0.00000 0.21528 0.21571 4.61115 R10 2.05425 0.00069 0.00000 -0.00078 -0.00078 2.05347 R11 2.84348 0.00051 0.00000 -0.01147 -0.01149 2.83198 R12 2.06792 0.00038 0.00000 -0.00151 -0.00151 2.06641 R13 2.08076 0.00037 0.00000 0.00212 0.00212 2.08288 R14 2.04297 0.00129 0.00000 0.00181 0.00181 2.04478 R15 2.47225 0.10202 0.00000 0.01546 0.01636 2.48860 R16 2.77205 -0.00719 0.00000 -0.03164 -0.03167 2.74037 R17 2.05203 -0.00109 0.00000 -0.00730 -0.00730 2.04473 R18 2.82014 -0.00758 0.00000 -0.01002 -0.00961 2.81053 R19 2.06200 0.00064 0.00000 0.00107 0.00107 2.06307 R20 2.07930 0.00008 0.00000 0.00148 0.00148 2.08078 R21 2.98088 0.00585 0.00000 0.01222 0.01211 2.99300 R22 2.06286 0.00039 0.00000 -0.00175 -0.00175 2.06110 R23 2.08311 -0.00016 0.00000 -0.00083 -0.00083 2.08228 R24 2.75981 0.00743 0.00000 -0.04513 -0.04572 2.71409 R25 2.29478 -0.00903 0.00000 -0.00806 -0.00806 2.28672 R26 2.55193 0.02153 0.00000 0.08653 0.08622 2.63815 R27 2.35365 -0.04681 0.00000 -0.01105 -0.01105 2.34260 A1 1.88196 0.00740 0.00000 0.02366 0.02322 1.90518 A2 1.93168 -0.00330 0.00000 -0.00972 -0.00957 1.92211 A3 1.91981 -0.00027 0.00000 -0.00162 -0.00153 1.91829 A4 1.94164 0.00147 0.00000 -0.00932 -0.00925 1.93239 A5 1.91496 -0.00618 0.00000 -0.00289 -0.00274 1.91222 A6 1.87410 0.00067 0.00000 -0.00046 -0.00058 1.87352 A7 1.55905 -0.00038 0.00000 0.01945 0.01942 1.57846 A8 2.03013 0.00784 0.00000 0.01420 0.01409 2.04422 A9 2.07956 -0.00790 0.00000 0.00650 0.00668 2.08624 A10 1.59137 -0.00202 0.00000 -0.03348 -0.03317 1.55819 A11 2.01293 0.00095 0.00000 -0.03516 -0.03567 1.97726 A12 2.05188 0.00171 0.00000 0.00630 0.00474 2.05662 A13 1.84747 0.00292 0.00000 0.00108 0.00096 1.84843 A14 2.02494 0.00355 0.00000 0.00835 0.00756 2.03250 A15 1.94685 -0.00405 0.00000 0.00808 0.00823 1.95508 A16 1.68541 -0.00526 0.00000 -0.04318 -0.04266 1.64275 A17 1.96414 -0.00082 0.00000 -0.00928 -0.00952 1.95462 A18 1.97517 0.00351 0.00000 0.02523 0.02462 1.99980 A19 1.98271 0.00165 0.00000 -0.00418 -0.00437 1.97833 A20 1.92107 0.00314 0.00000 0.00504 0.00491 1.92599 A21 1.89902 -0.00497 0.00000 -0.00981 -0.00962 1.88940 A22 1.95799 -0.00060 0.00000 0.00829 0.00838 1.96637 A23 1.84509 -0.00017 0.00000 -0.00337 -0.00343 1.84166 A24 1.85074 0.00049 0.00000 0.00345 0.00345 1.85420 A25 1.56388 -0.00213 0.00000 -0.01768 -0.01713 1.54674 A26 1.76808 -0.00671 0.00000 0.02786 0.02748 1.79556 A27 1.14192 0.01374 0.00000 0.00430 0.00375 1.14567 A28 2.11955 0.00623 0.00000 -0.00756 -0.00787 2.11168 A29 2.19003 0.00310 0.00000 -0.01486 -0.01501 2.17502 A30 1.93690 -0.00750 0.00000 0.02570 0.02609 1.96298 A31 1.89288 -0.00561 0.00000 -0.03428 -0.03463 1.85826 A32 1.78699 -0.00820 0.00000 -0.00134 -0.00087 1.78612 A33 1.45411 0.01567 0.00000 -0.04654 -0.04697 1.40714 A34 2.09944 0.01015 0.00000 0.03880 0.03831 2.13775 A35 1.88224 -0.00894 0.00000 -0.01063 -0.01177 1.87047 A36 2.19510 -0.00247 0.00000 0.00691 0.00560 2.20069 A37 1.95111 -0.00193 0.00000 -0.00215 -0.00219 1.94891 A38 1.81745 0.00009 0.00000 -0.00061 -0.00027 1.81718 A39 1.96528 0.00411 0.00000 0.01074 0.01033 1.97562 A40 1.86049 0.00066 0.00000 0.00200 0.00192 1.86240 A41 1.94945 0.00090 0.00000 -0.00332 -0.00327 1.94618 A42 1.91202 -0.00423 0.00000 -0.00718 -0.00699 1.90503 A43 1.92293 0.00673 0.00000 0.00221 0.00164 1.92457 A44 1.91777 -0.00195 0.00000 -0.00295 -0.00255 1.91521 A45 1.88971 -0.00125 0.00000 0.00721 0.00716 1.89688 A46 1.93399 0.00039 0.00000 -0.00309 -0.00338 1.93062 A47 1.92373 -0.00499 0.00000 -0.00481 -0.00422 1.91951 A48 1.87461 0.00083 0.00000 0.00162 0.00152 1.87614 A49 1.80930 0.00004 0.00000 0.00609 0.00589 1.81519 A50 2.34900 0.00204 0.00000 0.00919 0.00908 2.35808 A51 2.08613 -0.00111 0.00000 -0.00731 -0.00743 2.07870 A52 1.87434 -0.00319 0.00000 -0.01712 -0.01652 1.85781 A53 2.29051 -0.00372 0.00000 -0.01147 -0.01181 2.27870 A54 2.11789 0.00687 0.00000 0.02899 0.02865 2.14654 A55 1.91340 0.01962 0.00000 0.00082 0.00041 1.91381 D1 -1.30376 -0.00439 0.00000 0.00028 0.00081 -1.30296 D2 -2.89170 -0.00192 0.00000 0.02806 0.02818 -2.86352 D3 0.77157 -0.00583 0.00000 -0.02712 -0.02713 0.74444 D4 0.82360 0.00017 0.00000 -0.00192 -0.00162 0.82197 D5 -0.76434 0.00264 0.00000 0.02586 0.02575 -0.73859 D6 2.89893 -0.00127 0.00000 -0.02931 -0.02956 2.86937 D7 2.89170 -0.00121 0.00000 -0.00952 -0.00914 2.88256 D8 1.30377 0.00126 0.00000 0.01826 0.01823 1.32200 D9 -1.31615 -0.00265 0.00000 -0.03691 -0.03707 -1.35323 D10 0.24091 -0.00258 0.00000 -0.00651 -0.00655 0.23435 D11 2.45310 0.00047 0.00000 0.00547 0.00532 2.45841 D12 -1.80906 -0.00004 0.00000 0.00682 0.00667 -1.80239 D13 -1.88028 -0.00424 0.00000 -0.00420 -0.00407 -1.88435 D14 0.33191 -0.00119 0.00000 0.00778 0.00780 0.33971 D15 2.35294 -0.00170 0.00000 0.00912 0.00915 2.36209 D16 2.33170 -0.00204 0.00000 0.00400 0.00404 2.33574 D17 -1.73930 0.00101 0.00000 0.01598 0.01591 -1.72338 D18 0.28173 0.00050 0.00000 0.01733 0.01727 0.29900 D19 -0.71329 -0.01112 0.00000 -0.04872 -0.04879 -0.76207 D20 1.41679 -0.00600 0.00000 -0.05731 -0.05789 1.35889 D21 -2.98040 -0.01064 0.00000 -0.04033 -0.04011 -3.02050 D22 1.31671 -0.00328 0.00000 -0.03409 -0.03462 1.28209 D23 -2.83640 0.00184 0.00000 -0.04268 -0.04372 -2.88012 D24 -0.95040 -0.00280 0.00000 -0.02570 -0.02594 -0.97633 D25 -2.84670 -0.00216 0.00000 -0.05689 -0.05657 -2.90327 D26 -0.71662 0.00296 0.00000 -0.06547 -0.06568 -0.78230 D27 1.16938 -0.00168 0.00000 -0.04849 -0.04789 1.12149 D28 -0.95477 0.00708 0.00000 0.05345 0.05311 -0.90167 D29 -3.09048 0.00344 0.00000 0.05782 0.05794 -3.03254 D30 1.15020 0.00425 0.00000 0.05338 0.05341 1.20361 D31 0.86782 0.00226 0.00000 0.05846 0.05755 0.92537 D32 -1.26788 -0.00138 0.00000 0.06284 0.06239 -1.20550 D33 2.97280 -0.00057 0.00000 0.05839 0.05786 3.03065 D34 2.71489 0.00138 0.00000 -0.00473 -0.00534 2.70955 D35 0.57919 -0.00226 0.00000 -0.00035 -0.00051 0.57868 D36 -1.46332 -0.00145 0.00000 -0.00480 -0.00504 -1.46835 D37 1.10136 0.00595 0.00000 0.01513 0.01467 1.11603 D38 -1.09133 0.00083 0.00000 0.00480 0.00456 -1.08677 D39 -3.10078 0.00066 0.00000 -0.00152 -0.00177 -3.10255 D40 2.94650 0.00293 0.00000 -0.03218 -0.03242 2.91408 D41 0.75381 -0.00219 0.00000 -0.04251 -0.04253 0.71128 D42 -1.25565 -0.00237 0.00000 -0.04883 -0.04886 -1.30451 D43 -1.04044 0.00745 0.00000 0.02103 0.02086 -1.01959 D44 3.05005 0.00233 0.00000 0.01070 0.01075 3.06080 D45 1.04060 0.00215 0.00000 0.00439 0.00442 1.04501 D46 -0.84560 0.00132 0.00000 -0.04806 -0.04768 -0.89329 D47 1.39097 0.00542 0.00000 -0.02144 -0.02163 1.36933 D48 -2.70660 0.00571 0.00000 -0.02305 -0.02381 -2.73041 D49 -2.93048 -0.00131 0.00000 -0.04051 -0.03991 -2.97039 D50 -0.69391 0.00278 0.00000 -0.01388 -0.01386 -0.70777 D51 1.49171 0.00308 0.00000 -0.01549 -0.01604 1.47567 D52 1.28517 -0.00222 0.00000 -0.04289 -0.04255 1.24262 D53 -2.76144 0.00188 0.00000 -0.01626 -0.01650 -2.77794 D54 -0.57582 0.00217 0.00000 -0.01787 -0.01867 -0.59450 D55 3.06007 -0.00130 0.00000 0.00715 0.00688 3.06695 D56 -1.22120 -0.00136 0.00000 0.00817 0.00797 -1.21323 D57 0.84868 -0.00426 0.00000 0.00470 0.00473 0.85341 D58 0.98656 -0.00168 0.00000 0.00649 0.00648 0.99304 D59 2.98848 -0.00174 0.00000 0.00751 0.00756 2.99604 D60 -1.22483 -0.00464 0.00000 0.00404 0.00433 -1.22051 D61 -0.90182 0.00325 0.00000 0.05054 0.05068 -0.85114 D62 1.10010 0.00319 0.00000 0.05156 0.05177 1.15187 D63 -3.11321 0.00029 0.00000 0.04809 0.04853 -3.06468 D64 -0.23781 -0.00113 0.00000 0.04719 0.04640 -0.19140 D65 -2.28301 0.00767 0.00000 0.05118 0.05140 -2.23161 D66 1.31148 0.01142 0.00000 -0.01828 -0.01867 1.29281 D67 1.44718 -0.00628 0.00000 0.04166 0.04097 1.48815 D68 -0.59803 0.00251 0.00000 0.04564 0.04597 -0.55206 D69 2.99647 0.00626 0.00000 -0.02382 -0.02410 2.97236 D70 -1.42147 -0.01319 0.00000 0.03178 0.03105 -1.39042 D71 2.81651 -0.00440 0.00000 0.03577 0.03604 2.85256 D72 0.12782 -0.00064 0.00000 -0.03370 -0.03403 0.09379 D73 -1.72530 0.00241 0.00000 -0.00300 -0.00260 -1.72789 D74 1.72796 -0.00104 0.00000 -0.03264 -0.03233 1.69563 D75 -2.95421 -0.00488 0.00000 0.00740 0.00737 -2.94684 D76 0.49904 -0.00833 0.00000 -0.02224 -0.02236 0.47668 D77 -0.09895 0.00286 0.00000 0.01955 0.01944 -0.07951 D78 -2.92888 -0.00059 0.00000 -0.01009 -0.01030 -2.93918 D79 1.76276 -0.00107 0.00000 -0.01060 -0.01064 1.75212 D80 -1.34622 0.00012 0.00000 -0.02592 -0.02576 -1.37198 D81 -0.10968 -0.00008 0.00000 0.03918 0.03859 -0.07108 D82 3.06453 0.00111 0.00000 0.02386 0.02347 3.08800 D83 -2.76686 -0.00008 0.00000 -0.04524 -0.04525 -2.81212 D84 0.40734 0.00111 0.00000 -0.06056 -0.06038 0.34696 D85 0.08578 -0.00010 0.00000 -0.02841 -0.02876 0.05702 D86 2.21190 0.00224 0.00000 -0.03270 -0.03312 2.17877 D87 -1.99863 0.00034 0.00000 -0.03569 -0.03600 -2.03463 D88 -2.12649 -0.00155 0.00000 -0.03147 -0.03148 -2.15797 D89 -0.00038 0.00079 0.00000 -0.03576 -0.03584 -0.03621 D90 2.07229 -0.00111 0.00000 -0.03876 -0.03872 2.03357 D91 2.09941 -0.00022 0.00000 -0.02734 -0.02744 2.07197 D92 -2.05767 0.00212 0.00000 -0.03163 -0.03180 -2.08946 D93 0.01500 0.00022 0.00000 -0.03462 -0.03468 -0.01968 D94 0.02554 -0.00169 0.00000 0.00402 0.00426 0.02980 D95 2.91345 0.00177 0.00000 0.03129 0.03129 2.94474 D96 0.04585 0.00362 0.00000 -0.02359 -0.02384 0.02201 D97 -3.12446 0.00236 0.00000 -0.01090 -0.01096 -3.13542 Item Value Threshold Converged? Maximum Force 0.102024 0.000450 NO RMS Force 0.009878 0.000300 NO Maximum Displacement 0.147853 0.001800 NO RMS Displacement 0.032874 0.001200 NO Predicted change in Energy=-1.408941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110945 -1.255088 -0.022178 2 6 0 0.337959 -1.225659 0.340391 3 6 0 -0.622970 1.269976 0.074667 4 6 0 -1.686272 0.220904 0.014467 5 1 0 -1.241547 -1.695950 -1.012080 6 1 0 -1.663811 -1.884236 0.692982 7 1 0 -2.385896 0.376962 -0.811313 8 1 0 -2.271348 0.340510 0.940886 9 6 0 0.957762 -0.191509 -2.133473 10 1 0 0.275593 -0.906455 -2.574302 11 6 0 0.625749 1.077142 -2.012838 12 1 0 -0.024617 1.577243 -2.718317 13 1 0 -0.939434 2.291571 -0.117695 14 1 0 0.924043 -2.105335 0.104312 15 6 0 0.260383 1.106411 1.274167 16 1 0 1.079253 1.828442 1.273124 17 1 0 -0.389783 1.366364 2.123951 18 6 0 0.791753 -0.373957 1.460339 19 1 0 1.880993 -0.386980 1.515024 20 1 0 0.407692 -0.796097 2.402928 21 6 0 2.110132 -0.542058 -1.325964 22 6 0 1.664584 1.724427 -1.167964 23 8 0 2.530789 0.708775 -0.759191 24 8 0 2.848424 -1.498194 -1.255131 25 8 0 1.803287 2.907958 -0.826283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493869 0.000000 3 C 2.573606 2.687412 0.000000 4 C 1.584581 2.509239 1.494920 0.000000 5 H 1.091477 2.131945 3.218753 2.219439 0.000000 6 H 1.101336 2.136616 3.378567 2.211900 1.766634 7 H 2.216263 3.363659 2.165720 1.093500 2.376301 8 H 2.195441 3.101929 2.081200 1.102212 3.003621 9 C 3.141387 2.752022 3.083915 3.431420 2.890990 10 H 2.925298 2.932783 3.544193 3.438252 2.316366 11 C 3.523936 3.305056 2.440115 3.191951 3.489749 12 H 4.058493 4.164542 2.872837 3.474026 3.886637 13 H 3.552088 3.769945 1.086651 2.205197 4.097746 14 H 2.209094 1.083078 3.713065 3.497600 2.470568 15 C 3.022867 2.513265 1.498622 2.482022 3.916114 16 H 3.997866 3.278268 2.155399 3.437517 4.798918 17 H 3.463806 3.229439 2.064760 2.728165 4.465194 18 C 2.567977 1.478381 2.573722 2.930019 3.463356 19 H 3.473945 2.112841 3.330159 3.917470 4.224916 20 H 2.897942 2.107948 3.278981 3.335224 3.897692 21 C 3.547338 2.526786 3.565821 4.097750 3.558615 22 C 4.230118 3.569044 2.642642 3.858362 4.490977 23 O 4.202638 3.124038 3.310054 4.315109 4.480756 24 O 4.154019 2.987039 4.634836 5.013048 4.101956 25 O 5.144928 4.538183 3.062910 4.483764 5.522817 6 7 8 9 10 6 H 0.000000 7 H 2.810218 0.000000 8 H 2.319494 1.756318 0.000000 9 C 4.210323 3.640235 4.490198 0.000000 10 H 3.923326 3.440757 4.516456 1.082050 0.000000 11 C 4.618799 3.317216 4.202414 1.316912 2.091054 12 H 5.128913 3.263889 4.468453 2.106084 2.505917 13 H 4.315007 2.497816 2.588673 3.718656 4.211720 14 H 2.663157 4.237436 4.110054 2.944750 3.005457 15 C 3.603369 3.447335 2.665961 3.712539 4.343107 16 H 4.652412 4.296386 3.681148 3.962306 4.788342 17 H 3.773224 3.684991 2.447919 4.729536 5.261370 18 C 2.983215 3.977655 3.187928 3.602268 4.102232 19 H 3.934865 4.919532 4.254505 3.768568 4.423771 20 H 2.898118 4.417188 3.256793 4.609451 4.980205 21 C 4.485558 4.617763 5.011478 1.450143 2.248704 22 C 5.250122 4.283603 4.674830 2.258898 3.290688 23 O 5.140737 4.928145 5.107485 2.274550 3.315043 24 O 4.929953 5.577750 5.866464 2.460390 2.951242 25 O 6.106886 4.894427 5.130042 3.468480 4.465330 11 12 13 14 15 11 C 0.000000 12 H 1.082025 0.000000 13 H 2.741570 2.847875 0.000000 14 H 3.833988 4.735881 4.780651 0.000000 15 C 3.307378 4.030240 2.186652 3.481999 0.000000 16 H 3.401127 4.148883 2.494787 4.106680 1.091732 17 H 4.269423 4.860594 2.486584 4.225846 1.101102 18 C 3.767785 4.683461 3.548555 2.203176 1.583825 19 H 4.020584 5.040902 4.218438 2.420456 2.216890 20 H 4.801620 5.660987 4.207372 2.695247 2.217056 21 C 2.301520 3.314700 4.334654 2.428237 3.591615 22 C 1.487269 2.297533 2.864547 4.102946 2.884047 23 O 2.310087 3.335043 3.867714 3.353578 3.073662 24 O 3.485220 4.455737 5.477587 2.433094 4.458618 25 O 2.479193 2.948191 2.899060 5.174185 3.168283 16 17 18 19 20 16 H 0.000000 17 H 1.759400 0.000000 18 C 2.228961 2.205703 0.000000 19 H 2.368417 2.932820 1.090689 0.000000 20 H 2.935244 2.321645 1.101898 1.768153 0.000000 21 C 3.665685 4.668358 3.087049 2.854430 4.107003 22 C 2.512438 3.896837 3.474626 3.421009 4.547976 23 O 2.736954 4.156281 3.020408 2.606716 4.095262 24 O 4.537461 5.487247 3.587142 3.137592 4.453258 25 O 2.469229 3.986220 4.125871 4.042818 5.108377 21 22 23 24 25 21 C 0.000000 22 C 2.315261 0.000000 23 O 1.436233 1.396051 0.000000 24 O 1.210078 3.434293 2.284198 0.000000 25 O 3.499492 1.239649 2.317363 4.548671 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.152245 -1.000161 -0.656359 2 6 0 -1.132978 -1.278993 0.399572 3 6 0 -1.143932 1.330963 -0.240891 4 6 0 -2.262065 0.565754 -0.872571 5 1 0 -1.875868 -1.499934 -1.586502 6 1 0 -3.131123 -1.399317 -0.347467 7 1 0 -2.382479 0.795451 -1.934871 8 1 0 -3.179653 0.919508 -0.374815 9 6 0 0.891510 -0.692167 -1.369808 10 1 0 0.365783 -1.266372 -2.121295 11 6 0 0.886168 0.624479 -1.395766 12 1 0 0.835015 1.187312 -2.318468 13 1 0 -1.042959 2.372101 -0.535247 14 1 0 -0.759232 -2.293126 0.469630 15 6 0 -1.062183 1.089960 1.235965 16 1 0 -0.199495 1.591320 1.679005 17 1 0 -1.958437 1.586559 1.639131 18 6 0 -1.101903 -0.445959 1.620514 19 1 0 -0.235075 -0.712704 2.226368 20 1 0 -2.002462 -0.661379 2.217812 21 6 0 1.343828 -1.219609 -0.096966 22 6 0 1.484893 1.091265 -0.116857 23 8 0 1.729600 -0.052314 0.645576 24 8 0 1.668679 -2.311193 0.311941 25 8 0 1.734148 2.236931 0.285699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0933495 0.8754059 0.6927126 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 845.1501648253 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 -0.014837 0.008203 -0.002819 Ang= -1.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.783209603 A.U. after 16 cycles NFock= 16 Conv=0.29D-08 -V/T= 2.0091 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 0.007401036 0.012485925 0.000746720 2 6 -0.003060336 -0.024355805 -0.005084230 3 6 -0.008745327 0.009830400 -0.004366373 4 6 -0.003946205 -0.002424431 -0.005918679 5 1 -0.001437481 -0.003369565 0.000824585 6 1 -0.001293861 0.001455282 0.000278625 7 1 0.000070992 0.001340894 -0.000522420 8 1 -0.000413934 -0.001894727 0.000339922 9 6 -0.009279022 -0.098158129 0.019028324 10 1 0.010772992 -0.007190265 -0.008789497 11 6 -0.017822061 0.082075569 0.035291918 12 1 -0.002583181 0.007792570 0.007053402 13 1 0.004043418 0.000446405 -0.006785896 14 1 0.002679146 0.001459803 -0.003905903 15 6 0.003598011 0.001756236 -0.004524436 16 1 -0.000396369 0.000957931 0.000189619 17 1 0.001089323 -0.001852242 0.001564876 18 6 0.000277375 0.004362467 -0.007621560 19 1 0.000996246 -0.000724173 0.001890210 20 1 -0.000726287 0.001440310 0.000287740 21 6 0.020631189 0.009746273 -0.015721668 22 6 0.011536745 0.040466500 0.000277128 23 8 -0.007559762 0.013217469 0.002922173 24 8 -0.003760758 -0.005268766 0.003484640 25 8 -0.002071889 -0.043595933 -0.010939220 ------------------------------------------------------------------- Cartesian Forces: Max 0.098158129 RMS 0.018232377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082417941 RMS 0.008302147 Search for a saddle point. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04367 -0.01593 -0.00758 0.00405 0.00529 Eigenvalues --- 0.00880 0.00906 0.01178 0.01504 0.01973 Eigenvalues --- 0.02445 0.02607 0.02996 0.03087 0.03653 Eigenvalues --- 0.03750 0.03978 0.04263 0.04339 0.04602 Eigenvalues --- 0.04679 0.04814 0.05091 0.05302 0.05687 Eigenvalues --- 0.05847 0.06325 0.06448 0.06604 0.07032 Eigenvalues --- 0.07092 0.07645 0.07757 0.08093 0.08928 Eigenvalues --- 0.09526 0.10685 0.11539 0.12646 0.13602 Eigenvalues --- 0.15664 0.16702 0.17920 0.18870 0.22578 Eigenvalues --- 0.24203 0.24803 0.25425 0.27457 0.27991 Eigenvalues --- 0.28206 0.28250 0.28319 0.28397 0.28758 Eigenvalues --- 0.29180 0.29260 0.29335 0.29501 0.29545 Eigenvalues --- 0.29949 0.30165 0.30958 0.33603 0.34181 Eigenvalues --- 0.42987 0.46778 0.59368 4.60658 Eigenvectors required to have negative eigenvalues: R9 R27 D70 A32 D36 1 -0.39584 -0.26344 -0.19542 -0.18453 -0.18328 D35 D34 D41 D66 A27 1 -0.18084 -0.17507 -0.16726 0.16674 0.16452 RFO step: Lambda0=2.397780606D-02 Lambda=-2.08978426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.03509388 RMS(Int)= 0.00317134 Iteration 2 RMS(Cart)= 0.00515819 RMS(Int)= 0.00020658 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00020654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82300 0.00145 0.00000 -0.00818 -0.00831 2.81469 R2 2.99442 0.01007 0.00000 0.00284 0.00257 2.99700 R3 2.06259 0.00079 0.00000 0.00229 0.00229 2.06488 R4 2.08122 0.00000 0.00000 0.00084 0.00084 2.08207 R5 5.20057 -0.01240 0.00000 0.10978 0.10982 5.31038 R6 2.04672 0.00111 0.00000 0.00102 0.00102 2.04774 R7 2.79373 0.00223 0.00000 -0.00089 -0.00103 2.79270 R8 2.82499 0.00635 0.00000 -0.00780 -0.00792 2.81707 R9 4.61115 -0.01918 0.00000 0.24515 0.24522 4.85637 R10 2.05347 0.00044 0.00000 -0.00005 -0.00005 2.05342 R11 2.83198 -0.00001 0.00000 -0.00938 -0.00918 2.82281 R12 2.06641 0.00055 0.00000 0.00022 0.00022 2.06663 R13 2.08288 0.00030 0.00000 0.00133 0.00133 2.08421 R14 2.04478 0.00154 0.00000 0.00019 0.00019 2.04497 R15 2.48860 0.08242 0.00000 0.00968 0.01029 2.49889 R16 2.74037 0.00140 0.00000 0.05405 0.05409 2.79446 R17 2.04473 0.00055 0.00000 0.00584 0.00584 2.05057 R18 2.81053 -0.00461 0.00000 -0.01506 -0.01484 2.79569 R19 2.06307 0.00033 0.00000 0.00011 0.00011 2.06318 R20 2.08078 0.00013 0.00000 0.00226 0.00226 2.08304 R21 2.99300 0.00402 0.00000 0.01153 0.01163 3.00462 R22 2.06110 0.00109 0.00000 0.00154 0.00154 2.06265 R23 2.08228 -0.00005 0.00000 -0.00063 -0.00063 2.08166 R24 2.71409 0.01295 0.00000 -0.00941 -0.00980 2.70429 R25 2.28672 0.00208 0.00000 0.01487 0.01487 2.30159 R26 2.63815 -0.00197 0.00000 -0.02805 -0.02832 2.60983 R27 2.34260 -0.04487 0.00000 -0.01192 -0.01192 2.33068 A1 1.90518 0.00465 0.00000 0.02185 0.02170 1.92688 A2 1.92211 -0.00250 0.00000 0.00404 0.00391 1.92602 A3 1.91829 0.00066 0.00000 -0.00571 -0.00554 1.91274 A4 1.93239 0.00245 0.00000 0.00017 -0.00009 1.93230 A5 1.91222 -0.00540 0.00000 -0.01396 -0.01382 1.89841 A6 1.87352 0.00000 0.00000 -0.00720 -0.00725 1.86627 A7 1.57846 -0.00110 0.00000 0.02116 0.02141 1.59988 A8 2.04422 0.00634 0.00000 0.00284 0.00284 2.04706 A9 2.08624 -0.00593 0.00000 0.00050 0.00051 2.08675 A10 1.55819 -0.00198 0.00000 -0.01639 -0.01632 1.54188 A11 1.97726 0.00117 0.00000 -0.01909 -0.01948 1.95778 A12 2.05662 0.00114 0.00000 0.00351 0.00338 2.06000 A13 1.84843 0.00032 0.00000 -0.00659 -0.00654 1.84189 A14 2.03250 0.00371 0.00000 0.01724 0.01672 2.04922 A15 1.95508 -0.00242 0.00000 0.01431 0.01421 1.96930 A16 1.64275 -0.00379 0.00000 -0.02219 -0.02190 1.62085 A17 1.95462 -0.00027 0.00000 -0.02219 -0.02232 1.93230 A18 1.99980 0.00201 0.00000 0.00803 0.00725 2.00705 A19 1.97833 0.00172 0.00000 -0.00467 -0.00493 1.97340 A20 1.92599 0.00235 0.00000 -0.00113 -0.00128 1.92470 A21 1.88940 -0.00398 0.00000 -0.00020 0.00008 1.88949 A22 1.96637 -0.00076 0.00000 -0.00408 -0.00398 1.96239 A23 1.84166 -0.00017 0.00000 0.00612 0.00615 1.84781 A24 1.85420 0.00042 0.00000 0.00519 0.00515 1.85935 A25 1.54674 -0.00128 0.00000 0.00346 0.00333 1.55007 A26 1.79556 -0.00755 0.00000 0.00973 0.00939 1.80496 A27 1.14567 0.01295 0.00000 -0.01221 -0.01193 1.13375 A28 2.11168 0.00837 0.00000 0.03006 0.03001 2.14169 A29 2.17502 0.00558 0.00000 0.01081 0.01058 2.18560 A30 1.96298 -0.01241 0.00000 -0.03952 -0.03923 1.92375 A31 1.85826 -0.00204 0.00000 -0.02203 -0.02165 1.83660 A32 1.78612 -0.00815 0.00000 0.01550 0.01540 1.80152 A33 1.40714 0.01257 0.00000 -0.03878 -0.03856 1.36858 A34 2.13775 0.00698 0.00000 -0.00729 -0.00751 2.13024 A35 1.87047 -0.00556 0.00000 0.01993 0.01940 1.88987 A36 2.20069 -0.00236 0.00000 0.00518 0.00484 2.20553 A37 1.94891 -0.00112 0.00000 0.00187 0.00178 1.95069 A38 1.81718 0.00067 0.00000 0.00356 0.00372 1.82091 A39 1.97562 0.00240 0.00000 0.00438 0.00426 1.97988 A40 1.86240 0.00032 0.00000 0.00089 0.00085 1.86326 A41 1.94618 0.00088 0.00000 0.00230 0.00241 1.94859 A42 1.90503 -0.00342 0.00000 -0.01380 -0.01387 1.89116 A43 1.92457 0.00685 0.00000 0.00622 0.00572 1.93029 A44 1.91521 -0.00209 0.00000 -0.00232 -0.00204 1.91318 A45 1.89688 -0.00105 0.00000 0.00747 0.00751 1.90439 A46 1.93062 -0.00015 0.00000 -0.00340 -0.00332 1.92730 A47 1.91951 -0.00455 0.00000 -0.00588 -0.00571 1.91380 A48 1.87614 0.00078 0.00000 -0.00214 -0.00224 1.87390 A49 1.81519 -0.00108 0.00000 0.00923 0.00924 1.82442 A50 2.35808 -0.00120 0.00000 -0.01499 -0.01495 2.34313 A51 2.07870 0.00292 0.00000 0.00557 0.00554 2.08424 A52 1.85781 0.00252 0.00000 0.01075 0.01102 1.86883 A53 2.27870 0.00263 0.00000 0.02596 0.02578 2.30449 A54 2.14654 -0.00516 0.00000 -0.03650 -0.03668 2.10986 A55 1.91381 0.01657 0.00000 0.00161 0.00122 1.91503 D1 -1.30296 -0.00450 0.00000 -0.00070 -0.00040 -1.30336 D2 -2.86352 -0.00173 0.00000 0.00687 0.00691 -2.85661 D3 0.74444 -0.00561 0.00000 -0.00965 -0.00960 0.73483 D4 0.82197 -0.00005 0.00000 0.01621 0.01644 0.83841 D5 -0.73859 0.00272 0.00000 0.02378 0.02375 -0.71484 D6 2.86937 -0.00116 0.00000 0.00725 0.00723 2.87660 D7 2.88256 -0.00116 0.00000 0.00636 0.00656 2.88912 D8 1.32200 0.00160 0.00000 0.01393 0.01387 1.33587 D9 -1.35323 -0.00227 0.00000 -0.00259 -0.00264 -1.35587 D10 0.23435 -0.00201 0.00000 -0.02847 -0.02846 0.20590 D11 2.45841 0.00027 0.00000 -0.03864 -0.03875 2.41967 D12 -1.80239 -0.00022 0.00000 -0.03316 -0.03322 -1.83562 D13 -1.88435 -0.00351 0.00000 -0.04793 -0.04785 -1.93220 D14 0.33971 -0.00123 0.00000 -0.05810 -0.05814 0.28158 D15 2.36209 -0.00172 0.00000 -0.05262 -0.05262 2.30948 D16 2.33574 -0.00164 0.00000 -0.03054 -0.03052 2.30522 D17 -1.72338 0.00064 0.00000 -0.04071 -0.04081 -1.76419 D18 0.29900 0.00015 0.00000 -0.03523 -0.03529 0.26371 D19 -0.76207 -0.00969 0.00000 -0.05118 -0.05112 -0.81319 D20 1.35889 -0.00223 0.00000 -0.01820 -0.01806 1.34083 D21 -3.02050 -0.01177 0.00000 -0.06665 -0.06642 -3.08693 D22 1.28209 -0.00335 0.00000 -0.04859 -0.04874 1.23336 D23 -2.88012 0.00412 0.00000 -0.01561 -0.01568 -2.89580 D24 -0.97633 -0.00543 0.00000 -0.06406 -0.06404 -1.04037 D25 -2.90327 -0.00278 0.00000 -0.05722 -0.05693 -2.96019 D26 -0.78230 0.00469 0.00000 -0.02424 -0.02387 -0.80617 D27 1.12149 -0.00486 0.00000 -0.07269 -0.07223 1.04926 D28 -0.90167 0.00556 0.00000 0.04356 0.04352 -0.85815 D29 -3.03254 0.00265 0.00000 0.04527 0.04528 -2.98725 D30 1.20361 0.00349 0.00000 0.04484 0.04479 1.24840 D31 0.92537 0.00143 0.00000 0.05789 0.05782 0.98319 D32 -1.20550 -0.00149 0.00000 0.05960 0.05958 -1.14592 D33 3.03065 -0.00064 0.00000 0.05917 0.05909 3.08974 D34 2.70955 0.00031 0.00000 0.02710 0.02703 2.73658 D35 0.57868 -0.00260 0.00000 0.02881 0.02879 0.60748 D36 -1.46835 -0.00176 0.00000 0.02838 0.02830 -1.44005 D37 1.11603 0.00457 0.00000 0.00928 0.00888 1.12491 D38 -1.08677 0.00056 0.00000 0.01816 0.01800 -1.06877 D39 -3.10255 0.00055 0.00000 0.01039 0.01020 -3.09236 D40 2.91408 0.00176 0.00000 -0.01388 -0.01432 2.89976 D41 0.71128 -0.00225 0.00000 -0.00500 -0.00520 0.70608 D42 -1.30451 -0.00226 0.00000 -0.01278 -0.01300 -1.31751 D43 -1.01959 0.00613 0.00000 0.03244 0.03233 -0.98725 D44 3.06080 0.00212 0.00000 0.04132 0.04145 3.10225 D45 1.04501 0.00211 0.00000 0.03355 0.03365 1.07866 D46 -0.89329 0.00223 0.00000 -0.00434 -0.00433 -0.89761 D47 1.36933 0.00471 0.00000 -0.01576 -0.01594 1.35339 D48 -2.73041 0.00458 0.00000 -0.01706 -0.01768 -2.74809 D49 -2.97039 -0.00042 0.00000 -0.01304 -0.01281 -2.98320 D50 -0.70777 0.00206 0.00000 -0.02445 -0.02443 -0.73220 D51 1.47567 0.00193 0.00000 -0.02575 -0.02616 1.44951 D52 1.24262 -0.00070 0.00000 -0.00423 -0.00414 1.23848 D53 -2.77794 0.00177 0.00000 -0.01565 -0.01576 -2.79370 D54 -0.59450 0.00165 0.00000 -0.01695 -0.01750 -0.61200 D55 3.06695 -0.00198 0.00000 0.01243 0.01223 3.07918 D56 -1.21323 -0.00174 0.00000 0.01630 0.01613 -1.19710 D57 0.85341 -0.00420 0.00000 0.00416 0.00393 0.85734 D58 0.99304 -0.00054 0.00000 0.02623 0.02625 1.01929 D59 2.99604 -0.00031 0.00000 0.03011 0.03015 3.02619 D60 -1.22051 -0.00277 0.00000 0.01796 0.01796 -1.20255 D61 -0.85114 0.00317 0.00000 0.06215 0.06211 -0.78903 D62 1.15187 0.00340 0.00000 0.06603 0.06601 1.21787 D63 -3.06468 0.00094 0.00000 0.05388 0.05381 -3.01087 D64 -0.19140 -0.00177 0.00000 0.00714 0.00709 -0.18431 D65 -2.23161 0.00647 0.00000 0.00995 0.00961 -2.22200 D66 1.29281 0.00974 0.00000 -0.03567 -0.03597 1.25684 D67 1.48815 -0.00558 0.00000 0.02631 0.02655 1.51471 D68 -0.55206 0.00265 0.00000 0.02912 0.02908 -0.52298 D69 2.97236 0.00592 0.00000 -0.01650 -0.01650 2.95586 D70 -1.39042 -0.01210 0.00000 0.02027 0.02063 -1.36979 D71 2.85256 -0.00387 0.00000 0.02308 0.02316 2.87572 D72 0.09379 -0.00060 0.00000 -0.02254 -0.02242 0.07137 D73 -1.72789 0.00127 0.00000 -0.01335 -0.01344 -1.74134 D74 1.69563 -0.00203 0.00000 -0.01476 -0.01487 1.68076 D75 -2.94684 -0.00449 0.00000 0.00070 0.00071 -2.94614 D76 0.47668 -0.00778 0.00000 -0.00071 -0.00072 0.47595 D77 -0.07951 0.00265 0.00000 0.00999 0.00996 -0.06955 D78 -2.93918 -0.00065 0.00000 0.00858 0.00854 -2.93064 D79 1.75212 0.00064 0.00000 -0.01125 -0.01120 1.74092 D80 -1.37198 0.00150 0.00000 -0.02439 -0.02457 -1.39655 D81 -0.07108 -0.00119 0.00000 0.02443 0.02485 -0.04623 D82 3.08800 -0.00033 0.00000 0.01129 0.01148 3.09948 D83 -2.81212 -0.00036 0.00000 -0.01998 -0.01998 -2.83209 D84 0.34696 0.00049 0.00000 -0.03312 -0.03335 0.31362 D85 0.05702 0.00017 0.00000 -0.02767 -0.02788 0.02914 D86 2.17877 0.00201 0.00000 -0.02869 -0.02884 2.14993 D87 -2.03463 0.00003 0.00000 -0.03712 -0.03716 -2.07180 D88 -2.15797 -0.00100 0.00000 -0.03570 -0.03583 -2.19380 D89 -0.03621 0.00085 0.00000 -0.03672 -0.03679 -0.07301 D90 2.03357 -0.00114 0.00000 -0.04515 -0.04512 1.98845 D91 2.07197 0.00022 0.00000 -0.02951 -0.02967 2.04230 D92 -2.08946 0.00206 0.00000 -0.03054 -0.03063 -2.12009 D93 -0.01968 0.00008 0.00000 -0.03896 -0.03895 -0.05863 D94 0.02980 -0.00206 0.00000 0.00912 0.00884 0.03864 D95 2.94474 -0.00009 0.00000 0.00605 0.00584 2.95058 D96 0.02201 0.00329 0.00000 -0.02085 -0.02076 0.00125 D97 -3.13542 0.00260 0.00000 -0.00822 -0.00848 3.13928 Item Value Threshold Converged? Maximum Force 0.082418 0.000450 NO RMS Force 0.008302 0.000300 NO Maximum Displacement 0.157363 0.001800 NO RMS Displacement 0.037485 0.001200 NO Predicted change in Energy= 3.622921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.135895 -1.244454 0.002352 2 6 0 0.314440 -1.241994 0.341534 3 6 0 -0.651330 1.273966 0.115966 4 6 0 -1.714349 0.231821 0.037267 5 1 0 -1.296095 -1.699206 -0.978213 6 1 0 -1.685424 -1.857955 0.734173 7 1 0 -2.394726 0.392282 -0.803763 8 1 0 -2.316581 0.345401 0.954240 9 6 0 0.986555 -0.202160 -2.181136 10 1 0 0.329542 -0.933857 -2.632801 11 6 0 0.668932 1.077499 -2.080072 12 1 0 0.025071 1.569769 -2.801589 13 1 0 -0.941817 2.301191 -0.086956 14 1 0 0.884351 -2.129408 0.092681 15 6 0 0.250926 1.093903 1.292761 16 1 0 1.059321 1.827703 1.299151 17 1 0 -0.387807 1.317147 2.162957 18 6 0 0.803777 -0.389093 1.444758 19 1 0 1.895257 -0.389858 1.452104 20 1 0 0.468213 -0.813025 2.404510 21 6 0 2.136993 -0.513962 -1.305909 22 6 0 1.658026 1.732763 -1.196334 23 8 0 2.519064 0.748823 -0.751569 24 8 0 2.886705 -1.467400 -1.195059 25 8 0 1.798628 2.905273 -0.840544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489471 0.000000 3 C 2.567129 2.704375 0.000000 4 C 1.585943 2.526004 1.490728 0.000000 5 H 1.092690 2.131806 3.233064 2.221487 0.000000 6 H 1.101783 2.129091 3.355661 2.203107 1.763247 7 H 2.216614 3.364839 2.159328 1.093614 2.368912 8 H 2.197213 3.133289 2.082787 1.102916 2.992688 9 C 3.218507 2.810134 3.184068 3.522007 2.983062 10 H 3.031172 2.990291 3.659551 3.558870 2.442563 11 C 3.603520 3.371927 2.569878 3.298231 3.575684 12 H 4.138813 4.227170 3.009509 3.588146 3.969431 13 H 3.552075 3.783641 1.086624 2.212358 4.113761 14 H 2.207419 1.083619 3.733874 3.511655 2.467029 15 C 3.009376 2.522951 1.493765 2.486314 3.918170 16 H 3.992344 3.300745 2.152411 3.439831 4.813882 17 H 3.433606 3.218685 2.064335 2.730605 4.448631 18 C 2.564080 1.477834 2.578525 2.950852 3.463618 19 H 3.466987 2.111512 3.322451 3.926513 4.219664 20 H 2.920558 2.112707 3.293378 3.385133 3.916748 21 C 3.599578 2.562381 3.604602 4.146463 3.646681 22 C 4.255193 3.608246 2.695506 3.891981 4.533522 23 O 4.230872 3.165216 3.328632 4.337205 4.538685 24 O 4.202953 3.004742 4.663857 5.057241 4.194827 25 O 5.151906 4.560696 3.094893 4.500989 5.549549 6 7 8 9 10 6 H 0.000000 7 H 2.816366 0.000000 8 H 2.302513 1.760364 0.000000 9 C 4.287207 3.699131 4.587059 0.000000 10 H 4.031197 3.539160 4.637384 1.082150 0.000000 11 C 4.698920 3.388877 4.319295 1.322356 2.113350 12 H 5.213127 3.351597 4.592240 2.109300 2.527713 13 H 4.304148 2.503735 2.607524 3.790907 4.308505 14 H 2.662506 4.232597 4.136778 2.982445 3.027442 15 C 3.574204 3.447776 2.695727 3.780065 4.419053 16 H 4.629999 4.291051 3.703093 4.029645 4.859942 17 H 3.715711 3.699260 2.474966 4.802947 5.346110 18 C 2.976341 3.987081 3.242950 3.635307 4.141033 19 H 3.935989 4.909647 4.304423 3.749854 4.408384 20 H 2.918914 4.465669 3.346687 4.655103 5.040668 21 C 4.536421 4.648645 5.067652 1.478766 2.281191 22 C 5.272453 4.286700 4.727287 2.272583 3.307442 23 O 5.165311 4.926984 5.143540 2.301438 3.341325 24 O 4.977833 5.612935 5.914382 2.486715 2.981753 25 O 6.107920 4.888833 5.168089 3.480343 4.484342 11 12 13 14 15 11 C 0.000000 12 H 1.085115 0.000000 13 H 2.839797 2.973060 0.000000 14 H 3.879629 4.774838 4.795557 0.000000 15 C 3.398677 4.128095 2.187190 3.497307 0.000000 16 H 3.483441 4.237012 2.479927 4.140642 1.091790 17 H 4.379203 4.988086 2.517415 4.217010 1.102296 18 C 3.820145 4.740780 3.553995 2.205289 1.589977 19 H 4.016625 5.042979 4.202314 2.428168 2.220532 20 H 4.870919 5.742609 4.230122 2.692692 2.218011 21 C 2.299409 3.322530 4.346263 2.476859 3.591040 22 C 1.479415 2.295638 2.883230 4.144455 2.929790 23 O 2.301290 3.331146 3.850877 3.416031 3.072917 24 O 3.489739 4.471497 5.485231 2.471022 4.438114 25 O 2.480605 2.962224 2.905658 5.201426 3.198036 16 17 18 19 20 16 H 0.000000 17 H 1.760967 0.000000 18 C 2.236222 2.201576 0.000000 19 H 2.374818 2.937952 1.091505 0.000000 20 H 2.923127 2.308409 1.101565 1.767089 0.000000 21 C 3.664848 4.664826 3.059285 2.771367 4.079396 22 C 2.568056 3.955124 3.493907 3.402356 4.567578 23 O 2.738665 4.155400 3.010136 2.557715 4.075070 24 O 4.518642 5.454576 3.531284 3.025151 4.385682 25 O 2.507195 4.040255 4.131003 4.015403 5.111372 21 22 23 24 25 21 C 0.000000 22 C 2.299824 0.000000 23 O 1.431048 1.381065 0.000000 24 O 1.217949 3.427929 2.289867 0.000000 25 O 3.467309 1.233343 2.275351 4.519941 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.180177 -0.970902 -0.684288 2 6 0 -1.161241 -1.301367 0.350645 3 6 0 -1.186114 1.346057 -0.200872 4 6 0 -2.289484 0.600254 -0.870666 5 1 0 -1.931248 -1.456013 -1.631216 6 1 0 -3.162742 -1.360194 -0.372930 7 1 0 -2.378810 0.850780 -1.931443 8 1 0 -3.220645 0.941540 -0.388085 9 6 0 0.943199 -0.690111 -1.408488 10 1 0 0.443412 -1.271161 -2.172452 11 6 0 0.963349 0.632075 -1.415085 12 1 0 0.929404 1.203952 -2.336647 13 1 0 -1.054684 2.391179 -0.467699 14 1 0 -0.797259 -2.321561 0.381526 15 6 0 -1.090425 1.050823 1.260297 16 1 0 -0.239414 1.556640 1.720661 17 1 0 -1.999293 1.502837 1.690064 18 6 0 -1.098915 -0.503874 1.593269 19 1 0 -0.206727 -0.777025 2.159637 20 1 0 -1.972471 -0.743759 2.220006 21 6 0 1.361766 -1.201127 -0.085455 22 6 0 1.496254 1.094574 -0.114785 23 8 0 1.721534 -0.030161 0.654344 24 8 0 1.673339 -2.298140 0.342195 25 8 0 1.735277 2.221348 0.326104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0915751 0.8563112 0.6847833 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 841.3035647288 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.22D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007593 0.004128 -0.000716 Ang= -0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.780622939 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004885850 0.008922419 -0.000360014 2 6 -0.001810525 -0.022705568 -0.002065502 3 6 -0.009049295 0.011990915 0.000994356 4 6 -0.001465484 -0.000838946 -0.006790010 5 1 -0.000800532 -0.002729968 0.000789009 6 1 -0.000941099 0.001018334 0.000106828 7 1 -0.000338848 0.001366292 0.000074796 8 1 -0.000214028 -0.001927506 0.000107501 9 6 0.004071628 -0.080456336 0.031053780 10 1 0.010594717 -0.005895587 -0.007516838 11 6 -0.020093700 0.067111290 0.020799547 12 1 -0.002297144 0.007445383 0.009257362 13 1 0.004111237 -0.000236987 -0.007835441 14 1 0.002870300 0.002380149 -0.004467377 15 6 0.002433380 0.000679367 -0.003887679 16 1 -0.000082773 0.000799021 -0.000290047 17 1 0.001136479 -0.001501585 0.001249549 18 6 0.001003220 0.004410551 -0.007714440 19 1 0.000709485 -0.001221594 0.002264317 20 1 -0.001102134 0.001545889 0.000304964 21 6 0.017906502 -0.001424629 -0.021600641 22 6 0.010972276 0.038742726 0.002392655 23 8 -0.004917027 -0.002818599 0.001950246 24 8 -0.011739422 0.005874198 0.002822104 25 8 -0.005843063 -0.030529229 -0.011639026 ------------------------------------------------------------------- Cartesian Forces: Max 0.080456336 RMS 0.015503827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070271494 RMS 0.006991145 Search for a saddle point. Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04138 -0.01267 -0.00561 0.00391 0.00533 Eigenvalues --- 0.00861 0.00910 0.01259 0.01667 0.01956 Eigenvalues --- 0.02465 0.02687 0.03001 0.03079 0.03666 Eigenvalues --- 0.03750 0.03976 0.04256 0.04336 0.04614 Eigenvalues --- 0.04688 0.04819 0.05109 0.05304 0.05678 Eigenvalues --- 0.05854 0.06325 0.06473 0.06593 0.07015 Eigenvalues --- 0.07177 0.07695 0.07864 0.08241 0.09013 Eigenvalues --- 0.09535 0.10690 0.11503 0.12651 0.13575 Eigenvalues --- 0.15643 0.16691 0.17901 0.19230 0.23260 Eigenvalues --- 0.24207 0.24857 0.25436 0.27504 0.27997 Eigenvalues --- 0.28207 0.28250 0.28321 0.28408 0.28758 Eigenvalues --- 0.29180 0.29258 0.29337 0.29502 0.29545 Eigenvalues --- 0.29965 0.30178 0.30951 0.33610 0.34160 Eigenvalues --- 0.42920 0.46710 0.60017 4.61486 Eigenvectors required to have negative eigenvalues: R9 R27 D70 D36 D35 1 0.32896 0.26693 0.20127 0.18960 0.18552 A32 D41 D34 D42 A27 1 0.18330 0.18251 0.18231 0.18016 -0.17178 RFO step: Lambda0=1.901471504D-02 Lambda=-1.41539567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.08397743 RMS(Int)= 0.00431138 Iteration 2 RMS(Cart)= 0.00504713 RMS(Int)= 0.00152910 Iteration 3 RMS(Cart)= 0.00001043 RMS(Int)= 0.00152907 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81469 0.00227 0.00000 -0.01199 -0.01253 2.80216 R2 2.99700 0.00974 0.00000 0.01586 0.01403 3.01103 R3 2.06488 0.00055 0.00000 -0.00035 -0.00035 2.06453 R4 2.08207 -0.00003 0.00000 0.00267 0.00267 2.08474 R5 5.31038 -0.01141 0.00000 -0.00221 -0.00094 5.30944 R6 2.04774 0.00059 0.00000 -0.00010 -0.00010 2.04765 R7 2.79270 0.00220 0.00000 -0.01256 -0.01260 2.78010 R8 2.81707 0.00479 0.00000 0.01751 0.01670 2.83377 R9 4.85637 -0.01581 0.00000 -0.12778 -0.12817 4.72819 R10 2.05342 0.00014 0.00000 -0.00126 -0.00126 2.05216 R11 2.82281 0.00035 0.00000 0.00897 0.00889 2.83170 R12 2.06663 0.00035 0.00000 0.00208 0.00208 2.06871 R13 2.08421 0.00001 0.00000 -0.00616 -0.00616 2.07805 R14 2.04497 0.00069 0.00000 0.00552 0.00552 2.05048 R15 2.49889 0.07027 0.00000 -0.01033 -0.00746 2.49143 R16 2.79446 -0.01063 0.00000 -0.07319 -0.07284 2.72162 R17 2.05057 -0.00141 0.00000 -0.00341 -0.00341 2.04716 R18 2.79569 -0.00447 0.00000 0.03055 0.03086 2.82655 R19 2.06318 0.00047 0.00000 0.00667 0.00667 2.06986 R20 2.08304 0.00003 0.00000 -0.00063 -0.00063 2.08241 R21 3.00462 0.00480 0.00000 -0.00602 -0.00599 2.99863 R22 2.06265 0.00073 0.00000 -0.00787 -0.00787 2.05477 R23 2.08166 0.00001 0.00000 0.00028 0.00028 2.08194 R24 2.70429 0.00746 0.00000 0.01318 0.01237 2.71666 R25 2.30159 -0.01157 0.00000 0.03693 0.03693 2.33852 R26 2.60983 0.00730 0.00000 0.03207 0.03125 2.64109 R27 2.33068 -0.03304 0.00000 0.05667 0.05667 2.38735 A1 1.92688 0.00369 0.00000 0.02497 0.02266 1.94954 A2 1.92602 -0.00224 0.00000 0.00722 0.00768 1.93370 A3 1.91274 0.00050 0.00000 -0.02402 -0.02348 1.88927 A4 1.93230 0.00202 0.00000 0.00690 0.00748 1.93978 A5 1.89841 -0.00413 0.00000 -0.01084 -0.01032 1.88809 A6 1.86627 -0.00001 0.00000 -0.00605 -0.00635 1.85992 A7 1.59988 -0.00115 0.00000 -0.01375 -0.01360 1.58628 A8 2.04706 0.00507 0.00000 -0.05339 -0.05373 1.99333 A9 2.08675 -0.00497 0.00000 0.03964 0.04000 2.12676 A10 1.54188 -0.00176 0.00000 0.01425 0.01587 1.55775 A11 1.95778 0.00052 0.00000 0.00814 0.00551 1.96329 A12 2.06000 0.00148 0.00000 0.00450 0.00468 2.06468 A13 1.84189 -0.00032 0.00000 -0.04462 -0.04439 1.79751 A14 2.04922 0.00314 0.00000 0.01922 0.01797 2.06719 A15 1.96930 -0.00219 0.00000 -0.03502 -0.03286 1.93643 A16 1.62085 -0.00362 0.00000 0.05343 0.05618 1.67703 A17 1.93230 -0.00020 0.00000 0.05696 0.05282 1.98512 A18 2.00705 0.00243 0.00000 -0.02781 -0.02967 1.97738 A19 1.97340 0.00207 0.00000 -0.02131 -0.02388 1.94952 A20 1.92470 0.00197 0.00000 -0.00495 -0.00445 1.92025 A21 1.88949 -0.00371 0.00000 0.02135 0.02159 1.91108 A22 1.96239 -0.00092 0.00000 -0.01958 -0.01950 1.94289 A23 1.84781 -0.00009 0.00000 0.02600 0.02703 1.87485 A24 1.85935 0.00029 0.00000 0.00327 0.00310 1.86245 A25 1.55007 -0.00149 0.00000 -0.02908 -0.03101 1.51906 A26 1.80496 -0.00541 0.00000 -0.02698 -0.02703 1.77792 A27 1.13375 0.01084 0.00000 -0.03823 -0.03582 1.09792 A28 2.14169 0.00581 0.00000 -0.03632 -0.03873 2.10296 A29 2.18560 0.00220 0.00000 -0.03729 -0.03913 2.14647 A30 1.92375 -0.00660 0.00000 0.04664 0.04551 1.96927 A31 1.83660 -0.00191 0.00000 0.03074 0.02849 1.86510 A32 1.80152 -0.00748 0.00000 0.05485 0.05649 1.85800 A33 1.36858 0.01010 0.00000 0.02185 0.02270 1.39127 A34 2.13024 0.00764 0.00000 -0.00786 -0.01169 2.11854 A35 1.88987 -0.00522 0.00000 -0.02354 -0.02406 1.86581 A36 2.20553 -0.00289 0.00000 -0.01080 -0.01425 2.19128 A37 1.95069 -0.00125 0.00000 -0.03085 -0.02793 1.92276 A38 1.82091 0.00050 0.00000 -0.02331 -0.02317 1.79774 A39 1.97988 0.00252 0.00000 0.06913 0.06294 2.04282 A40 1.86326 0.00042 0.00000 0.00241 0.00110 1.86435 A41 1.94859 0.00059 0.00000 -0.02992 -0.02953 1.91906 A42 1.89116 -0.00303 0.00000 0.01094 0.01468 1.90585 A43 1.93029 0.00562 0.00000 -0.06388 -0.06796 1.86233 A44 1.91318 -0.00172 0.00000 0.02562 0.02686 1.94004 A45 1.90439 -0.00073 0.00000 0.01770 0.01865 1.92304 A46 1.92730 0.00027 0.00000 0.02951 0.02923 1.95653 A47 1.91380 -0.00414 0.00000 -0.00020 0.00286 1.91667 A48 1.87390 0.00052 0.00000 -0.00688 -0.00799 1.86591 A49 1.82442 0.00057 0.00000 -0.00914 -0.00856 1.81586 A50 2.34313 -0.00100 0.00000 0.00500 0.00418 2.34731 A51 2.08424 0.00125 0.00000 -0.00774 -0.00844 2.07580 A52 1.86883 -0.00296 0.00000 -0.01925 -0.01888 1.84995 A53 2.30449 -0.00206 0.00000 -0.03729 -0.03794 2.26655 A54 2.10986 0.00502 0.00000 0.05637 0.05553 2.16539 A55 1.91503 0.01431 0.00000 0.00212 0.00178 1.91681 D1 -1.30336 -0.00332 0.00000 0.06614 0.06722 -1.23614 D2 -2.85661 -0.00084 0.00000 0.05826 0.05702 -2.79959 D3 0.73483 -0.00503 0.00000 0.07955 0.07780 0.81263 D4 0.83841 0.00022 0.00000 0.09675 0.09829 0.93670 D5 -0.71484 0.00269 0.00000 0.08887 0.08810 -0.62674 D6 2.87660 -0.00150 0.00000 0.11016 0.10887 2.98548 D7 2.88912 -0.00083 0.00000 0.07916 0.08102 2.97014 D8 1.33587 0.00165 0.00000 0.07128 0.07082 1.40670 D9 -1.35587 -0.00254 0.00000 0.09257 0.09160 -1.26427 D10 0.20590 -0.00159 0.00000 -0.10778 -0.10743 0.09846 D11 2.41967 0.00039 0.00000 -0.15462 -0.15424 2.26543 D12 -1.83562 -0.00030 0.00000 -0.14117 -0.14047 -1.97608 D13 -1.93220 -0.00265 0.00000 -0.13875 -0.13878 -2.07098 D14 0.28158 -0.00067 0.00000 -0.18559 -0.18558 0.09599 D15 2.30948 -0.00137 0.00000 -0.17214 -0.17181 2.13766 D16 2.30522 -0.00132 0.00000 -0.12888 -0.12916 2.17606 D17 -1.76419 0.00066 0.00000 -0.17572 -0.17597 -1.94015 D18 0.26371 -0.00004 0.00000 -0.16226 -0.16220 0.10152 D19 -0.81319 -0.00793 0.00000 0.07003 0.07011 -0.74308 D20 1.34083 -0.00303 0.00000 0.02090 0.02008 1.36092 D21 -3.08693 -0.00688 0.00000 0.07962 0.08009 -3.00684 D22 1.23336 -0.00286 0.00000 0.01711 0.01676 1.25012 D23 -2.89580 0.00203 0.00000 -0.03203 -0.03326 -2.92906 D24 -1.04037 -0.00181 0.00000 0.02669 0.02674 -1.01364 D25 -2.96019 -0.00193 0.00000 0.03012 0.03044 -2.92975 D26 -0.80617 0.00297 0.00000 -0.01901 -0.01958 -0.82575 D27 1.04926 -0.00088 0.00000 0.03971 0.04042 1.08968 D28 -0.85815 0.00515 0.00000 0.09219 0.08923 -0.76892 D29 -2.98725 0.00228 0.00000 0.08000 0.08027 -2.90698 D30 1.24840 0.00306 0.00000 0.06333 0.06259 1.31100 D31 0.98319 0.00114 0.00000 0.10320 0.09929 1.08248 D32 -1.14592 -0.00172 0.00000 0.09100 0.09033 -1.05558 D33 3.08974 -0.00094 0.00000 0.07433 0.07265 -3.12079 D34 2.73658 0.00003 0.00000 0.12824 0.12504 2.86162 D35 0.60748 -0.00284 0.00000 0.11604 0.11608 0.72356 D36 -1.44005 -0.00205 0.00000 0.09938 0.09840 -1.34165 D37 1.12491 0.00396 0.00000 0.09805 0.09739 1.22231 D38 -1.06877 0.00035 0.00000 0.13820 0.13687 -0.93190 D39 -3.09236 0.00053 0.00000 0.12887 0.12742 -2.96494 D40 2.89976 0.00068 0.00000 0.14309 0.14467 3.04443 D41 0.70608 -0.00292 0.00000 0.18324 0.18415 0.89023 D42 -1.31751 -0.00275 0.00000 0.17391 0.17470 -1.14281 D43 -0.98725 0.00569 0.00000 0.07764 0.07934 -0.90791 D44 3.10225 0.00208 0.00000 0.11779 0.11882 -3.06212 D45 1.07866 0.00226 0.00000 0.10846 0.10937 1.18803 D46 -0.89761 0.00071 0.00000 -0.00751 -0.00714 -0.90476 D47 1.35339 0.00453 0.00000 0.02906 0.02939 1.38278 D48 -2.74809 0.00364 0.00000 0.01635 0.01596 -2.73213 D49 -2.98320 -0.00130 0.00000 -0.03687 -0.03468 -3.01788 D50 -0.73220 0.00253 0.00000 -0.00030 0.00186 -0.73034 D51 1.44951 0.00164 0.00000 -0.01302 -0.01157 1.43793 D52 1.23848 -0.00226 0.00000 -0.04536 -0.04619 1.19229 D53 -2.79370 0.00156 0.00000 -0.00879 -0.00966 -2.80336 D54 -0.61200 0.00067 0.00000 -0.02150 -0.02309 -0.63508 D55 3.07918 -0.00233 0.00000 0.10263 0.10139 -3.10262 D56 -1.19710 -0.00214 0.00000 0.07798 0.07808 -1.11902 D57 0.85734 -0.00417 0.00000 0.11233 0.11432 0.97167 D58 1.01929 -0.00035 0.00000 0.14334 0.14455 1.16384 D59 3.02619 -0.00016 0.00000 0.11869 0.12124 -3.13575 D60 -1.20255 -0.00220 0.00000 0.15303 0.15749 -1.04506 D61 -0.78903 0.00293 0.00000 0.05999 0.06112 -0.72791 D62 1.21787 0.00313 0.00000 0.03534 0.03781 1.25569 D63 -3.01087 0.00109 0.00000 0.06969 0.07406 -2.93681 D64 -0.18431 -0.00043 0.00000 -0.02533 -0.02481 -0.20913 D65 -2.22200 0.00641 0.00000 -0.11934 -0.11844 -2.34044 D66 1.25684 0.00868 0.00000 0.00193 0.00174 1.25859 D67 1.51471 -0.00405 0.00000 -0.09119 -0.09059 1.42412 D68 -0.52298 0.00279 0.00000 -0.18521 -0.18422 -0.70719 D69 2.95586 0.00506 0.00000 -0.06393 -0.06403 2.89183 D70 -1.36979 -0.00970 0.00000 0.01870 0.01944 -1.35034 D71 2.87572 -0.00286 0.00000 -0.07532 -0.07419 2.80153 D72 0.07137 -0.00059 0.00000 0.04596 0.04600 0.11737 D73 -1.74134 0.00241 0.00000 0.03088 0.03290 -1.70843 D74 1.68076 -0.00145 0.00000 0.08477 0.08626 1.76701 D75 -2.94614 -0.00388 0.00000 0.07995 0.07982 -2.86632 D76 0.47595 -0.00774 0.00000 0.13384 0.13317 0.60913 D77 -0.06955 0.00254 0.00000 -0.03266 -0.03282 -0.10237 D78 -2.93064 -0.00132 0.00000 0.02123 0.02053 -2.91011 D79 1.74092 0.00071 0.00000 0.00172 0.00024 1.74116 D80 -1.39655 0.00148 0.00000 0.05226 0.04998 -1.34658 D81 -0.04623 -0.00095 0.00000 -0.04056 -0.03915 -0.08538 D82 3.09948 -0.00017 0.00000 0.00997 0.01059 3.11006 D83 -2.83209 -0.00111 0.00000 0.08682 0.08696 -2.74513 D84 0.31362 -0.00033 0.00000 0.13735 0.13669 0.45031 D85 0.02914 0.00005 0.00000 -0.17741 -0.17666 -0.14752 D86 2.14993 0.00181 0.00000 -0.16801 -0.16976 1.98017 D87 -2.07180 0.00007 0.00000 -0.15875 -0.15977 -2.23157 D88 -2.19380 -0.00082 0.00000 -0.16716 -0.16444 -2.35824 D89 -0.07301 0.00094 0.00000 -0.15776 -0.15755 -0.23056 D90 1.98845 -0.00080 0.00000 -0.14850 -0.14756 1.84090 D91 2.04230 0.00019 0.00000 -0.15956 -0.15758 1.88472 D92 -2.12009 0.00194 0.00000 -0.15016 -0.15068 -2.27078 D93 -0.05863 0.00021 0.00000 -0.14090 -0.14069 -0.19933 D94 0.03864 -0.00229 0.00000 0.00349 0.00304 0.04168 D95 2.95058 0.00045 0.00000 -0.03808 -0.03768 2.91289 D96 0.00125 0.00294 0.00000 0.02177 0.02167 0.02292 D97 3.13928 0.00225 0.00000 -0.02220 -0.02467 3.11461 Item Value Threshold Converged? Maximum Force 0.070271 0.000450 NO RMS Force 0.006991 0.000300 NO Maximum Displacement 0.340213 0.001800 NO RMS Displacement 0.083528 0.001200 NO Predicted change in Energy=-4.653772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095867 -1.223863 0.039154 2 6 0 0.350256 -1.202807 0.366408 3 6 0 -0.638911 1.294522 0.096847 4 6 0 -1.702940 0.247068 -0.042379 5 1 0 -1.276148 -1.776376 -0.885938 6 1 0 -1.623243 -1.769991 0.839565 7 1 0 -2.263078 0.370217 -0.974839 8 1 0 -2.419432 0.394435 0.778697 9 6 0 0.956317 -0.182596 -2.180338 10 1 0 0.236775 -0.892885 -2.574198 11 6 0 0.636132 1.089284 -2.046143 12 1 0 0.055275 1.607348 -2.799651 13 1 0 -0.917890 2.335790 -0.034425 14 1 0 0.876981 -2.114614 0.110890 15 6 0 0.193364 1.053599 1.319419 16 1 0 0.940130 1.847189 1.430257 17 1 0 -0.530312 1.179757 2.140818 18 6 0 0.888918 -0.366617 1.450364 19 1 0 1.972536 -0.298392 1.391858 20 1 0 0.648246 -0.811558 2.429076 21 6 0 2.065846 -0.570365 -1.347982 22 6 0 1.679574 1.710640 -1.172987 23 8 0 2.509388 0.664447 -0.760454 24 8 0 2.810223 -1.557760 -1.299669 25 8 0 1.809632 2.908696 -0.793839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482839 0.000000 3 C 2.560156 2.699587 0.000000 4 C 1.593369 2.546539 1.499567 0.000000 5 H 1.092505 2.131323 3.286693 2.233398 0.000000 6 H 1.103195 2.107196 3.303298 2.202886 1.760079 7 H 2.220732 3.332096 2.154244 1.094715 2.364275 8 H 2.217574 3.223715 2.108395 1.099656 2.964882 9 C 3.197161 2.809636 3.148365 3.439059 3.033068 10 H 2.952133 2.959069 3.561749 3.387048 2.433046 11 C 3.563556 3.340031 2.502053 3.193064 3.635230 12 H 4.171294 4.243573 2.994905 3.541782 4.109083 13 H 3.564858 3.780282 1.085956 2.231395 4.214656 14 H 2.165806 1.083568 3.730997 3.501004 2.396671 15 C 2.913422 2.454428 1.498469 2.470012 3.877089 16 H 3.938503 3.283626 2.139344 3.422698 4.838064 17 H 3.242566 3.098475 2.050069 2.647889 4.296073 18 C 2.581813 1.471167 2.631663 3.053297 3.483280 19 H 3.478707 2.121629 3.321759 3.982924 4.233998 20 H 2.987249 2.120490 3.395827 3.571675 3.952655 21 C 3.513920 2.506465 3.589018 4.071430 3.582857 22 C 4.217068 3.553167 2.676006 3.855090 4.580171 23 O 4.147644 3.068926 3.323214 4.293431 4.505957 24 O 4.142641 2.992197 4.688529 5.020640 4.113076 25 O 5.119946 4.514467 3.065003 4.470695 5.610741 6 7 8 9 10 6 H 0.000000 7 H 2.877836 0.000000 8 H 2.307024 1.760659 0.000000 9 C 4.277121 3.481858 4.525984 0.000000 10 H 3.985318 3.225312 4.467049 1.085070 0.000000 11 C 4.648391 3.173353 4.218887 1.318410 2.089813 12 H 5.240966 3.199248 4.516625 2.097456 2.516929 13 H 4.256620 2.560738 2.585470 3.802612 4.267087 14 H 2.626948 4.148875 4.196145 2.998119 3.018639 15 C 3.391605 3.429976 2.748378 3.789271 4.353268 16 H 4.472559 4.269247 3.717752 4.142063 4.902894 17 H 3.404229 3.655838 2.457821 4.768486 5.207268 18 C 2.941681 4.044701 3.460566 3.635988 4.110882 19 H 3.924316 4.897827 4.488358 3.715736 4.369884 20 H 2.933395 4.632390 3.686302 4.662317 5.020824 21 C 4.453520 4.445617 5.056810 1.440221 2.225562 22 C 5.203245 4.168992 4.726872 2.263227 3.289894 23 O 5.056203 4.786331 5.170606 2.268388 3.298442 24 O 4.927169 5.437002 5.956506 2.470552 2.947731 25 O 6.028495 4.802458 5.165207 3.493796 4.482809 11 12 13 14 15 11 C 0.000000 12 H 1.083309 0.000000 13 H 2.831213 3.020620 0.000000 14 H 3.869853 4.795774 4.800914 0.000000 15 C 3.394750 4.158418 2.170667 3.459111 0.000000 16 H 3.571021 4.328118 2.415835 4.176195 1.095321 17 H 4.347346 4.993393 2.493655 4.117519 1.101961 18 C 3.795934 4.759635 3.573815 2.202233 1.586806 19 H 3.940998 4.987632 4.162662 2.477859 2.235750 20 H 4.862194 5.791572 4.292717 2.669132 2.217446 21 C 2.299118 3.300329 4.367362 2.434422 3.641219 22 C 1.495746 2.301098 2.904127 4.114008 2.975334 23 O 2.311400 3.327170 3.881590 3.338738 3.137081 24 O 3.505815 4.456186 5.537093 2.457069 4.530648 25 O 2.501125 2.965562 2.888651 5.188643 3.243388 16 17 18 19 20 16 H 0.000000 17 H 1.764245 0.000000 18 C 2.214489 2.209572 0.000000 19 H 2.381355 3.001684 1.087339 0.000000 20 H 2.855130 2.331829 1.101713 1.758665 0.000000 21 C 3.851028 4.687717 3.042601 2.754887 4.041526 22 C 2.709668 4.018300 3.438329 3.271156 4.516633 23 O 2.942901 4.233521 2.928606 2.418205 3.976876 24 O 4.747992 5.521787 3.559905 3.087401 4.374300 25 O 2.613319 4.132406 4.075762 3.884484 5.057301 21 22 23 24 25 21 C 0.000000 22 C 2.320089 0.000000 23 O 1.437596 1.397603 0.000000 24 O 1.237489 3.460759 2.306395 0.000000 25 O 3.532221 1.263332 2.351048 4.605027 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102928 -1.053657 -0.636617 2 6 0 -1.078477 -1.302648 0.406127 3 6 0 -1.212846 1.314295 -0.242968 4 6 0 -2.242692 0.498939 -0.966371 5 1 0 -1.885979 -1.630147 -1.538924 6 1 0 -3.074800 -1.414193 -0.259102 7 1 0 -2.188920 0.658703 -2.048029 8 1 0 -3.231437 0.855286 -0.642884 9 6 0 0.975758 -0.636113 -1.391067 10 1 0 0.435970 -1.213494 -2.134462 11 6 0 0.916312 0.680952 -1.394416 12 1 0 0.944517 1.244598 -2.319115 13 1 0 -1.149028 2.376616 -0.459073 14 1 0 -0.707534 -2.320452 0.430538 15 6 0 -1.219880 1.007287 1.223696 16 1 0 -0.491359 1.637610 1.744924 17 1 0 -2.219293 1.344441 1.542791 18 6 0 -1.022163 -0.509961 1.644194 19 1 0 -0.084023 -0.669789 2.170173 20 1 0 -1.829417 -0.816104 2.328584 21 6 0 1.369920 -1.174465 -0.114724 22 6 0 1.452568 1.143845 -0.077065 23 8 0 1.694103 -0.013356 0.668482 24 8 0 1.744632 -2.286109 0.279253 25 8 0 1.619749 2.316476 0.362246 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0750618 0.8719117 0.6918466 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 841.9060510295 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.39D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.001808 0.003999 -0.019127 Ang= 2.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.767798627 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004472005 0.013066694 0.004241363 2 6 0.004012500 -0.034823466 -0.005813242 3 6 -0.009075355 -0.000822824 0.001273687 4 6 0.002941902 -0.000533979 -0.013822846 5 1 0.000231326 -0.001178590 0.000795757 6 1 -0.000946200 0.000172332 -0.000167925 7 1 -0.001706600 0.000722785 0.001044716 8 1 0.000255190 -0.001990578 0.001375021 9 6 -0.021345351 -0.095181121 0.018879326 10 1 0.011785580 -0.006037211 -0.011944662 11 6 -0.005482326 0.081857135 0.030494159 12 1 -0.005996769 0.008145356 0.009923593 13 1 0.002836305 0.000106930 -0.009682868 14 1 0.005919196 0.002508892 -0.004031290 15 6 0.014386832 0.013869083 0.001102620 16 1 -0.001358689 -0.000101018 0.000647100 17 1 0.001292037 -0.002258635 0.002197475 18 6 -0.014337541 0.009274117 -0.010455524 19 1 0.002783179 -0.000618397 -0.000305507 20 1 -0.002282048 0.001222120 -0.000169465 21 6 0.047199248 -0.017014335 -0.012599299 22 6 0.005228647 0.059403008 0.011859979 23 8 -0.004699921 0.016686471 0.002327305 24 8 -0.026343265 0.024712817 0.003801360 25 8 -0.000825872 -0.071187587 -0.020970833 ------------------------------------------------------------------- Cartesian Forces: Max 0.095181121 RMS 0.021390303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077947585 RMS 0.009752966 Search for a saddle point. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03656 -0.00789 -0.00006 0.00406 0.00641 Eigenvalues --- 0.00917 0.00935 0.01263 0.01701 0.01944 Eigenvalues --- 0.02443 0.02842 0.02998 0.03102 0.03681 Eigenvalues --- 0.03766 0.04001 0.04245 0.04362 0.04615 Eigenvalues --- 0.04747 0.04815 0.05144 0.05350 0.05619 Eigenvalues --- 0.05857 0.06313 0.06475 0.06598 0.06993 Eigenvalues --- 0.07169 0.07712 0.07932 0.08299 0.09096 Eigenvalues --- 0.09519 0.10655 0.11384 0.12637 0.13571 Eigenvalues --- 0.15612 0.16658 0.17926 0.19302 0.23470 Eigenvalues --- 0.24182 0.24957 0.25446 0.27643 0.27997 Eigenvalues --- 0.28215 0.28257 0.28322 0.28432 0.28759 Eigenvalues --- 0.29181 0.29281 0.29341 0.29501 0.29594 Eigenvalues --- 0.30026 0.30245 0.31122 0.33609 0.34522 Eigenvalues --- 0.42926 0.47051 0.60373 4.62059 Eigenvectors required to have negative eigenvalues: R9 R27 D70 A33 D67 1 0.49048 0.22466 0.20126 -0.19760 0.19340 D2 D66 D5 A27 D8 1 -0.18572 -0.17995 -0.16801 -0.15359 -0.15357 RFO step: Lambda0=2.710976026D-02 Lambda=-3.60391662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03449128 RMS(Int)= 0.00367900 Iteration 2 RMS(Cart)= 0.00587417 RMS(Int)= 0.00043585 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00043582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80216 0.00591 0.00000 0.00435 0.00402 2.80618 R2 3.01103 0.00866 0.00000 0.01067 0.01057 3.02160 R3 2.06453 -0.00012 0.00000 0.00081 0.00081 2.06534 R4 2.08474 0.00025 0.00000 -0.00036 -0.00036 2.08437 R5 5.30944 -0.01199 0.00000 0.08042 0.08065 5.39009 R6 2.04765 0.00172 0.00000 0.00066 0.00066 2.04831 R7 2.78010 0.00162 0.00000 -0.00111 -0.00100 2.77911 R8 2.83377 0.00565 0.00000 -0.00723 -0.00696 2.82681 R9 4.72819 -0.01855 0.00000 0.25192 0.25181 4.98000 R10 2.05216 0.00054 0.00000 -0.00138 -0.00138 2.05078 R11 2.83170 0.00209 0.00000 -0.01259 -0.01279 2.81891 R12 2.06871 0.00006 0.00000 -0.00061 -0.00061 2.06810 R13 2.07805 0.00060 0.00000 0.00225 0.00225 2.08030 R14 2.05048 0.00047 0.00000 -0.00107 -0.00107 2.04941 R15 2.49143 0.07795 0.00000 0.01303 0.01368 2.50511 R16 2.72162 0.00609 0.00000 0.00657 0.00652 2.72814 R17 2.04716 0.00021 0.00000 -0.00373 -0.00373 2.04343 R18 2.82655 -0.00783 0.00000 -0.01349 -0.01305 2.81350 R19 2.06986 -0.00093 0.00000 -0.00125 -0.00125 2.06861 R20 2.08241 0.00053 0.00000 0.00205 0.00205 2.08445 R21 2.99863 0.00072 0.00000 0.00305 0.00296 3.00159 R22 2.05477 0.00276 0.00000 0.00578 0.00578 2.06055 R23 2.08194 -0.00015 0.00000 -0.00043 -0.00043 2.08151 R24 2.71666 0.01128 0.00000 -0.00245 -0.00306 2.71360 R25 2.33852 -0.03542 0.00000 -0.03170 -0.03170 2.30682 R26 2.64109 -0.00531 0.00000 -0.00085 -0.00114 2.63994 R27 2.38735 -0.07389 0.00000 -0.03563 -0.03563 2.35172 A1 1.94954 0.00115 0.00000 0.00265 0.00220 1.95174 A2 1.93370 -0.00295 0.00000 0.00341 0.00365 1.93734 A3 1.88927 0.00235 0.00000 0.00452 0.00455 1.89381 A4 1.93978 0.00307 0.00000 0.00124 0.00131 1.94109 A5 1.88809 -0.00355 0.00000 -0.00987 -0.00969 1.87840 A6 1.85992 -0.00017 0.00000 -0.00248 -0.00256 1.85736 A7 1.58628 0.00045 0.00000 -0.00027 -0.00052 1.58576 A8 1.99333 0.00879 0.00000 0.02103 0.02117 2.01451 A9 2.12676 -0.00879 0.00000 -0.01078 -0.01085 2.11590 A10 1.55775 -0.00189 0.00000 -0.00683 -0.00663 1.55111 A11 1.96329 -0.00014 0.00000 -0.00184 -0.00175 1.96154 A12 2.06468 0.00169 0.00000 -0.00402 -0.00418 2.06050 A13 1.79751 -0.00103 0.00000 -0.02827 -0.02815 1.76936 A14 2.06719 0.00260 0.00000 0.01425 0.01241 2.07959 A15 1.93643 0.00024 0.00000 0.02796 0.02786 1.96430 A16 1.67703 -0.00457 0.00000 -0.03955 -0.03896 1.63806 A17 1.98512 0.00111 0.00000 -0.00685 -0.00707 1.97805 A18 1.97738 0.00087 0.00000 0.01571 0.01466 1.99204 A19 1.94952 0.00427 0.00000 0.00667 0.00690 1.95642 A20 1.92025 0.00040 0.00000 -0.00429 -0.00431 1.91594 A21 1.91108 -0.00386 0.00000 -0.00368 -0.00380 1.90727 A22 1.94289 0.00075 0.00000 -0.00413 -0.00429 1.93860 A23 1.87485 -0.00247 0.00000 0.00312 0.00316 1.87801 A24 1.86245 0.00055 0.00000 0.00224 0.00227 1.86472 A25 1.51906 -0.00068 0.00000 0.02902 0.02841 1.54747 A26 1.77792 -0.00794 0.00000 0.02404 0.02377 1.80170 A27 1.09792 0.01360 0.00000 -0.00681 -0.00674 1.09118 A28 2.10296 0.00882 0.00000 0.03256 0.03113 2.13410 A29 2.14647 0.00762 0.00000 -0.00060 -0.00143 2.14504 A30 1.96927 -0.01403 0.00000 -0.01033 -0.00990 1.95937 A31 1.86510 -0.00076 0.00000 -0.02972 -0.02987 1.83522 A32 1.85800 -0.00928 0.00000 -0.01573 -0.01500 1.84300 A33 1.39127 0.01096 0.00000 -0.06028 -0.05988 1.33139 A34 2.11854 0.00701 0.00000 0.02483 0.02322 2.14176 A35 1.86581 -0.00534 0.00000 0.00856 0.00704 1.87285 A36 2.19128 -0.00206 0.00000 0.01615 0.01341 2.20469 A37 1.92276 0.00140 0.00000 0.00664 0.00684 1.92960 A38 1.79774 0.00328 0.00000 0.01262 0.01252 1.81026 A39 2.04282 -0.00453 0.00000 -0.02015 -0.02063 2.02219 A40 1.86435 -0.00076 0.00000 0.00199 0.00191 1.86626 A41 1.91906 0.00394 0.00000 0.01394 0.01392 1.93297 A42 1.90585 -0.00335 0.00000 -0.01428 -0.01388 1.89197 A43 1.86233 0.01374 0.00000 0.03634 0.03641 1.89873 A44 1.94004 -0.00503 0.00000 -0.01749 -0.01739 1.92265 A45 1.92304 -0.00337 0.00000 -0.00389 -0.00408 1.91896 A46 1.95653 -0.00302 0.00000 -0.01383 -0.01392 1.94260 A47 1.91667 -0.00564 0.00000 -0.00425 -0.00420 1.91247 A48 1.86591 0.00292 0.00000 0.00259 0.00248 1.86838 A49 1.81586 -0.00069 0.00000 0.00337 0.00330 1.81916 A50 2.34731 0.00057 0.00000 -0.00363 -0.00375 2.34357 A51 2.07580 0.00101 0.00000 0.00699 0.00698 2.08277 A52 1.84995 0.00588 0.00000 0.00085 0.00160 1.85155 A53 2.26655 0.00469 0.00000 -0.00095 -0.00135 2.26520 A54 2.16539 -0.01050 0.00000 0.00067 0.00027 2.16566 A55 1.91681 0.01433 0.00000 0.00203 0.00173 1.91855 D1 -1.23614 -0.00307 0.00000 -0.03107 -0.03102 -1.26716 D2 -2.79959 -0.00131 0.00000 -0.02372 -0.02369 -2.82327 D3 0.81263 -0.00591 0.00000 -0.03718 -0.03712 0.77551 D4 0.93670 -0.00042 0.00000 -0.02497 -0.02495 0.91175 D5 -0.62674 0.00135 0.00000 -0.01761 -0.01762 -0.64436 D6 2.98548 -0.00326 0.00000 -0.03108 -0.03106 2.95442 D7 2.97014 -0.00089 0.00000 -0.02339 -0.02330 2.94684 D8 1.40670 0.00088 0.00000 -0.01603 -0.01597 1.39073 D9 -1.26427 -0.00372 0.00000 -0.02950 -0.02941 -1.29368 D10 0.09846 -0.00458 0.00000 0.00519 0.00540 0.10386 D11 2.26543 -0.00029 0.00000 0.00149 0.00161 2.26704 D12 -1.97608 -0.00166 0.00000 -0.00046 -0.00036 -1.97645 D13 -2.07098 -0.00387 0.00000 -0.00215 -0.00199 -2.07297 D14 0.09599 0.00042 0.00000 -0.00585 -0.00578 0.09021 D15 2.13766 -0.00095 0.00000 -0.00780 -0.00776 2.12991 D16 2.17606 -0.00327 0.00000 0.00605 0.00613 2.18219 D17 -1.94015 0.00102 0.00000 0.00234 0.00233 -1.93782 D18 0.10152 -0.00035 0.00000 0.00040 0.00036 0.10188 D19 -0.74308 -0.01112 0.00000 -0.06580 -0.06622 -0.80930 D20 1.36092 -0.00274 0.00000 -0.02473 -0.02518 1.33574 D21 -3.00684 -0.01425 0.00000 -0.04786 -0.04786 -3.05470 D22 1.25012 -0.00235 0.00000 -0.04484 -0.04510 1.20502 D23 -2.92906 0.00603 0.00000 -0.00377 -0.00406 -2.93312 D24 -1.01364 -0.00548 0.00000 -0.02691 -0.02674 -1.04038 D25 -2.92975 -0.00141 0.00000 -0.05294 -0.05321 -2.98296 D26 -0.82575 0.00697 0.00000 -0.01187 -0.01217 -0.83792 D27 1.08968 -0.00454 0.00000 -0.03501 -0.03486 1.05482 D28 -0.76892 0.00467 0.00000 0.00860 0.00825 -0.76067 D29 -2.90698 0.00248 0.00000 0.01253 0.01255 -2.89444 D30 1.31100 0.00416 0.00000 0.02275 0.02272 1.33372 D31 1.08248 -0.00020 0.00000 0.00026 -0.00030 1.08218 D32 -1.05558 -0.00239 0.00000 0.00419 0.00400 -1.05158 D33 -3.12079 -0.00072 0.00000 0.01441 0.01417 -3.10662 D34 2.86162 -0.00176 0.00000 -0.01166 -0.01194 2.84968 D35 0.72356 -0.00396 0.00000 -0.00773 -0.00764 0.71591 D36 -1.34165 -0.00228 0.00000 0.00249 0.00253 -1.33912 D37 1.22231 0.00503 0.00000 -0.00369 -0.00395 1.21835 D38 -0.93190 0.00084 0.00000 0.00004 -0.00021 -0.93211 D39 -2.96494 0.00123 0.00000 -0.00226 -0.00247 -2.96741 D40 3.04443 -0.00011 0.00000 -0.06319 -0.06337 2.98107 D41 0.89023 -0.00429 0.00000 -0.05945 -0.05962 0.83060 D42 -1.14281 -0.00391 0.00000 -0.06175 -0.06188 -1.20469 D43 -0.90791 0.00420 0.00000 0.00698 0.00746 -0.90046 D44 -3.06212 0.00002 0.00000 0.01071 0.01120 -3.05092 D45 1.18803 0.00041 0.00000 0.00842 0.00894 1.19697 D46 -0.90476 0.00144 0.00000 -0.03496 -0.03424 -0.93899 D47 1.38278 0.00348 0.00000 -0.03419 -0.03430 1.34848 D48 -2.73213 0.00406 0.00000 -0.03115 -0.03152 -2.76365 D49 -3.01788 0.00049 0.00000 -0.02942 -0.02893 -3.04680 D50 -0.73034 0.00252 0.00000 -0.02865 -0.02899 -0.75933 D51 1.43793 0.00310 0.00000 -0.02561 -0.02621 1.41172 D52 1.19229 0.00165 0.00000 -0.02285 -0.02211 1.17018 D53 -2.80336 0.00368 0.00000 -0.02208 -0.02218 -2.82553 D54 -0.63508 0.00426 0.00000 -0.01904 -0.01940 -0.65448 D55 -3.10262 -0.00250 0.00000 -0.03381 -0.03399 -3.13660 D56 -1.11902 -0.00114 0.00000 -0.02245 -0.02247 -1.14150 D57 0.97167 -0.00551 0.00000 -0.04252 -0.04231 0.92936 D58 1.16384 -0.00206 0.00000 -0.01249 -0.01236 1.15148 D59 -3.13575 -0.00070 0.00000 -0.00113 -0.00085 -3.13660 D60 -1.04506 -0.00506 0.00000 -0.02120 -0.02069 -1.06575 D61 -0.72791 0.00245 0.00000 0.03139 0.03156 -0.69634 D62 1.25569 0.00380 0.00000 0.04274 0.04307 1.29876 D63 -2.93681 -0.00056 0.00000 0.02268 0.02324 -2.91357 D64 -0.20913 -0.00047 0.00000 0.03440 0.03363 -0.17550 D65 -2.34044 0.00789 0.00000 0.06486 0.06480 -2.27564 D66 1.25859 0.00970 0.00000 -0.03653 -0.03711 1.22147 D67 1.42412 -0.00388 0.00000 0.09139 0.09160 1.51572 D68 -0.70719 0.00448 0.00000 0.12185 0.12278 -0.58442 D69 2.89183 0.00628 0.00000 0.02046 0.02086 2.91269 D70 -1.35034 -0.01178 0.00000 0.03336 0.03304 -1.31730 D71 2.80153 -0.00342 0.00000 0.06382 0.06422 2.86575 D72 0.11737 -0.00161 0.00000 -0.03756 -0.03769 0.07968 D73 -1.70843 0.00011 0.00000 0.00029 0.00064 -1.70779 D74 1.76701 -0.00328 0.00000 -0.02614 -0.02600 1.74101 D75 -2.86632 -0.00515 0.00000 -0.03624 -0.03560 -2.90192 D76 0.60913 -0.00854 0.00000 -0.06267 -0.06224 0.54688 D77 -0.10237 0.00309 0.00000 0.03137 0.03123 -0.07114 D78 -2.91011 -0.00030 0.00000 0.00495 0.00459 -2.90552 D79 1.74116 0.00249 0.00000 -0.01950 -0.01949 1.72167 D80 -1.34658 0.00158 0.00000 -0.03162 -0.03175 -1.37833 D81 -0.08538 -0.00021 0.00000 0.02872 0.02905 -0.05633 D82 3.11006 -0.00112 0.00000 0.01661 0.01679 3.12685 D83 -2.74513 -0.00130 0.00000 -0.08088 -0.08079 -2.82592 D84 0.45031 -0.00221 0.00000 -0.09299 -0.09305 0.35726 D85 -0.14752 0.00123 0.00000 0.03563 0.03550 -0.11202 D86 1.98017 0.00232 0.00000 0.02975 0.02945 2.00962 D87 -2.23157 0.00034 0.00000 0.02143 0.02114 -2.21042 D88 -2.35824 -0.00053 0.00000 0.03047 0.03069 -2.32755 D89 -0.23056 0.00055 0.00000 0.02460 0.02463 -0.20592 D90 1.84090 -0.00143 0.00000 0.01628 0.01633 1.85722 D91 1.88472 0.00008 0.00000 0.02839 0.02861 1.91334 D92 -2.27078 0.00116 0.00000 0.02252 0.02256 -2.24821 D93 -0.19933 -0.00082 0.00000 0.01420 0.01426 -0.18507 D94 0.04168 -0.00134 0.00000 -0.00990 -0.00996 0.03172 D95 2.91289 0.00137 0.00000 0.00916 0.00943 2.92233 D96 0.02292 0.00239 0.00000 -0.01033 -0.01048 0.01244 D97 3.11461 0.00379 0.00000 0.00083 0.00083 3.11545 Item Value Threshold Converged? Maximum Force 0.077948 0.000450 NO RMS Force 0.009753 0.000300 NO Maximum Displacement 0.154891 0.001800 NO RMS Displacement 0.036727 0.001200 NO Predicted change in Energy=-4.653116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108408 -1.220462 0.032394 2 6 0 0.337460 -1.222270 0.370900 3 6 0 -0.644984 1.302224 0.154814 4 6 0 -1.706570 0.261719 -0.012654 5 1 0 -1.291621 -1.749608 -0.906188 6 1 0 -1.651892 -1.776289 0.814887 7 1 0 -2.259055 0.409833 -0.945671 8 1 0 -2.428483 0.387441 0.808867 9 6 0 0.987293 -0.201675 -2.212083 10 1 0 0.318740 -0.938591 -2.643517 11 6 0 0.663776 1.080715 -2.121784 12 1 0 0.051932 1.582375 -2.858856 13 1 0 -0.896913 2.345318 -0.007066 14 1 0 0.872363 -2.131714 0.122570 15 6 0 0.209306 1.059978 1.353430 16 1 0 0.970127 1.841377 1.447484 17 1 0 -0.486357 1.185442 2.200200 18 6 0 0.867876 -0.381861 1.454944 19 1 0 1.954911 -0.326336 1.389826 20 1 0 0.625308 -0.830493 2.431244 21 6 0 2.082615 -0.552208 -1.339397 22 6 0 1.649266 1.722899 -1.209065 23 8 0 2.479836 0.696650 -0.752372 24 8 0 2.822154 -1.518916 -1.246111 25 8 0 1.743095 2.909621 -0.846288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484967 0.000000 3 C 2.567819 2.717529 0.000000 4 C 1.598964 2.554877 1.495882 0.000000 5 H 1.092932 2.136105 3.295079 2.239648 0.000000 6 H 1.103002 2.112246 3.305572 2.200293 1.758581 7 H 2.222265 3.337516 2.147709 1.094394 2.366574 8 H 2.220553 3.230082 2.108431 1.100846 2.966622 9 C 3.235362 2.852315 3.244726 3.508436 3.048755 10 H 3.045768 3.027794 3.712233 3.530448 2.503861 11 C 3.616150 3.409355 2.635303 3.276847 3.648559 12 H 4.190658 4.287060 3.105863 3.596850 4.089029 13 H 3.572264 3.793971 1.085227 2.235388 4.211013 14 H 2.182194 1.083918 3.754373 3.521038 2.426350 15 C 2.946509 2.488061 1.491702 2.484751 3.905436 16 H 3.962026 3.308359 2.137818 3.433953 4.852881 17 H 3.297682 3.134022 2.054849 2.690522 4.348864 18 C 2.575384 1.470639 2.610599 3.032460 3.479814 19 H 3.467853 2.111174 3.307101 3.964745 4.223429 20 H 2.985352 2.116923 3.368124 3.550102 3.956999 21 C 3.537090 2.533705 3.620964 4.096419 3.606508 22 C 4.220114 3.590424 2.701984 3.850725 4.560576 23 O 4.143269 3.087681 3.309715 4.273447 4.497969 24 O 4.144028 2.979333 4.684279 5.020101 4.134236 25 O 5.095168 4.530991 3.047762 4.427925 5.560710 6 7 8 9 10 6 H 0.000000 7 H 2.871818 0.000000 8 H 2.298881 1.762842 0.000000 9 C 4.313613 3.537869 4.597904 0.000000 10 H 4.067639 3.368376 4.607011 1.084502 0.000000 11 C 4.706255 3.221222 4.316412 1.325648 2.113966 12 H 5.261181 3.221148 4.586122 2.115667 2.544175 13 H 4.270040 2.546077 2.616244 3.859988 4.383234 14 H 2.641495 4.172096 4.208650 3.031315 3.062888 15 C 3.434894 3.435311 2.776110 3.861336 4.470105 16 H 4.512502 4.266629 3.751308 4.191276 4.988870 17 H 3.471227 3.693309 2.518823 4.854274 5.349887 18 C 2.950142 4.020875 3.446045 3.673393 4.172395 19 H 3.929624 4.873808 4.478966 3.731699 4.395426 20 H 2.948352 4.611021 3.666212 4.699674 5.085161 21 C 4.481725 4.464375 5.084091 1.443671 2.227392 22 C 5.219037 4.131403 4.741681 2.268973 3.303253 23 O 5.063883 4.751497 5.159911 2.272758 3.304660 24 O 4.932651 5.443255 5.952001 2.456612 2.925167 25 O 6.020232 4.719748 5.148106 3.480919 4.479682 11 12 13 14 15 11 C 0.000000 12 H 1.081337 0.000000 13 H 2.916677 3.100822 0.000000 14 H 3.924327 4.832853 4.815699 0.000000 15 C 3.504866 4.247472 2.174113 3.484474 0.000000 16 H 3.662258 4.410752 2.419816 4.189321 1.094659 17 H 4.473625 5.103073 2.527032 4.143210 1.103044 18 C 3.869596 4.809663 3.562227 2.199369 1.588370 19 H 3.997278 5.031481 4.149933 2.457079 2.229423 20 H 4.938042 5.842589 4.283490 2.661613 2.215541 21 C 2.300363 3.314947 4.364441 2.469189 3.655099 22 C 1.488841 2.300660 2.883615 4.151491 3.013193 23 O 2.306701 3.334142 3.830930 3.368848 3.117967 24 O 3.490484 4.460166 5.504452 2.459775 4.498364 25 O 2.477239 2.944834 2.827079 5.206911 3.257675 16 17 18 19 20 16 H 0.000000 17 H 1.765836 0.000000 18 C 2.225601 2.201317 0.000000 19 H 2.381619 2.983617 1.090398 0.000000 20 H 2.868026 2.313693 1.101486 1.762546 0.000000 21 C 3.838436 4.706144 3.051713 2.741529 4.052026 22 C 2.744544 4.058673 3.483896 3.323706 4.562910 23 O 2.903273 4.213657 2.938341 2.431267 3.988340 24 O 4.687967 5.489704 3.522470 3.020351 4.338547 25 O 2.645754 4.150221 4.110417 3.939097 5.097069 21 22 23 24 25 21 C 0.000000 22 C 2.319675 0.000000 23 O 1.435977 1.396998 0.000000 24 O 1.220715 3.447667 2.295581 0.000000 25 O 3.513216 1.244475 2.334276 4.575605 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093869 -1.028286 -0.721081 2 6 0 -1.109139 -1.326412 0.349693 3 6 0 -1.230090 1.332621 -0.197919 4 6 0 -2.226749 0.542996 -0.985846 5 1 0 -1.847036 -1.564853 -1.640684 6 1 0 -3.082446 -1.397691 -0.400350 7 1 0 -2.132507 0.747284 -2.056865 8 1 0 -3.230829 0.878760 -0.684271 9 6 0 1.049212 -0.647111 -1.386905 10 1 0 0.581240 -1.245375 -2.161002 11 6 0 1.020730 0.678142 -1.402198 12 1 0 1.038018 1.252516 -2.318215 13 1 0 -1.115914 2.392558 -0.400931 14 1 0 -0.741379 -2.345768 0.372987 15 6 0 -1.245687 0.987745 1.253285 16 1 0 -0.509385 1.586669 1.798655 17 1 0 -2.242351 1.319139 1.590250 18 6 0 -1.085832 -0.553865 1.600855 19 1 0 -0.158754 -0.743760 2.142550 20 1 0 -1.913011 -0.872481 2.254712 21 6 0 1.382399 -1.172035 -0.083975 22 6 0 1.461892 1.146148 -0.059443 23 8 0 1.658826 -0.005477 0.706443 24 8 0 1.716886 -2.269658 0.332541 25 8 0 1.601433 2.304302 0.374062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0711453 0.8635996 0.6890876 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 840.1948964576 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.33D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.005835 0.012064 0.001464 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.771796103 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002419829 0.011661764 0.004669993 2 6 -0.000755034 -0.030217369 -0.004514583 3 6 -0.011568508 0.001997987 0.005252522 4 6 0.004614622 -0.000319369 -0.013217619 5 1 0.000296606 -0.000945777 0.000727276 6 1 -0.000692539 0.000239648 -0.000029185 7 1 -0.002050414 0.001060218 0.001269819 8 1 0.000533594 -0.002289716 0.001214968 9 6 -0.020872534 -0.074975892 0.016554642 10 1 0.010529579 -0.004319663 -0.009837631 11 6 -0.004225354 0.059464950 0.021875723 12 1 -0.005449257 0.007715335 0.008333121 13 1 0.002937428 -0.000207007 -0.010329011 14 1 0.004750246 0.003059031 -0.004825156 15 6 0.009241525 0.008598887 -0.000832629 16 1 -0.000766535 -0.000322401 0.000317618 17 1 0.001098127 -0.001541281 0.001646525 18 6 -0.006179381 0.007966063 -0.008532694 19 1 0.001418280 -0.001259572 0.001286930 20 1 -0.001901536 0.001439575 0.000197297 21 6 0.031953581 -0.000191521 -0.010111021 22 6 -0.000145359 0.041317484 0.005932800 23 8 -0.002924203 0.013437988 0.002916104 24 8 -0.011700793 0.006989526 0.003279403 25 8 0.004277686 -0.048358888 -0.013245211 ------------------------------------------------------------------- Cartesian Forces: Max 0.074975892 RMS 0.015722174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060342831 RMS 0.007155655 Search for a saddle point. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03475 -0.00377 -0.00025 0.00383 0.00646 Eigenvalues --- 0.00901 0.00951 0.01362 0.01692 0.01943 Eigenvalues --- 0.02475 0.02781 0.02997 0.03177 0.03675 Eigenvalues --- 0.03757 0.04002 0.04241 0.04383 0.04614 Eigenvalues --- 0.04749 0.04813 0.05141 0.05350 0.05660 Eigenvalues --- 0.05869 0.06319 0.06475 0.06584 0.06975 Eigenvalues --- 0.07201 0.07723 0.07906 0.08282 0.09051 Eigenvalues --- 0.09529 0.10668 0.11386 0.12630 0.13532 Eigenvalues --- 0.15609 0.16649 0.17901 0.19288 0.23458 Eigenvalues --- 0.24218 0.24952 0.25443 0.27634 0.27998 Eigenvalues --- 0.28208 0.28256 0.28323 0.28429 0.28757 Eigenvalues --- 0.29180 0.29271 0.29341 0.29503 0.29599 Eigenvalues --- 0.30018 0.30234 0.31078 0.33609 0.34429 Eigenvalues --- 0.42922 0.47016 0.60827 4.62036 Eigenvectors required to have negative eigenvalues: R9 R27 D2 D70 A33 1 -0.45127 -0.22662 0.19969 -0.19290 0.18785 D5 D67 D66 D8 A32 1 0.18578 -0.17797 0.17527 0.17167 -0.15139 RFO step: Lambda0=2.037898663D-02 Lambda=-2.63120565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.04136034 RMS(Int)= 0.00343478 Iteration 2 RMS(Cart)= 0.00532524 RMS(Int)= 0.00041706 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00041703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80618 0.00356 0.00000 0.00448 0.00427 2.81045 R2 3.02160 0.00639 0.00000 0.00979 0.00987 3.03147 R3 2.06534 -0.00022 0.00000 -0.00013 -0.00013 2.06521 R4 2.08437 0.00020 0.00000 -0.00153 -0.00153 2.08284 R5 5.39009 -0.00928 0.00000 0.07276 0.07263 5.46272 R6 2.04831 0.00088 0.00000 -0.00159 -0.00159 2.04672 R7 2.77911 0.00284 0.00000 0.00640 0.00659 2.78569 R8 2.82681 0.00303 0.00000 -0.01186 -0.01156 2.81525 R9 4.98000 -0.01437 0.00000 0.24766 0.24764 5.22764 R10 2.05078 0.00066 0.00000 -0.00119 -0.00119 2.04959 R11 2.81891 0.00124 0.00000 -0.00735 -0.00736 2.81154 R12 2.06810 0.00009 0.00000 -0.00086 -0.00086 2.06724 R13 2.08030 0.00030 0.00000 0.00206 0.00206 2.08235 R14 2.04941 0.00036 0.00000 -0.00444 -0.00444 2.04497 R15 2.50511 0.06034 0.00000 0.00699 0.00726 2.51237 R16 2.72814 0.00777 0.00000 0.03108 0.03119 2.75933 R17 2.04343 0.00098 0.00000 0.00124 0.00124 2.04467 R18 2.81350 -0.00426 0.00000 -0.01334 -0.01303 2.80047 R19 2.06861 -0.00074 0.00000 -0.00107 -0.00107 2.06754 R20 2.08445 0.00039 0.00000 0.00065 0.00065 2.08510 R21 3.00159 0.00156 0.00000 0.00861 0.00885 3.01043 R22 2.06055 0.00128 0.00000 0.00171 0.00171 2.06226 R23 2.08151 0.00001 0.00000 0.00033 0.00033 2.08184 R24 2.71360 0.00953 0.00000 -0.04605 -0.04663 2.66697 R25 2.30682 -0.01238 0.00000 -0.00258 -0.00258 2.30424 R26 2.63994 -0.00332 0.00000 0.01579 0.01535 2.65529 R27 2.35172 -0.04965 0.00000 -0.01752 -0.01752 2.33420 A1 1.95174 0.00191 0.00000 0.01119 0.01102 1.96276 A2 1.93734 -0.00260 0.00000 -0.00324 -0.00298 1.93436 A3 1.89381 0.00144 0.00000 0.00101 0.00088 1.89469 A4 1.94109 0.00176 0.00000 -0.00288 -0.00295 1.93814 A5 1.87840 -0.00269 0.00000 -0.00812 -0.00798 1.87042 A6 1.85736 0.00007 0.00000 0.00145 0.00141 1.85877 A7 1.58576 0.00042 0.00000 0.01129 0.01122 1.59698 A8 2.01451 0.00701 0.00000 0.02423 0.02444 2.03894 A9 2.11590 -0.00694 0.00000 -0.02117 -0.02137 2.09453 A10 1.55111 -0.00179 0.00000 -0.01431 -0.01418 1.53693 A11 1.96154 -0.00037 0.00000 -0.00288 -0.00287 1.95867 A12 2.06050 0.00145 0.00000 0.00196 0.00195 2.06245 A13 1.76936 -0.00068 0.00000 -0.02917 -0.02900 1.74035 A14 2.07959 0.00202 0.00000 0.01515 0.01367 2.09327 A15 1.96430 -0.00020 0.00000 0.01676 0.01610 1.98039 A16 1.63806 -0.00402 0.00000 -0.02518 -0.02457 1.61349 A17 1.97805 0.00024 0.00000 -0.02034 -0.02057 1.95748 A18 1.99204 0.00153 0.00000 0.02177 0.02087 2.01291 A19 1.95642 0.00319 0.00000 0.00972 0.01012 1.96654 A20 1.91594 0.00079 0.00000 0.00024 0.00014 1.91608 A21 1.90727 -0.00351 0.00000 -0.01592 -0.01617 1.89110 A22 1.93860 0.00053 0.00000 0.00630 0.00591 1.94452 A23 1.87801 -0.00159 0.00000 -0.00022 -0.00009 1.87792 A24 1.86472 0.00029 0.00000 -0.00113 -0.00110 1.86361 A25 1.54747 -0.00083 0.00000 0.02850 0.02846 1.57593 A26 1.80170 -0.00650 0.00000 0.00939 0.00873 1.81042 A27 1.09118 0.01241 0.00000 0.01258 0.01293 1.10411 A28 2.13410 0.00699 0.00000 0.01975 0.01884 2.15293 A29 2.14504 0.00651 0.00000 0.02030 0.01960 2.16465 A30 1.95937 -0.01160 0.00000 -0.02227 -0.02241 1.93696 A31 1.83522 0.00006 0.00000 -0.00472 -0.00531 1.82991 A32 1.84300 -0.00847 0.00000 -0.02088 -0.02044 1.82256 A33 1.33139 0.00965 0.00000 -0.05926 -0.05890 1.27249 A34 2.14176 0.00566 0.00000 0.02377 0.02313 2.16489 A35 1.87285 -0.00356 0.00000 0.00796 0.00739 1.88024 A36 2.20469 -0.00250 0.00000 -0.00149 -0.00398 2.20071 A37 1.92960 0.00077 0.00000 -0.00053 -0.00049 1.92911 A38 1.81026 0.00189 0.00000 0.00910 0.00921 1.81947 A39 2.02219 -0.00197 0.00000 -0.00810 -0.00836 2.01383 A40 1.86626 -0.00033 0.00000 0.00192 0.00187 1.86813 A41 1.93297 0.00208 0.00000 0.00167 0.00157 1.93454 A42 1.89197 -0.00251 0.00000 -0.00295 -0.00268 1.88929 A43 1.89873 0.00910 0.00000 0.03097 0.03102 1.92975 A44 1.92265 -0.00313 0.00000 -0.00525 -0.00534 1.91730 A45 1.91896 -0.00193 0.00000 -0.00473 -0.00468 1.91427 A46 1.94260 -0.00141 0.00000 -0.00201 -0.00232 1.94029 A47 1.91247 -0.00444 0.00000 -0.01615 -0.01602 1.89644 A48 1.86838 0.00153 0.00000 -0.00385 -0.00393 1.86445 A49 1.81916 -0.00026 0.00000 0.01593 0.01619 1.83535 A50 2.34357 0.00043 0.00000 -0.01683 -0.01711 2.32646 A51 2.08277 0.00052 0.00000 0.00746 0.00735 2.09012 A52 1.85155 0.00439 0.00000 0.00179 0.00203 1.85358 A53 2.26520 0.00634 0.00000 0.04193 0.04127 2.30647 A54 2.16566 -0.01066 0.00000 -0.04190 -0.04255 2.12311 A55 1.91855 0.01114 0.00000 -0.00091 -0.00123 1.91731 D1 -1.26716 -0.00186 0.00000 -0.03189 -0.03165 -1.29881 D2 -2.82327 -0.00013 0.00000 -0.02161 -0.02161 -2.84489 D3 0.77551 -0.00429 0.00000 -0.03451 -0.03447 0.74103 D4 0.91175 -0.00008 0.00000 -0.02976 -0.02953 0.88222 D5 -0.64436 0.00164 0.00000 -0.01947 -0.01950 -0.66386 D6 2.95442 -0.00251 0.00000 -0.03238 -0.03236 2.92206 D7 2.94684 -0.00061 0.00000 -0.02923 -0.02899 2.91785 D8 1.39073 0.00112 0.00000 -0.01894 -0.01895 1.37177 D9 -1.29368 -0.00304 0.00000 -0.03185 -0.03182 -1.32549 D10 0.10386 -0.00365 0.00000 0.00600 0.00639 0.11025 D11 2.26704 -0.00013 0.00000 0.02117 0.02143 2.28847 D12 -1.97645 -0.00136 0.00000 0.01070 0.01092 -1.96553 D13 -2.07297 -0.00301 0.00000 0.00404 0.00426 -2.06871 D14 0.09021 0.00051 0.00000 0.01920 0.01930 0.10951 D15 2.12991 -0.00072 0.00000 0.00873 0.00879 2.13870 D16 2.18219 -0.00247 0.00000 0.00865 0.00881 2.19100 D17 -1.93782 0.00105 0.00000 0.02381 0.02385 -1.91397 D18 0.10188 -0.00018 0.00000 0.01334 0.01334 0.11522 D19 -0.80930 -0.00888 0.00000 -0.08361 -0.08383 -0.89313 D20 1.33574 -0.00268 0.00000 -0.05445 -0.05491 1.28082 D21 -3.05470 -0.01180 0.00000 -0.08309 -0.08305 -3.13775 D22 1.20502 -0.00189 0.00000 -0.05964 -0.05974 1.14528 D23 -2.93312 0.00432 0.00000 -0.03048 -0.03083 -2.96395 D24 -1.04038 -0.00481 0.00000 -0.05912 -0.05896 -1.09934 D25 -2.98296 -0.00119 0.00000 -0.06474 -0.06468 -3.04764 D26 -0.83792 0.00501 0.00000 -0.03558 -0.03577 -0.87369 D27 1.05482 -0.00411 0.00000 -0.06422 -0.06390 0.99092 D28 -0.76067 0.00403 0.00000 0.00775 0.00755 -0.75312 D29 -2.89444 0.00185 0.00000 -0.00652 -0.00656 -2.90100 D30 1.33372 0.00303 0.00000 0.00422 0.00421 1.33793 D31 1.08218 0.00016 0.00000 0.00780 0.00745 1.08964 D32 -1.05158 -0.00202 0.00000 -0.00647 -0.00666 -1.05824 D33 -3.10662 -0.00083 0.00000 0.00427 0.00411 -3.10251 D34 2.84968 -0.00155 0.00000 -0.01084 -0.01101 2.83867 D35 0.71591 -0.00372 0.00000 -0.02511 -0.02512 0.69079 D36 -1.33912 -0.00254 0.00000 -0.01437 -0.01435 -1.35347 D37 1.21835 0.00392 0.00000 -0.02090 -0.02096 1.19740 D38 -0.93211 0.00018 0.00000 -0.03292 -0.03307 -0.96519 D39 -2.96741 0.00047 0.00000 -0.03487 -0.03494 -3.00235 D40 2.98107 -0.00063 0.00000 -0.06376 -0.06377 2.91730 D41 0.83060 -0.00438 0.00000 -0.07578 -0.07589 0.75472 D42 -1.20469 -0.00408 0.00000 -0.07773 -0.07776 -1.28245 D43 -0.90046 0.00414 0.00000 0.01283 0.01332 -0.88714 D44 -3.05092 0.00040 0.00000 0.00081 0.00120 -3.04972 D45 1.19697 0.00069 0.00000 -0.00114 -0.00067 1.19630 D46 -0.93899 0.00166 0.00000 -0.04003 -0.03980 -0.97879 D47 1.34848 0.00339 0.00000 -0.02693 -0.02749 1.32100 D48 -2.76365 0.00333 0.00000 -0.03644 -0.03665 -2.80031 D49 -3.04680 0.00080 0.00000 -0.04308 -0.04270 -3.08950 D50 -0.75933 0.00253 0.00000 -0.02998 -0.03038 -0.78971 D51 1.41172 0.00247 0.00000 -0.03949 -0.03955 1.37217 D52 1.17018 0.00112 0.00000 -0.04816 -0.04769 1.12249 D53 -2.82553 0.00285 0.00000 -0.03506 -0.03538 -2.86091 D54 -0.65448 0.00278 0.00000 -0.04457 -0.04454 -0.69902 D55 -3.13660 -0.00235 0.00000 -0.05009 -0.05034 3.09625 D56 -1.14150 -0.00141 0.00000 -0.04336 -0.04356 -1.18505 D57 0.92936 -0.00429 0.00000 -0.04517 -0.04515 0.88421 D58 1.15148 -0.00152 0.00000 -0.01094 -0.01086 1.14061 D59 -3.13660 -0.00058 0.00000 -0.00421 -0.00409 -3.14069 D60 -1.06575 -0.00345 0.00000 -0.00602 -0.00568 -1.07142 D61 -0.69634 0.00244 0.00000 0.01966 0.01995 -0.67639 D62 1.29876 0.00338 0.00000 0.02639 0.02673 1.32549 D63 -2.91357 0.00051 0.00000 0.02459 0.02514 -2.88843 D64 -0.17550 -0.00057 0.00000 0.04596 0.04558 -0.12992 D65 -2.27564 0.00712 0.00000 0.06252 0.06277 -2.21287 D66 1.22147 0.00900 0.00000 -0.01698 -0.01727 1.20421 D67 1.51572 -0.00371 0.00000 0.09327 0.09309 1.60881 D68 -0.58442 0.00397 0.00000 0.10982 0.11027 -0.47414 D69 2.91269 0.00586 0.00000 0.03032 0.03024 2.94294 D70 -1.31730 -0.01095 0.00000 0.03071 0.03068 -1.28662 D71 2.86575 -0.00327 0.00000 0.04727 0.04787 2.91361 D72 0.07968 -0.00139 0.00000 -0.03224 -0.03217 0.04751 D73 -1.70779 -0.00003 0.00000 -0.00480 -0.00353 -1.71132 D74 1.74101 -0.00279 0.00000 -0.03403 -0.03317 1.70785 D75 -2.90192 -0.00472 0.00000 -0.04073 -0.04049 -2.94242 D76 0.54688 -0.00748 0.00000 -0.06996 -0.07013 0.47675 D77 -0.07114 0.00265 0.00000 0.02210 0.02219 -0.04896 D78 -2.90552 -0.00012 0.00000 -0.00713 -0.00745 -2.91297 D79 1.72167 0.00298 0.00000 0.00592 0.00537 1.72705 D80 -1.37833 0.00121 0.00000 -0.04183 -0.04310 -1.42143 D81 -0.05633 -0.00032 0.00000 0.02823 0.02842 -0.02791 D82 3.12685 -0.00209 0.00000 -0.01952 -0.02006 3.10679 D83 -2.82592 -0.00048 0.00000 -0.06170 -0.06089 -2.88681 D84 0.35726 -0.00224 0.00000 -0.10945 -0.10937 0.24789 D85 -0.11202 0.00074 0.00000 0.03830 0.03809 -0.07393 D86 2.00962 0.00199 0.00000 0.05110 0.05093 2.06055 D87 -2.21042 0.00021 0.00000 0.03488 0.03476 -2.17566 D88 -2.32755 -0.00054 0.00000 0.04434 0.04435 -2.28321 D89 -0.20592 0.00072 0.00000 0.05714 0.05719 -0.14873 D90 1.85722 -0.00106 0.00000 0.04093 0.04102 1.89825 D91 1.91334 0.00018 0.00000 0.04283 0.04279 1.95613 D92 -2.24821 0.00143 0.00000 0.05563 0.05564 -2.19258 D93 -0.18507 -0.00035 0.00000 0.03942 0.03947 -0.14560 D94 0.03172 -0.00179 0.00000 -0.00176 -0.00212 0.02961 D95 2.92233 0.00048 0.00000 0.01658 0.01707 2.93940 D96 0.01244 0.00204 0.00000 -0.01555 -0.01539 -0.00295 D97 3.11545 0.00415 0.00000 0.03119 0.02920 -3.13854 Item Value Threshold Converged? Maximum Force 0.060343 0.000450 NO RMS Force 0.007156 0.000300 NO Maximum Displacement 0.198183 0.001800 NO RMS Displacement 0.043447 0.001200 NO Predicted change in Energy=-3.921784D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129510 -1.208049 0.027607 2 6 0 0.318476 -1.246481 0.364797 3 6 0 -0.663098 1.318626 0.211299 4 6 0 -1.718665 0.284032 0.024773 5 1 0 -1.319879 -1.707002 -0.925891 6 1 0 -1.683231 -1.775002 0.793626 7 1 0 -2.288142 0.455501 -0.893373 8 1 0 -2.429014 0.378151 0.861912 9 6 0 1.031099 -0.229784 -2.245742 10 1 0 0.423613 -0.992653 -2.714830 11 6 0 0.681786 1.051841 -2.191364 12 1 0 0.039260 1.535695 -2.915076 13 1 0 -0.888931 2.362474 0.022282 14 1 0 0.854103 -2.154569 0.116738 15 6 0 0.220049 1.059977 1.380365 16 1 0 1.003395 1.821027 1.445283 17 1 0 -0.438846 1.198890 2.254451 18 6 0 0.844425 -0.403770 1.453955 19 1 0 1.934056 -0.370440 1.403610 20 1 0 0.583657 -0.849665 2.427009 21 6 0 2.131055 -0.511254 -1.327603 22 6 0 1.602786 1.731065 -1.249781 23 8 0 2.463034 0.735743 -0.756150 24 8 0 2.886784 -1.458744 -1.193605 25 8 0 1.703509 2.909560 -0.893784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487226 0.000000 3 C 2.575921 2.750785 0.000000 4 C 1.604187 2.570609 1.489764 0.000000 5 H 1.092864 2.135922 3.298331 2.242099 0.000000 6 H 1.102192 2.114252 3.309125 2.198184 1.758802 7 H 2.226663 3.357706 2.146171 1.093936 2.369602 8 H 2.213777 3.230365 2.103865 1.101934 2.962143 9 C 3.285323 2.890746 3.362280 3.602838 3.074293 10 H 3.159042 3.091858 3.883965 3.704686 2.598146 11 C 3.648524 3.456622 2.766348 3.356033 3.635836 12 H 4.189694 4.309992 3.211643 3.646871 4.039703 13 H 3.578622 3.820955 1.084595 2.237942 4.200640 14 H 2.199674 1.083076 3.791295 3.546035 2.452261 15 C 2.965671 2.522065 1.487805 2.489646 3.917444 16 H 3.966660 3.323577 2.133618 3.433630 4.844281 17 H 3.351001 3.181849 2.058906 2.728803 4.397158 18 C 2.564713 1.474126 2.604509 3.014144 3.470776 19 H 3.461273 2.111084 3.319602 3.958775 4.219131 20 H 2.969935 2.116720 3.341445 3.515209 3.949736 21 C 3.599083 2.586545 3.677496 4.157132 3.674252 22 C 4.211360 3.622443 2.727470 3.840629 4.524067 23 O 4.159204 3.128076 3.323916 4.277907 4.506245 24 O 4.205333 3.011624 4.721144 5.072659 4.222477 25 O 5.082289 4.557962 3.058286 4.410037 5.518564 6 7 8 9 10 6 H 0.000000 7 H 2.861298 0.000000 8 H 2.279677 1.762627 0.000000 9 C 4.358100 3.649093 4.690361 0.000000 10 H 4.166548 3.573300 4.775947 1.082151 0.000000 11 C 4.742838 3.295584 4.410605 1.329489 2.126176 12 H 5.261384 3.266635 4.658103 2.132761 2.565224 13 H 4.283058 2.536288 2.648465 3.943380 4.524536 14 H 2.653358 4.207908 4.212934 3.052447 3.090816 15 C 3.464656 3.438939 2.784101 3.933184 4.585341 16 H 4.535862 4.262416 3.768773 4.222589 5.055638 17 H 3.539285 3.725764 2.563892 4.945056 5.499131 18 C 2.950484 4.007651 3.417210 3.708486 4.231150 19 H 3.928058 4.877014 4.459844 3.762031 4.430590 20 H 2.943292 4.579915 3.610159 4.734877 5.146316 21 C 4.543726 4.544499 5.136074 1.460173 2.251999 22 C 5.221678 4.110159 4.748161 2.272376 3.309903 23 O 5.088925 4.761411 5.165088 2.280694 3.314063 24 O 4.993410 5.525788 5.988076 2.461890 2.932333 25 O 6.021834 4.685689 5.154440 3.483591 4.492394 11 12 13 14 15 11 C 0.000000 12 H 1.081995 0.000000 13 H 3.014156 3.189541 0.000000 14 H 3.954503 4.844988 4.842599 0.000000 15 C 3.601461 4.325483 2.184200 3.511706 0.000000 16 H 3.730989 4.474784 2.428785 4.194363 1.094095 17 H 4.587233 5.202502 2.557163 4.181772 1.103388 18 C 3.928563 4.847499 3.564592 2.203075 1.593052 19 H 4.063853 5.086713 4.164870 2.450603 2.232589 20 H 4.995471 5.875728 4.274233 2.667071 2.207806 21 C 2.299941 3.329516 4.381874 2.533221 3.667942 22 C 1.481947 2.292594 2.868009 4.186413 3.046307 23 O 2.309243 3.342987 3.806295 3.421183 3.114611 24 O 3.487202 4.476440 5.507823 2.516538 4.481155 25 O 2.485710 2.956831 2.803432 5.233359 3.285326 16 17 18 19 20 16 H 0.000000 17 H 1.766881 0.000000 18 C 2.230486 2.203656 0.000000 19 H 2.381259 2.969410 1.091303 0.000000 20 H 2.876206 2.296055 1.101661 1.760847 0.000000 21 C 3.794740 4.728646 3.066600 2.741926 4.075055 22 C 2.762377 4.090368 3.527438 3.400962 4.606254 23 O 2.855642 4.207033 2.966976 2.483550 4.022198 24 O 4.611700 5.478314 3.506247 2.972813 4.334076 25 O 2.673256 4.174621 4.150670 4.011181 5.139407 21 22 23 24 25 21 C 0.000000 22 C 2.305021 0.000000 23 O 1.411301 1.405121 0.000000 24 O 1.219352 3.438995 2.277433 0.000000 25 O 3.474617 1.235204 2.306795 4.535649 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.082870 -1.026167 -0.792585 2 6 0 -1.114884 -1.375951 0.280957 3 6 0 -1.289229 1.336520 -0.142037 4 6 0 -2.247135 0.558899 -0.976975 5 1 0 -1.806899 -1.504494 -1.735663 6 1 0 -3.072281 -1.425852 -0.516643 7 1 0 -2.157359 0.819782 -2.035548 8 1 0 -3.265775 0.840734 -0.665209 9 6 0 1.124032 -0.641904 -1.393810 10 1 0 0.740014 -1.265830 -2.190239 11 6 0 1.077246 0.686527 -1.418744 12 1 0 1.064266 1.275166 -2.326515 13 1 0 -1.150014 2.396733 -0.323462 14 1 0 -0.733226 -2.389550 0.283617 15 6 0 -1.284811 0.929630 1.289041 16 1 0 -0.534322 1.497446 1.847069 17 1 0 -2.273460 1.244906 1.664061 18 6 0 -1.125860 -0.633137 1.554203 19 1 0 -0.214957 -0.846939 2.115884 20 1 0 -1.970298 -0.973013 2.174739 21 6 0 1.438016 -1.128895 -0.053527 22 6 0 1.432452 1.176086 -0.065849 23 8 0 1.643312 0.032054 0.722246 24 8 0 1.775348 -2.216155 0.383385 25 8 0 1.557910 2.314258 0.397352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0702104 0.8461848 0.6811508 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.8769863259 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.25D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.007919 0.007390 -0.008750 Ang= -1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -613.774891095 A.U. after 16 cycles NFock= 16 Conv=0.50D-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 0.000824055 0.009290375 0.002818825 2 6 -0.004943066 -0.021710720 -0.000484249 3 6 -0.010158365 0.001180150 0.007462680 4 6 0.003598400 -0.000713952 -0.010551186 5 1 -0.000190857 -0.001334567 0.000506194 6 1 -0.000792711 0.000240147 -0.000000529 7 1 -0.001743213 0.001218022 0.000985699 8 1 0.000426997 -0.002046320 0.000866571 9 6 -0.012412914 -0.059191251 0.019715983 10 1 0.009488404 -0.004579476 -0.007704913 11 6 -0.005939369 0.048717139 0.015588040 12 1 -0.004317202 0.006100620 0.007504219 13 1 0.003383995 -0.000544428 -0.010404989 14 1 0.004388600 0.002994369 -0.006039226 15 6 0.006448786 0.006680114 -0.003132050 16 1 -0.000542659 0.000029388 0.000577584 17 1 0.001499042 -0.001826618 0.001766852 18 6 -0.002979901 0.005139045 -0.007011326 19 1 0.001229084 -0.000965350 0.001470736 20 1 -0.001576099 0.000971832 0.000049361 21 6 0.024005678 -0.002723342 -0.013668773 22 6 0.006631182 0.033777834 0.006516209 23 8 -0.005500329 0.011382220 0.002897000 24 8 -0.010314656 0.003820960 0.002619120 25 8 -0.000512880 -0.035906193 -0.012347833 ------------------------------------------------------------------- Cartesian Forces: Max 0.059191251 RMS 0.012643022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048932140 RMS 0.005618060 Search for a saddle point. Step number 17 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03220 -0.00435 -0.00129 0.00307 0.00679 Eigenvalues --- 0.00945 0.01048 0.01318 0.01671 0.01946 Eigenvalues --- 0.02462 0.02932 0.02995 0.03255 0.03733 Eigenvalues --- 0.03795 0.04063 0.04233 0.04379 0.04609 Eigenvalues --- 0.04754 0.04815 0.05112 0.05343 0.05711 Eigenvalues --- 0.05869 0.06324 0.06477 0.06584 0.06969 Eigenvalues --- 0.07222 0.07726 0.08023 0.08362 0.09022 Eigenvalues --- 0.09535 0.10681 0.11365 0.12629 0.13498 Eigenvalues --- 0.15605 0.16666 0.17846 0.19295 0.23455 Eigenvalues --- 0.24228 0.24974 0.25444 0.27620 0.27998 Eigenvalues --- 0.28201 0.28255 0.28323 0.28428 0.28756 Eigenvalues --- 0.29180 0.29261 0.29340 0.29504 0.29592 Eigenvalues --- 0.30006 0.30211 0.31063 0.33605 0.34375 Eigenvalues --- 0.42897 0.46921 0.60813 4.62282 Eigenvectors required to have negative eigenvalues: R9 R27 D2 D70 D5 1 -0.43312 -0.21643 0.19901 -0.19107 0.18501 D66 A33 A32 D8 D67 1 0.18385 0.18047 -0.17245 0.16979 -0.16897 RFO step: Lambda0=1.581629957D-02 Lambda=-2.09212368D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.04928387 RMS(Int)= 0.00329606 Iteration 2 RMS(Cart)= 0.00520640 RMS(Int)= 0.00052349 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00052346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81045 0.00141 0.00000 -0.00937 -0.00965 2.80080 R2 3.03147 0.00444 0.00000 0.00401 0.00391 3.03538 R3 2.06521 0.00020 0.00000 0.00138 0.00138 2.06660 R4 2.08284 0.00027 0.00000 -0.00057 -0.00057 2.08227 R5 5.46272 -0.00813 0.00000 0.03521 0.03563 5.49835 R6 2.04672 0.00104 0.00000 0.00037 0.00037 2.04709 R7 2.78569 0.00160 0.00000 -0.00337 -0.00329 2.78240 R8 2.81525 0.00234 0.00000 -0.01442 -0.01420 2.80105 R9 5.22764 -0.01167 0.00000 0.24379 0.24357 5.47121 R10 2.04959 0.00059 0.00000 -0.00036 -0.00036 2.04923 R11 2.81154 0.00070 0.00000 -0.01135 -0.01169 2.79986 R12 2.06724 0.00027 0.00000 -0.00036 -0.00036 2.06688 R13 2.08235 0.00021 0.00000 0.00202 0.00202 2.08438 R14 2.04497 0.00124 0.00000 0.00329 0.00329 2.04826 R15 2.51237 0.04893 0.00000 0.01542 0.01635 2.52872 R16 2.75933 0.00162 0.00000 -0.00523 -0.00531 2.75402 R17 2.04467 0.00027 0.00000 -0.00091 -0.00091 2.04377 R18 2.80047 -0.00359 0.00000 -0.00212 -0.00168 2.79880 R19 2.06754 -0.00033 0.00000 -0.00088 -0.00088 2.06666 R20 2.08510 0.00027 0.00000 0.00025 0.00025 2.08535 R21 3.01043 0.00181 0.00000 0.00833 0.00801 3.01845 R22 2.06226 0.00113 0.00000 0.00198 0.00198 2.06425 R23 2.08184 0.00002 0.00000 0.00110 0.00110 2.08294 R24 2.66697 0.01127 0.00000 0.05359 0.05298 2.71996 R25 2.30424 -0.00907 0.00000 -0.00002 -0.00002 2.30422 R26 2.65529 -0.00216 0.00000 -0.03337 -0.03366 2.62164 R27 2.33420 -0.03786 0.00000 -0.02307 -0.02307 2.31113 A1 1.96276 0.00176 0.00000 0.00088 0.00026 1.96302 A2 1.93436 -0.00182 0.00000 0.00241 0.00273 1.93710 A3 1.89469 0.00098 0.00000 0.00453 0.00457 1.89926 A4 1.93814 0.00120 0.00000 -0.00272 -0.00261 1.93552 A5 1.87042 -0.00215 0.00000 -0.00422 -0.00397 1.86645 A6 1.85877 -0.00007 0.00000 -0.00101 -0.00113 1.85764 A7 1.59698 0.00051 0.00000 -0.00180 -0.00205 1.59493 A8 2.03894 0.00479 0.00000 0.01226 0.01225 2.05120 A9 2.09453 -0.00448 0.00000 -0.00139 -0.00141 2.09312 A10 1.53693 -0.00220 0.00000 -0.02490 -0.02449 1.51244 A11 1.95867 -0.00061 0.00000 0.00243 0.00240 1.96106 A12 2.06245 0.00120 0.00000 0.00046 0.00012 2.06257 A13 1.74035 -0.00030 0.00000 -0.01389 -0.01395 1.72640 A14 2.09327 0.00130 0.00000 0.00184 -0.00010 2.09317 A15 1.98039 -0.00021 0.00000 0.02771 0.02760 2.00799 A16 1.61349 -0.00393 0.00000 -0.05130 -0.05057 1.56292 A17 1.95748 0.00002 0.00000 -0.01697 -0.01730 1.94018 A18 2.01291 0.00172 0.00000 0.02200 0.02049 2.03340 A19 1.96654 0.00225 0.00000 0.00432 0.00423 1.97077 A20 1.91608 0.00094 0.00000 0.00934 0.00941 1.92549 A21 1.89110 -0.00284 0.00000 -0.01716 -0.01720 1.87390 A22 1.94452 0.00005 0.00000 -0.00025 -0.00041 1.94411 A23 1.87792 -0.00082 0.00000 0.00453 0.00468 1.88260 A24 1.86361 0.00016 0.00000 -0.00189 -0.00187 1.86174 A25 1.57593 -0.00121 0.00000 0.00722 0.00609 1.58202 A26 1.81042 -0.00476 0.00000 0.05002 0.04957 1.85999 A27 1.10411 0.01004 0.00000 0.00061 0.00095 1.10506 A28 2.15293 0.00575 0.00000 0.03422 0.03232 2.18525 A29 2.16465 0.00363 0.00000 -0.01384 -0.01485 2.14979 A30 1.93696 -0.00810 0.00000 -0.00245 -0.00239 1.93456 A31 1.82991 -0.00064 0.00000 -0.05983 -0.05943 1.77049 A32 1.82256 -0.00650 0.00000 0.02292 0.02297 1.84553 A33 1.27249 0.00786 0.00000 -0.04443 -0.04403 1.22846 A34 2.16489 0.00457 0.00000 0.02517 0.02449 2.18938 A35 1.88024 -0.00194 0.00000 0.00520 0.00372 1.88397 A36 2.20071 -0.00283 0.00000 -0.01061 -0.01115 2.18956 A37 1.92911 0.00055 0.00000 0.00224 0.00264 1.93175 A38 1.81947 0.00197 0.00000 0.01659 0.01671 1.83618 A39 2.01383 -0.00120 0.00000 -0.01251 -0.01345 2.00038 A40 1.86813 -0.00030 0.00000 0.00011 -0.00009 1.86804 A41 1.93454 0.00161 0.00000 0.00341 0.00319 1.93773 A42 1.88929 -0.00270 0.00000 -0.00866 -0.00779 1.88149 A43 1.92975 0.00631 0.00000 0.01819 0.01773 1.94748 A44 1.91730 -0.00203 0.00000 0.00131 0.00133 1.91864 A45 1.91427 -0.00138 0.00000 -0.00206 -0.00179 1.91248 A46 1.94029 -0.00091 0.00000 -0.00195 -0.00224 1.93805 A47 1.89644 -0.00320 0.00000 -0.01148 -0.01104 1.88541 A48 1.86445 0.00097 0.00000 -0.00506 -0.00517 1.85928 A49 1.83535 -0.00106 0.00000 -0.00838 -0.00875 1.82660 A50 2.32646 -0.00022 0.00000 0.00332 0.00315 2.32960 A51 2.09012 0.00200 0.00000 0.01442 0.01434 2.10446 A52 1.85358 0.00164 0.00000 0.00818 0.00879 1.86238 A53 2.30647 0.00043 0.00000 -0.04999 -0.05034 2.25613 A54 2.12311 -0.00208 0.00000 0.04189 0.04154 2.16465 A55 1.91731 0.00955 0.00000 0.00026 -0.00019 1.91713 D1 -1.29881 -0.00156 0.00000 -0.03496 -0.03477 -1.33358 D2 -2.84489 0.00059 0.00000 -0.00631 -0.00625 -2.85114 D3 0.74103 -0.00340 0.00000 -0.03369 -0.03370 0.70733 D4 0.88222 -0.00005 0.00000 -0.03603 -0.03591 0.84631 D5 -0.66386 0.00209 0.00000 -0.00738 -0.00739 -0.67125 D6 2.92206 -0.00189 0.00000 -0.03476 -0.03484 2.88722 D7 2.91785 -0.00059 0.00000 -0.03320 -0.03298 2.88487 D8 1.37177 0.00155 0.00000 -0.00455 -0.00447 1.36731 D9 -1.32549 -0.00243 0.00000 -0.03193 -0.03192 -1.35741 D10 0.11025 -0.00238 0.00000 0.02419 0.02440 0.13465 D11 2.28847 0.00003 0.00000 0.03410 0.03425 2.32271 D12 -1.96553 -0.00087 0.00000 0.02726 0.02738 -1.93815 D13 -2.06871 -0.00224 0.00000 0.02244 0.02261 -2.04610 D14 0.10951 0.00018 0.00000 0.03235 0.03245 0.14196 D15 2.13870 -0.00072 0.00000 0.02551 0.02559 2.16428 D16 2.19100 -0.00154 0.00000 0.02754 0.02761 2.21860 D17 -1.91397 0.00087 0.00000 0.03745 0.03745 -1.87652 D18 0.11522 -0.00003 0.00000 0.03061 0.03058 0.14580 D19 -0.89313 -0.00666 0.00000 -0.07377 -0.07425 -0.96738 D20 1.28082 -0.00185 0.00000 -0.02714 -0.02781 1.25301 D21 -3.13775 -0.00777 0.00000 -0.05247 -0.05247 3.09296 D22 1.14528 -0.00191 0.00000 -0.06176 -0.06202 1.08326 D23 -2.96395 0.00290 0.00000 -0.01514 -0.01558 -2.97953 D24 -1.09934 -0.00302 0.00000 -0.04046 -0.04024 -1.13957 D25 -3.04764 -0.00171 0.00000 -0.07203 -0.07235 -3.11999 D26 -0.87369 0.00311 0.00000 -0.02540 -0.02591 -0.89960 D27 0.99092 -0.00281 0.00000 -0.05073 -0.05057 0.94035 D28 -0.75312 0.00320 0.00000 -0.01463 -0.01507 -0.76818 D29 -2.90100 0.00148 0.00000 -0.02535 -0.02533 -2.92632 D30 1.33793 0.00231 0.00000 -0.01876 -0.01878 1.31915 D31 1.08964 0.00080 0.00000 -0.01604 -0.01684 1.07280 D32 -1.05824 -0.00092 0.00000 -0.02676 -0.02710 -1.08534 D33 -3.10251 -0.00009 0.00000 -0.02017 -0.02055 -3.12305 D34 2.83867 -0.00170 0.00000 -0.04530 -0.04571 2.79296 D35 0.69079 -0.00342 0.00000 -0.05601 -0.05597 0.63482 D36 -1.35347 -0.00259 0.00000 -0.04942 -0.04942 -1.40289 D37 1.19740 0.00330 0.00000 -0.01179 -0.01225 1.18514 D38 -0.96519 0.00032 0.00000 -0.02717 -0.02763 -0.99282 D39 -3.00235 0.00060 0.00000 -0.02747 -0.02795 -3.03030 D40 2.91730 -0.00120 0.00000 -0.08043 -0.08015 2.83715 D41 0.75472 -0.00417 0.00000 -0.09582 -0.09553 0.65919 D42 -1.28245 -0.00390 0.00000 -0.09612 -0.09585 -1.37830 D43 -0.88714 0.00355 0.00000 0.00421 0.00457 -0.88257 D44 -3.04972 0.00058 0.00000 -0.01118 -0.01082 -3.06053 D45 1.19630 0.00085 0.00000 -0.01148 -0.01113 1.18517 D46 -0.97879 0.00137 0.00000 -0.03587 -0.03469 -1.01349 D47 1.32100 0.00263 0.00000 -0.02739 -0.02714 1.29386 D48 -2.80031 0.00175 0.00000 -0.04767 -0.04862 -2.84892 D49 -3.08950 0.00097 0.00000 -0.02409 -0.02280 -3.11231 D50 -0.78971 0.00222 0.00000 -0.01560 -0.01525 -0.80496 D51 1.37217 0.00135 0.00000 -0.03589 -0.03672 1.33545 D52 1.12249 0.00097 0.00000 -0.01897 -0.01796 1.10453 D53 -2.86091 0.00222 0.00000 -0.01049 -0.01040 -2.87131 D54 -0.69902 0.00135 0.00000 -0.03077 -0.03188 -0.73091 D55 3.09625 -0.00191 0.00000 -0.06256 -0.06300 3.03325 D56 -1.18505 -0.00097 0.00000 -0.05265 -0.05290 -1.23795 D57 0.88421 -0.00362 0.00000 -0.05893 -0.05869 0.82552 D58 1.14061 -0.00141 0.00000 -0.05147 -0.05114 1.08948 D59 -3.14069 -0.00047 0.00000 -0.04155 -0.04103 3.10147 D60 -1.07142 -0.00313 0.00000 -0.04784 -0.04682 -1.11825 D61 -0.67639 0.00249 0.00000 0.00983 0.01039 -0.66600 D62 1.32549 0.00343 0.00000 0.01974 0.02049 1.34599 D63 -2.88843 0.00078 0.00000 0.01346 0.01471 -2.87372 D64 -0.12992 -0.00028 0.00000 0.03400 0.03313 -0.09679 D65 -2.21287 0.00619 0.00000 0.04027 0.04030 -2.17257 D66 1.20421 0.00756 0.00000 -0.02829 -0.02910 1.17511 D67 1.60881 -0.00310 0.00000 0.09079 0.09138 1.70019 D68 -0.47414 0.00338 0.00000 0.09706 0.09855 -0.37560 D69 2.94294 0.00474 0.00000 0.02850 0.02915 2.97208 D70 -1.28662 -0.00880 0.00000 0.01801 0.01757 -1.26905 D71 2.91361 -0.00233 0.00000 0.02428 0.02474 2.93835 D72 0.04751 -0.00096 0.00000 -0.04428 -0.04466 0.00285 D73 -1.71132 0.00080 0.00000 -0.00374 -0.00335 -1.71467 D74 1.70785 -0.00260 0.00000 -0.04623 -0.04618 1.66166 D75 -2.94242 -0.00364 0.00000 -0.02532 -0.02410 -2.96651 D76 0.47675 -0.00704 0.00000 -0.06781 -0.06693 0.40982 D77 -0.04896 0.00245 0.00000 0.05614 0.05582 0.00687 D78 -2.91297 -0.00095 0.00000 0.01365 0.01299 -2.89998 D79 1.72705 0.00126 0.00000 -0.06179 -0.06201 1.66504 D80 -1.42143 0.00053 0.00000 -0.04645 -0.04710 -1.46853 D81 -0.02791 -0.00065 0.00000 0.01605 0.01600 -0.01191 D82 3.10679 -0.00138 0.00000 0.03139 0.03091 3.13771 D83 -2.88681 -0.00074 0.00000 -0.06159 -0.06057 -2.94739 D84 0.24789 -0.00147 0.00000 -0.04625 -0.04566 0.20223 D85 -0.07393 0.00047 0.00000 0.06209 0.06213 -0.01180 D86 2.06055 0.00164 0.00000 0.07507 0.07477 2.13532 D87 -2.17566 0.00034 0.00000 0.06077 0.06059 -2.11506 D88 -2.28321 -0.00071 0.00000 0.06635 0.06678 -2.21643 D89 -0.14873 0.00046 0.00000 0.07933 0.07942 -0.06931 D90 1.89825 -0.00084 0.00000 0.06503 0.06524 1.96349 D91 1.95613 0.00036 0.00000 0.06946 0.06974 2.02587 D92 -2.19258 0.00153 0.00000 0.08244 0.08238 -2.11020 D93 -0.14560 0.00023 0.00000 0.06814 0.06820 -0.07740 D94 0.02961 -0.00227 0.00000 -0.04399 -0.04414 -0.01454 D95 2.93940 0.00023 0.00000 -0.01000 -0.00966 2.92973 D96 -0.00295 0.00219 0.00000 0.01933 0.01931 0.01636 D97 -3.13854 0.00281 0.00000 0.00639 0.00581 -3.13273 Item Value Threshold Converged? Maximum Force 0.048932 0.000450 NO RMS Force 0.005618 0.000300 NO Maximum Displacement 0.225326 0.001800 NO RMS Displacement 0.050732 0.001200 NO Predicted change in Energy=-4.061458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141582 -1.203410 0.014384 2 6 0 0.296678 -1.266982 0.366589 3 6 0 -0.663751 1.314436 0.266261 4 6 0 -1.719612 0.294496 0.061454 5 1 0 -1.326709 -1.662502 -0.960766 6 1 0 -1.713925 -1.791655 0.749605 7 1 0 -2.307056 0.503385 -0.837185 8 1 0 -2.415808 0.352061 0.915044 9 6 0 1.054886 -0.243627 -2.249449 10 1 0 0.505111 -1.041885 -2.734585 11 6 0 0.712978 1.049981 -2.266937 12 1 0 0.071093 1.519159 -3.000102 13 1 0 -0.865382 2.355253 0.038262 14 1 0 0.837802 -2.167066 0.101051 15 6 0 0.250621 1.051465 1.402030 16 1 0 1.062801 1.783592 1.421522 17 1 0 -0.357227 1.218864 2.307709 18 6 0 0.821140 -0.439115 1.465448 19 1 0 1.913304 -0.442233 1.445447 20 1 0 0.523957 -0.877232 2.432235 21 6 0 2.135785 -0.481499 -1.301301 22 6 0 1.580240 1.764235 -1.301931 23 8 0 2.411971 0.811308 -0.732031 24 8 0 2.892324 -1.418274 -1.109225 25 8 0 1.602135 2.952413 -1.013021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482121 0.000000 3 C 2.575133 2.756121 0.000000 4 C 1.606255 2.568413 1.482250 0.000000 5 H 1.093597 2.133938 3.287441 2.242577 0.000000 6 H 1.101889 2.112938 3.314255 2.196728 1.758404 7 H 2.235318 3.370861 2.139123 1.093745 2.380635 8 H 2.203254 3.206195 2.101616 1.103004 2.960281 9 C 3.297058 2.909603 3.421998 3.650711 3.057107 10 H 3.208507 3.116311 3.990434 3.814858 2.624341 11 C 3.704266 3.532292 2.895240 3.451037 3.636478 12 H 4.239113 4.375851 3.354256 3.752272 4.029355 13 H 3.569445 3.818215 1.084407 2.230911 4.165721 14 H 2.203204 1.083271 3.795103 3.549820 2.463158 15 C 2.991363 2.539578 1.481621 2.500393 3.928917 16 H 3.970078 3.317503 2.129722 3.436424 4.822926 17 H 3.426655 3.221020 2.066543 2.784997 4.463753 18 C 2.557736 1.472384 2.591889 2.994128 3.463588 19 H 3.458275 2.111309 3.334303 3.956802 4.216230 20 H 2.954051 2.114345 3.302348 3.468018 3.943865 21 C 3.604624 2.604065 3.676960 4.162133 3.674179 22 C 4.236498 3.690496 2.774354 3.861085 4.506581 23 O 4.152585 3.162391 3.272581 4.238713 4.488851 24 O 4.192978 2.989698 4.690984 5.057077 4.228702 25 O 5.084723 4.627184 3.074699 4.387826 5.466104 6 7 8 9 10 6 H 0.000000 7 H 2.852529 0.000000 8 H 2.261754 1.762110 0.000000 9 C 4.365436 3.722253 4.734404 0.000000 10 H 4.198316 3.727770 4.877976 1.083893 0.000000 11 C 4.802529 3.385789 4.516791 1.338143 2.153556 12 H 5.311128 3.371290 4.782798 2.153773 2.611094 13 H 4.292188 2.504845 2.680550 3.959196 4.594288 14 H 2.659486 4.231043 4.194588 3.044929 3.068802 15 C 3.516878 3.443282 2.799316 3.956944 4.643109 16 H 4.576469 4.254012 3.795593 4.193532 5.056438 17 H 3.651239 3.768833 2.632227 4.990053 5.592794 18 C 2.961140 3.997003 3.377387 3.727373 4.254818 19 H 3.932166 4.890403 4.433221 3.798498 4.451433 20 H 2.945425 4.539807 3.529199 4.754105 5.169477 21 C 4.554447 4.574302 5.130693 1.457364 2.242193 22 C 5.263523 4.113004 4.783055 2.281512 3.329070 23 O 5.098399 4.730231 5.121642 2.292842 3.328762 24 O 4.981184 5.549805 5.950464 2.460911 2.912429 25 O 6.050561 4.616322 5.159761 3.470289 4.485717 11 12 13 14 15 11 C 0.000000 12 H 1.081515 0.000000 13 H 3.083651 3.287506 0.000000 14 H 3.996541 4.877831 4.832819 0.000000 15 C 3.697985 4.430545 2.192074 3.520833 0.000000 16 H 3.776942 4.539181 2.440920 4.171566 1.093630 17 H 4.701196 5.333525 2.588434 4.214493 1.103520 18 C 4.019925 4.933410 3.562261 2.201742 1.597292 19 H 4.177234 5.196509 4.186549 2.437038 2.235517 20 H 5.082529 5.954667 4.255623 2.682646 2.203612 21 C 2.302664 3.339387 4.341497 2.548035 3.634807 22 C 1.481060 2.285032 2.850700 4.239657 3.096341 23 O 2.302059 3.335402 3.703803 3.470265 3.046855 24 O 3.490290 4.490353 5.447622 2.499303 4.402796 25 O 2.445844 2.889082 2.747806 5.294754 3.357479 16 17 18 19 20 16 H 0.000000 17 H 1.766557 0.000000 18 C 2.236237 2.201556 0.000000 19 H 2.382903 2.942457 1.092351 0.000000 20 H 2.896874 2.277194 1.102245 1.758767 0.000000 21 C 3.700770 4.704391 3.063492 2.756023 4.085815 22 C 2.772240 4.132881 3.617923 3.539423 4.694366 23 O 2.720916 4.132139 2.987174 2.561531 4.053189 24 O 4.472559 5.402733 3.446374 2.904735 4.294629 25 O 2.753911 4.227474 4.272613 4.202917 5.262931 21 22 23 24 25 21 C 0.000000 22 C 2.313428 0.000000 23 O 1.439339 1.387311 0.000000 24 O 1.219340 3.447762 2.311720 0.000000 25 O 3.487068 1.222995 2.306322 4.558152 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110942 -0.871135 -0.905320 2 6 0 -1.217774 -1.346560 0.177688 3 6 0 -1.234545 1.398994 -0.062850 4 6 0 -2.197555 0.731453 -0.970631 5 1 0 -1.809640 -1.285204 -1.871610 6 1 0 -3.131112 -1.240201 -0.712442 7 1 0 -2.078834 1.076582 -2.001684 8 1 0 -3.214717 1.019296 -0.655756 9 6 0 1.145766 -0.676152 -1.381166 10 1 0 0.793849 -1.290682 -2.201734 11 6 0 1.226293 0.659473 -1.396940 12 1 0 1.274675 1.274398 -2.285310 13 1 0 -0.989279 2.445157 -0.208887 14 1 0 -0.878647 -2.374361 0.131921 15 6 0 -1.251269 0.912891 1.336659 16 1 0 -0.444318 1.371994 1.914655 17 1 0 -2.201705 1.281068 1.759592 18 6 0 -1.232416 -0.677013 1.488949 19 1 0 -0.376377 -1.003945 2.083545 20 1 0 -2.134552 -0.976950 2.046741 21 6 0 1.372844 -1.193481 -0.037768 22 6 0 1.524884 1.114874 -0.019627 23 8 0 1.592486 -0.023192 0.770859 24 8 0 1.604759 -2.305723 0.404866 25 8 0 1.682622 2.251763 0.402651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0620207 0.8406095 0.6760344 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 834.7678804329 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 -0.015789 0.012280 0.026801 Ang= -3.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.776759869 A.U. after 16 cycles NFock= 16 Conv=0.91D-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 -0.000343821 0.007326266 0.001304382 2 6 -0.002633835 -0.019076069 -0.001240513 3 6 -0.011880462 0.005624592 0.007941253 4 6 0.001727420 -0.001128760 -0.007340088 5 1 0.000085449 -0.001521381 0.000600203 6 1 -0.001167021 0.000684656 -0.000013744 7 1 -0.001328279 0.000593621 0.000801115 8 1 0.000581822 -0.001271802 0.000657888 9 6 -0.011430157 -0.043406253 0.014489957 10 1 0.008458900 -0.001973554 -0.005735968 11 6 -0.004445104 0.029375154 0.011705300 12 1 -0.004018721 0.004532551 0.005963163 13 1 0.004411323 -0.001016326 -0.010075824 14 1 0.003637698 0.003458721 -0.005979087 15 6 0.005264965 0.004061818 -0.004157577 16 1 -0.000636814 0.000546832 0.000635408 17 1 0.001152418 -0.001732480 0.001137686 18 6 -0.000424569 0.003295650 -0.003052219 19 1 0.000683590 -0.000858880 0.000881689 20 1 -0.001498553 0.001048854 0.000018725 21 6 0.020184988 0.000677970 -0.005368279 22 6 -0.007431693 0.018468479 -0.005259690 23 8 0.002701057 -0.000760203 0.002251746 24 8 -0.009813553 0.010606551 0.001380638 25 8 0.008162952 -0.017556004 -0.001546164 ------------------------------------------------------------------- Cartesian Forces: Max 0.043406253 RMS 0.008865632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033220395 RMS 0.004053451 Search for a saddle point. Step number 18 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03092 -0.00517 -0.00158 0.00290 0.00668 Eigenvalues --- 0.00951 0.01013 0.01532 0.01716 0.02014 Eigenvalues --- 0.02459 0.02895 0.02991 0.03411 0.03733 Eigenvalues --- 0.03891 0.04186 0.04367 0.04414 0.04603 Eigenvalues --- 0.04769 0.04842 0.05250 0.05389 0.05783 Eigenvalues --- 0.05892 0.06326 0.06490 0.06584 0.06951 Eigenvalues --- 0.07350 0.07742 0.08072 0.08698 0.09011 Eigenvalues --- 0.09538 0.10683 0.11339 0.12627 0.13434 Eigenvalues --- 0.15611 0.16766 0.17806 0.19384 0.23599 Eigenvalues --- 0.24240 0.24988 0.25449 0.27592 0.28000 Eigenvalues --- 0.28185 0.28253 0.28328 0.28426 0.28753 Eigenvalues --- 0.29181 0.29246 0.29337 0.29505 0.29589 Eigenvalues --- 0.29987 0.30176 0.31099 0.33587 0.34665 Eigenvalues --- 0.43034 0.47045 0.60962 4.61404 Eigenvectors required to have negative eigenvalues: R9 R27 D2 D5 D70 1 -0.40328 -0.23340 0.21511 0.19996 -0.18663 D8 A33 D66 D67 A32 1 0.18259 0.17673 0.17419 -0.16719 -0.15569 RFO step: Lambda0=1.101063476D-02 Lambda=-1.92327905D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.05694190 RMS(Int)= 0.00177716 Iteration 2 RMS(Cart)= 0.00192081 RMS(Int)= 0.00071442 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00071441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80080 0.00318 0.00000 0.00937 0.00913 2.80993 R2 3.03538 0.00415 0.00000 0.01416 0.01418 3.04957 R3 2.06660 0.00009 0.00000 -0.00013 -0.00013 2.06647 R4 2.08227 0.00023 0.00000 -0.00175 -0.00175 2.08051 R5 5.49835 -0.00665 0.00000 -0.02016 -0.02038 5.47797 R6 2.04709 0.00041 0.00000 -0.00027 -0.00027 2.04682 R7 2.78240 0.00237 0.00000 0.00682 0.00704 2.78944 R8 2.80105 0.00270 0.00000 -0.00603 -0.00569 2.79536 R9 5.47121 -0.00909 0.00000 0.20185 0.20186 5.67307 R10 2.04923 0.00032 0.00000 -0.00158 -0.00158 2.04766 R11 2.79986 0.00075 0.00000 -0.00575 -0.00565 2.79421 R12 2.06688 0.00017 0.00000 0.00004 0.00004 2.06692 R13 2.08438 0.00007 0.00000 0.00084 0.00084 2.08521 R14 2.04826 -0.00027 0.00000 -0.00644 -0.00644 2.04182 R15 2.52872 0.03322 0.00000 -0.00358 -0.00304 2.52568 R16 2.75402 0.00347 0.00000 0.04094 0.04142 2.79544 R17 2.04377 0.00031 0.00000 0.00157 0.00157 2.04534 R18 2.79880 -0.00098 0.00000 -0.01789 -0.01772 2.78108 R19 2.06666 -0.00009 0.00000 -0.00069 -0.00069 2.06597 R20 2.08535 0.00004 0.00000 -0.00137 -0.00137 2.08398 R21 3.01845 0.00245 0.00000 0.01309 0.01344 3.03188 R22 2.06425 0.00067 0.00000 0.00221 0.00221 2.06646 R23 2.08294 0.00000 0.00000 -0.00056 -0.00056 2.08238 R24 2.71996 -0.00006 0.00000 -0.10192 -0.10264 2.61732 R25 2.30422 -0.01402 0.00000 -0.02605 -0.02605 2.27817 R26 2.62164 0.00283 0.00000 0.04943 0.04853 2.67017 R27 2.31113 -0.01728 0.00000 0.02577 0.02577 2.33690 A1 1.96302 0.00174 0.00000 -0.00419 -0.00457 1.95846 A2 1.93710 -0.00168 0.00000 0.00139 0.00177 1.93887 A3 1.89926 0.00094 0.00000 0.01230 0.01207 1.91133 A4 1.93552 0.00086 0.00000 0.00223 0.00232 1.93784 A5 1.86645 -0.00192 0.00000 -0.01355 -0.01336 1.85309 A6 1.85764 -0.00005 0.00000 0.00188 0.00178 1.85943 A7 1.59493 0.00067 0.00000 0.00974 0.00993 1.60486 A8 2.05120 0.00389 0.00000 0.02090 0.02102 2.07221 A9 2.09312 -0.00377 0.00000 -0.02340 -0.02375 2.06937 A10 1.51244 -0.00186 0.00000 -0.01911 -0.01864 1.49380 A11 1.96106 -0.00075 0.00000 0.02192 0.02161 1.98267 A12 2.06257 0.00109 0.00000 -0.00084 -0.00059 2.06198 A13 1.72640 -0.00007 0.00000 -0.03214 -0.03168 1.69472 A14 2.09317 0.00126 0.00000 0.01077 0.00866 2.10183 A15 2.00799 -0.00034 0.00000 0.02182 0.02052 2.02852 A16 1.56292 -0.00312 0.00000 -0.03139 -0.03054 1.53238 A17 1.94018 -0.00091 0.00000 -0.03031 -0.03078 1.90940 A18 2.03340 0.00149 0.00000 0.02041 0.01891 2.05230 A19 1.97077 0.00136 0.00000 0.01313 0.01356 1.98433 A20 1.92549 0.00031 0.00000 -0.00125 -0.00103 1.92446 A21 1.87390 -0.00154 0.00000 -0.01039 -0.01090 1.86301 A22 1.94411 0.00023 0.00000 -0.00251 -0.00296 1.94115 A23 1.88260 -0.00065 0.00000 -0.00123 -0.00101 1.88158 A24 1.86174 0.00012 0.00000 0.00125 0.00129 1.86304 A25 1.58202 -0.00103 0.00000 0.03520 0.03522 1.61724 A26 1.85999 -0.00414 0.00000 0.00508 0.00397 1.86395 A27 1.10506 0.00908 0.00000 0.03972 0.04075 1.14581 A28 2.18525 0.00443 0.00000 0.02443 0.02284 2.20809 A29 2.14979 0.00352 0.00000 0.02224 0.02003 2.16982 A30 1.93456 -0.00720 0.00000 -0.03085 -0.03163 1.90293 A31 1.77049 0.00122 0.00000 0.00178 0.00075 1.77124 A32 1.84553 -0.00641 0.00000 -0.01199 -0.01124 1.83429 A33 1.22846 0.00714 0.00000 -0.04511 -0.04445 1.18401 A34 2.18938 0.00323 0.00000 0.00455 0.00406 2.19344 A35 1.88397 -0.00176 0.00000 0.00966 0.00966 1.89363 A36 2.18956 -0.00181 0.00000 -0.00255 -0.00380 2.18576 A37 1.93175 0.00013 0.00000 -0.00194 -0.00158 1.93017 A38 1.83618 0.00099 0.00000 0.02287 0.02306 1.85924 A39 2.00038 0.00007 0.00000 -0.01945 -0.02043 1.97996 A40 1.86804 -0.00013 0.00000 -0.00108 -0.00128 1.86677 A41 1.93773 0.00074 0.00000 0.00671 0.00630 1.94403 A42 1.88149 -0.00190 0.00000 -0.00529 -0.00421 1.87728 A43 1.94748 0.00400 0.00000 0.03178 0.03073 1.97821 A44 1.91864 -0.00166 0.00000 -0.00716 -0.00694 1.91169 A45 1.91248 -0.00046 0.00000 -0.01087 -0.01047 1.90201 A46 1.93805 -0.00054 0.00000 -0.00497 -0.00512 1.93293 A47 1.88541 -0.00225 0.00000 -0.01169 -0.01089 1.87452 A48 1.85928 0.00075 0.00000 0.00116 0.00089 1.86016 A49 1.82660 0.00261 0.00000 0.03136 0.03211 1.85871 A50 2.32960 0.00134 0.00000 -0.01748 -0.01803 2.31157 A51 2.10446 -0.00370 0.00000 -0.00826 -0.00865 2.09581 A52 1.86238 0.00079 0.00000 -0.00591 -0.00595 1.85643 A53 2.25613 0.00890 0.00000 0.07736 0.07650 2.33263 A54 2.16465 -0.00967 0.00000 -0.07102 -0.07158 2.09307 A55 1.91713 0.00554 0.00000 -0.00403 -0.00459 1.91254 D1 -1.33358 -0.00071 0.00000 -0.05698 -0.05660 -1.39018 D2 -2.85114 0.00106 0.00000 -0.04043 -0.04069 -2.89182 D3 0.70733 -0.00238 0.00000 -0.03181 -0.03216 0.67517 D4 0.84631 0.00045 0.00000 -0.05613 -0.05564 0.79067 D5 -0.67125 0.00222 0.00000 -0.03958 -0.03972 -0.71097 D6 2.88722 -0.00122 0.00000 -0.03096 -0.03120 2.85602 D7 2.88487 -0.00001 0.00000 -0.04564 -0.04505 2.83981 D8 1.36731 0.00176 0.00000 -0.02908 -0.02914 1.33817 D9 -1.35741 -0.00168 0.00000 -0.02047 -0.02062 -1.37803 D10 0.13465 -0.00164 0.00000 0.03349 0.03395 0.16861 D11 2.32271 -0.00007 0.00000 0.03910 0.03953 2.36225 D12 -1.93815 -0.00064 0.00000 0.03407 0.03445 -1.90370 D13 -2.04610 -0.00141 0.00000 0.03310 0.03329 -2.01281 D14 0.14196 0.00016 0.00000 0.03871 0.03887 0.18083 D15 2.16428 -0.00040 0.00000 0.03368 0.03378 2.19807 D16 2.21860 -0.00070 0.00000 0.03741 0.03755 2.25616 D17 -1.87652 0.00087 0.00000 0.04302 0.04313 -1.83339 D18 0.14580 0.00030 0.00000 0.03799 0.03805 0.18385 D19 -0.96738 -0.00518 0.00000 -0.09578 -0.09563 -1.06301 D20 1.25301 -0.00182 0.00000 -0.05495 -0.05561 1.19740 D21 3.09296 -0.00661 0.00000 -0.08535 -0.08525 3.00772 D22 1.08326 -0.00131 0.00000 -0.07530 -0.07511 1.00815 D23 -2.97953 0.00205 0.00000 -0.03448 -0.03510 -3.01462 D24 -1.13957 -0.00274 0.00000 -0.06487 -0.06473 -1.20431 D25 -3.11999 -0.00106 0.00000 -0.08104 -0.08069 3.08250 D26 -0.89960 0.00230 0.00000 -0.04021 -0.04068 -0.94028 D27 0.94035 -0.00249 0.00000 -0.07061 -0.07031 0.87004 D28 -0.76818 0.00222 0.00000 -0.04327 -0.04365 -0.81183 D29 -2.92632 0.00132 0.00000 -0.05398 -0.05372 -2.98005 D30 1.31915 0.00164 0.00000 -0.04486 -0.04481 1.27434 D31 1.07280 0.00034 0.00000 -0.02880 -0.02987 1.04293 D32 -1.08534 -0.00057 0.00000 -0.03951 -0.03994 -1.12528 D33 -3.12305 -0.00024 0.00000 -0.03039 -0.03103 3.12910 D34 2.79296 -0.00189 0.00000 -0.03966 -0.04030 2.75266 D35 0.63482 -0.00279 0.00000 -0.05036 -0.05037 0.58445 D36 -1.40289 -0.00247 0.00000 -0.04125 -0.04146 -1.44436 D37 1.18514 0.00157 0.00000 -0.05013 -0.05021 1.13494 D38 -0.99282 -0.00007 0.00000 -0.05661 -0.05700 -1.04982 D39 -3.03030 0.00005 0.00000 -0.05598 -0.05631 -3.08661 D40 2.83715 -0.00186 0.00000 -0.10369 -0.10314 2.73401 D41 0.65919 -0.00351 0.00000 -0.11017 -0.10993 0.54925 D42 -1.37830 -0.00338 0.00000 -0.10954 -0.10924 -1.48754 D43 -0.88257 0.00284 0.00000 -0.00380 -0.00278 -0.88535 D44 -3.06053 0.00120 0.00000 -0.01028 -0.00958 -3.07011 D45 1.18517 0.00132 0.00000 -0.00965 -0.00889 1.17629 D46 -1.01349 0.00114 0.00000 -0.04444 -0.04405 -1.05753 D47 1.29386 0.00220 0.00000 -0.04447 -0.04479 1.24907 D48 -2.84892 0.00259 0.00000 -0.04909 -0.04949 -2.89841 D49 -3.11231 0.00042 0.00000 -0.04717 -0.04648 3.12440 D50 -0.80496 0.00148 0.00000 -0.04720 -0.04723 -0.85219 D51 1.33545 0.00187 0.00000 -0.05182 -0.05193 1.28352 D52 1.10453 0.00033 0.00000 -0.04968 -0.04910 1.05543 D53 -2.87131 0.00139 0.00000 -0.04971 -0.04984 -2.92116 D54 -0.73091 0.00178 0.00000 -0.05433 -0.05454 -0.78545 D55 3.03325 -0.00141 0.00000 -0.08451 -0.08478 2.94846 D56 -1.23795 -0.00096 0.00000 -0.07422 -0.07430 -1.31226 D57 0.82552 -0.00260 0.00000 -0.07630 -0.07578 0.74974 D58 1.08948 -0.00053 0.00000 -0.03740 -0.03708 1.05240 D59 3.10147 -0.00008 0.00000 -0.02712 -0.02660 3.07486 D60 -1.11825 -0.00172 0.00000 -0.02920 -0.02808 -1.14632 D61 -0.66600 0.00307 0.00000 0.00850 0.00908 -0.65692 D62 1.34599 0.00352 0.00000 0.01878 0.01956 1.36555 D63 -2.87372 0.00189 0.00000 0.01670 0.01809 -2.85564 D64 -0.09679 -0.00033 0.00000 0.05210 0.05197 -0.04482 D65 -2.17257 0.00535 0.00000 0.06412 0.06422 -2.10835 D66 1.17511 0.00736 0.00000 0.00599 0.00616 1.18126 D67 1.70019 -0.00289 0.00000 0.11366 0.11355 1.81374 D68 -0.37560 0.00279 0.00000 0.12568 0.12581 -0.24979 D69 2.97208 0.00480 0.00000 0.06755 0.06774 3.03983 D70 -1.26905 -0.00780 0.00000 0.01265 0.01257 -1.25648 D71 2.93835 -0.00212 0.00000 0.02467 0.02482 2.96318 D72 0.00285 -0.00010 0.00000 -0.03346 -0.03324 -0.03039 D73 -1.71467 -0.00036 0.00000 -0.00857 -0.00607 -1.72074 D74 1.66166 -0.00117 0.00000 -0.03820 -0.03653 1.62514 D75 -2.96651 -0.00404 0.00000 -0.07550 -0.07516 -3.04167 D76 0.40982 -0.00486 0.00000 -0.10513 -0.10562 0.30421 D77 0.00687 0.00088 0.00000 0.02349 0.02360 0.03047 D78 -2.89998 0.00007 0.00000 -0.00614 -0.00685 -2.90684 D79 1.66504 0.00323 0.00000 0.01713 0.01587 1.68091 D80 -1.46853 0.00107 0.00000 -0.04112 -0.04348 -1.51201 D81 -0.01191 -0.00074 0.00000 0.03128 0.03146 0.01956 D82 3.13771 -0.00290 0.00000 -0.02697 -0.02789 3.10982 D83 -2.94739 0.00053 0.00000 -0.02791 -0.02744 -2.97483 D84 0.20223 -0.00163 0.00000 -0.08617 -0.08680 0.11543 D85 -0.01180 0.00077 0.00000 0.09613 0.09608 0.08428 D86 2.13532 0.00109 0.00000 0.10605 0.10558 2.24090 D87 -2.11506 0.00036 0.00000 0.09777 0.09751 -2.01756 D88 -2.21643 -0.00010 0.00000 0.10890 0.10937 -2.10706 D89 -0.06931 0.00022 0.00000 0.11881 0.11888 0.04956 D90 1.96349 -0.00051 0.00000 0.11054 0.11080 2.07429 D91 2.02587 0.00077 0.00000 0.10962 0.10994 2.13581 D92 -2.11020 0.00110 0.00000 0.11954 0.11944 -1.99076 D93 -0.07740 0.00036 0.00000 0.11126 0.11137 0.03397 D94 -0.01454 -0.00142 0.00000 -0.00268 -0.00304 -0.01758 D95 2.92973 -0.00006 0.00000 0.01976 0.02040 2.95013 D96 0.01636 0.00139 0.00000 -0.01648 -0.01629 0.00007 D97 -3.13273 0.00351 0.00000 0.03877 0.03405 -3.09868 Item Value Threshold Converged? Maximum Force 0.033220 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 0.224942 0.001800 NO RMS Displacement 0.057107 0.001200 NO Predicted change in Energy=-6.624782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161686 -1.191300 -0.013331 2 6 0 0.279106 -1.278496 0.343804 3 6 0 -0.679353 1.330904 0.328321 4 6 0 -1.730991 0.313584 0.110918 5 1 0 -1.345079 -1.599101 -1.011265 6 1 0 -1.751898 -1.801342 0.687821 7 1 0 -2.345455 0.559248 -0.759950 8 1 0 -2.401268 0.328521 0.987331 9 6 0 1.085746 -0.282030 -2.256107 10 1 0 0.624145 -1.111020 -2.772975 11 6 0 0.709410 0.999188 -2.312448 12 1 0 0.033973 1.427176 -3.041892 13 1 0 -0.853308 2.366087 0.059497 14 1 0 0.828085 -2.173609 0.078160 15 6 0 0.276306 1.059086 1.423392 16 1 0 1.118460 1.754893 1.380318 17 1 0 -0.260215 1.261386 2.365401 18 6 0 0.777809 -0.464227 1.469484 19 1 0 1.869881 -0.511810 1.499503 20 1 0 0.417929 -0.901207 2.414905 21 6 0 2.192887 -0.417258 -1.284393 22 6 0 1.518813 1.766225 -1.352045 23 8 0 2.407739 0.844394 -0.754897 24 8 0 2.973149 -1.308140 -1.058830 25 8 0 1.577589 2.964016 -1.050211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486953 0.000000 3 C 2.590537 2.779901 0.000000 4 C 1.613761 2.574771 1.479238 0.000000 5 H 1.093530 2.139387 3.289774 2.250908 0.000000 6 H 1.100961 2.125252 3.330249 2.192297 1.758777 7 H 2.241243 3.388790 2.134404 1.093767 2.392151 8 H 2.201760 3.190774 2.098584 1.103447 2.970800 9 C 3.302691 2.898819 3.520852 3.727140 3.032032 10 H 3.288050 3.140288 4.156938 3.986603 2.686948 11 C 3.685808 3.525433 3.002059 3.506895 3.558807 12 H 4.178302 4.340932 3.446220 3.780925 3.896612 13 H 3.571471 3.827033 1.083573 2.232877 4.136555 14 H 2.220921 1.083131 3.823161 3.568764 2.497909 15 C 3.032528 2.574841 1.478631 2.511494 3.952519 16 H 3.977609 3.313657 2.125699 3.436294 4.799789 17 H 3.533650 3.290703 2.080915 2.853805 4.556445 18 C 2.547354 1.476108 2.578384 2.957156 3.456691 19 H 3.455542 2.110453 3.356465 3.946610 4.221626 20 H 2.911300 2.109758 3.246564 3.376675 3.915852 21 C 3.669863 2.656184 3.729165 4.228220 3.740128 22 C 4.210010 3.699068 2.800905 3.848591 4.432091 23 O 4.175495 3.200763 3.307596 4.261512 4.485536 24 O 4.266565 3.037454 4.714818 5.111481 4.328281 25 O 5.083838 4.650618 3.108246 4.395420 5.418999 6 7 8 9 10 6 H 0.000000 7 H 2.832091 0.000000 8 H 2.246710 1.763332 0.000000 9 C 4.362023 3.836585 4.801243 0.000000 10 H 4.254319 3.957347 5.036398 1.080487 0.000000 11 C 4.785668 3.454852 4.584174 1.336534 2.161557 12 H 5.246277 3.409140 4.834468 2.155243 2.619744 13 H 4.309260 2.482471 2.721898 4.016775 4.721868 14 H 2.677048 4.271100 4.185209 3.015504 3.049534 15 C 3.582837 3.448253 2.809497 3.999063 4.737071 16 H 4.622263 4.243704 3.818044 4.168178 5.070270 17 H 3.797328 3.822178 2.711719 5.054907 5.728290 18 C 2.966192 3.971480 3.311714 3.742733 4.294230 19 H 3.929250 4.901159 4.383058 3.843471 4.490543 20 H 2.915684 4.455213 3.390881 4.758961 5.196214 21 C 4.622407 4.671740 5.179109 1.479282 2.271152 22 C 5.252251 4.091447 4.786095 2.280400 3.331367 23 O 5.136529 4.761742 5.140820 2.295676 3.328286 24 O 5.061631 5.644823 5.979113 2.459403 2.914612 25 O 6.067527 4.610579 5.189289 3.497558 4.525803 11 12 13 14 15 11 C 0.000000 12 H 1.082348 0.000000 13 H 3.152242 3.359678 0.000000 14 H 3.974384 4.830217 4.841102 0.000000 15 C 3.761339 4.486979 2.201020 3.544633 0.000000 16 H 3.791429 4.565025 2.450713 4.148862 1.093264 17 H 4.784474 5.417827 2.624750 4.267911 1.102796 18 C 4.055770 4.948051 3.557988 2.204608 1.604403 19 H 4.261547 5.268253 4.215646 2.422216 2.238971 20 H 5.103364 5.945202 4.223647 2.692139 2.201341 21 C 2.294323 3.339409 4.339626 2.608448 3.631112 22 C 1.471684 2.274925 2.824756 4.247927 3.122007 23 O 2.309599 3.347349 3.689609 3.506798 3.055167 24 O 3.466963 4.478085 5.421474 2.577418 4.363273 25 O 2.491492 2.951512 2.738291 5.313207 3.382427 16 17 18 19 20 16 H 0.000000 17 H 1.764846 0.000000 18 C 2.246883 2.204065 0.000000 19 H 2.390979 2.903673 1.093521 0.000000 20 H 2.935299 2.266967 1.101946 1.760044 0.000000 21 C 3.601849 4.707074 3.096528 2.804166 4.131523 22 C 2.761561 4.152013 3.672197 3.666609 4.745214 23 O 2.655257 4.126514 3.052381 2.685312 4.129662 24 O 4.332608 5.364930 3.453126 2.897656 4.331464 25 O 2.753225 4.235904 4.329129 4.320630 5.319003 21 22 23 24 25 21 C 0.000000 22 C 2.286165 0.000000 23 O 1.385024 1.412993 0.000000 24 O 1.205553 3.413619 2.246212 0.000000 25 O 3.444771 1.236634 2.295465 4.494328 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.094622 -0.881288 -0.960323 2 6 0 -1.205146 -1.383447 0.120277 3 6 0 -1.302708 1.391993 -0.003273 4 6 0 -2.241139 0.725566 -0.932449 5 1 0 -1.756555 -1.227562 -1.940942 6 1 0 -3.109299 -1.284273 -0.818371 7 1 0 -2.151905 1.131691 -1.944094 8 1 0 -3.267165 0.945322 -0.591023 9 6 0 1.175538 -0.693888 -1.383053 10 1 0 0.915162 -1.356332 -2.195963 11 6 0 1.229135 0.640719 -1.430758 12 1 0 1.233378 1.240467 -2.331737 13 1 0 -1.028619 2.429883 -0.150889 14 1 0 -0.843273 -2.402846 0.065092 15 6 0 -1.263808 0.863115 1.376990 16 1 0 -0.415118 1.280941 1.925055 17 1 0 -2.178370 1.223442 1.876890 18 6 0 -1.273428 -0.739736 1.446878 19 1 0 -0.454824 -1.105120 2.073112 20 1 0 -2.209022 -1.042316 1.944268 21 6 0 1.437085 -1.137861 0.003582 22 6 0 1.486548 1.146489 -0.072896 23 8 0 1.604280 0.010683 0.759349 24 8 0 1.694009 -2.216013 0.477856 25 8 0 1.649320 2.277421 0.400139 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0665067 0.8228954 0.6701504 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 832.3398480558 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.07D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.002011 0.001705 -0.010440 Ang= -1.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 10 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.778695255 A.U. after 16 cycles NFock= 16 Conv=0.68D-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 0.003362758 0.007217730 0.001029619 2 6 -0.007745863 -0.013612706 0.001447962 3 6 -0.009953536 0.004730796 0.007699756 4 6 0.000540253 -0.000498723 -0.005801145 5 1 -0.000192985 -0.001474148 0.000274456 6 1 -0.000580985 0.000644528 0.000257424 7 1 -0.001221799 0.000222464 0.000886175 8 1 0.000390574 -0.001410582 0.000309429 9 6 0.002148992 -0.035574913 0.020768423 10 1 0.006022209 -0.002575409 -0.003737550 11 6 -0.010970947 0.031336980 0.007330984 12 1 -0.002978528 0.004413394 0.005355086 13 1 0.004529135 -0.001221238 -0.009613487 14 1 0.003236977 0.003590024 -0.006870146 15 6 0.002694065 0.000878511 -0.006451933 16 1 -0.000285145 0.000888116 0.000712444 17 1 0.001065061 -0.002080057 0.000934213 18 6 0.003502327 0.000965787 -0.002616373 19 1 0.000236745 -0.000156041 0.001293164 20 1 -0.001367455 0.000904725 0.000143660 21 6 0.003282375 0.000777925 -0.016303872 22 6 0.010983841 0.037190533 0.010571537 23 8 -0.007535469 0.015617824 0.001554116 24 8 0.004014794 -0.013514176 0.003684576 25 8 -0.003177393 -0.037261347 -0.012858517 ------------------------------------------------------------------- Cartesian Forces: Max 0.037261347 RMS 0.010161942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039382078 RMS 0.004684094 Search for a saddle point. Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02469 -0.00773 -0.00263 0.00207 0.00650 Eigenvalues --- 0.00938 0.00984 0.01504 0.01753 0.02075 Eigenvalues --- 0.02444 0.02935 0.03006 0.03420 0.03715 Eigenvalues --- 0.03893 0.04170 0.04362 0.04491 0.04596 Eigenvalues --- 0.04749 0.04846 0.05195 0.05401 0.05810 Eigenvalues --- 0.05953 0.06326 0.06487 0.06572 0.06930 Eigenvalues --- 0.07399 0.07735 0.08115 0.08937 0.09502 Eigenvalues --- 0.09691 0.10694 0.11340 0.12625 0.13429 Eigenvalues --- 0.15594 0.17018 0.17742 0.19451 0.23518 Eigenvalues --- 0.24224 0.24981 0.25454 0.27567 0.27999 Eigenvalues --- 0.28162 0.28254 0.28323 0.28418 0.28750 Eigenvalues --- 0.29179 0.29240 0.29335 0.29504 0.29586 Eigenvalues --- 0.29987 0.30137 0.31118 0.33591 0.35551 Eigenvalues --- 0.43037 0.47211 0.61303 4.61528 Eigenvectors required to have negative eigenvalues: R9 D2 R27 D5 D36 1 0.25341 -0.22295 0.22050 -0.20841 0.20108 D8 D66 A27 D35 D70 1 -0.19954 -0.19760 -0.19535 0.18201 0.17779 RFO step: Lambda0=1.793257781D-02 Lambda=-1.39826278D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.05941235 RMS(Int)= 0.00252633 Iteration 2 RMS(Cart)= 0.00266694 RMS(Int)= 0.00122095 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00122095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80993 -0.00004 0.00000 0.02060 0.02054 2.83047 R2 3.04957 0.00250 0.00000 -0.02370 -0.02515 3.02442 R3 2.06647 0.00033 0.00000 0.00217 0.00217 2.06864 R4 2.08051 0.00012 0.00000 -0.00283 -0.00283 2.07768 R5 5.47797 -0.00668 0.00000 -0.06135 -0.06140 5.41657 R6 2.04682 0.00036 0.00000 0.00226 0.00226 2.04908 R7 2.78944 0.00117 0.00000 0.01802 0.01853 2.80797 R8 2.79536 0.00176 0.00000 -0.00721 -0.00836 2.78699 R9 5.67307 -0.00856 0.00000 0.10646 0.10707 5.78014 R10 2.04766 0.00049 0.00000 0.00484 0.00484 2.05250 R11 2.79421 0.00028 0.00000 0.01482 0.01444 2.80865 R12 2.06692 0.00003 0.00000 -0.00042 -0.00042 2.06650 R13 2.08521 -0.00001 0.00000 0.00198 0.00198 2.08719 R14 2.04182 0.00119 0.00000 0.00739 0.00739 2.04921 R15 2.52568 0.03297 0.00000 0.01454 0.01620 2.54189 R16 2.79544 -0.00305 0.00000 -0.03384 -0.03370 2.76174 R17 2.04534 -0.00001 0.00000 -0.00607 -0.00607 2.03928 R18 2.78108 -0.00196 0.00000 0.00390 0.00420 2.78527 R19 2.06597 0.00032 0.00000 -0.00248 -0.00248 2.06349 R20 2.08398 -0.00010 0.00000 -0.00085 -0.00085 2.08313 R21 3.03188 0.00236 0.00000 -0.01151 -0.01101 3.02087 R22 2.06646 0.00028 0.00000 0.00038 0.00038 2.06683 R23 2.08238 0.00021 0.00000 0.00073 0.00073 2.08311 R24 2.61732 0.01661 0.00000 0.09153 0.09096 2.70827 R25 2.27817 0.01328 0.00000 0.04921 0.04921 2.32737 R26 2.67017 -0.00274 0.00000 -0.04151 -0.04197 2.62820 R27 2.33690 -0.03938 0.00000 0.00771 0.00771 2.34461 A1 1.95846 0.00318 0.00000 -0.00030 -0.00041 1.95805 A2 1.93887 -0.00137 0.00000 0.00452 0.00414 1.94300 A3 1.91133 -0.00037 0.00000 -0.01843 -0.01797 1.89336 A4 1.93784 -0.00022 0.00000 -0.00751 -0.00703 1.93081 A5 1.85309 -0.00166 0.00000 0.01642 0.01602 1.86911 A6 1.85943 0.00027 0.00000 0.00574 0.00573 1.86516 A7 1.60486 0.00123 0.00000 0.02474 0.02594 1.63079 A8 2.07221 0.00245 0.00000 0.01145 0.00335 2.07556 A9 2.06937 -0.00249 0.00000 -0.05408 -0.05557 2.01380 A10 1.49380 -0.00251 0.00000 0.11905 0.11988 1.61368 A11 1.98267 -0.00105 0.00000 0.02501 0.02375 2.00643 A12 2.06198 0.00130 0.00000 -0.02481 -0.03049 2.03149 A13 1.69472 0.00140 0.00000 0.04929 0.05016 1.74488 A14 2.10183 0.00097 0.00000 0.00048 -0.00079 2.10105 A15 2.02852 -0.00125 0.00000 0.00728 0.00721 2.03573 A16 1.53238 -0.00342 0.00000 0.01992 0.02013 1.55251 A17 1.90940 -0.00149 0.00000 -0.04425 -0.04592 1.86348 A18 2.05230 0.00202 0.00000 -0.02021 -0.01924 2.03306 A19 1.98433 -0.00001 0.00000 0.00257 0.00146 1.98578 A20 1.92446 0.00077 0.00000 0.00711 0.00737 1.93183 A21 1.86301 -0.00145 0.00000 0.00262 0.00298 1.86599 A22 1.94115 0.00039 0.00000 0.00184 0.00254 1.94369 A23 1.88158 0.00035 0.00000 -0.01165 -0.01176 1.86982 A24 1.86304 -0.00016 0.00000 -0.00344 -0.00361 1.85942 A25 1.61724 -0.00111 0.00000 -0.01553 -0.01527 1.60197 A26 1.86395 -0.00296 0.00000 0.05113 0.05088 1.91483 A27 1.14581 0.00668 0.00000 -0.06890 -0.06927 1.07654 A28 2.20809 0.00233 0.00000 -0.00591 -0.00604 2.20205 A29 2.16982 0.00047 0.00000 -0.03184 -0.03323 2.13659 A30 1.90293 -0.00260 0.00000 0.03556 0.03663 1.93956 A31 1.77124 -0.00040 0.00000 -0.05571 -0.05588 1.71536 A32 1.83429 -0.00468 0.00000 0.04095 0.04005 1.87434 A33 1.18401 0.00581 0.00000 -0.03094 -0.03109 1.15292 A34 2.19344 0.00326 0.00000 -0.02450 -0.02402 2.16942 A35 1.89363 -0.00085 0.00000 -0.01918 -0.02056 1.87307 A36 2.18576 -0.00253 0.00000 0.05153 0.05094 2.23670 A37 1.93017 -0.00049 0.00000 0.00329 0.00445 1.93462 A38 1.85924 0.00042 0.00000 0.00063 0.00178 1.86102 A39 1.97996 0.00204 0.00000 -0.02409 -0.02757 1.95239 A40 1.86677 0.00022 0.00000 -0.00326 -0.00390 1.86286 A41 1.94403 0.00015 0.00000 0.01835 0.01877 1.96280 A42 1.87728 -0.00252 0.00000 0.00538 0.00691 1.88419 A43 1.97821 0.00117 0.00000 0.01629 0.01259 1.99080 A44 1.91169 -0.00015 0.00000 0.00637 0.00782 1.91951 A45 1.90201 0.00018 0.00000 -0.02092 -0.02012 1.88188 A46 1.93293 0.00015 0.00000 -0.01350 -0.01352 1.91941 A47 1.87452 -0.00168 0.00000 0.00838 0.01069 1.88521 A48 1.86016 0.00025 0.00000 0.00228 0.00175 1.86191 A49 1.85871 -0.00381 0.00000 -0.03636 -0.03665 1.82207 A50 2.31157 -0.00151 0.00000 -0.01056 -0.01131 2.30026 A51 2.09581 0.00565 0.00000 0.03510 0.03386 2.12967 A52 1.85643 0.00004 0.00000 0.01463 0.01522 1.87165 A53 2.33263 -0.00382 0.00000 -0.05161 -0.05220 2.28043 A54 2.09307 0.00377 0.00000 0.03852 0.03797 2.13104 A55 1.91254 0.00720 0.00000 0.00524 0.00520 1.91774 D1 -1.39018 -0.00056 0.00000 -0.02036 -0.01928 -1.40946 D2 -2.89182 0.00164 0.00000 -0.16962 -0.17078 -3.06260 D3 0.67517 -0.00184 0.00000 0.00709 0.00563 0.68079 D4 0.79067 0.00051 0.00000 -0.02702 -0.02569 0.76499 D5 -0.71097 0.00271 0.00000 -0.17628 -0.17719 -0.88816 D6 2.85602 -0.00078 0.00000 0.00044 -0.00078 2.85524 D7 2.83981 -0.00021 0.00000 -0.02866 -0.02730 2.81251 D8 1.33817 0.00199 0.00000 -0.17792 -0.17880 1.15937 D9 -1.37803 -0.00149 0.00000 -0.00121 -0.00239 -1.38042 D10 0.16861 -0.00058 0.00000 0.04751 0.04674 0.21534 D11 2.36225 0.00055 0.00000 0.05767 0.05729 2.41953 D12 -1.90370 -0.00004 0.00000 0.05869 0.05847 -1.84524 D13 -2.01281 -0.00101 0.00000 0.04754 0.04698 -1.96583 D14 0.18083 0.00012 0.00000 0.05771 0.05753 0.23836 D15 2.19807 -0.00047 0.00000 0.05872 0.05871 2.25677 D16 2.25616 -0.00028 0.00000 0.03528 0.03472 2.29088 D17 -1.83339 0.00085 0.00000 0.04544 0.04527 -1.78812 D18 0.18385 0.00026 0.00000 0.04646 0.04645 0.23030 D19 -1.06301 -0.00358 0.00000 -0.00478 -0.00448 -1.06750 D20 1.19740 -0.00242 0.00000 -0.00208 -0.00172 1.19568 D21 3.00772 -0.00283 0.00000 0.00376 0.00307 3.01079 D22 1.00815 -0.00120 0.00000 0.00459 0.00437 1.01252 D23 -3.01462 -0.00004 0.00000 0.00729 0.00714 -3.00749 D24 -1.20431 -0.00045 0.00000 0.01313 0.01193 -1.19238 D25 3.08250 -0.00108 0.00000 0.03539 0.03692 3.11942 D26 -0.94028 0.00008 0.00000 0.03809 0.03969 -0.90059 D27 0.87004 -0.00033 0.00000 0.04392 0.04448 0.91452 D28 -0.81183 0.00232 0.00000 -0.11516 -0.11518 -0.92702 D29 -2.98005 0.00139 0.00000 -0.11414 -0.11268 -3.09272 D30 1.27434 0.00108 0.00000 -0.10861 -0.10771 1.16663 D31 1.04293 0.00166 0.00000 -0.09898 -0.10070 0.94223 D32 -1.12528 0.00073 0.00000 -0.09796 -0.09819 -1.22348 D33 3.12910 0.00041 0.00000 -0.09243 -0.09323 3.03588 D34 2.75266 -0.00143 0.00000 0.05158 0.04812 2.80078 D35 0.58445 -0.00236 0.00000 0.05260 0.05063 0.63507 D36 -1.44436 -0.00268 0.00000 0.05813 0.05559 -1.38876 D37 1.13494 0.00154 0.00000 -0.05490 -0.05549 1.07945 D38 -1.04982 0.00020 0.00000 -0.06797 -0.06868 -1.11850 D39 -3.08661 -0.00003 0.00000 -0.05789 -0.05876 3.13782 D40 2.73401 -0.00148 0.00000 -0.00242 -0.00210 2.73191 D41 0.54925 -0.00283 0.00000 -0.01549 -0.01529 0.53397 D42 -1.48754 -0.00306 0.00000 -0.00542 -0.00536 -1.49290 D43 -0.88535 0.00291 0.00000 -0.03550 -0.03499 -0.92034 D44 -3.07011 0.00157 0.00000 -0.04857 -0.04817 -3.11828 D45 1.17629 0.00134 0.00000 -0.03849 -0.03825 1.13804 D46 -1.05753 0.00098 0.00000 0.02817 0.02898 -1.02856 D47 1.24907 0.00211 0.00000 -0.00950 -0.00930 1.23976 D48 -2.89841 0.00119 0.00000 0.03158 0.03136 -2.86705 D49 3.12440 0.00037 0.00000 0.02385 0.02381 -3.13498 D50 -0.85219 0.00151 0.00000 -0.01382 -0.01447 -0.86666 D51 1.28352 0.00058 0.00000 0.02727 0.02619 1.30971 D52 1.05543 -0.00027 0.00000 0.04445 0.04359 1.09902 D53 -2.92116 0.00086 0.00000 0.00678 0.00531 -2.91584 D54 -0.78545 -0.00006 0.00000 0.04786 0.04597 -0.73947 D55 2.94846 -0.00073 0.00000 -0.06688 -0.06703 2.88144 D56 -1.31226 -0.00048 0.00000 -0.06870 -0.06836 -1.38062 D57 0.74974 -0.00214 0.00000 -0.07537 -0.07422 0.67552 D58 1.05240 -0.00085 0.00000 -0.10354 -0.10310 0.94930 D59 3.07486 -0.00059 0.00000 -0.10536 -0.10443 2.97043 D60 -1.14632 -0.00225 0.00000 -0.11202 -0.11029 -1.25662 D61 -0.65692 0.00327 0.00000 -0.09341 -0.09375 -0.75066 D62 1.36555 0.00352 0.00000 -0.09523 -0.09508 1.27047 D63 -2.85564 0.00187 0.00000 -0.10189 -0.10094 -2.95658 D64 -0.04482 -0.00009 0.00000 -0.01005 -0.01060 -0.05542 D65 -2.10835 0.00471 0.00000 0.00015 -0.00143 -2.10978 D66 1.18126 0.00587 0.00000 -0.06039 -0.06021 1.12106 D67 1.81374 -0.00289 0.00000 0.00981 0.00940 1.82314 D68 -0.24979 0.00191 0.00000 0.02001 0.01857 -0.23121 D69 3.03983 0.00307 0.00000 -0.04052 -0.04021 2.99962 D70 -1.25648 -0.00602 0.00000 0.04413 0.04371 -1.21277 D71 2.96318 -0.00122 0.00000 0.05433 0.05288 3.01606 D72 -0.03039 -0.00006 0.00000 -0.00621 -0.00590 -0.03629 D73 -1.72074 0.00131 0.00000 -0.02544 -0.02397 -1.74471 D74 1.62514 -0.00124 0.00000 0.04092 0.04180 1.66694 D75 -3.04167 -0.00235 0.00000 0.03192 0.03114 -3.01054 D76 0.30421 -0.00491 0.00000 0.09828 0.09691 0.40112 D77 0.03047 0.00080 0.00000 -0.00026 -0.00046 0.03001 D78 -2.90684 -0.00176 0.00000 0.06610 0.06531 -2.84152 D79 1.68091 0.00068 0.00000 -0.05519 -0.05482 1.62609 D80 -1.51201 0.00051 0.00000 -0.01596 -0.01588 -1.52789 D81 0.01956 -0.00093 0.00000 0.00921 0.00909 0.02865 D82 3.10982 -0.00110 0.00000 0.04844 0.04803 -3.12534 D83 -2.97483 -0.00039 0.00000 -0.04298 -0.04435 -3.01918 D84 0.11543 -0.00056 0.00000 -0.00375 -0.00541 0.11002 D85 0.08428 0.00044 0.00000 0.15059 0.15032 0.23460 D86 2.24090 0.00123 0.00000 0.16066 0.15946 2.40036 D87 -2.01756 0.00064 0.00000 0.16099 0.16037 -1.85718 D88 -2.10706 -0.00065 0.00000 0.15030 0.15118 -1.95588 D89 0.04956 0.00014 0.00000 0.16036 0.16031 0.20988 D90 2.07429 -0.00044 0.00000 0.16070 0.16123 2.23552 D91 2.13581 0.00051 0.00000 0.14085 0.14102 2.27683 D92 -1.99076 0.00129 0.00000 0.15091 0.15016 -1.84059 D93 0.03397 0.00071 0.00000 0.15125 0.15107 0.18505 D94 -0.01758 -0.00160 0.00000 0.00659 0.00680 -0.01078 D95 2.95013 -0.00025 0.00000 -0.05494 -0.05612 2.89401 D96 0.00007 0.00143 0.00000 -0.00981 -0.00998 -0.00991 D97 -3.09868 0.00183 0.00000 -0.03949 -0.04173 -3.14041 Item Value Threshold Converged? Maximum Force 0.039382 0.000450 NO RMS Force 0.004684 0.000300 NO Maximum Displacement 0.245225 0.001800 NO RMS Displacement 0.059565 0.001200 NO Predicted change in Energy= 5.912739D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149771 -1.194349 -0.033950 2 6 0 0.309989 -1.274725 0.291795 3 6 0 -0.688193 1.316079 0.318920 4 6 0 -1.729982 0.285570 0.152183 5 1 0 -1.353223 -1.564128 -1.043995 6 1 0 -1.698348 -1.846281 0.660936 7 1 0 -2.413170 0.538062 -0.663505 8 1 0 -2.333320 0.280166 1.077311 9 6 0 1.112592 -0.248880 -2.261497 10 1 0 0.649012 -1.081130 -2.779537 11 6 0 0.759018 1.045022 -2.362098 12 1 0 0.103710 1.438906 -3.123654 13 1 0 -0.898621 2.353981 0.077737 14 1 0 0.832178 -2.211462 0.131766 15 6 0 0.324707 1.074215 1.379363 16 1 0 1.183539 1.736975 1.254799 17 1 0 -0.149693 1.345923 2.336590 18 6 0 0.747755 -0.465335 1.458494 19 1 0 1.830758 -0.549108 1.586218 20 1 0 0.288162 -0.899174 2.361652 21 6 0 2.137342 -0.436818 -1.236605 22 6 0 1.521488 1.788723 -1.343305 23 8 0 2.342475 0.873415 -0.693332 24 8 0 2.915879 -1.364986 -1.014779 25 8 0 1.517489 2.994508 -1.050999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497822 0.000000 3 C 2.576784 2.776574 0.000000 4 C 1.600453 2.572061 1.474814 0.000000 5 H 1.094678 2.152758 3.255057 2.234765 0.000000 6 H 1.099463 2.120462 3.337350 2.191944 1.762246 7 H 2.234673 3.407989 2.132138 1.093546 2.384840 8 H 2.193145 3.165724 2.086796 1.104495 2.976904 9 C 3.312728 2.866327 3.514324 3.767190 3.048349 10 H 3.284309 3.096045 4.139464 4.015279 2.693388 11 C 3.752137 3.553308 3.058717 3.618494 3.606469 12 H 4.248707 4.367108 3.534616 3.927304 3.932664 13 H 3.558960 3.830674 1.086135 2.230477 4.100796 14 H 2.233854 1.084328 3.845789 3.577744 2.564651 15 C 3.052527 2.588539 1.486272 2.519857 3.955878 16 H 3.962054 3.280366 2.134573 3.436706 4.755723 17 H 3.615605 3.355636 2.088508 2.897119 4.620091 18 C 2.521796 1.485913 2.556171 2.899912 3.447305 19 H 3.453235 2.124803 3.380840 3.928361 4.252767 20 H 2.809571 2.103764 3.167549 3.218428 3.838586 21 C 3.581249 2.525334 3.670961 4.172143 3.673142 22 C 4.212927 3.677770 2.805187 3.881754 4.426642 23 O 4.111716 3.117046 3.225764 4.200639 4.441032 24 O 4.185767 2.916495 4.685744 5.066573 4.273843 25 O 5.069042 4.635461 3.091737 4.396824 5.387226 6 7 8 9 10 6 H 0.000000 7 H 2.819611 0.000000 8 H 2.257950 1.761626 0.000000 9 C 4.358175 3.950171 4.827198 0.000000 10 H 4.234668 4.059105 5.061889 1.084395 0.000000 11 C 4.851496 3.633869 4.687974 1.345108 2.169534 12 H 5.325691 3.632979 4.992986 2.147039 2.601221 13 H 4.315308 2.478076 2.712604 4.036320 4.728549 14 H 2.610927 4.327195 4.137952 3.107744 3.128401 15 C 3.624663 3.457852 2.790495 3.953126 4.695438 16 H 4.636558 4.248952 3.810786 4.038935 4.950082 17 H 3.923814 3.844026 2.736759 5.027839 5.718678 18 C 2.920022 3.937147 3.192820 3.744101 4.283675 19 H 3.872130 4.924847 4.276241 3.925661 4.554053 20 H 2.781307 4.302838 3.148420 4.740894 5.157049 21 C 4.505526 4.688922 5.084791 1.461450 2.238505 22 C 5.253340 4.184234 4.795277 2.272025 3.325663 23 O 5.055594 4.767547 5.034897 2.287203 3.322697 24 O 4.932621 5.669545 5.885360 2.460049 2.886803 25 O 6.058512 4.651275 5.169728 3.485514 4.511421 11 12 13 14 15 11 C 0.000000 12 H 1.079138 0.000000 13 H 3.227063 3.477202 0.000000 14 H 4.102365 4.945059 4.882812 0.000000 15 C 3.766697 4.523162 2.197399 3.551013 0.000000 16 H 3.706881 4.519483 2.470133 4.120050 1.091952 17 H 4.795203 5.466912 2.584471 4.298873 1.102346 18 C 4.108313 5.003699 3.544797 2.194606 1.598575 19 H 4.390795 5.396090 4.260628 2.424049 2.223996 20 H 5.129856 5.965671 4.148221 2.643945 2.204652 21 C 2.315678 3.348873 4.328178 2.593309 3.523089 22 C 1.473904 2.302631 2.862831 4.318850 3.058713 23 O 2.306853 3.352360 3.645727 3.532456 2.899615 24 O 3.503634 4.496382 5.438264 2.524459 4.289031 25 O 2.468756 2.952045 2.742610 5.382444 3.319173 16 17 18 19 20 16 H 0.000000 17 H 1.760881 0.000000 18 C 2.254234 2.203888 0.000000 19 H 2.398940 2.841899 1.093722 0.000000 20 H 2.996015 2.287533 1.102332 1.761660 0.000000 21 C 3.441252 4.601785 3.032380 2.841643 4.071940 22 C 2.620503 4.065778 3.678249 3.760746 4.740527 23 O 2.425713 3.951531 2.994284 2.735283 4.085976 24 O 4.215940 5.289465 3.409870 2.933996 4.303738 25 O 2.647568 4.119841 4.342874 4.428348 5.321484 21 22 23 24 25 21 C 0.000000 22 C 2.311644 0.000000 23 O 1.433156 1.390782 0.000000 24 O 1.231593 3.463832 2.332929 0.000000 25 O 3.491800 1.240716 2.303815 4.578427 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.097756 -0.792311 -0.988198 2 6 0 -1.210085 -1.337072 0.088253 3 6 0 -1.230244 1.436903 -0.030155 4 6 0 -2.217198 0.802374 -0.923671 5 1 0 -1.764414 -1.114250 -1.979943 6 1 0 -3.109376 -1.198213 -0.844363 7 1 0 -2.180419 1.233452 -1.927993 8 1 0 -3.218500 1.033482 -0.518835 9 6 0 1.194502 -0.736729 -1.351671 10 1 0 0.908213 -1.389248 -2.169088 11 6 0 1.361030 0.596231 -1.420954 12 1 0 1.427944 1.153610 -2.342578 13 1 0 -0.947004 2.475553 -0.173932 14 1 0 -0.992642 -2.399297 0.101032 15 6 0 -1.158867 0.916770 1.360302 16 1 0 -0.245195 1.253249 1.854613 17 1 0 -2.001480 1.367925 1.909511 18 6 0 -1.331380 -0.671651 1.411295 19 1 0 -0.612787 -1.103136 2.113913 20 1 0 -2.335170 -0.892929 1.809516 21 6 0 1.311339 -1.211341 0.025620 22 6 0 1.552946 1.086578 -0.044319 23 8 0 1.525904 -0.021708 0.795471 24 8 0 1.500305 -2.334857 0.493408 25 8 0 1.726931 2.236726 0.387264 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0583989 0.8407547 0.6744719 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 833.8072451819 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.001085 0.007039 0.023956 Ang= 2.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.771305849 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006965999 0.005947993 -0.003803045 2 6 -0.009047036 -0.007287625 0.006702573 3 6 -0.007644175 0.011236592 0.016379536 4 6 -0.001624513 -0.002639106 -0.005654068 5 1 -0.000138672 -0.001843852 0.000665865 6 1 -0.001570043 0.000375819 0.000114977 7 1 -0.000951179 -0.000158129 0.000589574 8 1 0.000019052 -0.000224691 0.000053780 9 6 -0.009932382 -0.034166231 0.012209830 10 1 0.006866434 -0.000419948 -0.003925546 11 6 -0.005374478 0.012843273 0.012451949 12 1 -0.002769779 0.008053713 0.004156242 13 1 0.004376833 -0.002204601 -0.011165549 14 1 0.002349936 0.003115640 -0.008998514 15 6 -0.001609628 -0.005521864 -0.010840345 16 1 -0.000393076 0.000990725 0.000708471 17 1 0.000116079 -0.001429354 0.000815873 18 6 0.007133288 0.001601678 -0.000818630 19 1 -0.000151484 -0.000454340 0.000825440 20 1 -0.001343833 0.001334434 0.000644544 21 6 0.024307888 -0.013387160 -0.005656460 22 6 -0.000226966 0.041325127 0.002197921 23 8 0.002569716 -0.002082585 0.000819524 24 8 -0.016360265 0.024186013 0.000033968 25 8 0.004432284 -0.039191524 -0.008507910 ------------------------------------------------------------------- Cartesian Forces: Max 0.041325127 RMS 0.010432616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040106581 RMS 0.004860212 Search for a saddle point. Step number 20 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01837 -0.00530 -0.00133 0.00185 0.00647 Eigenvalues --- 0.00960 0.00979 0.01527 0.01712 0.02061 Eigenvalues --- 0.02469 0.02931 0.03067 0.03470 0.03758 Eigenvalues --- 0.03899 0.04175 0.04377 0.04526 0.04609 Eigenvalues --- 0.04776 0.04879 0.05238 0.05439 0.05824 Eigenvalues --- 0.05974 0.06332 0.06516 0.06605 0.06924 Eigenvalues --- 0.07539 0.07745 0.08187 0.08990 0.09511 Eigenvalues --- 0.09913 0.10688 0.11268 0.12642 0.13464 Eigenvalues --- 0.15748 0.17231 0.17784 0.19505 0.23729 Eigenvalues --- 0.24185 0.24850 0.25446 0.27501 0.28001 Eigenvalues --- 0.28154 0.28253 0.28316 0.28408 0.28752 Eigenvalues --- 0.29181 0.29261 0.29333 0.29498 0.29575 Eigenvalues --- 0.29969 0.30148 0.31207 0.33625 0.35505 Eigenvalues --- 0.42962 0.47260 0.62648 4.60311 Eigenvectors required to have negative eigenvalues: D42 D41 D40 D36 R27 1 0.23841 0.23233 0.21087 0.20433 0.19916 D35 D66 A27 D65 R9 1 0.18517 -0.18126 -0.17194 -0.16461 0.16143 RFO step: Lambda0=1.925180851D-02 Lambda=-1.54922754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07585278 RMS(Int)= 0.00351461 Iteration 2 RMS(Cart)= 0.00408761 RMS(Int)= 0.00071385 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00071384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 -0.00079 0.00000 -0.00919 -0.00917 2.82130 R2 3.02442 0.00273 0.00000 0.01405 0.01372 3.03814 R3 2.06864 0.00003 0.00000 -0.00015 -0.00015 2.06849 R4 2.07768 0.00063 0.00000 0.00307 0.00307 2.08076 R5 5.41657 -0.00545 0.00000 0.15269 0.15336 5.56994 R6 2.04908 -0.00023 0.00000 0.00156 0.00156 2.05064 R7 2.80797 0.00099 0.00000 0.00495 0.00490 2.81287 R8 2.78699 0.00316 0.00000 0.00998 0.00964 2.79663 R9 5.78014 -0.00670 0.00000 0.18763 0.18717 5.96731 R10 2.05250 -0.00048 0.00000 0.00167 0.00167 2.05417 R11 2.80865 -0.00408 0.00000 -0.01738 -0.01741 2.79123 R12 2.06650 0.00012 0.00000 0.00055 0.00055 2.06706 R13 2.08719 0.00003 0.00000 -0.00075 -0.00075 2.08644 R14 2.04921 -0.00074 0.00000 -0.00089 -0.00089 2.04832 R15 2.54189 0.02297 0.00000 0.00646 0.00747 2.54935 R16 2.76174 0.00258 0.00000 0.02690 0.02709 2.78883 R17 2.03928 0.00169 0.00000 0.00063 0.00063 2.03990 R18 2.78527 -0.00083 0.00000 -0.00609 -0.00595 2.77933 R19 2.06349 0.00021 0.00000 0.00146 0.00146 2.06495 R20 2.08313 0.00031 0.00000 0.00516 0.00516 2.08829 R21 3.02087 -0.00024 0.00000 -0.00749 -0.00759 3.01328 R22 2.06683 -0.00002 0.00000 0.00238 0.00238 2.06921 R23 2.08311 0.00056 0.00000 -0.00164 -0.00164 2.08147 R24 2.70827 -0.00140 0.00000 -0.03429 -0.03467 2.67360 R25 2.32737 -0.02856 0.00000 -0.02971 -0.02971 2.29766 R26 2.62820 0.00019 0.00000 0.01516 0.01475 2.64295 R27 2.34461 -0.04011 0.00000 0.00753 0.00753 2.35215 A1 1.95805 0.00292 0.00000 0.01880 0.01653 1.97458 A2 1.94300 -0.00138 0.00000 0.00155 0.00184 1.94484 A3 1.89336 0.00011 0.00000 -0.01418 -0.01334 1.88003 A4 1.93081 0.00050 0.00000 0.00580 0.00647 1.93728 A5 1.86911 -0.00230 0.00000 -0.00946 -0.00885 1.86026 A6 1.86516 -0.00005 0.00000 -0.00468 -0.00501 1.86015 A7 1.63079 -0.00157 0.00000 -0.00657 -0.00627 1.62452 A8 2.07556 0.00092 0.00000 -0.00125 -0.00097 2.07459 A9 2.01380 -0.00031 0.00000 0.01791 0.01702 2.03082 A10 1.61368 -0.00358 0.00000 0.01349 0.01364 1.62732 A11 2.00643 0.00164 0.00000 -0.00788 -0.00831 1.99812 A12 2.03149 0.00151 0.00000 -0.01630 -0.01561 2.01588 A13 1.74488 -0.00127 0.00000 -0.06095 -0.06084 1.68404 A14 2.10105 0.00071 0.00000 -0.00232 -0.00187 2.09917 A15 2.03573 -0.00047 0.00000 0.00698 0.00733 2.04306 A16 1.55251 -0.00291 0.00000 0.02763 0.02830 1.58081 A17 1.86348 -0.00066 0.00000 0.04869 0.04741 1.91089 A18 2.03306 0.00225 0.00000 -0.01173 -0.01231 2.02075 A19 1.98578 -0.00182 0.00000 -0.00174 -0.00465 1.98113 A20 1.93183 0.00110 0.00000 -0.01478 -0.01442 1.91741 A21 1.86599 -0.00023 0.00000 0.01798 0.01890 1.88489 A22 1.94369 0.00094 0.00000 -0.01757 -0.01674 1.92695 A23 1.86982 0.00052 0.00000 0.01554 0.01599 1.88581 A24 1.85942 -0.00051 0.00000 0.00393 0.00372 1.86315 A25 1.60197 -0.00092 0.00000 0.02994 0.02996 1.63193 A26 1.91483 -0.00451 0.00000 -0.01453 -0.01528 1.89955 A27 1.07654 0.00957 0.00000 -0.04484 -0.04483 1.03170 A28 2.20205 0.00408 0.00000 0.01107 0.01124 2.21329 A29 2.13659 0.00359 0.00000 0.00678 0.00671 2.14330 A30 1.93956 -0.00722 0.00000 -0.01996 -0.02027 1.91929 A31 1.71536 0.00182 0.00000 0.00173 0.00138 1.71674 A32 1.87434 -0.00738 0.00000 0.01814 0.01862 1.89296 A33 1.15292 0.00826 0.00000 -0.05027 -0.05039 1.10254 A34 2.16942 0.00416 0.00000 -0.00962 -0.00963 2.15979 A35 1.87307 0.00005 0.00000 0.00945 0.00907 1.88214 A36 2.23670 -0.00447 0.00000 0.00298 0.00289 2.23959 A37 1.93462 -0.00136 0.00000 0.00373 0.00479 1.93941 A38 1.86102 -0.00092 0.00000 -0.01329 -0.01192 1.84909 A39 1.95239 0.00450 0.00000 0.02110 0.01713 1.96951 A40 1.86286 0.00063 0.00000 0.00604 0.00543 1.86829 A41 1.96280 -0.00125 0.00000 -0.00189 -0.00084 1.96196 A42 1.88419 -0.00180 0.00000 -0.01790 -0.01677 1.86742 A43 1.99080 -0.00145 0.00000 0.01229 0.00820 1.99900 A44 1.91951 0.00032 0.00000 -0.02880 -0.02732 1.89219 A45 1.88188 0.00135 0.00000 0.00775 0.00859 1.89047 A46 1.91941 0.00134 0.00000 0.00065 0.00172 1.92113 A47 1.88521 -0.00141 0.00000 0.00707 0.00821 1.89341 A48 1.86191 -0.00012 0.00000 0.00135 0.00077 1.86268 A49 1.82207 0.00310 0.00000 0.01178 0.01213 1.83420 A50 2.30026 0.00568 0.00000 0.00506 0.00490 2.30516 A51 2.12967 -0.00848 0.00000 -0.01625 -0.01646 2.11321 A52 1.87165 0.00017 0.00000 -0.00409 -0.00379 1.86786 A53 2.28043 0.00420 0.00000 0.00927 0.00910 2.28952 A54 2.13104 -0.00439 0.00000 -0.00526 -0.00542 2.12563 A55 1.91774 0.00391 0.00000 0.00236 0.00211 1.91985 D1 -1.40946 -0.00292 0.00000 0.03744 0.03771 -1.37175 D2 -3.06260 0.00197 0.00000 0.02577 0.02567 -3.03693 D3 0.68079 -0.00204 0.00000 0.03059 0.03015 0.71094 D4 0.76499 -0.00111 0.00000 0.06047 0.06058 0.82557 D5 -0.88816 0.00379 0.00000 0.04880 0.04855 -0.83961 D6 2.85524 -0.00022 0.00000 0.05362 0.05302 2.90826 D7 2.81251 -0.00190 0.00000 0.04699 0.04747 2.85999 D8 1.15937 0.00300 0.00000 0.03532 0.03544 1.19481 D9 -1.38042 -0.00101 0.00000 0.04014 0.03991 -1.34051 D10 0.21534 -0.00020 0.00000 -0.11074 -0.11105 0.10429 D11 2.41953 0.00053 0.00000 -0.14800 -0.14836 2.27117 D12 -1.84524 0.00036 0.00000 -0.14084 -0.14091 -1.98615 D13 -1.96583 -0.00096 0.00000 -0.13118 -0.13123 -2.09706 D14 0.23836 -0.00022 0.00000 -0.16844 -0.16854 0.06982 D15 2.25677 -0.00039 0.00000 -0.16129 -0.16109 2.09568 D16 2.29088 0.00015 0.00000 -0.12328 -0.12360 2.16728 D17 -1.78812 0.00088 0.00000 -0.16054 -0.16091 -1.94903 D18 0.23030 0.00072 0.00000 -0.15338 -0.15346 0.07683 D19 -1.06750 -0.00187 0.00000 0.00181 0.00148 -1.06601 D20 1.19568 0.00071 0.00000 0.02395 0.02350 1.21918 D21 3.01079 -0.00332 0.00000 -0.00296 -0.00272 3.00807 D22 1.01252 -0.00140 0.00000 0.00127 0.00122 1.01374 D23 -3.00749 0.00117 0.00000 0.02341 0.02323 -2.98425 D24 -1.19238 -0.00285 0.00000 -0.00350 -0.00298 -1.19536 D25 3.11942 -0.00116 0.00000 -0.01241 -0.01175 3.10767 D26 -0.90059 0.00141 0.00000 0.00973 0.01027 -0.89032 D27 0.91452 -0.00261 0.00000 -0.01718 -0.01595 0.89857 D28 -0.92702 0.00267 0.00000 0.10993 0.10998 -0.81704 D29 -3.09272 0.00172 0.00000 0.12257 0.12300 -2.96973 D30 1.16663 0.00093 0.00000 0.13201 0.13189 1.29852 D31 0.94223 0.00152 0.00000 0.10785 0.10731 1.04954 D32 -1.22348 0.00057 0.00000 0.12049 0.12032 -1.10315 D33 3.03588 -0.00022 0.00000 0.12993 0.12921 -3.11809 D34 2.80078 -0.00105 0.00000 0.10968 0.10960 2.91038 D35 0.63507 -0.00200 0.00000 0.12232 0.12262 0.75769 D36 -1.38876 -0.00279 0.00000 0.13176 0.13151 -1.25725 D37 1.07945 0.00168 0.00000 0.09011 0.08894 1.16838 D38 -1.11850 0.00086 0.00000 0.12608 0.12519 -0.99331 D39 3.13782 0.00067 0.00000 0.12165 0.12049 -3.02488 D40 2.73191 -0.00237 0.00000 0.08548 0.08541 2.81732 D41 0.53397 -0.00319 0.00000 0.12145 0.12166 0.65563 D42 -1.49290 -0.00338 0.00000 0.11702 0.11696 -1.37594 D43 -0.92034 0.00346 0.00000 0.06744 0.06779 -0.85255 D44 -3.11828 0.00265 0.00000 0.10341 0.10404 -3.01424 D45 1.13804 0.00246 0.00000 0.09899 0.09934 1.23737 D46 -1.02856 0.00034 0.00000 -0.00711 -0.00666 -1.03522 D47 1.23976 0.00271 0.00000 -0.00897 -0.00838 1.23139 D48 -2.86705 0.00081 0.00000 -0.01526 -0.01510 -2.88215 D49 -3.13498 0.00029 0.00000 -0.00504 -0.00453 -3.13951 D50 -0.86666 0.00266 0.00000 -0.00689 -0.00625 -0.87291 D51 1.30971 0.00075 0.00000 -0.01319 -0.01297 1.29674 D52 1.09902 -0.00103 0.00000 -0.00841 -0.00968 1.08934 D53 -2.91584 0.00134 0.00000 -0.01026 -0.01140 -2.92724 D54 -0.73947 -0.00057 0.00000 -0.01655 -0.01812 -0.75759 D55 2.88144 -0.00137 0.00000 0.09289 0.09212 2.97356 D56 -1.38062 -0.00184 0.00000 0.09445 0.09423 -1.28638 D57 0.67552 -0.00212 0.00000 0.07627 0.07591 0.75144 D58 0.94930 0.00086 0.00000 0.13265 0.13263 1.08193 D59 2.97043 0.00039 0.00000 0.13421 0.13475 3.10518 D60 -1.25662 0.00012 0.00000 0.11603 0.11643 -1.14019 D61 -0.75066 0.00382 0.00000 0.07809 0.07807 -0.67260 D62 1.27047 0.00334 0.00000 0.07966 0.08018 1.35065 D63 -2.95658 0.00307 0.00000 0.06147 0.06186 -2.89472 D64 -0.05542 -0.00119 0.00000 -0.01767 -0.01706 -0.07249 D65 -2.10978 0.00482 0.00000 -0.03802 -0.03766 -2.14744 D66 1.12106 0.00797 0.00000 -0.06960 -0.06937 1.05168 D67 1.82314 -0.00395 0.00000 0.01757 0.01777 1.84091 D68 -0.23121 0.00207 0.00000 -0.00277 -0.00283 -0.23404 D69 2.99962 0.00521 0.00000 -0.03436 -0.03454 2.96508 D70 -1.21277 -0.00887 0.00000 0.03969 0.03979 -1.17298 D71 3.01606 -0.00286 0.00000 0.01934 0.01919 3.03525 D72 -0.03629 0.00029 0.00000 -0.01224 -0.01252 -0.04881 D73 -1.74471 -0.00016 0.00000 0.01997 0.01970 -1.72501 D74 1.66694 0.00011 0.00000 0.01992 0.01968 1.68662 D75 -3.01054 -0.00411 0.00000 0.02040 0.02031 -2.99023 D76 0.40112 -0.00384 0.00000 0.02035 0.02029 0.42141 D77 0.03001 0.00067 0.00000 -0.00035 -0.00024 0.02976 D78 -2.84152 0.00094 0.00000 -0.00041 -0.00026 -2.84178 D79 1.62609 0.00338 0.00000 0.00376 0.00304 1.62913 D80 -1.52789 0.00159 0.00000 -0.00393 -0.00453 -1.53242 D81 0.02865 -0.00114 0.00000 0.02101 0.02126 0.04991 D82 -3.12534 -0.00293 0.00000 0.01332 0.01369 -3.11164 D83 -3.01918 0.00157 0.00000 -0.01135 -0.01153 -3.03071 D84 0.11002 -0.00022 0.00000 -0.01904 -0.01909 0.09093 D85 0.23460 0.00023 0.00000 -0.15189 -0.15224 0.08236 D86 2.40036 0.00063 0.00000 -0.18034 -0.18093 2.21943 D87 -1.85718 0.00042 0.00000 -0.17440 -0.17440 -2.03158 D88 -1.95588 -0.00054 0.00000 -0.17214 -0.17192 -2.12780 D89 0.20988 -0.00014 0.00000 -0.20060 -0.20061 0.00927 D90 2.23552 -0.00035 0.00000 -0.19466 -0.19407 2.04145 D91 2.27683 0.00055 0.00000 -0.16710 -0.16755 2.10928 D92 -1.84059 0.00096 0.00000 -0.19556 -0.19624 -2.03683 D93 0.18505 0.00075 0.00000 -0.18962 -0.18970 -0.00465 D94 -0.01078 -0.00159 0.00000 0.01363 0.01362 0.00284 D95 2.89401 0.00068 0.00000 0.01722 0.01711 2.91112 D96 -0.00991 0.00159 0.00000 -0.02123 -0.02136 -0.03128 D97 -3.14041 0.00312 0.00000 -0.01447 -0.01479 3.12799 Item Value Threshold Converged? Maximum Force 0.040107 0.000450 NO RMS Force 0.004860 0.000300 NO Maximum Displacement 0.358493 0.001800 NO RMS Displacement 0.075507 0.001200 NO Predicted change in Energy= 2.123482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142211 -1.181740 0.005486 2 6 0 0.314955 -1.270194 0.318211 3 6 0 -0.679460 1.334410 0.363270 4 6 0 -1.721809 0.313963 0.113585 5 1 0 -1.369007 -1.620641 -0.971283 6 1 0 -1.682489 -1.782971 0.753162 7 1 0 -2.287293 0.559553 -0.789962 8 1 0 -2.437014 0.342718 0.954234 9 6 0 1.107865 -0.262708 -2.335829 10 1 0 0.639138 -1.086292 -2.862041 11 6 0 0.779666 1.042983 -2.421959 12 1 0 0.137985 1.450727 -3.188279 13 1 0 -0.879906 2.383435 0.160839 14 1 0 0.824114 -2.218243 0.178521 15 6 0 0.279873 1.062320 1.452924 16 1 0 1.100340 1.783992 1.444506 17 1 0 -0.277988 1.217054 2.394223 18 6 0 0.796988 -0.446042 1.460171 19 1 0 1.891738 -0.467991 1.464767 20 1 0 0.466455 -0.924038 2.395851 21 6 0 2.109696 -0.461314 -1.270547 22 6 0 1.506301 1.760948 -1.363823 23 8 0 2.313261 0.822664 -0.712296 24 8 0 2.869007 -1.379178 -1.027009 25 8 0 1.501571 2.961754 -1.036213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492968 0.000000 3 C 2.583246 2.788342 0.000000 4 C 1.607714 2.588403 1.479915 0.000000 5 H 1.094600 2.149729 3.314941 2.245908 0.000000 6 H 1.101090 2.107583 3.297901 2.192655 1.760208 7 H 2.230706 3.368637 2.124965 1.093839 2.372630 8 H 2.213732 3.252590 2.102781 1.104099 2.950091 9 C 3.374792 2.947484 3.609772 3.786718 3.137014 10 H 3.377133 3.202017 4.242774 4.048350 2.809473 11 C 3.812544 3.615975 3.157765 3.635634 3.717008 12 H 4.332311 4.441868 3.646265 3.956434 4.076689 13 H 3.578186 3.847267 1.087020 2.234670 4.189696 14 H 2.229510 1.085151 3.862151 3.591379 2.547343 15 C 3.025427 2.594114 1.477057 2.522023 3.974150 16 H 3.986901 3.348645 2.130465 3.449183 4.850282 17 H 3.493875 3.293602 2.073577 2.846314 4.535358 18 C 2.533348 1.488508 2.559902 2.955544 3.461674 19 H 3.441481 2.108166 3.327612 3.936352 4.230296 20 H 2.892760 2.111721 3.247321 3.395568 3.897662 21 C 3.566816 2.529730 3.697753 4.146964 3.678991 22 C 4.189157 3.665564 2.818215 3.833692 4.456077 23 O 4.058711 3.071681 3.221041 4.150018 4.426726 24 O 4.146674 2.888715 4.678467 5.024269 4.245253 25 O 5.024267 4.599119 3.060016 4.327010 5.407659 6 7 8 9 10 6 H 0.000000 7 H 2.869571 0.000000 8 H 2.264574 1.763987 0.000000 9 C 4.431607 3.820068 4.874138 0.000000 10 H 4.352586 3.945417 5.105755 1.083925 0.000000 11 C 4.912191 3.507614 4.715515 1.349060 2.178814 12 H 5.413491 3.525350 5.001871 2.145506 2.606540 13 H 4.284149 2.492250 2.686743 4.145680 4.846061 14 H 2.608204 4.281934 4.218436 3.197904 3.249699 15 C 3.526502 3.445817 2.854469 4.098283 4.833687 16 H 4.576606 4.238886 3.851040 4.298834 5.195920 17 H 3.696736 3.822126 2.738508 5.146230 5.811612 18 C 2.904315 3.948051 3.367029 3.813119 4.372225 19 H 3.874359 4.858390 4.433508 3.886017 4.546709 20 H 2.837984 4.464703 3.480383 4.820536 5.263228 21 C 4.496982 4.539455 5.125299 1.475783 2.255214 22 C 5.216260 4.020450 4.788997 2.280072 3.332177 23 O 4.990282 4.608726 5.056954 2.294966 3.326890 24 O 4.903894 5.513829 5.919807 2.461938 2.902661 25 O 5.987697 4.492961 5.131635 3.498737 4.523727 11 12 13 14 15 11 C 0.000000 12 H 1.079470 0.000000 13 H 3.349902 3.622519 0.000000 14 H 4.171339 5.026674 4.907081 0.000000 15 C 3.907031 4.659588 2.181723 3.561235 0.000000 16 H 3.949871 4.743405 2.434852 4.206769 1.092725 17 H 4.934020 5.602854 2.590512 4.233820 1.105077 18 C 4.157936 5.063606 3.536408 2.187249 1.594559 19 H 4.315830 5.329912 4.184838 2.420255 2.222634 20 H 5.213307 6.076998 4.212760 2.592188 2.206704 21 C 2.314658 3.349812 4.367973 2.615209 3.617597 22 C 1.470757 2.301557 2.899322 4.321824 3.150598 23 O 2.307250 3.355112 3.659876 3.501175 2.979981 24 O 3.489713 4.487531 5.442665 2.517722 4.337580 25 O 2.474494 2.962086 2.727420 5.363478 3.360982 16 17 18 19 20 16 H 0.000000 17 H 1.767249 0.000000 18 C 2.250627 2.189501 0.000000 19 H 2.387080 2.900169 1.094980 0.000000 20 H 2.939438 2.266820 1.101467 1.762479 0.000000 21 C 3.664930 4.684922 3.029894 2.743992 4.044358 22 C 2.837613 4.195524 3.653610 3.621829 4.735565 23 O 2.654643 4.064552 2.937399 2.565750 4.015251 24 O 4.386596 5.324363 3.368987 2.827413 4.206588 25 O 2.775262 4.240130 4.282691 4.262661 5.286767 21 22 23 24 25 21 C 0.000000 22 C 2.304611 0.000000 23 O 1.414808 1.398588 0.000000 24 O 1.215870 3.439593 2.292598 0.000000 25 O 3.484554 1.244703 2.310729 4.551226 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.033056 -0.861860 -1.026657 2 6 0 -1.168767 -1.373354 0.078030 3 6 0 -1.293518 1.409551 -0.043329 4 6 0 -2.162320 0.740614 -1.037238 5 1 0 -1.700173 -1.234956 -2.000381 6 1 0 -3.048196 -1.258027 -0.868729 7 1 0 -1.957895 1.123279 -2.041360 8 1 0 -3.210154 0.999852 -0.805131 9 6 0 1.322750 -0.707263 -1.348969 10 1 0 1.100450 -1.365362 -2.181064 11 6 0 1.454367 0.634657 -1.392457 12 1 0 1.556590 1.197830 -2.307684 13 1 0 -1.057764 2.465874 -0.144386 14 1 0 -0.937256 -2.432902 0.114292 15 6 0 -1.328333 0.888430 1.338307 16 1 0 -0.536722 1.332568 1.946699 17 1 0 -2.291193 1.223271 1.764893 18 6 0 -1.320480 -0.704941 1.399341 19 1 0 -0.516533 -1.051885 2.056821 20 1 0 -2.266925 -1.041782 1.851015 21 6 0 1.352754 -1.171458 0.051588 22 6 0 1.510270 1.127000 -0.007683 23 8 0 1.471671 0.005715 0.827348 24 8 0 1.538281 -2.268164 0.542663 25 8 0 1.598020 2.281699 0.448667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0508078 0.8360504 0.6763265 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 832.4384992386 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 0.001486 0.019065 -0.017243 Ang= 2.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.766442539 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002963472 0.005413905 0.000159914 2 6 -0.009342346 -0.006667746 0.009246164 3 6 -0.012603227 0.009683325 0.015853221 4 6 0.003855232 -0.002948325 -0.010192431 5 1 -0.000264331 -0.000955780 0.000726458 6 1 -0.001536332 -0.000056675 -0.000151451 7 1 -0.002429451 0.000780754 0.001329946 8 1 0.000574863 -0.001003050 0.000095797 9 6 -0.006911819 -0.022717543 0.016485697 10 1 0.006854702 -0.000268786 -0.004263055 11 6 -0.004962375 0.003474842 0.007432282 12 1 -0.002726574 0.008673339 0.004493505 13 1 0.004351664 -0.002620158 -0.012627619 14 1 0.002200436 0.003436381 -0.010076026 15 6 -0.000136116 -0.005347955 -0.004968780 16 1 -0.000001400 0.000209908 -0.000425926 17 1 0.000973354 0.000250279 0.000337203 18 6 0.009339938 0.000078201 -0.005019497 19 1 -0.000448390 -0.001026614 0.002855891 20 1 -0.001638287 0.001220900 0.000584775 21 6 0.008484919 -0.001879738 -0.011803365 22 6 0.001457889 0.045738985 0.010041242 23 8 -0.001683008 0.007124158 0.001455768 24 8 -0.001403744 0.003172544 0.001630202 25 8 0.005030933 -0.043765150 -0.013199914 ------------------------------------------------------------------- Cartesian Forces: Max 0.045738985 RMS 0.009712914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045718859 RMS 0.004330262 Search for a saddle point. Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01419 -0.00244 0.00090 0.00237 0.00633 Eigenvalues --- 0.00967 0.00980 0.01503 0.01709 0.02129 Eigenvalues --- 0.02433 0.02923 0.03044 0.03470 0.03759 Eigenvalues --- 0.03897 0.04182 0.04377 0.04512 0.04606 Eigenvalues --- 0.04780 0.04878 0.05177 0.05429 0.05812 Eigenvalues --- 0.05959 0.06329 0.06509 0.06591 0.06917 Eigenvalues --- 0.07523 0.07747 0.08164 0.08892 0.09511 Eigenvalues --- 0.09898 0.10669 0.11183 0.12625 0.13416 Eigenvalues --- 0.15727 0.17212 0.17765 0.19463 0.23694 Eigenvalues --- 0.24255 0.25000 0.25448 0.27657 0.28000 Eigenvalues --- 0.28191 0.28262 0.28329 0.28437 0.28755 Eigenvalues --- 0.29183 0.29273 0.29338 0.29507 0.29587 Eigenvalues --- 0.30047 0.30191 0.31148 0.33630 0.35701 Eigenvalues --- 0.42842 0.47252 0.62623 4.60041 Eigenvectors required to have negative eigenvalues: D62 D61 D63 D5 D2 1 0.25169 0.22820 0.22704 0.20057 0.19230 D8 D42 D40 A16 R27 1 0.18226 -0.17719 -0.16869 -0.16849 -0.16697 RFO step: Lambda0=1.872906087D-02 Lambda=-2.30642993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.04396023 RMS(Int)= 0.00298487 Iteration 2 RMS(Cart)= 0.00478705 RMS(Int)= 0.00033116 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00033115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82130 0.00065 0.00000 0.00511 0.00476 2.82606 R2 3.03814 0.00037 0.00000 -0.01131 -0.01153 3.02661 R3 2.06849 -0.00021 0.00000 -0.00054 -0.00054 2.06795 R4 2.08076 0.00068 0.00000 0.00050 0.00050 2.08126 R5 5.56994 -0.00381 0.00000 -0.11799 -0.11808 5.45186 R6 2.05064 -0.00067 0.00000 0.00059 0.00059 2.05123 R7 2.81287 0.00003 0.00000 0.00374 0.00379 2.81666 R8 2.79663 0.00113 0.00000 0.01309 0.01323 2.80986 R9 5.96731 -0.00649 0.00000 -0.24075 -0.24062 5.72669 R10 2.05417 -0.00098 0.00000 0.00148 0.00148 2.05565 R11 2.79123 0.00009 0.00000 0.00551 0.00560 2.79683 R12 2.06706 0.00034 0.00000 0.00025 0.00025 2.06731 R13 2.08644 -0.00033 0.00000 -0.00005 -0.00005 2.08640 R14 2.04832 -0.00069 0.00000 -0.00343 -0.00343 2.04489 R15 2.54935 0.01556 0.00000 -0.01001 -0.00945 2.53990 R16 2.78883 -0.00090 0.00000 0.01890 0.01897 2.80780 R17 2.03990 0.00170 0.00000 0.00434 0.00434 2.04424 R18 2.77933 0.00069 0.00000 -0.00099 -0.00067 2.77865 R19 2.06495 0.00014 0.00000 0.00081 0.00081 2.06576 R20 2.08829 -0.00017 0.00000 -0.00050 -0.00050 2.08779 R21 3.01328 0.00111 0.00000 -0.01344 -0.01320 3.00008 R22 2.06921 -0.00042 0.00000 -0.00136 -0.00136 2.06786 R23 2.08147 0.00046 0.00000 0.00097 0.00097 2.08245 R24 2.67360 0.00588 0.00000 -0.00419 -0.00476 2.66884 R25 2.29766 -0.00294 0.00000 -0.01428 -0.01428 2.28338 R26 2.64295 -0.00331 0.00000 -0.00468 -0.00510 2.63785 R27 2.35215 -0.04572 0.00000 -0.02210 -0.02210 2.33005 A1 1.97458 0.00232 0.00000 -0.01227 -0.01279 1.96179 A2 1.94484 -0.00089 0.00000 -0.00319 -0.00327 1.94157 A3 1.88003 0.00021 0.00000 0.00737 0.00766 1.88768 A4 1.93728 -0.00076 0.00000 -0.00575 -0.00584 1.93145 A5 1.86026 -0.00085 0.00000 0.01561 0.01591 1.87617 A6 1.86015 -0.00015 0.00000 0.00045 0.00040 1.86054 A7 1.62452 -0.00087 0.00000 -0.01634 -0.01636 1.60816 A8 2.07459 0.00050 0.00000 -0.00845 -0.00840 2.06619 A9 2.03082 0.00029 0.00000 -0.00062 -0.00067 2.03014 A10 1.62732 -0.00323 0.00000 0.03201 0.03230 1.65962 A11 1.99812 0.00041 0.00000 0.01198 0.01161 2.00973 A12 2.01588 0.00137 0.00000 -0.00771 -0.00808 2.00780 A13 1.68404 -0.00055 0.00000 0.03768 0.03793 1.72197 A14 2.09917 0.00009 0.00000 -0.01119 -0.01286 2.08631 A15 2.04306 -0.00034 0.00000 -0.01488 -0.01514 2.02791 A16 1.58081 -0.00343 0.00000 0.03275 0.03323 1.61404 A17 1.91089 -0.00139 0.00000 -0.00719 -0.00749 1.90340 A18 2.02075 0.00299 0.00000 -0.00667 -0.00707 2.01367 A19 1.98113 -0.00072 0.00000 0.00041 0.00031 1.98144 A20 1.91741 0.00129 0.00000 0.00327 0.00292 1.92033 A21 1.88489 -0.00087 0.00000 0.00639 0.00675 1.89164 A22 1.92695 0.00053 0.00000 0.00694 0.00708 1.93402 A23 1.88581 0.00036 0.00000 -0.01337 -0.01345 1.87236 A24 1.86315 -0.00065 0.00000 -0.00431 -0.00432 1.85883 A25 1.63193 -0.00108 0.00000 -0.01968 -0.01923 1.61269 A26 1.89955 -0.00272 0.00000 -0.00149 -0.00179 1.89777 A27 1.03170 0.00872 0.00000 0.02319 0.02289 1.05460 A28 2.21329 0.00216 0.00000 -0.00078 -0.00103 2.21226 A29 2.14330 0.00251 0.00000 0.01488 0.01495 2.15824 A30 1.91929 -0.00407 0.00000 -0.01508 -0.01497 1.90433 A31 1.71674 0.00117 0.00000 0.00993 0.00901 1.72575 A32 1.89296 -0.00681 0.00000 -0.02196 -0.02191 1.87105 A33 1.10254 0.00778 0.00000 0.07063 0.07101 1.17355 A34 2.15979 0.00427 0.00000 -0.00997 -0.00989 2.14990 A35 1.88214 0.00073 0.00000 0.01465 0.01389 1.89603 A36 2.23959 -0.00515 0.00000 -0.00764 -0.00829 2.23129 A37 1.93941 -0.00109 0.00000 -0.00057 -0.00067 1.93874 A38 1.84909 -0.00068 0.00000 -0.01181 -0.01150 1.83759 A39 1.96951 0.00325 0.00000 0.00265 0.00225 1.97176 A40 1.86829 0.00031 0.00000 -0.00445 -0.00455 1.86374 A41 1.96196 -0.00126 0.00000 -0.00355 -0.00322 1.95875 A42 1.86742 -0.00062 0.00000 0.01759 0.01752 1.88494 A43 1.99900 -0.00170 0.00000 -0.01197 -0.01241 1.98660 A44 1.89219 0.00113 0.00000 0.00442 0.00478 1.89697 A45 1.89047 0.00113 0.00000 -0.00268 -0.00276 1.88772 A46 1.92113 0.00129 0.00000 0.00132 0.00128 1.92241 A47 1.89341 -0.00120 0.00000 0.00912 0.00938 1.90279 A48 1.86268 -0.00061 0.00000 0.00048 0.00040 1.86308 A49 1.83420 0.00067 0.00000 0.00420 0.00441 1.83861 A50 2.30516 0.00271 0.00000 0.01649 0.01621 2.32137 A51 2.11321 -0.00326 0.00000 -0.02567 -0.02571 2.08751 A52 1.86786 -0.00032 0.00000 -0.00427 -0.00366 1.86421 A53 2.28952 0.00288 0.00000 0.00963 0.00930 2.29882 A54 2.12563 -0.00260 0.00000 -0.00516 -0.00550 2.12013 A55 1.91985 0.00301 0.00000 0.00113 0.00086 1.92072 D1 -1.37175 -0.00072 0.00000 -0.00126 -0.00078 -1.37253 D2 -3.03693 0.00341 0.00000 -0.02794 -0.02779 -3.06472 D3 0.71094 -0.00067 0.00000 0.00272 0.00280 0.71374 D4 0.82557 -0.00062 0.00000 -0.02133 -0.02108 0.80449 D5 -0.83961 0.00351 0.00000 -0.04801 -0.04809 -0.88770 D6 2.90826 -0.00057 0.00000 -0.01735 -0.01751 2.89076 D7 2.85999 -0.00117 0.00000 -0.01815 -0.01783 2.84215 D8 1.19481 0.00297 0.00000 -0.04483 -0.04485 1.14996 D9 -1.34051 -0.00112 0.00000 -0.01416 -0.01426 -1.35477 D10 0.10429 -0.00081 0.00000 0.03986 0.03973 0.14402 D11 2.27117 0.00035 0.00000 0.05180 0.05155 2.32273 D12 -1.98615 -0.00022 0.00000 0.05201 0.05180 -1.93435 D13 -2.09706 -0.00083 0.00000 0.05845 0.05851 -2.03855 D14 0.06982 0.00033 0.00000 0.07039 0.07033 0.14015 D15 2.09568 -0.00024 0.00000 0.07060 0.07058 2.16626 D16 2.16728 0.00022 0.00000 0.05200 0.05201 2.21929 D17 -1.94903 0.00138 0.00000 0.06394 0.06383 -1.88520 D18 0.07683 0.00082 0.00000 0.06415 0.06408 0.14091 D19 -1.06601 -0.00148 0.00000 0.07231 0.07206 -0.99395 D20 1.21918 -0.00062 0.00000 0.06094 0.06081 1.27999 D21 3.00807 -0.00209 0.00000 0.04889 0.04919 3.05727 D22 1.01374 -0.00136 0.00000 0.06524 0.06482 1.07855 D23 -2.98425 -0.00050 0.00000 0.05388 0.05356 -2.93069 D24 -1.19536 -0.00197 0.00000 0.04183 0.04195 -1.15341 D25 3.10767 -0.00146 0.00000 0.07820 0.07828 -3.09724 D26 -0.89032 -0.00060 0.00000 0.06683 0.06702 -0.82330 D27 0.89857 -0.00207 0.00000 0.05478 0.05540 0.95397 D28 -0.81704 0.00232 0.00000 -0.04630 -0.04628 -0.86332 D29 -2.96973 0.00095 0.00000 -0.04303 -0.04293 -3.01265 D30 1.29852 0.00048 0.00000 -0.04450 -0.04445 1.25407 D31 1.04954 0.00166 0.00000 -0.05973 -0.06007 0.98946 D32 -1.10315 0.00030 0.00000 -0.05647 -0.05672 -1.15988 D33 -3.11809 -0.00018 0.00000 -0.05794 -0.05824 3.10685 D34 2.91038 -0.00134 0.00000 -0.01630 -0.01650 2.89388 D35 0.75769 -0.00270 0.00000 -0.01304 -0.01314 0.74455 D36 -1.25725 -0.00318 0.00000 -0.01451 -0.01466 -1.27191 D37 1.16838 0.00146 0.00000 -0.02653 -0.02724 1.14114 D38 -0.99331 -0.00011 0.00000 -0.03651 -0.03686 -1.03018 D39 -3.02488 0.00016 0.00000 -0.02744 -0.02778 -3.05266 D40 2.81732 -0.00285 0.00000 0.03236 0.03163 2.84895 D41 0.65563 -0.00443 0.00000 0.02238 0.02201 0.67763 D42 -1.37594 -0.00415 0.00000 0.03145 0.03109 -1.34485 D43 -0.85255 0.00358 0.00000 -0.03591 -0.03604 -0.88859 D44 -3.01424 0.00201 0.00000 -0.04590 -0.04567 -3.05991 D45 1.23737 0.00228 0.00000 -0.03682 -0.03658 1.20079 D46 -1.03522 0.00030 0.00000 0.05836 0.05862 -0.97660 D47 1.23139 0.00268 0.00000 0.04205 0.04206 1.27345 D48 -2.88215 -0.00003 0.00000 0.04608 0.04556 -2.83659 D49 -3.13951 0.00072 0.00000 0.06216 0.06188 -3.07763 D50 -0.87291 0.00310 0.00000 0.04586 0.04533 -0.82758 D51 1.29674 0.00039 0.00000 0.04989 0.04883 1.34557 D52 1.08934 -0.00084 0.00000 0.05752 0.05753 1.14687 D53 -2.92724 0.00154 0.00000 0.04121 0.04097 -2.88626 D54 -0.75759 -0.00117 0.00000 0.04524 0.04447 -0.71312 D55 2.97356 -0.00194 0.00000 -0.01058 -0.01079 2.96276 D56 -1.28638 -0.00251 0.00000 -0.02285 -0.02295 -1.30934 D57 0.75144 -0.00195 0.00000 -0.00745 -0.00770 0.74374 D58 1.08193 -0.00016 0.00000 -0.04478 -0.04484 1.03709 D59 3.10518 -0.00073 0.00000 -0.05705 -0.05700 3.04818 D60 -1.14019 -0.00017 0.00000 -0.04165 -0.04175 -1.18194 D61 -0.67260 0.00338 0.00000 -0.07701 -0.07726 -0.74985 D62 1.35065 0.00281 0.00000 -0.08928 -0.08942 1.26123 D63 -2.89472 0.00337 0.00000 -0.07388 -0.07416 -2.96888 D64 -0.07249 -0.00072 0.00000 -0.04691 -0.04778 -0.12027 D65 -2.14744 0.00497 0.00000 -0.02103 -0.02139 -2.16884 D66 1.05168 0.00780 0.00000 0.03026 0.02997 1.08166 D67 1.84091 -0.00336 0.00000 -0.07628 -0.07679 1.76412 D68 -0.23404 0.00233 0.00000 -0.05040 -0.05040 -0.28444 D69 2.96508 0.00516 0.00000 0.00088 0.00096 2.96605 D70 -1.17298 -0.00871 0.00000 -0.06868 -0.06906 -1.24204 D71 3.03525 -0.00302 0.00000 -0.04279 -0.04267 2.99258 D72 -0.04881 -0.00019 0.00000 0.00849 0.00869 -0.04012 D73 -1.72501 -0.00005 0.00000 -0.01382 -0.01308 -1.73809 D74 1.68662 0.00008 0.00000 0.01241 0.01311 1.69973 D75 -2.99023 -0.00394 0.00000 0.00704 0.00711 -2.98312 D76 0.42141 -0.00381 0.00000 0.03326 0.03330 0.45471 D77 0.02976 0.00115 0.00000 -0.00145 -0.00162 0.02814 D78 -2.84178 0.00128 0.00000 0.02478 0.02457 -2.81722 D79 1.62913 0.00258 0.00000 0.01434 0.01429 1.64342 D80 -1.53242 -0.00002 0.00000 0.02595 0.02599 -1.50643 D81 0.04991 -0.00089 0.00000 -0.01228 -0.01244 0.03747 D82 -3.11164 -0.00349 0.00000 -0.00067 -0.00074 -3.11238 D83 -3.03071 0.00169 0.00000 0.04212 0.04203 -2.98868 D84 0.09093 -0.00091 0.00000 0.05373 0.05373 0.14466 D85 0.08236 -0.00029 0.00000 0.03966 0.03922 0.12158 D86 2.21943 0.00097 0.00000 0.03784 0.03755 2.25698 D87 -2.03158 0.00027 0.00000 0.04438 0.04419 -1.98739 D88 -2.12780 -0.00043 0.00000 0.04120 0.04096 -2.08684 D89 0.00927 0.00083 0.00000 0.03937 0.03929 0.04856 D90 2.04145 0.00013 0.00000 0.04592 0.04592 2.08737 D91 2.10928 0.00028 0.00000 0.03766 0.03738 2.14667 D92 -2.03683 0.00154 0.00000 0.03584 0.03571 -2.00112 D93 -0.00465 0.00084 0.00000 0.04238 0.04235 0.03769 D94 0.00284 -0.00183 0.00000 -0.00693 -0.00680 -0.00396 D95 2.91112 -0.00089 0.00000 -0.02223 -0.02156 2.88956 D96 -0.03128 0.00163 0.00000 0.01215 0.01206 -0.01922 D97 3.12799 0.00386 0.00000 0.00166 0.00161 3.12960 Item Value Threshold Converged? Maximum Force 0.045719 0.000450 NO RMS Force 0.004330 0.000300 NO Maximum Displacement 0.207447 0.001800 NO RMS Displacement 0.045115 0.001200 NO Predicted change in Energy=-3.049079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131188 -1.201961 -0.010139 2 6 0 0.328232 -1.260199 0.311074 3 6 0 -0.679639 1.322338 0.308370 4 6 0 -1.722204 0.282349 0.102462 5 1 0 -1.337005 -1.625664 -0.997881 6 1 0 -1.668383 -1.828476 0.719167 7 1 0 -2.330857 0.510990 -0.777335 8 1 0 -2.401024 0.321777 0.972305 9 6 0 1.052115 -0.252205 -2.293377 10 1 0 0.529362 -1.053483 -2.798995 11 6 0 0.758768 1.058400 -2.345846 12 1 0 0.117600 1.491764 -3.101702 13 1 0 -0.921418 2.367331 0.127122 14 1 0 0.844817 -2.207724 0.194597 15 6 0 0.282016 1.074954 1.405857 16 1 0 1.110560 1.787174 1.370652 17 1 0 -0.277544 1.282182 2.335672 18 6 0 0.785397 -0.429682 1.461237 19 1 0 1.878433 -0.460111 1.503136 20 1 0 0.418927 -0.897092 2.389458 21 6 0 2.109135 -0.473611 -1.272908 22 6 0 1.559860 1.760122 -1.331984 23 8 0 2.369180 0.800400 -0.721701 24 8 0 2.880325 -1.381116 -1.068656 25 8 0 1.606306 2.946711 -1.000073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495485 0.000000 3 C 2.584073 2.772240 0.000000 4 C 1.601611 2.574347 1.486915 0.000000 5 H 1.094312 2.149405 3.290766 2.235989 0.000000 6 H 1.101357 2.115644 3.327761 2.199728 1.760454 7 H 2.227554 3.375277 2.136249 1.093973 2.366785 8 H 2.213473 3.223153 2.098833 1.104074 2.967541 9 C 3.298791 2.885000 3.499606 3.704408 3.045093 10 H 3.249183 3.123414 4.094133 3.907998 2.656074 11 C 3.759880 3.552533 3.030436 3.570951 3.662441 12 H 4.286420 4.389158 3.506121 3.887703 4.032406 13 H 3.578085 3.841151 1.087804 2.233610 4.169215 14 H 2.226673 1.085463 3.846850 3.577507 2.553654 15 C 3.030929 2.579462 1.480020 2.518722 3.961379 16 H 3.983333 3.319823 2.132916 3.449255 4.821617 17 H 3.521719 3.306004 2.067184 2.841468 4.548693 18 C 2.536663 1.490515 2.558322 2.939613 3.461535 19 H 3.449371 2.112883 3.338911 3.934174 4.237056 20 H 2.872954 2.111813 3.234756 3.347518 3.884351 21 C 3.553136 2.509848 3.674662 4.140324 3.644002 22 C 4.214611 3.652244 2.810298 3.874712 4.468445 23 O 4.094917 3.078662 3.260179 4.205597 4.438228 24 O 4.152685 2.903697 4.677415 5.032088 4.225008 25 O 5.068069 4.588101 3.094536 4.403792 5.437803 6 7 8 9 10 6 H 0.000000 7 H 2.855081 0.000000 8 H 2.285701 1.761240 0.000000 9 C 4.354441 3.784884 4.787307 0.000000 10 H 4.219972 3.836083 4.970031 1.082112 0.000000 11 C 4.859981 3.507943 4.640801 1.344057 2.172100 12 H 5.367753 3.515614 4.930505 2.137319 2.596048 13 H 4.302705 2.500113 2.662304 4.076226 4.729576 14 H 2.595222 4.291965 4.187922 3.171285 3.223877 15 C 3.564478 3.451302 2.820274 4.004839 4.719344 16 H 4.606504 4.252746 3.825871 4.193756 5.078688 17 H 3.771434 3.808102 2.700058 5.054744 5.698353 18 C 2.920330 3.950583 3.310140 3.768258 4.313266 19 H 3.881614 4.884844 4.382566 3.890956 4.547572 20 H 2.830938 4.424091 3.383207 4.769251 5.191984 21 C 4.480364 4.574774 5.100506 1.485824 2.271756 22 C 5.244693 4.123790 4.802831 2.287257 3.336228 23 O 5.028817 4.709267 5.084642 2.304952 3.337208 24 O 4.907870 5.551698 5.912531 2.473204 2.937421 25 O 6.040015 4.635040 5.180661 3.494685 4.516357 11 12 13 14 15 11 C 0.000000 12 H 1.081767 0.000000 13 H 3.263724 3.503067 0.000000 14 H 4.138699 5.008059 4.904617 0.000000 15 C 3.781910 4.529774 2.180288 3.543991 0.000000 16 H 3.803581 4.590772 2.451914 4.172881 1.093152 17 H 4.800066 5.455740 2.543583 4.245391 1.104811 18 C 4.087662 4.995831 3.537847 2.183882 1.587573 19 H 4.286512 5.302347 4.210345 2.415530 2.216852 20 H 5.134447 5.995855 4.191795 2.591631 2.207981 21 C 2.306891 3.342664 4.383525 2.599851 3.593355 22 C 1.470401 2.298702 2.941841 4.311096 3.098083 23 O 2.301703 3.348433 3.742166 3.494581 2.993015 24 O 3.476127 4.474301 5.471196 2.534243 4.348184 25 O 2.468835 2.958033 2.827655 5.345588 3.323510 16 17 18 19 20 16 H 0.000000 17 H 1.764401 0.000000 18 C 2.242406 2.196579 0.000000 19 H 2.378543 2.894294 1.094262 0.000000 20 H 2.953236 2.288493 1.101982 1.762577 0.000000 21 C 3.618938 4.669143 3.038053 2.785646 4.055745 22 C 2.739862 4.129913 3.632785 3.615083 4.712923 23 O 2.633588 4.072443 2.964235 2.603770 4.045278 24 O 4.372682 5.353013 3.419695 2.909665 4.272156 25 O 2.685261 4.176929 4.258165 4.236336 5.260571 21 22 23 24 25 21 C 0.000000 22 C 2.301034 0.000000 23 O 1.412287 1.395891 0.000000 24 O 1.208312 3.417653 2.267302 0.000000 25 O 3.467835 1.233010 2.294802 4.511975 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.076864 -0.881562 -0.938327 2 6 0 -1.169960 -1.345794 0.156427 3 6 0 -1.259374 1.414845 -0.080622 4 6 0 -2.204776 0.714112 -0.989525 5 1 0 -1.760161 -1.274924 -1.909144 6 1 0 -3.082253 -1.288364 -0.746780 7 1 0 -2.087947 1.066496 -2.018579 8 1 0 -3.226682 0.991704 -0.677068 9 6 0 1.187673 -0.720493 -1.384285 10 1 0 0.878443 -1.358916 -2.201450 11 6 0 1.338795 0.614576 -1.419513 12 1 0 1.411158 1.178103 -2.340068 13 1 0 -1.062366 2.474815 -0.225429 14 1 0 -0.955737 -2.407091 0.233810 15 6 0 -1.240930 0.952572 1.325232 16 1 0 -0.401867 1.390529 1.872177 17 1 0 -2.163442 1.358767 1.777540 18 6 0 -1.284571 -0.628826 1.458140 19 1 0 -0.484285 -0.973632 2.120001 20 1 0 -2.235865 -0.923498 1.929917 21 6 0 1.331200 -1.189436 0.018272 22 6 0 1.533219 1.101815 -0.045877 23 8 0 1.537171 -0.020685 0.783877 24 8 0 1.560120 -2.270821 0.506352 25 8 0 1.683277 2.238399 0.407965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0629664 0.8388488 0.6799464 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 834.8059107692 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.008940 -0.018345 0.006589 Ang= 2.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.768827900 A.U. after 15 cycles NFock= 15 Conv=0.85D-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 0.003632110 0.007373910 -0.001105795 2 6 -0.008270772 -0.009578971 0.009172999 3 6 -0.014948249 0.008531248 0.013631404 4 6 0.003940880 -0.001373500 -0.009293898 5 1 -0.000327050 -0.001617781 0.000871831 6 1 -0.001409282 0.000568077 0.000025445 7 1 -0.001568597 0.000759886 0.001132234 8 1 0.000511577 -0.001248626 0.000357213 9 6 0.000484456 -0.029949210 0.025338970 10 1 0.007022453 -0.001639936 -0.005042056 11 6 -0.010980417 0.014688837 0.004942628 12 1 -0.002477383 0.008360249 0.006176146 13 1 0.004385985 -0.002109917 -0.012274296 14 1 0.002303326 0.002905102 -0.010150924 15 6 0.001515147 -0.003379784 -0.006012429 16 1 -0.000301730 0.000735017 -0.000113307 17 1 0.001225943 -0.000541700 0.000748241 18 6 0.007736147 0.000066397 -0.005707811 19 1 -0.000299287 -0.000722194 0.002441283 20 1 -0.001504598 0.001237452 0.000462458 21 6 0.004150015 0.004373838 -0.016404485 22 6 0.004887238 0.032471998 0.007617141 23 8 -0.003867403 0.008835213 0.001154650 24 8 0.002549833 -0.009050257 0.002460441 25 8 0.001609655 -0.029695348 -0.010428081 ------------------------------------------------------------------- Cartesian Forces: Max 0.032471998 RMS 0.008998806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031327557 RMS 0.003967300 Search for a saddle point. Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00922 -0.00393 0.00020 0.00194 0.00634 Eigenvalues --- 0.00961 0.00982 0.01508 0.01719 0.02111 Eigenvalues --- 0.02416 0.02930 0.03049 0.03472 0.03778 Eigenvalues --- 0.03913 0.04178 0.04386 0.04527 0.04617 Eigenvalues --- 0.04791 0.04885 0.05212 0.05433 0.05816 Eigenvalues --- 0.05967 0.06331 0.06516 0.06595 0.06942 Eigenvalues --- 0.07560 0.07766 0.08175 0.08999 0.09512 Eigenvalues --- 0.10033 0.10687 0.11265 0.12649 0.13481 Eigenvalues --- 0.15782 0.17288 0.17853 0.19493 0.23761 Eigenvalues --- 0.24255 0.24983 0.25459 0.27624 0.28004 Eigenvalues --- 0.28202 0.28260 0.28329 0.28443 0.28757 Eigenvalues --- 0.29184 0.29287 0.29339 0.29505 0.29593 Eigenvalues --- 0.30038 0.30222 0.31176 0.33647 0.35634 Eigenvalues --- 0.42921 0.47296 0.62763 4.61007 Eigenvectors required to have negative eigenvalues: R9 D2 D5 D62 D8 1 -0.31635 0.21877 0.21085 0.20692 0.19566 D61 D63 D66 D42 A16 1 0.18475 0.18331 0.18134 -0.17197 -0.17039 RFO step: Lambda0=2.505868213D-02 Lambda=-1.25017688D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.07461844 RMS(Int)= 0.00430623 Iteration 2 RMS(Cart)= 0.00455024 RMS(Int)= 0.00147150 Iteration 3 RMS(Cart)= 0.00001565 RMS(Int)= 0.00147141 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00147141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82606 0.00078 0.00000 0.02760 0.02666 2.85272 R2 3.02661 0.00148 0.00000 -0.01084 -0.01112 3.01548 R3 2.06795 -0.00010 0.00000 -0.00170 -0.00170 2.06625 R4 2.08126 0.00038 0.00000 -0.00133 -0.00133 2.07993 R5 5.45186 -0.00626 0.00000 -0.11476 -0.11528 5.33658 R6 2.05123 -0.00035 0.00000 0.00219 0.00219 2.05342 R7 2.81666 -0.00038 0.00000 -0.00721 -0.00792 2.80875 R8 2.80986 -0.00049 0.00000 0.00341 0.00400 2.81387 R9 5.72669 -0.00801 0.00000 0.00444 0.00557 5.73226 R10 2.05565 -0.00095 0.00000 0.00332 0.00332 2.05897 R11 2.79683 0.00072 0.00000 0.01479 0.01475 2.81158 R12 2.06731 0.00013 0.00000 -0.00018 -0.00018 2.06713 R13 2.08640 -0.00008 0.00000 0.00353 0.00353 2.08992 R14 2.04489 0.00018 0.00000 -0.00111 -0.00111 2.04378 R15 2.53990 0.02511 0.00000 0.01429 0.01509 2.55499 R16 2.80780 -0.00488 0.00000 0.00576 0.00573 2.81353 R17 2.04424 0.00050 0.00000 -0.00093 -0.00093 2.04332 R18 2.77865 0.00013 0.00000 0.01020 0.01026 2.78892 R19 2.06576 0.00025 0.00000 0.00383 0.00383 2.06958 R20 2.08779 -0.00009 0.00000 0.00083 0.00083 2.08862 R21 3.00008 0.00249 0.00000 -0.04331 -0.04387 2.95621 R22 2.06786 -0.00019 0.00000 0.00100 0.00100 2.06885 R23 2.08245 0.00037 0.00000 0.00333 0.00333 2.08577 R24 2.66884 0.00968 0.00000 0.00019 0.00013 2.66896 R25 2.28338 0.00885 0.00000 -0.00322 -0.00322 2.28016 R26 2.63785 -0.00124 0.00000 -0.00520 -0.00521 2.63264 R27 2.33005 -0.03133 0.00000 0.03819 0.03819 2.36824 A1 1.96179 0.00303 0.00000 -0.02817 -0.03193 1.92985 A2 1.94157 -0.00123 0.00000 -0.00215 -0.00173 1.93984 A3 1.88768 0.00006 0.00000 0.00918 0.01097 1.89866 A4 1.93145 -0.00036 0.00000 0.00181 0.00247 1.93392 A5 1.87617 -0.00165 0.00000 0.01802 0.01939 1.89556 A6 1.86054 -0.00002 0.00000 0.00410 0.00344 1.86398 A7 1.60816 -0.00078 0.00000 -0.06599 -0.06569 1.54247 A8 2.06619 0.00125 0.00000 -0.03748 -0.03698 2.02921 A9 2.03014 -0.00065 0.00000 -0.00546 -0.00535 2.02479 A10 1.65962 -0.00316 0.00000 0.10161 0.10162 1.76124 A11 2.00973 -0.00021 0.00000 0.09204 0.09041 2.10014 A12 2.00780 0.00202 0.00000 -0.03879 -0.04770 1.96010 A13 1.72197 -0.00005 0.00000 0.00765 0.00802 1.72999 A14 2.08631 0.00066 0.00000 0.00102 -0.00441 2.08190 A15 2.02791 -0.00045 0.00000 -0.01912 -0.02087 2.00705 A16 1.61404 -0.00356 0.00000 0.13500 0.13609 1.75013 A17 1.90340 -0.00193 0.00000 -0.01681 -0.01802 1.88538 A18 2.01367 0.00302 0.00000 -0.05264 -0.05385 1.95982 A19 1.98144 -0.00007 0.00000 0.00724 0.00457 1.98601 A20 1.92033 0.00135 0.00000 -0.00377 -0.00364 1.91669 A21 1.89164 -0.00153 0.00000 0.01516 0.01664 1.90828 A22 1.93402 0.00006 0.00000 0.00510 0.00653 1.94055 A23 1.87236 0.00037 0.00000 -0.02088 -0.02071 1.85166 A24 1.85883 -0.00028 0.00000 -0.00367 -0.00408 1.85475 A25 1.61269 -0.00102 0.00000 0.02943 0.03032 1.64301 A26 1.89777 -0.00283 0.00000 0.02377 0.02209 1.91985 A27 1.05460 0.00834 0.00000 -0.05921 -0.05876 0.99584 A28 2.21226 0.00146 0.00000 -0.00559 -0.00650 2.20576 A29 2.15824 0.00129 0.00000 0.00234 0.00279 2.16104 A30 1.90433 -0.00215 0.00000 0.00330 0.00371 1.90803 A31 1.72575 0.00046 0.00000 -0.03059 -0.03102 1.69473 A32 1.87105 -0.00667 0.00000 0.02343 0.02315 1.89420 A33 1.17355 0.00736 0.00000 -0.00759 -0.00710 1.16645 A34 2.14990 0.00515 0.00000 -0.00650 -0.00599 2.14391 A35 1.89603 -0.00095 0.00000 -0.00752 -0.00802 1.88801 A36 2.23129 -0.00440 0.00000 0.01558 0.01546 2.24675 A37 1.93874 -0.00115 0.00000 -0.02376 -0.02328 1.91546 A38 1.83759 -0.00028 0.00000 -0.01855 -0.01704 1.82055 A39 1.97176 0.00305 0.00000 0.01031 0.00659 1.97835 A40 1.86374 0.00025 0.00000 -0.01115 -0.01236 1.85139 A41 1.95875 -0.00046 0.00000 0.00983 0.01129 1.97003 A42 1.88494 -0.00158 0.00000 0.03223 0.03293 1.91787 A43 1.98660 -0.00051 0.00000 -0.01550 -0.02038 1.96622 A44 1.89697 0.00051 0.00000 0.00269 0.00486 1.90183 A45 1.88772 0.00099 0.00000 -0.01174 -0.01086 1.87685 A46 1.92241 0.00128 0.00000 -0.00591 -0.00520 1.91721 A47 1.90279 -0.00194 0.00000 0.02824 0.03019 1.93298 A48 1.86308 -0.00033 0.00000 0.00321 0.00243 1.86551 A49 1.83861 -0.00118 0.00000 -0.00479 -0.00522 1.83339 A50 2.32137 -0.00097 0.00000 -0.01223 -0.01301 2.30836 A51 2.08751 0.00249 0.00000 0.00008 -0.00075 2.08675 A52 1.86421 -0.00123 0.00000 0.00080 0.00086 1.86507 A53 2.29882 0.00118 0.00000 -0.02518 -0.02567 2.27315 A54 2.12013 0.00004 0.00000 0.02471 0.02414 2.14427 A55 1.92072 0.00552 0.00000 0.00814 0.00852 1.92924 D1 -1.37253 -0.00087 0.00000 -0.11052 -0.10903 -1.48156 D2 -3.06472 0.00303 0.00000 -0.18638 -0.18612 3.03234 D3 0.71374 -0.00179 0.00000 -0.04428 -0.04419 0.66955 D4 0.80449 0.00001 0.00000 -0.13116 -0.13056 0.67392 D5 -0.88770 0.00392 0.00000 -0.20702 -0.20766 -1.09536 D6 2.89076 -0.00091 0.00000 -0.06493 -0.06572 2.82503 D7 2.84215 -0.00067 0.00000 -0.12189 -0.12073 2.72142 D8 1.14996 0.00323 0.00000 -0.19776 -0.19782 0.95214 D9 -1.35477 -0.00159 0.00000 -0.05566 -0.05589 -1.41065 D10 0.14402 -0.00066 0.00000 0.13193 0.13081 0.27483 D11 2.32273 0.00042 0.00000 0.14113 0.14001 2.46274 D12 -1.93435 -0.00004 0.00000 0.14328 0.14259 -1.79176 D13 -2.03855 -0.00104 0.00000 0.15449 0.15448 -1.88407 D14 0.14015 0.00004 0.00000 0.16369 0.16369 0.30384 D15 2.16626 -0.00042 0.00000 0.16585 0.16627 2.33253 D16 2.21929 0.00012 0.00000 0.13829 0.13762 2.35690 D17 -1.88520 0.00121 0.00000 0.14749 0.14682 -1.73837 D18 0.14091 0.00075 0.00000 0.14964 0.14940 0.29032 D19 -0.99395 -0.00256 0.00000 0.05824 0.05735 -0.93660 D20 1.27999 -0.00240 0.00000 0.07430 0.07395 1.35394 D21 3.05727 -0.00158 0.00000 0.05260 0.05226 3.10952 D22 1.07855 -0.00168 0.00000 0.02169 0.01725 1.09581 D23 -2.93069 -0.00152 0.00000 0.03775 0.03386 -2.89684 D24 -1.15341 -0.00070 0.00000 0.01606 0.01216 -1.14125 D25 -3.09724 -0.00129 0.00000 0.07247 0.07577 -3.02147 D26 -0.82330 -0.00114 0.00000 0.08853 0.09237 -0.73093 D27 0.95397 -0.00032 0.00000 0.06683 0.07068 1.02466 D28 -0.86332 0.00349 0.00000 -0.11431 -0.11290 -0.97621 D29 -3.01265 0.00181 0.00000 -0.09795 -0.09590 -3.10855 D30 1.25407 0.00140 0.00000 -0.09690 -0.09551 1.15856 D31 0.98946 0.00194 0.00000 -0.14246 -0.14325 0.84621 D32 -1.15988 0.00025 0.00000 -0.12610 -0.12625 -1.28613 D33 3.10685 -0.00015 0.00000 -0.12504 -0.12586 2.98099 D34 2.89388 -0.00093 0.00000 0.02307 0.02042 2.91430 D35 0.74455 -0.00262 0.00000 0.03944 0.03742 0.78196 D36 -1.27191 -0.00303 0.00000 0.04049 0.03781 -1.23411 D37 1.14114 0.00174 0.00000 -0.08832 -0.09031 1.05084 D38 -1.03018 -0.00005 0.00000 -0.09283 -0.09415 -1.12433 D39 -3.05266 0.00004 0.00000 -0.07918 -0.08090 -3.13356 D40 2.84895 -0.00231 0.00000 0.07474 0.07440 2.92336 D41 0.67763 -0.00410 0.00000 0.07023 0.07056 0.74820 D42 -1.34485 -0.00401 0.00000 0.08388 0.08381 -1.26104 D43 -0.88859 0.00426 0.00000 -0.06522 -0.06551 -0.95409 D44 -3.05991 0.00247 0.00000 -0.06972 -0.06935 -3.12926 D45 1.20079 0.00256 0.00000 -0.05607 -0.05610 1.14469 D46 -0.97660 0.00001 0.00000 0.04632 0.04752 -0.92908 D47 1.27345 0.00310 0.00000 0.03344 0.03455 1.30800 D48 -2.83659 0.00094 0.00000 0.04279 0.04395 -2.79264 D49 -3.07763 0.00005 0.00000 0.01694 0.01609 -3.06154 D50 -0.82758 0.00315 0.00000 0.00407 0.00313 -0.82445 D51 1.34557 0.00098 0.00000 0.01342 0.01253 1.35809 D52 1.14687 -0.00129 0.00000 0.02197 0.02108 1.16795 D53 -2.88626 0.00180 0.00000 0.00910 0.00812 -2.87815 D54 -0.71312 -0.00036 0.00000 0.01845 0.01752 -0.69560 D55 2.96276 -0.00180 0.00000 -0.08767 -0.08928 2.87348 D56 -1.30934 -0.00223 0.00000 -0.12257 -0.12326 -1.43260 D57 0.74374 -0.00269 0.00000 -0.08968 -0.09060 0.65313 D58 1.03709 -0.00023 0.00000 -0.07568 -0.07668 0.96041 D59 3.04818 -0.00065 0.00000 -0.11057 -0.11067 2.93751 D60 -1.18194 -0.00111 0.00000 -0.07768 -0.07801 -1.25994 D61 -0.74985 0.00374 0.00000 -0.20383 -0.20332 -0.95317 D62 1.26123 0.00332 0.00000 -0.23873 -0.23730 1.02393 D63 -2.96888 0.00285 0.00000 -0.20583 -0.20465 3.10966 D64 -0.12027 -0.00029 0.00000 -0.03937 -0.03981 -0.16008 D65 -2.16884 0.00537 0.00000 -0.04151 -0.04178 -2.21062 D66 1.08166 0.00759 0.00000 -0.05687 -0.05682 1.02483 D67 1.76412 -0.00336 0.00000 0.01930 0.01863 1.78275 D68 -0.28444 0.00229 0.00000 0.01716 0.01666 -0.26778 D69 2.96605 0.00451 0.00000 0.00180 0.00162 2.96767 D70 -1.24204 -0.00821 0.00000 0.01855 0.01824 -1.22380 D71 2.99258 -0.00256 0.00000 0.01642 0.01628 3.00885 D72 -0.04012 -0.00034 0.00000 0.00105 0.00123 -0.03889 D73 -1.73809 0.00137 0.00000 -0.01991 -0.01876 -1.75685 D74 1.69973 -0.00039 0.00000 0.04825 0.04889 1.74863 D75 -2.98312 -0.00355 0.00000 -0.00790 -0.00758 -2.99070 D76 0.45471 -0.00531 0.00000 0.06026 0.06007 0.51478 D77 0.02814 0.00115 0.00000 -0.00793 -0.00809 0.02006 D78 -2.81722 -0.00061 0.00000 0.06023 0.05957 -2.75765 D79 1.64342 0.00248 0.00000 -0.02761 -0.02786 1.61556 D80 -1.50643 0.00058 0.00000 0.02094 0.02039 -1.48604 D81 0.03747 -0.00080 0.00000 0.00638 0.00626 0.04373 D82 -3.11238 -0.00270 0.00000 0.05492 0.05451 -3.05787 D83 -2.98868 0.00077 0.00000 -0.00802 -0.00808 -2.99676 D84 0.14466 -0.00113 0.00000 0.04053 0.04017 0.18483 D85 0.12158 0.00003 0.00000 0.16242 0.16075 0.28233 D86 2.25698 0.00131 0.00000 0.15040 0.14900 2.40597 D87 -1.98739 0.00050 0.00000 0.16742 0.16687 -1.82052 D88 -2.08684 -0.00053 0.00000 0.17815 0.17771 -1.90913 D89 0.04856 0.00074 0.00000 0.16614 0.16596 0.21452 D90 2.08737 -0.00006 0.00000 0.18316 0.18384 2.27121 D91 2.14667 0.00043 0.00000 0.16586 0.16478 2.31145 D92 -2.00112 0.00170 0.00000 0.15384 0.15303 -1.84809 D93 0.03769 0.00090 0.00000 0.17086 0.17091 0.20860 D94 -0.00396 -0.00175 0.00000 0.01217 0.01232 0.00836 D95 2.88956 -0.00088 0.00000 -0.04730 -0.04727 2.84229 D96 -0.01922 0.00144 0.00000 -0.01183 -0.01193 -0.03115 D97 3.12960 0.00310 0.00000 -0.05405 -0.05549 3.07411 Item Value Threshold Converged? Maximum Force 0.031328 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.333481 0.001800 NO RMS Displacement 0.075237 0.001200 NO Predicted change in Energy= 8.436189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072522 -1.195379 -0.091131 2 6 0 0.385230 -1.213888 0.300644 3 6 0 -0.672546 1.328526 0.296740 4 6 0 -1.693727 0.257983 0.128371 5 1 0 -1.207125 -1.523096 -1.125553 6 1 0 -1.618975 -1.910281 0.542697 7 1 0 -2.382884 0.493865 -0.687711 8 1 0 -2.297665 0.261984 1.054841 9 6 0 1.009481 -0.266999 -2.285603 10 1 0 0.471151 -1.057713 -2.790248 11 6 0 0.751828 1.057726 -2.367700 12 1 0 0.125176 1.486557 -3.137486 13 1 0 -0.981341 2.372219 0.246845 14 1 0 0.874259 -2.184168 0.288039 15 6 0 0.321268 1.085089 1.376878 16 1 0 1.173824 1.761559 1.254620 17 1 0 -0.194468 1.406413 2.300102 18 6 0 0.747991 -0.414875 1.500288 19 1 0 1.829158 -0.481914 1.658866 20 1 0 0.265978 -0.888047 2.373228 21 6 0 2.041718 -0.504182 -1.239217 22 6 0 1.560668 1.748288 -1.344480 23 8 0 2.332348 0.774443 -0.714435 24 8 0 2.810877 -1.414342 -1.049732 25 8 0 1.582073 2.955398 -1.008354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509592 0.000000 3 C 2.584670 2.753684 0.000000 4 C 1.595725 2.553065 1.489034 0.000000 5 H 1.093411 2.159917 3.231168 2.231894 0.000000 6 H 1.100652 2.135507 3.383208 2.208761 1.761417 7 H 2.219572 3.399370 2.142676 1.093877 2.375341 8 H 2.222191 3.153559 2.086443 1.105940 3.021574 9 C 3.164227 2.823998 3.470362 3.661996 2.799436 10 H 3.112413 3.096027 4.065916 3.864724 2.409233 11 C 3.686123 3.523448 3.033383 3.584788 3.470025 12 H 4.231730 4.379585 3.529198 3.934924 3.857579 13 H 3.584731 3.838042 1.089559 2.234171 4.136174 14 H 2.216174 1.086624 3.838190 3.547414 2.601426 15 C 3.049300 2.539225 1.487826 2.510593 3.924382 16 H 3.949759 3.222613 2.124649 3.428123 4.703520 17 H 3.641194 3.346619 2.061089 2.878035 4.619807 18 C 2.540879 1.486326 2.550667 2.880431 3.456252 19 H 3.462841 2.113169 3.375145 3.911596 4.249244 20 H 2.821187 2.101427 3.178966 3.192681 3.848998 21 C 3.390332 2.370403 3.617349 4.050277 3.406772 22 C 4.143640 3.586443 2.803042 3.870580 4.290754 23 O 3.982693 2.962282 3.218520 4.145640 4.239761 24 O 4.005952 2.783426 4.633632 4.947328 4.020189 25 O 5.011699 4.530878 3.071366 4.393069 5.277336 6 7 8 9 10 6 H 0.000000 7 H 2.806667 0.000000 8 H 2.332734 1.759977 0.000000 9 C 4.196241 3.826266 4.730286 0.000000 10 H 4.025422 3.869570 4.918603 1.081524 0.000000 11 C 4.785414 3.600934 4.652570 1.352044 2.175411 12 H 5.303237 3.643789 4.994532 2.140715 2.591059 13 H 4.339806 2.523079 2.615083 4.164389 4.806048 14 H 2.521127 4.328155 4.078326 3.212080 3.302612 15 C 3.665057 3.453188 2.764058 3.964284 4.688177 16 H 4.667866 4.246159 3.786803 4.083532 4.980261 17 H 4.014743 3.814307 2.698857 5.027773 5.694439 18 C 2.959012 3.926261 3.151599 3.797791 4.347250 19 H 3.895600 4.919336 4.236614 4.034464 4.687253 20 H 2.819372 4.277323 3.103704 4.758487 5.170335 21 C 4.307321 4.569175 4.967893 1.488856 2.275692 22 C 5.201605 4.190051 4.780437 2.291485 3.339302 23 O 4.939745 4.723648 4.982968 2.302857 3.336143 24 O 4.733432 5.545039 5.773777 2.467549 2.937838 25 O 6.027214 4.677910 5.153991 3.513271 4.529278 11 12 13 14 15 11 C 0.000000 12 H 1.081277 0.000000 13 H 3.401119 3.669124 0.000000 14 H 4.192591 5.076374 4.919919 0.000000 15 C 3.769349 4.536420 2.151852 3.489901 0.000000 16 H 3.714116 4.523923 2.456268 4.073423 1.095176 17 H 4.775504 5.447565 2.401628 4.252393 1.105249 18 C 4.138829 5.050969 3.511353 2.148462 1.564357 19 H 4.443463 5.457419 4.247209 2.385093 2.192886 20 H 5.147667 6.002211 4.087376 2.529416 2.211116 21 C 2.318803 3.352551 4.429554 2.553004 3.511365 22 C 1.475831 2.311712 3.063236 4.312828 3.062962 23 O 2.304686 3.354086 3.802299 3.447369 2.917967 24 O 3.476757 4.470673 5.513626 2.476440 4.281792 25 O 2.477557 2.968711 2.913196 5.347596 3.282837 16 17 18 19 20 16 H 0.000000 17 H 1.758234 0.000000 18 C 2.231267 2.201141 0.000000 19 H 2.371929 2.841131 1.094790 0.000000 20 H 3.015938 2.341347 1.103744 1.766010 0.000000 21 C 3.479374 4.601922 3.030940 2.905953 4.043558 22 C 2.627763 4.059601 3.665027 3.750463 4.737914 23 O 2.488725 3.983920 2.971475 2.732066 4.070309 24 O 4.251626 5.311323 3.428854 3.028151 4.297691 25 O 2.590940 4.062184 4.283424 4.357778 5.285761 21 22 23 24 25 21 C 0.000000 22 C 2.305669 0.000000 23 O 1.412354 1.393134 0.000000 24 O 1.206607 3.413521 2.265434 0.000000 25 O 3.497609 1.253217 2.325053 4.539417 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -1.973786 -0.867305 -0.993414 2 6 0 -1.136343 -1.288844 0.189744 3 6 0 -1.205126 1.445132 -0.131837 4 6 0 -2.160437 0.717355 -1.012145 5 1 0 -1.535474 -1.217853 -1.931788 6 1 0 -2.965826 -1.336833 -0.910746 7 1 0 -2.108311 1.084786 -2.041147 8 1 0 -3.171643 0.971361 -0.643299 9 6 0 1.167817 -0.770266 -1.358443 10 1 0 0.854028 -1.400995 -2.179060 11 6 0 1.398452 0.560852 -1.412791 12 1 0 1.522885 1.096833 -2.343598 13 1 0 -1.110903 2.526467 -0.226577 14 1 0 -1.038205 -2.358697 0.352641 15 6 0 -1.194243 0.999958 1.287785 16 1 0 -0.297558 1.380763 1.788140 17 1 0 -2.049002 1.529461 1.746686 18 6 0 -1.373811 -0.545091 1.454498 19 1 0 -0.687265 -0.918512 2.221164 20 1 0 -2.395874 -0.785548 1.794821 21 6 0 1.229516 -1.223489 0.058411 22 6 0 1.568898 1.055245 -0.032718 23 8 0 1.484223 -0.053196 0.806931 24 8 0 1.429208 -2.304098 0.556716 25 8 0 1.718760 2.223228 0.396131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0602493 0.8609319 0.6949607 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 838.8734822248 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.21D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 0.008829 0.010500 0.012998 Ang= 2.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.756713061 A.U. after 18 cycles NFock= 18 Conv=0.54D-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 0.005985016 0.015077087 0.001926399 2 6 -0.011802743 -0.020222200 0.005371633 3 6 -0.017318813 0.005210723 0.023899678 4 6 0.000938646 -0.003667212 -0.013809550 5 1 -0.001006310 -0.001557120 0.001068799 6 1 -0.001142801 0.001147852 0.000413330 7 1 -0.001960342 0.000867687 0.001228818 8 1 0.000657086 -0.001434423 0.000073050 9 6 -0.000386193 -0.018048741 0.023060699 10 1 0.006641838 -0.002303797 -0.004512124 11 6 -0.006093617 0.004279846 0.008046362 12 1 -0.002017673 0.009438315 0.005890310 13 1 0.003155071 -0.000674369 -0.016899544 14 1 0.003245491 0.001705001 -0.012292663 15 6 0.003640321 0.001329770 -0.009031139 16 1 -0.000423301 0.000346027 0.001732040 17 1 0.001074732 -0.000858508 0.000752355 18 6 0.008881145 0.003387481 -0.002213861 19 1 -0.000727609 -0.000934717 0.002190104 20 1 -0.000813945 0.002188540 0.000821324 21 6 -0.004115037 0.002544439 -0.018667946 22 6 -0.000960634 0.050577668 0.011533442 23 8 -0.002810746 0.020663277 0.002322673 24 8 0.011012274 -0.014422294 0.002551341 25 8 0.006348145 -0.054640330 -0.015455529 ------------------------------------------------------------------- Cartesian Forces: Max 0.054640330 RMS 0.012063148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056671260 RMS 0.005640897 Search for a saddle point. Step number 23 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01147 -0.00334 0.00017 0.00544 0.00684 Eigenvalues --- 0.00977 0.01037 0.01535 0.01742 0.02299 Eigenvalues --- 0.02419 0.02938 0.03045 0.03471 0.03791 Eigenvalues --- 0.03927 0.04201 0.04395 0.04550 0.04629 Eigenvalues --- 0.04818 0.04886 0.05261 0.05431 0.05812 Eigenvalues --- 0.05978 0.06332 0.06535 0.06615 0.06928 Eigenvalues --- 0.07548 0.07780 0.08191 0.08978 0.09510 Eigenvalues --- 0.09988 0.10689 0.11236 0.12629 0.13491 Eigenvalues --- 0.15764 0.17273 0.17850 0.19422 0.23848 Eigenvalues --- 0.24163 0.24786 0.25449 0.27382 0.28002 Eigenvalues --- 0.28172 0.28249 0.28309 0.28409 0.28757 Eigenvalues --- 0.29180 0.29300 0.29332 0.29493 0.29572 Eigenvalues --- 0.29915 0.30221 0.31146 0.33627 0.35876 Eigenvalues --- 0.42847 0.47430 0.62788 4.59753 Eigenvectors required to have negative eigenvalues: R9 R5 D92 D93 D86 1 -0.23714 -0.18524 0.18260 0.17536 0.17198 D89 D87 D91 D90 D70 1 0.16616 0.16474 0.16223 0.15892 -0.15604 RFO step: Lambda0=2.046108806D-02 Lambda=-3.42060734D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.06903689 RMS(Int)= 0.00377439 Iteration 2 RMS(Cart)= 0.00399225 RMS(Int)= 0.00131793 Iteration 3 RMS(Cart)= 0.00001296 RMS(Int)= 0.00131787 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00131787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85272 -0.00038 0.00000 -0.01633 -0.01613 2.83658 R2 3.01548 -0.00108 0.00000 0.01506 0.01444 3.02993 R3 2.06625 -0.00042 0.00000 -0.00170 -0.00170 2.06455 R4 2.07993 0.00006 0.00000 0.00265 0.00265 2.08258 R5 5.33658 -0.00571 0.00000 0.07629 0.07617 5.41275 R6 2.05342 0.00008 0.00000 -0.00361 -0.00361 2.04981 R7 2.80875 0.00543 0.00000 -0.01576 -0.01565 2.79310 R8 2.81387 0.00069 0.00000 0.00326 0.00252 2.81639 R9 5.73226 -0.00595 0.00000 -0.17234 -0.17167 5.56059 R10 2.05897 -0.00076 0.00000 -0.00474 -0.00474 2.05422 R11 2.81158 0.00172 0.00000 0.00702 0.00653 2.81811 R12 2.06713 0.00051 0.00000 0.00066 0.00066 2.06779 R13 2.08992 -0.00031 0.00000 -0.00389 -0.00389 2.08604 R14 2.04378 0.00048 0.00000 -0.00239 -0.00239 2.04140 R15 2.55499 0.01637 0.00000 -0.01622 -0.01517 2.53982 R16 2.81353 -0.00367 0.00000 -0.00960 -0.00961 2.80392 R17 2.04332 0.00071 0.00000 0.00263 0.00263 2.04594 R18 2.78892 -0.00229 0.00000 0.01279 0.01290 2.80181 R19 2.06958 -0.00031 0.00000 -0.00115 -0.00115 2.06843 R20 2.08862 -0.00012 0.00000 -0.00226 -0.00226 2.08636 R21 2.95621 0.00443 0.00000 0.02254 0.02221 2.97841 R22 2.06885 -0.00035 0.00000 -0.00040 -0.00040 2.06845 R23 2.08577 0.00007 0.00000 -0.00131 -0.00131 2.08446 R24 2.66896 0.01536 0.00000 0.00993 0.00978 2.67874 R25 2.28016 0.01830 0.00000 0.00945 0.00945 2.28961 R26 2.63264 -0.00662 0.00000 -0.00527 -0.00534 2.62730 R27 2.36824 -0.05667 0.00000 -0.05463 -0.05463 2.31361 A1 1.92985 0.00672 0.00000 0.01430 0.01287 1.94273 A2 1.93984 -0.00236 0.00000 -0.00056 -0.00070 1.93914 A3 1.89866 -0.00062 0.00000 0.00038 0.00135 1.90001 A4 1.93392 -0.00194 0.00000 0.00225 0.00311 1.93703 A5 1.89556 -0.00273 0.00000 -0.01626 -0.01633 1.87923 A6 1.86398 0.00067 0.00000 -0.00121 -0.00144 1.86254 A7 1.54247 0.00039 0.00000 0.00623 0.00782 1.55029 A8 2.02921 0.00253 0.00000 0.02876 0.02420 2.05342 A9 2.02479 -0.00277 0.00000 0.04036 0.03863 2.06343 A10 1.76124 -0.00375 0.00000 -0.11029 -0.10880 1.65244 A11 2.10014 -0.00187 0.00000 -0.05899 -0.06028 2.03986 A12 1.96010 0.00418 0.00000 0.05393 0.04559 2.00569 A13 1.72999 -0.00017 0.00000 -0.02584 -0.02505 1.70494 A14 2.08190 0.00001 0.00000 0.00398 0.00259 2.08450 A15 2.00705 0.00147 0.00000 -0.00797 -0.00877 1.99828 A16 1.75013 -0.00402 0.00000 -0.05946 -0.05941 1.69072 A17 1.88538 -0.00364 0.00000 0.06140 0.05991 1.94529 A18 1.95982 0.00384 0.00000 0.02191 0.02380 1.98363 A19 1.98601 -0.00155 0.00000 0.00154 -0.00068 1.98533 A20 1.91669 0.00139 0.00000 -0.00042 0.00022 1.91691 A21 1.90828 -0.00073 0.00000 -0.01302 -0.01238 1.89590 A22 1.94055 0.00122 0.00000 -0.00435 -0.00316 1.93740 A23 1.85166 0.00019 0.00000 0.01638 0.01655 1.86820 A24 1.85475 -0.00057 0.00000 -0.00003 -0.00038 1.85437 A25 1.64301 -0.00154 0.00000 -0.02421 -0.02391 1.61910 A26 1.91985 -0.00293 0.00000 -0.02092 -0.02222 1.89763 A27 0.99584 0.01001 0.00000 0.04801 0.04849 1.04433 A28 2.20576 0.00101 0.00000 -0.00372 -0.00447 2.20130 A29 2.16104 0.00152 0.00000 0.00278 0.00307 2.16411 A30 1.90803 -0.00184 0.00000 -0.00016 0.00026 1.90830 A31 1.69473 0.00247 0.00000 0.03559 0.03503 1.72976 A32 1.89420 -0.00813 0.00000 -0.01036 -0.01081 1.88338 A33 1.16645 0.00846 0.00000 0.01728 0.01776 1.18422 A34 2.14391 0.00406 0.00000 0.02263 0.02237 2.16629 A35 1.88801 0.00098 0.00000 0.00408 0.00324 1.89125 A36 2.24675 -0.00531 0.00000 -0.03178 -0.03211 2.21464 A37 1.91546 0.00040 0.00000 0.00904 0.01062 1.92608 A38 1.82055 -0.00038 0.00000 -0.01236 -0.01029 1.81026 A39 1.97835 0.00201 0.00000 0.02477 0.01956 1.99790 A40 1.85139 -0.00014 0.00000 0.01289 0.01197 1.86335 A41 1.97003 -0.00060 0.00000 -0.01787 -0.01683 1.95321 A42 1.91787 -0.00144 0.00000 -0.01697 -0.01524 1.90263 A43 1.96622 -0.00027 0.00000 0.00077 -0.00422 1.96200 A44 1.90183 -0.00001 0.00000 -0.01023 -0.00823 1.89360 A45 1.87685 0.00189 0.00000 0.02128 0.02240 1.89925 A46 1.91721 0.00187 0.00000 0.01264 0.01291 1.93012 A47 1.93298 -0.00301 0.00000 -0.02013 -0.01747 1.91551 A48 1.86551 -0.00046 0.00000 -0.00454 -0.00524 1.86027 A49 1.83339 -0.00293 0.00000 0.00562 0.00524 1.83863 A50 2.30836 0.00084 0.00000 0.00752 0.00682 2.31518 A51 2.08675 0.00202 0.00000 0.00609 0.00544 2.09219 A52 1.86507 0.00055 0.00000 -0.00224 -0.00201 1.86305 A53 2.27315 0.00556 0.00000 0.00779 0.00745 2.28060 A54 2.14427 -0.00597 0.00000 -0.00441 -0.00476 2.13951 A55 1.92924 0.00326 0.00000 -0.00634 -0.00612 1.92312 D1 -1.48156 0.00020 0.00000 0.09002 0.09033 -1.39123 D2 3.03234 0.00402 0.00000 0.20812 0.20739 -3.04345 D3 0.66955 -0.00252 0.00000 0.03731 0.03611 0.70566 D4 0.67392 0.00084 0.00000 0.10269 0.10315 0.77707 D5 -1.09536 0.00465 0.00000 0.22079 0.22021 -0.87516 D6 2.82503 -0.00188 0.00000 0.04998 0.04893 2.87396 D7 2.72142 -0.00011 0.00000 0.10112 0.10181 2.82323 D8 0.95214 0.00371 0.00000 0.21923 0.21887 1.17100 D9 -1.41065 -0.00283 0.00000 0.04842 0.04759 -1.36307 D10 0.27483 -0.00186 0.00000 -0.09252 -0.09350 0.18132 D11 2.46274 -0.00030 0.00000 -0.09747 -0.09803 2.36471 D12 -1.79176 -0.00061 0.00000 -0.10523 -0.10541 -1.89717 D13 -1.88407 -0.00222 0.00000 -0.10349 -0.10410 -1.98817 D14 0.30384 -0.00066 0.00000 -0.10845 -0.10862 0.19522 D15 2.33253 -0.00098 0.00000 -0.11620 -0.11601 2.21652 D16 2.35690 -0.00029 0.00000 -0.09359 -0.09442 2.26248 D17 -1.73837 0.00127 0.00000 -0.09854 -0.09894 -1.83732 D18 0.29032 0.00095 0.00000 -0.10630 -0.10633 0.18399 D19 -0.93660 -0.00418 0.00000 -0.01412 -0.01439 -0.95099 D20 1.35394 -0.00508 0.00000 -0.04031 -0.04014 1.31380 D21 3.10952 -0.00310 0.00000 -0.01617 -0.01603 3.09350 D22 1.09581 -0.00176 0.00000 0.00939 0.00659 1.10239 D23 -2.89684 -0.00266 0.00000 -0.01679 -0.01916 -2.91600 D24 -1.14125 -0.00068 0.00000 0.00734 0.00495 -1.13630 D25 -3.02147 -0.00057 0.00000 -0.04892 -0.04709 -3.06856 D26 -0.73093 -0.00147 0.00000 -0.07510 -0.07283 -0.80376 D27 1.02466 0.00051 0.00000 -0.05096 -0.04872 0.97593 D28 -0.97621 0.00498 0.00000 0.11891 0.11924 -0.85697 D29 -3.10855 0.00279 0.00000 0.10956 0.11146 -2.99709 D30 1.15856 0.00233 0.00000 0.10885 0.11004 1.26860 D31 0.84621 0.00226 0.00000 0.11805 0.11610 0.96232 D32 -1.28613 0.00007 0.00000 0.10870 0.10833 -1.17780 D33 2.98099 -0.00039 0.00000 0.10799 0.10690 3.08789 D34 2.91430 -0.00075 0.00000 -0.03461 -0.03827 2.87603 D35 0.78196 -0.00293 0.00000 -0.04396 -0.04605 0.73591 D36 -1.23411 -0.00340 0.00000 -0.04467 -0.04747 -1.28158 D37 1.05084 0.00106 0.00000 0.10008 0.09933 1.15017 D38 -1.12433 -0.00058 0.00000 0.10295 0.10209 -1.02223 D39 -3.13356 -0.00063 0.00000 0.09593 0.09477 -3.03880 D40 2.92336 -0.00385 0.00000 0.01383 0.01405 2.93741 D41 0.74820 -0.00550 0.00000 0.01669 0.01681 0.76500 D42 -1.26104 -0.00554 0.00000 0.00968 0.00948 -1.25156 D43 -0.95409 0.00484 0.00000 0.04650 0.04746 -0.90663 D44 -3.12926 0.00320 0.00000 0.04937 0.05022 -3.07904 D45 1.14469 0.00315 0.00000 0.04235 0.04289 1.18759 D46 -0.92908 0.00020 0.00000 -0.04983 -0.04854 -0.97763 D47 1.30800 0.00268 0.00000 -0.00984 -0.00880 1.29920 D48 -2.79264 0.00014 0.00000 -0.03972 -0.03872 -2.83136 D49 -3.06154 0.00146 0.00000 -0.02785 -0.02872 -3.09026 D50 -0.82445 0.00394 0.00000 0.01214 0.01102 -0.81343 D51 1.35809 0.00140 0.00000 -0.01774 -0.01890 1.33919 D52 1.16795 0.00040 0.00000 -0.04786 -0.04826 1.11970 D53 -2.87815 0.00288 0.00000 -0.00786 -0.00852 -2.88666 D54 -0.69560 0.00034 0.00000 -0.03774 -0.03843 -0.73404 D55 2.87348 -0.00206 0.00000 0.11025 0.10999 2.98348 D56 -1.43260 -0.00224 0.00000 0.12274 0.12311 -1.30949 D57 0.65313 -0.00315 0.00000 0.10753 0.10832 0.76146 D58 0.96041 -0.00038 0.00000 0.10825 0.10857 1.06898 D59 2.93751 -0.00056 0.00000 0.12074 0.12169 3.05920 D60 -1.25994 -0.00147 0.00000 0.10553 0.10691 -1.15304 D61 -0.95317 0.00451 0.00000 0.13422 0.13355 -0.81962 D62 1.02393 0.00433 0.00000 0.14672 0.14666 1.17059 D63 3.10966 0.00342 0.00000 0.13150 0.13188 -3.04164 D64 -0.16008 -0.00031 0.00000 0.02941 0.02923 -0.13085 D65 -2.21062 0.00622 0.00000 0.00371 0.00281 -2.20781 D66 1.02483 0.00935 0.00000 0.05841 0.05849 1.08333 D67 1.78275 -0.00453 0.00000 -0.02689 -0.02705 1.75571 D68 -0.26778 0.00200 0.00000 -0.05259 -0.05347 -0.32125 D69 2.96767 0.00512 0.00000 0.00211 0.00222 2.96988 D70 -1.22380 -0.01016 0.00000 -0.01836 -0.01854 -1.24234 D71 3.00885 -0.00363 0.00000 -0.04406 -0.04496 2.96389 D72 -0.03889 -0.00050 0.00000 0.01064 0.01072 -0.02816 D73 -1.75685 0.00143 0.00000 0.01946 0.02006 -1.73679 D74 1.74863 0.00141 0.00000 -0.04331 -0.04281 1.70582 D75 -2.99070 -0.00422 0.00000 0.01375 0.01367 -2.97703 D76 0.51478 -0.00424 0.00000 -0.04902 -0.04920 0.46558 D77 0.02006 0.00120 0.00000 0.00488 0.00468 0.02474 D78 -2.75765 0.00118 0.00000 -0.05788 -0.05819 -2.81584 D79 1.61556 0.00470 0.00000 0.02193 0.02151 1.63707 D80 -1.48604 0.00079 0.00000 -0.01052 -0.01066 -1.49671 D81 0.04373 -0.00046 0.00000 -0.02243 -0.02244 0.02128 D82 -3.05787 -0.00437 0.00000 -0.05488 -0.05462 -3.11249 D83 -2.99676 0.00221 0.00000 0.03246 0.03128 -2.96548 D84 0.18483 -0.00170 0.00000 0.00001 -0.00090 0.18393 D85 0.28233 0.00081 0.00000 -0.18319 -0.18387 0.09846 D86 2.40597 0.00195 0.00000 -0.18676 -0.18812 2.21785 D87 -1.82052 0.00071 0.00000 -0.19676 -0.19732 -2.01784 D88 -1.90913 -0.00090 0.00000 -0.20117 -0.20047 -2.10960 D89 0.21452 0.00024 0.00000 -0.20473 -0.20472 0.00979 D90 2.27121 -0.00100 0.00000 -0.21473 -0.21392 2.05729 D91 2.31145 0.00063 0.00000 -0.19460 -0.19499 2.11646 D92 -1.84809 0.00176 0.00000 -0.19816 -0.19924 -2.04733 D93 0.20860 0.00052 0.00000 -0.20816 -0.20844 0.00016 D94 0.00836 -0.00158 0.00000 -0.01944 -0.01922 -0.01087 D95 2.84229 -0.00168 0.00000 0.03400 0.03422 2.87651 D96 -0.03115 0.00123 0.00000 0.02621 0.02586 -0.00529 D97 3.07411 0.00510 0.00000 0.05603 0.05516 3.12927 Item Value Threshold Converged? Maximum Force 0.056671 0.000450 NO RMS Force 0.005641 0.000300 NO Maximum Displacement 0.308523 0.001800 NO RMS Displacement 0.069682 0.001200 NO Predicted change in Energy=-1.095082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101067 -1.200612 -0.038821 2 6 0 0.350367 -1.243128 0.341570 3 6 0 -0.644238 1.331288 0.273674 4 6 0 -1.688091 0.287600 0.068045 5 1 0 -1.257936 -1.612198 -1.038608 6 1 0 -1.670900 -1.835889 0.658488 7 1 0 -2.297355 0.510487 -0.813118 8 1 0 -2.369546 0.336406 0.935106 9 6 0 1.002608 -0.262006 -2.269219 10 1 0 0.458959 -1.055740 -2.760540 11 6 0 0.711359 1.048985 -2.322708 12 1 0 0.081060 1.500713 -3.078241 13 1 0 -0.909577 2.380194 0.168479 14 1 0 0.876206 -2.183589 0.216565 15 6 0 0.286176 1.060269 1.407160 16 1 0 1.114621 1.775592 1.399108 17 1 0 -0.319549 1.284641 2.302528 18 6 0 0.795682 -0.428806 1.491869 19 1 0 1.888912 -0.459594 1.536599 20 1 0 0.429241 -0.895836 2.421558 21 6 0 2.074322 -0.486760 -1.267976 22 6 0 1.552532 1.755289 -1.326800 23 8 0 2.354458 0.792248 -0.724788 24 8 0 2.844251 -1.403487 -1.081382 25 8 0 1.599278 2.939102 -1.018039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501055 0.000000 3 C 2.591692 2.760701 0.000000 4 C 1.603369 2.563836 1.490369 0.000000 5 H 1.092513 2.151218 3.280674 2.240301 0.000000 6 H 1.102055 2.130099 3.351586 2.204115 1.760883 7 H 2.226769 3.379187 2.141875 1.094226 2.374243 8 H 2.218106 3.200803 2.098564 1.103883 2.988023 9 C 3.206417 2.864305 3.423009 3.606208 2.906455 10 H 3.140450 3.109661 4.015146 3.796746 2.494479 11 C 3.682623 3.533055 2.942539 3.471710 3.550906 12 H 4.234696 4.392755 3.433670 3.807973 3.955152 13 H 3.591909 3.840037 1.087048 2.234977 4.185404 14 H 2.222853 1.084711 3.830062 3.564330 2.540966 15 C 3.021074 2.538748 1.491279 2.507584 3.938038 16 H 3.979285 3.288639 2.134852 3.441082 4.800896 17 H 3.502738 3.268603 2.055201 2.803554 4.520557 18 C 2.556630 1.478044 2.579787 2.951211 3.467143 19 H 3.459918 2.099795 3.349490 3.938261 4.226445 20 H 2.913451 2.110257 3.275034 3.379739 3.915672 21 C 3.479009 2.476843 3.615597 4.066981 3.524650 22 C 4.175863 3.635818 2.750835 3.821171 4.395652 23 O 4.047554 3.048976 3.206191 4.150356 4.350773 24 O 4.085784 2.875755 4.635162 4.972231 4.107715 25 O 5.038647 4.571582 3.047449 4.360830 5.373865 6 7 8 9 10 6 H 0.000000 7 H 2.839639 0.000000 8 H 2.298584 1.758352 0.000000 9 C 4.265703 3.688731 4.690119 0.000000 10 H 4.103009 3.720590 4.857603 1.080261 0.000000 11 C 4.783846 3.408989 4.540165 1.344017 2.164548 12 H 5.307110 3.430480 4.844382 2.147311 2.603688 13 H 4.312201 2.526908 2.626080 4.071860 4.717805 14 H 2.608436 4.288331 4.171520 3.144453 3.210809 15 C 3.574687 3.450583 2.792789 3.972084 4.677293 16 H 4.620654 4.258640 3.798154 4.197735 5.074348 17 H 3.777132 3.770714 2.640357 5.004108 5.631884 18 C 2.959465 3.970154 3.303666 3.770468 4.311544 19 H 3.916315 4.897658 4.373771 3.912650 4.567884 20 H 2.898743 4.458161 3.400172 4.768006 5.184650 21 C 4.422453 4.506990 5.027835 1.483770 2.271758 22 C 5.218088 4.078607 4.744697 2.293480 3.339670 23 O 5.002405 4.661175 5.027847 2.307426 3.339500 24 O 4.858056 5.492848 5.854668 2.470948 2.937706 25 O 6.025391 4.596075 5.132286 3.488346 4.505041 11 12 13 14 15 11 C 0.000000 12 H 1.082666 0.000000 13 H 3.256618 3.506571 0.000000 14 H 4.113954 5.006204 4.900964 0.000000 15 C 3.754041 4.511639 2.169414 3.505462 0.000000 16 H 3.813462 4.603310 2.444866 4.138884 1.094565 17 H 4.744588 5.399986 2.470331 4.220153 1.104052 18 C 4.091696 5.011949 3.542563 2.170748 1.576108 19 H 4.307748 5.329904 4.215173 2.395876 2.212577 20 H 5.135171 6.009365 4.195375 2.592312 2.208125 21 C 2.308384 3.346670 4.380237 2.553149 3.570310 22 C 1.482656 2.301648 2.947600 4.284175 3.092127 23 O 2.306303 3.347985 3.738103 3.453545 2.982419 24 O 3.479186 4.478509 5.474452 2.483229 4.336668 25 O 2.462336 2.935707 2.830999 5.318744 3.337041 16 17 18 19 20 16 H 0.000000 17 H 1.764666 0.000000 18 C 2.229282 2.199275 0.000000 19 H 2.369490 2.916556 1.094577 0.000000 20 H 2.941373 2.308535 1.103049 1.761845 0.000000 21 C 3.626651 4.649406 3.042207 2.810828 4.060331 22 C 2.760933 4.110745 3.645270 3.635645 4.726567 23 O 2.648602 4.069079 2.972258 2.626349 4.056547 24 O 4.387596 5.355980 3.430490 2.942352 4.284924 25 O 2.726032 4.176758 4.276472 4.261596 5.282666 21 22 23 24 25 21 C 0.000000 22 C 2.302718 0.000000 23 O 1.417529 1.390307 0.000000 24 O 1.211610 3.421497 2.277786 0.000000 25 O 3.467660 1.224308 2.294619 4.517970 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038545 -0.846084 -0.966167 2 6 0 -1.189054 -1.311843 0.180393 3 6 0 -1.179325 1.435790 -0.087726 4 6 0 -2.129578 0.754055 -1.011553 5 1 0 -1.671272 -1.244121 -1.914988 6 1 0 -3.060852 -1.235702 -0.833459 7 1 0 -1.996624 1.104420 -2.039608 8 1 0 -3.147304 1.057982 -0.710857 9 6 0 1.138418 -0.724910 -1.382497 10 1 0 0.804343 -1.338863 -2.206159 11 6 0 1.316259 0.607040 -1.408243 12 1 0 1.421709 1.188205 -2.315598 13 1 0 -1.023880 2.507952 -0.177047 14 1 0 -0.980830 -2.373850 0.253770 15 6 0 -1.235896 0.954887 1.322751 16 1 0 -0.410472 1.379133 1.903065 17 1 0 -2.164959 1.403860 1.715426 18 6 0 -1.318139 -0.611631 1.475636 19 1 0 -0.532997 -0.974646 2.146360 20 1 0 -2.280350 -0.891129 1.936883 21 6 0 1.280041 -1.212641 0.011646 22 6 0 1.546824 1.074349 -0.020175 23 8 0 1.520116 -0.053801 0.791931 24 8 0 1.491249 -2.309939 0.479969 25 8 0 1.725817 2.201576 0.422827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0603270 0.8549963 0.6923488 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 837.9089549948 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.011912 -0.007010 -0.002845 Ang= -1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 18 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.767345313 A.U. after 17 cycles NFock= 17 Conv=0.47D-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 0.005144760 0.012547332 0.003768653 2 6 -0.011912073 -0.019614734 0.001756987 3 6 -0.014020463 0.002000912 0.016929608 4 6 0.002382088 -0.002362567 -0.011779074 5 1 -0.000452833 -0.001576383 0.000440988 6 1 -0.000622866 0.000638247 -0.000076809 7 1 -0.001630606 0.000897445 0.001120434 8 1 0.000770391 -0.001626122 0.000925966 9 6 0.000520837 -0.028388354 0.024667174 10 1 0.006958742 -0.003413834 -0.005508788 11 6 -0.005882461 0.019204318 0.009589122 12 1 -0.002868676 0.006680497 0.006675009 13 1 0.003643372 -0.000563491 -0.013993346 14 1 0.002401177 0.002270443 -0.009761037 15 6 0.003176960 0.004182961 -0.007863604 16 1 -0.000830566 0.000320139 0.000780986 17 1 0.001460331 -0.001142366 0.001728029 18 6 0.005934571 0.003338195 -0.003478642 19 1 -0.000236120 -0.000268593 0.002373502 20 1 -0.001310592 0.001221307 0.000204375 21 6 0.005645250 0.000981849 -0.015985204 22 6 -0.003455466 0.021369556 -0.000673971 23 8 -0.001057603 0.006739372 0.001992891 24 8 0.001063496 -0.004534440 0.002162045 25 8 0.005178352 -0.018901691 -0.005995295 ------------------------------------------------------------------- Cartesian Forces: Max 0.028388354 RMS 0.008334677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025940764 RMS 0.003705756 Search for a saddle point. Step number 24 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01139 -0.00572 0.00216 0.00548 0.00648 Eigenvalues --- 0.00976 0.01124 0.01532 0.01730 0.02288 Eigenvalues --- 0.02413 0.02992 0.03019 0.03451 0.03788 Eigenvalues --- 0.03938 0.04200 0.04392 0.04530 0.04623 Eigenvalues --- 0.04852 0.04879 0.05351 0.05477 0.05841 Eigenvalues --- 0.05975 0.06334 0.06532 0.06609 0.06962 Eigenvalues --- 0.07572 0.07778 0.08166 0.09038 0.09513 Eigenvalues --- 0.10080 0.10692 0.11251 0.12645 0.13504 Eigenvalues --- 0.15780 0.17454 0.17875 0.19507 0.23813 Eigenvalues --- 0.24287 0.24992 0.25466 0.27583 0.28007 Eigenvalues --- 0.28218 0.28258 0.28330 0.28436 0.28760 Eigenvalues --- 0.29184 0.29305 0.29340 0.29506 0.29597 Eigenvalues --- 0.30021 0.30246 0.31213 0.33649 0.35912 Eigenvalues --- 0.42980 0.47454 0.62812 4.61188 Eigenvectors required to have negative eigenvalues: R9 D92 R5 D93 D86 1 0.23722 -0.18242 0.17485 -0.17267 -0.16907 D89 D91 D87 D90 D70 1 -0.16430 -0.15938 -0.15932 -0.15455 0.15243 RFO step: Lambda0=1.437306158D-02 Lambda=-2.21229462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06404913 RMS(Int)= 0.00403637 Iteration 2 RMS(Cart)= 0.00615982 RMS(Int)= 0.00066655 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00066653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83658 -0.00211 0.00000 -0.02402 -0.02385 2.81274 R2 3.02993 0.00025 0.00000 0.00227 0.00270 3.03263 R3 2.06455 0.00026 0.00000 0.00108 0.00108 2.06563 R4 2.08258 -0.00009 0.00000 0.00163 0.00163 2.08421 R5 5.41275 -0.00645 0.00000 -0.00444 -0.00468 5.40807 R6 2.04981 0.00032 0.00000 -0.00174 -0.00174 2.04807 R7 2.79310 0.00451 0.00000 0.00412 0.00395 2.79705 R8 2.81639 0.00055 0.00000 0.00360 0.00377 2.82016 R9 5.56059 -0.00785 0.00000 -0.24676 -0.24641 5.31418 R10 2.05422 -0.00008 0.00000 -0.00060 -0.00060 2.05362 R11 2.81811 -0.00055 0.00000 -0.00879 -0.00910 2.80901 R12 2.06779 0.00019 0.00000 -0.00113 -0.00113 2.06666 R13 2.08604 0.00018 0.00000 -0.00219 -0.00219 2.08385 R14 2.04140 0.00151 0.00000 0.00357 0.00357 2.04497 R15 2.53982 0.02594 0.00000 -0.01533 -0.01508 2.52475 R16 2.80392 -0.00456 0.00000 -0.00962 -0.00974 2.79418 R17 2.04594 -0.00020 0.00000 -0.00048 -0.00048 2.04546 R18 2.80181 -0.00337 0.00000 -0.00329 -0.00311 2.79870 R19 2.06843 -0.00043 0.00000 -0.00454 -0.00454 2.06389 R20 2.08636 0.00037 0.00000 0.00090 0.00090 2.08726 R21 2.97841 0.00404 0.00000 0.01505 0.01442 2.99283 R22 2.06845 -0.00013 0.00000 -0.00053 -0.00053 2.06792 R23 2.08446 0.00009 0.00000 -0.00199 -0.00199 2.08247 R24 2.67874 0.00845 0.00000 -0.01518 -0.01535 2.66340 R25 2.28961 0.00444 0.00000 -0.01157 -0.01157 2.27804 R26 2.62730 0.00127 0.00000 0.01646 0.01648 2.64377 R27 2.31361 -0.01959 0.00000 0.01604 0.01604 2.32965 A1 1.94273 0.00475 0.00000 0.01042 0.00832 1.95105 A2 1.93914 -0.00226 0.00000 -0.00582 -0.00529 1.93385 A3 1.90001 -0.00019 0.00000 -0.00316 -0.00250 1.89751 A4 1.93703 -0.00089 0.00000 0.00193 0.00260 1.93963 A5 1.87923 -0.00193 0.00000 -0.00136 -0.00074 1.87849 A6 1.86254 0.00035 0.00000 -0.00256 -0.00291 1.85963 A7 1.55029 0.00132 0.00000 0.01470 0.01488 1.56517 A8 2.05342 0.00240 0.00000 0.01252 0.01210 2.06551 A9 2.06343 -0.00322 0.00000 0.01435 0.01332 2.07675 A10 1.65244 -0.00293 0.00000 -0.05178 -0.05145 1.60099 A11 2.03986 -0.00219 0.00000 -0.05244 -0.05260 1.98726 A12 2.00569 0.00326 0.00000 0.02621 0.02330 2.02898 A13 1.70494 0.00055 0.00000 -0.01690 -0.01753 1.68741 A14 2.08450 0.00040 0.00000 -0.02283 -0.02273 2.06177 A15 1.99828 0.00054 0.00000 0.00873 0.00745 2.00573 A16 1.69072 -0.00410 0.00000 -0.03415 -0.03484 1.65588 A17 1.94529 -0.00235 0.00000 0.05947 0.05964 2.00493 A18 1.98363 0.00297 0.00000 0.00701 0.00794 1.99157 A19 1.98533 0.00002 0.00000 -0.00774 -0.00986 1.97546 A20 1.91691 0.00088 0.00000 0.00210 0.00274 1.91965 A21 1.89590 -0.00129 0.00000 -0.00190 -0.00128 1.89462 A22 1.93740 0.00073 0.00000 -0.00368 -0.00292 1.93448 A23 1.86820 -0.00036 0.00000 0.01005 0.01055 1.87875 A24 1.85437 -0.00010 0.00000 0.00204 0.00172 1.85610 A25 1.61910 -0.00159 0.00000 -0.02983 -0.02997 1.58913 A26 1.89763 -0.00342 0.00000 -0.01994 -0.02074 1.87689 A27 1.04433 0.00973 0.00000 0.04538 0.04572 1.09005 A28 2.20130 0.00187 0.00000 -0.00843 -0.00952 2.19178 A29 2.16411 0.00141 0.00000 0.00282 0.00309 2.16720 A30 1.90830 -0.00261 0.00000 0.00311 0.00377 1.91206 A31 1.72976 0.00137 0.00000 0.03000 0.02991 1.75968 A32 1.88338 -0.00702 0.00000 0.00215 0.00215 1.88554 A33 1.18422 0.00792 0.00000 0.02989 0.03019 1.21441 A34 2.16629 0.00346 0.00000 0.00687 0.00574 2.17203 A35 1.89125 0.00000 0.00000 0.00307 0.00238 1.89363 A36 2.21464 -0.00378 0.00000 -0.02050 -0.02121 2.19343 A37 1.92608 0.00001 0.00000 0.01597 0.01712 1.94320 A38 1.81026 0.00076 0.00000 0.00223 0.00278 1.81304 A39 1.99790 0.00099 0.00000 -0.00934 -0.01245 1.98546 A40 1.86335 -0.00021 0.00000 0.00686 0.00635 1.86970 A41 1.95321 0.00043 0.00000 0.00039 0.00154 1.95475 A42 1.90263 -0.00211 0.00000 -0.01566 -0.01510 1.88753 A43 1.96200 0.00135 0.00000 0.00215 -0.00079 1.96120 A44 1.89360 0.00003 0.00000 -0.00780 -0.00697 1.88662 A45 1.89925 0.00045 0.00000 0.00616 0.00715 1.90640 A46 1.93012 0.00055 0.00000 0.00177 0.00269 1.93281 A47 1.91551 -0.00242 0.00000 0.00101 0.00177 1.91728 A48 1.86027 0.00000 0.00000 -0.00359 -0.00403 1.85624 A49 1.83863 -0.00140 0.00000 0.00390 0.00350 1.84214 A50 2.31518 0.00079 0.00000 0.01169 0.01139 2.32657 A51 2.09219 0.00084 0.00000 -0.00313 -0.00351 2.08868 A52 1.86305 -0.00158 0.00000 -0.00708 -0.00691 1.85615 A53 2.28060 0.00485 0.00000 0.02428 0.02378 2.30437 A54 2.13951 -0.00325 0.00000 -0.01691 -0.01736 2.12215 A55 1.92312 0.00558 0.00000 -0.00286 -0.00269 1.92043 D1 -1.39123 0.00029 0.00000 0.10179 0.10214 -1.28909 D2 -3.04345 0.00285 0.00000 0.15228 0.15230 -2.89115 D3 0.70566 -0.00240 0.00000 0.05347 0.05332 0.75898 D4 0.77707 0.00094 0.00000 0.10764 0.10772 0.88479 D5 -0.87516 0.00351 0.00000 0.15813 0.15788 -0.71728 D6 2.87396 -0.00175 0.00000 0.05932 0.05890 2.93286 D7 2.82323 -0.00006 0.00000 0.09919 0.09963 2.92286 D8 1.17100 0.00250 0.00000 0.14968 0.14978 1.32079 D9 -1.36307 -0.00275 0.00000 0.05087 0.05080 -1.31226 D10 0.18132 -0.00201 0.00000 -0.10810 -0.10837 0.07296 D11 2.36471 -0.00033 0.00000 -0.11711 -0.11741 2.24730 D12 -1.89717 -0.00068 0.00000 -0.11459 -0.11457 -2.01174 D13 -1.98817 -0.00188 0.00000 -0.10956 -0.10953 -2.09769 D14 0.19522 -0.00020 0.00000 -0.11857 -0.11857 0.07664 D15 2.21652 -0.00056 0.00000 -0.11605 -0.11572 2.10080 D16 2.26248 -0.00069 0.00000 -0.10673 -0.10701 2.15547 D17 -1.83732 0.00100 0.00000 -0.11575 -0.11606 -1.95338 D18 0.18399 0.00064 0.00000 -0.11322 -0.11321 0.07078 D19 -0.95099 -0.00441 0.00000 0.01299 0.01224 -0.93875 D20 1.31380 -0.00428 0.00000 -0.01760 -0.01798 1.29582 D21 3.09350 -0.00340 0.00000 0.00661 0.00627 3.09977 D22 1.10239 -0.00195 0.00000 0.02574 0.02443 1.12682 D23 -2.91600 -0.00183 0.00000 -0.00486 -0.00579 -2.92179 D24 -1.13630 -0.00094 0.00000 0.01935 0.01846 -1.11784 D25 -3.06856 -0.00083 0.00000 0.00278 0.00341 -3.06515 D26 -0.80376 -0.00070 0.00000 -0.02781 -0.02681 -0.83058 D27 0.97593 0.00019 0.00000 -0.00361 -0.00256 0.97337 D28 -0.85697 0.00379 0.00000 0.07943 0.08040 -0.77657 D29 -2.99709 0.00217 0.00000 0.08125 0.08240 -2.91469 D30 1.26860 0.00192 0.00000 0.08641 0.08714 1.35574 D31 0.96232 0.00191 0.00000 0.07239 0.07226 1.03458 D32 -1.17780 0.00029 0.00000 0.07421 0.07426 -1.10354 D33 3.08789 0.00004 0.00000 0.07937 0.07900 -3.11630 D34 2.87603 -0.00111 0.00000 -0.01225 -0.01285 2.86318 D35 0.73591 -0.00272 0.00000 -0.01043 -0.01085 0.72507 D36 -1.28158 -0.00297 0.00000 -0.00527 -0.00611 -1.28769 D37 1.15017 0.00147 0.00000 0.10290 0.10268 1.25285 D38 -1.02223 -0.00031 0.00000 0.10896 0.10882 -0.91342 D39 -3.03880 -0.00037 0.00000 0.10271 0.10224 -2.93655 D40 2.93741 -0.00293 0.00000 0.04642 0.04658 2.98399 D41 0.76500 -0.00470 0.00000 0.05249 0.05272 0.81772 D42 -1.25156 -0.00477 0.00000 0.04623 0.04615 -1.20541 D43 -0.90663 0.00368 0.00000 0.03997 0.04019 -0.86644 D44 -3.07904 0.00191 0.00000 0.04603 0.04634 -3.03270 D45 1.18759 0.00184 0.00000 0.03978 0.03976 1.22735 D46 -0.97763 0.00093 0.00000 -0.03069 -0.02933 -1.00696 D47 1.29920 0.00230 0.00000 -0.00484 -0.00399 1.29521 D48 -2.83136 0.00106 0.00000 -0.02414 -0.02341 -2.85477 D49 -3.09026 0.00134 0.00000 0.00451 0.00451 -3.08575 D50 -0.81343 0.00271 0.00000 0.03035 0.02985 -0.78358 D51 1.33919 0.00147 0.00000 0.01106 0.01043 1.34962 D52 1.11970 0.00093 0.00000 -0.00686 -0.00676 1.11294 D53 -2.88666 0.00229 0.00000 0.01898 0.01858 -2.86808 D54 -0.73404 0.00106 0.00000 -0.00031 -0.00084 -0.73488 D55 2.98348 -0.00150 0.00000 0.10236 0.10217 3.08565 D56 -1.30949 -0.00135 0.00000 0.11831 0.11859 -1.19090 D57 0.76146 -0.00290 0.00000 0.09577 0.09565 0.85711 D58 1.06898 -0.00102 0.00000 0.08116 0.08101 1.15000 D59 3.05920 -0.00087 0.00000 0.09711 0.09744 -3.12655 D60 -1.15304 -0.00242 0.00000 0.07457 0.07449 -1.07854 D61 -0.81962 0.00374 0.00000 0.08400 0.08353 -0.73610 D62 1.17059 0.00390 0.00000 0.09996 0.09995 1.27054 D63 -3.04164 0.00234 0.00000 0.07741 0.07701 -2.96464 D64 -0.13085 0.00016 0.00000 0.01035 0.01010 -0.12075 D65 -2.20781 0.00639 0.00000 -0.02226 -0.02279 -2.23059 D66 1.08333 0.00892 0.00000 0.05085 0.05089 1.13422 D67 1.75571 -0.00393 0.00000 -0.05316 -0.05326 1.70244 D68 -0.32125 0.00230 0.00000 -0.08577 -0.08616 -0.40741 D69 2.96988 0.00483 0.00000 -0.01266 -0.01248 2.95741 D70 -1.24234 -0.00904 0.00000 -0.03481 -0.03504 -1.27738 D71 2.96389 -0.00281 0.00000 -0.06742 -0.06793 2.89596 D72 -0.02816 -0.00028 0.00000 0.00570 0.00575 -0.02241 D73 -1.73679 0.00126 0.00000 0.01573 0.01604 -1.72076 D74 1.70582 0.00031 0.00000 -0.03244 -0.03236 1.67346 D75 -2.97703 -0.00407 0.00000 0.02065 0.02080 -2.95623 D76 0.46558 -0.00502 0.00000 -0.02752 -0.02759 0.43799 D77 0.02474 0.00097 0.00000 0.00165 0.00163 0.02637 D78 -2.81584 0.00001 0.00000 -0.04652 -0.04677 -2.86260 D79 1.63707 0.00332 0.00000 0.03071 0.03069 1.66776 D80 -1.49671 0.00041 0.00000 -0.01203 -0.01216 -1.50887 D81 0.02128 -0.00071 0.00000 -0.01120 -0.01115 0.01013 D82 -3.11249 -0.00362 0.00000 -0.05394 -0.05400 3.11669 D83 -2.96548 0.00110 0.00000 0.06141 0.06067 -2.90480 D84 0.18393 -0.00181 0.00000 0.01868 0.01783 0.20176 D85 0.09846 0.00047 0.00000 -0.14610 -0.14587 -0.04741 D86 2.21785 0.00184 0.00000 -0.15336 -0.15346 2.06439 D87 -2.01784 0.00069 0.00000 -0.15609 -0.15570 -2.17354 D88 -2.10960 -0.00074 0.00000 -0.16068 -0.16038 -2.26998 D89 0.00979 0.00062 0.00000 -0.16794 -0.16796 -0.15817 D90 2.05729 -0.00052 0.00000 -0.17067 -0.17021 1.88708 D91 2.11646 0.00060 0.00000 -0.15941 -0.15954 1.95693 D92 -2.04733 0.00197 0.00000 -0.16667 -0.16712 -2.21446 D93 0.00016 0.00082 0.00000 -0.16939 -0.16937 -0.16921 D94 -0.01087 -0.00155 0.00000 -0.00882 -0.00875 -0.01962 D95 2.87651 -0.00069 0.00000 0.03476 0.03456 2.91106 D96 -0.00529 0.00130 0.00000 0.01231 0.01221 0.00692 D97 3.12927 0.00397 0.00000 0.05100 0.04979 -3.10413 Item Value Threshold Converged? Maximum Force 0.025941 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.253364 0.001800 NO RMS Displacement 0.065567 0.001200 NO Predicted change in Energy=-6.014995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.116820 -1.208767 0.011606 2 6 0 0.329312 -1.261678 0.359951 3 6 0 -0.609447 1.316813 0.240486 4 6 0 -1.672093 0.296865 0.000406 5 1 0 -1.304314 -1.705066 -0.944099 6 1 0 -1.685074 -1.768700 0.773174 7 1 0 -2.196405 0.494962 -0.938680 8 1 0 -2.421936 0.400282 0.802306 9 6 0 0.975474 -0.248922 -2.237521 10 1 0 0.402209 -1.036388 -2.709021 11 6 0 0.667869 1.051156 -2.250707 12 1 0 0.045603 1.525552 -2.998603 13 1 0 -0.864045 2.364249 0.102501 14 1 0 0.870555 -2.181631 0.171953 15 6 0 0.257329 1.052790 1.418857 16 1 0 1.047143 1.801951 1.507032 17 1 0 -0.418942 1.190075 2.281292 18 6 0 0.830580 -0.422624 1.471488 19 1 0 1.923890 -0.415476 1.425645 20 1 0 0.563315 -0.893943 2.431084 21 6 0 2.092643 -0.483618 -1.297753 22 6 0 1.550094 1.752491 -1.289873 23 8 0 2.387220 0.776294 -0.738935 24 8 0 2.855218 -1.402590 -1.132938 25 8 0 1.652398 2.941090 -0.979142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488436 0.000000 3 C 2.586188 2.746663 0.000000 4 C 1.604800 2.562021 1.492363 0.000000 5 H 1.093086 2.136791 3.319312 2.243898 0.000000 6 H 1.102917 2.117918 3.310758 2.205425 1.760129 7 H 2.229627 3.339382 2.141099 1.093630 2.374021 8 H 2.217560 3.244558 2.107318 1.102726 2.954911 9 C 3.218317 2.861828 3.332269 3.509389 2.998455 10 H 3.120733 3.078094 3.906481 3.663508 2.544466 11 C 3.662024 3.504191 2.812143 3.333449 3.632285 12 H 4.229548 4.373674 3.311248 3.667997 4.059576 13 H 3.583099 3.825928 1.086730 2.222035 4.224752 14 H 2.218521 1.083790 3.799239 3.554917 2.490530 15 C 2.997212 2.546217 1.486462 2.511194 3.953234 16 H 3.997931 3.349164 2.140978 3.453903 4.882270 17 H 3.375344 3.203518 2.053593 2.751482 4.423671 18 C 2.557664 1.480133 2.571903 2.990839 3.469508 19 H 3.445974 2.096292 3.289867 3.933171 4.207140 20 H 2.962405 2.116501 3.325888 3.510452 3.941804 21 C 3.541315 2.542183 3.592912 4.058030 3.627165 22 C 4.192294 3.646566 2.682431 3.763796 4.496878 23 O 4.096593 3.097719 3.198662 4.153853 4.452714 24 O 4.138192 2.937477 4.613605 4.966806 4.174789 25 O 5.086399 4.605104 3.040018 4.359321 5.507281 6 7 8 9 10 6 H 0.000000 7 H 2.883759 0.000000 8 H 2.290916 1.758085 0.000000 9 C 4.295640 3.507302 4.604825 0.000000 10 H 4.125375 3.497418 4.729613 1.082149 0.000000 11 C 4.757288 3.199192 4.392200 1.336038 2.153710 12 H 5.298456 3.214343 4.669250 2.143050 2.602799 13 H 4.266750 2.520610 2.602675 3.960833 4.590467 14 H 2.657672 4.219466 4.231326 3.090621 3.135433 15 C 3.485777 3.448183 2.825662 3.947060 4.628718 16 H 4.555557 4.267356 3.807338 4.270000 5.123204 17 H 3.554132 3.743097 2.612117 4.943155 5.525817 18 C 2.937359 3.976620 3.421087 3.715900 4.246983 19 H 3.909163 4.836916 4.465447 3.787614 4.449327 20 H 2.927306 4.571698 3.638635 4.730941 5.144602 21 C 4.495700 4.413896 5.056970 1.478618 2.270418 22 C 5.207808 3.967489 4.688572 2.287768 3.333087 23 O 5.034585 4.596592 5.064068 2.299969 3.332765 24 O 4.937768 5.399753 5.902870 2.466676 2.938604 25 O 6.032533 4.560533 5.121471 3.495414 4.513954 11 12 13 14 15 11 C 0.000000 12 H 1.082412 0.000000 13 H 3.099768 3.338820 0.000000 14 H 4.044907 4.947340 4.866075 0.000000 15 C 3.692457 4.447728 2.170299 3.520269 0.000000 16 H 3.850733 4.623876 2.437525 4.205062 1.092164 17 H 4.662560 5.310898 2.514743 4.180971 1.104529 18 C 4.006649 4.938956 3.537307 2.187350 1.583739 19 H 4.152609 5.183582 4.153332 2.408436 2.221098 20 H 5.070849 5.966865 4.251525 2.618437 2.215400 21 C 2.300789 3.334670 4.337403 2.556714 3.620621 22 C 1.481011 2.287958 2.853248 4.251591 3.081889 23 O 2.305899 3.339260 3.714881 3.446638 3.044495 24 O 3.471998 4.466392 5.435835 2.499707 4.391989 25 O 2.481536 2.943426 2.799140 5.308350 3.355934 16 17 18 19 20 16 H 0.000000 17 H 1.767279 0.000000 18 C 2.235374 2.194968 0.000000 19 H 2.385852 2.966275 1.094294 0.000000 20 H 2.890640 2.308765 1.101997 1.758125 0.000000 21 C 3.766128 4.681759 3.043883 2.729472 4.051103 22 C 2.842198 4.116629 3.588027 3.494831 4.671495 23 O 2.809296 4.143372 2.957448 2.514040 4.020614 24 O 4.528538 5.394349 3.441297 2.896224 4.267762 25 O 2.800899 4.241101 4.242116 4.138024 5.246258 21 22 23 24 25 21 C 0.000000 22 C 2.301001 0.000000 23 O 1.409409 1.399025 0.000000 24 O 1.205485 3.417969 2.263139 0.000000 25 O 3.467557 1.232797 2.298696 4.509765 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.106860 -0.850919 -0.883375 2 6 0 -1.218727 -1.317022 0.216357 3 6 0 -1.142007 1.411944 -0.085331 4 6 0 -2.101487 0.748378 -1.016044 5 1 0 -1.834934 -1.325771 -1.829636 6 1 0 -3.140589 -1.164123 -0.660368 7 1 0 -1.901421 1.036898 -2.051784 8 1 0 -3.110935 1.123536 -0.778822 9 6 0 1.067463 -0.711079 -1.394924 10 1 0 0.681668 -1.315994 -2.205039 11 6 0 1.205487 0.617667 -1.414447 12 1 0 1.297386 1.210521 -2.315388 13 1 0 -0.962053 2.476591 -0.208323 14 1 0 -0.954565 -2.367442 0.254258 15 6 0 -1.237768 0.972027 1.331309 16 1 0 -0.474746 1.451119 1.948635 17 1 0 -2.216606 1.360912 1.663919 18 6 0 -1.244956 -0.601387 1.511724 19 1 0 -0.380780 -0.928190 2.098137 20 1 0 -2.138688 -0.909027 2.078289 21 6 0 1.309802 -1.213716 -0.025639 22 6 0 1.519164 1.077682 -0.042081 23 8 0 1.564735 -0.069707 0.757103 24 8 0 1.538606 -2.308179 0.424907 25 8 0 1.751107 2.196575 0.420593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0648694 0.8573752 0.6937922 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 839.0732296467 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000761 -0.011883 -0.000200 Ang= 1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.772095552 A.U. after 17 cycles NFock= 17 Conv=0.53D-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 0.000636885 0.009139151 0.001874230 2 6 -0.007970526 -0.016440175 0.003206918 3 6 -0.015905374 0.008276106 0.008911016 4 6 0.004914307 -0.003565084 -0.009239957 5 1 -0.000883777 -0.001181427 0.000824888 6 1 -0.000754754 0.000511404 0.000057149 7 1 -0.001616991 0.001092437 0.000784429 8 1 0.000941769 -0.001889200 0.001089799 9 6 0.000100446 -0.045278546 0.024153859 10 1 0.008420819 -0.002828104 -0.006318591 11 6 -0.006983201 0.037022347 0.012526744 12 1 -0.004926481 0.005666971 0.007383882 13 1 0.004421164 -0.000450168 -0.012111958 14 1 0.002474824 0.002484239 -0.008146818 15 6 0.000953998 -0.001167838 -0.004574029 16 1 0.000472062 0.000450223 -0.000352942 17 1 0.001639999 -0.000920900 0.001738311 18 6 0.006912921 0.002757524 -0.006985691 19 1 0.000191075 -0.000351303 0.002938250 20 1 -0.002148791 0.001500810 0.000262427 21 6 0.003211571 0.008456849 -0.016039922 22 6 0.005368363 0.031690661 0.003445966 23 8 -0.003437537 0.009073711 0.001457120 24 8 0.004476352 -0.012664577 0.003245503 25 8 -0.000509122 -0.031385108 -0.010130583 ------------------------------------------------------------------- Cartesian Forces: Max 0.045278546 RMS 0.010684975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039344356 RMS 0.004887697 Search for a saddle point. Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00610 -0.00046 0.00062 0.00432 0.00604 Eigenvalues --- 0.00978 0.01040 0.01333 0.01614 0.02279 Eigenvalues --- 0.02362 0.02787 0.03005 0.03505 0.03790 Eigenvalues --- 0.03951 0.04206 0.04371 0.04604 0.04659 Eigenvalues --- 0.04771 0.04928 0.05368 0.05498 0.05835 Eigenvalues --- 0.05976 0.06346 0.06522 0.06600 0.06988 Eigenvalues --- 0.07477 0.07778 0.08110 0.09081 0.09515 Eigenvalues --- 0.10127 0.10680 0.11021 0.12636 0.13425 Eigenvalues --- 0.15783 0.17464 0.17990 0.19564 0.23714 Eigenvalues --- 0.24274 0.24930 0.25474 0.27689 0.28002 Eigenvalues --- 0.28220 0.28264 0.28328 0.28451 0.28760 Eigenvalues --- 0.29185 0.29299 0.29343 0.29509 0.29616 Eigenvalues --- 0.30094 0.30231 0.31292 0.33653 0.35892 Eigenvalues --- 0.43058 0.47490 0.63121 4.60016 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D27 D67 1 -0.54040 -0.28541 0.17843 0.17204 -0.16732 D70 D63 A33 D62 D26 1 -0.16645 -0.14729 0.14608 -0.13604 0.12378 RFO step: Lambda0=6.943887310D-03 Lambda=-2.75821697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.05000097 RMS(Int)= 0.00236769 Iteration 2 RMS(Cart)= 0.00238535 RMS(Int)= 0.00118379 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00118379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81274 0.00217 0.00000 -0.01639 -0.01683 2.79591 R2 3.03263 0.00209 0.00000 0.02304 0.02240 3.05503 R3 2.06563 -0.00003 0.00000 -0.00010 -0.00010 2.06553 R4 2.08421 0.00017 0.00000 0.00129 0.00129 2.08550 R5 5.40807 -0.00682 0.00000 0.09696 0.09660 5.50467 R6 2.04807 0.00054 0.00000 -0.00215 -0.00215 2.04592 R7 2.79705 0.00200 0.00000 -0.01743 -0.01768 2.77937 R8 2.82016 0.00139 0.00000 0.00307 0.00299 2.82315 R9 5.31418 -0.01031 0.00000 0.03749 0.03815 5.35233 R10 2.05362 0.00007 0.00000 -0.00595 -0.00595 2.04767 R11 2.80901 0.00061 0.00000 -0.01202 -0.01163 2.79738 R12 2.06666 0.00030 0.00000 0.00065 0.00065 2.06731 R13 2.08385 -0.00003 0.00000 -0.00272 -0.00272 2.08113 R14 2.04497 0.00035 0.00000 -0.00597 -0.00597 2.03900 R15 2.52475 0.03934 0.00000 -0.00328 -0.00235 2.52240 R16 2.79418 -0.00351 0.00000 -0.00079 -0.00049 2.79370 R17 2.04546 0.00021 0.00000 0.00106 0.00106 2.04652 R18 2.79870 -0.00408 0.00000 0.00669 0.00663 2.80533 R19 2.06389 0.00062 0.00000 0.00357 0.00357 2.06746 R20 2.08726 0.00024 0.00000 -0.00205 -0.00205 2.08521 R21 2.99283 0.00266 0.00000 0.03173 0.03177 3.02460 R22 2.06792 0.00006 0.00000 -0.00074 -0.00074 2.06717 R23 2.08247 0.00011 0.00000 -0.00074 -0.00074 2.08174 R24 2.66340 0.01112 0.00000 0.01219 0.01200 2.67539 R25 2.27804 0.01293 0.00000 0.00319 0.00319 2.28122 R26 2.64377 0.00068 0.00000 -0.00601 -0.00647 2.63730 R27 2.32965 -0.03286 0.00000 -0.08992 -0.08992 2.23973 A1 1.95105 0.00285 0.00000 0.00498 0.00453 1.95559 A2 1.93385 -0.00117 0.00000 0.00303 0.00289 1.93675 A3 1.89751 0.00013 0.00000 0.01326 0.01369 1.91120 A4 1.93963 -0.00034 0.00000 0.00121 0.00139 1.94101 A5 1.87849 -0.00164 0.00000 -0.01751 -0.01747 1.86102 A6 1.85963 0.00003 0.00000 -0.00581 -0.00596 1.85368 A7 1.56517 0.00158 0.00000 0.02081 0.02183 1.58700 A8 2.06551 0.00283 0.00000 0.03252 0.02954 2.09506 A9 2.07675 -0.00336 0.00000 0.02677 0.02527 2.10201 A10 1.60099 -0.00269 0.00000 -0.10999 -0.10957 1.49142 A11 1.98726 -0.00177 0.00000 -0.06337 -0.06412 1.92313 A12 2.02898 0.00223 0.00000 0.01789 0.00870 2.03768 A13 1.68741 0.00177 0.00000 -0.01739 -0.01636 1.67105 A14 2.06177 0.00174 0.00000 0.03337 0.02739 2.08916 A15 2.00573 -0.00194 0.00000 -0.01101 -0.01268 1.99304 A16 1.65588 -0.00422 0.00000 -0.12787 -0.12548 1.53041 A17 2.00493 -0.00242 0.00000 0.00173 0.00090 2.00583 A18 1.99157 0.00365 0.00000 0.07639 0.07349 2.06505 A19 1.97546 0.00183 0.00000 0.01281 0.01280 1.98826 A20 1.91965 0.00074 0.00000 -0.01028 -0.01061 1.90903 A21 1.89462 -0.00234 0.00000 -0.01613 -0.01596 1.87866 A22 1.93448 -0.00005 0.00000 0.00055 0.00088 1.93536 A23 1.87875 -0.00066 0.00000 0.01258 0.01238 1.89113 A24 1.85610 0.00029 0.00000 -0.00021 -0.00037 1.85573 A25 1.58913 -0.00121 0.00000 -0.01759 -0.01667 1.57246 A26 1.87689 -0.00426 0.00000 -0.00688 -0.00771 1.86917 A27 1.09005 0.00971 0.00000 0.06662 0.06670 1.15675 A28 2.19178 0.00279 0.00000 0.02300 0.02265 2.21443 A29 2.16720 0.00208 0.00000 -0.00518 -0.00603 2.16117 A30 1.91206 -0.00414 0.00000 -0.00996 -0.01011 1.90196 A31 1.75968 0.00041 0.00000 0.01701 0.01660 1.77628 A32 1.88554 -0.00733 0.00000 -0.08620 -0.08595 1.79958 A33 1.21441 0.00853 0.00000 0.00696 0.00697 1.22138 A34 2.17203 0.00407 0.00000 0.04169 0.04148 2.21351 A35 1.89363 -0.00154 0.00000 0.00734 0.00689 1.90052 A36 2.19343 -0.00285 0.00000 -0.03399 -0.03577 2.15767 A37 1.94320 -0.00098 0.00000 0.00624 0.00645 1.94964 A38 1.81304 0.00069 0.00000 0.01687 0.01771 1.83075 A39 1.98546 0.00260 0.00000 0.01266 0.01129 1.99675 A40 1.86970 0.00028 0.00000 0.00719 0.00655 1.87625 A41 1.95475 -0.00034 0.00000 -0.01808 -0.01791 1.93683 A42 1.88753 -0.00238 0.00000 -0.02358 -0.02315 1.86438 A43 1.96120 0.00196 0.00000 0.00048 -0.00118 1.96002 A44 1.88662 0.00029 0.00000 0.01026 0.01108 1.89771 A45 1.90640 0.00003 0.00000 0.01647 0.01646 1.92286 A46 1.93281 0.00046 0.00000 0.00759 0.00711 1.93992 A47 1.91728 -0.00296 0.00000 -0.03070 -0.02926 1.88802 A48 1.85624 0.00017 0.00000 -0.00348 -0.00389 1.85235 A49 1.84214 -0.00196 0.00000 0.00908 0.00853 1.85066 A50 2.32657 -0.00104 0.00000 0.01172 0.01007 2.33664 A51 2.08868 0.00326 0.00000 -0.00078 -0.00247 2.08621 A52 1.85615 -0.00040 0.00000 0.00097 0.00104 1.85719 A53 2.30437 0.00065 0.00000 -0.01106 -0.01126 2.29311 A54 2.12215 -0.00029 0.00000 0.00926 0.00902 2.13116 A55 1.92043 0.00802 0.00000 -0.00838 -0.00827 1.91216 D1 -1.28909 -0.00025 0.00000 0.03819 0.03841 -1.25067 D2 -2.89115 0.00192 0.00000 0.15157 0.15202 -2.73913 D3 0.75898 -0.00230 0.00000 -0.01598 -0.01660 0.74238 D4 0.88479 0.00053 0.00000 0.04570 0.04578 0.93057 D5 -0.71728 0.00270 0.00000 0.15908 0.15939 -0.55789 D6 2.93286 -0.00152 0.00000 -0.00847 -0.00923 2.92363 D7 2.92286 -0.00003 0.00000 0.04830 0.04846 2.97132 D8 1.32079 0.00214 0.00000 0.16168 0.16207 1.48286 D9 -1.31226 -0.00208 0.00000 -0.00587 -0.00655 -1.31881 D10 0.07296 -0.00163 0.00000 -0.04061 -0.04112 0.03184 D11 2.24730 0.00023 0.00000 -0.03837 -0.03879 2.20851 D12 -2.01174 -0.00035 0.00000 -0.05344 -0.05371 -2.06544 D13 -2.09769 -0.00195 0.00000 -0.04918 -0.04935 -2.14705 D14 0.07664 -0.00010 0.00000 -0.04694 -0.04703 0.02962 D15 2.10080 -0.00068 0.00000 -0.06201 -0.06194 2.03885 D16 2.15547 -0.00084 0.00000 -0.03255 -0.03284 2.12263 D17 -1.95338 0.00102 0.00000 -0.03031 -0.03051 -1.98388 D18 0.07078 0.00044 0.00000 -0.04538 -0.04543 0.02535 D19 -0.93875 -0.00487 0.00000 -0.06869 -0.06871 -1.00746 D20 1.29582 -0.00350 0.00000 -0.05294 -0.05305 1.24277 D21 3.09977 -0.00433 0.00000 -0.04779 -0.04753 3.05224 D22 1.12682 -0.00201 0.00000 -0.03658 -0.03882 1.08801 D23 -2.92179 -0.00065 0.00000 -0.02084 -0.02315 -2.94494 D24 -1.11784 -0.00147 0.00000 -0.01569 -0.01763 -1.13547 D25 -3.06515 -0.00142 0.00000 -0.09260 -0.09042 3.12762 D26 -0.83058 -0.00005 0.00000 -0.07685 -0.07475 -0.90533 D27 0.97337 -0.00088 0.00000 -0.07171 -0.06923 0.90414 D28 -0.77657 0.00358 0.00000 0.09363 0.09318 -0.68339 D29 -2.91469 0.00152 0.00000 0.07660 0.07712 -2.83756 D30 1.35574 0.00115 0.00000 0.06649 0.06669 1.42243 D31 1.03458 0.00242 0.00000 0.09321 0.09113 1.12571 D32 -1.10354 0.00036 0.00000 0.07619 0.07507 -1.02847 D33 -3.11630 -0.00001 0.00000 0.06608 0.06464 -3.05166 D34 2.86318 -0.00077 0.00000 -0.07460 -0.07584 2.78735 D35 0.72507 -0.00283 0.00000 -0.09163 -0.09190 0.63317 D36 -1.28769 -0.00320 0.00000 -0.10174 -0.10233 -1.39002 D37 1.25285 0.00162 0.00000 0.03136 0.03063 1.28348 D38 -0.91342 -0.00069 0.00000 0.03491 0.03437 -0.87904 D39 -2.93655 -0.00063 0.00000 0.02760 0.02710 -2.90945 D40 2.98399 -0.00190 0.00000 -0.11889 -0.11905 2.86493 D41 0.81772 -0.00421 0.00000 -0.11534 -0.11532 0.70241 D42 -1.20541 -0.00415 0.00000 -0.12265 -0.12259 -1.32800 D43 -0.86644 0.00420 0.00000 0.04467 0.04447 -0.82197 D44 -3.03270 0.00188 0.00000 0.04822 0.04821 -2.98450 D45 1.22735 0.00195 0.00000 0.04090 0.04094 1.26828 D46 -1.00696 0.00200 0.00000 -0.03163 -0.03106 -1.03801 D47 1.29521 0.00306 0.00000 -0.01914 -0.01852 1.27669 D48 -2.85477 0.00299 0.00000 -0.03448 -0.03374 -2.88851 D49 -3.08575 0.00070 0.00000 -0.03961 -0.04009 -3.12584 D50 -0.78358 0.00176 0.00000 -0.02713 -0.02756 -0.81114 D51 1.34962 0.00169 0.00000 -0.04247 -0.04278 1.30685 D52 1.11294 -0.00022 0.00000 -0.05459 -0.05548 1.05746 D53 -2.86808 0.00084 0.00000 -0.04210 -0.04294 -2.91103 D54 -0.73488 0.00077 0.00000 -0.05744 -0.05816 -0.79304 D55 3.08565 -0.00198 0.00000 0.02565 0.02490 3.11055 D56 -1.19090 -0.00172 0.00000 0.04607 0.04556 -1.14534 D57 0.85711 -0.00284 0.00000 0.03459 0.03457 0.89168 D58 1.15000 -0.00133 0.00000 0.05437 0.05368 1.20368 D59 -3.12655 -0.00107 0.00000 0.07479 0.07435 -3.05220 D60 -1.07854 -0.00220 0.00000 0.06331 0.06335 -1.01519 D61 -0.73610 0.00321 0.00000 0.16672 0.16778 -0.56832 D62 1.27054 0.00346 0.00000 0.18714 0.18844 1.45898 D63 -2.96464 0.00234 0.00000 0.17566 0.17745 -2.78719 D64 -0.12075 -0.00036 0.00000 0.04025 0.04009 -0.08066 D65 -2.23059 0.00671 0.00000 0.11624 0.11743 -2.11316 D66 1.13422 0.00865 0.00000 0.05322 0.05302 1.18724 D67 1.70244 -0.00405 0.00000 0.02294 0.02276 1.72520 D68 -0.40741 0.00302 0.00000 0.09893 0.10011 -0.30730 D69 2.95741 0.00496 0.00000 0.03591 0.03569 2.99310 D70 -1.27738 -0.00899 0.00000 -0.02797 -0.02785 -1.30523 D71 2.89596 -0.00192 0.00000 0.04802 0.04950 2.94546 D72 -0.02241 0.00002 0.00000 -0.01500 -0.01492 -0.03733 D73 -1.72076 0.00115 0.00000 0.02094 0.02210 -1.69866 D74 1.67346 -0.00055 0.00000 -0.07502 -0.07468 1.59878 D75 -2.95623 -0.00421 0.00000 -0.01776 -0.01662 -2.97284 D76 0.43799 -0.00590 0.00000 -0.11372 -0.11339 0.32460 D77 0.02637 0.00074 0.00000 0.03546 0.03536 0.06173 D78 -2.86260 -0.00095 0.00000 -0.06050 -0.06142 -2.92402 D79 1.66776 0.00260 0.00000 0.00731 0.00701 1.67476 D80 -1.50887 0.00121 0.00000 -0.02086 -0.02161 -1.53048 D81 0.01013 -0.00097 0.00000 -0.01114 -0.01119 -0.00106 D82 3.11669 -0.00236 0.00000 -0.03931 -0.03980 3.07689 D83 -2.90480 -0.00012 0.00000 -0.08739 -0.08523 -2.99004 D84 0.20176 -0.00151 0.00000 -0.11556 -0.11385 0.08791 D85 -0.04741 -0.00045 0.00000 -0.10510 -0.10567 -0.15308 D86 2.06439 0.00160 0.00000 -0.08624 -0.08712 1.97728 D87 -2.17354 0.00028 0.00000 -0.10472 -0.10534 -2.27888 D88 -2.26998 -0.00100 0.00000 -0.10881 -0.10854 -2.37852 D89 -0.15817 0.00105 0.00000 -0.08995 -0.08999 -0.24816 D90 1.88708 -0.00027 0.00000 -0.10843 -0.10821 1.77887 D91 1.95693 0.00035 0.00000 -0.09222 -0.09245 1.86448 D92 -2.21446 0.00240 0.00000 -0.07336 -0.07390 -2.28835 D93 -0.16921 0.00108 0.00000 -0.09183 -0.09212 -0.26132 D94 -0.01962 -0.00160 0.00000 -0.04261 -0.04257 -0.06220 D95 2.91106 -0.00080 0.00000 0.03944 0.03939 2.95046 D96 0.00692 0.00148 0.00000 0.03419 0.03393 0.04085 D97 -3.10413 0.00267 0.00000 0.05923 0.05975 -3.04438 Item Value Threshold Converged? Maximum Force 0.039344 0.000450 NO RMS Force 0.004888 0.000300 NO Maximum Displacement 0.185929 0.001800 NO RMS Displacement 0.050206 0.001200 NO Predicted change in Energy=-1.330279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162601 -1.210611 0.050347 2 6 0 0.274501 -1.297558 0.391216 3 6 0 -0.615438 1.330964 0.262305 4 6 0 -1.683038 0.319179 0.000772 5 1 0 -1.374367 -1.730974 -0.887256 6 1 0 -1.757115 -1.721433 0.827230 7 1 0 -2.170246 0.505891 -0.960761 8 1 0 -2.463099 0.431392 0.770021 9 6 0 1.007426 -0.254055 -2.227788 10 1 0 0.477582 -1.065884 -2.701520 11 6 0 0.672662 1.037988 -2.243104 12 1 0 -0.010685 1.523388 -2.928855 13 1 0 -0.785203 2.369551 0.004112 14 1 0 0.846831 -2.171709 0.107603 15 6 0 0.231468 1.029101 1.438292 16 1 0 1.017618 1.777831 1.573673 17 1 0 -0.448863 1.102017 2.303985 18 6 0 0.841255 -0.450677 1.451769 19 1 0 1.929349 -0.430192 1.341083 20 1 0 0.642425 -0.895283 2.439864 21 6 0 2.158251 -0.441689 -1.318972 22 6 0 1.553562 1.773947 -1.301735 23 8 0 2.413305 0.826635 -0.743933 24 8 0 2.925437 -1.351620 -1.117196 25 8 0 1.640757 2.928971 -1.050641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479531 0.000000 3 C 2.608432 2.778082 0.000000 4 C 1.616654 2.568705 1.493947 0.000000 5 H 1.093033 2.130987 3.357518 2.255437 0.000000 6 H 1.103600 2.120670 3.307521 2.202866 1.756715 7 H 2.232503 3.325215 2.143376 1.093973 2.375372 8 H 2.214814 3.259941 2.116803 1.101286 2.933893 9 C 3.288452 2.912947 3.368462 3.540293 3.106647 10 H 3.206855 3.108043 3.965329 3.726803 2.676493 11 C 3.699231 3.543014 2.832333 3.331815 3.700785 12 H 4.204439 4.365998 3.253653 3.581843 4.076595 13 H 3.600295 3.836732 1.083580 2.238335 4.237447 14 H 2.228184 1.082653 3.798800 3.551925 2.473401 15 C 2.980962 2.551777 1.480309 2.497156 3.950303 16 H 4.000583 3.377639 2.141553 3.448946 4.908103 17 H 3.307046 3.152761 2.061218 2.727785 4.366510 18 C 2.560649 1.470779 2.590564 3.011665 3.466869 19 H 3.440234 2.095971 3.277404 3.925217 4.191905 20 H 3.011203 2.119941 3.358594 3.582159 3.979391 21 C 3.673464 2.684357 3.651861 4.132330 3.785238 22 C 4.255967 3.733126 2.710538 3.780008 4.585743 23 O 4.191463 3.221063 3.231122 4.194297 4.572567 24 O 4.253833 3.050524 4.651567 5.027869 4.322627 25 O 5.119290 4.670027 3.060697 4.354778 5.552725 6 7 8 9 10 6 H 0.000000 7 H 2.885925 0.000000 8 H 2.266350 1.756963 0.000000 9 C 4.373674 3.504351 4.636943 0.000000 10 H 4.227966 3.537190 4.789680 1.078991 0.000000 11 C 4.790112 3.163804 4.390886 1.334795 2.162055 12 H 5.261849 3.093929 4.570391 2.165029 2.644696 13 H 4.284657 2.514468 2.675520 3.883066 4.551624 14 H 2.738822 4.172972 4.262695 3.026093 3.041442 15 C 3.448666 3.434739 2.839812 3.960902 4.646244 16 H 4.527822 4.266575 3.817610 4.310427 5.162910 17 H 3.444444 3.738594 2.619146 4.949412 5.532917 18 C 2.959121 3.975482 3.487346 3.688552 4.214327 19 H 3.939716 4.793893 4.512431 3.690231 4.342162 20 H 3.006809 4.630189 3.767322 4.725608 5.146854 21 C 4.644784 4.445460 5.146167 1.478362 2.264003 22 C 5.264101 3.948541 4.714679 2.295350 3.343916 23 O 5.133577 4.599873 5.121288 2.312188 3.340779 24 O 5.083684 5.425938 5.981391 2.473222 2.929799 25 O 6.057903 4.516983 5.137542 3.452309 4.476298 11 12 13 14 15 11 C 0.000000 12 H 1.082974 0.000000 13 H 2.991389 3.149312 0.000000 14 H 3.982250 4.858925 4.826726 0.000000 15 C 3.707749 4.401696 2.210723 3.520595 0.000000 16 H 3.903095 4.625463 2.462482 4.216325 1.094055 17 H 4.683795 5.268033 2.647486 4.149722 1.103445 18 C 3.987058 4.879816 3.562971 2.183750 1.600552 19 H 4.072003 5.080608 4.122481 2.392947 2.240935 20 H 5.066422 5.924497 4.316266 2.666549 2.208005 21 C 2.291384 3.340290 4.279900 2.597673 3.671270 22 C 1.484519 2.270940 2.744049 4.248988 3.132168 23 O 2.306951 3.336927 3.629134 3.488412 3.092493 24 O 3.471727 4.490945 5.373387 2.548192 4.410876 25 O 2.436184 2.868905 2.703837 5.290442 3.433713 16 17 18 19 20 16 H 0.000000 17 H 1.772187 0.000000 18 C 2.238797 2.191240 0.000000 19 H 2.400150 2.988434 1.093901 0.000000 20 H 2.834889 2.280039 1.101607 1.754936 0.000000 21 C 3.820302 4.722911 3.067827 2.669910 4.078274 22 C 2.924932 4.178805 3.610833 3.461782 4.685565 23 O 2.867755 4.190185 2.987302 2.482161 4.029588 24 O 4.546869 5.395435 3.428570 2.807910 4.251243 25 O 2.932652 4.354054 4.280570 4.133715 5.273064 21 22 23 24 25 21 C 0.000000 22 C 2.296734 0.000000 23 O 1.415757 1.395600 0.000000 24 O 1.207171 3.418371 2.268568 0.000000 25 O 3.420694 1.185214 2.260689 4.469708 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177565 -0.807652 -0.894714 2 6 0 -1.290821 -1.346241 0.160094 3 6 0 -1.163339 1.424098 -0.003336 4 6 0 -2.119873 0.806201 -0.970354 5 1 0 -1.949726 -1.257416 -1.864520 6 1 0 -3.223949 -1.076022 -0.668903 7 1 0 -1.891652 1.113651 -1.995131 8 1 0 -3.129621 1.186892 -0.750547 9 6 0 1.067193 -0.670934 -1.411209 10 1 0 0.702463 -1.280100 -2.223680 11 6 0 1.181388 0.658877 -1.395745 12 1 0 1.184557 1.320114 -2.253409 13 1 0 -0.854205 2.453915 -0.137728 14 1 0 -0.933392 -2.366357 0.098903 15 6 0 -1.269844 0.897175 1.375911 16 1 0 -0.531673 1.354046 2.041740 17 1 0 -2.269105 1.211086 1.723084 18 6 0 -1.224005 -0.699377 1.479296 19 1 0 -0.317083 -1.035932 1.990021 20 1 0 -2.068132 -1.027487 2.106458 21 6 0 1.379852 -1.195914 -0.065031 22 6 0 1.527175 1.095642 -0.019714 23 8 0 1.603286 -0.063155 0.754299 24 8 0 1.599172 -2.299378 0.372607 25 8 0 1.775110 2.166577 0.423410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0726599 0.8367285 0.6800485 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.3427845658 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.09D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 -0.016740 -0.004657 -0.002158 Ang= -2.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.780902351 A.U. after 16 cycles NFock= 16 Conv=0.90D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153511 0.006644463 0.004068114 2 6 -0.002943298 -0.014983707 0.000077969 3 6 -0.013285071 -0.001113174 0.003220582 4 6 0.003755992 0.001176667 -0.009259714 5 1 -0.000453565 -0.000667709 0.000145491 6 1 -0.000214288 0.001308038 -0.000034492 7 1 -0.001509643 0.001512900 0.000776755 8 1 0.001118358 -0.002391085 0.001736659 9 6 0.005590580 -0.040320034 0.022010919 10 1 0.006133530 -0.003374220 -0.006459812 11 6 -0.010884968 0.035590885 0.013120186 12 1 -0.002978944 0.002248146 0.005044336 13 1 0.004161761 -0.001066144 -0.007517939 14 1 0.001109757 0.002202106 -0.008007404 15 6 0.001883479 0.004028469 -0.002008060 16 1 -0.000634456 -0.000349419 0.000032834 17 1 0.001557629 -0.001329483 0.001952514 18 6 0.002843513 0.003675593 -0.004777584 19 1 0.000597676 -0.000570858 0.002165348 20 1 -0.002290814 0.001909975 0.000232416 21 6 0.004977072 0.008536490 -0.007458943 22 6 -0.002979339 -0.034079077 -0.018014716 23 8 0.000392338 -0.003168480 -0.001190695 24 8 -0.000734835 -0.007380941 0.000954237 25 8 0.004634024 0.041960597 0.009190999 ------------------------------------------------------------------- Cartesian Forces: Max 0.041960597 RMS 0.010486954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043179038 RMS 0.004887398 Search for a saddle point. Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02189 -0.00216 0.00061 0.00465 0.00594 Eigenvalues --- 0.01005 0.01248 0.01366 0.01670 0.02282 Eigenvalues --- 0.02583 0.02990 0.03027 0.03481 0.03757 Eigenvalues --- 0.03937 0.04246 0.04354 0.04576 0.04627 Eigenvalues --- 0.04752 0.04897 0.05349 0.05495 0.05836 Eigenvalues --- 0.05996 0.06357 0.06497 0.06614 0.06998 Eigenvalues --- 0.07449 0.07753 0.08059 0.09182 0.09525 Eigenvalues --- 0.10142 0.10662 0.11003 0.12643 0.13367 Eigenvalues --- 0.15667 0.17346 0.17859 0.19603 0.23606 Eigenvalues --- 0.24216 0.24842 0.25459 0.27692 0.28000 Eigenvalues --- 0.28180 0.28262 0.28322 0.28434 0.28752 Eigenvalues --- 0.29182 0.29275 0.29338 0.29507 0.29627 Eigenvalues --- 0.30073 0.30175 0.31602 0.33623 0.37784 Eigenvalues --- 0.43245 0.48486 0.63121 4.60426 Eigenvectors required to have negative eigenvalues: R9 R5 D62 D63 D8 1 0.24347 0.22197 0.21113 0.20022 0.18431 D61 R27 D5 D25 D85 1 0.17846 0.17423 0.16101 -0.13870 -0.13518 RFO step: Lambda0=1.512846265D-03 Lambda=-1.94828716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03964945 RMS(Int)= 0.00341828 Iteration 2 RMS(Cart)= 0.00551339 RMS(Int)= 0.00029157 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00029154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79591 0.00162 0.00000 -0.00030 -0.00045 2.79546 R2 3.05503 0.00187 0.00000 -0.00156 -0.00172 3.05331 R3 2.06553 0.00028 0.00000 0.00010 0.00010 2.06564 R4 2.08550 -0.00051 0.00000 -0.00135 -0.00135 2.08415 R5 5.50467 -0.00728 0.00000 -0.10248 -0.10230 5.40237 R6 2.04592 0.00091 0.00000 -0.00174 -0.00174 2.04417 R7 2.77937 0.00316 0.00000 0.00589 0.00605 2.78542 R8 2.82315 -0.00152 0.00000 -0.00350 -0.00349 2.81966 R9 5.35233 -0.00805 0.00000 -0.24705 -0.24708 5.10525 R10 2.04767 0.00012 0.00000 -0.00002 -0.00002 2.04765 R11 2.79738 0.00092 0.00000 -0.00447 -0.00469 2.79269 R12 2.06731 0.00025 0.00000 -0.00093 -0.00093 2.06638 R13 2.08113 0.00018 0.00000 -0.00093 -0.00093 2.08020 R14 2.03900 0.00236 0.00000 0.00241 0.00241 2.04140 R15 2.52240 0.03604 0.00000 -0.01417 -0.01364 2.50876 R16 2.79370 -0.00462 0.00000 -0.01318 -0.01330 2.78040 R17 2.04652 -0.00031 0.00000 -0.00106 -0.00106 2.04547 R18 2.80533 -0.00272 0.00000 -0.00275 -0.00241 2.80292 R19 2.06746 -0.00069 0.00000 -0.00307 -0.00307 2.06440 R20 2.08521 0.00048 0.00000 -0.00030 -0.00030 2.08490 R21 3.02460 0.00188 0.00000 0.00758 0.00746 3.03206 R22 2.06717 0.00036 0.00000 -0.00028 -0.00028 2.06689 R23 2.08174 -0.00015 0.00000 -0.00189 -0.00189 2.07985 R24 2.67539 0.00348 0.00000 0.00995 0.00954 2.68494 R25 2.28122 0.00526 0.00000 -0.00240 -0.00240 2.27882 R26 2.63730 0.00780 0.00000 -0.00093 -0.00103 2.63627 R27 2.23973 0.04318 0.00000 0.01973 0.01973 2.25946 A1 1.95559 0.00275 0.00000 0.00902 0.00891 1.96449 A2 1.93675 -0.00139 0.00000 -0.00371 -0.00376 1.93299 A3 1.91120 0.00030 0.00000 0.00211 0.00218 1.91339 A4 1.94101 -0.00047 0.00000 -0.01038 -0.01032 1.93069 A5 1.86102 -0.00174 0.00000 0.00360 0.00357 1.86459 A6 1.85368 0.00042 0.00000 -0.00066 -0.00066 1.85301 A7 1.58700 0.00135 0.00000 0.00000 -0.00042 1.58658 A8 2.09506 0.00205 0.00000 0.00542 0.00470 2.09976 A9 2.10201 -0.00405 0.00000 -0.01024 -0.01044 2.09157 A10 1.49142 -0.00272 0.00000 -0.03956 -0.03902 1.45240 A11 1.92313 -0.00075 0.00000 -0.02209 -0.02206 1.90107 A12 2.03768 0.00289 0.00000 0.02550 0.02428 2.06196 A13 1.67105 0.00133 0.00000 0.02162 0.02155 1.69260 A14 2.08916 0.00088 0.00000 -0.01030 -0.01025 2.07891 A15 1.99304 -0.00046 0.00000 0.00411 0.00410 1.99715 A16 1.53041 -0.00287 0.00000 -0.02413 -0.02388 1.50653 A17 2.00583 -0.00107 0.00000 -0.00079 -0.00108 2.00476 A18 2.06505 0.00111 0.00000 0.00675 0.00670 2.07175 A19 1.98826 0.00099 0.00000 -0.00919 -0.00911 1.97916 A20 1.90903 0.00124 0.00000 0.00157 0.00143 1.91046 A21 1.87866 -0.00242 0.00000 -0.00221 -0.00210 1.87655 A22 1.93536 0.00009 0.00000 0.00694 0.00701 1.94237 A23 1.89113 -0.00038 0.00000 0.00218 0.00202 1.89316 A24 1.85573 0.00034 0.00000 0.00110 0.00110 1.85683 A25 1.57246 -0.00084 0.00000 -0.02814 -0.02795 1.54451 A26 1.86917 -0.00374 0.00000 -0.00821 -0.00852 1.86065 A27 1.15675 0.00772 0.00000 0.05138 0.05102 1.20777 A28 2.21443 0.00201 0.00000 -0.00930 -0.01004 2.20439 A29 2.16117 0.00105 0.00000 -0.00251 -0.00250 2.15867 A30 1.90196 -0.00270 0.00000 0.01244 0.01318 1.91514 A31 1.77628 -0.00024 0.00000 0.02413 0.02456 1.80084 A32 1.79958 -0.00513 0.00000 -0.04345 -0.04368 1.75591 A33 1.22138 0.00817 0.00000 0.06860 0.06890 1.29028 A34 2.21351 0.00245 0.00000 0.01087 0.01068 2.22419 A35 1.90052 -0.00181 0.00000 -0.00394 -0.00507 1.89544 A36 2.15767 -0.00099 0.00000 -0.01378 -0.01345 2.14421 A37 1.94964 -0.00019 0.00000 0.01263 0.01272 1.96237 A38 1.83075 0.00123 0.00000 0.00484 0.00484 1.83560 A39 1.99675 0.00094 0.00000 -0.00666 -0.00697 1.98978 A40 1.87625 -0.00007 0.00000 -0.00124 -0.00135 1.87491 A41 1.93683 0.00017 0.00000 0.00060 0.00065 1.93748 A42 1.86438 -0.00220 0.00000 -0.01095 -0.01080 1.85358 A43 1.96002 0.00218 0.00000 0.00134 0.00158 1.96161 A44 1.89771 -0.00034 0.00000 -0.00011 -0.00017 1.89753 A45 1.92286 0.00030 0.00000 0.00359 0.00352 1.92638 A46 1.93992 0.00047 0.00000 -0.00196 -0.00219 1.93773 A47 1.88802 -0.00312 0.00000 -0.00505 -0.00497 1.88305 A48 1.85235 0.00041 0.00000 0.00230 0.00232 1.85467 A49 1.85066 -0.00050 0.00000 -0.00687 -0.00702 1.84364 A50 2.33664 -0.00395 0.00000 0.00049 0.00051 2.33714 A51 2.08621 0.00444 0.00000 0.00857 0.00858 2.09479 A52 1.85719 -0.00308 0.00000 0.00103 0.00162 1.85880 A53 2.29311 0.00281 0.00000 0.01350 0.01317 2.30628 A54 2.13116 0.00024 0.00000 -0.01526 -0.01557 2.11560 A55 1.91216 0.00811 0.00000 -0.00299 -0.00310 1.90907 D1 -1.25067 -0.00053 0.00000 0.03655 0.03668 -1.21400 D2 -2.73913 0.00190 0.00000 0.08244 0.08230 -2.65683 D3 0.74238 -0.00169 0.00000 0.00729 0.00742 0.74980 D4 0.93057 -0.00015 0.00000 0.02685 0.02691 0.95748 D5 -0.55789 0.00228 0.00000 0.07274 0.07253 -0.48536 D6 2.92363 -0.00131 0.00000 -0.00240 -0.00235 2.92128 D7 2.97132 -0.00027 0.00000 0.02514 0.02520 2.99652 D8 1.48286 0.00216 0.00000 0.07102 0.07083 1.55369 D9 -1.31881 -0.00143 0.00000 -0.00412 -0.00406 -1.32287 D10 0.03184 -0.00196 0.00000 -0.01028 -0.01047 0.02137 D11 2.20851 -0.00015 0.00000 -0.00666 -0.00682 2.20169 D12 -2.06544 -0.00041 0.00000 -0.00574 -0.00592 -2.07136 D13 -2.14705 -0.00185 0.00000 -0.00427 -0.00432 -2.15137 D14 0.02962 -0.00003 0.00000 -0.00066 -0.00067 0.02895 D15 2.03885 -0.00029 0.00000 0.00026 0.00023 2.03908 D16 2.12263 -0.00111 0.00000 -0.00021 -0.00026 2.12237 D17 -1.98388 0.00070 0.00000 0.00341 0.00339 -1.98049 D18 0.02535 0.00044 0.00000 0.00433 0.00429 0.02964 D19 -1.00746 -0.00409 0.00000 0.02906 0.02883 -0.97863 D20 1.24277 -0.00320 0.00000 0.00584 0.00569 1.24846 D21 3.05224 -0.00318 0.00000 0.03355 0.03370 3.08594 D22 1.08801 -0.00207 0.00000 0.03558 0.03514 1.12315 D23 -2.94494 -0.00118 0.00000 0.01236 0.01199 -2.93295 D24 -1.13547 -0.00116 0.00000 0.04007 0.04000 -1.09547 D25 3.12762 -0.00006 0.00000 0.04601 0.04582 -3.10975 D26 -0.90533 0.00082 0.00000 0.02278 0.02268 -0.88265 D27 0.90414 0.00085 0.00000 0.05049 0.05068 0.95482 D28 -0.68339 0.00291 0.00000 0.00410 0.00403 -0.67935 D29 -2.83756 0.00107 0.00000 0.00577 0.00588 -2.83168 D30 1.42243 0.00061 0.00000 0.00108 0.00122 1.42365 D31 1.12571 0.00199 0.00000 -0.01657 -0.01668 1.10903 D32 -1.02847 0.00015 0.00000 -0.01490 -0.01483 -1.04329 D33 -3.05166 -0.00031 0.00000 -0.01960 -0.01949 -3.07115 D34 2.78735 -0.00047 0.00000 -0.06515 -0.06574 2.72160 D35 0.63317 -0.00230 0.00000 -0.06348 -0.06389 0.56928 D36 -1.39002 -0.00277 0.00000 -0.06818 -0.06855 -1.45858 D37 1.28348 0.00194 0.00000 0.00739 0.00717 1.29065 D38 -0.87904 -0.00052 0.00000 0.00678 0.00666 -0.87238 D39 -2.90945 -0.00076 0.00000 0.00028 0.00016 -2.90929 D40 2.86493 -0.00053 0.00000 -0.00926 -0.00938 2.85555 D41 0.70241 -0.00299 0.00000 -0.00987 -0.00989 0.69252 D42 -1.32800 -0.00323 0.00000 -0.01637 -0.01639 -1.34438 D43 -0.82197 0.00259 0.00000 -0.00584 -0.00603 -0.82800 D44 -2.98450 0.00012 0.00000 -0.00645 -0.00653 -2.99103 D45 1.26828 -0.00012 0.00000 -0.01295 -0.01303 1.25525 D46 -1.03801 0.00098 0.00000 0.01541 0.01588 -1.02213 D47 1.27669 0.00110 0.00000 0.01847 0.01842 1.29511 D48 -2.88851 0.00193 0.00000 0.01964 0.01859 -2.86992 D49 -3.12584 0.00035 0.00000 0.02778 0.02849 -3.09735 D50 -0.81114 0.00047 0.00000 0.03083 0.03104 -0.78010 D51 1.30685 0.00130 0.00000 0.03200 0.03121 1.33805 D52 1.05746 0.00083 0.00000 0.03278 0.03330 1.09075 D53 -2.91103 0.00095 0.00000 0.03583 0.03584 -2.87519 D54 -0.79304 0.00177 0.00000 0.03700 0.03601 -0.75703 D55 3.11055 -0.00073 0.00000 0.02210 0.02205 3.13260 D56 -1.14534 -0.00020 0.00000 0.02962 0.02966 -1.11568 D57 0.89168 -0.00159 0.00000 0.01588 0.01597 0.90765 D58 1.20368 -0.00145 0.00000 -0.00760 -0.00755 1.19613 D59 -3.05220 -0.00092 0.00000 -0.00009 0.00006 -3.05215 D60 -1.01519 -0.00231 0.00000 -0.01382 -0.01363 -1.02882 D61 -0.56832 0.00227 0.00000 0.01979 0.01974 -0.54858 D62 1.45898 0.00280 0.00000 0.02730 0.02735 1.48633 D63 -2.78719 0.00141 0.00000 0.01357 0.01366 -2.77353 D64 -0.08066 -0.00035 0.00000 -0.01878 -0.01951 -0.10017 D65 -2.11316 0.00551 0.00000 0.01227 0.01166 -2.10150 D66 1.18724 0.00806 0.00000 0.06077 0.06035 1.24759 D67 1.72520 -0.00365 0.00000 -0.06817 -0.06843 1.65677 D68 -0.30730 0.00222 0.00000 -0.03712 -0.03726 -0.34456 D69 2.99310 0.00476 0.00000 0.01138 0.01144 3.00453 D70 -1.30523 -0.00716 0.00000 -0.07453 -0.07494 -1.38017 D71 2.94546 -0.00130 0.00000 -0.04349 -0.04378 2.90168 D72 -0.03733 0.00125 0.00000 0.00502 0.00492 -0.03241 D73 -1.69866 0.00019 0.00000 0.00153 0.00120 -1.69747 D74 1.59878 -0.00023 0.00000 -0.01658 -0.01684 1.58193 D75 -2.97284 -0.00439 0.00000 -0.00435 -0.00437 -2.97721 D76 0.32460 -0.00482 0.00000 -0.02246 -0.02241 0.30219 D77 0.06173 -0.00093 0.00000 0.00120 0.00132 0.06305 D78 -2.92402 -0.00135 0.00000 -0.01691 -0.01672 -2.94074 D79 1.67476 0.00152 0.00000 0.03904 0.03909 1.71385 D80 -1.53048 0.00101 0.00000 0.02504 0.02515 -1.50533 D81 -0.00106 -0.00131 0.00000 -0.00995 -0.00990 -0.01096 D82 3.07689 -0.00182 0.00000 -0.02396 -0.02385 3.05304 D83 -2.99004 0.00075 0.00000 0.03397 0.03347 -2.95657 D84 0.08791 0.00024 0.00000 0.01996 0.01952 0.10743 D85 -0.15308 -0.00003 0.00000 -0.00842 -0.00841 -0.16149 D86 1.97728 0.00143 0.00000 -0.00903 -0.00910 1.96818 D87 -2.27888 0.00033 0.00000 -0.01033 -0.01043 -2.28931 D88 -2.37852 -0.00070 0.00000 -0.02080 -0.02069 -2.39921 D89 -0.24816 0.00076 0.00000 -0.02140 -0.02138 -0.26954 D90 1.77887 -0.00033 0.00000 -0.02271 -0.02271 1.75616 D91 1.86448 0.00057 0.00000 -0.01324 -0.01317 1.85131 D92 -2.28835 0.00203 0.00000 -0.01385 -0.01386 -2.30221 D93 -0.26132 0.00094 0.00000 -0.01515 -0.01519 -0.27651 D94 -0.06220 -0.00042 0.00000 -0.00713 -0.00717 -0.06936 D95 2.95046 -0.00089 0.00000 0.00724 0.00722 2.95767 D96 0.04085 0.00087 0.00000 0.01040 0.01041 0.05126 D97 -3.04438 0.00119 0.00000 0.02158 0.02130 -3.02308 Item Value Threshold Converged? Maximum Force 0.043179 0.000450 NO RMS Force 0.004887 0.000300 NO Maximum Displacement 0.231436 0.001800 NO RMS Displacement 0.041523 0.001200 NO Predicted change in Energy=-7.336563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.161537 -1.219553 0.058369 2 6 0 0.277049 -1.305241 0.392200 3 6 0 -0.619319 1.316396 0.221672 4 6 0 -1.688770 0.305488 -0.024699 5 1 0 -1.375657 -1.752104 -0.871889 6 1 0 -1.754232 -1.720133 0.842260 7 1 0 -2.176292 0.470375 -0.989495 8 1 0 -2.468564 0.428748 0.742421 9 6 0 0.980579 -0.242897 -2.166957 10 1 0 0.418378 -1.044889 -2.622709 11 6 0 0.644928 1.041435 -2.149956 12 1 0 -0.050473 1.548522 -2.806385 13 1 0 -0.790532 2.346319 -0.068279 14 1 0 0.865060 -2.150356 0.060290 15 6 0 0.218600 1.042923 1.407874 16 1 0 0.995538 1.797179 1.552359 17 1 0 -0.468964 1.107852 2.268267 18 6 0 0.839444 -0.436210 1.441544 19 1 0 1.926961 -0.407962 1.328395 20 1 0 0.644092 -0.862309 2.437343 21 6 0 2.179894 -0.453801 -1.341153 22 6 0 1.588241 1.765273 -1.263262 23 8 0 2.474488 0.810600 -0.763923 24 8 0 2.941705 -1.376816 -1.193239 25 8 0 1.721157 2.926329 -1.010539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479296 0.000000 3 C 2.598404 2.775884 0.000000 4 C 1.615742 2.575402 1.492099 0.000000 5 H 1.093087 2.128156 3.344192 2.247100 0.000000 6 H 1.102884 2.121508 3.300555 2.204324 1.755748 7 H 2.232399 3.328780 2.146355 1.093480 2.365219 8 H 2.212044 3.266154 2.116318 1.100792 2.925160 9 C 3.239537 2.858813 3.270569 3.466327 3.083303 10 H 3.116861 3.029428 3.839660 3.607388 2.604628 11 C 3.640341 3.479192 2.701582 3.241062 3.676967 12 H 4.135640 4.299090 3.089757 3.459324 4.048767 13 H 3.587357 3.832188 1.083572 2.230185 4.217255 14 H 2.230133 1.081730 3.774624 3.544070 2.459345 15 C 2.974011 2.559079 1.477827 2.496825 3.943496 16 H 3.998206 3.389278 2.147008 3.452211 4.908865 17 H 3.283309 3.146296 2.062680 2.718346 4.343043 18 C 2.555528 1.473983 2.586059 3.015269 3.462690 19 H 3.436636 2.098519 3.268300 3.925988 4.189900 20 H 3.007895 2.124504 3.354424 3.587149 3.977705 21 C 3.702729 2.711140 3.662187 4.156456 3.814151 22 C 4.268159 3.726638 2.698119 3.795236 4.616255 23 O 4.244805 3.262230 3.286164 4.258440 4.626309 24 O 4.292768 3.101473 4.683616 5.063293 4.345541 25 O 5.161475 4.686076 3.096459 4.412288 5.612239 6 7 8 9 10 6 H 0.000000 7 H 2.886484 0.000000 8 H 2.266700 1.756897 0.000000 9 C 4.326293 3.443981 4.562036 0.000000 10 H 4.145142 3.419902 4.672273 1.080265 0.000000 11 C 4.726054 3.103556 4.293607 1.327576 2.151179 12 H 5.186474 2.997097 4.437913 2.163589 2.641844 13 H 4.277129 2.507615 2.673968 3.774298 4.414394 14 H 2.767176 4.149711 4.269675 2.934685 2.935995 15 C 3.441870 3.436670 2.835646 3.874708 4.543619 16 H 4.520725 4.275738 3.811640 4.242104 5.083469 17 H 3.418027 3.732875 2.605338 4.857665 5.416947 18 C 2.955462 3.978254 3.489963 3.616431 4.131094 19 H 3.938186 4.793827 4.512659 3.624966 4.277000 20 H 3.005347 4.633986 3.772030 4.657947 5.068373 21 C 4.674210 4.467003 5.169945 1.471322 2.257146 22 C 5.268150 3.990416 4.718763 2.284440 3.333720 23 O 5.183292 4.668661 5.181568 2.304371 3.335493 24 O 5.129616 5.444954 6.023110 2.465749 2.919031 25 O 6.091043 4.606762 5.183101 3.453948 4.479610 11 12 13 14 15 11 C 0.000000 12 H 1.082413 0.000000 13 H 2.845461 2.946420 0.000000 14 H 3.888595 4.768409 4.793496 0.000000 15 C 3.583282 4.253000 2.212740 3.525751 0.000000 16 H 3.794893 4.489390 2.473473 4.222123 1.092433 17 H 4.556957 5.110911 2.663955 4.155803 1.103284 18 C 3.888463 4.772422 3.560738 2.201548 1.604498 19 H 3.980363 4.983421 4.113579 2.402428 2.242739 20 H 4.966644 5.813020 4.316432 2.712613 2.206980 21 C 2.290418 3.336276 4.276016 2.563422 3.693780 22 C 1.483242 2.261326 2.724731 4.196061 3.087503 23 O 2.306873 3.330407 3.674604 3.469416 3.140018 24 O 3.469644 4.484749 5.390443 2.546008 4.476185 25 O 2.451401 2.874385 2.744603 5.258546 3.413739 16 17 18 19 20 16 H 0.000000 17 H 1.769876 0.000000 18 C 2.241578 2.186213 0.000000 19 H 2.404236 2.986889 1.093753 0.000000 20 H 2.824816 2.269144 1.100608 1.755548 0.000000 21 C 3.852534 4.741637 3.088773 2.681896 4.099097 22 C 2.877505 4.139564 3.566960 3.399171 4.635739 23 O 2.919897 4.236325 3.015293 2.482434 4.049331 24 O 4.626027 5.457863 3.499475 2.885659 4.327224 25 O 2.893087 4.342126 4.254033 4.078047 5.234667 21 22 23 24 25 21 C 0.000000 22 C 2.297914 0.000000 23 O 1.420806 1.395053 0.000000 24 O 1.205899 3.421914 2.277585 0.000000 25 O 3.427102 1.195653 2.259344 4.476626 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205663 -0.870377 -0.793984 2 6 0 -1.268118 -1.363644 0.238495 3 6 0 -1.180294 1.396402 -0.044293 4 6 0 -2.167969 0.737560 -0.948055 5 1 0 -2.012634 -1.353831 -1.755156 6 1 0 -3.238250 -1.140483 -0.516206 7 1 0 -1.985220 0.999145 -1.993940 8 1 0 -3.171817 1.117471 -0.703717 9 6 0 0.970817 -0.663598 -1.395493 10 1 0 0.556340 -1.281671 -2.178541 11 6 0 1.041260 0.662109 -1.394869 12 1 0 0.983230 1.324503 -2.248968 13 1 0 -0.880674 2.417987 -0.246084 14 1 0 -0.848222 -2.357793 0.164370 15 6 0 -1.234633 0.936753 1.359182 16 1 0 -0.492964 1.432906 1.989395 17 1 0 -2.231762 1.237584 1.723145 18 6 0 -1.158705 -0.657089 1.527462 19 1 0 -0.225804 -0.956317 2.013728 20 1 0 -1.971071 -0.964811 2.203262 21 6 0 1.416638 -1.185281 -0.094002 22 6 0 1.502623 1.110749 -0.058503 23 8 0 1.677100 -0.041743 0.707977 24 8 0 1.692227 -2.285310 0.316095 25 8 0 1.783562 2.190028 0.372563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0820562 0.8373295 0.6763692 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 837.1970108070 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.05D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999784 0.009603 -0.016739 -0.007753 Ang= 2.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 5 forward-backward iterations SCF Done: E(RB3LYP) = -613.787955623 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001044037 0.003486028 0.002140291 2 6 -0.002912841 -0.008430393 -0.001874592 3 6 -0.011965928 0.003111982 -0.002823643 4 6 0.004400180 -0.000376837 -0.006442487 5 1 -0.000501423 -0.001119050 0.000355563 6 1 -0.000367854 0.001528826 0.000399125 7 1 -0.001171144 0.001651461 0.000398562 8 1 0.001043507 -0.002302714 0.001735030 9 6 0.005434448 -0.057485663 0.019037613 10 1 0.006688616 -0.002984493 -0.006821000 11 6 -0.013748832 0.051931791 0.019119148 12 1 -0.003376773 0.001397543 0.004667916 13 1 0.004028772 -0.000677453 -0.005532117 14 1 0.001143241 0.001680704 -0.005623382 15 6 0.000495874 0.000747569 -0.000537066 16 1 0.000093157 0.000312122 -0.000803294 17 1 0.001437757 -0.000884293 0.001518898 18 6 0.004270989 0.001352585 -0.006227418 19 1 0.000481257 -0.000360335 0.002385266 20 1 -0.002293551 0.001549389 0.000226769 21 6 0.004651369 0.011608244 -0.006959797 22 6 0.003992078 -0.016270387 -0.014323239 23 8 -0.000282775 -0.005392116 -0.001475818 24 8 -0.000412783 -0.007196494 0.002258665 25 8 -0.000083307 0.023121984 0.005201009 ------------------------------------------------------------------- Cartesian Forces: Max 0.057485663 RMS 0.010910188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048181049 RMS 0.004796535 Search for a saddle point. Step number 27 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02442 -0.00361 0.00038 0.00532 0.00604 Eigenvalues --- 0.01009 0.01201 0.01386 0.01659 0.02283 Eigenvalues --- 0.02586 0.03000 0.03071 0.03464 0.03743 Eigenvalues --- 0.03941 0.04246 0.04349 0.04564 0.04623 Eigenvalues --- 0.04745 0.04935 0.05409 0.05494 0.05843 Eigenvalues --- 0.06012 0.06359 0.06484 0.06618 0.07024 Eigenvalues --- 0.07449 0.07750 0.08095 0.09237 0.09529 Eigenvalues --- 0.10173 0.10677 0.11057 0.12681 0.13427 Eigenvalues --- 0.15653 0.17349 0.17866 0.19642 0.23561 Eigenvalues --- 0.24210 0.24823 0.25463 0.27691 0.28002 Eigenvalues --- 0.28175 0.28261 0.28321 0.28433 0.28752 Eigenvalues --- 0.29182 0.29268 0.29338 0.29506 0.29632 Eigenvalues --- 0.30065 0.30175 0.31653 0.33613 0.37986 Eigenvalues --- 0.43309 0.48625 0.63131 4.61244 Eigenvectors required to have negative eigenvalues: R9 R5 D62 D63 R27 1 0.36007 0.24816 0.18873 0.18053 0.17930 D61 D70 D25 D27 D8 1 0.15794 0.14892 -0.14660 -0.14165 0.14086 RFO step: Lambda0=7.366597320D-07 Lambda=-1.73079062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03753964 RMS(Int)= 0.00314486 Iteration 2 RMS(Cart)= 0.00502919 RMS(Int)= 0.00040046 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00040044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79546 0.00266 0.00000 -0.00667 -0.00678 2.78868 R2 3.05331 0.00356 0.00000 0.00665 0.00657 3.05988 R3 2.06564 0.00034 0.00000 -0.00086 -0.00086 2.06477 R4 2.08415 -0.00021 0.00000 -0.00146 -0.00146 2.08269 R5 5.40237 -0.00866 0.00000 -0.06400 -0.06390 5.33847 R6 2.04417 0.00104 0.00000 0.00011 0.00011 2.04428 R7 2.78542 0.00131 0.00000 -0.00810 -0.00788 2.77754 R8 2.81966 -0.00007 0.00000 -0.00422 -0.00418 2.81548 R9 5.10525 -0.01093 0.00000 -0.24310 -0.24304 4.86221 R10 2.04765 0.00020 0.00000 -0.00254 -0.00254 2.04511 R11 2.79269 0.00087 0.00000 -0.00337 -0.00368 2.78901 R12 2.06638 0.00042 0.00000 0.00040 0.00040 2.06678 R13 2.08020 0.00021 0.00000 -0.00163 -0.00163 2.07857 R14 2.04140 0.00161 0.00000 -0.00016 -0.00016 2.04125 R15 2.50876 0.04818 0.00000 -0.00272 -0.00224 2.50651 R16 2.78040 -0.00346 0.00000 0.00833 0.00820 2.78859 R17 2.04547 0.00000 0.00000 -0.00009 -0.00009 2.04537 R18 2.80292 -0.00305 0.00000 0.01164 0.01197 2.81489 R19 2.06440 0.00018 0.00000 -0.00038 -0.00038 2.06402 R20 2.08490 0.00024 0.00000 -0.00223 -0.00223 2.08268 R21 3.03206 0.00158 0.00000 0.01056 0.01038 3.04244 R22 2.06689 0.00023 0.00000 -0.00190 -0.00190 2.06499 R23 2.07985 0.00001 0.00000 -0.00152 -0.00152 2.07833 R24 2.68494 0.00300 0.00000 -0.02330 -0.02370 2.66123 R25 2.27882 0.00552 0.00000 -0.00595 -0.00595 2.27287 R26 2.63627 0.00841 0.00000 -0.00517 -0.00526 2.63101 R27 2.25946 0.02355 0.00000 0.02868 0.02868 2.28814 A1 1.96449 0.00138 0.00000 -0.00519 -0.00525 1.95924 A2 1.93299 -0.00091 0.00000 0.00422 0.00413 1.93712 A3 1.91339 0.00053 0.00000 0.01082 0.01089 1.92428 A4 1.93069 0.00074 0.00000 0.00141 0.00143 1.93213 A5 1.86459 -0.00207 0.00000 -0.01230 -0.01224 1.85235 A6 1.85301 0.00022 0.00000 0.00100 0.00094 1.85395 A7 1.58658 0.00151 0.00000 -0.00212 -0.00215 1.58443 A8 2.09976 0.00234 0.00000 0.00392 0.00234 2.10209 A9 2.09157 -0.00337 0.00000 0.01298 0.01252 2.10409 A10 1.45240 -0.00262 0.00000 -0.06474 -0.06449 1.38790 A11 1.90107 -0.00007 0.00000 -0.02473 -0.02462 1.87645 A12 2.06196 0.00150 0.00000 0.00675 0.00406 2.06602 A13 1.69260 0.00186 0.00000 0.02059 0.02061 1.71321 A14 2.07891 0.00222 0.00000 0.01200 0.01191 2.09082 A15 1.99715 -0.00199 0.00000 -0.00885 -0.00903 1.98811 A16 1.50653 -0.00267 0.00000 -0.05756 -0.05722 1.44930 A17 2.00476 -0.00100 0.00000 0.00315 0.00307 2.00783 A18 2.07175 0.00107 0.00000 0.01658 0.01618 2.08793 A19 1.97916 0.00213 0.00000 0.00016 0.00026 1.97942 A20 1.91046 0.00131 0.00000 0.00026 0.00009 1.91055 A21 1.87655 -0.00312 0.00000 -0.01352 -0.01340 1.86316 A22 1.94237 -0.00064 0.00000 0.00267 0.00274 1.94511 A23 1.89316 -0.00050 0.00000 0.00561 0.00546 1.89862 A24 1.85683 0.00061 0.00000 0.00458 0.00456 1.86139 A25 1.54451 -0.00011 0.00000 -0.02092 -0.02048 1.52403 A26 1.86065 -0.00506 0.00000 -0.02452 -0.02469 1.83597 A27 1.20777 0.00763 0.00000 0.03781 0.03758 1.24535 A28 2.20439 0.00316 0.00000 0.00478 0.00381 2.20820 A29 2.15867 0.00223 0.00000 -0.00116 -0.00112 2.15754 A30 1.91514 -0.00512 0.00000 -0.00477 -0.00391 1.91123 A31 1.80084 -0.00081 0.00000 0.03514 0.03543 1.83627 A32 1.75591 -0.00479 0.00000 -0.06199 -0.06230 1.69360 A33 1.29028 0.00833 0.00000 0.06377 0.06416 1.35445 A34 2.22419 0.00238 0.00000 0.00820 0.00833 2.23251 A35 1.89544 -0.00295 0.00000 -0.00728 -0.00863 1.88681 A36 2.14421 0.00017 0.00000 -0.00616 -0.00526 2.13895 A37 1.96237 -0.00112 0.00000 0.00557 0.00573 1.96810 A38 1.83560 0.00093 0.00000 0.00817 0.00830 1.84390 A39 1.98978 0.00184 0.00000 -0.00131 -0.00185 1.98792 A40 1.87491 0.00024 0.00000 0.00191 0.00176 1.87666 A41 1.93748 0.00024 0.00000 -0.00216 -0.00208 1.93541 A42 1.85358 -0.00227 0.00000 -0.01255 -0.01230 1.84128 A43 1.96161 0.00248 0.00000 -0.00818 -0.00792 1.95369 A44 1.89753 -0.00007 0.00000 0.01010 0.01002 1.90755 A45 1.92638 -0.00018 0.00000 0.00982 0.00959 1.93597 A46 1.93773 0.00043 0.00000 0.00375 0.00345 1.94118 A47 1.88305 -0.00320 0.00000 -0.01535 -0.01515 1.86790 A48 1.85467 0.00041 0.00000 0.00033 0.00029 1.85496 A49 1.84364 0.00046 0.00000 0.01061 0.01026 1.85390 A50 2.33714 -0.00313 0.00000 0.00441 0.00425 2.34140 A51 2.09479 0.00274 0.00000 -0.01046 -0.01065 2.08414 A52 1.85880 -0.00241 0.00000 0.00549 0.00602 1.86483 A53 2.30628 -0.00098 0.00000 -0.02111 -0.02153 2.28475 A54 2.11560 0.00346 0.00000 0.01726 0.01689 2.13249 A55 1.90907 0.01003 0.00000 -0.00387 -0.00393 1.90514 D1 -1.21400 -0.00185 0.00000 0.02620 0.02636 -1.18764 D2 -2.65683 0.00044 0.00000 0.10276 0.10278 -2.55405 D3 0.74980 -0.00185 0.00000 -0.00101 -0.00103 0.74877 D4 0.95748 -0.00054 0.00000 0.02741 0.02748 0.98495 D5 -0.48536 0.00175 0.00000 0.10397 0.10389 -0.38146 D6 2.92128 -0.00054 0.00000 0.00020 0.00009 2.92136 D7 2.99652 -0.00049 0.00000 0.03768 0.03781 3.03433 D8 1.55369 0.00181 0.00000 0.11424 0.11422 1.66791 D9 -1.32287 -0.00048 0.00000 0.01047 0.01042 -1.31245 D10 0.02137 -0.00139 0.00000 -0.00026 -0.00046 0.02091 D11 2.20169 0.00034 0.00000 0.00357 0.00340 2.20509 D12 -2.07136 0.00005 0.00000 0.00182 0.00164 -2.06973 D13 -2.15137 -0.00179 0.00000 -0.00303 -0.00307 -2.15444 D14 0.02895 -0.00007 0.00000 0.00081 0.00079 0.02974 D15 2.03908 -0.00035 0.00000 -0.00094 -0.00097 2.03811 D16 2.12237 -0.00128 0.00000 0.00192 0.00188 2.12426 D17 -1.98049 0.00045 0.00000 0.00576 0.00574 -1.97475 D18 0.02964 0.00016 0.00000 0.00400 0.00398 0.03362 D19 -0.97863 -0.00430 0.00000 0.02335 0.02290 -0.95574 D20 1.24846 -0.00197 0.00000 0.01615 0.01590 1.26436 D21 3.08594 -0.00440 0.00000 0.02638 0.02626 3.11220 D22 1.12315 -0.00199 0.00000 0.03091 0.03033 1.15347 D23 -2.93295 0.00033 0.00000 0.02372 0.02333 -2.90962 D24 -1.09547 -0.00210 0.00000 0.03394 0.03369 -1.06177 D25 -3.10975 -0.00126 0.00000 0.01595 0.01582 -3.09392 D26 -0.88265 0.00106 0.00000 0.00876 0.00883 -0.87383 D27 0.95482 -0.00136 0.00000 0.01898 0.01919 0.97402 D28 -0.67935 0.00260 0.00000 0.02135 0.02122 -0.65814 D29 -2.83168 0.00042 0.00000 0.01488 0.01504 -2.81664 D30 1.42365 0.00007 0.00000 0.00312 0.00325 1.42690 D31 1.10903 0.00283 0.00000 0.00851 0.00793 1.11696 D32 -1.04329 0.00065 0.00000 0.00204 0.00175 -1.04155 D33 -3.07115 0.00030 0.00000 -0.00971 -0.01004 -3.08119 D34 2.72160 0.00021 0.00000 -0.07975 -0.08019 2.64141 D35 0.56928 -0.00197 0.00000 -0.08622 -0.08637 0.48291 D36 -1.45858 -0.00232 0.00000 -0.09797 -0.09816 -1.55673 D37 1.29065 0.00220 0.00000 0.00382 0.00350 1.29414 D38 -0.87238 -0.00065 0.00000 0.00125 0.00103 -0.87135 D39 -2.90929 -0.00072 0.00000 -0.00922 -0.00945 -2.91873 D40 2.85555 0.00043 0.00000 -0.04953 -0.04963 2.80592 D41 0.69252 -0.00243 0.00000 -0.05210 -0.05209 0.64043 D42 -1.34438 -0.00250 0.00000 -0.06258 -0.06257 -1.40695 D43 -0.82800 0.00308 0.00000 -0.00865 -0.00878 -0.83678 D44 -2.99103 0.00023 0.00000 -0.01122 -0.01125 -3.00227 D45 1.25525 0.00016 0.00000 -0.02170 -0.02172 1.23353 D46 -1.02213 0.00195 0.00000 0.02137 0.02202 -1.00012 D47 1.29511 0.00190 0.00000 0.01670 0.01677 1.31188 D48 -2.86992 0.00351 0.00000 0.02692 0.02562 -2.84430 D49 -3.09735 0.00000 0.00000 0.01541 0.01640 -3.08094 D50 -0.78010 -0.00004 0.00000 0.01074 0.01115 -0.76895 D51 1.33805 0.00157 0.00000 0.02096 0.02001 1.35806 D52 1.09075 0.00033 0.00000 0.02491 0.02551 1.11626 D53 -2.87519 0.00028 0.00000 0.02025 0.02026 -2.85493 D54 -0.75703 0.00189 0.00000 0.03046 0.02911 -0.72792 D55 3.13260 -0.00103 0.00000 0.03060 0.03048 -3.12010 D56 -1.11568 -0.00076 0.00000 0.04061 0.04061 -1.07507 D57 0.90765 -0.00197 0.00000 0.02985 0.02995 0.93759 D58 1.19613 -0.00143 0.00000 0.00795 0.00799 1.20412 D59 -3.05215 -0.00115 0.00000 0.01796 0.01812 -3.03403 D60 -1.02882 -0.00237 0.00000 0.00720 0.00745 -1.02137 D61 -0.54858 0.00200 0.00000 0.06983 0.06986 -0.47872 D62 1.48633 0.00227 0.00000 0.07984 0.07998 1.56631 D63 -2.77353 0.00106 0.00000 0.06908 0.06932 -2.70421 D64 -0.10017 -0.00078 0.00000 -0.01935 -0.02007 -0.12023 D65 -2.10150 0.00524 0.00000 0.02900 0.02858 -2.07292 D66 1.24759 0.00740 0.00000 0.05781 0.05731 1.30490 D67 1.65677 -0.00359 0.00000 -0.06450 -0.06492 1.59185 D68 -0.34456 0.00243 0.00000 -0.01615 -0.01628 -0.36084 D69 3.00453 0.00459 0.00000 0.01266 0.01245 3.01699 D70 -1.38017 -0.00654 0.00000 -0.05229 -0.05271 -1.43289 D71 2.90168 -0.00052 0.00000 -0.00394 -0.00407 2.89761 D72 -0.03241 0.00163 0.00000 0.02488 0.02466 -0.00775 D73 -1.69747 0.00056 0.00000 0.00042 0.00066 -1.69681 D74 1.58193 -0.00028 0.00000 -0.03989 -0.03976 1.54218 D75 -2.97721 -0.00414 0.00000 -0.00282 -0.00285 -2.98006 D76 0.30219 -0.00499 0.00000 -0.04313 -0.04326 0.25893 D77 0.06305 -0.00120 0.00000 -0.01420 -0.01427 0.04878 D78 -2.94074 -0.00204 0.00000 -0.05452 -0.05468 -2.99542 D79 1.71385 0.00071 0.00000 0.03293 0.03268 1.74653 D80 -1.50533 0.00201 0.00000 0.05948 0.05918 -1.44614 D81 -0.01096 -0.00158 0.00000 -0.02570 -0.02566 -0.03662 D82 3.05304 -0.00028 0.00000 0.00085 0.00085 3.05389 D83 -2.95657 0.00011 0.00000 -0.00057 -0.00079 -2.95736 D84 0.10743 0.00141 0.00000 0.02598 0.02572 0.13315 D85 -0.16149 -0.00064 0.00000 -0.03809 -0.03805 -0.19955 D86 1.96818 0.00135 0.00000 -0.02811 -0.02823 1.93994 D87 -2.28931 0.00020 0.00000 -0.03466 -0.03485 -2.32417 D88 -2.39921 -0.00085 0.00000 -0.04279 -0.04259 -2.44180 D89 -0.26954 0.00114 0.00000 -0.03282 -0.03277 -0.30231 D90 1.75616 -0.00001 0.00000 -0.03936 -0.03939 1.71676 D91 1.85131 0.00004 0.00000 -0.03675 -0.03665 1.81466 D92 -2.30221 0.00203 0.00000 -0.02678 -0.02683 -2.32904 D93 -0.27651 0.00088 0.00000 -0.03332 -0.03345 -0.30996 D94 -0.06936 -0.00056 0.00000 -0.00249 -0.00242 -0.07179 D95 2.95767 -0.00039 0.00000 0.03214 0.03196 2.98963 D96 0.05126 0.00115 0.00000 0.01640 0.01637 0.06763 D97 -3.02308 0.00022 0.00000 -0.00461 -0.00527 -3.02835 Item Value Threshold Converged? Maximum Force 0.048181 0.000450 NO RMS Force 0.004797 0.000300 NO Maximum Displacement 0.251522 0.001800 NO RMS Displacement 0.039843 0.001200 NO Predicted change in Energy=-8.173883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164205 -1.231142 0.063503 2 6 0 0.271078 -1.307503 0.397934 3 6 0 -0.616652 1.307637 0.179982 4 6 0 -1.687525 0.297133 -0.047771 5 1 0 -1.381924 -1.781805 -0.854762 6 1 0 -1.766338 -1.704052 0.856245 7 1 0 -2.177908 0.445019 -1.014113 8 1 0 -2.463140 0.423461 0.721846 9 6 0 0.955525 -0.236767 -2.125092 10 1 0 0.374726 -1.034434 -2.564628 11 6 0 0.616996 1.044167 -2.062533 12 1 0 -0.103926 1.572152 -2.673285 13 1 0 -0.754055 2.323991 -0.165506 14 1 0 0.883754 -2.107490 0.004341 15 6 0 0.204496 1.049206 1.378795 16 1 0 0.969254 1.812236 1.539739 17 1 0 -0.492389 1.092766 2.231492 18 6 0 0.847266 -0.426233 1.423468 19 1 0 1.932291 -0.388917 1.299285 20 1 0 0.665896 -0.826050 2.431845 21 6 0 2.194405 -0.457194 -1.354274 22 6 0 1.625862 1.749175 -1.223489 23 8 0 2.524834 0.784212 -0.777267 24 8 0 2.943251 -1.388813 -1.220367 25 8 0 1.760201 2.924415 -0.964879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475707 0.000000 3 C 2.599765 2.770293 0.000000 4 C 1.619219 2.570921 1.489885 0.000000 5 H 1.092631 2.127586 3.346787 2.250913 0.000000 6 H 1.102111 2.125644 3.293840 2.197316 1.755382 7 H 2.235702 3.326070 2.146507 1.093692 2.370175 8 H 2.204168 3.252246 2.117759 1.099930 2.918547 9 C 3.204994 2.824996 3.189089 3.403826 3.076451 10 H 3.051897 2.976925 3.741792 3.515753 2.562815 11 C 3.587441 3.421098 2.572970 3.150896 3.666130 12 H 4.058652 4.226752 2.911011 3.320660 4.023597 13 H 3.586034 3.815247 1.082228 2.234587 4.210327 14 H 2.228368 1.081788 3.734321 3.520853 2.444878 15 C 2.967039 2.553547 1.475880 2.486050 3.939559 16 H 3.999134 3.394693 2.149107 3.445896 4.917195 17 H 3.248394 3.115463 2.066472 2.693774 4.310382 18 C 2.558007 1.469813 2.587590 3.018770 3.463697 19 H 3.438719 2.101396 3.260099 3.922792 4.190952 20 H 3.020333 2.127080 3.356849 3.598420 3.988586 21 C 3.726842 2.737234 3.656585 4.164775 3.846328 22 C 4.280550 3.715876 2.682080 3.803849 4.653015 23 O 4.286905 3.291776 3.325543 4.302718 4.674742 24 O 4.306318 3.125063 4.680248 5.065717 4.358354 25 O 5.184435 4.688697 3.094205 4.430633 5.659821 6 7 8 9 10 6 H 0.000000 7 H 2.878565 0.000000 8 H 2.242746 1.759368 0.000000 9 C 4.295327 3.393746 4.497580 0.000000 10 H 4.090833 3.332989 4.580377 1.080182 0.000000 11 C 4.663931 3.044610 4.198247 1.326389 2.152064 12 H 5.094577 2.885252 4.290955 2.166827 2.652396 13 H 4.277128 2.505599 2.705620 3.649674 4.278896 14 H 2.812737 4.114162 4.257021 2.835355 2.830222 15 C 3.426029 3.430291 2.817698 3.807229 4.463308 16 H 4.507207 4.277391 3.791963 4.198760 5.030191 17 H 3.366963 3.714095 2.571160 4.779533 5.317860 18 C 2.964033 3.981528 3.488990 3.555263 4.061787 19 H 3.950408 4.789676 4.507018 3.564208 4.215747 20 H 3.028063 4.645155 3.778392 4.603999 5.009285 21 C 4.704098 4.477368 5.174800 1.475660 2.260397 22 C 5.268500 4.026577 4.718239 2.281710 3.333538 23 O 5.222450 4.720904 5.220859 2.306894 3.335431 24 O 5.156736 5.443505 6.023752 2.469168 2.920606 25 O 6.097186 4.653872 5.190031 3.462176 4.489011 11 12 13 14 15 11 C 0.000000 12 H 1.082365 0.000000 13 H 2.667666 2.697570 0.000000 14 H 3.778368 4.656711 4.727503 0.000000 15 C 3.465966 4.097310 2.220081 3.509308 0.000000 16 H 3.700051 4.354185 2.477811 4.210583 1.092233 17 H 4.435284 4.943435 2.707394 4.134684 1.102106 18 C 3.790423 4.656361 3.557078 2.200426 1.609992 19 H 3.884012 4.875785 4.089247 2.393700 2.249400 20 H 4.868217 5.692657 4.322644 2.753602 2.199635 21 C 2.289964 3.337718 4.223929 2.507413 3.701168 22 C 1.489577 2.263937 2.667160 4.114869 3.046657 23 O 2.315023 3.335583 3.673729 3.415552 3.178489 24 O 3.469884 4.490386 5.344877 2.501586 4.494481 25 O 2.459084 2.867444 2.705732 5.198808 3.380744 16 17 18 19 20 16 H 0.000000 17 H 1.769904 0.000000 18 C 2.244804 2.180582 0.000000 19 H 2.414608 2.990564 1.092746 0.000000 20 H 2.801506 2.250249 1.099805 1.754290 0.000000 21 C 3.876418 4.741198 3.087328 2.667347 4.099645 22 C 2.840869 4.105454 3.513544 3.321103 4.573268 23 O 2.974084 4.272174 3.020372 2.457520 4.043141 24 O 4.664929 5.466003 3.508500 2.893177 4.340702 25 O 2.852305 4.318088 4.214794 4.016742 5.176989 21 22 23 24 25 21 C 0.000000 22 C 2.282194 0.000000 23 O 1.408265 1.392271 0.000000 24 O 1.202753 3.403305 2.256866 0.000000 25 O 3.431536 1.210833 2.280423 4.479823 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230262 -0.908565 -0.714871 2 6 0 -1.256861 -1.366342 0.295399 3 6 0 -1.175692 1.378542 -0.070045 4 6 0 -2.194867 0.697597 -0.917013 5 1 0 -2.076115 -1.421243 -1.667363 6 1 0 -3.255962 -1.154453 -0.395298 7 1 0 -2.053195 0.928559 -1.976611 8 1 0 -3.191541 1.073639 -0.643009 9 6 0 0.891272 -0.655975 -1.396200 10 1 0 0.436628 -1.280299 -2.151390 11 6 0 0.921478 0.669989 -1.381536 12 1 0 0.791465 1.347471 -2.215579 13 1 0 -0.840024 2.374374 -0.328624 14 1 0 -0.765505 -2.324163 0.188564 15 6 0 -1.198193 0.960662 1.345262 16 1 0 -0.458553 1.486553 1.952998 17 1 0 -2.195793 1.239455 1.721701 18 6 0 -1.087964 -0.631522 1.557089 19 1 0 -0.131419 -0.905136 2.009031 20 1 0 -1.864131 -0.914230 2.283184 21 6 0 1.440539 -1.175374 -0.128879 22 6 0 1.492459 1.105629 -0.076531 23 8 0 1.737337 -0.048775 0.662257 24 8 0 1.734190 -2.271326 0.270209 25 8 0 1.777560 2.207806 0.335827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0927199 0.8428780 0.6772052 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 839.3502566982 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.02D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.005049 -0.014230 -0.004104 Ang= 1.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.795152159 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0091 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 -0.002072759 0.003075454 0.003735568 2 6 0.000390838 -0.009017223 -0.006806243 3 6 -0.009321778 0.002665834 -0.006855564 4 6 0.002483595 0.000376324 -0.006391050 5 1 -0.000137543 -0.000944389 0.000088110 6 1 0.000062815 0.001102496 0.000511087 7 1 -0.001159581 0.001379593 0.000374695 8 1 0.001005110 -0.001537553 0.001439251 9 6 0.010100809 -0.064374055 0.020148040 10 1 0.006550653 -0.002721995 -0.007105654 11 6 -0.011600765 0.058349059 0.026030187 12 1 -0.001974779 0.001152024 0.003821722 13 1 0.002369826 -0.000221781 -0.002774412 14 1 0.000053751 0.000944033 -0.003657262 15 6 0.000815940 0.001794509 0.000703441 16 1 0.000280534 0.000209347 -0.000973996 17 1 0.001064493 -0.000497683 0.001229677 18 6 0.002419671 0.001776586 -0.004190449 19 1 0.000719509 -0.000526681 0.001779321 20 1 -0.002204971 0.001104678 0.000202661 21 6 -0.001253314 0.008779647 -0.010048562 22 6 0.000786607 0.008253163 -0.012477259 23 8 -0.001386280 0.005292637 -0.001587583 24 8 0.002488537 -0.012819876 0.001264777 25 8 -0.000480919 -0.003594148 0.001539497 ------------------------------------------------------------------- Cartesian Forces: Max 0.064374055 RMS 0.011570693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054640690 RMS 0.005091595 Search for a saddle point. Step number 28 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03242 -0.00136 0.00352 0.00444 0.00698 Eigenvalues --- 0.01003 0.01185 0.01397 0.01654 0.02282 Eigenvalues --- 0.02584 0.03000 0.03043 0.03418 0.03717 Eigenvalues --- 0.03936 0.04249 0.04344 0.04530 0.04608 Eigenvalues --- 0.04736 0.04943 0.05487 0.05555 0.05846 Eigenvalues --- 0.06009 0.06355 0.06468 0.06623 0.07025 Eigenvalues --- 0.07426 0.07736 0.08130 0.09317 0.09544 Eigenvalues --- 0.10179 0.10673 0.11091 0.12717 0.13572 Eigenvalues --- 0.15623 0.17303 0.17865 0.19673 0.23612 Eigenvalues --- 0.24172 0.24799 0.25472 0.27682 0.27998 Eigenvalues --- 0.28156 0.28260 0.28318 0.28426 0.28748 Eigenvalues --- 0.29180 0.29252 0.29337 0.29504 0.29632 Eigenvalues --- 0.30045 0.30163 0.31677 0.33588 0.38455 Eigenvalues --- 0.43406 0.48974 0.63149 4.62332 Eigenvectors required to have negative eigenvalues: R9 R5 D70 R27 D67 1 -0.55927 -0.27835 -0.19289 -0.18937 -0.17965 A33 D27 D25 D52 D49 1 0.17489 0.15291 0.14333 0.12660 0.12515 RFO step: Lambda0=5.353974155D-03 Lambda=-1.20413888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.06413207 RMS(Int)= 0.00480458 Iteration 2 RMS(Cart)= 0.00444188 RMS(Int)= 0.00134724 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00134696 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00134696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78868 0.00331 0.00000 0.00523 0.00561 2.79429 R2 3.05988 0.00526 0.00000 0.03937 0.03880 3.09868 R3 2.06477 0.00043 0.00000 -0.00085 -0.00085 2.06392 R4 2.08269 -0.00014 0.00000 -0.00406 -0.00406 2.07862 R5 5.33847 -0.00917 0.00000 0.03993 0.04036 5.37883 R6 2.04428 0.00067 0.00000 -0.00405 -0.00405 2.04024 R7 2.77754 0.00264 0.00000 -0.01506 -0.01512 2.76242 R8 2.81548 0.00095 0.00000 -0.02257 -0.02328 2.79220 R9 4.86221 -0.01137 0.00000 -0.03375 -0.03382 4.82839 R10 2.04511 0.00037 0.00000 -0.00386 -0.00386 2.04125 R11 2.78901 0.00145 0.00000 -0.00518 -0.00502 2.78399 R12 2.06678 0.00037 0.00000 -0.00116 -0.00116 2.06562 R13 2.07857 0.00012 0.00000 -0.00343 -0.00343 2.07514 R14 2.04125 0.00138 0.00000 0.00186 0.00186 2.04311 R15 2.50651 0.05464 0.00000 0.00358 0.00465 2.51116 R16 2.78859 -0.00734 0.00000 -0.04257 -0.04252 2.74607 R17 2.04537 -0.00027 0.00000 -0.00294 -0.00294 2.04244 R18 2.81489 -0.00706 0.00000 -0.03083 -0.03061 2.78428 R19 2.06402 0.00020 0.00000 -0.00285 -0.00285 2.06118 R20 2.08268 0.00026 0.00000 -0.00301 -0.00301 2.07967 R21 3.04244 0.00292 0.00000 0.02927 0.02891 3.07135 R22 2.06499 0.00050 0.00000 0.00262 0.00262 2.06761 R23 2.07833 0.00014 0.00000 -0.00255 -0.00255 2.07578 R24 2.66123 0.01043 0.00000 -0.00214 -0.00252 2.65872 R25 2.27287 0.01161 0.00000 0.01309 0.01309 2.28596 R26 2.63101 0.00564 0.00000 0.03274 0.03242 2.66343 R27 2.28814 -0.00321 0.00000 0.05307 0.05307 2.34121 A1 1.95924 0.00191 0.00000 0.00977 0.00799 1.96723 A2 1.93712 -0.00135 0.00000 -0.00025 -0.00013 1.93698 A3 1.92428 0.00017 0.00000 0.00320 0.00416 1.92843 A4 1.93213 0.00080 0.00000 -0.00242 -0.00191 1.93022 A5 1.85235 -0.00207 0.00000 -0.01979 -0.01919 1.83316 A6 1.85395 0.00043 0.00000 0.00868 0.00835 1.86230 A7 1.58443 0.00185 0.00000 0.02278 0.02328 1.60771 A8 2.10209 0.00283 0.00000 0.01275 0.00867 2.11076 A9 2.10409 -0.00457 0.00000 0.00183 -0.00084 2.10325 A10 1.38790 -0.00237 0.00000 -0.13674 -0.13618 1.25172 A11 1.87645 0.00035 0.00000 -0.05653 -0.05700 1.81945 A12 2.06602 0.00192 0.00000 0.01258 0.00254 2.06856 A13 1.71321 0.00217 0.00000 -0.04595 -0.04548 1.66773 A14 2.09082 0.00208 0.00000 0.02149 0.01520 2.10602 A15 1.98811 -0.00216 0.00000 0.01439 0.01284 2.00095 A16 1.44930 -0.00194 0.00000 -0.11178 -0.11000 1.33930 A17 2.00783 -0.00101 0.00000 0.03690 0.03660 2.04443 A18 2.08793 0.00081 0.00000 0.02632 0.02559 2.11352 A19 1.97942 0.00201 0.00000 -0.00777 -0.01049 1.96893 A20 1.91055 0.00123 0.00000 0.00667 0.00669 1.91724 A21 1.86316 -0.00269 0.00000 -0.03069 -0.02882 1.83434 A22 1.94511 -0.00028 0.00000 0.01023 0.01149 1.95659 A23 1.89862 -0.00100 0.00000 0.01929 0.01924 1.91786 A24 1.86139 0.00051 0.00000 0.00113 0.00053 1.86192 A25 1.52403 0.00008 0.00000 -0.00938 -0.00757 1.51646 A26 1.83597 -0.00545 0.00000 -0.00854 -0.00978 1.82619 A27 1.24535 0.00833 0.00000 0.06380 0.06412 1.30947 A28 2.20820 0.00297 0.00000 0.02346 0.02312 2.23132 A29 2.15754 0.00219 0.00000 -0.03142 -0.03279 2.12476 A30 1.91123 -0.00480 0.00000 0.01450 0.01447 1.92570 A31 1.83627 -0.00111 0.00000 0.01915 0.01845 1.85473 A32 1.69360 -0.00451 0.00000 -0.06771 -0.06739 1.62621 A33 1.35445 0.00889 0.00000 0.00416 0.00495 1.35940 A34 2.23251 0.00212 0.00000 0.02528 0.02530 2.25782 A35 1.88681 -0.00241 0.00000 0.00026 -0.00014 1.88667 A36 2.13895 -0.00024 0.00000 -0.01391 -0.01497 2.12398 A37 1.96810 -0.00102 0.00000 0.00275 0.00321 1.97131 A38 1.84390 0.00057 0.00000 0.02427 0.02485 1.86875 A39 1.98792 0.00170 0.00000 -0.01295 -0.01562 1.97230 A40 1.87666 0.00030 0.00000 0.01669 0.01605 1.89272 A41 1.93541 0.00043 0.00000 -0.00381 -0.00247 1.93294 A42 1.84128 -0.00214 0.00000 -0.02541 -0.02500 1.81628 A43 1.95369 0.00316 0.00000 0.00463 0.00173 1.95541 A44 1.90755 -0.00067 0.00000 0.00835 0.00931 1.91686 A45 1.93597 -0.00052 0.00000 0.01392 0.01434 1.95032 A46 1.94118 0.00048 0.00000 0.01136 0.01176 1.95293 A47 1.86790 -0.00323 0.00000 -0.03684 -0.03548 1.83242 A48 1.85496 0.00061 0.00000 -0.00227 -0.00278 1.85218 A49 1.85390 -0.00213 0.00000 -0.00233 -0.00229 1.85161 A50 2.34140 -0.00436 0.00000 -0.05818 -0.05859 2.28280 A51 2.08414 0.00647 0.00000 0.06369 0.06347 2.14761 A52 1.86483 -0.00224 0.00000 -0.00825 -0.00807 1.85676 A53 2.28475 0.00255 0.00000 0.04295 0.04221 2.32696 A54 2.13249 -0.00028 0.00000 -0.03694 -0.03742 2.09507 A55 1.90514 0.01159 0.00000 -0.00381 -0.00374 1.90139 D1 -1.18764 -0.00221 0.00000 0.08423 0.08499 -1.10265 D2 -2.55405 -0.00025 0.00000 0.23129 0.23160 -2.32245 D3 0.74877 -0.00172 0.00000 0.03215 0.03204 0.78081 D4 0.98495 -0.00075 0.00000 0.08816 0.08837 1.07333 D5 -0.38146 0.00121 0.00000 0.23522 0.23498 -0.14648 D6 2.92136 -0.00026 0.00000 0.03607 0.03542 2.95679 D7 3.03433 -0.00094 0.00000 0.10072 0.10125 3.13557 D8 1.66791 0.00102 0.00000 0.24778 0.24786 1.91577 D9 -1.31245 -0.00045 0.00000 0.04863 0.04830 -1.26415 D10 0.02091 -0.00174 0.00000 -0.11928 -0.11991 -0.09900 D11 2.20509 0.00034 0.00000 -0.10636 -0.10737 2.09771 D12 -2.06973 0.00012 0.00000 -0.11801 -0.11869 -2.18841 D13 -2.15444 -0.00200 0.00000 -0.12437 -0.12424 -2.27868 D14 0.02974 0.00007 0.00000 -0.11145 -0.11170 -0.08196 D15 2.03811 -0.00015 0.00000 -0.12310 -0.12301 1.91510 D16 2.12426 -0.00177 0.00000 -0.12250 -0.12267 2.00159 D17 -1.97475 0.00031 0.00000 -0.10958 -0.11013 -2.08488 D18 0.03362 0.00009 0.00000 -0.12123 -0.12144 -0.08782 D19 -0.95574 -0.00484 0.00000 -0.08814 -0.08856 -1.04429 D20 1.26436 -0.00251 0.00000 -0.06770 -0.06806 1.19631 D21 3.11220 -0.00462 0.00000 -0.03793 -0.03837 3.07383 D22 1.15347 -0.00212 0.00000 -0.06690 -0.06884 1.08463 D23 -2.90962 0.00021 0.00000 -0.04647 -0.04834 -2.95795 D24 -1.06177 -0.00189 0.00000 -0.01670 -0.01865 -1.08043 D25 -3.09392 -0.00073 0.00000 -0.08654 -0.08389 3.10537 D26 -0.87383 0.00160 0.00000 -0.06610 -0.06339 -0.93721 D27 0.97402 -0.00050 0.00000 -0.03633 -0.03370 0.94031 D28 -0.65814 0.00235 0.00000 0.10328 0.10305 -0.55509 D29 -2.81664 0.00004 0.00000 0.07956 0.07987 -2.73678 D30 1.42690 0.00000 0.00000 0.06912 0.06890 1.49580 D31 1.11696 0.00285 0.00000 0.09463 0.09379 1.21075 D32 -1.04155 0.00053 0.00000 0.07092 0.07061 -0.97094 D33 -3.08119 0.00050 0.00000 0.06047 0.05963 -3.02155 D34 2.64141 0.00081 0.00000 -0.09187 -0.09232 2.54909 D35 0.48291 -0.00150 0.00000 -0.11558 -0.11551 0.36740 D36 -1.55673 -0.00154 0.00000 -0.12603 -0.12648 -1.68321 D37 1.29414 0.00212 0.00000 0.09497 0.09329 1.38744 D38 -0.87135 -0.00084 0.00000 0.08398 0.08342 -0.78793 D39 -2.91873 -0.00069 0.00000 0.06469 0.06352 -2.85522 D40 2.80592 0.00133 0.00000 -0.05802 -0.05961 2.74632 D41 0.64043 -0.00163 0.00000 -0.06901 -0.06948 0.57095 D42 -1.40695 -0.00147 0.00000 -0.08830 -0.08938 -1.49634 D43 -0.83678 0.00295 0.00000 0.07310 0.07246 -0.76432 D44 -3.00227 -0.00001 0.00000 0.06211 0.06259 -2.93968 D45 1.23353 0.00014 0.00000 0.04282 0.04269 1.27621 D46 -1.00012 0.00204 0.00000 -0.07020 -0.06834 -1.06846 D47 1.31188 0.00178 0.00000 -0.06660 -0.06465 1.24723 D48 -2.84430 0.00244 0.00000 -0.06848 -0.06663 -2.91093 D49 -3.08094 0.00025 0.00000 -0.08396 -0.08603 3.11621 D50 -0.76895 -0.00001 0.00000 -0.08036 -0.08233 -0.85128 D51 1.35806 0.00065 0.00000 -0.08224 -0.08432 1.27374 D52 1.11626 0.00038 0.00000 -0.06549 -0.06632 1.04995 D53 -2.85493 0.00012 0.00000 -0.06190 -0.06262 -2.91755 D54 -0.72792 0.00078 0.00000 -0.06378 -0.06461 -0.79252 D55 -3.12010 -0.00080 0.00000 0.05467 0.05391 -3.06619 D56 -1.07507 -0.00062 0.00000 0.09122 0.09112 -0.98395 D57 0.93759 -0.00198 0.00000 0.06883 0.06795 1.00554 D58 1.20412 -0.00144 0.00000 0.07940 0.07935 1.28348 D59 -3.03403 -0.00126 0.00000 0.11595 0.11656 -2.91747 D60 -1.02137 -0.00262 0.00000 0.09356 0.09339 -0.92798 D61 -0.47872 0.00122 0.00000 0.18406 0.18334 -0.29538 D62 1.56631 0.00139 0.00000 0.22060 0.22054 1.78686 D63 -2.70421 0.00003 0.00000 0.19821 0.19737 -2.50684 D64 -0.12023 -0.00090 0.00000 0.04612 0.04540 -0.07484 D65 -2.07292 0.00520 0.00000 0.10776 0.10787 -1.96505 D66 1.30490 0.00780 0.00000 0.05622 0.05607 1.36097 D67 1.59185 -0.00396 0.00000 0.03611 0.03627 1.62812 D68 -0.36084 0.00214 0.00000 0.09775 0.09875 -0.26209 D69 3.01699 0.00475 0.00000 0.04621 0.04694 3.06393 D70 -1.43289 -0.00737 0.00000 -0.02281 -0.02361 -1.45650 D71 2.89761 -0.00127 0.00000 0.03883 0.03886 2.93647 D72 -0.00775 0.00133 0.00000 -0.01271 -0.01295 -0.02070 D73 -1.69681 0.00074 0.00000 0.00164 0.00170 -1.69510 D74 1.54218 0.00054 0.00000 -0.04425 -0.04403 1.49815 D75 -2.98006 -0.00477 0.00000 -0.05382 -0.05220 -3.03225 D76 0.25893 -0.00497 0.00000 -0.09970 -0.09793 0.16100 D77 0.04878 -0.00139 0.00000 0.00735 0.00767 0.05645 D78 -2.99542 -0.00159 0.00000 -0.03854 -0.03806 -3.03348 D79 1.74653 0.00078 0.00000 0.03566 0.03490 1.78144 D80 -1.44614 0.00156 0.00000 -0.01717 -0.01838 -1.46452 D81 -0.03662 -0.00096 0.00000 0.01414 0.01386 -0.02276 D82 3.05389 -0.00019 0.00000 -0.03869 -0.03942 3.01447 D83 -2.95736 0.00106 0.00000 -0.04035 -0.03958 -2.99694 D84 0.13315 0.00184 0.00000 -0.09318 -0.09286 0.04029 D85 -0.19955 -0.00037 0.00000 -0.13721 -0.13738 -0.33693 D86 1.93994 0.00138 0.00000 -0.11482 -0.11524 1.82470 D87 -2.32417 0.00049 0.00000 -0.13285 -0.13291 -2.45707 D88 -2.44180 -0.00077 0.00000 -0.12682 -0.12679 -2.56859 D89 -0.30231 0.00098 0.00000 -0.10442 -0.10465 -0.40696 D90 1.71676 0.00010 0.00000 -0.12245 -0.12231 1.59445 D91 1.81466 -0.00014 0.00000 -0.13036 -0.13058 1.68407 D92 -2.32904 0.00162 0.00000 -0.10797 -0.10844 -2.43748 D93 -0.30996 0.00073 0.00000 -0.12600 -0.12611 -0.43607 D94 -0.07179 0.00001 0.00000 0.00241 0.00195 -0.06983 D95 2.98963 -0.00046 0.00000 0.03273 0.03547 3.02510 D96 0.06763 0.00066 0.00000 -0.00975 -0.00936 0.05827 D97 -3.02835 -0.00014 0.00000 0.03466 0.03268 -2.99567 Item Value Threshold Converged? Maximum Force 0.054641 0.000450 NO RMS Force 0.005092 0.000300 NO Maximum Displacement 0.241353 0.001800 NO RMS Displacement 0.065499 0.001200 NO Predicted change in Energy=-7.423048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.196942 -1.223032 0.118116 2 6 0 0.244025 -1.336852 0.429791 3 6 0 -0.608531 1.306351 0.199477 4 6 0 -1.678098 0.330107 -0.094082 5 1 0 -1.457688 -1.828373 -0.752763 6 1 0 -1.802936 -1.597452 0.956265 7 1 0 -2.086954 0.457902 -1.099732 8 1 0 -2.512965 0.469076 0.605591 9 6 0 0.983662 -0.245206 -2.092704 10 1 0 0.456379 -1.076032 -2.540613 11 6 0 0.601652 1.026162 -2.033314 12 1 0 -0.174864 1.535166 -2.586569 13 1 0 -0.637528 2.299443 -0.224462 14 1 0 0.867241 -2.055637 -0.080690 15 6 0 0.163012 1.023226 1.422155 16 1 0 0.893906 1.799225 1.653035 17 1 0 -0.557078 0.965048 2.252348 18 6 0 0.865257 -0.442420 1.404959 19 1 0 1.941006 -0.377219 1.216182 20 1 0 0.757934 -0.820935 2.430536 21 6 0 2.237276 -0.429566 -1.381273 22 6 0 1.594442 1.765533 -1.234224 23 8 0 2.552804 0.820037 -0.817009 24 8 0 2.957103 -1.397091 -1.286052 25 8 0 1.759659 2.967708 -0.984458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478676 0.000000 3 C 2.598197 2.786830 0.000000 4 C 1.639750 2.597644 1.477567 0.000000 5 H 1.092180 2.129754 3.384424 2.267483 0.000000 6 H 1.099960 2.129586 3.229768 2.198703 1.758778 7 H 2.258498 3.315727 2.143255 1.093081 2.396543 8 H 2.198358 3.300496 2.119629 1.098115 2.870019 9 C 3.255596 2.846355 3.193196 3.377935 3.203443 10 H 3.134313 2.989384 3.783896 3.538182 2.725082 11 C 3.594783 3.431999 2.555074 3.072845 3.745539 12 H 3.995951 4.185975 2.828864 3.150297 4.040034 13 H 3.583034 3.798398 1.080183 2.231159 4.241537 14 H 2.234637 1.079648 3.682303 3.488653 2.430766 15 C 2.931837 2.561508 1.473221 2.483763 3.935550 16 H 3.982670 3.428360 2.147807 3.438886 4.947457 17 H 3.122830 3.043391 2.081686 2.676859 4.200594 18 C 2.553035 1.461812 2.585235 3.051652 3.460160 19 H 3.430433 2.102154 3.219975 3.913441 4.187328 20 H 3.054588 2.129145 3.371973 3.692269 4.007157 21 C 3.830354 2.841860 3.689282 4.190957 4.000555 22 C 4.307222 3.770592 2.668227 3.750985 4.739563 23 O 4.371405 3.396637 3.356157 4.320092 4.806480 24 O 4.388402 3.210691 4.714779 5.088133 4.467748 25 O 5.245900 4.777708 3.125722 4.423561 5.779914 6 7 8 9 10 6 H 0.000000 7 H 2.921005 0.000000 8 H 2.213064 1.757765 0.000000 9 C 4.346253 3.302884 4.474081 0.000000 10 H 4.195776 3.301156 4.593796 1.081167 0.000000 11 C 4.647900 2.902257 4.120073 1.328847 2.167411 12 H 5.001559 2.650900 4.097944 2.180782 2.686808 13 H 4.235337 2.501641 2.748908 3.548778 4.237336 14 H 2.900871 4.010435 4.274453 2.709136 2.679488 15 C 3.309072 3.426639 2.852142 3.825784 4.494049 16 H 4.392705 4.273453 3.804367 4.268292 5.103451 17 H 3.130239 3.719430 2.604475 4.766348 5.307125 18 C 2.941883 3.974872 3.589178 3.505220 4.016987 19 H 3.946343 4.720736 4.574593 3.447124 4.099508 20 H 3.055242 4.710797 3.961481 4.565318 4.986816 21 C 4.811585 4.423329 5.226852 1.453159 2.221167 22 C 5.258335 3.909049 4.683643 2.270046 3.328111 23 O 5.287837 4.662450 5.273422 2.285683 3.310723 24 O 5.265558 5.377567 6.081327 2.423220 2.816136 25 O 6.107305 4.594437 5.198725 3.486144 4.524598 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 H 2.535500 2.525416 0.000000 14 H 3.657972 4.501031 4.609959 0.000000 15 C 3.483200 4.055380 2.231802 3.497696 0.000000 16 H 3.777858 4.380209 2.473965 4.226875 1.090727 17 H 4.439965 4.887355 2.814546 4.073854 1.100516 18 C 3.748059 4.574385 3.525789 2.193086 1.625288 19 H 3.784518 4.753424 3.986078 2.377379 2.272650 20 H 4.833441 5.620736 4.328174 2.800481 2.184421 21 C 2.284638 3.336366 4.129190 2.492512 3.777881 22 C 1.473379 2.238827 2.507263 4.057191 3.107468 23 O 2.308438 3.329103 3.566227 3.413618 3.281196 24 O 3.461027 4.483157 5.264286 2.500821 4.582495 25 O 2.492124 2.891594 2.602053 5.181429 3.481678 16 17 18 19 20 16 H 0.000000 17 H 1.777747 0.000000 18 C 2.255512 2.173032 0.000000 19 H 2.454418 3.019229 1.094132 0.000000 20 H 2.736464 2.225026 1.098454 1.752485 0.000000 21 C 3.997396 4.791301 3.105751 2.614820 4.107495 22 C 2.971221 4.174446 3.517393 3.273528 4.562898 23 O 3.132390 4.371881 3.062475 2.437536 4.057203 24 O 4.807437 5.518101 3.539599 2.886826 4.356757 25 O 3.011852 4.455877 4.258902 4.008022 5.198025 21 22 23 24 25 21 C 0.000000 22 C 2.292012 0.000000 23 O 1.406933 1.409429 0.000000 24 O 1.209678 3.444085 2.301981 0.000000 25 O 3.453557 1.238913 2.295563 4.536111 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278739 -0.902621 -0.695729 2 6 0 -1.303020 -1.394274 0.300631 3 6 0 -1.188471 1.367288 -0.055846 4 6 0 -2.155059 0.710907 -0.960321 5 1 0 -2.190433 -1.453736 -1.634522 6 1 0 -3.306828 -1.054655 -0.335409 7 1 0 -1.926142 0.897982 -2.012664 8 1 0 -3.163062 1.108195 -0.781577 9 6 0 0.902699 -0.671539 -1.346851 10 1 0 0.494564 -1.345282 -2.087404 11 6 0 0.891317 0.657202 -1.359174 12 1 0 0.683628 1.333389 -2.176358 13 1 0 -0.732218 2.308287 -0.326309 14 1 0 -0.716200 -2.280732 0.112287 15 6 0 -1.277317 0.941513 1.351706 16 1 0 -0.604446 1.496035 2.007020 17 1 0 -2.311789 1.124160 1.679799 18 6 0 -1.078707 -0.660020 1.544595 19 1 0 -0.090335 -0.903160 1.946004 20 1 0 -1.801710 -0.944489 2.321090 21 6 0 1.498540 -1.160023 -0.114768 22 6 0 1.469118 1.131662 -0.089576 23 8 0 1.782478 -0.020255 0.659679 24 8 0 1.781589 -2.282792 0.235367 25 8 0 1.783783 2.252226 0.334959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0887983 0.8311962 0.6636167 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 836.1087281483 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 9.61D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000395 0.001234 -0.003505 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.797728758 A.U. after 16 cycles NFock= 16 Conv=0.57D-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 0.002023085 -0.000165500 0.004879622 2 6 -0.003900129 -0.003495134 -0.010712878 3 6 -0.006610828 0.006198208 -0.003856651 4 6 0.001716176 -0.003246810 -0.004239912 5 1 -0.000732377 -0.000193003 -0.000174370 6 1 0.000358520 0.000990934 0.000526351 7 1 -0.000683859 0.001119485 -0.000352574 8 1 0.000861449 -0.001336101 0.002047841 9 6 -0.000384738 -0.057449605 0.008180207 10 1 0.003737581 0.000114480 -0.006460866 11 6 -0.014353192 0.052836669 0.022006914 12 1 -0.001883478 -0.000297890 0.001134300 13 1 0.000919303 0.000521589 -0.000134756 14 1 -0.000282251 -0.001079925 -0.002919514 15 6 -0.001745439 0.000778834 -0.003049274 16 1 0.001228264 0.000029257 -0.000383250 17 1 0.000644476 0.000314763 0.000846553 18 6 0.003790250 0.001678982 -0.000253603 19 1 -0.000213247 -0.000168411 0.001864187 20 1 -0.002100876 0.000771828 0.000569060 21 6 0.003430270 0.002805473 -0.006948957 22 6 0.022633156 0.040407474 0.000239098 23 8 0.001069053 0.000572275 -0.000879182 24 8 0.002564060 0.002039219 0.005941509 25 8 -0.012085229 -0.043747090 -0.007869857 ------------------------------------------------------------------- Cartesian Forces: Max 0.057449605 RMS 0.012466112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045642006 RMS 0.005442085 Search for a saddle point. Step number 29 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02834 -0.00188 0.00190 0.00418 0.00659 Eigenvalues --- 0.00985 0.01177 0.01444 0.01660 0.02282 Eigenvalues --- 0.02575 0.03000 0.03037 0.03261 0.03627 Eigenvalues --- 0.03927 0.04229 0.04276 0.04464 0.04594 Eigenvalues --- 0.04715 0.04903 0.05455 0.05552 0.05846 Eigenvalues --- 0.06022 0.06333 0.06438 0.06604 0.06982 Eigenvalues --- 0.07369 0.07697 0.08062 0.09344 0.09564 Eigenvalues --- 0.10171 0.10666 0.11067 0.12714 0.13524 Eigenvalues --- 0.15403 0.17134 0.17738 0.19674 0.23373 Eigenvalues --- 0.23979 0.24620 0.25455 0.27593 0.27950 Eigenvalues --- 0.28069 0.28251 0.28292 0.28375 0.28732 Eigenvalues --- 0.29148 0.29213 0.29331 0.29497 0.29617 Eigenvalues --- 0.29947 0.30084 0.31818 0.33524 0.38778 Eigenvalues --- 0.43403 0.49335 0.63186 4.62320 Eigenvectors required to have negative eigenvalues: R9 R5 D70 A33 D67 1 0.61611 0.28090 0.20786 -0.18026 0.17625 R27 D27 A32 D25 D66 1 0.17574 -0.14829 0.13024 -0.12371 -0.12352 RFO step: Lambda0=8.143144225D-03 Lambda=-1.34737352D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.04458690 RMS(Int)= 0.00167860 Iteration 2 RMS(Cart)= 0.00238507 RMS(Int)= 0.00045813 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00045812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79429 -0.00092 0.00000 -0.01696 -0.01704 2.77725 R2 3.09868 0.00441 0.00000 0.02096 0.02055 3.11923 R3 2.06392 0.00043 0.00000 0.00174 0.00174 2.06566 R4 2.07862 -0.00014 0.00000 -0.00217 -0.00217 2.07646 R5 5.37883 -0.00704 0.00000 0.10441 0.10438 5.48321 R6 2.04024 0.00194 0.00000 0.00311 0.00311 2.04335 R7 2.76242 0.00457 0.00000 0.00247 0.00226 2.76469 R8 2.79220 0.00306 0.00000 -0.00691 -0.00708 2.78512 R9 4.82839 -0.00659 0.00000 0.21744 0.21762 5.04601 R10 2.04125 0.00050 0.00000 -0.00095 -0.00095 2.04030 R11 2.78399 -0.00200 0.00000 -0.01688 -0.01648 2.76751 R12 2.06562 0.00071 0.00000 0.00016 0.00016 2.06579 R13 2.07514 0.00048 0.00000 0.00009 0.00009 2.07523 R14 2.04311 0.00076 0.00000 0.00117 0.00117 2.04428 R15 2.51116 0.04507 0.00000 0.00997 0.01053 2.52168 R16 2.74607 0.00533 0.00000 0.04383 0.04402 2.79010 R17 2.04244 0.00063 0.00000 -0.00038 -0.00038 2.04205 R18 2.78428 -0.00160 0.00000 0.01762 0.01760 2.80188 R19 2.06118 0.00076 0.00000 0.00196 0.00196 2.06313 R20 2.07967 0.00020 0.00000 -0.00036 -0.00036 2.07932 R21 3.07135 0.00178 0.00000 0.01931 0.01930 3.09065 R22 2.06761 -0.00054 0.00000 -0.00145 -0.00145 2.06616 R23 2.07578 0.00047 0.00000 -0.00060 -0.00060 2.07518 R24 2.65872 0.00408 0.00000 -0.03046 -0.03065 2.62807 R25 2.28596 0.00036 0.00000 -0.00814 -0.00814 2.27782 R26 2.66343 0.00140 0.00000 -0.01872 -0.01898 2.64445 R27 2.34121 -0.04564 0.00000 -0.02833 -0.02833 2.31288 A1 1.96723 0.00172 0.00000 0.00995 0.00959 1.97683 A2 1.93698 -0.00063 0.00000 0.00910 0.00917 1.94615 A3 1.92843 -0.00006 0.00000 -0.00056 -0.00036 1.92807 A4 1.93022 0.00029 0.00000 -0.00806 -0.00812 1.92210 A5 1.83316 -0.00191 0.00000 -0.01541 -0.01524 1.81792 A6 1.86230 0.00047 0.00000 0.00333 0.00317 1.86547 A7 1.60771 0.00220 0.00000 0.03592 0.03607 1.64379 A8 2.11076 0.00228 0.00000 -0.00199 -0.00181 2.10895 A9 2.10325 -0.00394 0.00000 -0.00259 -0.00280 2.10045 A10 1.25172 -0.00220 0.00000 -0.07619 -0.07593 1.17579 A11 1.81945 0.00105 0.00000 -0.02724 -0.02754 1.79190 A12 2.06856 0.00166 0.00000 0.00209 -0.00040 2.06816 A13 1.66773 0.00114 0.00000 -0.01646 -0.01637 1.65136 A14 2.10602 0.00306 0.00000 0.02198 0.01981 2.12583 A15 2.00095 -0.00273 0.00000 0.00530 0.00461 2.00557 A16 1.33930 -0.00033 0.00000 -0.05407 -0.05336 1.28594 A17 2.04443 -0.00037 0.00000 -0.01502 -0.01514 2.02929 A18 2.11352 -0.00005 0.00000 0.00725 0.00530 2.11882 A19 1.96893 0.00149 0.00000 -0.00387 -0.00416 1.96477 A20 1.91724 0.00075 0.00000 0.00414 0.00391 1.92114 A21 1.83434 -0.00200 0.00000 -0.02304 -0.02258 1.81176 A22 1.95659 -0.00005 0.00000 0.00639 0.00653 1.96312 A23 1.91786 -0.00109 0.00000 0.00948 0.00934 1.92719 A24 1.86192 0.00073 0.00000 0.00570 0.00558 1.86750 A25 1.51646 0.00050 0.00000 0.01084 0.01101 1.52748 A26 1.82619 -0.00490 0.00000 -0.00600 -0.00633 1.81986 A27 1.30947 0.00756 0.00000 0.01181 0.01179 1.32126 A28 2.23132 0.00281 0.00000 0.01947 0.01942 2.25074 A29 2.12476 0.00513 0.00000 0.01344 0.01317 2.13793 A30 1.92570 -0.00781 0.00000 -0.03187 -0.03174 1.89396 A31 1.85473 -0.00065 0.00000 -0.00296 -0.00301 1.85172 A32 1.62621 -0.00342 0.00000 -0.01252 -0.01255 1.61366 A33 1.35940 0.00825 0.00000 -0.00601 -0.00598 1.35342 A34 2.25782 0.00079 0.00000 0.00107 0.00105 2.25886 A35 1.88667 -0.00354 0.00000 0.00291 0.00288 1.88955 A36 2.12398 0.00227 0.00000 0.00029 0.00005 2.12403 A37 1.97131 -0.00062 0.00000 0.00314 0.00293 1.97424 A38 1.86875 -0.00019 0.00000 0.01933 0.01959 1.88834 A39 1.97230 0.00257 0.00000 0.00163 0.00148 1.97378 A40 1.89272 0.00034 0.00000 0.00244 0.00220 1.89491 A41 1.93294 -0.00067 0.00000 -0.01235 -0.01213 1.92081 A42 1.81628 -0.00156 0.00000 -0.01418 -0.01435 1.80193 A43 1.95541 0.00177 0.00000 -0.00208 -0.00287 1.95255 A44 1.91686 0.00014 0.00000 0.01104 0.01146 1.92832 A45 1.95032 -0.00043 0.00000 0.00609 0.00591 1.95623 A46 1.95293 -0.00003 0.00000 0.00477 0.00472 1.95765 A47 1.83242 -0.00201 0.00000 -0.02231 -0.02179 1.81063 A48 1.85218 0.00039 0.00000 0.00149 0.00130 1.85349 A49 1.85161 0.00092 0.00000 0.02222 0.02217 1.87378 A50 2.28280 0.00653 0.00000 0.03144 0.03085 2.31365 A51 2.14761 -0.00744 0.00000 -0.05126 -0.05186 2.09576 A52 1.85676 0.00251 0.00000 0.01017 0.01017 1.86693 A53 2.32696 -0.00609 0.00000 -0.04147 -0.04173 2.28523 A54 2.09507 0.00375 0.00000 0.03394 0.03383 2.12891 A55 1.90139 0.00792 0.00000 -0.00320 -0.00327 1.89812 D1 -1.10265 -0.00266 0.00000 0.01596 0.01632 -1.08633 D2 -2.32245 -0.00103 0.00000 0.08304 0.08308 -2.23937 D3 0.78081 -0.00094 0.00000 0.00581 0.00585 0.78666 D4 1.07333 -0.00147 0.00000 0.01987 0.02010 1.09343 D5 -0.14648 0.00017 0.00000 0.08696 0.08686 -0.05962 D6 2.95679 0.00025 0.00000 0.00972 0.00963 2.96642 D7 3.13557 -0.00132 0.00000 0.02938 0.02964 -3.11797 D8 1.91577 0.00032 0.00000 0.09646 0.09640 2.01217 D9 -1.26415 0.00040 0.00000 0.01922 0.01917 -1.24498 D10 -0.09900 -0.00135 0.00000 -0.05280 -0.05281 -0.15181 D11 2.09771 0.00029 0.00000 -0.04404 -0.04427 2.05344 D12 -2.18841 0.00044 0.00000 -0.04749 -0.04772 -2.23613 D13 -2.27868 -0.00203 0.00000 -0.06603 -0.06582 -2.34450 D14 -0.08196 -0.00039 0.00000 -0.05728 -0.05729 -0.13925 D15 1.91510 -0.00025 0.00000 -0.06073 -0.06073 1.85437 D16 2.00159 -0.00169 0.00000 -0.05785 -0.05778 1.94381 D17 -2.08488 -0.00005 0.00000 -0.04909 -0.04924 -2.13412 D18 -0.08782 0.00009 0.00000 -0.05254 -0.05268 -0.14050 D19 -1.04429 -0.00309 0.00000 -0.05942 -0.05928 -1.10357 D20 1.19631 -0.00069 0.00000 -0.03680 -0.03673 1.15958 D21 3.07383 -0.00651 0.00000 -0.06691 -0.06660 3.00723 D22 1.08463 -0.00110 0.00000 -0.06230 -0.06315 1.02148 D23 -2.95795 0.00130 0.00000 -0.03968 -0.04060 -2.99855 D24 -1.08043 -0.00452 0.00000 -0.06979 -0.07048 -1.15090 D25 3.10537 0.00014 0.00000 -0.06276 -0.06184 3.04353 D26 -0.93721 0.00254 0.00000 -0.04014 -0.03929 -0.97650 D27 0.94031 -0.00328 0.00000 -0.07025 -0.06916 0.87115 D28 -0.55509 0.00038 0.00000 0.04673 0.04648 -0.50861 D29 -2.73678 -0.00097 0.00000 0.03380 0.03378 -2.70300 D30 1.49580 -0.00129 0.00000 0.02119 0.02099 1.51679 D31 1.21075 0.00226 0.00000 0.07185 0.07142 1.28217 D32 -0.97094 0.00091 0.00000 0.05892 0.05872 -0.91222 D33 -3.02155 0.00059 0.00000 0.04630 0.04594 -2.97562 D34 2.54909 0.00048 0.00000 -0.02875 -0.02900 2.52009 D35 0.36740 -0.00087 0.00000 -0.04168 -0.04170 0.32570 D36 -1.68321 -0.00119 0.00000 -0.05429 -0.05448 -1.73769 D37 1.38744 0.00106 0.00000 0.01607 0.01562 1.40306 D38 -0.78793 -0.00107 0.00000 0.00851 0.00848 -0.77945 D39 -2.85522 -0.00123 0.00000 -0.00889 -0.00903 -2.86425 D40 2.74632 0.00126 0.00000 -0.05706 -0.05799 2.68832 D41 0.57095 -0.00087 0.00000 -0.06463 -0.06513 0.50582 D42 -1.49634 -0.00103 0.00000 -0.08203 -0.08265 -1.57898 D43 -0.76432 0.00195 0.00000 0.04161 0.04141 -0.72291 D44 -2.93968 -0.00019 0.00000 0.03405 0.03427 -2.90541 D45 1.27621 -0.00035 0.00000 0.01665 0.01676 1.29297 D46 -1.06846 0.00308 0.00000 -0.01922 -0.01929 -1.08775 D47 1.24723 0.00219 0.00000 -0.02467 -0.02465 1.22258 D48 -2.91093 0.00471 0.00000 -0.02124 -0.02131 -2.93224 D49 3.11621 0.00018 0.00000 -0.04671 -0.04692 3.06929 D50 -0.85128 -0.00072 0.00000 -0.05216 -0.05229 -0.90357 D51 1.27374 0.00180 0.00000 -0.04873 -0.04895 1.22479 D52 1.04995 0.00039 0.00000 -0.03011 -0.03044 1.01951 D53 -2.91755 -0.00050 0.00000 -0.03556 -0.03580 -2.95335 D54 -0.79252 0.00201 0.00000 -0.03213 -0.03246 -0.82498 D55 -3.06619 -0.00122 0.00000 -0.00025 -0.00042 -3.06662 D56 -0.98395 -0.00128 0.00000 0.01734 0.01727 -0.96668 D57 1.00554 -0.00193 0.00000 0.01271 0.01254 1.01808 D58 1.28348 -0.00048 0.00000 0.02787 0.02792 1.31140 D59 -2.91747 -0.00055 0.00000 0.04546 0.04562 -2.87185 D60 -0.92798 -0.00120 0.00000 0.04083 0.04088 -0.88709 D61 -0.29538 0.00019 0.00000 0.10230 0.10191 -0.19347 D62 1.78686 0.00013 0.00000 0.11989 0.11960 1.90646 D63 -2.50684 -0.00052 0.00000 0.11526 0.11487 -2.39196 D64 -0.07484 -0.00091 0.00000 0.02238 0.02210 -0.05274 D65 -1.96505 0.00410 0.00000 0.04234 0.04211 -1.92294 D66 1.36097 0.00693 0.00000 0.01575 0.01547 1.37643 D67 1.62812 -0.00324 0.00000 0.03890 0.03867 1.66680 D68 -0.26209 0.00178 0.00000 0.05886 0.05868 -0.20341 D69 3.06393 0.00461 0.00000 0.03227 0.03204 3.09597 D70 -1.45650 -0.00598 0.00000 0.01775 0.01756 -1.43895 D71 2.93647 -0.00097 0.00000 0.03771 0.03757 2.97404 D72 -0.02070 0.00186 0.00000 0.01112 0.01093 -0.00977 D73 -1.69510 -0.00018 0.00000 -0.01269 -0.01213 -1.70723 D74 1.49815 -0.00010 0.00000 -0.06460 -0.06475 1.43340 D75 -3.03225 -0.00393 0.00000 -0.02883 -0.02877 -3.06103 D76 0.16100 -0.00384 0.00000 -0.08073 -0.08140 0.07960 D77 0.05645 -0.00143 0.00000 -0.00884 -0.00893 0.04751 D78 -3.03348 -0.00135 0.00000 -0.06074 -0.06156 -3.09504 D79 1.78144 0.00049 0.00000 -0.01348 -0.01351 1.76793 D80 -1.46452 0.00297 0.00000 0.02080 0.02033 -1.44419 D81 -0.02276 -0.00167 0.00000 -0.00821 -0.00818 -0.03093 D82 3.01447 0.00081 0.00000 0.02607 0.02567 3.04013 D83 -2.99694 0.00102 0.00000 -0.03242 -0.03244 -3.02938 D84 0.04029 0.00350 0.00000 0.00186 0.00140 0.04169 D85 -0.33693 -0.00027 0.00000 -0.05319 -0.05348 -0.39040 D86 1.82470 0.00123 0.00000 -0.03661 -0.03691 1.78780 D87 -2.45707 0.00054 0.00000 -0.04518 -0.04540 -2.50247 D88 -2.56859 -0.00094 0.00000 -0.04849 -0.04860 -2.61718 D89 -0.40696 0.00056 0.00000 -0.03191 -0.03203 -0.43898 D90 1.59445 -0.00013 0.00000 -0.04048 -0.04052 1.55393 D91 1.68407 -0.00018 0.00000 -0.03782 -0.03802 1.64606 D92 -2.43748 0.00133 0.00000 -0.02124 -0.02144 -2.45893 D93 -0.43607 0.00064 0.00000 -0.02981 -0.02994 -0.46601 D94 -0.06983 -0.00030 0.00000 0.00270 0.00299 -0.06685 D95 3.02510 0.00012 0.00000 0.05239 0.05046 3.07556 D96 0.05827 0.00121 0.00000 0.00293 0.00268 0.06095 D97 -2.99567 -0.00017 0.00000 -0.02067 -0.02218 -3.01785 Item Value Threshold Converged? Maximum Force 0.045642 0.000450 NO RMS Force 0.005442 0.000300 NO Maximum Displacement 0.201012 0.001800 NO RMS Displacement 0.045494 0.001200 NO Predicted change in Energy=-3.613537D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229645 -1.215172 0.152305 2 6 0 0.207135 -1.354421 0.428296 3 6 0 -0.633817 1.314738 0.246599 4 6 0 -1.701395 0.350402 -0.073523 5 1 0 -1.534982 -1.826813 -0.700649 6 1 0 -1.821078 -1.552369 1.014800 7 1 0 -2.093690 0.481820 -1.085378 8 1 0 -2.546787 0.471550 0.616837 9 6 0 1.021552 -0.261136 -2.133089 10 1 0 0.528761 -1.105093 -2.596935 11 6 0 0.633072 1.014564 -2.084716 12 1 0 -0.155316 1.512993 -2.630360 13 1 0 -0.596812 2.293870 -0.206879 14 1 0 0.817076 -2.041175 -0.142263 15 6 0 0.139979 1.001415 1.449860 16 1 0 0.872006 1.771399 1.701274 17 1 0 -0.561039 0.896221 2.291425 18 6 0 0.866437 -0.462326 1.382173 19 1 0 1.933544 -0.383236 1.157505 20 1 0 0.797196 -0.835795 2.412529 21 6 0 2.282402 -0.396306 -1.376843 22 6 0 1.621354 1.770990 -1.278801 23 8 0 2.576109 0.849804 -0.833677 24 8 0 3.018768 -1.330016 -1.179681 25 8 0 1.720944 2.969261 -1.050302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469659 0.000000 3 C 2.600836 2.804394 0.000000 4 C 1.650627 2.607821 1.473820 0.000000 5 H 1.093099 2.129000 3.402751 2.271836 0.000000 6 H 1.098814 2.120570 3.196877 2.195292 1.760663 7 H 2.271171 3.310103 2.144562 1.093168 2.406232 8 H 2.189905 3.309653 2.123086 1.098163 2.835840 9 C 3.346805 2.901592 3.299476 3.468462 3.322513 10 H 3.265338 3.052479 3.910608 3.668741 2.894100 11 C 3.666839 3.479762 2.670233 3.152102 3.832691 12 H 4.042313 4.208184 2.923211 3.206149 4.096531 13 H 3.583695 3.789433 1.079681 2.239410 4.254879 14 H 2.226683 1.081293 3.676746 3.473767 2.426916 15 C 2.910804 2.568671 1.464503 2.476928 3.927983 16 H 3.966844 3.439953 2.142924 3.433880 4.950752 17 H 3.079098 3.021048 2.088484 2.681662 4.161247 18 C 2.544191 1.463009 2.588097 3.061591 3.459303 19 H 3.421740 2.110790 3.210017 3.907228 4.191339 20 H 3.059514 2.134087 3.371030 3.718935 4.014106 21 C 3.917054 2.912601 3.750676 4.257564 4.132312 22 C 4.369603 3.831761 2.760581 3.809386 4.820882 23 O 4.440726 3.473215 3.418594 4.373131 4.907447 24 O 4.453806 3.239053 4.729733 5.131016 4.605748 25 O 5.259441 4.813740 3.156627 4.418701 5.807377 6 7 8 9 10 6 H 0.000000 7 H 2.936493 0.000000 8 H 2.186613 1.761516 0.000000 9 C 4.433625 3.369631 4.564205 0.000000 10 H 4.332024 3.417651 4.719441 1.081786 0.000000 11 C 4.713703 2.952579 4.207702 1.334417 2.183162 12 H 5.045632 2.684693 4.165096 2.186283 2.706188 13 H 4.217212 2.509169 2.793163 3.585728 4.304908 14 H 2.921913 3.965794 4.266801 2.678384 2.642876 15 C 3.249128 3.418580 2.862410 3.899838 4.578764 16 H 4.332595 4.268934 3.814938 4.342339 5.183303 17 H 3.035302 3.731426 2.632068 4.839461 5.393420 18 C 2.923335 3.967690 3.620491 3.524430 4.044809 19 H 3.935025 4.690144 4.593075 3.416818 4.073121 20 H 3.053274 4.725324 4.014459 4.587288 5.023874 21 C 4.888250 4.472833 5.296131 1.476455 2.250835 22 C 5.306190 3.937121 4.759767 2.284537 3.347102 23 O 5.340651 4.691032 5.337708 2.310693 3.335016 24 O 5.318768 5.424837 6.119519 2.457714 2.873906 25 O 6.103745 4.554121 5.218375 3.478080 4.518156 11 12 13 14 15 11 C 0.000000 12 H 1.080609 0.000000 13 H 2.583701 2.584173 0.000000 14 H 3.625538 4.446154 4.560249 0.000000 15 C 3.568829 4.122755 2.226675 3.500096 0.000000 16 H 3.868283 4.459285 2.464031 4.235253 1.091764 17 H 4.537677 4.976844 2.862904 4.055900 1.100328 18 C 3.775577 4.587623 3.501828 2.195246 1.635500 19 H 3.762588 4.723023 3.928249 2.384253 2.284646 20 H 4.865797 5.644007 4.312697 2.824942 2.175778 21 C 2.282965 3.340539 4.110443 2.525265 3.812330 22 C 1.482693 2.247183 2.518468 4.058471 3.198798 23 O 2.316815 3.335951 3.541981 3.453986 3.342493 24 O 3.465211 4.501331 5.210692 2.535633 4.542850 25 O 2.464613 2.852657 2.557246 5.171652 3.552841 16 17 18 19 20 16 H 0.000000 17 H 1.779840 0.000000 18 C 2.256410 2.170270 0.000000 19 H 2.462722 3.024190 1.093366 0.000000 20 H 2.703506 2.204393 1.098138 1.752478 0.000000 21 C 4.020320 4.817880 3.101852 2.558280 4.093694 22 C 3.072844 4.274876 3.555051 3.267069 4.593526 23 O 3.190499 4.428330 3.091061 2.428598 4.067386 24 O 4.746290 5.460743 3.456662 2.745276 4.252482 25 O 3.118772 4.546655 4.292191 4.019806 5.227137 21 22 23 24 25 21 C 0.000000 22 C 2.267989 0.000000 23 O 1.390714 1.399384 0.000000 24 O 1.205372 3.402768 2.251062 0.000000 25 O 3.427668 1.223921 2.295720 4.492757 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323653 -0.854256 -0.735034 2 6 0 -1.343014 -1.416696 0.204064 3 6 0 -1.234708 1.380212 0.030276 4 6 0 -2.179833 0.778800 -0.927423 5 1 0 -2.279566 -1.352832 -1.706808 6 1 0 -3.344528 -0.990938 -0.352252 7 1 0 -1.929422 1.013717 -1.965269 8 1 0 -3.196407 1.154169 -0.749554 9 6 0 0.950517 -0.639969 -1.394576 10 1 0 0.577435 -1.300547 -2.165749 11 6 0 0.941845 0.693861 -1.355972 12 1 0 0.721195 1.401716 -2.142083 13 1 0 -0.711461 2.299156 -0.187589 14 1 0 -0.726910 -2.259722 -0.076860 15 6 0 -1.324653 0.858706 1.395820 16 1 0 -0.665193 1.375066 2.096129 17 1 0 -2.362925 0.976056 1.740700 18 6 0 -1.081181 -0.756220 1.482974 19 1 0 -0.078879 -1.003429 1.843152 20 1 0 -1.777554 -1.083089 2.266638 21 6 0 1.536596 -1.141671 -0.135717 22 6 0 1.512643 1.124831 -0.057191 23 8 0 1.811168 -0.037053 0.663353 24 8 0 1.785973 -2.251894 0.261948 25 8 0 1.783717 2.239582 0.369227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0937855 0.8087235 0.6522182 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 832.3950138386 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 9.91D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 -0.017403 0.002991 -0.000579 Ang= -2.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.799679741 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027345 -0.003197309 0.004366897 2 6 0.001021260 -0.002867581 -0.007750602 3 6 -0.008502173 0.005076572 -0.001252418 4 6 0.002573838 0.000049978 -0.003731075 5 1 -0.000350966 -0.000073543 0.000252624 6 1 0.000087493 0.001022406 0.000428399 7 1 -0.000659803 0.001335105 -0.000301538 8 1 0.000986392 -0.001168162 0.001343538 9 6 0.009654069 -0.041134006 0.012865122 10 1 0.003623275 0.000588701 -0.004451680 11 6 -0.007195809 0.038146286 0.017213409 12 1 -0.001689460 0.000126379 0.001164694 13 1 0.001595924 -0.000612952 -0.002383241 14 1 -0.000409001 0.000320243 -0.002751990 15 6 -0.000547217 0.002479399 -0.000841524 16 1 0.000614393 -0.000257501 -0.000210994 17 1 0.000425204 0.000333243 0.000446490 18 6 0.001392603 -0.001673766 -0.000624413 19 1 0.000106711 -0.000846825 0.001689092 20 1 -0.001814947 0.000936170 0.000323722 21 6 -0.002245937 -0.001417582 -0.005244282 22 6 0.003494027 0.026019870 -0.006312046 23 8 -0.001305531 0.009864281 -0.001771126 24 8 0.001410228 -0.007914588 -0.000203325 25 8 -0.002237227 -0.025134819 -0.002263733 ------------------------------------------------------------------- Cartesian Forces: Max 0.041134006 RMS 0.008662607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035296580 RMS 0.003876600 Search for a saddle point. Step number 30 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02543 -0.00525 0.00082 0.00441 0.00653 Eigenvalues --- 0.00973 0.01187 0.01454 0.01657 0.02292 Eigenvalues --- 0.02577 0.02994 0.03011 0.03193 0.03576 Eigenvalues --- 0.03918 0.04187 0.04248 0.04438 0.04579 Eigenvalues --- 0.04707 0.04868 0.05440 0.05678 0.05837 Eigenvalues --- 0.06067 0.06337 0.06480 0.06576 0.06969 Eigenvalues --- 0.07336 0.07668 0.08192 0.09323 0.09556 Eigenvalues --- 0.10215 0.10656 0.11063 0.12748 0.13708 Eigenvalues --- 0.15377 0.17194 0.17851 0.19837 0.23381 Eigenvalues --- 0.23897 0.24585 0.25466 0.27508 0.27888 Eigenvalues --- 0.28044 0.28247 0.28273 0.28355 0.28724 Eigenvalues --- 0.29113 0.29200 0.29329 0.29495 0.29622 Eigenvalues --- 0.29913 0.30032 0.31943 0.33521 0.38718 Eigenvalues --- 0.43427 0.49321 0.63254 4.62758 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D67 A33 1 -0.61871 -0.27423 -0.20337 -0.18010 0.17976 R27 D2 A32 D27 D66 1 -0.16868 0.14363 -0.13114 0.12799 0.12387 RFO step: Lambda0=5.602621423D-03 Lambda=-1.27701165D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03324959 RMS(Int)= 0.00275426 Iteration 2 RMS(Cart)= 0.00457392 RMS(Int)= 0.00049906 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00049905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77725 0.00072 0.00000 -0.00897 -0.00932 2.76793 R2 3.11923 0.00487 0.00000 0.03085 0.03057 3.14981 R3 2.06566 -0.00006 0.00000 -0.00062 -0.00062 2.06503 R4 2.07646 -0.00003 0.00000 -0.00264 -0.00264 2.07381 R5 5.48321 -0.00496 0.00000 0.07299 0.07316 5.55638 R6 2.04335 0.00102 0.00000 0.00118 0.00118 2.04453 R7 2.76469 0.00222 0.00000 -0.00912 -0.00938 2.75531 R8 2.78512 0.00043 0.00000 -0.01549 -0.01532 2.76979 R9 5.04601 -0.00470 0.00000 0.23738 0.23734 5.28334 R10 2.04030 0.00050 0.00000 -0.00124 -0.00124 2.03906 R11 2.76751 0.00050 0.00000 -0.01413 -0.01391 2.75360 R12 2.06579 0.00068 0.00000 0.00070 0.00070 2.06648 R13 2.07523 -0.00005 0.00000 -0.00114 -0.00114 2.07409 R14 2.04428 -0.00020 0.00000 -0.00132 -0.00132 2.04296 R15 2.52168 0.03530 0.00000 0.00641 0.00677 2.52845 R16 2.79010 -0.00534 0.00000 -0.02169 -0.02163 2.76847 R17 2.04205 0.00070 0.00000 0.00257 0.00257 2.04463 R18 2.80188 -0.00554 0.00000 -0.02067 -0.02067 2.78122 R19 2.06313 0.00018 0.00000 0.00007 0.00007 2.06321 R20 2.07932 0.00004 0.00000 -0.00124 -0.00124 2.07808 R21 3.09065 0.00454 0.00000 0.02747 0.02750 3.11815 R22 2.06616 -0.00031 0.00000 0.00006 0.00006 2.06623 R23 2.07518 0.00010 0.00000 -0.00153 -0.00153 2.07365 R24 2.62807 0.01113 0.00000 0.03830 0.03824 2.66631 R25 2.27782 0.00696 0.00000 -0.00129 -0.00129 2.27653 R26 2.64445 0.00179 0.00000 0.00773 0.00762 2.65208 R27 2.31288 -0.02521 0.00000 -0.01846 -0.01846 2.29442 A1 1.97683 0.00110 0.00000 0.00387 0.00375 1.98058 A2 1.94615 -0.00056 0.00000 0.00803 0.00819 1.95434 A3 1.92807 0.00025 0.00000 0.00786 0.00774 1.93582 A4 1.92210 0.00005 0.00000 -0.00716 -0.00721 1.91489 A5 1.81792 -0.00124 0.00000 -0.01971 -0.01961 1.79832 A6 1.86547 0.00033 0.00000 0.00557 0.00538 1.87085 A7 1.64379 0.00182 0.00000 0.02934 0.02936 1.67315 A8 2.10895 0.00138 0.00000 -0.00846 -0.00802 2.10093 A9 2.10045 -0.00326 0.00000 -0.00188 -0.00224 2.09820 A10 1.17579 -0.00166 0.00000 -0.06803 -0.06780 1.10799 A11 1.79190 0.00078 0.00000 -0.00737 -0.00732 1.78459 A12 2.06816 0.00188 0.00000 0.00531 0.00412 2.07228 A13 1.65136 0.00114 0.00000 -0.01487 -0.01477 1.63659 A14 2.12583 0.00165 0.00000 0.00159 -0.00227 2.12356 A15 2.00557 -0.00233 0.00000 0.01782 0.01668 2.02224 A16 1.28594 -0.00115 0.00000 -0.08161 -0.08126 1.20468 A17 2.02929 -0.00035 0.00000 -0.02894 -0.02855 2.00074 A18 2.11882 0.00101 0.00000 0.01536 0.01111 2.12993 A19 1.96477 0.00181 0.00000 -0.00158 -0.00109 1.96368 A20 1.92114 0.00044 0.00000 0.00306 0.00290 1.92404 A21 1.81176 -0.00160 0.00000 -0.01990 -0.02000 1.79176 A22 1.96312 -0.00046 0.00000 0.00143 0.00114 1.96426 A23 1.92719 -0.00098 0.00000 0.01005 0.01001 1.93720 A24 1.86750 0.00063 0.00000 0.00587 0.00589 1.87339 A25 1.52748 -0.00004 0.00000 0.01835 0.01869 1.54616 A26 1.81986 -0.00301 0.00000 0.00106 0.00080 1.82066 A27 1.32126 0.00563 0.00000 0.02197 0.02194 1.34321 A28 2.25074 0.00103 0.00000 0.00846 0.00801 2.25875 A29 2.13793 0.00130 0.00000 -0.01746 -0.01825 2.11967 A30 1.89396 -0.00226 0.00000 0.01073 0.01065 1.90461 A31 1.85172 -0.00085 0.00000 -0.00887 -0.00904 1.84267 A32 1.61366 -0.00258 0.00000 -0.01094 -0.01097 1.60269 A33 1.35342 0.00659 0.00000 -0.00371 -0.00346 1.34996 A34 2.25886 0.00051 0.00000 -0.00088 -0.00110 2.25777 A35 1.88955 -0.00138 0.00000 0.00608 0.00607 1.89562 A36 2.12403 0.00055 0.00000 -0.00116 -0.00132 2.12271 A37 1.97424 -0.00014 0.00000 0.00517 0.00504 1.97928 A38 1.88834 -0.00029 0.00000 0.01291 0.01296 1.90129 A39 1.97378 0.00150 0.00000 0.00147 0.00162 1.97540 A40 1.89491 0.00016 0.00000 0.00319 0.00303 1.89794 A41 1.92081 -0.00033 0.00000 -0.01089 -0.01116 1.90965 A42 1.80193 -0.00102 0.00000 -0.01269 -0.01250 1.78942 A43 1.95255 0.00152 0.00000 0.00594 0.00599 1.95853 A44 1.92832 -0.00022 0.00000 0.00312 0.00318 1.93150 A45 1.95623 -0.00021 0.00000 0.00855 0.00846 1.96469 A46 1.95765 0.00011 0.00000 -0.00152 -0.00180 1.95585 A47 1.81063 -0.00160 0.00000 -0.02259 -0.02237 1.78826 A48 1.85349 0.00026 0.00000 0.00529 0.00519 1.85867 A49 1.87378 -0.00305 0.00000 -0.01324 -0.01317 1.86061 A50 2.31365 -0.00292 0.00000 -0.03157 -0.03161 2.28204 A51 2.09576 0.00598 0.00000 0.04481 0.04476 2.14052 A52 1.86693 -0.00088 0.00000 -0.00259 -0.00261 1.86432 A53 2.28523 0.00193 0.00000 0.01704 0.01704 2.30228 A54 2.12891 -0.00099 0.00000 -0.01426 -0.01425 2.11465 A55 1.89812 0.00762 0.00000 0.00019 0.00008 1.89821 D1 -1.08633 -0.00133 0.00000 -0.01134 -0.01126 -1.09759 D2 -2.23937 -0.00025 0.00000 0.04911 0.04900 -2.19037 D3 0.78666 -0.00010 0.00000 -0.00192 -0.00180 0.78487 D4 1.09343 -0.00085 0.00000 -0.01149 -0.01141 1.08201 D5 -0.05962 0.00023 0.00000 0.04896 0.04885 -0.01076 D6 2.96642 0.00038 0.00000 -0.00207 -0.00195 2.96447 D7 -3.11797 -0.00064 0.00000 0.00577 0.00591 -3.11206 D8 2.01217 0.00044 0.00000 0.06622 0.06617 2.07835 D9 -1.24498 0.00060 0.00000 0.01520 0.01537 -1.22960 D10 -0.15181 -0.00122 0.00000 -0.01951 -0.01921 -0.17102 D11 2.05344 -0.00010 0.00000 -0.01640 -0.01625 2.03719 D12 -2.23613 0.00001 0.00000 -0.01850 -0.01843 -2.25456 D13 -2.34450 -0.00134 0.00000 -0.02744 -0.02720 -2.37170 D14 -0.13925 -0.00023 0.00000 -0.02433 -0.02424 -0.16349 D15 1.85437 -0.00012 0.00000 -0.02643 -0.02642 1.82795 D16 1.94381 -0.00111 0.00000 -0.02053 -0.02038 1.92343 D17 -2.13412 0.00001 0.00000 -0.01742 -0.01742 -2.15154 D18 -0.14050 0.00011 0.00000 -0.01952 -0.01960 -0.16010 D19 -1.10357 -0.00192 0.00000 -0.05011 -0.04996 -1.15354 D20 1.15958 -0.00132 0.00000 -0.03572 -0.03577 1.12381 D21 3.00723 -0.00203 0.00000 -0.02044 -0.02049 2.98674 D22 1.02148 -0.00093 0.00000 -0.06074 -0.06109 0.96039 D23 -2.99855 -0.00033 0.00000 -0.04635 -0.04689 -3.04544 D24 -1.15090 -0.00104 0.00000 -0.03108 -0.03161 -1.18251 D25 3.04353 0.00076 0.00000 -0.05562 -0.05515 2.98838 D26 -0.97650 0.00136 0.00000 -0.04123 -0.04095 -1.01746 D27 0.87115 0.00065 0.00000 -0.02595 -0.02568 0.84547 D28 -0.50861 -0.00011 0.00000 0.00445 0.00415 -0.50446 D29 -2.70300 -0.00123 0.00000 -0.00039 -0.00046 -2.70346 D30 1.51679 -0.00127 0.00000 -0.01459 -0.01467 1.50212 D31 1.28217 0.00143 0.00000 0.03458 0.03421 1.31638 D32 -0.91222 0.00031 0.00000 0.02975 0.02960 -0.88263 D33 -2.97562 0.00027 0.00000 0.01555 0.01539 -2.96022 D34 2.52009 0.00002 0.00000 -0.04629 -0.04661 2.47348 D35 0.32570 -0.00110 0.00000 -0.05113 -0.05123 0.27448 D36 -1.73769 -0.00114 0.00000 -0.06533 -0.06543 -1.80312 D37 1.40306 0.00085 0.00000 -0.00919 -0.00948 1.39358 D38 -0.77945 -0.00082 0.00000 -0.01319 -0.01342 -0.79287 D39 -2.86425 -0.00065 0.00000 -0.02847 -0.02866 -2.89291 D40 2.68832 0.00005 0.00000 -0.11495 -0.11471 2.57361 D41 0.50582 -0.00163 0.00000 -0.11896 -0.11865 0.38717 D42 -1.57898 -0.00146 0.00000 -0.13424 -0.13390 -1.71288 D43 -0.72291 0.00147 0.00000 0.02664 0.02650 -0.69641 D44 -2.90541 -0.00020 0.00000 0.02263 0.02255 -2.88286 D45 1.29297 -0.00003 0.00000 0.00736 0.00731 1.30029 D46 -1.08775 0.00214 0.00000 -0.02882 -0.02865 -1.11639 D47 1.22258 0.00131 0.00000 -0.03733 -0.03718 1.18540 D48 -2.93224 0.00190 0.00000 -0.03565 -0.03559 -2.96783 D49 3.06929 0.00066 0.00000 -0.04193 -0.04167 3.02762 D50 -0.90357 -0.00017 0.00000 -0.05044 -0.05020 -0.95378 D51 1.22479 0.00042 0.00000 -0.04876 -0.04861 1.17619 D52 1.01951 -0.00004 0.00000 -0.02825 -0.02852 0.99099 D53 -2.95335 -0.00087 0.00000 -0.03676 -0.03706 -2.99041 D54 -0.82498 -0.00028 0.00000 -0.03508 -0.03546 -0.86044 D55 -3.06662 -0.00099 0.00000 -0.03510 -0.03552 -3.10214 D56 -0.96668 -0.00107 0.00000 -0.01897 -0.01936 -0.98604 D57 1.01808 -0.00167 0.00000 -0.02572 -0.02578 0.99230 D58 1.31140 -0.00064 0.00000 -0.00880 -0.00869 1.30271 D59 -2.87185 -0.00072 0.00000 0.00733 0.00748 -2.86437 D60 -0.88709 -0.00133 0.00000 0.00058 0.00106 -0.88604 D61 -0.19347 0.00054 0.00000 0.10353 0.10398 -0.08949 D62 1.90646 0.00046 0.00000 0.11966 0.12015 2.02661 D63 -2.39196 -0.00014 0.00000 0.11291 0.11373 -2.27824 D64 -0.05274 -0.00046 0.00000 0.02864 0.02845 -0.02429 D65 -1.92294 0.00370 0.00000 0.05297 0.05292 -1.87002 D66 1.37643 0.00607 0.00000 0.02352 0.02348 1.39991 D67 1.66680 -0.00270 0.00000 0.05734 0.05748 1.72428 D68 -0.20341 0.00146 0.00000 0.08167 0.08195 -0.12146 D69 3.09597 0.00383 0.00000 0.05223 0.05251 -3.13471 D70 -1.43895 -0.00517 0.00000 0.00266 0.00249 -1.43646 D71 2.97404 -0.00101 0.00000 0.02698 0.02696 3.00099 D72 -0.00977 0.00136 0.00000 -0.00246 -0.00248 -0.01226 D73 -1.70723 -0.00048 0.00000 -0.01363 -0.01369 -1.72092 D74 1.43340 0.00082 0.00000 -0.00540 -0.00568 1.42772 D75 -3.06103 -0.00389 0.00000 -0.05917 -0.05857 -3.11959 D76 0.07960 -0.00259 0.00000 -0.05094 -0.05055 0.02905 D77 0.04751 -0.00162 0.00000 -0.00816 -0.00818 0.03933 D78 -3.09504 -0.00031 0.00000 0.00007 -0.00017 -3.09521 D79 1.76793 0.00030 0.00000 -0.00007 -0.00007 1.76786 D80 -1.44419 0.00114 0.00000 0.00230 0.00220 -1.44199 D81 -0.03093 -0.00090 0.00000 0.01134 0.01150 -0.01944 D82 3.04013 -0.00006 0.00000 0.01371 0.01377 3.05390 D83 -3.02938 0.00124 0.00000 -0.01533 -0.01517 -3.04455 D84 0.04169 0.00208 0.00000 -0.01296 -0.01290 0.02879 D85 -0.39040 0.00013 0.00000 0.01102 0.01082 -0.37958 D86 1.78780 0.00110 0.00000 0.01859 0.01832 1.80612 D87 -2.50247 0.00056 0.00000 0.01153 0.01132 -2.49116 D88 -2.61718 -0.00059 0.00000 0.01182 0.01190 -2.60529 D89 -0.43898 0.00038 0.00000 0.01940 0.01940 -0.41958 D90 1.55393 -0.00016 0.00000 0.01234 0.01239 1.56632 D91 1.64606 -0.00011 0.00000 0.01950 0.01951 1.66557 D92 -2.45893 0.00087 0.00000 0.02707 0.02701 -2.43191 D93 -0.46601 0.00033 0.00000 0.02001 0.02001 -0.44601 D94 -0.06685 0.00058 0.00000 0.01555 0.01562 -0.05123 D95 3.07556 -0.00052 0.00000 0.00859 0.00846 3.08402 D96 0.06095 0.00020 0.00000 -0.01661 -0.01675 0.04420 D97 -3.01785 -0.00070 0.00000 -0.02021 -0.02020 -3.03805 Item Value Threshold Converged? Maximum Force 0.035297 0.000450 NO RMS Force 0.003877 0.000300 NO Maximum Displacement 0.195141 0.001800 NO RMS Displacement 0.036022 0.001200 NO Predicted change in Energy=-3.445904D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249029 -1.214753 0.169389 2 6 0 0.184311 -1.360506 0.433429 3 6 0 -0.672483 1.324167 0.306057 4 6 0 -1.728217 0.367962 -0.039496 5 1 0 -1.570041 -1.813164 -0.686763 6 1 0 -1.841694 -1.540827 1.033531 7 1 0 -2.113024 0.516190 -1.052301 8 1 0 -2.578279 0.454839 0.649335 9 6 0 1.077560 -0.269007 -2.146522 10 1 0 0.632025 -1.125602 -2.632829 11 6 0 0.668260 1.004692 -2.126428 12 1 0 -0.138776 1.474792 -2.672649 13 1 0 -0.572986 2.268151 -0.207062 14 1 0 0.790641 -2.011317 -0.182489 15 6 0 0.120434 0.997430 1.484103 16 1 0 0.868233 1.754857 1.727281 17 1 0 -0.552847 0.876357 2.345097 18 6 0 0.847846 -0.480512 1.388015 19 1 0 1.914394 -0.399360 1.161272 20 1 0 0.775693 -0.847422 2.419663 21 6 0 2.324851 -0.384419 -1.386786 22 6 0 1.624467 1.792843 -1.332356 23 8 0 2.601753 0.898541 -0.868977 24 8 0 3.042539 -1.332310 -1.192635 25 8 0 1.706145 2.983547 -1.109369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464726 0.000000 3 C 2.607144 2.820956 0.000000 4 C 1.666806 2.620882 1.465711 0.000000 5 H 1.092768 2.130136 3.410887 2.280633 0.000000 6 H 1.097415 2.120692 3.178752 2.192656 1.762775 7 H 2.288051 3.317700 2.138486 1.093537 2.419575 8 H 2.187416 3.312702 2.122647 1.097561 2.818783 9 C 3.416269 2.940308 3.408225 3.566185 3.394865 10 H 3.376201 3.107662 4.042296 3.811411 3.018114 11 C 3.724608 3.518698 2.795826 3.240959 3.875944 12 H 4.067369 4.217940 3.029888 3.268775 4.099136 13 H 3.567824 3.761766 1.079026 2.230102 4.228636 14 H 2.217789 1.081918 3.674897 3.467862 2.422061 15 C 2.915073 2.582220 1.457143 2.476912 3.933167 16 H 3.965905 3.441989 2.139900 3.433151 4.950107 17 H 3.096952 3.033387 2.091059 2.706703 4.178563 18 C 2.533977 1.458047 2.595939 3.064930 3.453526 19 H 3.414079 2.108731 3.223953 3.911425 4.189912 20 H 3.049288 2.134974 3.358622 3.714052 4.010612 21 C 3.985442 2.974532 3.843045 4.336892 4.207319 22 C 4.422425 3.890457 2.860075 3.865522 4.860552 23 O 4.513616 3.555781 3.504637 4.440517 4.978997 24 O 4.504052 3.288518 4.806698 5.194302 4.665086 25 O 5.290935 4.854586 3.227203 4.447556 5.824125 6 7 8 9 10 6 H 0.000000 7 H 2.942047 0.000000 8 H 2.161677 1.765160 0.000000 9 C 4.500257 3.463190 4.658962 0.000000 10 H 4.442285 3.567751 4.855558 1.081088 0.000000 11 C 4.771256 3.021246 4.306648 1.337998 2.189956 12 H 5.072441 2.728022 4.245828 2.190232 2.712520 13 H 4.202024 2.481030 2.835968 3.594854 4.342114 14 H 2.937559 3.946662 4.257168 2.641097 2.610329 15 C 3.239708 3.413689 2.876507 3.962498 4.660270 16 H 4.322791 4.260078 3.838028 4.375636 5.231003 17 H 3.037122 3.755820 2.675007 4.913728 5.494680 18 C 2.912653 3.964254 3.627514 3.548303 4.077978 19 H 3.927781 4.685961 4.601722 3.414496 4.070270 20 H 3.041856 4.717908 4.009871 4.612562 5.062183 21 C 4.955332 4.540673 5.375018 1.465010 2.228819 22 C 5.359576 3.959433 4.835331 2.283244 3.345668 23 O 5.414266 4.733806 5.416167 2.306177 3.329888 24 O 5.371688 5.478730 6.179025 2.429333 2.815576 25 O 6.135890 4.547214 5.276712 3.471298 4.512180 11 12 13 14 15 11 C 0.000000 12 H 1.081969 0.000000 13 H 2.611702 2.626228 0.000000 14 H 3.590291 4.383796 4.491540 0.000000 15 C 3.651863 4.192093 2.226118 3.504178 0.000000 16 H 3.931133 4.522375 2.466225 4.223423 1.091803 17 H 4.637036 5.070241 2.907062 4.065995 1.099670 18 C 3.819606 4.613634 3.481118 2.193882 1.650053 19 H 3.785919 4.735704 3.895512 2.380529 2.296418 20 H 4.910072 5.671028 4.292483 2.850626 2.169819 21 C 2.284949 3.343586 4.101870 2.539868 3.874398 22 C 1.471756 2.237536 2.514160 4.060677 3.290477 23 O 2.308862 3.331034 3.520360 3.495521 3.421068 24 O 3.459878 4.493443 5.196797 2.559783 4.596881 25 O 2.455093 2.850248 2.553505 5.161969 3.631148 16 17 18 19 20 16 H 0.000000 17 H 1.781270 0.000000 18 C 2.261060 2.172335 0.000000 19 H 2.460786 3.019300 1.093400 0.000000 20 H 2.694403 2.177612 1.097327 1.755263 0.000000 21 C 4.049153 4.878283 3.144884 2.580948 4.135615 22 C 3.151937 4.370846 3.629284 3.332865 4.665732 23 O 3.237116 4.503583 3.173640 2.505777 4.147051 24 O 4.773271 5.506411 3.493135 2.772000 4.292133 25 O 3.202867 4.634288 4.355836 4.079613 5.291137 21 22 23 24 25 21 C 0.000000 22 C 2.287787 0.000000 23 O 1.410952 1.403419 0.000000 24 O 1.204687 3.434682 2.296899 0.000000 25 O 3.435542 1.214154 2.281919 4.518795 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335109 -0.864014 -0.773702 2 6 0 -1.364642 -1.431172 0.165419 3 6 0 -1.312204 1.387058 0.053063 4 6 0 -2.210871 0.789919 -0.938971 5 1 0 -2.278109 -1.338027 -1.756659 6 1 0 -3.360517 -0.999814 -0.407074 7 1 0 -1.933575 1.047826 -1.964843 8 1 0 -3.244581 1.125336 -0.785417 9 6 0 1.023263 -0.651722 -1.362907 10 1 0 0.715364 -1.335606 -2.141528 11 6 0 1.002240 0.686049 -1.349997 12 1 0 0.768279 1.376386 -2.149593 13 1 0 -0.718358 2.259193 -0.172819 14 1 0 -0.706920 -2.232245 -0.144790 15 6 0 -1.396237 0.836751 1.399676 16 1 0 -0.738811 1.336197 2.114084 17 1 0 -2.433393 0.920672 1.755399 18 6 0 -1.129823 -0.790744 1.454068 19 1 0 -0.130913 -1.031114 1.828131 20 1 0 -1.838609 -1.121077 2.223892 21 6 0 1.583342 -1.135212 -0.098469 22 6 0 1.535937 1.151759 -0.059901 23 8 0 1.845403 0.005879 0.688946 24 8 0 1.817072 -2.254361 0.281197 25 8 0 1.778122 2.263512 0.363800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0872904 0.7850782 0.6334567 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 826.5705404476 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 9.95D-04 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001250 0.007339 -0.004244 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.801498945 A.U. after 16 cycles NFock= 16 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000422578 -0.004519298 0.004549969 2 6 -0.000383156 -0.003827132 -0.007242311 3 6 -0.007889499 0.004661822 -0.000502073 4 6 0.002087784 0.001360873 -0.003316903 5 1 -0.000252409 -0.000358582 0.000146549 6 1 0.000230392 0.000864750 0.000613609 7 1 -0.000683550 0.001122891 0.000072336 8 1 0.000877434 -0.001227445 0.000938991 9 6 0.002173265 -0.029906320 0.006611134 10 1 0.001060611 0.000725656 -0.003366226 11 6 -0.011158148 0.027815149 0.008529289 12 1 -0.000997643 -0.000646626 0.001117438 13 1 0.003141147 -0.000827339 -0.003077933 14 1 -0.000023350 0.001519824 -0.002971474 15 6 -0.001566327 0.004006315 0.000517267 16 1 0.000234792 -0.000055349 -0.000158544 17 1 0.000424702 0.000160623 0.000112808 18 6 0.002734976 -0.003048999 0.000083061 19 1 0.000267483 -0.000626429 0.001765052 20 1 -0.001554002 0.000872147 0.000201178 21 6 -0.001555437 0.007691810 -0.003220472 22 6 0.009185091 0.011122859 -0.002836574 23 8 0.001997165 -0.005070766 -0.001218688 24 8 0.004234407 -0.000723906 0.003907747 25 8 -0.003008307 -0.011086528 -0.001255232 ------------------------------------------------------------------- Cartesian Forces: Max 0.029906320 RMS 0.006006688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023750901 RMS 0.002543151 Search for a saddle point. Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02622 -0.00136 -0.00004 0.00440 0.00642 Eigenvalues --- 0.00985 0.01182 0.01447 0.01657 0.02290 Eigenvalues --- 0.02584 0.02983 0.03007 0.03138 0.03488 Eigenvalues --- 0.03912 0.04118 0.04237 0.04426 0.04577 Eigenvalues --- 0.04702 0.04838 0.05433 0.05697 0.05837 Eigenvalues --- 0.06077 0.06329 0.06490 0.06562 0.06949 Eigenvalues --- 0.07311 0.07636 0.08224 0.09328 0.09570 Eigenvalues --- 0.10240 0.10657 0.11078 0.12762 0.13884 Eigenvalues --- 0.15312 0.17193 0.18023 0.20566 0.23393 Eigenvalues --- 0.23907 0.24608 0.25467 0.27453 0.27799 Eigenvalues --- 0.28036 0.28244 0.28268 0.28350 0.28717 Eigenvalues --- 0.29080 0.29196 0.29332 0.29495 0.29620 Eigenvalues --- 0.29874 0.30001 0.32053 0.33520 0.38740 Eigenvalues --- 0.43415 0.49326 0.63254 4.62607 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D67 A33 1 -0.61137 -0.26099 -0.20190 -0.17499 0.17350 R27 D2 D27 A32 D5 1 -0.17225 0.14984 0.14012 -0.13135 0.12817 RFO step: Lambda0=2.201011591D-03 Lambda=-9.35428505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.04497881 RMS(Int)= 0.00198071 Iteration 2 RMS(Cart)= 0.00169532 RMS(Int)= 0.00093981 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00093981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76793 0.00000 0.00000 -0.01606 -0.01643 2.75150 R2 3.14981 0.00572 0.00000 0.04980 0.04957 3.19937 R3 2.06503 0.00016 0.00000 0.00051 0.00051 2.06555 R4 2.07381 0.00010 0.00000 -0.00357 -0.00357 2.07024 R5 5.55638 -0.00357 0.00000 0.01034 0.01050 5.56688 R6 2.04453 0.00076 0.00000 0.00275 0.00275 2.04728 R7 2.75531 0.00266 0.00000 -0.00200 -0.00258 2.75273 R8 2.76979 0.00066 0.00000 -0.01762 -0.01738 2.75241 R9 5.28334 -0.00351 0.00000 0.19414 0.19409 5.47743 R10 2.03906 0.00103 0.00000 0.00137 0.00137 2.04043 R11 2.75360 0.00064 0.00000 -0.01351 -0.01298 2.74062 R12 2.06648 0.00033 0.00000 0.00019 0.00019 2.06668 R13 2.07409 -0.00019 0.00000 -0.00314 -0.00314 2.07095 R14 2.04296 0.00050 0.00000 0.00042 0.00042 2.04338 R15 2.52845 0.02375 0.00000 0.00760 0.00806 2.53651 R16 2.76847 0.00259 0.00000 0.02459 0.02481 2.79327 R17 2.04463 -0.00011 0.00000 -0.00321 -0.00321 2.04142 R18 2.78122 0.00076 0.00000 0.01476 0.01471 2.79592 R19 2.06321 0.00009 0.00000 -0.00028 -0.00028 2.06293 R20 2.07808 -0.00019 0.00000 -0.00431 -0.00431 2.07377 R21 3.11815 0.00505 0.00000 0.05036 0.05040 3.16854 R22 2.06623 -0.00016 0.00000 -0.00012 -0.00012 2.06610 R23 2.07365 0.00000 0.00000 -0.00331 -0.00331 2.07034 R24 2.66631 -0.00207 0.00000 -0.04310 -0.04323 2.62308 R25 2.27653 0.00373 0.00000 0.00480 0.00480 2.28133 R26 2.65208 0.00256 0.00000 -0.00925 -0.00953 2.64255 R27 2.29442 -0.01131 0.00000 -0.01256 -0.01256 2.28185 A1 1.98058 0.00028 0.00000 -0.00047 -0.00054 1.98004 A2 1.95434 -0.00036 0.00000 0.00886 0.00907 1.96341 A3 1.93582 0.00024 0.00000 0.01312 0.01278 1.94860 A4 1.91489 0.00003 0.00000 -0.01045 -0.01061 1.90428 A5 1.79832 -0.00039 0.00000 -0.02347 -0.02322 1.77509 A6 1.87085 0.00021 0.00000 0.01067 0.01035 1.88120 A7 1.67315 0.00121 0.00000 0.04825 0.04835 1.72150 A8 2.10093 0.00120 0.00000 0.00301 0.00407 2.10500 A9 2.09820 -0.00227 0.00000 -0.01118 -0.01181 2.08640 A10 1.10799 -0.00135 0.00000 -0.08431 -0.08396 1.02402 A11 1.78459 0.00085 0.00000 -0.01284 -0.01264 1.77195 A12 2.07228 0.00107 0.00000 -0.00008 -0.00197 2.07031 A13 1.63659 0.00025 0.00000 -0.00612 -0.00601 1.63059 A14 2.12356 0.00171 0.00000 0.00084 -0.00647 2.11709 A15 2.02224 -0.00185 0.00000 0.01320 0.01125 2.03349 A16 1.20468 -0.00116 0.00000 -0.13189 -0.13184 1.07285 A17 2.00074 0.00061 0.00000 -0.03284 -0.03224 1.96851 A18 2.12993 0.00029 0.00000 0.00902 0.00052 2.13045 A19 1.96368 0.00145 0.00000 0.00152 0.00225 1.96593 A20 1.92404 0.00011 0.00000 0.00146 0.00113 1.92517 A21 1.79176 -0.00113 0.00000 -0.03087 -0.03098 1.76078 A22 1.96426 -0.00027 0.00000 0.00557 0.00505 1.96931 A23 1.93720 -0.00070 0.00000 0.01317 0.01318 1.95038 A24 1.87339 0.00043 0.00000 0.00652 0.00646 1.87985 A25 1.54616 -0.00043 0.00000 0.00123 0.00123 1.54739 A26 1.82066 -0.00171 0.00000 0.00958 0.00939 1.83004 A27 1.34321 0.00444 0.00000 0.04788 0.04831 1.39152 A28 2.25875 0.00098 0.00000 0.00259 0.00212 2.26086 A29 2.11967 0.00286 0.00000 0.01157 0.01077 2.13044 A30 1.90461 -0.00388 0.00000 -0.01518 -0.01560 1.88901 A31 1.84267 -0.00043 0.00000 -0.01040 -0.01082 1.83185 A32 1.60269 -0.00211 0.00000 -0.02312 -0.02292 1.57977 A33 1.34996 0.00518 0.00000 0.02366 0.02365 1.37361 A34 2.25777 0.00067 0.00000 -0.00020 -0.00080 2.25697 A35 1.89562 -0.00285 0.00000 -0.01086 -0.01050 1.88511 A36 2.12271 0.00197 0.00000 0.01341 0.01348 2.13619 A37 1.97928 -0.00005 0.00000 0.00737 0.00695 1.98623 A38 1.90129 -0.00012 0.00000 0.01811 0.01808 1.91937 A39 1.97540 0.00068 0.00000 -0.00343 -0.00282 1.97257 A40 1.89794 0.00005 0.00000 0.00586 0.00563 1.90357 A41 1.90965 -0.00032 0.00000 -0.01355 -0.01405 1.89560 A42 1.78942 -0.00028 0.00000 -0.01571 -0.01552 1.77390 A43 1.95853 0.00104 0.00000 0.00728 0.00720 1.96573 A44 1.93150 0.00021 0.00000 0.01134 0.01147 1.94297 A45 1.96469 -0.00021 0.00000 0.01302 0.01284 1.97753 A46 1.95585 -0.00040 0.00000 -0.00502 -0.00542 1.95043 A47 1.78826 -0.00085 0.00000 -0.03485 -0.03450 1.75376 A48 1.85867 0.00007 0.00000 0.00527 0.00489 1.86356 A49 1.86061 0.00169 0.00000 0.01839 0.01864 1.87925 A50 2.28204 0.00406 0.00000 0.01384 0.01347 2.29551 A51 2.14052 -0.00575 0.00000 -0.03203 -0.03239 2.10813 A52 1.86432 0.00066 0.00000 0.01111 0.01096 1.87528 A53 2.30228 -0.00187 0.00000 -0.02309 -0.02330 2.27898 A54 2.11465 0.00126 0.00000 0.01401 0.01384 2.12849 A55 1.89821 0.00437 0.00000 -0.00350 -0.00354 1.89467 D1 -1.09759 -0.00057 0.00000 0.00695 0.00721 -1.09038 D2 -2.19037 0.00051 0.00000 0.07725 0.07744 -2.11293 D3 0.78487 0.00056 0.00000 0.01943 0.01954 0.80440 D4 1.08201 -0.00060 0.00000 -0.00034 -0.00019 1.08182 D5 -0.01076 0.00047 0.00000 0.06996 0.07003 0.05927 D6 2.96447 0.00052 0.00000 0.01214 0.01213 2.97660 D7 -3.11206 -0.00041 0.00000 0.02810 0.02838 -3.08369 D8 2.07835 0.00067 0.00000 0.09839 0.09860 2.17695 D9 -1.22960 0.00072 0.00000 0.04058 0.04070 -1.18890 D10 -0.17102 -0.00110 0.00000 -0.03216 -0.03160 -0.20262 D11 2.03719 -0.00026 0.00000 -0.02246 -0.02224 2.01494 D12 -2.25456 -0.00030 0.00000 -0.02997 -0.02984 -2.28440 D13 -2.37170 -0.00085 0.00000 -0.03523 -0.03478 -2.40648 D14 -0.16349 -0.00001 0.00000 -0.02552 -0.02542 -0.18891 D15 1.82795 -0.00005 0.00000 -0.03304 -0.03302 1.79493 D16 1.92343 -0.00091 0.00000 -0.03147 -0.03110 1.89233 D17 -2.15154 -0.00007 0.00000 -0.02177 -0.02175 -2.17329 D18 -0.16010 -0.00011 0.00000 -0.02929 -0.02934 -0.18944 D19 -1.15354 -0.00098 0.00000 -0.04930 -0.04907 -1.20261 D20 1.12381 -0.00041 0.00000 -0.04443 -0.04466 1.07915 D21 2.98674 -0.00330 0.00000 -0.05245 -0.05207 2.93467 D22 0.96039 -0.00002 0.00000 -0.05574 -0.05649 0.90390 D23 -3.04544 0.00056 0.00000 -0.05086 -0.05208 -3.09752 D24 -1.18251 -0.00233 0.00000 -0.05888 -0.05949 -1.24200 D25 2.98838 0.00080 0.00000 -0.04977 -0.04897 2.93942 D26 -1.01746 0.00138 0.00000 -0.04489 -0.04455 -1.06200 D27 0.84547 -0.00152 0.00000 -0.05291 -0.05196 0.79352 D28 -0.50446 -0.00074 0.00000 -0.01459 -0.01510 -0.51956 D29 -2.70346 -0.00117 0.00000 -0.02233 -0.02256 -2.72603 D30 1.50212 -0.00127 0.00000 -0.04540 -0.04571 1.45642 D31 1.31638 0.00045 0.00000 0.03147 0.03084 1.34722 D32 -0.88263 0.00001 0.00000 0.02373 0.02338 -0.85925 D33 -2.96022 -0.00008 0.00000 0.00066 0.00023 -2.95999 D34 2.47348 -0.00067 0.00000 -0.07114 -0.07126 2.40222 D35 0.27448 -0.00111 0.00000 -0.07889 -0.07872 0.19576 D36 -1.80312 -0.00120 0.00000 -0.10195 -0.10186 -1.90498 D37 1.39358 0.00075 0.00000 -0.01327 -0.01370 1.37988 D38 -0.79287 -0.00034 0.00000 -0.02092 -0.02114 -0.81400 D39 -2.89291 -0.00021 0.00000 -0.04241 -0.04258 -2.93549 D40 2.57361 -0.00078 0.00000 -0.17417 -0.17399 2.39962 D41 0.38717 -0.00187 0.00000 -0.18182 -0.18143 0.20574 D42 -1.71288 -0.00175 0.00000 -0.20331 -0.20288 -1.91575 D43 -0.69641 0.00054 0.00000 0.02401 0.02361 -0.67280 D44 -2.88286 -0.00055 0.00000 0.01636 0.01617 -2.86668 D45 1.30029 -0.00042 0.00000 -0.00512 -0.00528 1.29501 D46 -1.11639 0.00160 0.00000 -0.02613 -0.02530 -1.14169 D47 1.18540 0.00134 0.00000 -0.03871 -0.03783 1.14756 D48 -2.96783 0.00335 0.00000 -0.02167 -0.02113 -2.98896 D49 3.02762 -0.00034 0.00000 -0.05155 -0.05112 2.97650 D50 -0.95378 -0.00060 0.00000 -0.06412 -0.06366 -1.01744 D51 1.17619 0.00141 0.00000 -0.04708 -0.04696 1.12923 D52 0.99099 -0.00017 0.00000 -0.02588 -0.02651 0.96448 D53 -2.99041 -0.00043 0.00000 -0.03846 -0.03905 -3.02945 D54 -0.86044 0.00158 0.00000 -0.02141 -0.02234 -0.88279 D55 -3.10214 -0.00067 0.00000 -0.03881 -0.03911 -3.14125 D56 -0.98604 -0.00073 0.00000 -0.01350 -0.01376 -0.99980 D57 0.99230 -0.00076 0.00000 -0.02350 -0.02327 0.96902 D58 1.30271 -0.00022 0.00000 -0.01787 -0.01743 1.28529 D59 -2.86437 -0.00028 0.00000 0.00744 0.00792 -2.85645 D60 -0.88604 -0.00031 0.00000 -0.00256 -0.00159 -0.88763 D61 -0.08949 0.00077 0.00000 0.15951 0.15957 0.07009 D62 2.02661 0.00072 0.00000 0.18482 0.18492 2.21154 D63 -2.27824 0.00068 0.00000 0.17482 0.17541 -2.10283 D64 -0.02429 -0.00025 0.00000 0.03112 0.03123 0.00694 D65 -1.87002 0.00275 0.00000 0.07314 0.07329 -1.79674 D66 1.39991 0.00456 0.00000 0.05105 0.05111 1.45102 D67 1.72428 -0.00194 0.00000 0.04228 0.04210 1.76638 D68 -0.12146 0.00106 0.00000 0.08430 0.08416 -0.03730 D69 -3.13471 0.00287 0.00000 0.06221 0.06198 -3.07272 D70 -1.43646 -0.00372 0.00000 -0.02038 -0.02032 -1.45678 D71 3.00099 -0.00072 0.00000 0.02164 0.02174 3.02273 D72 -0.01226 0.00109 0.00000 -0.00044 -0.00044 -0.01270 D73 -1.72092 -0.00092 0.00000 -0.02637 -0.02567 -1.74659 D74 1.42772 -0.00043 0.00000 -0.05987 -0.05947 1.36825 D75 -3.11959 -0.00235 0.00000 -0.05557 -0.05572 3.10787 D76 0.02905 -0.00187 0.00000 -0.08907 -0.08952 -0.06047 D77 0.03933 -0.00073 0.00000 0.00125 0.00115 0.04049 D78 -3.09521 -0.00024 0.00000 -0.03225 -0.03264 -3.12785 D79 1.76786 0.00051 0.00000 -0.00212 -0.00266 1.76520 D80 -1.44199 0.00152 0.00000 0.03435 0.03368 -1.40831 D81 -0.01944 -0.00100 0.00000 0.00029 0.00041 -0.01902 D82 3.05390 0.00001 0.00000 0.03677 0.03675 3.09065 D83 -3.04455 0.00072 0.00000 -0.01875 -0.01881 -3.06337 D84 0.02879 0.00173 0.00000 0.01772 0.01752 0.04631 D85 -0.37958 -0.00007 0.00000 0.01562 0.01529 -0.36429 D86 1.80612 0.00071 0.00000 0.03252 0.03205 1.83817 D87 -2.49116 0.00017 0.00000 0.01768 0.01738 -2.47378 D88 -2.60529 -0.00028 0.00000 0.01942 0.01946 -2.58582 D89 -0.41958 0.00051 0.00000 0.03632 0.03622 -0.38337 D90 1.56632 -0.00003 0.00000 0.02148 0.02155 1.58787 D91 1.66557 -0.00006 0.00000 0.02612 0.02616 1.69172 D92 -2.43191 0.00073 0.00000 0.04302 0.04291 -2.38900 D93 -0.44601 0.00019 0.00000 0.02818 0.02824 -0.41776 D94 -0.05123 -0.00015 0.00000 -0.00112 -0.00096 -0.05219 D95 3.08402 -0.00054 0.00000 0.02922 0.02869 3.11271 D96 0.04420 0.00071 0.00000 0.00063 0.00044 0.04464 D97 -3.03805 -0.00002 0.00000 -0.02934 -0.03034 -3.06838 Item Value Threshold Converged? Maximum Force 0.023751 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.152056 0.001800 NO RMS Displacement 0.045020 0.001200 NO Predicted change in Energy=-5.035710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280751 -1.221906 0.190835 2 6 0 0.149866 -1.376406 0.413309 3 6 0 -0.713701 1.334847 0.357219 4 6 0 -1.762535 0.389773 -0.000848 5 1 0 -1.636808 -1.805624 -0.661945 6 1 0 -1.861321 -1.524463 1.069228 7 1 0 -2.153429 0.551632 -1.009337 8 1 0 -2.607249 0.437501 0.695699 9 6 0 1.116182 -0.279407 -2.144219 10 1 0 0.704656 -1.146391 -2.642432 11 6 0 0.691628 0.993902 -2.154810 12 1 0 -0.137160 1.434617 -2.689474 13 1 0 -0.515988 2.208420 -0.245801 14 1 0 0.752219 -1.970999 -0.262954 15 6 0 0.100772 0.992831 1.507413 16 1 0 0.871935 1.730819 1.736306 17 1 0 -0.536402 0.854603 2.390117 18 6 0 0.824696 -0.513629 1.373589 19 1 0 1.892412 -0.431904 1.152943 20 1 0 0.741589 -0.867253 2.407190 21 6 0 2.384071 -0.337862 -1.386640 22 6 0 1.661826 1.805968 -1.387805 23 8 0 2.651455 0.939355 -0.913385 24 8 0 3.122494 -1.258347 -1.132018 25 8 0 1.701318 2.995093 -1.181672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456031 0.000000 3 C 2.624160 2.846012 0.000000 4 C 1.693036 2.635943 1.456513 0.000000 5 H 1.093041 2.128990 3.428320 2.296220 0.000000 6 H 1.095525 2.120618 3.162220 2.195249 1.768168 7 H 2.312448 3.323615 2.133944 1.093639 2.438080 8 H 2.183602 3.312353 2.122574 1.095900 2.795812 9 C 3.476502 2.945866 3.494493 3.650871 3.479286 10 H 3.460484 3.114202 4.143210 3.927442 3.136777 11 C 3.781817 3.536539 2.898532 3.320760 3.935430 12 H 4.081801 4.196606 3.102369 3.310930 4.105969 13 H 3.541561 3.705235 1.079748 2.218414 4.188313 14 H 2.213601 1.083375 3.669080 3.459181 2.427754 15 C 2.923533 2.610127 1.450272 2.471932 3.944192 16 H 3.967508 3.453484 2.138438 3.428781 4.954980 17 H 3.114929 3.058780 2.096363 2.726936 4.195567 18 C 2.516638 1.456681 2.610849 3.065775 3.445526 19 H 3.408624 2.115564 3.247524 3.919825 4.199562 20 H 3.021235 2.141246 3.342079 3.694509 3.994609 21 C 4.086671 3.051240 3.928765 4.432180 4.341310 22 C 4.507647 3.956961 2.984995 3.956704 4.944841 23 O 4.620887 3.657980 3.618719 4.540713 5.097777 24 O 4.597808 3.352387 4.864040 5.278197 4.813672 25 O 5.344118 4.905199 3.310125 4.492251 5.870272 6 7 8 9 10 6 H 0.000000 7 H 2.952275 0.000000 8 H 2.131955 1.768085 0.000000 9 C 4.554330 3.559345 4.737408 0.000000 10 H 4.528090 3.703908 4.961910 1.081310 0.000000 11 C 4.822254 3.098720 4.395177 1.342265 2.195177 12 H 5.084951 2.769091 4.307549 2.192270 2.715230 13 H 4.180148 2.451357 2.897577 3.529483 4.299834 14 H 2.967270 3.919635 4.243337 2.555995 2.518761 15 C 3.221581 3.407362 2.881085 3.998008 4.707671 16 H 4.302620 4.252278 3.854900 4.377116 5.242105 17 H 3.026567 3.776619 2.708031 4.957541 5.556145 18 C 2.886019 3.960094 3.625248 3.537626 4.067336 19 H 3.910397 4.691655 4.605636 3.390733 4.040561 20 H 2.999534 4.697554 3.980741 4.604477 5.057467 21 C 5.046054 4.639231 5.463570 1.478136 2.247481 22 C 5.435195 4.033952 4.943551 2.284443 3.347639 23 O 5.510562 4.821457 5.522226 2.314605 3.336160 24 O 5.454788 5.579108 6.248713 2.451156 2.853038 25 O 6.179428 4.567196 5.350659 3.462836 4.503226 11 12 13 14 15 11 C 0.000000 12 H 1.080271 0.000000 13 H 2.564704 2.591104 0.000000 14 H 3.517588 4.275186 4.367629 0.000000 15 C 3.709582 4.226778 2.220768 3.513242 0.000000 16 H 3.964385 4.549015 2.466411 4.208898 1.091654 17 H 4.709971 5.128163 2.963326 4.084526 1.097389 18 C 3.839265 4.607528 3.439390 2.192591 1.676721 19 H 3.796846 4.729401 3.837732 2.381936 2.316353 20 H 4.927296 5.660989 4.252014 2.889297 2.163367 21 C 2.286492 3.345993 4.024352 2.567634 3.919151 22 C 1.479538 2.251354 2.491789 4.044521 3.388269 23 O 2.320567 3.343075 3.476907 3.535579 3.516974 24 O 3.468118 4.505893 5.103176 2.623233 4.600566 25 O 2.443611 2.844038 2.532025 5.138765 3.715102 16 17 18 19 20 16 H 0.000000 17 H 1.782872 0.000000 18 C 2.274058 2.181278 0.000000 19 H 2.461515 3.014106 1.093335 0.000000 20 H 2.686457 2.144374 1.095577 1.757002 0.000000 21 C 4.039652 4.920876 3.175123 2.588446 4.167871 22 C 3.223298 4.473253 3.702244 3.393618 4.732328 23 O 3.288460 4.591594 3.267791 2.593494 4.235285 24 O 4.714596 5.500683 3.480309 2.723446 4.283417 25 O 3.286467 4.727237 4.428200 4.151055 5.358986 21 22 23 24 25 21 C 0.000000 22 C 2.262221 0.000000 23 O 1.388073 1.398377 0.000000 24 O 1.207226 3.404263 2.258224 0.000000 25 O 3.408336 1.207506 2.280526 4.484859 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.388566 -0.837941 -0.796379 2 6 0 -1.397701 -1.444209 0.081489 3 6 0 -1.378008 1.401391 0.125782 4 6 0 -2.266147 0.848206 -0.887443 5 1 0 -2.362176 -1.253691 -1.806920 6 1 0 -3.404917 -0.966348 -0.408156 7 1 0 -1.995868 1.154846 -1.901824 8 1 0 -3.308455 1.140864 -0.717322 9 6 0 1.034067 -0.636053 -1.371616 10 1 0 0.753342 -1.313080 -2.166638 11 6 0 1.019564 0.705910 -1.347121 12 1 0 0.752804 1.401890 -2.129065 13 1 0 -0.673837 2.184443 -0.112602 14 1 0 -0.698962 -2.179098 -0.299827 15 6 0 -1.429672 0.785615 1.437818 16 1 0 -0.747262 1.234222 2.162232 17 1 0 -2.452413 0.830805 1.833068 18 6 0 -1.155504 -0.868043 1.397275 19 1 0 -0.157877 -1.122483 1.765217 20 1 0 -1.868600 -1.207012 2.156803 21 6 0 1.629918 -1.115266 -0.106625 22 6 0 1.590538 1.146025 -0.055100 23 8 0 1.911670 -0.002929 0.674445 24 8 0 1.854066 -2.229299 0.300907 25 8 0 1.810926 2.254832 0.369218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0942967 0.7572046 0.6152647 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 821.6018770891 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.01D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011843 -0.001014 -0.000499 Ang= -1.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.805206695 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0091 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 0.001644969 -0.006867478 0.002785280 2 6 0.001132330 -0.001594714 -0.003048329 3 6 -0.005662022 0.002809705 -0.000298796 4 6 -0.000079140 0.003908916 -0.002257977 5 1 -0.000581151 -0.000317819 0.000401696 6 1 0.000427634 0.000840711 0.000765099 7 1 -0.000527539 0.000662805 0.000161665 8 1 0.000591746 -0.000959670 0.000644738 9 6 0.006295733 -0.018547398 0.004783751 10 1 0.000545112 0.000331754 -0.001081914 11 6 -0.002202010 0.016127058 0.007561706 12 1 -0.000987290 0.000724942 0.000557356 13 1 0.003349489 -0.001419593 -0.002485876 14 1 -0.000557656 0.002597229 -0.002899216 15 6 -0.002764845 0.005553133 0.000633180 16 1 0.000087242 0.000052454 0.000098538 17 1 0.000188785 0.000072635 -0.000054966 18 6 0.002767637 -0.005280925 -0.000285873 19 1 0.000176338 -0.000820598 0.001435295 20 1 -0.001533401 0.000161912 0.000126111 21 6 0.000974398 -0.005669377 -0.000514184 22 6 -0.001828998 0.006640555 -0.005131386 23 8 -0.000262082 0.005326520 -0.001088257 24 8 -0.001868906 -0.001691982 -0.001480004 25 8 0.000673625 -0.002640777 0.000672362 ------------------------------------------------------------------- Cartesian Forces: Max 0.018547398 RMS 0.003891000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016919277 RMS 0.001845782 Search for a saddle point. Step number 32 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02555 -0.00116 0.00025 0.00444 0.00634 Eigenvalues --- 0.00961 0.01177 0.01436 0.01651 0.02292 Eigenvalues --- 0.02558 0.02933 0.02970 0.03081 0.03330 Eigenvalues --- 0.03896 0.04016 0.04236 0.04423 0.04562 Eigenvalues --- 0.04699 0.04801 0.05421 0.05679 0.05826 Eigenvalues --- 0.06047 0.06314 0.06463 0.06569 0.06927 Eigenvalues --- 0.07274 0.07591 0.08193 0.09305 0.09570 Eigenvalues --- 0.10228 0.10657 0.11037 0.12754 0.13888 Eigenvalues --- 0.15209 0.17173 0.18006 0.20856 0.23427 Eigenvalues --- 0.23927 0.24613 0.25473 0.27358 0.27659 Eigenvalues --- 0.28032 0.28242 0.28269 0.28349 0.28707 Eigenvalues --- 0.29037 0.29192 0.29330 0.29495 0.29626 Eigenvalues --- 0.29845 0.29951 0.32078 0.33518 0.38737 Eigenvalues --- 0.43433 0.49363 0.63255 4.62377 Eigenvectors required to have negative eigenvalues: R9 R5 D70 A33 R27 1 -0.60392 -0.26644 -0.20489 0.17658 -0.17570 D67 D2 D27 D5 A32 1 -0.16826 0.15932 0.13711 0.13657 -0.13489 RFO step: Lambda0=1.147335965D-03 Lambda=-7.41239661D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.03891184 RMS(Int)= 0.00175425 Iteration 2 RMS(Cart)= 0.00151100 RMS(Int)= 0.00077216 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00077215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75150 -0.00043 0.00000 -0.02160 -0.02165 2.72985 R2 3.19937 0.00597 0.00000 0.06253 0.06226 3.26164 R3 2.06555 0.00005 0.00000 -0.00043 -0.00043 2.06512 R4 2.07024 0.00015 0.00000 -0.00287 -0.00287 2.06738 R5 5.56688 -0.00182 0.00000 0.05158 0.05159 5.61847 R6 2.04728 0.00007 0.00000 0.00109 0.00109 2.04837 R7 2.75273 0.00061 0.00000 -0.01440 -0.01491 2.73782 R8 2.75241 0.00025 0.00000 -0.01699 -0.01701 2.73540 R9 5.47743 -0.00183 0.00000 0.19735 0.19751 5.67494 R10 2.04043 0.00085 0.00000 0.00297 0.00297 2.04339 R11 2.74062 0.00072 0.00000 -0.01110 -0.01061 2.73001 R12 2.06668 0.00014 0.00000 -0.00040 -0.00040 2.06628 R13 2.07095 -0.00009 0.00000 -0.00330 -0.00330 2.06765 R14 2.04338 0.00002 0.00000 -0.00022 -0.00022 2.04316 R15 2.53651 0.01692 0.00000 0.01596 0.01626 2.55277 R16 2.79327 -0.00315 0.00000 -0.00302 -0.00302 2.79026 R17 2.04142 0.00077 0.00000 0.00404 0.00404 2.04546 R18 2.79592 -0.00211 0.00000 -0.02030 -0.02032 2.77560 R19 2.06293 0.00012 0.00000 0.00048 0.00048 2.06340 R20 2.07377 -0.00016 0.00000 -0.00458 -0.00458 2.06919 R21 3.16854 0.00695 0.00000 0.06191 0.06169 3.23023 R22 2.06610 -0.00018 0.00000 -0.00047 -0.00047 2.06564 R23 2.07034 0.00018 0.00000 -0.00209 -0.00209 2.06825 R24 2.62308 0.00717 0.00000 0.02690 0.02693 2.65001 R25 2.28133 -0.00016 0.00000 -0.01024 -0.01024 2.27109 R26 2.64255 0.00234 0.00000 0.00976 0.00977 2.65232 R27 2.28185 -0.00246 0.00000 0.00260 0.00260 2.28446 A1 1.98004 0.00036 0.00000 -0.00210 -0.00203 1.97800 A2 1.96341 0.00004 0.00000 0.01556 0.01556 1.97897 A3 1.94860 -0.00015 0.00000 0.01002 0.00971 1.95831 A4 1.90428 -0.00047 0.00000 -0.00972 -0.00981 1.89447 A5 1.77509 0.00003 0.00000 -0.02735 -0.02728 1.74781 A6 1.88120 0.00016 0.00000 0.01002 0.00965 1.89085 A7 1.72150 0.00108 0.00000 0.04173 0.04176 1.76325 A8 2.10500 0.00013 0.00000 -0.01588 -0.01457 2.09043 A9 2.08640 -0.00128 0.00000 -0.00105 -0.00167 2.08472 A10 1.02402 -0.00135 0.00000 -0.09686 -0.09642 0.92760 A11 1.77195 0.00074 0.00000 -0.00726 -0.00721 1.76474 A12 2.07031 0.00116 0.00000 0.00361 0.00088 2.07119 A13 1.63059 0.00072 0.00000 -0.00611 -0.00594 1.62465 A14 2.11709 0.00110 0.00000 -0.00173 -0.00861 2.10848 A15 2.03349 -0.00153 0.00000 0.00634 0.00481 2.03830 A16 1.07285 -0.00128 0.00000 -0.11901 -0.11977 0.95308 A17 1.96851 0.00052 0.00000 -0.02271 -0.02235 1.94616 A18 2.13045 0.00038 0.00000 -0.01554 -0.02087 2.10957 A19 1.96593 0.00068 0.00000 -0.00348 -0.00318 1.96275 A20 1.92517 -0.00016 0.00000 0.00003 -0.00031 1.92486 A21 1.76078 -0.00046 0.00000 -0.03265 -0.03241 1.72836 A22 1.96931 0.00008 0.00000 0.01023 0.00998 1.97929 A23 1.95038 -0.00043 0.00000 0.01430 0.01410 1.96449 A24 1.87985 0.00022 0.00000 0.00786 0.00763 1.88748 A25 1.54739 -0.00048 0.00000 -0.00504 -0.00490 1.54249 A26 1.83004 -0.00085 0.00000 -0.00075 -0.00062 1.82942 A27 1.39152 0.00231 0.00000 0.02770 0.02748 1.41900 A28 2.26086 0.00036 0.00000 0.00433 0.00423 2.26509 A29 2.13044 0.00028 0.00000 -0.00185 -0.00191 2.12853 A30 1.88901 -0.00069 0.00000 -0.00409 -0.00415 1.88486 A31 1.83185 -0.00051 0.00000 -0.00619 -0.00641 1.82544 A32 1.57977 -0.00134 0.00000 -0.02697 -0.02736 1.55241 A33 1.37361 0.00328 0.00000 0.02044 0.02072 1.39433 A34 2.25697 0.00008 0.00000 -0.01119 -0.01157 2.24540 A35 1.88511 0.00029 0.00000 0.01348 0.01348 1.89860 A36 2.13619 -0.00048 0.00000 -0.00002 0.00008 2.13627 A37 1.98623 0.00014 0.00000 0.00628 0.00567 1.99190 A38 1.91937 -0.00022 0.00000 0.01811 0.01819 1.93756 A39 1.97257 0.00031 0.00000 -0.00105 -0.00032 1.97225 A40 1.90357 -0.00001 0.00000 0.00800 0.00776 1.91132 A41 1.89560 -0.00027 0.00000 -0.01771 -0.01788 1.87772 A42 1.77390 0.00002 0.00000 -0.01566 -0.01595 1.75796 A43 1.96573 0.00019 0.00000 -0.00384 -0.00407 1.96166 A44 1.94297 0.00037 0.00000 0.01624 0.01653 1.95950 A45 1.97753 -0.00051 0.00000 0.00856 0.00809 1.98562 A46 1.95043 -0.00021 0.00000 -0.00432 -0.00457 1.94586 A47 1.75376 0.00008 0.00000 -0.02710 -0.02669 1.72708 A48 1.86356 0.00001 0.00000 0.00704 0.00672 1.87028 A49 1.87925 -0.00204 0.00000 -0.00623 -0.00627 1.87298 A50 2.29551 -0.00230 0.00000 -0.02051 -0.02049 2.27501 A51 2.10813 0.00436 0.00000 0.02678 0.02680 2.13493 A52 1.87528 -0.00174 0.00000 -0.00447 -0.00457 1.87071 A53 2.27898 0.00229 0.00000 0.00753 0.00753 2.28651 A54 2.12849 -0.00054 0.00000 -0.00262 -0.00263 2.12587 A55 1.89467 0.00422 0.00000 0.00243 0.00240 1.89706 D1 -1.09038 -0.00004 0.00000 0.00644 0.00649 -1.08389 D2 -2.11293 0.00093 0.00000 0.09241 0.09237 -2.02056 D3 0.80440 0.00111 0.00000 0.02442 0.02463 0.82903 D4 1.08182 -0.00035 0.00000 0.00422 0.00419 1.08601 D5 0.05927 0.00062 0.00000 0.09019 0.09007 0.14934 D6 2.97660 0.00080 0.00000 0.02220 0.02233 2.99893 D7 -3.08369 -0.00021 0.00000 0.03565 0.03577 -3.04792 D8 2.17695 0.00075 0.00000 0.12162 0.12165 2.29860 D9 -1.18890 0.00094 0.00000 0.05364 0.05391 -1.13499 D10 -0.20262 -0.00068 0.00000 -0.03577 -0.03545 -0.23807 D11 2.01494 -0.00017 0.00000 -0.02481 -0.02485 1.99009 D12 -2.28440 -0.00021 0.00000 -0.03186 -0.03193 -2.31633 D13 -2.40648 -0.00063 0.00000 -0.04707 -0.04670 -2.45318 D14 -0.18891 -0.00013 0.00000 -0.03610 -0.03611 -0.22502 D15 1.79493 -0.00016 0.00000 -0.04315 -0.04319 1.75175 D16 1.89233 -0.00065 0.00000 -0.04181 -0.04151 1.85082 D17 -2.17329 -0.00015 0.00000 -0.03085 -0.03091 -2.20420 D18 -0.18944 -0.00019 0.00000 -0.03790 -0.03799 -0.22743 D19 -1.20261 -0.00003 0.00000 -0.02497 -0.02468 -1.22729 D20 1.07915 0.00002 0.00000 -0.02223 -0.02195 1.05720 D21 2.93467 -0.00009 0.00000 -0.02022 -0.01997 2.91471 D22 0.90390 -0.00029 0.00000 -0.05167 -0.05269 0.85121 D23 -3.09752 -0.00024 0.00000 -0.04892 -0.04997 3.13570 D24 -1.24200 -0.00035 0.00000 -0.04691 -0.04798 -1.28998 D25 2.93942 0.00074 0.00000 -0.03577 -0.03511 2.90430 D26 -1.06200 0.00079 0.00000 -0.03302 -0.03239 -1.09439 D27 0.79352 0.00068 0.00000 -0.03101 -0.03040 0.76311 D28 -0.51956 -0.00112 0.00000 -0.00558 -0.00598 -0.52554 D29 -2.72603 -0.00128 0.00000 -0.00982 -0.00996 -2.73599 D30 1.45642 -0.00121 0.00000 -0.03681 -0.03709 1.41932 D31 1.34722 0.00018 0.00000 0.03986 0.03935 1.38656 D32 -0.85925 0.00002 0.00000 0.03562 0.03536 -0.82388 D33 -2.95999 0.00009 0.00000 0.00863 0.00823 -2.95176 D34 2.40222 -0.00106 0.00000 -0.07471 -0.07496 2.32726 D35 0.19576 -0.00123 0.00000 -0.07895 -0.07894 0.11682 D36 -1.90498 -0.00116 0.00000 -0.10594 -0.10607 -2.01106 D37 1.37988 0.00033 0.00000 -0.00459 -0.00500 1.37488 D38 -0.81400 -0.00007 0.00000 -0.01014 -0.01015 -0.82415 D39 -2.93549 -0.00009 0.00000 -0.03840 -0.03852 -2.97401 D40 2.39962 -0.00105 0.00000 -0.15209 -0.15257 2.24705 D41 0.20574 -0.00146 0.00000 -0.15763 -0.15771 0.04803 D42 -1.91575 -0.00148 0.00000 -0.18590 -0.18608 -2.10184 D43 -0.67280 -0.00020 0.00000 0.02340 0.02297 -0.64984 D44 -2.86668 -0.00061 0.00000 0.01786 0.01782 -2.84886 D45 1.29501 -0.00063 0.00000 -0.01040 -0.01055 1.28446 D46 -1.14169 0.00151 0.00000 -0.01289 -0.01221 -1.15390 D47 1.14756 0.00098 0.00000 -0.03610 -0.03523 1.11234 D48 -2.98896 0.00041 0.00000 -0.03229 -0.03156 -3.02051 D49 2.97650 0.00029 0.00000 -0.04973 -0.05013 2.92637 D50 -1.01744 -0.00024 0.00000 -0.07294 -0.07315 -1.09058 D51 1.12923 -0.00081 0.00000 -0.06913 -0.06948 1.05975 D52 0.96448 0.00032 0.00000 -0.01617 -0.01666 0.94782 D53 -3.02945 -0.00021 0.00000 -0.03937 -0.03967 -3.06913 D54 -0.88279 -0.00077 0.00000 -0.03556 -0.03600 -0.91879 D55 -3.14125 -0.00004 0.00000 -0.02586 -0.02567 3.11626 D56 -0.99980 -0.00012 0.00000 0.00279 0.00300 -0.99681 D57 0.96902 -0.00005 0.00000 -0.00594 -0.00565 0.96337 D58 1.28529 -0.00039 0.00000 -0.00725 -0.00672 1.27857 D59 -2.85645 -0.00047 0.00000 0.02140 0.02195 -2.83450 D60 -0.88763 -0.00040 0.00000 0.01267 0.01331 -0.87432 D61 0.07009 0.00079 0.00000 0.15048 0.14945 0.21954 D62 2.21154 0.00071 0.00000 0.17913 0.17812 2.38966 D63 -2.10283 0.00078 0.00000 0.17040 0.16948 -1.93335 D64 0.00694 -0.00056 0.00000 0.01466 0.01434 0.02128 D65 -1.79674 0.00172 0.00000 0.06259 0.06232 -1.73442 D66 1.45102 0.00289 0.00000 0.03790 0.03778 1.48880 D67 1.76638 -0.00182 0.00000 0.00896 0.00889 1.77527 D68 -0.03730 0.00045 0.00000 0.05688 0.05687 0.01957 D69 -3.07272 0.00162 0.00000 0.03220 0.03233 -3.04039 D70 -1.45678 -0.00263 0.00000 -0.01402 -0.01412 -1.47090 D71 3.02273 -0.00035 0.00000 0.03390 0.03386 3.05659 D72 -0.01270 0.00082 0.00000 0.00922 0.00932 -0.00338 D73 -1.74659 -0.00089 0.00000 -0.02657 -0.02654 -1.77313 D74 1.36825 0.00020 0.00000 -0.02439 -0.02442 1.34384 D75 3.10787 -0.00174 0.00000 -0.03921 -0.03908 3.06879 D76 -0.06047 -0.00066 0.00000 -0.03704 -0.03696 -0.09743 D77 0.04049 -0.00102 0.00000 -0.01866 -0.01860 0.02189 D78 -3.12785 0.00006 0.00000 -0.01648 -0.01648 3.13885 D79 1.76520 -0.00011 0.00000 0.00029 0.00051 1.76571 D80 -1.40831 0.00010 0.00000 0.01641 0.01660 -1.39170 D81 -0.01902 -0.00048 0.00000 0.00274 0.00275 -0.01627 D82 3.09065 -0.00026 0.00000 0.01886 0.01884 3.10950 D83 -3.06337 0.00056 0.00000 -0.01896 -0.01901 -3.08238 D84 0.04631 0.00078 0.00000 -0.00285 -0.00292 0.04339 D85 -0.36429 -0.00005 0.00000 -0.00693 -0.00734 -0.37163 D86 1.83817 0.00044 0.00000 0.00836 0.00796 1.84612 D87 -2.47378 0.00041 0.00000 0.00092 0.00057 -2.47321 D88 -2.58582 -0.00025 0.00000 -0.00042 -0.00059 -2.58641 D89 -0.38337 0.00023 0.00000 0.01487 0.01471 -0.36866 D90 1.58787 0.00021 0.00000 0.00743 0.00732 1.59520 D91 1.69172 -0.00015 0.00000 0.00471 0.00455 1.69627 D92 -2.38900 0.00033 0.00000 0.02000 0.01984 -2.36916 D93 -0.41776 0.00031 0.00000 0.01256 0.01246 -0.40531 D94 -0.05219 0.00052 0.00000 0.02004 0.02009 -0.03210 D95 3.11271 -0.00032 0.00000 0.01894 0.01899 3.13170 D96 0.04464 -0.00007 0.00000 -0.01455 -0.01457 0.03007 D97 -3.06838 -0.00032 0.00000 -0.02921 -0.02909 -3.09747 Item Value Threshold Converged? Maximum Force 0.016919 0.000450 NO RMS Force 0.001846 0.000300 NO Maximum Displacement 0.132100 0.001800 NO RMS Displacement 0.039016 0.001200 NO Predicted change in Energy=-4.014814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297304 -1.232004 0.217340 2 6 0 0.126564 -1.382532 0.409026 3 6 0 -0.754360 1.347416 0.404004 4 6 0 -1.791516 0.410714 0.026938 5 1 0 -1.685385 -1.811463 -0.624007 6 1 0 -1.865726 -1.501692 1.112338 7 1 0 -2.179595 0.575346 -0.981960 8 1 0 -2.636274 0.417558 0.722284 9 6 0 1.164235 -0.286546 -2.152568 10 1 0 0.770423 -1.161491 -2.650933 11 6 0 0.731487 0.992803 -2.181496 12 1 0 -0.120836 1.406516 -2.704943 13 1 0 -0.459539 2.145445 -0.263437 14 1 0 0.716682 -1.909489 -0.331939 15 6 0 0.064750 0.989679 1.538959 16 1 0 0.848455 1.714089 1.769818 17 1 0 -0.550072 0.819967 2.428985 18 6 0 0.808856 -0.539927 1.370010 19 1 0 1.875946 -0.444362 1.153151 20 1 0 0.719352 -0.888021 2.403783 21 6 0 2.431387 -0.322440 -1.395463 22 6 0 1.687654 1.832154 -1.447629 23 8 0 2.696869 0.985143 -0.963889 24 8 0 3.151053 -1.246543 -1.126286 25 8 0 1.708669 3.024849 -1.251577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444577 0.000000 3 C 2.642544 2.868565 0.000000 4 C 1.725984 2.653442 1.447509 0.000000 5 H 1.092816 2.129389 3.449947 2.317988 0.000000 6 H 1.094009 2.116144 3.139154 2.200204 1.772957 7 H 2.341638 3.329639 2.132670 1.093428 2.463581 8 H 2.183772 3.312359 2.123096 1.094152 2.772224 9 C 3.545354 2.973166 3.589833 3.738032 3.575221 10 H 3.536588 3.134767 4.237006 4.025712 3.249905 11 C 3.849698 3.566364 3.003048 3.403168 4.016335 12 H 4.109210 4.187696 3.173389 3.353501 4.139263 13 H 3.512856 3.639003 1.081317 2.206303 4.158104 14 H 2.194729 1.083953 3.648699 3.435578 2.421743 15 C 2.921941 2.628298 1.444659 2.463154 3.948138 16 H 3.961557 3.458604 2.137502 3.421383 4.957849 17 H 3.108104 3.064158 2.102495 2.734685 4.187376 18 C 2.498705 1.448791 2.634174 3.077255 3.437172 19 H 3.400829 2.119958 3.269588 3.930622 4.208365 20 H 2.994288 2.138923 3.341875 3.693314 3.975301 21 C 4.163121 3.113227 4.021875 4.515933 4.445238 22 C 4.590333 4.027205 3.102732 4.037259 5.033060 23 O 4.718523 3.754631 3.730061 4.632204 5.209672 24 O 4.646872 3.394586 4.931801 5.339046 4.895156 25 O 5.414276 4.968467 3.408994 4.551879 5.941663 6 7 8 9 10 6 H 0.000000 7 H 2.966257 0.000000 8 H 2.104615 1.771412 0.000000 9 C 4.617018 3.646146 4.817095 0.000000 10 H 4.607301 3.808501 5.047531 1.081195 0.000000 11 C 4.880303 3.176091 4.483821 1.350867 2.205192 12 H 5.106265 2.810339 4.364785 2.196129 2.718808 13 H 4.143878 2.437228 2.948798 3.481385 4.260137 14 H 2.986815 3.871092 4.215311 2.479705 2.437237 15 C 3.180514 3.400557 2.879202 4.057708 4.762426 16 H 4.259144 4.247129 3.862856 4.414450 5.274285 17 H 2.975669 3.788104 2.725252 5.015361 5.610298 18 C 2.853905 3.963135 3.633902 3.549515 4.068883 19 H 3.888409 4.695308 4.613966 3.385147 4.025856 20 H 2.954159 4.691332 3.973940 4.617362 5.062366 21 C 5.113206 4.715735 5.541988 1.476540 2.244775 22 C 5.504041 4.092924 5.040432 2.293425 3.354275 23 O 5.595743 4.893686 5.622077 2.319293 3.341459 24 O 5.499510 5.635239 6.299174 2.433576 2.828282 25 O 6.233295 4.603407 5.438071 3.474699 4.512643 11 12 13 14 15 11 C 0.000000 12 H 1.082409 0.000000 13 H 2.534970 2.573264 0.000000 14 H 3.441566 4.162748 4.222639 0.000000 15 C 3.779726 4.268360 2.204383 3.511474 0.000000 16 H 4.018310 4.588857 2.455818 4.191069 1.091907 17 H 4.788402 5.185123 3.002370 4.083784 1.094967 18 C 3.868907 4.610663 3.389424 2.186511 1.709366 19 H 3.807243 4.722053 3.764082 2.386626 2.342169 20 H 4.956050 5.663029 4.207822 2.920202 2.168452 21 C 2.288530 3.349308 3.966029 2.567103 3.991673 22 C 1.468783 2.243355 2.472023 4.023362 3.501898 23 O 2.312002 3.338905 3.435091 3.563621 3.632124 24 O 3.461565 4.498459 5.028564 2.645117 4.650751 25 O 2.439025 2.842246 2.539862 5.116391 3.825111 16 17 18 19 20 16 H 0.000000 17 H 1.786010 0.000000 18 C 2.289541 2.194862 0.000000 19 H 2.468790 3.018583 1.093088 0.000000 20 H 2.681335 2.128214 1.094471 1.760290 0.000000 21 C 4.083151 4.982026 3.213681 2.611286 4.205379 22 C 3.327185 4.589126 3.786574 3.461508 4.813558 23 O 3.379519 4.699096 3.367123 2.683144 4.331343 24 O 4.738640 5.532516 3.495238 2.732257 4.301522 25 O 3.403951 4.848706 4.515530 4.224467 5.445269 21 22 23 24 25 21 C 0.000000 22 C 2.279942 0.000000 23 O 1.402323 1.403549 0.000000 24 O 1.201808 3.423912 2.283216 0.000000 25 O 3.427443 1.208883 2.284667 4.510094 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425788 -0.829193 -0.813480 2 6 0 -1.432716 -1.442548 0.037640 3 6 0 -1.438659 1.423713 0.152456 4 6 0 -2.298333 0.890676 -0.882973 5 1 0 -2.422979 -1.219452 -1.834232 6 1 0 -3.437048 -0.931232 -0.408761 7 1 0 -2.014736 1.209435 -1.889725 8 1 0 -3.350649 1.147219 -0.728103 9 6 0 1.073909 -0.652241 -1.352310 10 1 0 0.809559 -1.332252 -2.150237 11 6 0 1.069756 0.698450 -1.330834 12 1 0 0.780961 1.386180 -2.115203 13 1 0 -0.635718 2.105770 -0.091123 14 1 0 -0.690907 -2.105754 -0.392278 15 6 0 -1.496332 0.777429 1.443203 16 1 0 -0.812967 1.197867 2.183814 17 1 0 -2.516474 0.785140 1.840953 18 6 0 -1.199240 -0.903970 1.362185 19 1 0 -0.204984 -1.153669 1.741591 20 1 0 -1.924150 -1.241256 2.109588 21 6 0 1.662075 -1.126796 -0.083835 22 6 0 1.645054 1.152937 -0.058122 23 8 0 1.970550 0.006181 0.682791 24 8 0 1.854198 -2.244175 0.314779 25 8 0 1.857969 2.265652 0.363698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0895826 0.7324769 0.5948499 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 815.4152285198 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.05D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003065 0.003745 0.001876 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.808381843 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 0.000384985 -0.008487821 0.003356072 2 6 0.001557455 -0.001609980 -0.003811691 3 6 -0.001686449 -0.000314061 -0.000360339 4 6 -0.002469782 0.005897114 -0.001322574 5 1 -0.000504503 -0.000036060 0.000289177 6 1 0.000392508 0.000767474 0.000735487 7 1 -0.000337911 0.000255324 0.000043707 8 1 0.000322544 -0.000714514 0.000389397 9 6 0.002437723 -0.002163036 0.001802500 10 1 -0.000725912 0.000476067 -0.000164862 11 6 -0.005944962 0.001888889 -0.000728936 12 1 0.000419071 0.000401466 0.000667941 13 1 0.002507348 -0.001674208 -0.002192928 14 1 -0.000067271 0.002848699 -0.002372049 15 6 -0.002531174 0.006876427 0.001582339 16 1 -0.000138003 -0.000209770 0.000388269 17 1 -0.000120467 0.000052889 0.000028600 18 6 0.002634597 -0.004789580 0.001415272 19 1 0.000003519 -0.000821375 0.001027145 20 1 -0.001620120 0.000566728 0.000312574 21 6 -0.003791364 0.005190680 -0.002256374 22 6 0.004471725 0.006207229 0.001270343 23 8 0.000615703 -0.001763842 -0.001048717 24 8 0.003922060 -0.002091294 0.001979605 25 8 0.000268682 -0.006753447 -0.001029958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008487821 RMS 0.002603668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006822238 RMS 0.001198847 Search for a saddle point. Step number 33 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02502 -0.00122 0.00081 0.00457 0.00627 Eigenvalues --- 0.00944 0.01181 0.01413 0.01654 0.02286 Eigenvalues --- 0.02513 0.02834 0.02913 0.03043 0.03202 Eigenvalues --- 0.03877 0.03944 0.04226 0.04420 0.04544 Eigenvalues --- 0.04695 0.04789 0.05407 0.05646 0.05804 Eigenvalues --- 0.06030 0.06288 0.06427 0.06569 0.06894 Eigenvalues --- 0.07239 0.07549 0.08136 0.09300 0.09581 Eigenvalues --- 0.10205 0.10635 0.10978 0.12751 0.13851 Eigenvalues --- 0.15036 0.17044 0.17976 0.21112 0.23420 Eigenvalues --- 0.23893 0.24609 0.25474 0.27225 0.27479 Eigenvalues --- 0.28029 0.28236 0.28261 0.28346 0.28697 Eigenvalues --- 0.29001 0.29190 0.29328 0.29493 0.29618 Eigenvalues --- 0.29812 0.29893 0.32092 0.33497 0.38779 Eigenvalues --- 0.43401 0.49395 0.63278 4.62134 Eigenvectors required to have negative eigenvalues: R9 R5 D70 A33 R27 1 0.58711 0.26534 0.20710 -0.17724 0.17430 D2 D67 D5 D8 D36 1 -0.17294 0.16913 -0.15034 -0.14606 0.14496 RFO step: Lambda0=7.604733583D-04 Lambda=-6.23849529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.497 Iteration 1 RMS(Cart)= 0.04254274 RMS(Int)= 0.00156693 Iteration 2 RMS(Cart)= 0.00136853 RMS(Int)= 0.00063876 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00063874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72985 0.00074 0.00000 -0.01739 -0.01766 2.71220 R2 3.26164 0.00607 0.00000 0.07186 0.07151 3.33315 R3 2.06512 -0.00002 0.00000 -0.00101 -0.00101 2.06411 R4 2.06738 0.00020 0.00000 -0.00213 -0.00213 2.06525 R5 5.61847 0.00035 0.00000 0.07992 0.08006 5.69853 R6 2.04837 0.00020 0.00000 0.00362 0.00362 2.05200 R7 2.73782 0.00142 0.00000 -0.00569 -0.00596 2.73186 R8 2.73540 0.00068 0.00000 -0.01417 -0.01406 2.72133 R9 5.67494 0.00016 0.00000 0.19222 0.19213 5.86707 R10 2.04339 0.00080 0.00000 0.00562 0.00562 2.04902 R11 2.73001 0.00058 0.00000 -0.01331 -0.01285 2.71716 R12 2.06628 0.00012 0.00000 -0.00005 -0.00005 2.06623 R13 2.06765 -0.00001 0.00000 -0.00360 -0.00360 2.06405 R14 2.04316 -0.00005 0.00000 0.00022 0.00022 2.04339 R15 2.55277 0.00254 0.00000 0.01114 0.01131 2.56408 R16 2.79026 0.00053 0.00000 0.00260 0.00258 2.79284 R17 2.04546 -0.00051 0.00000 -0.00391 -0.00391 2.04155 R18 2.77560 0.00290 0.00000 0.01748 0.01755 2.79315 R19 2.06340 -0.00016 0.00000 -0.00093 -0.00093 2.06247 R20 2.06919 0.00009 0.00000 -0.00303 -0.00303 2.06615 R21 3.23023 0.00535 0.00000 0.06358 0.06377 3.29401 R22 2.06564 -0.00028 0.00000 -0.00002 -0.00002 2.06562 R23 2.06825 0.00025 0.00000 -0.00179 -0.00179 2.06646 R24 2.65001 -0.00239 0.00000 -0.03062 -0.03071 2.61930 R25 2.27109 0.00440 0.00000 0.01291 0.01291 2.28400 R26 2.65232 -0.00091 0.00000 -0.00439 -0.00442 2.64790 R27 2.28446 -0.00682 0.00000 -0.01029 -0.01029 2.27417 A1 1.97800 -0.00079 0.00000 -0.01220 -0.01258 1.96542 A2 1.97897 0.00048 0.00000 0.02126 0.02137 2.00034 A3 1.95831 0.00007 0.00000 0.00976 0.00923 1.96753 A4 1.89447 -0.00052 0.00000 -0.01011 -0.00984 1.88463 A5 1.74781 0.00077 0.00000 -0.02481 -0.02467 1.72314 A6 1.89085 0.00001 0.00000 0.01111 0.01062 1.90147 A7 1.76325 0.00079 0.00000 0.05559 0.05600 1.81925 A8 2.09043 0.00018 0.00000 0.00798 0.00972 2.10015 A9 2.08472 -0.00073 0.00000 -0.00952 -0.01023 2.07449 A10 0.92760 -0.00085 0.00000 -0.06414 -0.06388 0.86372 A11 1.76474 0.00069 0.00000 -0.00991 -0.00999 1.75475 A12 2.07119 0.00065 0.00000 -0.00435 -0.00564 2.06555 A13 1.62465 0.00024 0.00000 -0.00972 -0.00951 1.61514 A14 2.10848 0.00012 0.00000 -0.03147 -0.03733 2.07115 A15 2.03830 -0.00021 0.00000 0.01862 0.01758 2.05588 A16 0.95308 -0.00118 0.00000 -0.12149 -0.12275 0.83033 A17 1.94616 0.00122 0.00000 -0.00636 -0.00639 1.93977 A18 2.10957 0.00012 0.00000 -0.02046 -0.02354 2.08603 A19 1.96275 -0.00008 0.00000 -0.00827 -0.00816 1.95459 A20 1.92486 -0.00047 0.00000 -0.00300 -0.00303 1.92183 A21 1.72836 0.00028 0.00000 -0.02559 -0.02544 1.70292 A22 1.97929 0.00040 0.00000 0.00452 0.00420 1.98349 A23 1.96449 -0.00020 0.00000 0.02033 0.02028 1.98477 A24 1.88748 0.00003 0.00000 0.00909 0.00882 1.89630 A25 1.54249 -0.00108 0.00000 0.01543 0.01577 1.55826 A26 1.82942 0.00023 0.00000 -0.00977 -0.00996 1.81947 A27 1.41900 0.00182 0.00000 0.03318 0.03301 1.45201 A28 2.26509 -0.00008 0.00000 -0.00736 -0.00750 2.25759 A29 2.12853 0.00046 0.00000 0.00255 0.00185 2.13038 A30 1.88486 -0.00045 0.00000 0.00096 0.00099 1.88585 A31 1.82544 0.00012 0.00000 -0.00139 -0.00150 1.82393 A32 1.55241 -0.00117 0.00000 -0.01854 -0.01871 1.53370 A33 1.39433 0.00229 0.00000 0.02063 0.02097 1.41529 A34 2.24540 0.00096 0.00000 0.00643 0.00644 2.25183 A35 1.89860 -0.00169 0.00000 -0.01874 -0.01883 1.87977 A36 2.13627 0.00065 0.00000 0.01270 0.01279 2.14906 A37 1.99190 0.00070 0.00000 0.01280 0.01229 2.00420 A38 1.93756 -0.00019 0.00000 0.01804 0.01783 1.95539 A39 1.97225 -0.00080 0.00000 -0.01892 -0.01851 1.95374 A40 1.91132 -0.00023 0.00000 0.00673 0.00645 1.91777 A41 1.87772 -0.00037 0.00000 -0.01023 -0.01034 1.86738 A42 1.75796 0.00089 0.00000 -0.01160 -0.01150 1.74646 A43 1.96166 0.00023 0.00000 0.00517 0.00490 1.96656 A44 1.95950 0.00018 0.00000 0.00716 0.00732 1.96683 A45 1.98562 -0.00020 0.00000 0.00776 0.00763 1.99325 A46 1.94586 -0.00064 0.00000 -0.00441 -0.00455 1.94131 A47 1.72708 0.00031 0.00000 -0.02947 -0.02918 1.69790 A48 1.87028 0.00011 0.00000 0.01007 0.00981 1.88009 A49 1.87298 0.00121 0.00000 0.01045 0.01041 1.88339 A50 2.27501 0.00176 0.00000 -0.00415 -0.00413 2.27088 A51 2.13493 -0.00295 0.00000 -0.00636 -0.00634 2.12859 A52 1.87071 0.00049 0.00000 0.00828 0.00831 1.87902 A53 2.28651 0.00019 0.00000 -0.00813 -0.00824 2.27827 A54 2.12587 -0.00069 0.00000 0.00014 0.00002 2.12589 A55 1.89706 0.00044 0.00000 -0.00060 -0.00067 1.89639 D1 -1.08389 0.00066 0.00000 0.02416 0.02404 -1.05985 D2 -2.02056 0.00124 0.00000 0.06886 0.06894 -1.95162 D3 0.82903 0.00172 0.00000 0.04537 0.04513 0.87417 D4 1.08601 -0.00030 0.00000 0.01779 0.01763 1.10364 D5 0.14934 0.00028 0.00000 0.06249 0.06253 0.21188 D6 2.99893 0.00076 0.00000 0.03900 0.03872 3.03766 D7 -3.04792 0.00014 0.00000 0.05662 0.05680 -2.99112 D8 2.29860 0.00072 0.00000 0.10132 0.10170 2.40030 D9 -1.13499 0.00121 0.00000 0.07783 0.07789 -1.05710 D10 -0.23807 -0.00053 0.00000 -0.05777 -0.05734 -0.29541 D11 1.99009 -0.00044 0.00000 -0.06065 -0.06052 1.92957 D12 -2.31633 -0.00043 0.00000 -0.06354 -0.06345 -2.37977 D13 -2.45318 -0.00017 0.00000 -0.06872 -0.06841 -2.52159 D14 -0.22502 -0.00007 0.00000 -0.07161 -0.07159 -0.29661 D15 1.75175 -0.00007 0.00000 -0.07450 -0.07452 1.67723 D16 1.85082 -0.00035 0.00000 -0.06661 -0.06629 1.78453 D17 -2.20420 -0.00025 0.00000 -0.06950 -0.06947 -2.27367 D18 -0.22743 -0.00024 0.00000 -0.07239 -0.07240 -0.29983 D19 -1.22729 0.00047 0.00000 -0.03129 -0.03092 -1.25820 D20 1.05720 0.00008 0.00000 -0.03589 -0.03564 1.02157 D21 2.91471 0.00002 0.00000 -0.02644 -0.02638 2.88833 D22 0.85121 0.00027 0.00000 -0.05040 -0.05105 0.80016 D23 3.13570 -0.00012 0.00000 -0.05500 -0.05577 3.07993 D24 -1.28998 -0.00018 0.00000 -0.04555 -0.04651 -1.33649 D25 2.90430 0.00072 0.00000 -0.03758 -0.03692 2.86738 D26 -1.09439 0.00033 0.00000 -0.04218 -0.04164 -1.13603 D27 0.76311 0.00027 0.00000 -0.03273 -0.03238 0.73073 D28 -0.52554 -0.00198 0.00000 -0.01835 -0.01875 -0.54429 D29 -2.73599 -0.00144 0.00000 -0.02244 -0.02266 -2.75865 D30 1.41932 -0.00157 0.00000 -0.04725 -0.04757 1.37176 D31 1.38656 -0.00086 0.00000 0.03890 0.03855 1.42511 D32 -0.82388 -0.00032 0.00000 0.03480 0.03463 -0.78925 D33 -2.95176 -0.00045 0.00000 0.01000 0.00973 -2.94203 D34 2.32726 -0.00158 0.00000 -0.03950 -0.03949 2.28777 D35 0.11682 -0.00104 0.00000 -0.04360 -0.04340 0.07342 D36 -2.01106 -0.00117 0.00000 -0.06840 -0.06830 -2.07936 D37 1.37488 0.00003 0.00000 0.01422 0.01335 1.38823 D38 -0.82415 0.00041 0.00000 0.02150 0.02083 -0.80332 D39 -2.97401 0.00021 0.00000 -0.01023 -0.01108 -2.98509 D40 2.24705 -0.00130 0.00000 -0.13017 -0.12914 2.11791 D41 0.04803 -0.00092 0.00000 -0.12288 -0.12166 -0.07363 D42 -2.10184 -0.00112 0.00000 -0.15462 -0.15357 -2.25541 D43 -0.64984 -0.00145 0.00000 0.02162 0.02113 -0.62871 D44 -2.84886 -0.00107 0.00000 0.02890 0.02861 -2.82025 D45 1.28446 -0.00127 0.00000 -0.00283 -0.00331 1.28116 D46 -1.15390 -0.00026 0.00000 -0.03450 -0.03364 -1.18754 D47 1.11234 0.00039 0.00000 -0.03401 -0.03305 1.07928 D48 -3.02051 0.00100 0.00000 -0.01967 -0.01888 -3.03939 D49 2.92637 -0.00075 0.00000 -0.05662 -0.05757 2.86879 D50 -1.09058 -0.00010 0.00000 -0.05613 -0.05699 -1.14757 D51 1.05975 0.00052 0.00000 -0.04179 -0.04281 1.01694 D52 0.94782 -0.00003 0.00000 -0.02037 -0.02055 0.92728 D53 -3.06913 0.00063 0.00000 -0.01988 -0.01996 -3.08909 D54 -0.91879 0.00124 0.00000 -0.00555 -0.00579 -0.92458 D55 3.11626 0.00060 0.00000 -0.01782 -0.01809 3.09818 D56 -0.99681 0.00069 0.00000 0.01559 0.01553 -0.98127 D57 0.96337 0.00120 0.00000 0.00123 0.00118 0.96455 D58 1.27857 -0.00035 0.00000 -0.01186 -0.01167 1.26690 D59 -2.83450 -0.00026 0.00000 0.02155 0.02195 -2.81255 D60 -0.87432 0.00025 0.00000 0.00718 0.00760 -0.86672 D61 0.21954 0.00045 0.00000 0.13571 0.13549 0.35503 D62 2.38966 0.00054 0.00000 0.16912 0.16911 2.55876 D63 -1.93335 0.00105 0.00000 0.15475 0.15476 -1.77859 D64 0.02128 0.00018 0.00000 0.02932 0.02866 0.04994 D65 -1.73442 0.00125 0.00000 0.05281 0.05254 -1.68188 D66 1.48880 0.00231 0.00000 0.04693 0.04648 1.53528 D67 1.77527 -0.00113 0.00000 0.03856 0.03815 1.81342 D68 0.01957 -0.00005 0.00000 0.06205 0.06202 0.08160 D69 -3.04039 0.00100 0.00000 0.05617 0.05596 -2.98443 D70 -1.47090 -0.00175 0.00000 -0.00371 -0.00410 -1.47500 D71 3.05659 -0.00068 0.00000 0.01978 0.01978 3.07637 D72 -0.00338 0.00038 0.00000 0.01389 0.01372 0.01034 D73 -1.77313 -0.00109 0.00000 -0.01585 -0.01585 -1.78898 D74 1.34384 -0.00050 0.00000 -0.01889 -0.01879 1.32504 D75 3.06879 -0.00086 0.00000 -0.05533 -0.05560 3.01318 D76 -0.09743 -0.00028 0.00000 -0.05837 -0.05855 -0.15598 D77 0.02189 -0.00026 0.00000 -0.01634 -0.01641 0.00547 D78 3.13885 0.00032 0.00000 -0.01938 -0.01936 3.11949 D79 1.76571 0.00068 0.00000 0.00059 0.00027 1.76598 D80 -1.39170 0.00041 0.00000 0.02202 0.02178 -1.36992 D81 -0.01627 -0.00034 0.00000 -0.00636 -0.00632 -0.02260 D82 3.10950 -0.00061 0.00000 0.01507 0.01519 3.12469 D83 -3.08238 0.00061 0.00000 -0.01159 -0.01172 -3.09409 D84 0.04339 0.00034 0.00000 0.00985 0.00980 0.05319 D85 -0.37163 0.00021 0.00000 -0.00608 -0.00625 -0.37788 D86 1.84612 0.00011 0.00000 0.00414 0.00388 1.85000 D87 -2.47321 0.00017 0.00000 -0.00049 -0.00063 -2.47384 D88 -2.58641 0.00015 0.00000 -0.00134 -0.00143 -2.58784 D89 -0.36866 0.00005 0.00000 0.00888 0.00870 -0.35995 D90 1.59520 0.00011 0.00000 0.00426 0.00419 1.59939 D91 1.69627 0.00015 0.00000 -0.00013 -0.00007 1.69620 D92 -2.36916 0.00005 0.00000 0.01009 0.01006 -2.35910 D93 -0.40531 0.00011 0.00000 0.00547 0.00554 -0.39976 D94 -0.03210 0.00002 0.00000 0.01224 0.01225 -0.01985 D95 3.13170 -0.00058 0.00000 0.01497 0.01489 -3.13659 D96 0.03007 0.00018 0.00000 -0.00406 -0.00403 0.02604 D97 -3.09747 0.00041 0.00000 -0.02299 -0.02317 -3.12065 Item Value Threshold Converged? Maximum Force 0.006822 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.159049 0.001800 NO RMS Displacement 0.042713 0.001200 NO Predicted change in Energy=-3.336694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324459 -1.248835 0.256499 2 6 0 0.096734 -1.389297 0.399243 3 6 0 -0.790413 1.351786 0.452999 4 6 0 -1.822861 0.430864 0.053314 5 1 0 -1.759418 -1.830650 -0.559208 6 1 0 -1.865677 -1.471947 1.179371 7 1 0 -2.186493 0.594632 -0.964762 8 1 0 -2.679241 0.409830 0.730939 9 6 0 1.213414 -0.283073 -2.174221 10 1 0 0.850024 -1.159581 -2.692796 11 6 0 0.754653 0.993186 -2.215980 12 1 0 -0.112915 1.387822 -2.724629 13 1 0 -0.415438 2.061280 -0.276183 14 1 0 0.681322 -1.869153 -0.379928 15 6 0 0.028948 0.993002 1.578772 16 1 0 0.822594 1.704545 1.813321 17 1 0 -0.567457 0.793140 2.473085 18 6 0 0.786250 -0.562224 1.363812 19 1 0 1.851689 -0.456597 1.143584 20 1 0 0.692542 -0.906110 2.397620 21 6 0 2.484278 -0.288442 -1.419846 22 6 0 1.728322 1.844424 -1.500404 23 8 0 2.747781 1.012108 -1.019428 24 8 0 3.213226 -1.207552 -1.128835 25 8 0 1.734370 3.032012 -1.305830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435234 0.000000 3 C 2.662151 2.881572 0.000000 4 C 1.763825 2.667864 1.440067 0.000000 5 H 1.092280 2.135116 3.477274 2.343855 0.000000 6 H 1.092881 2.113407 3.107616 2.211454 1.778375 7 H 2.373384 3.318073 2.128935 1.093401 2.495769 8 H 2.193557 3.324592 2.128897 1.092248 2.744140 9 C 3.644434 3.015530 3.686512 3.832830 3.720348 10 H 3.665336 3.190755 4.346726 4.149090 3.436818 11 C 3.932241 3.598399 3.104718 3.479868 4.127893 12 H 4.160159 4.185083 3.249249 3.399507 4.214094 13 H 3.473748 3.553167 1.084294 2.178913 4.127167 14 H 2.193854 1.085869 3.637887 3.427639 2.447618 15 C 2.933590 2.659179 1.437861 2.464187 3.967647 16 H 3.969381 3.478268 2.139324 3.423203 4.979285 17 H 3.107405 3.083019 2.107734 2.750014 4.183282 18 C 2.480457 1.445640 2.641757 3.084005 3.433268 19 H 3.391530 2.122225 3.275341 3.934284 4.222276 20 H 2.961444 2.140553 3.328483 3.689243 3.950912 21 C 4.270711 3.197082 4.113575 4.608584 4.596527 22 C 4.687690 4.089950 3.225291 4.125905 5.153286 23 O 4.829388 3.848041 3.847367 4.730685 5.348637 24 O 4.744623 3.475712 5.008147 5.426237 5.043799 25 O 5.488439 5.013691 3.505876 4.611630 6.034027 6 7 8 9 10 6 H 0.000000 7 H 2.995159 0.000000 8 H 2.098585 1.775487 0.000000 9 C 4.705402 3.713829 4.906407 0.000000 10 H 4.739861 3.909451 5.161465 1.081314 0.000000 11 C 4.946860 3.220984 4.562485 1.356850 2.207001 12 H 5.147006 2.833021 4.414006 2.203178 2.723514 13 H 4.087239 2.400381 2.977648 3.428075 4.220825 14 H 3.012706 3.825785 4.209652 2.453213 2.425141 15 C 3.134501 3.396534 2.897102 4.137183 4.853254 16 H 4.209370 4.243142 3.887246 4.472567 5.339388 17 H 2.913707 3.805190 2.764350 5.091875 5.701640 18 C 2.809685 3.949402 3.654455 3.574642 4.100850 19 H 3.853703 4.675160 4.631446 3.383095 4.026827 20 H 2.889426 4.674043 3.984776 4.643404 5.099155 21 C 5.203722 4.775252 5.636966 1.477906 2.247237 22 C 5.576410 4.144233 5.144275 2.290285 3.349217 23 O 5.682362 4.952205 5.734029 2.316316 3.334348 24 O 5.585067 5.694888 6.387163 2.438593 2.834255 25 O 6.278711 4.629289 5.523064 3.466307 4.502799 11 12 13 14 15 11 C 0.000000 12 H 1.080341 0.000000 13 H 2.504547 2.557334 0.000000 14 H 3.401389 4.091005 4.081905 0.000000 15 C 3.863521 4.323803 2.186219 3.529027 0.000000 16 H 4.092177 4.644188 2.454792 4.195428 1.091412 17 H 4.875995 5.251332 3.031462 4.097187 1.093362 18 C 3.903231 4.618065 3.319097 2.181674 1.743113 19 H 3.819952 4.714300 3.673596 2.384567 2.369200 20 H 4.989638 5.669948 4.145146 2.939787 2.171979 21 C 2.295213 3.355255 3.903525 2.613566 4.081967 22 C 1.478069 2.257735 2.478195 4.017752 3.618580 23 O 2.324791 3.351485 3.414547 3.602897 3.760726 24 O 3.474149 4.510625 4.957769 2.721968 4.723685 25 O 2.438243 2.851107 2.573746 5.097805 3.922621 16 17 18 19 20 16 H 0.000000 17 H 1.788348 0.000000 18 C 2.311195 2.213600 0.000000 19 H 2.485583 3.030129 1.093077 0.000000 20 H 2.678402 2.116776 1.093525 1.765868 0.000000 21 C 4.145667 5.063380 3.272156 2.645679 4.262027 22 C 3.438122 4.707910 3.857874 3.507220 4.881892 23 O 3.494321 4.820415 3.464961 2.763819 4.424904 24 O 4.780347 5.591973 3.538354 2.753472 4.345181 25 O 3.510357 4.958947 4.576511 4.264245 5.505429 21 22 23 24 25 21 C 0.000000 22 C 2.264305 0.000000 23 O 1.386072 1.401209 0.000000 24 O 1.208642 3.414317 2.270572 0.000000 25 O 3.405991 1.203437 2.277947 4.493578 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477684 -0.844013 -0.822316 2 6 0 -1.459937 -1.449282 -0.011306 3 6 0 -1.514097 1.425282 0.182100 4 6 0 -2.344599 0.913921 -0.877414 5 1 0 -2.518666 -1.211449 -1.850123 6 1 0 -3.473170 -0.921129 -0.377963 7 1 0 -2.031715 1.236236 -1.874280 8 1 0 -3.405433 1.142497 -0.753359 9 6 0 1.123916 -0.648824 -1.344118 10 1 0 0.902694 -1.331952 -2.152596 11 6 0 1.099161 0.707754 -1.332928 12 1 0 0.787241 1.388802 -2.111398 13 1 0 -0.636840 2.006570 -0.079081 14 1 0 -0.684042 -2.056511 -0.467784 15 6 0 -1.572089 0.764417 1.457772 16 1 0 -0.892676 1.164394 2.212489 17 1 0 -2.589973 0.728694 1.855361 18 6 0 -1.237421 -0.940998 1.323613 19 1 0 -0.241447 -1.180124 1.705282 20 1 0 -1.967879 -1.284074 2.061535 21 6 0 1.718164 -1.106531 -0.070705 22 6 0 1.691268 1.157563 -0.055521 23 8 0 2.030515 0.015077 0.681378 24 8 0 1.909343 -2.226603 0.341248 25 8 0 1.884119 2.266816 0.369481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0918676 0.7024465 0.5747813 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 809.2439520823 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.09D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003372 0.002796 -0.002759 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -613.810893077 A.U. after 15 cycles NFock= 15 Conv=0.44D-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 0.001237372 -0.009130704 0.002946508 2 6 0.001889320 -0.000539830 -0.000666345 3 6 0.000617201 -0.001064517 -0.004469926 4 6 -0.003833142 0.006666184 -0.000072835 5 1 -0.000332058 0.000220541 -0.000065880 6 1 0.000477386 0.000949835 0.000672747 7 1 -0.000387018 -0.000136759 0.000221325 8 1 -0.000039426 -0.001014567 0.000575816 9 6 -0.001457177 0.007125471 -0.003490677 10 1 -0.001681052 -0.000431508 0.001914375 11 6 0.005883597 -0.007648904 0.001625434 12 1 -0.000056493 0.001297502 -0.000134360 13 1 0.002029152 -0.000962220 -0.000311999 14 1 -0.001260978 0.003647236 -0.002495117 15 6 -0.003718402 0.005171248 0.002080146 16 1 0.000182461 -0.000375265 0.000177212 17 1 -0.000156667 0.000193064 0.000115349 18 6 0.003098652 -0.005362727 0.001508286 19 1 0.000001734 -0.000584160 0.001295963 20 1 -0.001450205 0.000430397 0.000209296 21 6 0.004116845 -0.008789493 0.000304906 22 6 -0.002865387 0.002659818 0.000563495 23 8 0.000406518 0.003050527 -0.000070457 24 8 -0.003915926 0.004793114 -0.001750451 25 8 0.001213692 -0.000164282 -0.000682810 ------------------------------------------------------------------- Cartesian Forces: Max 0.009130704 RMS 0.002898753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006424198 RMS 0.001131726 Search for a saddle point. Step number 34 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02519 -0.00002 0.00023 0.00460 0.00697 Eigenvalues --- 0.00917 0.01177 0.01405 0.01685 0.02286 Eigenvalues --- 0.02449 0.02738 0.02889 0.03034 0.03148 Eigenvalues --- 0.03857 0.03920 0.04227 0.04437 0.04523 Eigenvalues --- 0.04698 0.04776 0.05391 0.05624 0.05791 Eigenvalues --- 0.06003 0.06260 0.06387 0.06570 0.06872 Eigenvalues --- 0.07212 0.07508 0.08101 0.09297 0.09591 Eigenvalues --- 0.10182 0.10616 0.10945 0.12771 0.13822 Eigenvalues --- 0.14926 0.17012 0.17918 0.21218 0.23394 Eigenvalues --- 0.23850 0.24580 0.25477 0.27017 0.27309 Eigenvalues --- 0.28027 0.28225 0.28247 0.28339 0.28688 Eigenvalues --- 0.28974 0.29187 0.29324 0.29489 0.29606 Eigenvalues --- 0.29787 0.29819 0.32075 0.33466 0.38818 Eigenvalues --- 0.43389 0.49421 0.63401 4.61903 Eigenvectors required to have negative eigenvalues: R9 R5 D70 R27 A33 1 0.59495 0.26662 0.20272 0.17575 -0.17561 D2 D67 D5 D27 D8 1 -0.16862 0.16324 -0.14631 -0.14082 -0.13920 RFO step: Lambda0=1.474646099D-04 Lambda=-5.61243293D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.04798815 RMS(Int)= 0.00198035 Iteration 2 RMS(Cart)= 0.00175847 RMS(Int)= 0.00067314 Iteration 3 RMS(Cart)= 0.00000587 RMS(Int)= 0.00067311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71220 -0.00012 0.00000 -0.01250 -0.01216 2.70004 R2 3.33315 0.00506 0.00000 0.08379 0.08391 3.41706 R3 2.06411 0.00007 0.00000 -0.00064 -0.00064 2.06347 R4 2.06525 0.00013 0.00000 -0.00318 -0.00318 2.06206 R5 5.69853 0.00181 0.00000 0.02661 0.02629 5.72481 R6 2.05200 -0.00050 0.00000 -0.00093 -0.00093 2.05106 R7 2.73186 0.00066 0.00000 -0.01715 -0.01752 2.71434 R8 2.72133 0.00055 0.00000 -0.01777 -0.01793 2.70340 R9 5.86707 0.00088 0.00000 0.17700 0.17740 6.04447 R10 2.04902 0.00028 0.00000 0.00530 0.00530 2.05432 R11 2.71716 0.00131 0.00000 0.00190 0.00215 2.71932 R12 2.06623 -0.00009 0.00000 -0.00158 -0.00158 2.06465 R13 2.06405 0.00040 0.00000 -0.00204 -0.00204 2.06201 R14 2.04339 -0.00001 0.00000 -0.00026 -0.00026 2.04313 R15 2.56408 -0.00480 0.00000 0.01072 0.01084 2.57491 R16 2.79284 0.00001 0.00000 0.01130 0.01143 2.80427 R17 2.04155 0.00058 0.00000 0.00573 0.00573 2.04728 R18 2.79315 0.00027 0.00000 -0.01887 -0.01900 2.77415 R19 2.06247 -0.00008 0.00000 -0.00007 -0.00007 2.06240 R20 2.06615 0.00015 0.00000 -0.00441 -0.00441 2.06174 R21 3.29401 0.00481 0.00000 0.06856 0.06813 3.36214 R22 2.06562 -0.00032 0.00000 -0.00050 -0.00050 2.06512 R23 2.06646 0.00019 0.00000 -0.00112 -0.00112 2.06534 R24 2.61930 0.00276 0.00000 0.02797 0.02805 2.64735 R25 2.28400 -0.00642 0.00000 -0.02206 -0.02206 2.26194 R26 2.64790 -0.00035 0.00000 0.00314 0.00306 2.65097 R27 2.27417 -0.00026 0.00000 0.00014 0.00014 2.27430 A1 1.96542 -0.00044 0.00000 -0.00219 -0.00203 1.96339 A2 2.00034 0.00063 0.00000 0.01714 0.01706 2.01741 A3 1.96753 -0.00024 0.00000 0.00705 0.00661 1.97414 A4 1.88463 -0.00114 0.00000 -0.01701 -0.01712 1.86751 A5 1.72314 0.00101 0.00000 -0.03116 -0.03110 1.69204 A6 1.90147 0.00018 0.00000 0.01912 0.01855 1.92002 A7 1.81925 0.00053 0.00000 0.04998 0.04924 1.86850 A8 2.10015 -0.00074 0.00000 -0.02089 -0.01821 2.08194 A9 2.07449 0.00005 0.00000 -0.00313 -0.00380 2.07069 A10 0.86372 -0.00081 0.00000 -0.10937 -0.10842 0.75530 A11 1.75475 0.00060 0.00000 -0.00322 -0.00271 1.75203 A12 2.06555 0.00080 0.00000 0.00457 0.00030 2.06585 A13 1.61514 0.00110 0.00000 0.01989 0.01975 1.63490 A14 2.07115 0.00077 0.00000 0.00941 0.00535 2.07650 A15 2.05588 -0.00060 0.00000 0.00243 0.00192 2.05779 A16 0.83033 -0.00063 0.00000 -0.08785 -0.08894 0.74139 A17 1.93977 0.00062 0.00000 -0.02484 -0.02437 1.91540 A18 2.08603 0.00014 0.00000 -0.05107 -0.05179 2.03423 A19 1.95459 -0.00069 0.00000 -0.01476 -0.01490 1.93969 A20 1.92183 -0.00055 0.00000 -0.00618 -0.00610 1.91573 A21 1.70292 0.00042 0.00000 -0.03825 -0.03774 1.66518 A22 1.98349 0.00055 0.00000 0.01847 0.01813 2.00162 A23 1.98477 0.00036 0.00000 0.02418 0.02363 2.00840 A24 1.89630 -0.00014 0.00000 0.00867 0.00787 1.90417 A25 1.55826 -0.00131 0.00000 -0.04410 -0.04400 1.51427 A26 1.81947 0.00111 0.00000 0.01286 0.01313 1.83260 A27 1.45201 0.00029 0.00000 0.04195 0.04170 1.49371 A28 2.25759 0.00003 0.00000 0.00242 0.00217 2.25976 A29 2.13038 -0.00049 0.00000 0.01256 0.01305 2.14343 A30 1.88585 0.00047 0.00000 -0.01485 -0.01508 1.87077 A31 1.82393 0.00011 0.00000 -0.01906 -0.01939 1.80455 A32 1.53370 -0.00080 0.00000 -0.01588 -0.01640 1.51730 A33 1.41529 0.00087 0.00000 0.02955 0.03009 1.44538 A34 2.25183 -0.00014 0.00000 -0.01450 -0.01501 2.23683 A35 1.87977 0.00171 0.00000 0.02295 0.02330 1.90307 A36 2.14906 -0.00159 0.00000 -0.00763 -0.00755 2.14150 A37 2.00420 0.00053 0.00000 0.00362 0.00325 2.00745 A38 1.95539 -0.00021 0.00000 0.01968 0.01961 1.97501 A39 1.95374 -0.00028 0.00000 0.00294 0.00348 1.95722 A40 1.91777 -0.00012 0.00000 0.00778 0.00747 1.92523 A41 1.86738 -0.00087 0.00000 -0.02300 -0.02302 1.84436 A42 1.74646 0.00096 0.00000 -0.01512 -0.01552 1.73094 A43 1.96656 -0.00101 0.00000 -0.01185 -0.01215 1.95441 A44 1.96683 0.00094 0.00000 0.02422 0.02425 1.99108 A45 1.99325 -0.00020 0.00000 0.00576 0.00523 1.99848 A46 1.94131 -0.00064 0.00000 -0.00833 -0.00824 1.93308 A47 1.69790 0.00107 0.00000 -0.02808 -0.02790 1.67000 A48 1.88009 -0.00019 0.00000 0.01174 0.01128 1.89137 A49 1.88339 -0.00079 0.00000 -0.00432 -0.00424 1.87915 A50 2.27088 0.00020 0.00000 -0.00001 -0.00018 2.27070 A51 2.12859 0.00060 0.00000 0.00375 0.00357 2.13216 A52 1.87902 -0.00081 0.00000 -0.00668 -0.00691 1.87211 A53 2.27827 0.00124 0.00000 0.00004 0.00015 2.27841 A54 2.12589 -0.00042 0.00000 0.00662 0.00672 2.13261 A55 1.89639 -0.00057 0.00000 0.00313 0.00309 1.89948 D1 -1.05985 0.00118 0.00000 0.00758 0.00740 -1.05245 D2 -1.95162 0.00173 0.00000 0.10490 0.10528 -1.84633 D3 0.87417 0.00230 0.00000 0.03638 0.03657 0.91074 D4 1.10364 -0.00024 0.00000 -0.00358 -0.00393 1.09972 D5 0.21188 0.00031 0.00000 0.09374 0.09396 0.30584 D6 3.03766 0.00088 0.00000 0.02521 0.02525 3.06290 D7 -2.99112 0.00034 0.00000 0.04332 0.04316 -2.94796 D8 2.40030 0.00089 0.00000 0.14063 0.14105 2.54135 D9 -1.05710 0.00146 0.00000 0.07211 0.07233 -0.98477 D10 -0.29541 0.00000 0.00000 -0.01457 -0.01418 -0.30958 D11 1.92957 -0.00025 0.00000 -0.00634 -0.00640 1.92317 D12 -2.37977 -0.00038 0.00000 -0.01600 -0.01610 -2.39587 D13 -2.52159 0.00038 0.00000 -0.02218 -0.02173 -2.54333 D14 -0.29661 0.00014 0.00000 -0.01396 -0.01396 -0.31057 D15 1.67723 0.00001 0.00000 -0.02361 -0.02365 1.65357 D16 1.78453 0.00011 0.00000 -0.02483 -0.02448 1.76005 D17 -2.27367 -0.00013 0.00000 -0.01661 -0.01670 -2.29037 D18 -0.29983 -0.00027 0.00000 -0.02626 -0.02640 -0.32623 D19 -1.25820 0.00105 0.00000 -0.01525 -0.01474 -1.27294 D20 1.02157 0.00088 0.00000 -0.02440 -0.02392 0.99764 D21 2.88833 0.00138 0.00000 -0.03073 -0.02970 2.85863 D22 0.80016 -0.00023 0.00000 -0.06642 -0.06823 0.73193 D23 3.07993 -0.00040 0.00000 -0.07557 -0.07742 3.00251 D24 -1.33649 0.00010 0.00000 -0.08191 -0.08319 -1.41968 D25 2.86738 0.00053 0.00000 -0.03002 -0.02953 2.83785 D26 -1.13603 0.00036 0.00000 -0.03916 -0.03872 -1.17475 D27 0.73073 0.00086 0.00000 -0.04550 -0.04449 0.68624 D28 -0.54429 -0.00224 0.00000 -0.03444 -0.03451 -0.57881 D29 -2.75865 -0.00131 0.00000 -0.03338 -0.03320 -2.79185 D30 1.37176 -0.00166 0.00000 -0.07357 -0.07367 1.29809 D31 1.42511 -0.00117 0.00000 0.02307 0.02233 1.44744 D32 -0.78925 -0.00025 0.00000 0.02413 0.02364 -0.76560 D33 -2.94203 -0.00059 0.00000 -0.01605 -0.01682 -2.95885 D34 2.28777 -0.00196 0.00000 -0.10621 -0.10595 2.18182 D35 0.07342 -0.00103 0.00000 -0.10515 -0.10464 -0.03122 D36 -2.07936 -0.00137 0.00000 -0.14534 -0.14510 -2.22446 D37 1.38823 -0.00066 0.00000 -0.02039 -0.02024 1.36798 D38 -0.80332 0.00021 0.00000 -0.01474 -0.01413 -0.81745 D39 -2.98509 -0.00035 0.00000 -0.06264 -0.06255 -3.04765 D40 2.11791 -0.00103 0.00000 -0.12116 -0.12200 1.99591 D41 -0.07363 -0.00015 0.00000 -0.11551 -0.11589 -0.18952 D42 -2.25541 -0.00072 0.00000 -0.16340 -0.16431 -2.41972 D43 -0.62871 -0.00187 0.00000 -0.00411 -0.00429 -0.63300 D44 -2.82025 -0.00099 0.00000 0.00154 0.00182 -2.81843 D45 1.28116 -0.00156 0.00000 -0.04635 -0.04660 1.23456 D46 -1.18754 0.00069 0.00000 -0.01703 -0.01643 -1.20396 D47 1.07928 0.00032 0.00000 -0.04027 -0.03949 1.03979 D48 -3.03939 -0.00126 0.00000 -0.04913 -0.04840 -3.08780 D49 2.86879 0.00037 0.00000 -0.06579 -0.06626 2.80254 D50 -1.14757 0.00000 0.00000 -0.08902 -0.08932 -1.23689 D51 1.01694 -0.00159 0.00000 -0.09788 -0.09824 0.91870 D52 0.92728 0.00073 0.00000 -0.01192 -0.01211 0.91517 D53 -3.08909 0.00036 0.00000 -0.03515 -0.03518 -3.12426 D54 -0.92458 -0.00122 0.00000 -0.04401 -0.04409 -0.96866 D55 3.09818 0.00094 0.00000 -0.01856 -0.01809 3.08009 D56 -0.98127 0.00104 0.00000 0.01241 0.01289 -0.96838 D57 0.96455 0.00193 0.00000 0.00721 0.00751 0.97206 D58 1.26690 -0.00051 0.00000 -0.02868 -0.02796 1.23894 D59 -2.81255 -0.00042 0.00000 0.00228 0.00301 -2.80954 D60 -0.86672 0.00048 0.00000 -0.00292 -0.00237 -0.86909 D61 0.35503 -0.00005 0.00000 0.08530 0.08380 0.43883 D62 2.55876 0.00004 0.00000 0.11627 0.11478 2.67354 D63 -1.77859 0.00094 0.00000 0.11106 0.10940 -1.66920 D64 0.04994 -0.00078 0.00000 0.01370 0.01325 0.06319 D65 -1.68188 0.00026 0.00000 0.05723 0.05681 -1.62507 D66 1.53528 0.00058 0.00000 0.04512 0.04482 1.58010 D67 1.81342 -0.00157 0.00000 -0.03386 -0.03400 1.77941 D68 0.08160 -0.00053 0.00000 0.00967 0.00955 0.09115 D69 -2.98443 -0.00020 0.00000 -0.00244 -0.00243 -2.98687 D70 -1.47500 -0.00156 0.00000 -0.03204 -0.03203 -1.50703 D71 3.07637 -0.00052 0.00000 0.01149 0.01152 3.08789 D72 0.01034 -0.00019 0.00000 -0.00062 -0.00046 0.00988 D73 -1.78898 -0.00114 0.00000 -0.03138 -0.03113 -1.82011 D74 1.32504 -0.00083 0.00000 -0.05584 -0.05560 1.26944 D75 3.01318 0.00015 0.00000 -0.00338 -0.00341 3.00977 D76 -0.15598 0.00046 0.00000 -0.02784 -0.02788 -0.18386 D77 0.00547 0.00009 0.00000 -0.00425 -0.00434 0.00113 D78 3.11949 0.00040 0.00000 -0.02870 -0.02881 3.09068 D79 1.76598 0.00044 0.00000 -0.00827 -0.00778 1.75820 D80 -1.36992 -0.00043 0.00000 -0.00302 -0.00259 -1.37251 D81 -0.02260 0.00022 0.00000 0.00524 0.00510 -0.01749 D82 3.12469 -0.00065 0.00000 0.01049 0.01030 3.13498 D83 -3.09409 0.00046 0.00000 -0.00551 -0.00559 -3.09968 D84 0.05319 -0.00041 0.00000 -0.00027 -0.00040 0.05279 D85 -0.37788 -0.00003 0.00000 0.01252 0.01261 -0.36527 D86 1.85000 -0.00010 0.00000 0.02880 0.02875 1.87875 D87 -2.47384 0.00000 0.00000 0.02614 0.02608 -2.44776 D88 -2.58784 0.00012 0.00000 0.02268 0.02272 -2.56512 D89 -0.35995 0.00005 0.00000 0.03896 0.03886 -0.32109 D90 1.59939 0.00015 0.00000 0.03630 0.03619 1.63558 D91 1.69620 0.00015 0.00000 0.02814 0.02811 1.72431 D92 -2.35910 0.00007 0.00000 0.04442 0.04425 -2.31485 D93 -0.39976 0.00017 0.00000 0.04176 0.04158 -0.35818 D94 -0.01985 0.00006 0.00000 0.00764 0.00767 -0.01218 D95 -3.13659 -0.00021 0.00000 0.02974 0.02984 -3.10675 D96 0.02604 -0.00020 0.00000 -0.00813 -0.00804 0.01800 D97 -3.12065 0.00059 0.00000 -0.01284 -0.01272 -3.13337 Item Value Threshold Converged? Maximum Force 0.006424 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.214587 0.001800 NO RMS Displacement 0.047959 0.001200 NO Predicted change in Energy=-3.410642D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346935 -1.264623 0.279576 2 6 0 0.071575 -1.399743 0.384641 3 6 0 -0.825191 1.356140 0.482472 4 6 0 -1.865559 0.456993 0.087848 5 1 0 -1.816174 -1.831169 -0.527375 6 1 0 -1.866130 -1.454876 1.220294 7 1 0 -2.248039 0.617222 -0.922960 8 1 0 -2.705627 0.389121 0.780909 9 6 0 1.261564 -0.290514 -2.170950 10 1 0 0.889724 -1.181141 -2.658250 11 6 0 0.806056 0.991563 -2.244636 12 1 0 -0.076310 1.360223 -2.753774 13 1 0 -0.367243 1.994069 -0.269269 14 1 0 0.631908 -1.788264 -0.459824 15 6 0 0.002509 0.980289 1.597986 16 1 0 0.818092 1.670430 1.820757 17 1 0 -0.568359 0.764223 2.502289 18 6 0 0.768283 -0.607862 1.359668 19 1 0 1.837356 -0.496645 1.162298 20 1 0 0.641821 -0.944950 2.391597 21 6 0 2.543663 -0.258138 -1.424426 22 6 0 1.764237 1.879419 -1.574807 23 8 0 2.799872 1.074634 -1.077096 24 8 0 3.262273 -1.153977 -1.087073 25 8 0 1.748409 3.072744 -1.419385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428799 0.000000 3 C 2.679884 2.899767 0.000000 4 C 1.808229 2.699638 1.430579 0.000000 5 H 1.091939 2.140443 3.487230 2.369942 0.000000 6 H 1.091197 2.110938 3.087028 2.222089 1.788419 7 H 2.408199 3.340445 2.132072 1.092564 2.517461 8 H 2.198238 3.327148 2.135469 1.091171 2.726247 9 C 3.709209 3.029440 3.755884 3.929356 3.814109 10 H 3.693296 3.158534 4.386668 4.220915 3.505003 11 C 4.012155 3.629174 3.198594 3.586611 4.218162 12 H 4.207793 4.181977 3.321765 3.477363 4.262507 13 H 3.446753 3.483981 1.087100 2.176026 4.098594 14 H 2.176403 1.085376 3.591425 3.402715 2.449390 15 C 2.932377 2.672364 1.439001 2.458462 3.965989 16 H 3.959434 3.470689 2.142467 3.417219 4.971346 17 H 3.108513 3.094624 2.120375 2.758014 4.179948 18 C 2.464159 1.436369 2.676927 3.112646 3.425905 19 H 3.392447 2.130334 3.314232 3.971832 4.240783 20 H 2.918556 2.135390 3.330450 3.682344 3.917591 21 C 4.365019 3.269129 4.194202 4.715891 4.720944 22 C 4.796157 4.178211 3.348336 4.238294 5.261646 23 O 4.950625 3.962679 3.956334 4.848177 5.482132 24 O 4.808822 3.522342 5.046931 5.501848 5.153880 25 O 5.592886 5.105823 3.631420 4.708999 6.127830 6 7 8 9 10 6 H 0.000000 7 H 3.005492 0.000000 8 H 2.073195 1.778929 0.000000 9 C 4.758019 3.833898 4.991391 0.000000 10 H 4.765792 4.011346 5.217287 1.081176 0.000000 11 C 5.013121 3.348799 4.674268 1.362585 2.213304 12 H 5.188589 2.936041 4.511134 2.203299 2.720455 13 H 4.044835 2.420829 3.024363 3.389502 4.167631 14 H 3.028884 3.780867 4.173675 2.359592 2.295244 15 C 3.092651 3.398816 2.889826 4.171935 4.855355 16 H 4.163309 4.247162 3.890967 4.469417 5.310187 17 H 2.872651 3.817756 2.769795 5.128377 5.704525 18 C 2.770738 3.976106 3.660189 3.579008 4.060426 19 H 3.825883 4.720111 4.644215 3.388889 3.995388 20 H 2.814568 4.666686 3.947083 4.650721 5.061442 21 C 5.279489 4.896747 5.730401 1.483956 2.260480 22 C 5.666540 4.256337 5.267833 2.305792 3.362386 23 O 5.783424 5.070935 5.850865 2.329493 3.352198 24 O 5.631607 5.790303 6.440989 2.433761 2.845755 25 O 6.366486 4.716739 5.646376 3.480427 4.513054 11 12 13 14 15 11 C 0.000000 12 H 1.083375 0.000000 13 H 2.506736 2.580536 0.000000 14 H 3.308069 3.959388 3.916716 0.000000 15 C 3.925756 4.369025 2.156643 3.506510 0.000000 16 H 4.121701 4.671457 2.424452 4.147081 1.091374 17 H 4.947120 5.312581 3.038832 4.090225 1.091025 18 C 3.943424 4.637575 3.273057 2.173131 1.779165 19 H 3.858178 4.737689 3.621229 2.398471 2.395375 20 H 5.027098 5.683694 4.090997 2.973529 2.178321 21 C 2.292111 3.354179 3.857486 2.631835 4.138374 22 C 1.468015 2.246584 2.502155 3.997156 3.738815 23 O 2.312001 3.341441 3.395373 3.643800 3.871718 24 O 3.460678 4.499470 4.873642 2.777513 4.731880 25 O 2.429071 2.836004 2.638615 5.079049 4.065841 16 17 18 19 20 16 H 0.000000 17 H 1.791073 0.000000 18 C 2.325016 2.230429 0.000000 19 H 2.483683 3.028668 1.092814 0.000000 20 H 2.682749 2.097155 1.092931 1.772416 0.000000 21 C 4.150684 5.113608 3.320461 2.692006 4.318651 22 C 3.531108 4.827771 3.973617 3.625296 4.996923 23 O 3.560895 4.924766 3.591095 2.900041 4.557163 24 O 4.733579 5.588984 3.536208 2.742652 4.360230 25 O 3.651095 5.106486 4.714938 4.406079 5.647122 21 22 23 24 25 21 C 0.000000 22 C 2.280190 0.000000 23 O 1.400915 1.402830 0.000000 24 O 1.196969 3.418112 2.276098 0.000000 25 O 3.424504 1.203508 2.283676 4.501931 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541690 -0.790478 -0.846619 2 6 0 -1.515264 -1.430848 -0.086459 3 6 0 -1.549025 1.450650 0.236774 4 6 0 -2.389986 1.011331 -0.833899 5 1 0 -2.615432 -1.097290 -1.891970 6 1 0 -3.522719 -0.843676 -0.371788 7 1 0 -2.090221 1.363827 -1.823639 8 1 0 -3.454999 1.203214 -0.693960 9 6 0 1.132329 -0.655650 -1.338188 10 1 0 0.872902 -1.320178 -2.150618 11 6 0 1.152335 0.706405 -1.305872 12 1 0 0.834739 1.398988 -2.076044 13 1 0 -0.602603 1.930351 0.000219 14 1 0 -0.708044 -1.937802 -0.605531 15 6 0 -1.612129 0.731113 1.481365 16 1 0 -0.908837 1.067474 2.245131 17 1 0 -2.620635 0.674754 1.893767 18 6 0 -1.295326 -1.006580 1.268081 19 1 0 -0.312351 -1.272588 1.664619 20 1 0 -2.055490 -1.343077 1.977601 21 6 0 1.740263 -1.133311 -0.071547 22 6 0 1.773078 1.146546 -0.050474 23 8 0 2.102738 -0.006368 0.677569 24 8 0 1.884228 -2.247063 0.342658 25 8 0 1.990057 2.253548 0.368928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0910077 0.6758212 0.5536869 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 802.9373545204 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.12D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011223 0.000575 0.007792 Ang= -1.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.813244706 A.U. after 15 cycles NFock= 15 Conv=0.40D-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 0.003198663 -0.011090552 0.003139705 2 6 -0.002139817 0.000988975 -0.002598375 3 6 0.008833600 -0.005380681 -0.001179952 4 6 -0.005229213 0.007835640 0.000121537 5 1 -0.000325234 0.000379752 0.000120366 6 1 0.000235588 -0.000032624 0.000320513 7 1 0.000017601 -0.000121214 -0.000259583 8 1 0.000266182 0.000150805 0.000536628 9 6 0.000230739 0.020490055 -0.004182932 10 1 -0.001291661 -0.000112633 0.001861907 11 6 -0.002149121 -0.017805118 -0.005712752 12 1 0.001185150 0.000697570 0.000763782 13 1 -0.001624002 -0.000529801 -0.001297589 14 1 -0.000546027 0.002288432 -0.001629145 15 6 -0.004623330 0.007286838 0.000891000 16 1 -0.000171360 -0.000192125 0.000535007 17 1 -0.000814265 0.000540751 0.000490779 18 6 0.002339003 -0.004063402 0.004467540 19 1 -0.000507090 -0.000630630 0.000543420 20 1 -0.000803806 0.000187585 -0.000121364 21 6 -0.007334050 0.007547632 -0.000536259 22 6 0.003479896 0.000610328 0.004465808 23 8 0.000120864 -0.001150955 -0.001268619 24 8 0.006413888 -0.005868414 0.001406027 25 8 0.001237801 -0.002026214 -0.000877447 ------------------------------------------------------------------- Cartesian Forces: Max 0.020490055 RMS 0.004496342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014869516 RMS 0.001823080 Search for a saddle point. Step number 35 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 -0.00042 0.00069 0.00460 0.00693 Eigenvalues --- 0.00911 0.01171 0.01403 0.01737 0.02275 Eigenvalues --- 0.02420 0.02687 0.02828 0.03018 0.03177 Eigenvalues --- 0.03827 0.03900 0.04209 0.04447 0.04524 Eigenvalues --- 0.04699 0.04826 0.05362 0.05596 0.05763 Eigenvalues --- 0.05954 0.06221 0.06349 0.06561 0.06848 Eigenvalues --- 0.07175 0.07471 0.08057 0.09313 0.09623 Eigenvalues --- 0.10164 0.10585 0.10905 0.12798 0.13792 Eigenvalues --- 0.14740 0.16881 0.17886 0.21262 0.23330 Eigenvalues --- 0.23853 0.24553 0.25475 0.26873 0.27155 Eigenvalues --- 0.28026 0.28227 0.28243 0.28338 0.28681 Eigenvalues --- 0.28953 0.29186 0.29322 0.29486 0.29610 Eigenvalues --- 0.29773 0.29781 0.32086 0.33440 0.38838 Eigenvalues --- 0.43382 0.49429 0.63597 4.61606 Eigenvectors required to have negative eigenvalues: R9 R5 D70 R27 A33 1 0.59518 0.27244 0.20207 0.17447 -0.17146 D2 D67 D27 D5 A32 1 -0.16664 0.16455 -0.14535 -0.14424 0.13718 RFO step: Lambda0=6.609804408D-06 Lambda=-5.50277337D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.04781327 RMS(Int)= 0.00178686 Iteration 2 RMS(Cart)= 0.00159563 RMS(Int)= 0.00070921 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00070919 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70004 -0.00214 0.00000 -0.04006 -0.04019 2.65985 R2 3.41706 0.00572 0.00000 0.10462 0.10419 3.52125 R3 2.06347 -0.00015 0.00000 -0.00193 -0.00193 2.06154 R4 2.06206 0.00017 0.00000 -0.00174 -0.00174 2.06032 R5 5.72481 0.00375 0.00000 0.09998 0.10022 5.82503 R6 2.05106 0.00016 0.00000 0.00398 0.00398 2.05504 R7 2.71434 0.00268 0.00000 0.00748 0.00744 2.72178 R8 2.70340 0.00047 0.00000 -0.00424 -0.00424 2.69917 R9 6.04447 0.00143 0.00000 0.09505 0.09475 6.13922 R10 2.05432 -0.00009 0.00000 0.00579 0.00579 2.06011 R11 2.71932 -0.00162 0.00000 -0.02730 -0.02686 2.69246 R12 2.06465 0.00022 0.00000 -0.00033 -0.00033 2.06431 R13 2.06201 0.00012 0.00000 -0.00436 -0.00436 2.05765 R14 2.04313 -0.00030 0.00000 0.00057 0.00057 2.04370 R15 2.57491 -0.01487 0.00000 0.00314 0.00309 2.57800 R16 2.80427 0.00040 0.00000 -0.00883 -0.00902 2.79525 R17 2.04728 -0.00110 0.00000 -0.00505 -0.00505 2.04224 R18 2.77415 0.00481 0.00000 0.02566 0.02586 2.80001 R19 2.06240 -0.00014 0.00000 -0.00010 -0.00010 2.06230 R20 2.06174 0.00072 0.00000 -0.00072 -0.00072 2.06101 R21 3.36214 0.00408 0.00000 0.07766 0.07808 3.44021 R22 2.06512 -0.00066 0.00000 -0.00148 -0.00148 2.06364 R23 2.06534 -0.00008 0.00000 -0.00321 -0.00321 2.06213 R24 2.64735 -0.00417 0.00000 -0.02182 -0.02197 2.62537 R25 2.26194 0.00865 0.00000 0.01990 0.01990 2.28184 R26 2.65097 -0.00298 0.00000 -0.00213 -0.00205 2.64892 R27 2.27430 -0.00214 0.00000 -0.01681 -0.01681 2.25749 A1 1.96339 -0.00204 0.00000 -0.02772 -0.02770 1.93569 A2 2.01741 0.00103 0.00000 0.03560 0.03521 2.05262 A3 1.97414 0.00001 0.00000 0.01155 0.01014 1.98428 A4 1.86751 -0.00046 0.00000 -0.00933 -0.00866 1.85885 A5 1.69204 0.00177 0.00000 -0.03665 -0.03692 1.65512 A6 1.92002 -0.00029 0.00000 0.01297 0.01205 1.93207 A7 1.86850 0.00057 0.00000 0.06032 0.06001 1.92851 A8 2.08194 -0.00049 0.00000 -0.00309 0.00049 2.08244 A9 2.07069 0.00037 0.00000 -0.00401 -0.00507 2.06562 A10 0.75530 -0.00030 0.00000 -0.09968 -0.09912 0.65618 A11 1.75203 0.00040 0.00000 -0.01062 -0.01021 1.74182 A12 2.06585 0.00048 0.00000 -0.01224 -0.01626 2.04959 A13 1.63490 -0.00016 0.00000 -0.00189 -0.00251 1.63238 A14 2.07650 -0.00111 0.00000 -0.05792 -0.06016 2.01634 A15 2.05779 0.00071 0.00000 0.01776 0.01736 2.07516 A16 0.74139 -0.00065 0.00000 -0.10865 -0.10905 0.63234 A17 1.91540 0.00218 0.00000 0.02084 0.02072 1.93611 A18 2.03423 0.00136 0.00000 0.00205 0.00196 2.03620 A19 1.93969 -0.00053 0.00000 -0.01290 -0.01300 1.92669 A20 1.91573 -0.00079 0.00000 -0.00328 -0.00315 1.91258 A21 1.66518 0.00121 0.00000 -0.03583 -0.03558 1.62960 A22 2.00162 0.00044 0.00000 0.00247 0.00214 2.00376 A23 2.00840 -0.00032 0.00000 0.02274 0.02229 2.03069 A24 1.90417 0.00005 0.00000 0.01996 0.01948 1.92365 A25 1.51427 -0.00152 0.00000 0.00042 0.00094 1.51520 A26 1.83260 0.00133 0.00000 -0.02911 -0.02976 1.80284 A27 1.49371 -0.00007 0.00000 0.05136 0.05121 1.54492 A28 2.25976 -0.00065 0.00000 -0.00968 -0.00985 2.24991 A29 2.14343 -0.00143 0.00000 -0.00779 -0.00828 2.13515 A30 1.87077 0.00212 0.00000 0.01471 0.01516 1.88593 A31 1.80455 0.00079 0.00000 0.01636 0.01627 1.82082 A32 1.51730 -0.00041 0.00000 -0.03120 -0.03165 1.48565 A33 1.44538 -0.00008 0.00000 0.03334 0.03423 1.47961 A34 2.23683 0.00100 0.00000 0.01044 0.01080 2.24763 A35 1.90307 -0.00108 0.00000 -0.02548 -0.02614 1.87693 A36 2.14150 0.00006 0.00000 0.01436 0.01463 2.15613 A37 2.00745 0.00083 0.00000 0.01941 0.01885 2.02629 A38 1.97501 -0.00024 0.00000 0.01986 0.01938 1.99438 A39 1.95722 -0.00178 0.00000 -0.03103 -0.03078 1.92644 A40 1.92523 -0.00041 0.00000 0.00334 0.00291 1.92814 A41 1.84436 -0.00023 0.00000 -0.01435 -0.01434 1.83002 A42 1.73094 0.00191 0.00000 -0.00378 -0.00345 1.72749 A43 1.95441 -0.00052 0.00000 0.00237 0.00212 1.95653 A44 1.99108 0.00044 0.00000 0.00415 0.00410 1.99518 A45 1.99848 -0.00025 0.00000 0.00549 0.00553 2.00401 A46 1.93308 -0.00110 0.00000 -0.00916 -0.00918 1.92390 A47 1.67000 0.00164 0.00000 -0.02522 -0.02499 1.64500 A48 1.89137 -0.00010 0.00000 0.01798 0.01771 1.90908 A49 1.87915 0.00111 0.00000 0.00345 0.00305 1.88220 A50 2.27070 0.00027 0.00000 -0.01517 -0.01499 2.25571 A51 2.13216 -0.00133 0.00000 0.01197 0.01218 2.14435 A52 1.87211 0.00085 0.00000 0.00676 0.00693 1.87904 A53 2.27841 0.00043 0.00000 -0.00248 -0.00262 2.27579 A54 2.13261 -0.00127 0.00000 -0.00442 -0.00456 2.12805 A55 1.89948 -0.00300 0.00000 0.00039 0.00020 1.89968 D1 -1.05245 0.00119 0.00000 0.02311 0.02213 -1.03032 D2 -1.84633 0.00119 0.00000 0.10841 0.10885 -1.73749 D3 0.91074 0.00232 0.00000 0.05072 0.05017 0.96091 D4 1.09972 -0.00033 0.00000 0.01571 0.01470 1.11442 D5 0.30584 -0.00032 0.00000 0.10101 0.10142 0.40725 D6 3.06290 0.00080 0.00000 0.04332 0.04274 3.10565 D7 -2.94796 0.00020 0.00000 0.07792 0.07752 -2.87043 D8 2.54135 0.00020 0.00000 0.16322 0.16424 2.70559 D9 -0.98477 0.00133 0.00000 0.10553 0.10557 -0.87920 D10 -0.30958 -0.00008 0.00000 -0.03919 -0.03898 -0.34856 D11 1.92317 -0.00053 0.00000 -0.04824 -0.04825 1.87492 D12 -2.39587 -0.00015 0.00000 -0.04261 -0.04274 -2.43861 D13 -2.54333 0.00038 0.00000 -0.05844 -0.05831 -2.60164 D14 -0.31057 -0.00006 0.00000 -0.06749 -0.06758 -0.37815 D15 1.65357 0.00032 0.00000 -0.06186 -0.06207 1.59151 D16 1.76005 0.00014 0.00000 -0.05581 -0.05539 1.70467 D17 -2.29037 -0.00030 0.00000 -0.06486 -0.06466 -2.35503 D18 -0.32623 0.00007 0.00000 -0.05923 -0.05914 -0.38538 D19 -1.27294 0.00124 0.00000 -0.02663 -0.02589 -1.29883 D20 0.99764 0.00031 0.00000 -0.04105 -0.03993 0.95771 D21 2.85863 0.00249 0.00000 -0.01263 -0.01233 2.84630 D22 0.73193 -0.00002 0.00000 -0.07784 -0.07955 0.65237 D23 3.00251 -0.00096 0.00000 -0.09226 -0.09360 2.90892 D24 -1.41968 0.00122 0.00000 -0.06384 -0.06600 -1.48568 D25 2.83785 0.00038 0.00000 -0.04292 -0.04184 2.79601 D26 -1.17475 -0.00056 0.00000 -0.05734 -0.05588 -1.23063 D27 0.68624 0.00162 0.00000 -0.02892 -0.02828 0.65796 D28 -0.57881 -0.00322 0.00000 -0.04209 -0.04261 -0.62142 D29 -2.79185 -0.00162 0.00000 -0.03497 -0.03520 -2.82706 D30 1.29809 -0.00165 0.00000 -0.06874 -0.06910 1.22899 D31 1.44744 -0.00206 0.00000 0.02299 0.02201 1.46944 D32 -0.76560 -0.00046 0.00000 0.03011 0.02941 -0.73619 D33 -2.95885 -0.00049 0.00000 -0.00365 -0.00448 -2.96333 D34 2.18182 -0.00233 0.00000 -0.09724 -0.09652 2.08531 D35 -0.03122 -0.00073 0.00000 -0.09012 -0.08911 -0.12033 D36 -2.22446 -0.00076 0.00000 -0.12389 -0.12301 -2.34747 D37 1.36798 -0.00044 0.00000 0.01337 0.01265 1.38063 D38 -0.81745 0.00073 0.00000 0.02664 0.02596 -0.79149 D39 -3.04765 0.00054 0.00000 -0.02618 -0.02721 -3.07486 D40 1.99591 -0.00072 0.00000 -0.09345 -0.09196 1.90396 D41 -0.18952 0.00045 0.00000 -0.08018 -0.07864 -0.26816 D42 -2.41972 0.00027 0.00000 -0.13300 -0.13181 -2.55153 D43 -0.63300 -0.00312 0.00000 -0.01552 -0.01597 -0.64896 D44 -2.81843 -0.00195 0.00000 -0.00225 -0.00265 -2.82108 D45 1.23456 -0.00214 0.00000 -0.05506 -0.05582 1.17873 D46 -1.20396 -0.00141 0.00000 -0.05680 -0.05644 -1.26041 D47 1.03979 -0.00039 0.00000 -0.05217 -0.05173 0.98806 D48 -3.08780 -0.00024 0.00000 -0.03664 -0.03658 -3.12438 D49 2.80254 -0.00030 0.00000 -0.05258 -0.05337 2.74917 D50 -1.23689 0.00072 0.00000 -0.04796 -0.04866 -1.28555 D51 0.91870 0.00087 0.00000 -0.03243 -0.03351 0.88520 D52 0.91517 -0.00006 0.00000 -0.03195 -0.03201 0.88316 D53 -3.12426 0.00096 0.00000 -0.02733 -0.02730 3.13162 D54 -0.96866 0.00111 0.00000 -0.01180 -0.01215 -0.98081 D55 3.08009 0.00130 0.00000 -0.00610 -0.00671 3.07338 D56 -0.96838 0.00125 0.00000 0.03472 0.03450 -0.93389 D57 0.97206 0.00238 0.00000 0.02284 0.02251 0.99457 D58 1.23894 -0.00028 0.00000 -0.02650 -0.02682 1.21212 D59 -2.80954 -0.00033 0.00000 0.01432 0.01439 -2.79514 D60 -0.86909 0.00080 0.00000 0.00245 0.00240 -0.86669 D61 0.43883 -0.00033 0.00000 0.08769 0.08817 0.52700 D62 2.67354 -0.00038 0.00000 0.12851 0.12938 2.80292 D63 -1.66920 0.00075 0.00000 0.11664 0.11739 -1.55181 D64 0.06319 0.00099 0.00000 0.04731 0.04599 0.10918 D65 -1.62507 0.00055 0.00000 0.07144 0.07075 -1.55432 D66 1.58010 0.00093 0.00000 0.08317 0.08203 1.66213 D67 1.77941 -0.00016 0.00000 0.01871 0.01820 1.79762 D68 0.09115 -0.00060 0.00000 0.04284 0.04296 0.13411 D69 -2.98687 -0.00022 0.00000 0.05457 0.05424 -2.93263 D70 -1.50703 0.00008 0.00000 -0.00312 -0.00367 -1.51070 D71 3.08789 -0.00036 0.00000 0.02101 0.02109 3.10898 D72 0.00988 0.00002 0.00000 0.03274 0.03236 0.04224 D73 -1.82011 -0.00152 0.00000 -0.01823 -0.01873 -1.83884 D74 1.26944 -0.00037 0.00000 -0.01225 -0.01259 1.25685 D75 3.00977 0.00013 0.00000 -0.05373 -0.05396 2.95581 D76 -0.18386 0.00128 0.00000 -0.04776 -0.04782 -0.23168 D77 0.00113 -0.00015 0.00000 -0.03333 -0.03348 -0.03235 D78 3.09068 0.00101 0.00000 -0.02735 -0.02734 3.06334 D79 1.75820 0.00095 0.00000 0.00858 0.00816 1.76636 D80 -1.37251 0.00001 0.00000 0.02424 0.02388 -1.34863 D81 -0.01749 0.00008 0.00000 -0.02108 -0.02074 -0.03823 D82 3.13498 -0.00085 0.00000 -0.00542 -0.00502 3.12997 D83 -3.09968 0.00039 0.00000 -0.01006 -0.01014 -3.10982 D84 0.05279 -0.00055 0.00000 0.00560 0.00558 0.05838 D85 -0.36527 0.00022 0.00000 -0.00406 -0.00369 -0.36896 D86 1.87875 -0.00052 0.00000 -0.00406 -0.00398 1.87478 D87 -2.44776 -0.00017 0.00000 0.00201 0.00218 -2.44558 D88 -2.56512 0.00048 0.00000 0.00166 0.00171 -2.56341 D89 -0.32109 -0.00025 0.00000 0.00166 0.00143 -0.31967 D90 1.63558 0.00009 0.00000 0.00772 0.00758 1.64316 D91 1.72431 0.00027 0.00000 0.00383 0.00412 1.72843 D92 -2.31485 -0.00047 0.00000 0.00383 0.00383 -2.31102 D93 -0.35818 -0.00012 0.00000 0.00990 0.00999 -0.34819 D94 -0.01218 0.00020 0.00000 0.02004 0.01986 0.00769 D95 -3.10675 -0.00089 0.00000 0.01560 0.01517 -3.09158 D96 0.01800 -0.00021 0.00000 -0.00039 -0.00030 0.01769 D97 -3.13337 0.00064 0.00000 -0.01444 -0.01441 3.13541 Item Value Threshold Converged? Maximum Force 0.014870 0.000450 NO RMS Force 0.001823 0.000300 NO Maximum Displacement 0.188417 0.001800 NO RMS Displacement 0.047830 0.001200 NO Predicted change in Energy=-3.460200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371076 -1.298871 0.312772 2 6 0 0.030574 -1.410738 0.376065 3 6 0 -0.834250 1.353868 0.517074 4 6 0 -1.887649 0.479821 0.108979 5 1 0 -1.888645 -1.862909 -0.464456 6 1 0 -1.864802 -1.428070 1.276226 7 1 0 -2.249072 0.641770 -0.909085 8 1 0 -2.727330 0.381619 0.795209 9 6 0 1.320322 -0.279122 -2.184723 10 1 0 0.977189 -1.176287 -2.681667 11 6 0 0.816326 0.986531 -2.256902 12 1 0 -0.091219 1.327491 -2.734427 13 1 0 -0.334245 1.894363 -0.286865 14 1 0 0.581896 -1.705581 -0.513725 15 6 0 -0.033267 0.990367 1.637926 16 1 0 0.799172 1.656998 1.869505 17 1 0 -0.601932 0.762484 2.540250 18 6 0 0.734336 -0.637999 1.367061 19 1 0 1.802933 -0.524172 1.172952 20 1 0 0.586482 -0.969335 2.396209 21 6 0 2.609777 -0.218629 -1.462482 22 6 0 1.804148 1.896872 -1.631659 23 8 0 2.863346 1.112231 -1.154863 24 8 0 3.337999 -1.119896 -1.122676 25 8 0 1.780760 3.082362 -1.486189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407532 0.000000 3 C 2.714212 2.900147 0.000000 4 C 1.863363 2.706497 1.428338 0.000000 5 H 1.090917 2.143441 3.524599 2.411889 0.000000 6 H 1.090276 2.098343 3.062275 2.236746 1.794333 7 H 2.455585 3.325837 2.131369 1.092387 2.569244 8 H 2.212739 3.315760 2.146247 1.088861 2.707038 9 C 3.810643 3.082473 3.822113 4.015986 3.970538 10 H 3.807367 3.209481 4.462615 4.328706 3.687883 11 C 4.075661 3.646480 3.248735 3.628447 4.318453 12 H 4.221520 4.145828 3.335423 3.468525 4.308382 13 H 3.410473 3.390614 1.090164 2.137917 4.069987 14 H 2.159308 1.087480 3.525371 3.355949 2.476036 15 C 2.964182 2.713240 1.424787 2.457045 4.000453 16 H 3.983787 3.497444 2.142201 3.421141 5.006144 17 H 3.130882 3.131558 2.120601 2.764786 4.192443 18 C 2.445616 1.440306 2.674037 3.115621 3.425623 19 H 3.378521 2.135951 3.303324 3.969941 4.254536 20 H 2.877731 2.141227 3.308610 3.667805 3.886918 21 C 4.490617 3.384326 4.272319 4.814994 4.892394 22 C 4.906693 4.256384 3.445729 4.320558 5.397688 23 O 5.088978 4.090685 4.065215 4.956732 5.648853 24 O 4.926249 3.642783 5.120151 5.602095 5.320069 25 O 5.689072 5.169051 3.720085 4.772317 6.242129 6 7 8 9 10 6 H 0.000000 7 H 3.034384 0.000000 8 H 2.061627 1.789141 0.000000 9 C 4.841825 3.900753 5.069523 0.000000 10 H 4.879060 4.105623 5.314056 1.081479 0.000000 11 C 5.049924 3.366324 4.715803 1.364221 2.209996 12 H 5.179194 2.908336 4.505783 2.208128 2.722716 13 H 3.977992 2.371226 3.030864 3.326184 4.108993 14 H 3.044219 3.698749 4.125613 2.317821 2.266358 15 C 3.055189 3.393903 2.887684 4.249288 4.937032 16 H 4.119027 4.247710 3.900887 4.522934 5.363987 17 H 2.826857 3.824337 2.776245 5.206283 5.789721 18 C 2.718084 3.964767 3.653733 3.617644 4.091568 19 H 3.778886 4.702451 4.635346 3.401022 3.995647 20 H 2.733787 4.643382 3.920411 4.690400 5.097087 21 C 5.383784 4.965376 5.825992 1.479184 2.251413 22 C 5.742145 4.304182 5.359101 2.296719 3.351221 23 O 5.892258 5.139899 5.965922 2.318922 3.335571 24 O 5.737494 5.862120 6.536134 2.430199 2.829674 25 O 6.423788 4.746482 5.729020 3.464034 4.495663 11 12 13 14 15 11 C 0.000000 12 H 1.080704 0.000000 13 H 2.455406 2.524077 0.000000 14 H 3.215756 3.818917 3.721610 0.000000 15 C 3.986415 4.385713 2.147700 3.503735 0.000000 16 H 4.180556 4.700804 2.447633 4.127218 1.091320 17 H 5.007426 5.329379 3.057022 4.101165 1.090642 18 C 3.972270 4.622434 3.207833 2.168023 1.820482 19 H 3.875502 4.720601 3.542303 2.394063 2.425213 20 H 5.052690 5.661988 4.030805 3.001632 2.190779 21 C 2.302169 3.362099 3.809735 2.687651 4.249692 22 C 1.481702 2.265548 2.526104 3.965015 3.858501 23 O 2.328214 3.357203 3.404370 3.681866 4.025529 24 O 3.475966 4.510762 4.823869 2.882699 4.841442 25 O 2.432414 2.853415 2.706098 5.030642 4.174594 16 17 18 19 20 16 H 0.000000 17 H 1.792526 0.000000 18 C 2.350248 2.263479 0.000000 19 H 2.500045 3.050961 1.092033 0.000000 20 H 2.687058 2.105296 1.091233 1.781651 0.000000 21 C 4.230651 5.224895 3.420448 2.773061 4.421174 22 C 3.650434 4.947816 4.069692 3.705037 5.091323 23 O 3.701943 5.077828 3.735785 3.036612 4.703949 24 O 4.807279 5.699424 3.634567 2.825106 4.469459 25 O 3.775693 5.222190 4.803866 4.480917 5.737209 21 22 23 24 25 21 C 0.000000 22 C 2.270023 0.000000 23 O 1.389287 1.401748 0.000000 24 O 1.207500 3.422375 2.282263 0.000000 25 O 3.403583 1.194611 2.272264 4.496233 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601035 -0.819826 -0.855360 2 6 0 -1.561938 -1.430575 -0.128442 3 6 0 -1.598947 1.443416 0.258416 4 6 0 -2.429061 1.035410 -0.829973 5 1 0 -2.722121 -1.105568 -1.901204 6 1 0 -3.561430 -0.830089 -0.339378 7 1 0 -2.102970 1.386351 -1.811714 8 1 0 -3.498998 1.197203 -0.708828 9 6 0 1.179016 -0.661373 -1.310448 10 1 0 0.951729 -1.339219 -2.121905 11 6 0 1.153307 0.702571 -1.300598 12 1 0 0.794409 1.378327 -2.063794 13 1 0 -0.615143 1.823284 -0.017787 14 1 0 -0.708163 -1.840854 -0.662625 15 6 0 -1.688992 0.740199 1.494294 16 1 0 -0.988542 1.046517 2.273088 17 1 0 -2.700066 0.669152 1.897013 18 6 0 -1.359026 -1.032076 1.240684 19 1 0 -0.379484 -1.295500 1.645209 20 1 0 -2.136591 -1.359018 1.932991 21 6 0 1.806960 -1.117190 -0.051121 22 6 0 1.820047 1.152790 -0.056331 23 8 0 2.182785 0.009670 0.669337 24 8 0 1.955073 -2.240796 0.365566 25 8 0 2.030315 2.254793 0.354123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0933741 0.6464281 0.5327897 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 796.6282040179 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000181 0.001877 -0.001661 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.815184261 A.U. after 14 cycles NFock= 14 Conv=0.73D-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 -0.003039770 -0.011139237 0.004396105 2 6 0.007953929 0.005278987 0.001751204 3 6 0.001073345 -0.009125142 -0.011867379 4 6 -0.003744281 0.012923455 0.002556941 5 1 0.000068783 0.001227047 -0.000995822 6 1 -0.000006929 -0.000861132 0.000101863 7 1 -0.000438959 -0.000958739 0.000239892 8 1 -0.000612990 0.000539741 0.000538346 9 6 -0.006827156 0.021945359 -0.010793289 10 1 -0.002383722 -0.001017606 0.003697055 11 6 0.011986412 -0.020962611 -0.001513833 12 1 0.000392778 0.001593170 -0.000375141 13 1 -0.000380439 0.001906700 0.002516787 14 1 -0.001351695 0.000666689 -0.000187653 15 6 -0.000491479 0.004052774 0.003630038 16 1 -0.000088794 -0.000300525 -0.000051890 17 1 -0.000801026 0.000263949 0.000232495 18 6 -0.000234884 -0.006585181 0.001896047 19 1 -0.000299202 0.000075422 0.001010335 20 1 -0.000119769 -0.000622788 0.000031653 21 6 0.003907457 -0.007622525 0.003180810 22 6 -0.003639847 -0.009124662 0.003283685 23 8 0.001718177 -0.000394544 0.000142975 24 8 -0.003660037 0.008020328 -0.002994372 25 8 0.001020097 0.010221072 -0.000426852 ------------------------------------------------------------------- Cartesian Forces: Max 0.021945359 RMS 0.005652527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017822138 RMS 0.002200260 Search for a saddle point. Step number 36 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02635 -0.00042 0.00110 0.00444 0.00730 Eigenvalues --- 0.00880 0.01176 0.01458 0.01786 0.02267 Eigenvalues --- 0.02449 0.02666 0.02798 0.03018 0.03212 Eigenvalues --- 0.03818 0.03891 0.04194 0.04445 0.04499 Eigenvalues --- 0.04694 0.04809 0.05329 0.05589 0.05752 Eigenvalues --- 0.05938 0.06176 0.06302 0.06545 0.06833 Eigenvalues --- 0.07129 0.07418 0.08024 0.09346 0.09658 Eigenvalues --- 0.10194 0.10563 0.10884 0.12832 0.13876 Eigenvalues --- 0.14585 0.16834 0.17836 0.21243 0.23263 Eigenvalues --- 0.23808 0.24507 0.25476 0.26636 0.26994 Eigenvalues --- 0.28024 0.28217 0.28233 0.28334 0.28673 Eigenvalues --- 0.28936 0.29183 0.29319 0.29485 0.29593 Eigenvalues --- 0.29725 0.29764 0.32071 0.33409 0.39038 Eigenvalues --- 0.43379 0.49526 0.63806 4.61484 Eigenvectors required to have negative eigenvalues: R9 R5 D70 R27 D27 1 0.61783 0.29887 0.18914 0.17276 -0.15618 D67 A33 D25 D24 D2 1 0.15525 -0.15346 -0.13068 -0.13035 -0.12306 RFO step: Lambda0=5.746696777D-04 Lambda=-4.56290257D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.05712727 RMS(Int)= 0.00328543 Iteration 2 RMS(Cart)= 0.00296252 RMS(Int)= 0.00123082 Iteration 3 RMS(Cart)= 0.00002143 RMS(Int)= 0.00123064 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65985 0.00461 0.00000 0.02516 0.02487 2.68472 R2 3.52125 0.00683 0.00000 0.11341 0.11374 3.63499 R3 2.06154 0.00004 0.00000 -0.00306 -0.00306 2.05848 R4 2.06032 0.00020 0.00000 -0.00368 -0.00368 2.05664 R5 5.82503 0.00482 0.00000 0.06546 0.06449 5.88952 R6 2.05504 -0.00071 0.00000 -0.00131 -0.00131 2.05373 R7 2.72178 -0.00214 0.00000 -0.03866 -0.03912 2.68266 R8 2.69917 -0.00342 0.00000 -0.04904 -0.04878 2.65038 R9 6.13922 0.00228 0.00000 -0.01603 -0.01493 6.12428 R10 2.06011 -0.00108 0.00000 0.00142 0.00142 2.06153 R11 2.69246 0.00376 0.00000 0.03093 0.03107 2.72353 R12 2.06431 -0.00022 0.00000 -0.00089 -0.00089 2.06342 R13 2.05765 0.00076 0.00000 -0.00108 -0.00108 2.05657 R14 2.04370 -0.00010 0.00000 -0.00147 -0.00147 2.04223 R15 2.57800 -0.01782 0.00000 0.00042 0.00072 2.57872 R16 2.79525 0.00212 0.00000 0.00500 0.00478 2.80004 R17 2.04224 0.00034 0.00000 0.00422 0.00422 2.04646 R18 2.80001 0.00118 0.00000 -0.01087 -0.01059 2.78942 R19 2.06230 -0.00026 0.00000 -0.00336 -0.00336 2.05894 R20 2.06101 0.00055 0.00000 -0.00177 -0.00177 2.05924 R21 3.44021 0.00303 0.00000 0.06232 0.06180 3.50202 R22 2.06364 -0.00047 0.00000 0.00036 0.00036 2.06400 R23 2.06213 0.00024 0.00000 -0.00023 -0.00023 2.06190 R24 2.62537 -0.00196 0.00000 0.01183 0.01161 2.63698 R25 2.28184 -0.00903 0.00000 -0.01190 -0.01190 2.26994 R26 2.64892 -0.00144 0.00000 0.00202 0.00211 2.65103 R27 2.25749 0.01007 0.00000 -0.01459 -0.01459 2.24290 A1 1.93569 -0.00174 0.00000 -0.00444 -0.00588 1.92982 A2 2.05262 0.00131 0.00000 0.02220 0.02297 2.07560 A3 1.98428 -0.00048 0.00000 -0.00191 -0.00286 1.98141 A4 1.85885 -0.00141 0.00000 -0.02551 -0.02514 1.83371 A5 1.65512 0.00252 0.00000 -0.02609 -0.02536 1.62976 A6 1.93207 -0.00017 0.00000 0.02277 0.02192 1.95399 A7 1.92851 -0.00012 0.00000 0.06510 0.06248 1.99099 A8 2.08244 -0.00081 0.00000 -0.00864 -0.00377 2.07866 A9 2.06562 0.00039 0.00000 -0.02041 -0.02119 2.04443 A10 0.65618 0.00032 0.00000 -0.11038 -0.10833 0.54785 A11 1.74182 0.00088 0.00000 -0.02832 -0.02574 1.71609 A12 2.04959 0.00100 0.00000 -0.01052 -0.01945 2.03014 A13 1.63238 0.00242 0.00000 0.05024 0.04888 1.68127 A14 2.01634 0.00186 0.00000 0.05949 0.05794 2.07428 A15 2.07516 0.00009 0.00000 0.00661 0.00620 2.08136 A16 0.63234 0.00039 0.00000 -0.03184 -0.03126 0.60109 A17 1.93611 -0.00033 0.00000 -0.01439 -0.01321 1.92290 A18 2.03620 -0.00044 0.00000 -0.06693 -0.06476 1.97144 A19 1.92669 -0.00138 0.00000 -0.04434 -0.04491 1.88177 A20 1.91258 -0.00054 0.00000 -0.01270 -0.01145 1.90112 A21 1.62960 0.00136 0.00000 -0.02096 -0.02043 1.60917 A22 2.00376 0.00068 0.00000 0.03105 0.02947 2.03323 A23 2.03069 0.00028 0.00000 0.02626 0.02575 2.05644 A24 1.92365 -0.00042 0.00000 0.00567 0.00445 1.92810 A25 1.51520 -0.00129 0.00000 -0.05934 -0.05897 1.45624 A26 1.80284 0.00216 0.00000 -0.01804 -0.01806 1.78478 A27 1.54492 -0.00145 0.00000 0.05591 0.05484 1.59976 A28 2.24991 -0.00002 0.00000 -0.00149 -0.00360 2.24631 A29 2.13515 -0.00086 0.00000 0.01472 0.01549 2.15064 A30 1.88593 0.00097 0.00000 -0.00725 -0.00663 1.87930 A31 1.82082 0.00071 0.00000 0.01982 0.01963 1.84045 A32 1.48565 -0.00077 0.00000 -0.07207 -0.07286 1.41280 A33 1.47961 -0.00067 0.00000 0.07681 0.07697 1.55658 A34 2.24763 0.00006 0.00000 -0.00570 -0.00614 2.24149 A35 1.87693 0.00218 0.00000 0.01151 0.01054 1.88747 A36 2.15613 -0.00221 0.00000 -0.00654 -0.00520 2.15093 A37 2.02629 0.00043 0.00000 0.00160 0.00201 2.02831 A38 1.99438 -0.00065 0.00000 0.01113 0.01036 2.00475 A39 1.92644 -0.00009 0.00000 -0.00513 -0.00505 1.92139 A40 1.92814 0.00006 0.00000 0.01533 0.01512 1.94327 A41 1.83002 -0.00105 0.00000 -0.00741 -0.00763 1.82239 A42 1.72749 0.00138 0.00000 -0.02158 -0.02138 1.70611 A43 1.95653 -0.00157 0.00000 -0.02105 -0.02184 1.93469 A44 1.99518 0.00114 0.00000 0.03482 0.03434 2.02952 A45 2.00401 -0.00025 0.00000 0.00071 0.00078 2.00480 A46 1.92390 -0.00103 0.00000 -0.01026 -0.00948 1.91442 A47 1.64500 0.00228 0.00000 -0.01960 -0.01964 1.62536 A48 1.90908 -0.00052 0.00000 0.00443 0.00392 1.91300 A49 1.88220 0.00056 0.00000 -0.00207 -0.00244 1.87976 A50 2.25571 0.00177 0.00000 0.00941 0.00958 2.26529 A51 2.14435 -0.00230 0.00000 -0.00773 -0.00757 2.13678 A52 1.87904 0.00005 0.00000 -0.00346 -0.00307 1.87597 A53 2.27579 0.00035 0.00000 0.00963 0.00942 2.28521 A54 2.12805 -0.00037 0.00000 -0.00597 -0.00618 2.12187 A55 1.89968 -0.00372 0.00000 0.00028 0.00018 1.89986 D1 -1.03032 0.00188 0.00000 0.08178 0.08154 -0.94878 D2 -1.73749 0.00150 0.00000 0.18019 0.18170 -1.55579 D3 0.96091 0.00319 0.00000 0.08078 0.08048 1.04139 D4 1.11442 -0.00053 0.00000 0.06034 0.05975 1.17416 D5 0.40725 -0.00091 0.00000 0.15875 0.15991 0.56716 D6 3.10565 0.00078 0.00000 0.05934 0.05869 -3.11884 D7 -2.87043 0.00006 0.00000 0.11679 0.11668 -2.75375 D8 2.70559 -0.00032 0.00000 0.21520 0.21684 2.92244 D9 -0.87920 0.00137 0.00000 0.11578 0.11563 -0.76357 D10 -0.34856 0.00062 0.00000 -0.06845 -0.06707 -0.41563 D11 1.87492 0.00008 0.00000 -0.07012 -0.06925 1.80567 D12 -2.43861 0.00007 0.00000 -0.07531 -0.07488 -2.51349 D13 -2.60164 0.00118 0.00000 -0.07498 -0.07404 -2.67568 D14 -0.37815 0.00065 0.00000 -0.07666 -0.07622 -0.45438 D15 1.59151 0.00064 0.00000 -0.08185 -0.08185 1.50965 D16 1.70467 0.00077 0.00000 -0.08429 -0.08357 1.62109 D17 -2.35503 0.00024 0.00000 -0.08596 -0.08576 -2.44079 D18 -0.38538 0.00022 0.00000 -0.09115 -0.09138 -0.47676 D19 -1.29883 0.00101 0.00000 -0.00332 -0.00373 -1.30256 D20 0.95771 0.00092 0.00000 -0.02247 -0.02186 0.93585 D21 2.84630 0.00167 0.00000 -0.01741 -0.01693 2.82937 D22 0.65237 -0.00020 0.00000 -0.08596 -0.08953 0.56284 D23 2.90892 -0.00029 0.00000 -0.10511 -0.10766 2.80125 D24 -1.48568 0.00046 0.00000 -0.10005 -0.10273 -1.58841 D25 2.79601 0.00010 0.00000 0.00593 0.00697 2.80298 D26 -1.23063 0.00000 0.00000 -0.01322 -0.01116 -1.24179 D27 0.65796 0.00076 0.00000 -0.00816 -0.00623 0.65173 D28 -0.62142 -0.00291 0.00000 -0.01568 -0.01594 -0.63736 D29 -2.82706 -0.00109 0.00000 -0.01256 -0.01236 -2.83942 D30 1.22899 -0.00117 0.00000 -0.05205 -0.05232 1.17666 D31 1.46944 -0.00223 0.00000 0.03457 0.03238 1.50182 D32 -0.73619 -0.00041 0.00000 0.03769 0.03596 -0.70023 D33 -2.96333 -0.00049 0.00000 -0.00180 -0.00401 -2.96734 D34 2.08531 -0.00171 0.00000 -0.11268 -0.11032 1.97499 D35 -0.12033 0.00011 0.00000 -0.10957 -0.10674 -0.22707 D36 -2.34747 0.00003 0.00000 -0.14905 -0.14670 -2.49417 D37 1.38063 -0.00106 0.00000 0.02329 0.02433 1.40496 D38 -0.79149 0.00027 0.00000 0.05266 0.05416 -0.73733 D39 -3.07486 -0.00008 0.00000 -0.01599 -0.01567 -3.09053 D40 1.90396 0.00020 0.00000 -0.01779 -0.01736 1.88660 D41 -0.26816 0.00153 0.00000 0.01159 0.01247 -0.25569 D42 -2.55153 0.00117 0.00000 -0.05706 -0.05736 -2.60889 D43 -0.64896 -0.00226 0.00000 0.00572 0.00532 -0.64364 D44 -2.82108 -0.00093 0.00000 0.03509 0.03515 -2.78593 D45 1.17873 -0.00128 0.00000 -0.03356 -0.03468 1.14405 D46 -1.26041 -0.00047 0.00000 -0.00956 -0.00805 -1.26846 D47 0.98806 -0.00054 0.00000 -0.03224 -0.03101 0.95705 D48 -3.12438 -0.00255 0.00000 -0.03945 -0.03975 3.11906 D49 2.74917 0.00041 0.00000 -0.07583 -0.07590 2.67327 D50 -1.28555 0.00033 0.00000 -0.09851 -0.09886 -1.38441 D51 0.88520 -0.00167 0.00000 -0.10571 -0.10760 0.77760 D52 0.88316 0.00072 0.00000 0.01809 0.01907 0.90223 D53 3.13162 0.00065 0.00000 -0.00459 -0.00389 3.12774 D54 -0.98081 -0.00136 0.00000 -0.01180 -0.01263 -0.99344 D55 3.07338 0.00238 0.00000 0.05124 0.05089 3.12427 D56 -0.93389 0.00224 0.00000 0.08732 0.08705 -0.84683 D57 0.99457 0.00352 0.00000 0.06380 0.06335 1.05792 D58 1.21212 -0.00053 0.00000 -0.00657 -0.00599 1.20613 D59 -2.79514 -0.00066 0.00000 0.02952 0.03016 -2.76498 D60 -0.86669 0.00062 0.00000 0.00599 0.00647 -0.86022 D61 0.52700 -0.00086 0.00000 0.03308 0.03325 0.56025 D62 2.80292 -0.00100 0.00000 0.06916 0.06940 2.87232 D63 -1.55181 0.00028 0.00000 0.04564 0.04571 -1.50610 D64 0.10918 -0.00149 0.00000 -0.01626 -0.01814 0.09105 D65 -1.55432 -0.00107 0.00000 0.06464 0.06368 -1.49064 D66 1.66213 -0.00145 0.00000 0.07560 0.07484 1.73697 D67 1.79762 -0.00139 0.00000 -0.11070 -0.11154 1.68608 D68 0.13411 -0.00097 0.00000 -0.02980 -0.02973 0.10438 D69 -2.93263 -0.00135 0.00000 -0.01885 -0.01856 -2.95119 D70 -1.51070 -0.00090 0.00000 -0.06881 -0.06958 -1.58028 D71 3.10898 -0.00048 0.00000 0.01209 0.01224 3.12122 D72 0.04224 -0.00085 0.00000 0.02305 0.02340 0.06565 D73 -1.83884 -0.00132 0.00000 -0.02692 -0.02661 -1.86545 D74 1.25685 -0.00080 0.00000 -0.03689 -0.03672 1.22013 D75 2.95581 0.00107 0.00000 0.00898 0.00913 2.96494 D76 -0.23168 0.00159 0.00000 -0.00099 -0.00098 -0.23266 D77 -0.03235 0.00053 0.00000 -0.02789 -0.02796 -0.06031 D78 3.06334 0.00105 0.00000 -0.03787 -0.03807 3.02527 D79 1.76636 0.00129 0.00000 0.03338 0.03470 1.80106 D80 -1.34863 -0.00040 0.00000 0.02462 0.02572 -1.32290 D81 -0.03823 0.00079 0.00000 -0.01047 -0.01083 -0.04906 D82 3.12997 -0.00090 0.00000 -0.01923 -0.01980 3.11016 D83 -3.10982 0.00033 0.00000 -0.00021 -0.00027 -3.11009 D84 0.05838 -0.00136 0.00000 -0.00897 -0.00925 0.04913 D85 -0.36896 0.00038 0.00000 -0.03885 -0.03761 -0.40657 D86 1.87478 -0.00018 0.00000 -0.01724 -0.01667 1.85811 D87 -2.44558 -0.00001 0.00000 -0.02322 -0.02271 -2.46829 D88 -2.56341 0.00059 0.00000 -0.03294 -0.03222 -2.59563 D89 -0.31967 0.00003 0.00000 -0.01134 -0.01128 -0.33095 D90 1.64316 0.00020 0.00000 -0.01731 -0.01733 1.62584 D91 1.72843 0.00033 0.00000 -0.03947 -0.03874 1.68969 D92 -2.31102 -0.00023 0.00000 -0.01787 -0.01780 -2.32882 D93 -0.34819 -0.00006 0.00000 -0.02384 -0.02385 -0.37203 D94 0.00769 -0.00008 0.00000 0.02135 0.02134 0.02902 D95 -3.09158 -0.00068 0.00000 0.03000 0.03000 -3.06158 D96 0.01769 -0.00057 0.00000 -0.00761 -0.00742 0.01027 D97 3.13541 0.00095 0.00000 0.00054 0.00082 3.13624 Item Value Threshold Converged? Maximum Force 0.017822 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.247668 0.001800 NO RMS Displacement 0.057169 0.001200 NO Predicted change in Energy=-2.817627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399448 -1.321701 0.384039 2 6 0 0.017072 -1.430198 0.375647 3 6 0 -0.877692 1.330588 0.490154 4 6 0 -1.939286 0.502228 0.097843 5 1 0 -1.976648 -1.903683 -0.333396 6 1 0 -1.832252 -1.360868 1.381841 7 1 0 -2.287550 0.611176 -0.931295 8 1 0 -2.783844 0.402856 0.776975 9 6 0 1.366200 -0.266149 -2.181312 10 1 0 0.983480 -1.165626 -2.642160 11 6 0 0.857141 0.999116 -2.227101 12 1 0 -0.077000 1.333493 -2.661067 13 1 0 -0.302092 1.848153 -0.278552 14 1 0 0.527897 -1.608666 -0.566857 15 6 0 -0.083284 0.962736 1.635030 16 1 0 0.738651 1.632557 1.885770 17 1 0 -0.655643 0.688436 2.520819 18 6 0 0.729920 -0.677070 1.345139 19 1 0 1.795706 -0.530976 1.156180 20 1 0 0.581883 -1.000108 2.376764 21 6 0 2.683726 -0.196884 -1.506917 22 6 0 1.866419 1.921099 -1.670177 23 8 0 2.953112 1.145801 -1.238855 24 8 0 3.418837 -1.082466 -1.163052 25 8 0 1.856470 3.101323 -1.544949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420694 0.000000 3 C 2.705204 2.904420 0.000000 4 C 1.923552 2.763835 1.402523 0.000000 5 H 1.089300 2.168375 3.513752 2.444539 0.000000 6 H 1.088330 2.106474 2.991694 2.265223 1.804864 7 H 2.500968 3.344636 2.127386 1.091917 2.603586 8 H 2.246118 3.371391 2.139245 1.088289 2.684141 9 C 3.917146 3.116600 3.836841 4.087932 4.155833 10 H 3.854944 3.179796 4.416609 4.339575 3.825896 11 C 4.158899 3.658084 3.240832 3.670458 4.476910 12 H 4.251070 4.107124 3.251355 3.430844 4.416562 13 H 3.419239 3.358188 1.090916 2.152577 4.108944 14 H 2.168227 1.086787 3.425225 3.314315 2.532643 15 C 2.918205 2.705966 1.441229 2.453519 3.959278 16 H 3.943895 3.490217 2.156732 3.412575 4.980215 17 H 3.026504 3.089162 2.141323 2.748313 4.075620 18 C 2.423525 1.419602 2.710370 3.173508 3.412854 19 H 3.380896 2.140414 3.325067 4.017182 4.281800 20 H 2.828436 2.123313 3.334936 3.715749 3.835035 21 C 4.638238 3.489435 4.359491 4.943304 5.099941 22 C 5.039985 4.340123 3.542016 4.429726 5.584362 23 O 5.259956 4.226431 4.206979 5.112387 5.867004 24 O 5.066221 3.749735 5.197699 5.728052 5.520324 25 O 5.821095 5.254213 3.840935 4.884856 6.419559 6 7 8 9 10 6 H 0.000000 7 H 3.073573 0.000000 8 H 2.093350 1.791059 0.000000 9 C 4.911677 3.960067 5.140223 0.000000 10 H 4.915186 4.096794 5.323847 1.080701 0.000000 11 C 5.082010 3.423257 4.757811 1.364600 2.207792 12 H 5.165810 2.898342 4.473614 2.207226 2.714879 13 H 3.923788 2.428627 3.059757 3.297570 4.040074 14 H 3.070689 3.603783 4.101186 2.260879 2.170420 15 C 2.919269 3.401236 2.888381 4.263289 4.895127 16 H 3.977950 4.258752 3.892243 4.532114 5.328406 17 H 2.623229 3.819186 2.766186 5.206642 5.725436 18 C 2.652104 3.993352 3.719622 3.606878 4.025113 19 H 3.728502 4.725997 4.689148 3.375421 3.935718 20 H 2.635919 4.666169 3.981928 4.682938 5.037685 21 C 5.485786 5.069309 5.955684 1.481716 2.262316 22 C 5.810877 4.417839 5.469786 2.301201 3.354429 23 O 6.004261 5.276832 6.126026 2.323815 3.345356 24 O 5.841911 5.956927 6.666568 2.432395 2.850550 25 O 6.487212 4.873428 5.848552 3.461963 4.491418 11 12 13 14 15 11 C 0.000000 12 H 1.082937 0.000000 13 H 2.421059 2.447840 0.000000 14 H 3.108913 3.661682 3.566735 0.000000 15 C 3.975146 4.312071 2.119820 3.440051 0.000000 16 H 4.163051 4.629088 2.411206 4.070052 1.089545 17 H 4.992773 5.253843 3.050642 4.026311 1.089705 18 C 3.947998 4.554467 3.174614 2.136449 1.853187 19 H 3.829971 4.642699 3.481302 2.395331 2.447667 20 H 5.026752 5.591025 3.993082 3.006353 2.201220 21 C 2.299021 3.360911 3.821801 2.743072 4.344295 22 C 1.476096 2.259208 2.577670 3.932963 3.955275 23 O 2.321905 3.352536 3.465809 3.730997 4.184786 24 O 3.468065 4.505750 4.818317 2.998311 4.927166 25 O 2.425544 2.847674 2.798854 4.990568 4.295168 16 17 18 19 20 16 H 0.000000 17 H 1.799641 0.000000 18 C 2.372074 2.273019 0.000000 19 H 2.516057 3.059137 1.092221 0.000000 20 H 2.682643 2.098429 1.091108 1.784173 0.000000 21 C 4.317464 5.306396 3.490296 2.827063 4.488417 22 C 3.741641 5.044274 4.139353 3.742455 5.153757 23 O 3.860576 5.231390 3.865548 3.144418 4.827043 24 O 4.883652 5.771342 3.699411 2.884013 4.537111 25 O 3.895719 5.353803 4.888556 4.526963 5.816024 21 22 23 24 25 21 C 0.000000 22 C 2.276070 0.000000 23 O 1.395431 1.402864 0.000000 24 O 1.201202 3.418856 2.277678 0.000000 25 O 3.400583 1.186891 2.262827 4.482290 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701626 -0.818931 -0.806211 2 6 0 -1.603479 -1.439852 -0.152832 3 6 0 -1.647940 1.435497 0.254652 4 6 0 -2.491164 1.093062 -0.812485 5 1 0 -2.917233 -1.083413 -1.840686 6 1 0 -3.604100 -0.782120 -0.199049 7 1 0 -2.171785 1.410949 -1.807084 8 1 0 -3.560244 1.253156 -0.686738 9 6 0 1.179580 -0.637715 -1.303638 10 1 0 0.893127 -1.289859 -2.116391 11 6 0 1.134885 0.724963 -1.246686 12 1 0 0.721897 1.415726 -1.971283 13 1 0 -0.632428 1.769274 0.036882 14 1 0 -0.726982 -1.711640 -0.735060 15 6 0 -1.745831 0.703758 1.492439 16 1 0 -1.056288 0.999820 2.282367 17 1 0 -2.759141 0.583899 1.874924 18 6 0 -1.374086 -1.088598 1.203364 19 1 0 -0.387297 -1.329168 1.605013 20 1 0 -2.144390 -1.422302 1.900352 21 6 0 1.870256 -1.116602 -0.083346 22 6 0 1.870711 1.159109 -0.042969 23 8 0 2.289832 0.004226 0.634239 24 8 0 2.029958 -2.236675 0.320162 25 8 0 2.104839 2.244642 0.375976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1059467 0.6191297 0.5104208 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.3132323240 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008967 -0.003975 -0.000568 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.815097117 A.U. after 14 cycles NFock= 14 Conv=0.50D-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 0.011820033 -0.014032023 0.002973163 2 6 -0.014610408 0.005696458 -0.006529300 3 6 0.022599751 -0.003443769 0.008113179 4 6 -0.008876919 0.004191415 -0.003937500 5 1 -0.000098395 0.001507497 -0.001816339 6 1 -0.000750968 -0.002677228 0.000224267 7 1 -0.000375145 0.000452834 -0.000010685 8 1 0.000290375 -0.001033406 0.001518398 9 6 -0.007506042 0.026027745 -0.009413209 10 1 -0.001164535 -0.001264402 0.002980096 11 6 0.006622669 -0.024261711 -0.006895641 12 1 0.001511214 0.000898766 0.000084942 13 1 -0.005292342 0.001340363 -0.001487744 14 1 -0.002769782 -0.004300825 -0.000251801 15 6 -0.008111459 0.005676837 -0.004812602 16 1 0.000472391 -0.000003384 0.000381677 17 1 -0.000996076 0.002046187 0.000650032 18 6 0.003712399 0.002336400 0.012646921 19 1 -0.000819356 -0.000104072 -0.000276412 20 1 0.000772261 -0.000359311 0.000323101 21 6 0.000944638 0.001437446 0.003173396 22 6 0.003379869 -0.020764847 0.004505684 23 8 0.000159484 -0.003261835 -0.000474195 24 8 0.000493392 0.000744837 -0.002113529 25 8 -0.001407049 0.023150026 0.000444101 ------------------------------------------------------------------- Cartesian Forces: Max 0.026027745 RMS 0.007541177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023079923 RMS 0.003147174 Search for a saddle point. Step number 37 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02671 -0.00199 0.00182 0.00435 0.00735 Eigenvalues --- 0.00882 0.01170 0.01464 0.01761 0.02252 Eigenvalues --- 0.02545 0.02649 0.02780 0.03019 0.03358 Eigenvalues --- 0.03787 0.03878 0.04168 0.04433 0.04466 Eigenvalues --- 0.04684 0.04805 0.05280 0.05597 0.05729 Eigenvalues --- 0.05869 0.06133 0.06265 0.06513 0.06795 Eigenvalues --- 0.07084 0.07418 0.07964 0.09357 0.09677 Eigenvalues --- 0.10218 0.10552 0.10846 0.12825 0.14232 Eigenvalues --- 0.14708 0.16715 0.17850 0.21207 0.23118 Eigenvalues --- 0.24052 0.24429 0.25486 0.26328 0.26875 Eigenvalues --- 0.28018 0.28161 0.28231 0.28333 0.28668 Eigenvalues --- 0.28924 0.29178 0.29314 0.29486 0.29576 Eigenvalues --- 0.29671 0.29747 0.32081 0.33374 0.39113 Eigenvalues --- 0.43363 0.49729 0.63863 4.61554 Eigenvectors required to have negative eigenvalues: R9 R5 D24 R27 D70 1 -0.59556 -0.32921 0.18029 -0.16716 -0.15855 D27 D50 D49 D22 D23 1 0.15717 0.15437 0.15009 0.14833 0.14015 RFO step: Lambda0=2.461736897D-03 Lambda=-6.16051138D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.04410952 RMS(Int)= 0.00169033 Iteration 2 RMS(Cart)= 0.00286439 RMS(Int)= 0.00032059 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00032058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68472 -0.01058 0.00000 -0.05778 -0.05753 2.62719 R2 3.63499 0.00545 0.00000 0.04956 0.04956 3.68455 R3 2.05848 0.00044 0.00000 0.00123 0.00123 2.05971 R4 2.05664 0.00060 0.00000 0.00193 0.00193 2.05857 R5 5.88952 0.00669 0.00000 -0.02088 -0.02100 5.86852 R6 2.05373 -0.00038 0.00000 0.00126 0.00126 2.05499 R7 2.68266 0.01191 0.00000 0.05286 0.05273 2.73539 R8 2.65038 0.00774 0.00000 0.04938 0.04930 2.69968 R9 6.12428 0.00246 0.00000 -0.21949 -0.21936 5.90493 R10 2.06153 -0.00111 0.00000 -0.00424 -0.00424 2.05729 R11 2.72353 -0.00765 0.00000 -0.04360 -0.04341 2.68011 R12 2.06342 0.00017 0.00000 -0.00170 -0.00170 2.06172 R13 2.05657 0.00082 0.00000 -0.00175 -0.00175 2.05481 R14 2.04223 0.00019 0.00000 -0.00048 -0.00048 2.04175 R15 2.57872 -0.02080 0.00000 -0.01108 -0.01086 2.56786 R16 2.80004 0.00273 0.00000 0.00095 0.00089 2.80092 R17 2.04646 -0.00106 0.00000 -0.00111 -0.00111 2.04534 R18 2.78942 0.00458 0.00000 0.00242 0.00259 2.79201 R19 2.05894 0.00044 0.00000 0.00370 0.00370 2.06264 R20 2.05924 0.00054 0.00000 0.00151 0.00151 2.06076 R21 3.50202 0.00174 0.00000 0.01410 0.01388 3.51589 R22 2.06400 -0.00076 0.00000 -0.00266 -0.00266 2.06134 R23 2.06190 0.00031 0.00000 -0.00153 -0.00153 2.06036 R24 2.63698 -0.00409 0.00000 0.01251 0.01230 2.64928 R25 2.26994 -0.00085 0.00000 -0.00119 -0.00119 2.26875 R26 2.65103 -0.00165 0.00000 -0.00429 -0.00436 2.64667 R27 2.24290 0.02308 0.00000 -0.00009 -0.00009 2.24281 A1 1.92982 -0.00271 0.00000 -0.03205 -0.03211 1.89771 A2 2.07560 0.00078 0.00000 0.02658 0.02640 2.10199 A3 1.98141 0.00029 0.00000 0.00988 0.00911 1.99052 A4 1.83371 0.00032 0.00000 0.00098 0.00153 1.83525 A5 1.62976 0.00186 0.00000 -0.01804 -0.01810 1.61166 A6 1.95399 -0.00052 0.00000 -0.00183 -0.00219 1.95180 A7 1.99099 0.00073 0.00000 0.01528 0.01523 2.00622 A8 2.07866 -0.00089 0.00000 -0.01074 -0.00986 2.06881 A9 2.04443 0.00129 0.00000 -0.00045 -0.00079 2.04364 A10 0.54785 0.00156 0.00000 -0.02605 -0.02581 0.52204 A11 1.71609 -0.00047 0.00000 -0.02185 -0.02158 1.69451 A12 2.03014 0.00095 0.00000 -0.00944 -0.01080 2.01934 A13 1.68127 -0.00225 0.00000 -0.01123 -0.01193 1.66934 A14 2.07428 -0.00272 0.00000 -0.04157 -0.04189 2.03239 A15 2.08136 0.00080 0.00000 -0.00529 -0.00555 2.07581 A16 0.60109 0.00015 0.00000 -0.02733 -0.02754 0.57355 A17 1.92290 0.00375 0.00000 0.05048 0.05120 1.97410 A18 1.97144 0.00332 0.00000 0.05655 0.05704 2.02848 A19 1.88177 -0.00010 0.00000 -0.00249 -0.00332 1.87845 A20 1.90112 -0.00057 0.00000 0.00844 0.00874 1.90986 A21 1.60917 0.00043 0.00000 -0.02752 -0.02717 1.58200 A22 2.03323 0.00000 0.00000 -0.00659 -0.00644 2.02678 A23 2.05644 -0.00002 0.00000 0.00384 0.00378 2.06021 A24 1.92810 0.00024 0.00000 0.01930 0.01920 1.94731 A25 1.45624 -0.00198 0.00000 -0.04803 -0.04787 1.40837 A26 1.78478 0.00172 0.00000 -0.00920 -0.00913 1.77565 A27 1.59976 -0.00008 0.00000 0.05453 0.05405 1.65381 A28 2.24631 0.00042 0.00000 0.00143 0.00040 2.24672 A29 2.15064 -0.00168 0.00000 -0.00246 -0.00185 2.14880 A30 1.87930 0.00130 0.00000 0.00255 0.00286 1.88217 A31 1.84045 0.00081 0.00000 0.01976 0.01973 1.86018 A32 1.41280 0.00090 0.00000 -0.05414 -0.05439 1.35841 A33 1.55658 -0.00287 0.00000 0.05281 0.05251 1.60909 A34 2.24149 -0.00024 0.00000 -0.00771 -0.00777 2.23371 A35 1.88747 0.00174 0.00000 0.00333 0.00277 1.89025 A36 2.15093 -0.00145 0.00000 0.00370 0.00429 2.15522 A37 2.02831 0.00021 0.00000 0.01813 0.01794 2.04625 A38 2.00475 -0.00014 0.00000 -0.00204 -0.00194 2.00281 A39 1.92139 -0.00149 0.00000 -0.02285 -0.02287 1.89852 A40 1.94327 -0.00044 0.00000 -0.00345 -0.00348 1.93978 A41 1.82239 0.00027 0.00000 -0.00415 -0.00374 1.81866 A42 1.70611 0.00183 0.00000 0.01105 0.01077 1.71689 A43 1.93469 -0.00099 0.00000 -0.00091 -0.00160 1.93309 A44 2.02952 0.00053 0.00000 -0.01117 -0.01091 2.01861 A45 2.00480 -0.00007 0.00000 0.00699 0.00698 2.01178 A46 1.91442 -0.00162 0.00000 -0.00169 -0.00157 1.91285 A47 1.62536 0.00282 0.00000 0.00010 0.00039 1.62576 A48 1.91300 -0.00040 0.00000 0.00892 0.00885 1.92185 A49 1.87976 0.00131 0.00000 -0.00479 -0.00485 1.87491 A50 2.26529 -0.00059 0.00000 -0.00231 -0.00231 2.26298 A51 2.13678 -0.00068 0.00000 0.00671 0.00673 2.14351 A52 1.87597 -0.00042 0.00000 -0.00148 -0.00117 1.87480 A53 2.28521 -0.00195 0.00000 -0.00510 -0.00525 2.27996 A54 2.12187 0.00239 0.00000 0.00658 0.00643 2.12830 A55 1.89986 -0.00384 0.00000 -0.00012 -0.00019 1.89967 D1 -0.94878 0.00035 0.00000 0.05156 0.05124 -0.89755 D2 -1.55579 -0.00169 0.00000 0.07610 0.07602 -1.47977 D3 1.04139 0.00119 0.00000 0.03373 0.03340 1.07479 D4 1.17416 -0.00098 0.00000 0.04547 0.04514 1.21931 D5 0.56716 -0.00302 0.00000 0.07001 0.06993 0.63709 D6 -3.11884 -0.00014 0.00000 0.02763 0.02731 -3.09154 D7 -2.75375 -0.00057 0.00000 0.08550 0.08553 -2.66821 D8 2.92244 -0.00261 0.00000 0.11004 0.11032 3.03275 D9 -0.76357 0.00027 0.00000 0.06767 0.06770 -0.69587 D10 -0.41563 0.00000 0.00000 -0.04784 -0.04768 -0.46331 D11 1.80567 -0.00045 0.00000 -0.05215 -0.05218 1.75349 D12 -2.51349 -0.00013 0.00000 -0.04055 -0.04060 -2.55409 D13 -2.67568 0.00058 0.00000 -0.06079 -0.06073 -2.73641 D14 -0.45438 0.00013 0.00000 -0.06510 -0.06524 -0.51961 D15 1.50965 0.00045 0.00000 -0.05350 -0.05366 1.45600 D16 1.62109 0.00047 0.00000 -0.05327 -0.05297 1.56813 D17 -2.44079 0.00002 0.00000 -0.05758 -0.05747 -2.49826 D18 -0.47676 0.00034 0.00000 -0.04598 -0.04589 -0.52265 D19 -1.30256 0.00186 0.00000 0.02735 0.02672 -1.27584 D20 0.93585 0.00196 0.00000 0.01965 0.01953 0.95538 D21 2.82937 0.00346 0.00000 0.03434 0.03446 2.86383 D22 0.56284 -0.00105 0.00000 -0.01658 -0.01741 0.54544 D23 2.80125 -0.00094 0.00000 -0.02428 -0.02459 2.77666 D24 -1.58841 0.00055 0.00000 -0.00959 -0.00966 -1.59807 D25 2.80298 0.00027 0.00000 0.03453 0.03434 2.83733 D26 -1.24179 0.00037 0.00000 0.02683 0.02715 -1.21464 D27 0.65173 0.00187 0.00000 0.04152 0.04209 0.69382 D28 -0.63736 -0.00456 0.00000 -0.01093 -0.01116 -0.64852 D29 -2.83942 -0.00187 0.00000 0.00153 0.00136 -2.83805 D30 1.17666 -0.00173 0.00000 -0.00778 -0.00805 1.16861 D31 1.50182 -0.00335 0.00000 -0.00769 -0.00788 1.49394 D32 -0.70023 -0.00066 0.00000 0.00478 0.00464 -0.69559 D33 -2.96734 -0.00053 0.00000 -0.00453 -0.00478 -2.97211 D34 1.97499 -0.00233 0.00000 -0.05263 -0.05240 1.92259 D35 -0.22707 0.00036 0.00000 -0.04017 -0.03987 -0.26694 D36 -2.49417 0.00049 0.00000 -0.04948 -0.04929 -2.54346 D37 1.40496 -0.00037 0.00000 0.04723 0.04745 1.45241 D38 -0.73733 0.00046 0.00000 0.04272 0.04310 -0.69423 D39 -3.09053 0.00007 0.00000 0.01397 0.01414 -3.07639 D40 1.88660 -0.00015 0.00000 0.03179 0.03139 1.91799 D41 -0.25569 0.00069 0.00000 0.02727 0.02704 -0.22865 D42 -2.60889 0.00030 0.00000 -0.00148 -0.00192 -2.61081 D43 -0.64364 -0.00374 0.00000 -0.00439 -0.00444 -0.64809 D44 -2.78593 -0.00290 0.00000 -0.00890 -0.00880 -2.79473 D45 1.14405 -0.00329 0.00000 -0.03765 -0.03776 1.10629 D46 -1.26846 -0.00050 0.00000 0.01123 0.01181 -1.25665 D47 0.95705 -0.00054 0.00000 -0.00878 -0.00852 0.94852 D48 3.11906 -0.00154 0.00000 -0.00893 -0.00951 3.10955 D49 2.67327 0.00126 0.00000 0.04544 0.04590 2.71917 D50 -1.38441 0.00123 0.00000 0.02542 0.02557 -1.35884 D51 0.77760 0.00022 0.00000 0.02527 0.02458 0.80218 D52 0.90223 0.00069 0.00000 0.01886 0.01936 0.92159 D53 3.12774 0.00065 0.00000 -0.00115 -0.00097 3.12676 D54 -0.99344 -0.00036 0.00000 -0.00130 -0.00196 -0.99540 D55 3.12427 0.00029 0.00000 0.02205 0.02185 -3.13706 D56 -0.84683 -0.00032 0.00000 0.03404 0.03391 -0.81292 D57 1.05792 0.00093 0.00000 0.03242 0.03209 1.09001 D58 1.20613 -0.00002 0.00000 0.00289 0.00296 1.20909 D59 -2.76498 -0.00063 0.00000 0.01488 0.01502 -2.74996 D60 -0.86022 0.00061 0.00000 0.01326 0.01320 -0.84702 D61 0.56025 -0.00115 0.00000 0.01895 0.01855 0.57879 D62 2.87232 -0.00177 0.00000 0.03094 0.03061 2.90293 D63 -1.50610 -0.00052 0.00000 0.02932 0.02879 -1.47732 D64 0.09105 0.00210 0.00000 -0.00105 -0.00160 0.08945 D65 -1.49064 0.00034 0.00000 0.05621 0.05588 -1.43476 D66 1.73697 -0.00024 0.00000 0.06468 0.06430 1.80127 D67 1.68608 0.00101 0.00000 -0.07073 -0.07094 1.61513 D68 0.10438 -0.00075 0.00000 -0.01346 -0.01346 0.09092 D69 -2.95119 -0.00133 0.00000 -0.00500 -0.00504 -2.95623 D70 -1.58028 0.00127 0.00000 -0.05739 -0.05755 -1.63782 D71 3.12122 -0.00049 0.00000 -0.00012 -0.00007 3.12115 D72 0.06565 -0.00107 0.00000 0.00834 0.00836 0.07400 D73 -1.86545 -0.00125 0.00000 -0.01147 -0.01188 -1.87733 D74 1.22013 -0.00049 0.00000 -0.01940 -0.01973 1.20040 D75 2.96494 0.00109 0.00000 0.01009 0.01004 2.97498 D76 -0.23266 0.00185 0.00000 0.00216 0.00219 -0.23047 D77 -0.06031 0.00068 0.00000 -0.00267 -0.00260 -0.06291 D78 3.02527 0.00144 0.00000 -0.01060 -0.01045 3.01482 D79 1.80106 0.00086 0.00000 0.02799 0.02849 1.82955 D80 -1.32290 -0.00037 0.00000 0.02771 0.02814 -1.29476 D81 -0.04906 0.00084 0.00000 -0.01092 -0.01102 -0.06008 D82 3.11016 -0.00039 0.00000 -0.01120 -0.01137 3.09880 D83 -3.11009 0.00023 0.00000 -0.00230 -0.00234 -3.11243 D84 0.04913 -0.00099 0.00000 -0.00259 -0.00269 0.04644 D85 -0.40657 0.00016 0.00000 -0.05029 -0.05029 -0.45687 D86 1.85811 -0.00119 0.00000 -0.06715 -0.06716 1.79095 D87 -2.46829 -0.00081 0.00000 -0.05780 -0.05775 -2.52604 D88 -2.59563 0.00059 0.00000 -0.05645 -0.05661 -2.65224 D89 -0.33095 -0.00076 0.00000 -0.07331 -0.07347 -0.40442 D90 1.62584 -0.00037 0.00000 -0.06397 -0.06406 1.56177 D91 1.68969 0.00036 0.00000 -0.05548 -0.05559 1.63410 D92 -2.32882 -0.00099 0.00000 -0.07234 -0.07245 -2.40127 D93 -0.37203 -0.00060 0.00000 -0.06300 -0.06304 -0.43508 D94 0.02902 -0.00034 0.00000 -0.00432 -0.00448 0.02454 D95 -3.06158 -0.00104 0.00000 0.00320 0.00303 -3.05855 D96 0.01027 -0.00052 0.00000 0.00900 0.00913 0.01941 D97 3.13624 0.00052 0.00000 0.00912 0.00931 -3.13764 Item Value Threshold Converged? Maximum Force 0.023080 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.245754 0.001800 NO RMS Displacement 0.044958 0.001200 NO Predicted change in Energy=-2.130499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392973 -1.360513 0.402486 2 6 0 -0.005790 -1.449668 0.378638 3 6 0 -0.829956 1.324292 0.468922 4 6 0 -1.907854 0.486388 0.048232 5 1 0 -1.996578 -1.960205 -0.278704 6 1 0 -1.818942 -1.333998 1.404748 7 1 0 -2.213694 0.584216 -0.994461 8 1 0 -2.765765 0.386789 0.708854 9 6 0 1.340777 -0.247713 -2.148439 10 1 0 0.920261 -1.142823 -2.583542 11 6 0 0.840809 1.015807 -2.153571 12 1 0 -0.116294 1.351908 -2.531020 13 1 0 -0.264786 1.819454 -0.318860 14 1 0 0.489655 -1.584678 -0.579933 15 6 0 -0.103888 0.974290 1.635872 16 1 0 0.711087 1.636104 1.934521 17 1 0 -0.720698 0.698855 2.491959 18 6 0 0.721847 -0.669468 1.356955 19 1 0 1.780871 -0.515723 1.145513 20 1 0 0.587721 -0.980487 2.393307 21 6 0 2.697008 -0.196992 -1.552673 22 6 0 1.889837 1.931905 -1.660406 23 8 0 2.991317 1.148849 -1.292806 24 8 0 3.436602 -1.094190 -1.253660 25 8 0 1.891200 3.112770 -1.541422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390249 0.000000 3 C 2.744008 2.895212 0.000000 4 C 1.949780 2.734105 1.428610 0.000000 5 H 1.089950 2.157773 3.564811 2.469935 0.000000 6 H 1.089350 2.086577 2.986699 2.271970 1.804910 7 H 2.531208 3.301048 2.145678 1.091016 2.652080 8 H 2.243097 3.331528 2.164218 1.087361 2.659944 9 C 3.901144 3.105488 3.746179 3.989720 4.191238 10 H 3.783491 3.118691 4.297378 4.192708 3.806356 11 C 4.143682 3.634196 3.124754 3.561371 4.519131 12 H 4.194352 4.040686 3.083784 3.257507 4.424759 13 H 3.450411 3.352722 1.088670 2.147439 4.157709 14 H 2.135341 1.087452 3.362080 3.229854 2.532412 15 C 2.938415 2.732368 1.418255 2.452130 3.982354 16 H 3.969120 3.529401 2.149423 3.426191 5.016299 17 H 3.009792 3.097317 2.120327 2.725121 4.046609 18 C 2.420953 1.447505 2.678017 3.156594 3.425087 19 H 3.367349 2.156967 3.264942 3.976800 4.287662 20 H 2.833890 2.152040 3.320402 3.725452 3.844228 21 C 4.680210 3.550250 4.340579 4.922871 5.173168 22 C 5.086490 4.380198 3.507208 4.408108 5.671142 23 O 5.328499 4.304493 4.211483 5.122412 5.964371 24 O 5.112586 3.826332 5.198063 5.723317 5.587483 25 O 5.880036 5.301041 3.826855 4.884433 6.514933 6 7 8 9 10 6 H 0.000000 7 H 3.097027 0.000000 8 H 2.083711 1.801400 0.000000 9 C 4.877395 3.828581 5.042857 0.000000 10 H 4.842132 3.915292 5.173623 1.080449 0.000000 11 C 5.025684 3.295420 4.647205 1.358852 2.202469 12 H 5.059977 2.710987 4.295106 2.197319 2.702016 13 H 3.915417 2.404265 3.060004 3.193489 3.912570 14 H 3.054737 3.490562 4.018136 2.229820 2.096452 15 C 2.884965 3.394420 2.879255 4.231000 4.830580 16 H 3.937412 4.270802 3.892499 4.540467 5.308397 17 H 2.553558 3.794378 2.731144 5.165168 5.643159 18 C 2.626689 3.964628 3.701237 3.584513 3.973783 19 H 3.700734 4.663249 4.655867 3.334011 3.878112 20 H 2.625689 4.666175 3.994082 4.661706 4.990588 21 C 5.516605 5.003686 5.941144 1.482185 2.261441 22 C 5.815182 4.370208 5.447514 2.300082 3.353536 23 O 6.048134 5.244040 6.142586 2.325248 3.347691 24 O 5.894521 5.900006 6.671890 2.430974 2.846563 25 O 6.497601 4.852103 5.846540 3.458942 4.487628 11 12 13 14 15 11 C 0.000000 12 H 1.082348 0.000000 13 H 2.287870 2.265899 0.000000 14 H 3.059766 3.577353 3.496492 0.000000 15 C 3.905644 4.183985 2.135689 3.436627 0.000000 16 H 4.136918 4.550426 2.462453 4.092059 1.091501 17 H 4.911182 5.101186 3.060115 4.014474 1.090506 18 C 3.895907 4.461478 3.158565 2.154776 1.860530 19 H 3.756761 4.539182 3.432514 2.405632 2.452123 20 H 4.972257 5.494060 3.990274 3.035592 2.207529 21 C 2.297267 3.357220 3.789534 2.782859 4.402697 22 C 1.477466 2.262504 2.540628 3.936279 3.969561 23 O 2.320194 3.351365 3.464172 3.773417 4.264729 24 O 3.464111 4.498679 4.802441 3.062513 5.016281 25 O 2.423902 2.847801 2.795639 4.995479 4.318410 16 17 18 19 20 16 H 0.000000 17 H 1.799772 0.000000 18 C 2.376838 2.289428 0.000000 19 H 2.529294 3.089654 1.090815 0.000000 20 H 2.659371 2.131169 1.090297 1.787905 0.000000 21 C 4.411875 5.370503 3.548299 2.867246 4.542434 22 C 3.794793 5.057415 4.151603 3.725042 5.158500 23 O 3.981520 5.320338 3.934209 3.190827 4.888637 24 O 5.004741 5.876037 3.790197 2.971884 4.629192 25 O 3.956689 5.377467 4.906455 4.516387 5.825453 21 22 23 24 25 21 C 0.000000 22 C 2.279327 0.000000 23 O 1.401941 1.400558 0.000000 24 O 1.200571 3.422743 2.287146 0.000000 25 O 3.406462 1.186846 2.264741 4.491056 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736689 -0.856488 -0.763476 2 6 0 -1.650937 -1.438064 -0.118723 3 6 0 -1.599309 1.436007 0.226683 4 6 0 -2.448171 1.069293 -0.862299 5 1 0 -3.002925 -1.157040 -1.776776 6 1 0 -3.616295 -0.737354 -0.131984 7 1 0 -2.091282 1.332063 -1.859244 8 1 0 -3.516074 1.246851 -0.760267 9 6 0 1.126731 -0.655518 -1.265996 10 1 0 0.790053 -1.311578 -2.055681 11 6 0 1.077134 0.701227 -1.208878 12 1 0 0.618681 1.381331 -1.915105 13 1 0 -0.585747 1.739696 -0.029574 14 1 0 -0.769817 -1.685816 -0.705918 15 6 0 -1.760544 0.779693 1.473561 16 1 0 -1.100399 1.084441 2.287632 17 1 0 -2.792786 0.695138 1.814926 18 6 0 -1.400685 -1.031695 1.247845 19 1 0 -0.405549 -1.257813 1.633140 20 1 0 -2.159841 -1.333978 1.969687 21 6 0 1.885962 -1.132250 -0.085670 22 6 0 1.884620 1.146865 -0.054634 23 8 0 2.341335 -0.000776 0.605589 24 8 0 2.063188 -2.251671 0.310386 25 8 0 2.140891 2.238652 0.333861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1133248 0.6155267 0.5063137 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 791.1487599193 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010626 -0.002641 0.003327 Ang= 1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.814230670 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0091 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 -0.007311409 -0.011681085 0.006498243 2 6 0.013789546 0.014540442 0.005723529 3 6 -0.010011053 -0.012713288 -0.010910492 4 6 0.006404244 0.017889718 0.003373308 5 1 0.000582695 0.002920122 -0.002960438 6 1 -0.000885578 -0.003682963 -0.000078391 7 1 -0.001229892 0.000044604 0.000049570 8 1 -0.000178477 0.000230978 0.000775465 9 6 -0.004892819 0.021260091 -0.009011281 10 1 -0.000596520 -0.001067985 0.002267222 11 6 0.004727506 -0.020618022 -0.009329209 12 1 0.001608762 0.001555080 -0.000629551 13 1 -0.001947696 0.002840837 0.002635018 14 1 -0.001180108 -0.006707397 0.001846924 15 6 0.002628210 0.000573086 0.003663495 16 1 -0.000129329 -0.000751708 -0.000512518 17 1 -0.000268024 0.001175119 0.000414286 18 6 -0.005540641 -0.005530054 0.000505943 19 1 -0.000104767 0.000389857 0.000054567 20 1 0.000863935 -0.001902268 -0.000130921 21 6 -0.000827092 0.002752404 0.003860695 22 6 0.002842834 -0.021309075 0.003909015 23 8 0.001230895 -0.005448024 -0.000701030 24 8 0.001066495 0.002349523 -0.002156051 25 8 -0.000641717 0.022890010 0.000842602 ------------------------------------------------------------------- Cartesian Forces: Max 0.022890010 RMS 0.007103164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022858950 RMS 0.002906121 Search for a saddle point. Step number 38 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02420 -0.00591 0.00414 0.00440 0.00778 Eigenvalues --- 0.00893 0.01174 0.01459 0.01745 0.02246 Eigenvalues --- 0.02528 0.02630 0.02834 0.03028 0.03370 Eigenvalues --- 0.03809 0.03877 0.04155 0.04404 0.04460 Eigenvalues --- 0.04688 0.04798 0.05329 0.05590 0.05726 Eigenvalues --- 0.05889 0.06111 0.06234 0.06492 0.06798 Eigenvalues --- 0.07098 0.07390 0.07941 0.09356 0.09686 Eigenvalues --- 0.10226 0.10538 0.10828 0.12802 0.14240 Eigenvalues --- 0.15965 0.16742 0.17785 0.21245 0.23147 Eigenvalues --- 0.24249 0.24594 0.25495 0.26779 0.27201 Eigenvalues --- 0.28017 0.28109 0.28266 0.28356 0.28667 Eigenvalues --- 0.28925 0.29178 0.29311 0.29539 0.29550 Eigenvalues --- 0.29733 0.29894 0.32093 0.33380 0.39204 Eigenvalues --- 0.43405 0.49860 0.63864 4.61858 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D22 D23 1 -0.54233 -0.31847 0.19527 0.16312 0.15830 D50 R27 D27 D49 D70 1 0.15826 -0.15339 0.15120 0.14527 -0.14415 RFO step: Lambda0=2.002186684D-03 Lambda=-6.03263409D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.06602332 RMS(Int)= 0.00202868 Iteration 2 RMS(Cart)= 0.00264534 RMS(Int)= 0.00054736 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00054736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62719 0.00792 0.00000 0.06042 0.06041 2.68760 R2 3.68455 0.00808 0.00000 0.01868 0.01924 3.70379 R3 2.05971 -0.00008 0.00000 -0.00342 -0.00342 2.05628 R4 2.05857 0.00018 0.00000 -0.00209 -0.00209 2.05649 R5 5.86852 0.00704 0.00000 0.05310 0.05301 5.92153 R6 2.05499 -0.00133 0.00000 -0.00338 -0.00338 2.05161 R7 2.73539 -0.00670 0.00000 -0.04477 -0.04485 2.69054 R8 2.69968 -0.01251 0.00000 -0.07537 -0.07487 2.62481 R9 5.90493 0.00551 0.00000 -0.20742 -0.20751 5.69741 R10 2.05729 -0.00163 0.00000 -0.00726 -0.00726 2.05003 R11 2.68011 0.00559 0.00000 0.04258 0.04248 2.72259 R12 2.06172 0.00030 0.00000 0.00324 0.00324 2.06496 R13 2.05481 0.00059 0.00000 0.00253 0.00253 2.05735 R14 2.04175 0.00020 0.00000 -0.00010 -0.00010 2.04165 R15 2.56786 -0.01619 0.00000 -0.00325 -0.00352 2.56434 R16 2.80092 0.00207 0.00000 -0.00626 -0.00640 2.79453 R17 2.04534 -0.00072 0.00000 -0.00287 -0.00287 2.04247 R18 2.79201 0.00466 0.00000 0.01375 0.01394 2.80594 R19 2.06264 -0.00069 0.00000 -0.00393 -0.00393 2.05870 R20 2.06076 0.00018 0.00000 0.00077 0.00077 2.06153 R21 3.51589 0.00081 0.00000 -0.02840 -0.02866 3.48724 R22 2.06134 -0.00006 0.00000 0.00397 0.00397 2.06531 R23 2.06036 0.00031 0.00000 0.00196 0.00196 2.06232 R24 2.64928 -0.00626 0.00000 -0.01231 -0.01248 2.63681 R25 2.26875 -0.00164 0.00000 0.00765 0.00765 2.27640 R26 2.64667 -0.00103 0.00000 -0.00636 -0.00633 2.64035 R27 2.24281 0.02286 0.00000 0.01677 0.01677 2.25958 A1 1.89771 -0.00305 0.00000 -0.00831 -0.00970 1.88800 A2 2.10199 0.00144 0.00000 0.00593 0.00637 2.10836 A3 1.99052 -0.00028 0.00000 -0.00487 -0.00495 1.98557 A4 1.83525 -0.00059 0.00000 -0.00155 -0.00077 1.83448 A5 1.61166 0.00295 0.00000 -0.00215 -0.00194 1.60971 A6 1.95180 -0.00045 0.00000 0.00748 0.00733 1.95913 A7 2.00622 -0.00100 0.00000 -0.02473 -0.02489 1.98133 A8 2.06881 -0.00100 0.00000 -0.03189 -0.03268 2.03613 A9 2.04364 -0.00016 0.00000 -0.01506 -0.01586 2.02777 A10 0.52204 0.00180 0.00000 0.07466 0.07535 0.59739 A11 1.69451 0.00168 0.00000 -0.00253 -0.00305 1.69146 A12 2.01934 0.00248 0.00000 0.06076 0.06198 2.08132 A13 1.66934 0.00206 0.00000 0.01139 0.01078 1.68011 A14 2.03239 0.00169 0.00000 0.02108 0.02057 2.05296 A15 2.07581 0.00024 0.00000 -0.00249 -0.00286 2.07294 A16 0.57355 0.00073 0.00000 0.02406 0.02434 0.59789 A17 1.97410 -0.00095 0.00000 0.02006 0.02002 1.99412 A18 2.02848 -0.00071 0.00000 0.01190 0.01107 2.03956 A19 1.87845 0.00016 0.00000 -0.02187 -0.02265 1.85580 A20 1.90986 0.00039 0.00000 0.00748 0.00788 1.91773 A21 1.58200 -0.00036 0.00000 -0.00887 -0.00837 1.57362 A22 2.02678 -0.00047 0.00000 0.00878 0.00880 2.03558 A23 2.06021 0.00048 0.00000 0.01407 0.01406 2.07427 A24 1.94731 -0.00012 0.00000 -0.00584 -0.00605 1.94126 A25 1.40837 -0.00009 0.00000 0.02034 0.02131 1.42968 A26 1.77565 0.00180 0.00000 -0.02605 -0.02763 1.74802 A27 1.65381 -0.00216 0.00000 -0.01549 -0.01506 1.63875 A28 2.24672 -0.00008 0.00000 0.00263 0.00186 2.24858 A29 2.14880 -0.00125 0.00000 -0.01092 -0.01093 2.13786 A30 1.88217 0.00134 0.00000 0.01008 0.01073 1.89290 A31 1.86018 0.00043 0.00000 0.03722 0.03564 1.89582 A32 1.35841 -0.00027 0.00000 -0.06066 -0.06005 1.29836 A33 1.60909 -0.00082 0.00000 0.05338 0.05428 1.66337 A34 2.23371 0.00126 0.00000 0.00730 0.00703 2.24074 A35 1.89025 -0.00013 0.00000 -0.01699 -0.01760 1.87264 A36 2.15522 -0.00108 0.00000 0.00804 0.00880 2.16402 A37 2.04625 0.00046 0.00000 0.01018 0.01034 2.05660 A38 2.00281 -0.00080 0.00000 -0.02237 -0.02209 1.98072 A39 1.89852 0.00047 0.00000 0.00080 -0.00041 1.89811 A40 1.93978 -0.00002 0.00000 0.00500 0.00484 1.94463 A41 1.81866 -0.00119 0.00000 0.00520 0.00542 1.82407 A42 1.71689 0.00120 0.00000 0.00268 0.00320 1.72009 A43 1.93309 -0.00079 0.00000 -0.01462 -0.01504 1.91805 A44 2.01861 0.00009 0.00000 -0.00656 -0.00642 2.01219 A45 2.01178 -0.00019 0.00000 0.00902 0.00910 2.02088 A46 1.91285 -0.00072 0.00000 0.00208 0.00175 1.91460 A47 1.62576 0.00223 0.00000 0.02577 0.02623 1.65199 A48 1.92185 -0.00031 0.00000 -0.00992 -0.01005 1.91180 A49 1.87491 0.00190 0.00000 0.00063 0.00030 1.87521 A50 2.26298 0.00086 0.00000 0.00632 0.00629 2.26928 A51 2.14351 -0.00269 0.00000 -0.00528 -0.00533 2.13818 A52 1.87480 0.00025 0.00000 0.00637 0.00661 1.88140 A53 2.27996 -0.00141 0.00000 -0.00979 -0.00992 2.27004 A54 2.12830 0.00117 0.00000 0.00328 0.00313 2.13143 A55 1.89967 -0.00328 0.00000 -0.00135 -0.00142 1.89825 D1 -0.89755 0.00074 0.00000 0.07132 0.07090 -0.82665 D2 -1.47977 -0.00101 0.00000 -0.00606 -0.00610 -1.48587 D3 1.07479 0.00212 0.00000 0.03843 0.03795 1.11274 D4 1.21931 -0.00171 0.00000 0.06623 0.06593 1.28524 D5 0.63709 -0.00346 0.00000 -0.01115 -0.01107 0.62602 D6 -3.09154 -0.00034 0.00000 0.03334 0.03298 -3.05856 D7 -2.66821 -0.00101 0.00000 0.08033 0.08032 -2.58789 D8 3.03275 -0.00276 0.00000 0.00296 0.00332 3.03607 D9 -0.69587 0.00036 0.00000 0.04745 0.04737 -0.64850 D10 -0.46331 0.00081 0.00000 -0.06774 -0.06730 -0.53061 D11 1.75349 0.00059 0.00000 -0.06670 -0.06655 1.68693 D12 -2.55409 0.00039 0.00000 -0.07520 -0.07506 -2.62915 D13 -2.73641 0.00139 0.00000 -0.06870 -0.06845 -2.80486 D14 -0.51961 0.00117 0.00000 -0.06766 -0.06770 -0.58731 D15 1.45600 0.00097 0.00000 -0.07615 -0.07621 1.37979 D16 1.56813 0.00103 0.00000 -0.07562 -0.07540 1.49272 D17 -2.49826 0.00082 0.00000 -0.07458 -0.07465 -2.57291 D18 -0.52265 0.00062 0.00000 -0.08307 -0.08317 -0.60582 D19 -1.27584 0.00016 0.00000 0.03823 0.03719 -1.23865 D20 0.95538 -0.00001 0.00000 0.04488 0.04296 0.99834 D21 2.86383 0.00112 0.00000 0.04724 0.04642 2.91025 D22 0.54544 -0.00011 0.00000 0.01833 0.01902 0.56446 D23 2.77666 -0.00028 0.00000 0.02498 0.02479 2.80145 D24 -1.59807 0.00085 0.00000 0.02734 0.02824 -1.56983 D25 2.83733 -0.00027 0.00000 0.06949 0.06892 2.90624 D26 -1.21464 -0.00044 0.00000 0.07614 0.07469 -1.13995 D27 0.69382 0.00070 0.00000 0.07850 0.07814 0.77196 D28 -0.64852 -0.00213 0.00000 0.04564 0.04534 -0.60318 D29 -2.83805 -0.00054 0.00000 0.06065 0.06065 -2.77740 D30 1.16861 0.00002 0.00000 0.07310 0.07308 1.24169 D31 1.49394 -0.00228 0.00000 0.00654 0.00608 1.50002 D32 -0.69559 -0.00068 0.00000 0.02156 0.02139 -0.67420 D33 -2.97211 -0.00012 0.00000 0.03400 0.03382 -2.93830 D34 1.92259 -0.00024 0.00000 0.05866 0.05812 1.98071 D35 -0.26694 0.00136 0.00000 0.07368 0.07343 -0.19351 D36 -2.54346 0.00192 0.00000 0.08612 0.08585 -2.45761 D37 1.45241 -0.00004 0.00000 0.07045 0.07015 1.52256 D38 -0.69423 -0.00036 0.00000 0.07181 0.07167 -0.62256 D39 -3.07639 -0.00017 0.00000 0.05252 0.05206 -3.02433 D40 1.91799 0.00152 0.00000 0.09724 0.09731 2.01530 D41 -0.22865 0.00121 0.00000 0.09860 0.09883 -0.12982 D42 -2.61081 0.00139 0.00000 0.07931 0.07922 -2.53159 D43 -0.64809 -0.00042 0.00000 0.03903 0.03921 -0.60887 D44 -2.79473 -0.00073 0.00000 0.04039 0.04073 -2.75399 D45 1.10629 -0.00055 0.00000 0.02111 0.02113 1.12742 D46 -1.25665 -0.00173 0.00000 0.04640 0.04805 -1.20860 D47 0.94852 -0.00049 0.00000 0.03942 0.04004 0.98856 D48 3.10955 -0.00139 0.00000 0.04116 0.04058 -3.13306 D49 2.71917 -0.00047 0.00000 0.05256 0.05371 2.77288 D50 -1.35884 0.00077 0.00000 0.04558 0.04569 -1.31315 D51 0.80218 -0.00013 0.00000 0.04732 0.04623 0.84841 D52 0.92159 -0.00063 0.00000 0.05856 0.05999 0.98158 D53 3.12676 0.00060 0.00000 0.05158 0.05198 -3.10445 D54 -0.99540 -0.00029 0.00000 0.05332 0.05251 -0.94288 D55 -3.13706 0.00174 0.00000 0.06877 0.06836 -3.06870 D56 -0.81292 0.00131 0.00000 0.06257 0.06237 -0.75055 D57 1.09001 0.00264 0.00000 0.05471 0.05470 1.14471 D58 1.20909 -0.00043 0.00000 0.04019 0.04056 1.24965 D59 -2.74996 -0.00086 0.00000 0.03399 0.03457 -2.71538 D60 -0.84702 0.00047 0.00000 0.02614 0.02690 -0.82012 D61 0.57879 -0.00096 0.00000 0.00773 0.00760 0.58639 D62 2.90293 -0.00140 0.00000 0.00153 0.00161 2.90455 D63 -1.47732 -0.00007 0.00000 -0.00633 -0.00605 -1.48337 D64 0.08945 -0.00157 0.00000 -0.07544 -0.07594 0.01350 D65 -1.43476 -0.00188 0.00000 -0.02734 -0.02708 -1.46184 D66 1.80127 -0.00236 0.00000 -0.00813 -0.00838 1.79290 D67 1.61513 -0.00026 0.00000 -0.06935 -0.07010 1.54503 D68 0.09092 -0.00057 0.00000 -0.02126 -0.02123 0.06969 D69 -2.95623 -0.00106 0.00000 -0.00204 -0.00253 -2.95876 D70 -1.63782 -0.00023 0.00000 -0.05196 -0.05235 -1.69018 D71 3.12115 -0.00053 0.00000 -0.00386 -0.00349 3.11766 D72 0.07400 -0.00102 0.00000 0.01535 0.01521 0.08921 D73 -1.87733 -0.00091 0.00000 0.01793 0.01925 -1.85808 D74 1.20040 0.00015 0.00000 0.04755 0.04875 1.24916 D75 2.97498 0.00058 0.00000 0.00359 0.00344 2.97842 D76 -0.23047 0.00164 0.00000 0.03321 0.03294 -0.19753 D77 -0.06291 0.00047 0.00000 -0.01356 -0.01382 -0.07673 D78 3.01482 0.00153 0.00000 0.01606 0.01568 3.03050 D79 1.82955 0.00103 0.00000 0.04372 0.04234 1.87189 D80 -1.29476 -0.00021 0.00000 0.05318 0.05197 -1.24279 D81 -0.06008 0.00089 0.00000 -0.01261 -0.01224 -0.07232 D82 3.09880 -0.00035 0.00000 -0.00315 -0.00261 3.09619 D83 -3.11243 0.00028 0.00000 0.00551 0.00546 -3.10697 D84 0.04644 -0.00096 0.00000 0.01497 0.01510 0.06154 D85 -0.45687 0.00103 0.00000 -0.07266 -0.07283 -0.52969 D86 1.79095 0.00000 0.00000 -0.09080 -0.09109 1.69986 D87 -2.52604 0.00042 0.00000 -0.09056 -0.09071 -2.61675 D88 -2.65224 0.00094 0.00000 -0.08839 -0.08829 -2.74053 D89 -0.40442 -0.00009 0.00000 -0.10652 -0.10655 -0.51097 D90 1.56177 0.00033 0.00000 -0.10629 -0.10617 1.45560 D91 1.63410 0.00088 0.00000 -0.09608 -0.09611 1.53798 D92 -2.40127 -0.00015 0.00000 -0.11422 -0.11438 -2.51565 D93 -0.43508 0.00027 0.00000 -0.11399 -0.11400 -0.54907 D94 0.02454 -0.00011 0.00000 0.00472 0.00501 0.02956 D95 -3.05855 -0.00123 0.00000 -0.02290 -0.02228 -3.08083 D96 0.01941 -0.00065 0.00000 0.00461 0.00426 0.02367 D97 -3.13764 0.00043 0.00000 -0.00401 -0.00461 3.14094 Item Value Threshold Converged? Maximum Force 0.022859 0.000450 NO RMS Force 0.002906 0.000300 NO Maximum Displacement 0.274725 0.001800 NO RMS Displacement 0.066246 0.001200 NO Predicted change in Energy=-2.620248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379007 -1.352326 0.463802 2 6 0 0.039715 -1.445221 0.427753 3 6 0 -0.846933 1.296336 0.408424 4 6 0 -1.884289 0.478366 -0.020654 5 1 0 -1.995419 -1.992310 -0.164292 6 1 0 -1.786076 -1.244463 1.467266 7 1 0 -2.137798 0.525174 -1.082537 8 1 0 -2.778628 0.397715 0.594914 9 6 0 1.307911 -0.218487 -2.161818 10 1 0 0.857923 -1.091527 -2.611891 11 6 0 0.823249 1.046916 -2.089206 12 1 0 -0.137492 1.417497 -2.417600 13 1 0 -0.280191 1.828625 -0.348099 14 1 0 0.489777 -1.655428 -0.537607 15 6 0 -0.150809 0.954158 1.622524 16 1 0 0.613101 1.642585 1.982167 17 1 0 -0.813504 0.637657 2.429217 18 6 0 0.746142 -0.637647 1.363653 19 1 0 1.790143 -0.435419 1.111409 20 1 0 0.676559 -0.949182 2.407260 21 6 0 2.681520 -0.225825 -1.614102 22 6 0 1.926048 1.914832 -1.604118 23 8 0 3.018878 1.094270 -1.313259 24 8 0 3.424790 -1.149083 -1.399038 25 8 0 1.956162 3.097956 -1.433657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422217 0.000000 3 C 2.702144 2.881433 0.000000 4 C 1.959960 2.757362 1.388989 0.000000 5 H 1.088139 2.188971 3.530187 2.477342 0.000000 6 H 1.088246 2.110545 2.908401 2.278528 1.806953 7 H 2.547928 3.302272 2.117543 1.092728 2.683500 8 H 2.244721 3.371559 2.138631 1.088701 2.627171 9 C 3.924156 3.133541 3.680243 3.906447 4.248358 10 H 3.812055 3.167650 4.210787 4.086416 3.865710 11 C 4.138133 3.627639 3.014942 3.454406 4.570239 12 H 4.185184 4.040123 2.916230 3.111048 4.489552 13 H 3.461940 3.379698 1.084830 2.122157 4.192295 14 H 2.141739 1.085663 3.375601 3.233652 2.535558 15 C 2.858492 2.687154 1.440734 2.435439 3.908577 16 H 3.904282 3.504215 2.174455 3.406414 4.962270 17 H 2.853539 3.012013 2.125695 2.678399 3.878136 18 C 2.415938 1.423771 2.681537 3.175052 3.418462 19 H 3.362086 2.133327 3.232234 3.951964 4.287401 20 H 2.857430 2.137773 3.370271 3.806652 3.852332 21 C 4.698358 3.554607 4.342530 4.886877 5.205399 22 C 5.086650 4.356227 3.481707 4.369149 5.719857 23 O 5.337150 4.284338 4.236687 5.107955 5.999189 24 O 5.156350 3.857927 5.243531 5.721438 5.622660 25 O 5.876114 5.270491 3.807419 4.858795 6.567883 6 7 8 9 10 6 H 0.000000 7 H 3.123591 0.000000 8 H 2.107820 1.800208 0.000000 9 C 4.878077 3.686569 4.967804 0.000000 10 H 4.863501 3.731888 5.072075 1.080396 0.000000 11 C 4.970663 3.170709 4.538665 1.356988 2.201668 12 H 4.989594 2.565124 4.134102 2.197967 2.706252 13 H 3.873901 2.385181 3.029680 3.162643 3.866180 14 H 3.060705 3.457763 4.022496 2.317802 2.180865 15 C 2.744474 3.383713 2.875942 4.221872 4.809640 16 H 3.788961 4.267138 3.870142 4.595537 5.351699 17 H 2.326720 3.754840 2.698880 5.129423 5.585384 18 C 2.605972 3.956401 3.753256 3.594471 4.002931 19 H 3.683820 4.600529 4.672745 3.315663 3.893903 20 H 2.652423 4.719430 4.127595 4.670010 5.024444 21 C 5.521944 4.906362 5.922986 1.478799 2.251784 22 C 5.761459 4.326436 5.410301 2.290016 3.345848 23 O 6.023999 5.193112 6.143076 2.317496 3.336747 24 O 5.947934 5.817706 6.697076 2.434958 2.839566 25 O 6.424663 4.847990 5.815895 3.456768 4.488445 11 12 13 14 15 11 C 0.000000 12 H 1.080831 0.000000 13 H 2.204564 2.114763 0.000000 14 H 3.133900 3.656598 3.573149 0.000000 15 C 3.838533 4.066628 2.159812 3.447674 0.000000 16 H 4.120080 4.469005 2.502543 4.152272 1.089419 17 H 4.823132 4.955480 3.068601 3.969739 1.090913 18 C 3.842647 4.393438 3.172688 2.171725 1.845367 19 H 3.657341 4.427526 3.397403 2.428709 2.441200 20 H 4.921803 5.435359 4.027852 3.034125 2.218795 21 C 2.301905 3.360497 3.820374 2.829548 4.459842 22 C 1.484842 2.273168 2.540178 3.993380 3.955685 23 O 2.329189 3.359570 3.514920 3.815603 4.322657 24 O 3.473724 4.507178 4.868069 3.100444 5.132092 25 O 2.433105 2.859278 2.791220 5.054489 4.286658 16 17 18 19 20 16 H 0.000000 17 H 1.801370 0.000000 18 C 2.366372 2.279106 0.000000 19 H 2.541997 3.109194 1.092914 0.000000 20 H 2.627164 2.176885 1.091335 1.784167 0.000000 21 C 4.549996 5.413799 3.575235 2.875221 4.551315 22 C 3.828758 5.040249 4.088397 3.593917 5.084777 23 O 4.116824 5.376036 3.915446 3.119095 4.848136 24 O 5.208795 5.984238 3.881905 3.079567 4.699005 25 O 3.948388 5.352187 4.821185 4.357713 5.724453 21 22 23 24 25 21 C 0.000000 22 C 2.270077 0.000000 23 O 1.395338 1.397210 0.000000 24 O 1.204619 3.416996 2.281393 0.000000 25 O 3.406791 1.195720 2.271259 4.493930 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745422 -0.917129 -0.676837 2 6 0 -1.619710 -1.472255 -0.008027 3 6 0 -1.616635 1.406519 0.115679 4 6 0 -2.415497 0.996306 -0.943961 5 1 0 -3.054568 -1.290343 -1.651099 6 1 0 -3.592733 -0.722999 -0.022118 7 1 0 -2.022680 1.168859 -1.948936 8 1 0 -3.485930 1.190095 -0.900509 9 6 0 1.123649 -0.626167 -1.263892 10 1 0 0.789945 -1.281614 -2.055274 11 6 0 1.020276 0.724080 -1.176935 12 1 0 0.529951 1.404908 -1.858293 13 1 0 -0.614627 1.752779 -0.114403 14 1 0 -0.785151 -1.778693 -0.631141 15 6 0 -1.815819 0.802752 1.408546 16 1 0 -1.229574 1.184151 2.243821 17 1 0 -2.866785 0.689560 1.678265 18 6 0 -1.365117 -0.983723 1.304848 19 1 0 -0.343933 -1.127627 1.666700 20 1 0 -2.072592 -1.298279 2.073968 21 6 0 1.914880 -1.110234 -0.112163 22 6 0 1.853230 1.157393 -0.026638 23 8 0 2.354690 0.010215 0.593619 24 8 0 2.153452 -2.235482 0.245622 25 8 0 2.085067 2.255760 0.385172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1226006 0.6166035 0.5065753 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.4209401114 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.007922 -0.000259 -0.007974 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.812169760 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0091 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 0.018336952 -0.014240941 0.006032846 2 6 -0.028851250 0.000731942 -0.005688088 3 6 0.015362199 0.005047527 0.012752358 4 6 -0.014041561 0.000609326 -0.006768245 5 1 0.000765563 0.001873178 -0.003826943 6 1 -0.001409850 -0.004225585 0.000081105 7 1 -0.001784977 0.000402428 0.000530241 8 1 0.000676854 -0.001983938 0.001083337 9 6 -0.007376289 0.014830660 -0.006566898 10 1 -0.001130475 -0.001281708 0.002352382 11 6 0.011846197 -0.017645488 -0.009453830 12 1 0.001660731 0.001809464 -0.001862487 13 1 0.000428293 0.002645978 0.003180923 14 1 0.002924512 -0.004107506 0.001704624 15 6 -0.002502021 0.001018299 -0.006520433 16 1 0.000480610 0.000468081 -0.000798999 17 1 0.000534760 0.002315035 0.001163368 18 6 0.005326365 0.008665390 0.007441069 19 1 -0.000264410 0.000094844 0.001012740 20 1 -0.000519373 -0.000248710 0.000097770 21 6 0.004889293 -0.003752514 0.001551820 22 6 -0.002429009 -0.005645789 0.005092824 23 8 0.000604621 -0.000904889 0.000138776 24 8 -0.004027148 0.006119344 -0.002315445 25 8 0.000499412 0.007405573 -0.000414817 ------------------------------------------------------------------- Cartesian Forces: Max 0.028851250 RMS 0.006846775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016240892 RMS 0.002871086 Search for a saddle point. Step number 39 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02257 -0.00784 0.00412 0.00559 0.00772 Eigenvalues --- 0.00992 0.01167 0.01452 0.01907 0.02268 Eigenvalues --- 0.02573 0.02768 0.02906 0.03044 0.03488 Eigenvalues --- 0.03813 0.03917 0.04158 0.04414 0.04469 Eigenvalues --- 0.04687 0.04820 0.05316 0.05598 0.05745 Eigenvalues --- 0.05878 0.06119 0.06258 0.06489 0.06795 Eigenvalues --- 0.07153 0.07399 0.07936 0.09353 0.09687 Eigenvalues --- 0.10237 0.10538 0.10844 0.12850 0.14264 Eigenvalues --- 0.16583 0.16989 0.17797 0.21319 0.23188 Eigenvalues --- 0.24332 0.24520 0.25492 0.26849 0.27718 Eigenvalues --- 0.28027 0.28107 0.28301 0.28598 0.28677 Eigenvalues --- 0.28928 0.29181 0.29309 0.29526 0.29552 Eigenvalues --- 0.29737 0.30602 0.32106 0.33476 0.39218 Eigenvalues --- 0.43407 0.49851 0.63925 4.62519 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D22 D23 1 0.47323 0.32126 -0.20626 -0.17688 -0.17290 D9 D50 R27 D49 D70 1 0.16624 -0.15932 0.15298 -0.14139 0.13336 RFO step: Lambda0=1.133969427D-03 Lambda=-1.06877268D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.815 Iteration 1 RMS(Cart)= 0.06470256 RMS(Int)= 0.00244505 Iteration 2 RMS(Cart)= 0.00257844 RMS(Int)= 0.00052660 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00052654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68760 -0.01545 0.00000 -0.08866 -0.08912 2.59848 R2 3.70379 0.00854 0.00000 -0.02687 -0.02720 3.67659 R3 2.05628 0.00067 0.00000 0.00520 0.00520 2.06148 R4 2.05649 0.00019 0.00000 0.00329 0.00329 2.05978 R5 5.92153 0.00600 0.00000 0.12241 0.12306 6.04459 R6 2.05161 0.00049 0.00000 0.00459 0.00459 2.05620 R7 2.69054 0.01347 0.00000 0.06392 0.06378 2.75432 R8 2.62481 0.01624 0.00000 0.09890 0.09902 2.72383 R9 5.69741 0.00694 0.00000 0.05551 0.05492 5.75233 R10 2.05003 -0.00069 0.00000 -0.00219 -0.00219 2.04784 R11 2.72259 -0.00699 0.00000 -0.02733 -0.02734 2.69525 R12 2.06496 -0.00008 0.00000 -0.00204 -0.00204 2.06291 R13 2.05735 0.00020 0.00000 -0.00249 -0.00249 2.05486 R14 2.04165 0.00053 0.00000 0.00309 0.00309 2.04475 R15 2.56434 -0.01316 0.00000 0.01403 0.01432 2.57865 R16 2.79453 0.00202 0.00000 0.00347 0.00365 2.79818 R17 2.04247 -0.00029 0.00000 0.00043 0.00043 2.04291 R18 2.80594 0.00123 0.00000 -0.02065 -0.02071 2.78523 R19 2.05870 0.00037 0.00000 0.00454 0.00454 2.06325 R20 2.06153 -0.00014 0.00000 0.00321 0.00321 2.06473 R21 3.48724 -0.00193 0.00000 -0.06562 -0.06506 3.42217 R22 2.06531 -0.00047 0.00000 -0.00308 -0.00308 2.06223 R23 2.06232 0.00020 0.00000 0.00055 0.00055 2.06287 R24 2.63681 -0.00173 0.00000 -0.00216 -0.00226 2.63455 R25 2.27640 -0.00759 0.00000 -0.00917 -0.00917 2.26723 R26 2.64035 -0.00151 0.00000 0.01299 0.01274 2.65308 R27 2.25958 0.00728 0.00000 -0.00811 -0.00811 2.25147 A1 1.88800 -0.00117 0.00000 -0.00414 -0.00506 1.88294 A2 2.10836 -0.00019 0.00000 -0.00530 -0.00509 2.10327 A3 1.98557 0.00045 0.00000 0.00955 0.00954 1.99512 A4 1.83448 0.00004 0.00000 -0.00203 -0.00160 1.83288 A5 1.60971 0.00133 0.00000 0.02466 0.02480 1.63451 A6 1.95913 -0.00023 0.00000 -0.01505 -0.01516 1.94397 A7 1.98133 0.00304 0.00000 0.01269 0.01225 1.99358 A8 2.03613 0.00146 0.00000 0.05220 0.05390 2.09003 A9 2.02777 0.00228 0.00000 0.03363 0.03272 2.06049 A10 0.59739 0.00102 0.00000 0.06854 0.06855 0.66594 A11 1.69146 -0.00346 0.00000 -0.06529 -0.06403 1.62742 A12 2.08132 -0.00262 0.00000 -0.05859 -0.06094 2.02038 A13 1.68011 -0.00170 0.00000 -0.00258 -0.00295 1.67717 A14 2.05296 -0.00009 0.00000 0.06911 0.07001 2.12297 A15 2.07294 0.00058 0.00000 -0.01559 -0.01608 2.05686 A16 0.59789 0.00178 0.00000 0.09575 0.09621 0.69410 A17 1.99412 0.00087 0.00000 -0.01503 -0.01538 1.97874 A18 2.03956 0.00003 0.00000 -0.02620 -0.02811 2.01145 A19 1.85580 -0.00146 0.00000 0.00909 0.00864 1.86444 A20 1.91773 -0.00020 0.00000 -0.00048 -0.00009 1.91764 A21 1.57362 0.00060 0.00000 0.00586 0.00580 1.57942 A22 2.03558 0.00040 0.00000 -0.01043 -0.01037 2.02522 A23 2.07427 0.00092 0.00000 0.00295 0.00294 2.07721 A24 1.94126 -0.00048 0.00000 -0.00168 -0.00173 1.93953 A25 1.42968 -0.00185 0.00000 0.02731 0.02719 1.45687 A26 1.74802 0.00197 0.00000 -0.00963 -0.01023 1.73778 A27 1.63875 0.00028 0.00000 -0.03342 -0.03331 1.60544 A28 2.24858 0.00145 0.00000 0.02014 0.02041 2.26900 A29 2.13786 -0.00042 0.00000 -0.00457 -0.00451 2.13336 A30 1.89290 -0.00104 0.00000 -0.01452 -0.01493 1.87797 A31 1.89582 -0.00006 0.00000 0.00110 0.00055 1.89637 A32 1.29836 0.00223 0.00000 0.01259 0.01298 1.31133 A33 1.66337 -0.00408 0.00000 -0.01602 -0.01620 1.64717 A34 2.24074 -0.00054 0.00000 0.00701 0.00701 2.24776 A35 1.87264 0.00308 0.00000 0.01519 0.01530 1.88794 A36 2.16402 -0.00245 0.00000 -0.02284 -0.02294 2.14107 A37 2.05660 -0.00089 0.00000 -0.00966 -0.00900 2.04760 A38 1.98072 0.00073 0.00000 -0.00239 -0.00271 1.97801 A39 1.89811 -0.00052 0.00000 -0.00354 -0.00494 1.89317 A40 1.94463 -0.00040 0.00000 -0.01010 -0.01046 1.93416 A41 1.82407 0.00138 0.00000 0.03278 0.03285 1.85693 A42 1.72009 -0.00009 0.00000 -0.00141 -0.00043 1.71965 A43 1.91805 0.00070 0.00000 0.00298 0.00197 1.92003 A44 2.01219 0.00065 0.00000 -0.00762 -0.00794 2.00425 A45 2.02088 -0.00063 0.00000 -0.01090 -0.01038 2.01049 A46 1.91460 -0.00174 0.00000 0.02000 0.02056 1.93516 A47 1.65199 0.00104 0.00000 0.00976 0.01002 1.66201 A48 1.91180 -0.00009 0.00000 -0.00853 -0.00893 1.90286 A49 1.87521 0.00159 0.00000 0.00616 0.00639 1.88161 A50 2.26928 -0.00042 0.00000 -0.00907 -0.00931 2.25997 A51 2.13818 -0.00117 0.00000 0.00362 0.00338 2.14157 A52 1.88140 -0.00064 0.00000 -0.00458 -0.00468 1.87673 A53 2.27004 0.00013 0.00000 0.01835 0.01833 2.28837 A54 2.13143 0.00054 0.00000 -0.01335 -0.01338 2.11805 A55 1.89825 -0.00281 0.00000 -0.00047 -0.00059 1.89766 D1 -0.82665 0.00010 0.00000 0.01647 0.01659 -0.81006 D2 -1.48587 -0.00192 0.00000 -0.06689 -0.06784 -1.55371 D3 1.11274 -0.00076 0.00000 -0.03707 -0.03668 1.07606 D4 1.28524 -0.00103 0.00000 0.00605 0.00620 1.29144 D5 0.62602 -0.00304 0.00000 -0.07731 -0.07822 0.54779 D6 -3.05856 -0.00189 0.00000 -0.04749 -0.04706 -3.10562 D7 -2.58789 -0.00106 0.00000 -0.01427 -0.01396 -2.60185 D8 3.03607 -0.00307 0.00000 -0.09764 -0.09838 2.93769 D9 -0.64850 -0.00192 0.00000 -0.06782 -0.06722 -0.71572 D10 -0.53061 0.00055 0.00000 -0.03343 -0.03338 -0.56399 D11 1.68693 -0.00006 0.00000 -0.04056 -0.04049 1.64645 D12 -2.62915 -0.00038 0.00000 -0.04013 -0.04008 -2.66923 D13 -2.80486 0.00149 0.00000 -0.02297 -0.02295 -2.82781 D14 -0.58731 0.00088 0.00000 -0.03010 -0.03006 -0.61737 D15 1.37979 0.00057 0.00000 -0.02967 -0.02965 1.35014 D16 1.49272 0.00130 0.00000 -0.01457 -0.01458 1.47814 D17 -2.57291 0.00069 0.00000 -0.02169 -0.02169 -2.59461 D18 -0.60582 0.00038 0.00000 -0.02127 -0.02128 -0.62710 D19 -1.23865 0.00165 0.00000 0.04973 0.04998 -1.18867 D20 0.99834 0.00283 0.00000 0.07376 0.07422 1.07256 D21 2.91025 0.00209 0.00000 0.05042 0.05110 2.96135 D22 0.56446 0.00007 0.00000 0.13164 0.13085 0.69531 D23 2.80145 0.00125 0.00000 0.15567 0.15509 2.95654 D24 -1.56983 0.00051 0.00000 0.13233 0.13197 -1.43785 D25 2.90624 -0.00025 0.00000 0.04381 0.04454 2.95078 D26 -1.13995 0.00093 0.00000 0.06784 0.06878 -1.07117 D27 0.77196 0.00019 0.00000 0.04450 0.04566 0.81762 D28 -0.60318 -0.00352 0.00000 0.07299 0.07395 -0.52923 D29 -2.77740 -0.00225 0.00000 0.04946 0.05074 -2.72667 D30 1.24169 -0.00215 0.00000 0.08115 0.08204 1.32373 D31 1.50002 -0.00112 0.00000 0.06071 0.06042 1.56044 D32 -0.67420 0.00014 0.00000 0.03718 0.03721 -0.63700 D33 -2.93830 0.00024 0.00000 0.06886 0.06851 -2.86979 D34 1.98071 -0.00095 0.00000 0.14064 0.13995 2.12065 D35 -0.19351 0.00031 0.00000 0.11711 0.11673 -0.07678 D36 -2.45761 0.00042 0.00000 0.14879 0.14803 -2.30957 D37 1.52256 -0.00207 0.00000 0.01650 0.01629 1.53885 D38 -0.62256 -0.00094 0.00000 0.01700 0.01664 -0.60592 D39 -3.02433 -0.00187 0.00000 0.03024 0.02977 -2.99456 D40 2.01530 -0.00114 0.00000 0.09221 0.09309 2.10840 D41 -0.12982 0.00000 0.00000 0.09272 0.09345 -0.03637 D42 -2.53159 -0.00094 0.00000 0.10596 0.10658 -2.42501 D43 -0.60887 -0.00220 0.00000 0.04431 0.04446 -0.56441 D44 -2.75399 -0.00106 0.00000 0.04481 0.04482 -2.70918 D45 1.12742 -0.00200 0.00000 0.05806 0.05794 1.18536 D46 -1.20860 0.00091 0.00000 0.09867 0.09843 -1.11016 D47 0.98856 0.00081 0.00000 0.10867 0.10865 1.09721 D48 -3.13306 -0.00079 0.00000 0.08834 0.08818 -3.04489 D49 2.77288 -0.00002 0.00000 0.05879 0.05905 2.83193 D50 -1.31315 -0.00011 0.00000 0.06880 0.06927 -1.24388 D51 0.84841 -0.00172 0.00000 0.04847 0.04879 0.89721 D52 0.98158 0.00092 0.00000 0.07167 0.07097 1.05255 D53 -3.10445 0.00082 0.00000 0.08168 0.08119 -3.02326 D54 -0.94288 -0.00078 0.00000 0.06134 0.06071 -0.88217 D55 -3.06870 -0.00074 0.00000 0.02733 0.02693 -3.04177 D56 -0.75055 -0.00151 0.00000 -0.00161 -0.00166 -0.75220 D57 1.14471 -0.00155 0.00000 -0.00653 -0.00634 1.13837 D58 1.24965 0.00046 0.00000 0.05373 0.05360 1.30325 D59 -2.71538 -0.00031 0.00000 0.02479 0.02501 -2.69037 D60 -0.82012 -0.00035 0.00000 0.01986 0.02033 -0.79979 D61 0.58639 -0.00176 0.00000 -0.04801 -0.04730 0.53909 D62 2.90455 -0.00252 0.00000 -0.07696 -0.07589 2.82866 D63 -1.48337 -0.00257 0.00000 -0.08188 -0.08057 -1.56395 D64 0.01350 0.00239 0.00000 -0.05000 -0.04950 -0.03599 D65 -1.46184 -0.00032 0.00000 -0.06908 -0.06878 -1.53062 D66 1.79290 -0.00096 0.00000 -0.06135 -0.06126 1.73164 D67 1.54503 0.00180 0.00000 -0.01943 -0.01928 1.52576 D68 0.06969 -0.00092 0.00000 -0.03850 -0.03856 0.03113 D69 -2.95876 -0.00155 0.00000 -0.03078 -0.03104 -2.98980 D70 -1.69018 0.00162 0.00000 -0.00722 -0.00706 -1.69724 D71 3.11766 -0.00110 0.00000 -0.02630 -0.02634 3.09132 D72 0.08921 -0.00173 0.00000 -0.01858 -0.01882 0.07039 D73 -1.85808 -0.00070 0.00000 0.03243 0.03225 -1.82583 D74 1.24916 -0.00080 0.00000 0.05671 0.05654 1.30570 D75 2.97842 0.00131 0.00000 0.02117 0.02100 2.99942 D76 -0.19753 0.00121 0.00000 0.04544 0.04529 -0.15224 D77 -0.07673 0.00135 0.00000 0.00825 0.00826 -0.06848 D78 3.03050 0.00125 0.00000 0.03252 0.03255 3.06305 D79 1.87189 0.00044 0.00000 0.02180 0.02122 1.89312 D80 -1.24279 -0.00103 0.00000 0.00415 0.00358 -1.23920 D81 -0.07232 0.00133 0.00000 0.02320 0.02343 -0.04889 D82 3.09619 -0.00014 0.00000 0.00555 0.00578 3.10198 D83 -3.10697 0.00060 0.00000 0.02825 0.02819 -3.07878 D84 0.06154 -0.00087 0.00000 0.01060 0.01055 0.07208 D85 -0.52969 -0.00040 0.00000 -0.09337 -0.09252 -0.62221 D86 1.69986 -0.00032 0.00000 -0.08633 -0.08599 1.61387 D87 -2.61675 -0.00039 0.00000 -0.08674 -0.08629 -2.70304 D88 -2.74053 0.00012 0.00000 -0.09992 -0.09929 -2.83981 D89 -0.51097 0.00020 0.00000 -0.09287 -0.09276 -0.60373 D90 1.45560 0.00013 0.00000 -0.09328 -0.09306 1.36254 D91 1.53798 0.00019 0.00000 -0.09796 -0.09748 1.44051 D92 -2.51565 0.00027 0.00000 -0.09091 -0.09095 -2.60659 D93 -0.54907 0.00019 0.00000 -0.09132 -0.09125 -0.64033 D94 0.02956 -0.00050 0.00000 0.00783 0.00776 0.03732 D95 -3.08083 -0.00042 0.00000 -0.01390 -0.01421 -3.09504 D96 0.02367 -0.00072 0.00000 -0.01873 -0.01878 0.00489 D97 3.14094 0.00060 0.00000 -0.00221 -0.00264 3.13830 Item Value Threshold Converged? Maximum Force 0.016241 0.000450 NO RMS Force 0.002871 0.000300 NO Maximum Displacement 0.238435 0.001800 NO RMS Displacement 0.064562 0.001200 NO Predicted change in Energy=-6.842368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370841 -1.376053 0.496001 2 6 0 0.002060 -1.439301 0.452224 3 6 0 -0.865063 1.311549 0.411122 4 6 0 -1.903596 0.417808 -0.036408 5 1 0 -1.975895 -2.044540 -0.118064 6 1 0 -1.783678 -1.276005 1.499808 7 1 0 -2.124875 0.437344 -1.105214 8 1 0 -2.814649 0.331732 0.550942 9 6 0 1.288584 -0.206990 -2.204407 10 1 0 0.817568 -1.057691 -2.679009 11 6 0 0.857578 1.082482 -2.088076 12 1 0 -0.070117 1.519871 -2.429785 13 1 0 -0.316108 1.937666 -0.282396 14 1 0 0.500068 -1.728563 -0.470955 15 6 0 -0.169381 0.977157 1.610471 16 1 0 0.547867 1.705815 1.993472 17 1 0 -0.827155 0.623534 2.408016 18 6 0 0.757471 -0.552862 1.328554 19 1 0 1.773828 -0.336086 0.995497 20 1 0 0.782715 -0.848808 2.378995 21 6 0 2.654378 -0.275506 -1.636534 22 6 0 1.962042 1.888400 -1.537638 23 8 0 3.031219 1.017173 -1.275137 24 8 0 3.365954 -1.227617 -1.473487 25 8 0 2.041800 3.054660 -1.307482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375055 0.000000 3 C 2.736096 2.884574 0.000000 4 C 1.945566 2.705391 1.441390 0.000000 5 H 1.090890 2.145659 3.574538 2.464763 0.000000 6 H 1.089987 2.076767 2.953731 2.289835 1.801417 7 H 2.533943 3.235933 2.156533 1.091646 2.675146 8 H 2.236991 3.328687 2.186430 1.087386 2.607249 9 C 3.966290 3.198659 3.712835 3.909042 4.287918 10 H 3.869261 3.258112 4.241869 4.070034 3.916088 11 C 4.205675 3.680274 3.044002 3.503600 4.657014 12 H 4.317232 4.131329 2.957379 3.210053 4.656294 13 H 3.563580 3.470562 1.083670 2.211469 4.317391 14 H 2.135315 1.088092 3.447307 3.251668 2.520867 15 C 2.867603 2.685181 1.426264 2.456132 3.921987 16 H 3.927056 3.544729 2.157695 3.433518 4.989301 17 H 2.819529 2.961083 2.112436 2.678853 3.849585 18 C 2.429095 1.457524 2.636347 3.144296 3.433526 19 H 3.349622 2.156708 3.165429 3.893152 4.268402 20 H 2.908858 2.161146 3.354824 3.828153 3.908325 21 C 4.686289 3.571011 4.370138 4.880186 5.184078 22 C 5.089249 4.344499 3.481802 4.399942 5.743741 23 O 5.314377 4.265424 4.255718 5.123093 5.981981 24 O 5.132070 3.881874 5.282103 5.704452 5.571345 25 O 5.876215 5.239541 3.800249 4.912715 6.599882 6 7 8 9 10 6 H 0.000000 7 H 3.136578 0.000000 8 H 2.132619 1.797163 0.000000 9 C 4.929787 3.643501 4.971790 0.000000 10 H 4.927135 3.656492 5.055303 1.082033 0.000000 11 C 5.040993 3.205815 4.584026 1.364565 2.220618 12 H 5.118098 2.673647 4.222425 2.208826 2.737503 13 H 3.956981 2.489907 3.084832 3.296773 4.000143 14 H 3.050281 3.461757 4.034407 2.437580 2.329458 15 C 2.773976 3.389734 2.921749 4.252194 4.849156 16 H 3.817205 4.284206 3.908389 4.672223 5.435235 17 H 2.312580 3.749870 2.735690 5.142039 5.604414 18 C 2.647585 3.900212 3.761280 3.589362 4.039681 19 H 3.713977 4.495672 4.658082 3.239061 3.864860 20 H 2.746241 4.716776 4.204340 4.655685 5.062435 21 C 5.525757 4.861247 5.921491 1.480732 2.252207 22 C 5.768012 4.358377 5.440787 2.299736 3.360357 23 O 6.011840 5.191376 6.162675 2.323552 3.343077 24 O 5.946556 5.749515 6.688029 2.427218 2.824257 25 O 6.424160 4.924677 5.869683 3.465569 4.504582 11 12 13 14 15 11 C 0.000000 12 H 1.081061 0.000000 13 H 2.317188 2.201442 0.000000 14 H 3.262647 3.835942 3.760709 0.000000 15 C 3.839920 4.077752 2.127686 3.478709 0.000000 16 H 4.140471 4.470088 2.445359 4.227367 1.091822 17 H 4.823256 4.978036 3.037503 3.947449 1.092609 18 C 3.789159 4.371068 3.154435 2.164893 1.810936 19 H 3.515718 4.310136 3.342273 2.389966 2.424636 20 H 4.867259 5.427921 4.006850 2.996009 2.198014 21 C 2.297066 3.357901 3.944060 2.847982 4.481721 22 C 1.473882 2.249758 2.601543 4.044453 3.909465 23 O 2.321605 3.347267 3.610739 3.820013 4.309544 24 O 3.465000 4.502197 4.999529 3.077225 5.183668 25 O 2.429238 2.841713 2.803250 5.094697 4.209488 16 17 18 19 20 16 H 0.000000 17 H 1.798294 0.000000 18 C 2.363825 2.249486 0.000000 19 H 2.582304 3.111461 1.091283 0.000000 20 H 2.594201 2.181815 1.091626 1.777429 0.000000 21 C 4.641117 5.411814 3.530854 2.776082 4.467245 22 C 3.808145 4.994766 3.952949 3.376468 4.921700 23 O 4.162340 5.348609 3.796597 2.927136 4.678712 24 O 5.344758 6.006245 3.887275 3.070110 4.653841 25 O 3.866203 5.286417 4.648914 4.107638 5.514751 21 22 23 24 25 21 C 0.000000 22 C 2.274115 0.000000 23 O 1.394144 1.403952 0.000000 24 O 1.199766 3.418281 2.278261 0.000000 25 O 3.401990 1.191426 2.265248 4.485403 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.742117 -1.022077 -0.568263 2 6 0 -1.629017 -1.467240 0.105246 3 6 0 -1.646435 1.415914 0.016462 4 6 0 -2.452225 0.844715 -1.033319 5 1 0 -3.054777 -1.499676 -1.497878 6 1 0 -3.596147 -0.802200 0.072329 7 1 0 -2.044364 0.916502 -2.043362 8 1 0 -3.525086 1.021829 -1.030365 9 6 0 1.145209 -0.666148 -1.270740 10 1 0 0.820965 -1.355020 -2.039582 11 6 0 1.043568 0.693333 -1.211426 12 1 0 0.587697 1.369935 -1.920709 13 1 0 -0.677996 1.857677 -0.186789 14 1 0 -0.795561 -1.891927 -0.450572 15 6 0 -1.818943 0.910220 1.338863 16 1 0 -1.275993 1.412280 2.142116 17 1 0 -2.866331 0.761368 1.612021 18 6 0 -1.285902 -0.820286 1.365443 19 1 0 -0.235359 -0.899272 1.650082 20 1 0 -1.907571 -1.102747 2.217142 21 6 0 1.918727 -1.109303 -0.088433 22 6 0 1.825437 1.162629 -0.053509 23 8 0 2.334456 0.029290 0.600342 24 8 0 2.174816 -2.221078 0.282800 25 8 0 2.043318 2.261877 0.351062 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1241380 0.6167561 0.5083929 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.5957471390 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027350 -0.001452 -0.004979 Ang= 3.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.812046768 A.U. after 14 cycles NFock= 14 Conv=0.81D-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 -0.017504394 -0.013395258 0.007872328 2 6 0.028774121 0.008159620 0.001448071 3 6 -0.018836572 -0.010750147 -0.003761526 4 6 0.015755229 0.024207010 0.000507640 5 1 0.001321190 0.002517930 -0.002875258 6 1 -0.001743924 -0.001053050 -0.000797560 7 1 -0.001949292 0.001593442 -0.000364146 8 1 0.001590654 -0.000533325 0.002576375 9 6 -0.006326606 0.022586469 -0.001402643 10 1 -0.001463157 0.000650977 0.002236232 11 6 0.003941782 -0.023561975 -0.011751851 12 1 0.000558522 0.000267186 -0.000855101 13 1 -0.002641448 -0.001270323 -0.004543679 14 1 -0.001845142 -0.002854324 -0.000905185 15 6 0.000485185 -0.006236441 0.005008142 16 1 0.000946663 -0.001435915 -0.001402673 17 1 0.001064586 0.002659862 0.001361424 18 6 -0.007903370 -0.000806983 0.002972720 19 1 0.000248418 -0.000183358 0.000209818 20 1 -0.000117685 -0.000659070 0.000387733 21 6 -0.000430034 0.001636640 -0.002774702 22 6 0.006133507 -0.014318598 0.003520035 23 8 -0.000925098 -0.001530852 0.001235241 24 8 0.002216663 -0.001163124 0.000686905 25 8 -0.001349798 0.015473608 0.001411661 ------------------------------------------------------------------- Cartesian Forces: Max 0.028774121 RMS 0.007986594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022346263 RMS 0.003339190 Search for a saddle point. Step number 40 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02184 -0.00353 0.00422 0.00496 0.00759 Eigenvalues --- 0.01003 0.01167 0.01483 0.01851 0.02274 Eigenvalues --- 0.02608 0.02896 0.03037 0.03109 0.03659 Eigenvalues --- 0.03854 0.03981 0.04157 0.04439 0.04476 Eigenvalues --- 0.04685 0.04892 0.05343 0.05624 0.05773 Eigenvalues --- 0.05871 0.06150 0.06292 0.06519 0.06794 Eigenvalues --- 0.07214 0.07408 0.07962 0.09347 0.09676 Eigenvalues --- 0.10282 0.10595 0.10876 0.12943 0.14294 Eigenvalues --- 0.16693 0.17351 0.17764 0.21355 0.23306 Eigenvalues --- 0.24232 0.24372 0.25484 0.26875 0.27761 Eigenvalues --- 0.28043 0.28134 0.28311 0.28665 0.28920 Eigenvalues --- 0.28937 0.29181 0.29321 0.29515 0.29543 Eigenvalues --- 0.29735 0.32042 0.32598 0.33519 0.39362 Eigenvalues --- 0.43368 0.50013 0.64003 4.63276 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D9 D22 1 0.46874 0.35080 -0.18650 0.16300 -0.15877 D50 D23 R27 D49 D70 1 -0.15325 -0.15118 0.14659 -0.13558 0.13361 RFO step: Lambda0=7.392491161D-04 Lambda=-8.67715032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05052812 RMS(Int)= 0.00285466 Iteration 2 RMS(Cart)= 0.00261703 RMS(Int)= 0.00117301 Iteration 3 RMS(Cart)= 0.00001517 RMS(Int)= 0.00117291 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00117291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59848 0.01650 0.00000 0.08298 0.08314 2.68162 R2 3.67659 0.00862 0.00000 -0.03112 -0.03116 3.64542 R3 2.06148 -0.00066 0.00000 -0.00437 -0.00437 2.05711 R4 2.05978 -0.00017 0.00000 -0.00423 -0.00423 2.05555 R5 6.04459 0.00264 0.00000 -0.01315 -0.01255 6.03204 R6 2.05620 0.00068 0.00000 0.00621 0.00621 2.06240 R7 2.75432 -0.00531 0.00000 0.00476 0.00483 2.75915 R8 2.72383 -0.02235 0.00000 -0.07402 -0.07417 2.64966 R9 5.75233 0.00594 0.00000 0.09095 0.09048 5.84281 R10 2.04784 0.00084 0.00000 0.00575 0.00575 2.05358 R11 2.69525 0.00783 0.00000 0.02506 0.02463 2.71988 R12 2.06291 0.00078 0.00000 0.00493 0.00493 2.06784 R13 2.05486 0.00010 0.00000 0.00282 0.00282 2.05768 R14 2.04475 -0.00085 0.00000 -0.00271 -0.00271 2.04204 R15 2.57865 -0.01927 0.00000 0.00001 0.00016 2.57882 R16 2.79818 0.00230 0.00000 0.00662 0.00633 2.80450 R17 2.04291 -0.00010 0.00000 0.00098 0.00098 2.04389 R18 2.78523 0.00574 0.00000 -0.00281 -0.00259 2.78265 R19 2.06325 -0.00083 0.00000 0.00166 0.00166 2.06490 R20 2.06473 -0.00051 0.00000 0.00021 0.00021 2.06494 R21 3.42217 -0.00132 0.00000 -0.06797 -0.06813 3.35404 R22 2.06223 0.00013 0.00000 0.00251 0.00251 2.06474 R23 2.06287 0.00055 0.00000 0.00252 0.00252 2.06540 R24 2.63455 -0.00262 0.00000 0.01884 0.01878 2.65333 R25 2.26723 0.00233 0.00000 0.00451 0.00451 2.27174 R26 2.65308 -0.00257 0.00000 -0.00970 -0.00946 2.64363 R27 2.25147 0.01533 0.00000 0.02213 0.02213 2.27360 A1 1.88294 -0.00519 0.00000 -0.00073 -0.00102 1.88192 A2 2.10327 0.00143 0.00000 -0.01786 -0.01740 2.08587 A3 1.99512 0.00100 0.00000 0.00600 0.00563 2.00075 A4 1.83288 0.00121 0.00000 0.01744 0.01719 1.85006 A5 1.63451 0.00160 0.00000 -0.00964 -0.00912 1.62539 A6 1.94397 -0.00051 0.00000 0.00797 0.00795 1.95191 A7 1.99358 -0.00223 0.00000 -0.07158 -0.07303 1.92055 A8 2.09003 -0.00154 0.00000 -0.01363 -0.00909 2.08094 A9 2.06049 -0.00226 0.00000 -0.01212 -0.01282 2.04767 A10 0.66594 0.00091 0.00000 0.12581 0.12561 0.79155 A11 1.62742 0.00307 0.00000 0.03711 0.03795 1.66537 A12 2.02038 0.00382 0.00000 0.06803 0.06065 2.08103 A13 1.67717 0.00024 0.00000 -0.04070 -0.04177 1.63539 A14 2.12297 -0.00262 0.00000 -0.06325 -0.06454 2.05843 A15 2.05686 0.00141 0.00000 -0.00378 -0.00319 2.05368 A16 0.69410 -0.00111 0.00000 0.02044 0.02174 0.71584 A17 1.97874 -0.00058 0.00000 0.01428 0.01410 1.99284 A18 2.01145 0.00136 0.00000 0.06972 0.07047 2.08192 A19 1.86444 0.00274 0.00000 0.02463 0.02457 1.88901 A20 1.91764 0.00061 0.00000 0.01294 0.01280 1.93044 A21 1.57942 -0.00229 0.00000 -0.01539 -0.01509 1.56434 A22 2.02522 -0.00149 0.00000 -0.01126 -0.01196 2.01326 A23 2.07721 -0.00030 0.00000 -0.00189 -0.00144 2.07577 A24 1.93953 0.00095 0.00000 -0.00385 -0.00388 1.93564 A25 1.45687 -0.00003 0.00000 0.04593 0.04587 1.50274 A26 1.73778 0.00187 0.00000 0.02932 0.02864 1.76642 A27 1.60544 -0.00233 0.00000 -0.05918 -0.05934 1.54610 A28 2.26900 -0.00116 0.00000 0.01256 0.01089 2.27989 A29 2.13336 -0.00113 0.00000 -0.00235 -0.00155 2.13180 A30 1.87797 0.00230 0.00000 -0.01238 -0.01193 1.86605 A31 1.89637 0.00107 0.00000 -0.03020 -0.03080 1.86557 A32 1.31133 -0.00037 0.00000 0.03315 0.03300 1.34433 A33 1.64717 -0.00164 0.00000 -0.04132 -0.04047 1.60670 A34 2.24776 0.00078 0.00000 -0.00788 -0.00772 2.24004 A35 1.88794 0.00031 0.00000 0.01794 0.01693 1.90487 A36 2.14107 -0.00100 0.00000 -0.00645 -0.00608 2.13499 A37 2.04760 0.00102 0.00000 -0.00631 -0.00608 2.04152 A38 1.97801 -0.00051 0.00000 -0.01129 -0.01212 1.96588 A39 1.89317 0.00034 0.00000 0.01439 0.01405 1.90722 A40 1.93416 -0.00050 0.00000 -0.01341 -0.01352 1.92064 A41 1.85693 -0.00277 0.00000 -0.01290 -0.01286 1.84407 A42 1.71965 0.00252 0.00000 0.03870 0.03902 1.75868 A43 1.92003 0.00047 0.00000 0.01192 0.01192 1.93195 A44 2.00425 -0.00124 0.00000 -0.03368 -0.03402 1.97024 A45 2.01049 0.00098 0.00000 0.01507 0.01454 2.02503 A46 1.93516 -0.00089 0.00000 -0.00447 -0.00444 1.93071 A47 1.66201 0.00106 0.00000 0.03651 0.03570 1.69771 A48 1.90286 -0.00001 0.00000 -0.01303 -0.01295 1.88992 A49 1.88161 0.00080 0.00000 0.00137 0.00073 1.88234 A50 2.25997 0.00089 0.00000 0.00829 0.00852 2.26848 A51 2.14157 -0.00169 0.00000 -0.00984 -0.00959 2.13198 A52 1.87673 0.00045 0.00000 -0.00552 -0.00535 1.87137 A53 2.28837 -0.00337 0.00000 -0.02233 -0.02244 2.26593 A54 2.11805 0.00292 0.00000 0.02776 0.02764 2.14569 A55 1.89766 -0.00374 0.00000 0.00220 0.00208 1.89974 D1 -0.81006 -0.00046 0.00000 -0.03946 -0.04049 -0.85055 D2 -1.55371 -0.00065 0.00000 -0.15846 -0.15601 -1.70971 D3 1.07606 0.00051 0.00000 -0.04951 -0.04946 1.02660 D4 1.29144 -0.00230 0.00000 -0.02913 -0.03049 1.26095 D5 0.54779 -0.00249 0.00000 -0.14814 -0.14600 0.40179 D6 -3.10562 -0.00133 0.00000 -0.03919 -0.03946 3.13810 D7 -2.60185 0.00000 0.00000 -0.03029 -0.03160 -2.63345 D8 2.93769 -0.00019 0.00000 -0.14929 -0.14711 2.79058 D9 -0.71572 0.00097 0.00000 -0.04034 -0.04057 -0.75629 D10 -0.56399 0.00030 0.00000 -0.00055 0.00009 -0.56390 D11 1.64645 0.00070 0.00000 0.01044 0.01080 1.65725 D12 -2.66923 0.00091 0.00000 0.00229 0.00256 -2.66667 D13 -2.82781 0.00098 0.00000 0.01046 0.01090 -2.81691 D14 -0.61737 0.00138 0.00000 0.02145 0.02161 -0.59576 D15 1.35014 0.00159 0.00000 0.01330 0.01337 1.36351 D16 1.47814 0.00078 0.00000 0.00193 0.00234 1.48048 D17 -2.59461 0.00118 0.00000 0.01292 0.01305 -2.58156 D18 -0.62710 0.00139 0.00000 0.00477 0.00481 -0.62229 D19 -1.18867 0.00007 0.00000 0.03995 0.04023 -1.14845 D20 1.07256 -0.00113 0.00000 0.05812 0.05979 1.13236 D21 2.96135 0.00094 0.00000 0.03703 0.03794 2.99929 D22 0.69531 0.00029 0.00000 0.11085 0.10636 0.80167 D23 2.95654 -0.00091 0.00000 0.12902 0.12593 3.08247 D24 -1.43785 0.00117 0.00000 0.10793 0.10408 -1.33377 D25 2.95078 0.00172 0.00000 0.05830 0.06001 3.01079 D26 -1.07117 0.00051 0.00000 0.07647 0.07958 -0.99160 D27 0.81762 0.00259 0.00000 0.05539 0.05772 0.87534 D28 -0.52923 -0.00140 0.00000 0.06304 0.06222 -0.46701 D29 -2.72667 0.00039 0.00000 0.08555 0.08467 -2.64200 D30 1.32373 0.00067 0.00000 0.12242 0.12167 1.44540 D31 1.56044 -0.00291 0.00000 -0.00278 -0.00501 1.55543 D32 -0.63700 -0.00112 0.00000 0.01973 0.01743 -0.61957 D33 -2.86979 -0.00084 0.00000 0.05660 0.05443 -2.81536 D34 2.12065 -0.00175 0.00000 0.14516 0.14863 2.26928 D35 -0.07678 0.00004 0.00000 0.16767 0.17107 0.09429 D36 -2.30957 0.00031 0.00000 0.20455 0.20808 -2.10150 D37 1.53885 0.00074 0.00000 0.02049 0.02004 1.55888 D38 -0.60592 -0.00118 0.00000 -0.00790 -0.00776 -0.61368 D39 -2.99456 -0.00046 0.00000 0.01626 0.01627 -2.97829 D40 2.10840 0.00143 0.00000 0.05775 0.05712 2.16552 D41 -0.03637 -0.00050 0.00000 0.02936 0.02933 -0.00704 D42 -2.42501 0.00023 0.00000 0.05353 0.05336 -2.37166 D43 -0.56441 0.00067 0.00000 0.03235 0.03192 -0.53250 D44 -2.70918 -0.00125 0.00000 0.00396 0.00412 -2.70506 D45 1.18536 -0.00053 0.00000 0.02813 0.02815 1.21351 D46 -1.11016 -0.00317 0.00000 0.03498 0.03549 -1.07467 D47 1.09721 -0.00251 0.00000 0.03648 0.03666 1.13387 D48 -3.04489 -0.00309 0.00000 0.03816 0.03779 -3.00710 D49 2.83193 0.00096 0.00000 0.10980 0.10990 2.94183 D50 -1.24388 0.00163 0.00000 0.11130 0.11107 -1.13282 D51 0.89721 0.00105 0.00000 0.11298 0.11219 1.00940 D52 1.05255 -0.00162 0.00000 0.01242 0.01295 1.06550 D53 -3.02326 -0.00096 0.00000 0.01392 0.01412 -3.00914 D54 -0.88217 -0.00154 0.00000 0.01561 0.01524 -0.86693 D55 -3.04177 0.00000 0.00000 -0.00910 -0.00953 -3.05130 D56 -0.75220 -0.00026 0.00000 -0.04799 -0.04818 -0.80039 D57 1.13837 0.00269 0.00000 0.00085 0.00055 1.13892 D58 1.30325 -0.00083 0.00000 0.03640 0.03706 1.34031 D59 -2.69037 -0.00109 0.00000 -0.00249 -0.00160 -2.69196 D60 -0.79979 0.00186 0.00000 0.04634 0.04713 -0.75266 D61 0.53909 0.00036 0.00000 0.00110 0.00091 0.54001 D62 2.82866 0.00010 0.00000 -0.03779 -0.03774 2.79092 D63 -1.56395 0.00305 0.00000 0.01104 0.01098 -1.55296 D64 -0.03599 -0.00141 0.00000 -0.04719 -0.04841 -0.08440 D65 -1.53062 -0.00198 0.00000 -0.06494 -0.06551 -1.59614 D66 1.73164 -0.00271 0.00000 -0.09865 -0.09963 1.63200 D67 1.52576 -0.00007 0.00000 0.03981 0.03939 1.56514 D68 0.03113 -0.00064 0.00000 0.02205 0.02228 0.05341 D69 -2.98980 -0.00137 0.00000 -0.01165 -0.01184 -3.00164 D70 -1.69724 -0.00001 0.00000 0.00865 0.00808 -1.68916 D71 3.09132 -0.00058 0.00000 -0.00910 -0.00903 3.08229 D72 0.07039 -0.00131 0.00000 -0.04281 -0.04315 0.02725 D73 -1.82583 -0.00011 0.00000 0.03555 0.03523 -1.79060 D74 1.30570 -0.00103 0.00000 0.01570 0.01540 1.32110 D75 2.99942 0.00135 0.00000 0.01846 0.01838 3.01780 D76 -0.15224 0.00043 0.00000 -0.00139 -0.00145 -0.15368 D77 -0.06848 0.00131 0.00000 0.04577 0.04567 -0.02281 D78 3.06305 0.00039 0.00000 0.02592 0.02584 3.08889 D79 1.89312 0.00117 0.00000 -0.01843 -0.01885 1.87426 D80 -1.23920 0.00050 0.00000 -0.00671 -0.00721 -1.24642 D81 -0.04889 0.00059 0.00000 0.02601 0.02643 -0.02246 D82 3.10198 -0.00008 0.00000 0.03773 0.03806 3.14004 D83 -3.07878 -0.00023 0.00000 -0.00492 -0.00497 -3.08375 D84 0.07208 -0.00090 0.00000 0.00679 0.00667 0.07876 D85 -0.62221 0.00196 0.00000 -0.02921 -0.02883 -0.65104 D86 1.61387 0.00001 0.00000 -0.06768 -0.06760 1.54627 D87 -2.70304 0.00024 0.00000 -0.06669 -0.06685 -2.76989 D88 -2.83981 0.00228 0.00000 -0.02217 -0.02177 -2.86159 D89 -0.60373 0.00033 0.00000 -0.06063 -0.06055 -0.66428 D90 1.36254 0.00056 0.00000 -0.05964 -0.05980 1.30274 D91 1.44051 0.00267 0.00000 -0.01895 -0.01834 1.42217 D92 -2.60659 0.00072 0.00000 -0.05742 -0.05712 -2.66371 D93 -0.64033 0.00095 0.00000 -0.05643 -0.05636 -0.69668 D94 0.03732 -0.00121 0.00000 -0.02831 -0.02851 0.00881 D95 -3.09504 -0.00039 0.00000 -0.01022 -0.01069 -3.10573 D96 0.00489 0.00020 0.00000 0.00256 0.00257 0.00746 D97 3.13830 0.00075 0.00000 -0.00807 -0.00839 3.12991 Item Value Threshold Converged? Maximum Force 0.022346 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.218923 0.001800 NO RMS Displacement 0.051246 0.001200 NO Predicted change in Energy=-5.584120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.351216 -1.359026 0.470730 2 6 0 0.066121 -1.428416 0.477967 3 6 0 -0.872982 1.314826 0.429837 4 6 0 -1.852198 0.430930 -0.045415 5 1 0 -1.917517 -2.027285 -0.175589 6 1 0 -1.805660 -1.266462 1.454656 7 1 0 -2.046567 0.481396 -1.121086 8 1 0 -2.781088 0.324290 0.512659 9 6 0 1.234513 -0.214804 -2.233305 10 1 0 0.755341 -1.048423 -2.726424 11 6 0 0.854388 1.091334 -2.124761 12 1 0 -0.052263 1.558451 -2.484759 13 1 0 -0.383687 1.966839 -0.288779 14 1 0 0.583741 -1.844412 -0.388128 15 6 0 -0.182531 0.958623 1.641439 16 1 0 0.515128 1.694334 2.048863 17 1 0 -0.860174 0.611014 2.425025 18 6 0 0.777714 -0.507168 1.359315 19 1 0 1.773420 -0.249820 0.990336 20 1 0 0.868370 -0.816304 2.403720 21 6 0 2.595273 -0.318425 -1.650136 22 6 0 1.949909 1.863996 -1.515564 23 8 0 2.985650 0.965651 -1.237591 24 8 0 3.295360 -1.282410 -1.489554 25 8 0 2.012732 3.036440 -1.252944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419053 0.000000 3 C 2.716590 2.899933 0.000000 4 C 1.929076 2.722324 1.402141 0.000000 5 H 1.088576 2.172695 3.553491 2.462526 0.000000 6 H 1.087749 2.117479 2.929708 2.265727 1.802516 7 H 2.530720 3.266161 2.115955 1.094256 2.684045 8 H 2.209037 3.343618 2.151485 1.088878 2.597950 9 C 3.912422 3.192020 3.724732 3.838180 4.177867 10 H 3.841335 3.299628 4.265954 4.021885 3.822185 11 C 4.195894 3.707384 3.091881 3.476410 4.605270 12 H 4.351307 4.208698 3.037730 3.234420 4.654991 13 H 3.546032 3.509699 1.086710 2.138870 4.280009 14 H 2.171934 1.091377 3.573779 3.350886 2.516925 15 C 2.847433 2.667105 1.439300 2.431403 3.902232 16 H 3.911105 3.524328 2.166131 3.403883 4.971559 17 H 2.818058 2.967884 2.115725 2.668261 3.852505 18 C 2.459184 1.460081 2.628382 3.125657 3.454122 19 H 3.356140 2.136932 3.125015 3.831620 4.259317 20 H 2.992917 2.174122 3.386774 3.867214 3.985032 21 C 4.599532 3.486763 4.361490 4.787136 5.045767 22 C 5.023013 4.285184 3.472015 4.320999 5.647529 23 O 5.208732 4.147089 4.217971 5.011186 5.841794 24 O 5.043734 3.784236 5.273023 5.614128 5.427286 25 O 5.797182 5.169167 3.758065 4.815028 6.499912 6 7 8 9 10 6 H 0.000000 7 H 3.122097 0.000000 8 H 2.090289 1.798146 0.000000 9 C 4.893842 3.533724 4.894486 0.000000 10 H 4.907922 3.573253 4.988219 1.080599 0.000000 11 C 5.044530 3.129685 4.556427 1.364651 2.224943 12 H 5.154952 2.645165 4.237234 2.205324 2.739785 13 H 3.939011 2.380009 3.014598 3.340557 4.041201 14 H 3.072315 3.586799 4.103263 2.546331 2.476019 15 C 2.760514 3.366589 2.903277 4.289357 4.897557 16 H 3.808602 4.252302 3.886127 4.743340 5.512149 17 H 2.315270 3.741555 2.725668 5.173947 5.648101 18 C 2.694334 3.886671 3.751429 3.633326 4.121495 19 H 3.749529 4.425503 4.615336 3.268564 3.935551 20 H 2.872943 4.754486 4.265631 4.690188 5.136636 21 C 5.468704 4.739861 5.830611 1.484080 2.253141 22 C 5.720688 4.247236 5.372775 2.312651 3.372739 23 O 5.931878 5.056805 6.060527 2.334823 3.353714 24 O 5.889740 5.637638 6.596481 2.437220 2.834836 25 O 6.358158 4.798285 5.783928 3.483865 4.520872 11 12 13 14 15 11 C 0.000000 12 H 1.081579 0.000000 13 H 2.381212 2.258086 0.000000 14 H 3.421658 4.047202 3.933373 0.000000 15 C 3.908590 4.171603 2.186939 3.544477 0.000000 16 H 4.230584 4.571009 2.519265 4.297249 1.092700 17 H 4.885794 5.065208 3.070835 4.003479 1.092720 18 C 3.834041 4.442133 3.191517 2.208937 1.774883 19 H 3.513850 4.321950 3.347062 2.420377 2.389564 20 H 4.913900 5.512191 4.069777 2.988718 2.199052 21 C 2.289841 3.350927 3.993737 2.822686 4.492384 22 C 1.472513 2.245304 2.638418 4.109722 3.915823 23 O 2.311957 3.337028 3.640749 3.793047 4.280915 24 O 3.463595 4.501945 5.053204 2.980245 5.188552 25 O 2.425956 2.822414 2.795798 5.158743 4.184968 16 17 18 19 20 16 H 0.000000 17 H 1.790680 0.000000 18 C 2.321861 2.251388 0.000000 19 H 2.546274 3.120126 1.092613 0.000000 20 H 2.560079 2.241775 1.092962 1.771348 0.000000 21 C 4.696892 5.423183 3.520787 2.766269 4.434392 22 C 3.846104 4.999477 3.906583 3.283124 4.869756 23 O 4.175552 5.322676 3.713233 2.812566 4.573553 24 O 5.395469 6.014769 3.880154 3.087458 4.611412 25 O 3.866005 5.259632 4.572343 3.986111 5.433635 21 22 23 24 25 21 C 0.000000 22 C 2.279818 0.000000 23 O 1.404080 1.398947 0.000000 24 O 1.202154 3.422103 2.283240 0.000000 25 O 3.428154 1.203137 2.288006 4.511495 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.671587 -1.050483 -0.602789 2 6 0 -1.558404 -1.486838 0.161495 3 6 0 -1.666978 1.405362 -0.020166 4 6 0 -2.382790 0.800473 -1.063105 5 1 0 -2.913638 -1.557345 -1.535258 6 1 0 -3.562699 -0.828342 -0.019891 7 1 0 -1.926996 0.884200 -2.054385 8 1 0 -3.460296 0.947801 -1.117224 9 6 0 1.159428 -0.659365 -1.293726 10 1 0 0.864504 -1.346335 -2.073974 11 6 0 1.087983 0.702141 -1.234824 12 1 0 0.668851 1.384165 -1.962137 13 1 0 -0.728992 1.896749 -0.264420 14 1 0 -0.755032 -2.035947 -0.332649 15 6 0 -1.870646 0.899160 1.311698 16 1 0 -1.375269 1.433414 2.126049 17 1 0 -2.927134 0.751664 1.548585 18 6 0 -1.274559 -0.770217 1.401543 19 1 0 -0.215300 -0.786730 1.668943 20 1 0 -1.853813 -1.077061 2.276116 21 6 0 1.898562 -1.105633 -0.086656 22 6 0 1.797115 1.171286 -0.032605 23 8 0 2.268459 0.038145 0.638870 24 8 0 2.152383 -2.216345 0.296838 25 8 0 1.963791 2.290508 0.376174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1083298 0.6298889 0.5191344 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.8627803167 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.004832 0.006474 -0.005083 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.813394501 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020193264 -0.013726563 0.005595212 2 6 -0.013223167 0.000763593 0.002385980 3 6 0.000836051 0.003023775 -0.000143159 4 6 -0.009950297 0.008228090 -0.008323814 5 1 0.000688794 0.000665178 -0.002427155 6 1 -0.000534775 -0.001244100 -0.000090579 7 1 -0.003038813 0.000422616 0.001046268 8 1 0.001019663 -0.001612000 0.001399481 9 6 0.001662894 0.024144261 0.000553780 10 1 -0.002299503 0.000253680 0.001895253 11 6 -0.001683136 -0.022303058 -0.010290622 12 1 0.000486071 0.000440929 -0.000471083 13 1 0.003910479 -0.001159266 0.002359784 14 1 -0.001075219 0.003953610 0.000651548 15 6 0.006259372 -0.003996772 0.001774975 16 1 -0.000105259 -0.000498222 -0.001430923 17 1 0.000815331 0.001154565 0.001129839 18 6 -0.006450652 0.004928876 -0.001225692 19 1 0.001240223 -0.000081542 0.001819219 20 1 -0.001860880 -0.000663133 0.000191718 21 6 -0.000093121 -0.000467554 0.000901017 22 6 0.001658094 -0.000615303 0.004729269 23 8 0.000286140 -0.001021993 0.000040498 24 8 -0.000786989 0.003049340 -0.000726354 25 8 0.002045433 -0.003639007 -0.001344462 ------------------------------------------------------------------- Cartesian Forces: Max 0.024144261 RMS 0.005794073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019117931 RMS 0.002553958 Search for a saddle point. Step number 41 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02274 -0.00045 0.00450 0.00581 0.00791 Eigenvalues --- 0.01020 0.01180 0.01502 0.01844 0.02281 Eigenvalues --- 0.02612 0.02925 0.03082 0.03187 0.03749 Eigenvalues --- 0.03893 0.04017 0.04170 0.04459 0.04540 Eigenvalues --- 0.04693 0.05008 0.05356 0.05655 0.05778 Eigenvalues --- 0.05902 0.06181 0.06322 0.06543 0.06839 Eigenvalues --- 0.07294 0.07419 0.08026 0.09372 0.09692 Eigenvalues --- 0.10311 0.10614 0.10911 0.12991 0.14313 Eigenvalues --- 0.16782 0.17545 0.17789 0.21371 0.23389 Eigenvalues --- 0.24216 0.24642 0.25517 0.27071 0.27782 Eigenvalues --- 0.28045 0.28148 0.28327 0.28669 0.28941 Eigenvalues --- 0.28980 0.29194 0.29322 0.29536 0.29546 Eigenvalues --- 0.29748 0.32090 0.33235 0.33869 0.39550 Eigenvalues --- 0.43406 0.50113 0.64046 4.63751 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D22 D9 1 0.44762 0.34102 -0.19187 -0.16366 0.16115 D23 D50 R27 D70 D27 1 -0.15563 -0.15379 0.14791 0.13514 -0.13502 RFO step: Lambda0=4.150999325D-06 Lambda=-4.10188510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07436157 RMS(Int)= 0.00269032 Iteration 2 RMS(Cart)= 0.00320233 RMS(Int)= 0.00062727 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00062724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68162 -0.01520 0.00000 -0.02169 -0.02102 2.66060 R2 3.64542 0.01010 0.00000 -0.01762 -0.01713 3.62829 R3 2.05711 0.00067 0.00000 0.00240 0.00240 2.05951 R4 2.05555 0.00004 0.00000 0.00213 0.00213 2.05767 R5 6.03204 0.00258 0.00000 -0.11680 -0.11651 5.91554 R6 2.06240 -0.00255 0.00000 -0.00677 -0.00677 2.05563 R7 2.75915 -0.00131 0.00000 -0.02502 -0.02535 2.73380 R8 2.64966 0.00636 0.00000 0.02093 0.02084 2.67051 R9 5.84281 0.00254 0.00000 0.02842 0.02802 5.87083 R10 2.05358 -0.00048 0.00000 0.00097 0.00097 2.05456 R11 2.71988 0.00294 0.00000 -0.00433 -0.00426 2.71563 R12 2.06784 -0.00046 0.00000 -0.00308 -0.00308 2.06476 R13 2.05768 0.00000 0.00000 0.00007 0.00007 2.05775 R14 2.04204 -0.00004 0.00000 0.00057 0.00057 2.04261 R15 2.57882 -0.01912 0.00000 -0.00683 -0.00715 2.57167 R16 2.80450 0.00034 0.00000 -0.00660 -0.00656 2.79795 R17 2.04389 -0.00007 0.00000 -0.00045 -0.00045 2.04344 R18 2.78265 0.00435 0.00000 0.01149 0.01139 2.79403 R19 2.06490 -0.00093 0.00000 -0.00260 -0.00260 2.06231 R20 2.06494 -0.00007 0.00000 -0.00155 -0.00155 2.06340 R21 3.35404 -0.00693 0.00000 0.04952 0.04910 3.40314 R22 2.06474 0.00049 0.00000 -0.00003 -0.00003 2.06472 R23 2.06540 0.00022 0.00000 -0.00112 -0.00112 2.06428 R24 2.65333 -0.00566 0.00000 -0.00969 -0.00957 2.64375 R25 2.27174 -0.00299 0.00000 0.00133 0.00133 2.27307 R26 2.64363 -0.00389 0.00000 -0.00184 -0.00181 2.64181 R27 2.27360 -0.00374 0.00000 -0.01797 -0.01797 2.25563 A1 1.88192 0.00088 0.00000 0.02505 0.02418 1.90609 A2 2.08587 0.00004 0.00000 -0.00666 -0.00643 2.07945 A3 2.00075 -0.00043 0.00000 -0.00696 -0.00721 1.99353 A4 1.85006 -0.00179 0.00000 -0.00971 -0.00896 1.84110 A5 1.62539 0.00112 0.00000 0.00855 0.00850 1.63388 A6 1.95191 0.00032 0.00000 -0.00374 -0.00388 1.94803 A7 1.92055 0.00160 0.00000 0.02285 0.02239 1.94294 A8 2.08094 -0.00069 0.00000 -0.00951 -0.00827 2.07266 A9 2.04767 0.00188 0.00000 0.00515 0.00361 2.05128 A10 0.79155 -0.00076 0.00000 -0.09460 -0.09428 0.69727 A11 1.66537 -0.00140 0.00000 0.02673 0.02639 1.69176 A12 2.08103 -0.00105 0.00000 -0.01264 -0.01347 2.06756 A13 1.63539 -0.00045 0.00000 0.02456 0.02392 1.65931 A14 2.05843 0.00030 0.00000 0.00628 0.00594 2.06437 A15 2.05368 0.00094 0.00000 0.01414 0.01398 2.06765 A16 0.71584 0.00076 0.00000 -0.04254 -0.04250 0.67334 A17 1.99284 -0.00078 0.00000 -0.02901 -0.02924 1.96360 A18 2.08192 -0.00129 0.00000 -0.03862 -0.03912 2.04280 A19 1.88901 -0.00498 0.00000 0.00244 0.00018 1.88919 A20 1.93044 0.00108 0.00000 -0.01219 -0.01130 1.91914 A21 1.56434 0.00218 0.00000 0.02298 0.02396 1.58829 A22 2.01326 0.00174 0.00000 0.00624 0.00675 2.02001 A23 2.07577 0.00088 0.00000 -0.01394 -0.01377 2.06199 A24 1.93564 -0.00116 0.00000 -0.00272 -0.00298 1.93266 A25 1.50274 -0.00125 0.00000 -0.02222 -0.02167 1.48107 A26 1.76642 0.00183 0.00000 0.01242 0.01048 1.77690 A27 1.54610 -0.00115 0.00000 0.03050 0.03115 1.57725 A28 2.27989 -0.00096 0.00000 -0.01786 -0.01801 2.26187 A29 2.13180 -0.00154 0.00000 0.00180 0.00200 2.13380 A30 1.86605 0.00255 0.00000 0.01448 0.01434 1.88039 A31 1.86557 0.00066 0.00000 -0.00125 -0.00331 1.86226 A32 1.34433 0.00049 0.00000 0.02970 0.03059 1.37492 A33 1.60670 -0.00133 0.00000 -0.01594 -0.01554 1.59116 A34 2.24004 0.00149 0.00000 0.00654 0.00591 2.24595 A35 1.90487 -0.00159 0.00000 -0.01736 -0.01704 1.88784 A36 2.13499 0.00012 0.00000 0.00967 0.00990 2.14489 A37 2.04152 0.00017 0.00000 -0.00665 -0.00590 2.03562 A38 1.96588 0.00038 0.00000 0.01103 0.01152 1.97741 A39 1.90722 -0.00112 0.00000 0.01015 0.00735 1.91457 A40 1.92064 -0.00035 0.00000 0.00879 0.00829 1.92893 A41 1.84407 0.00042 0.00000 -0.00620 -0.00527 1.83880 A42 1.75868 0.00052 0.00000 -0.02032 -0.01927 1.73941 A43 1.93195 0.00207 0.00000 0.01337 0.01078 1.94273 A44 1.97024 0.00018 0.00000 0.01829 0.01900 1.98924 A45 2.02503 -0.00099 0.00000 -0.01289 -0.01238 2.01265 A46 1.93071 -0.00182 0.00000 -0.00987 -0.00957 1.92114 A47 1.69771 0.00022 0.00000 -0.02709 -0.02589 1.67182 A48 1.88992 0.00022 0.00000 0.01148 0.01095 1.90086 A49 1.88234 0.00169 0.00000 -0.00254 -0.00256 1.87978 A50 2.26848 0.00020 0.00000 -0.00132 -0.00131 2.26717 A51 2.13198 -0.00188 0.00000 0.00364 0.00362 2.13560 A52 1.87137 0.00206 0.00000 0.00642 0.00617 1.87754 A53 2.26593 0.00112 0.00000 0.00668 0.00680 2.27274 A54 2.14569 -0.00316 0.00000 -0.01311 -0.01300 2.13269 A55 1.89974 -0.00470 0.00000 -0.00146 -0.00150 1.89824 D1 -0.85055 0.00117 0.00000 -0.05083 -0.05125 -0.90181 D2 -1.70971 0.00136 0.00000 0.04787 0.04741 -1.66230 D3 1.02660 0.00150 0.00000 0.00044 -0.00054 1.02605 D4 1.26095 -0.00047 0.00000 -0.04736 -0.04738 1.21357 D5 0.40179 -0.00028 0.00000 0.05134 0.05128 0.45307 D6 3.13810 -0.00014 0.00000 0.00392 0.00333 3.14143 D7 -2.63345 -0.00044 0.00000 -0.07143 -0.07119 -2.70464 D8 2.79058 -0.00025 0.00000 0.02727 0.02746 2.81805 D9 -0.75629 -0.00011 0.00000 -0.02016 -0.02049 -0.77678 D10 -0.56390 0.00108 0.00000 0.08559 0.08594 -0.47796 D11 1.65725 0.00046 0.00000 0.08680 0.08681 1.74406 D12 -2.66667 0.00024 0.00000 0.09134 0.09144 -2.57523 D13 -2.81691 0.00163 0.00000 0.08423 0.08441 -2.73250 D14 -0.59576 0.00101 0.00000 0.08544 0.08527 -0.51048 D15 1.36351 0.00080 0.00000 0.08999 0.08990 1.45341 D16 1.48048 0.00125 0.00000 0.08711 0.08735 1.56783 D17 -2.58156 0.00063 0.00000 0.08831 0.08822 -2.49334 D18 -0.62229 0.00041 0.00000 0.09286 0.09285 -0.52944 D19 -1.14845 0.00275 0.00000 -0.05564 -0.05598 -1.20442 D20 1.13236 0.00166 0.00000 -0.07741 -0.07801 1.05434 D21 2.99929 0.00410 0.00000 -0.05612 -0.05621 2.94308 D22 0.80167 0.00031 0.00000 -0.08988 -0.09027 0.71141 D23 3.08247 -0.00077 0.00000 -0.11166 -0.11230 2.97017 D24 -1.33377 0.00166 0.00000 -0.09036 -0.09050 -1.42427 D25 3.01079 0.00079 0.00000 -0.08211 -0.08192 2.92887 D26 -0.99160 -0.00030 0.00000 -0.10388 -0.10395 -1.09555 D27 0.87534 0.00214 0.00000 -0.08259 -0.08215 0.79319 D28 -0.46701 -0.00227 0.00000 -0.09023 -0.09071 -0.55772 D29 -2.64200 -0.00160 0.00000 -0.10128 -0.10116 -2.74316 D30 1.44540 -0.00121 0.00000 -0.12285 -0.12313 1.32227 D31 1.55543 -0.00058 0.00000 -0.04484 -0.04577 1.50966 D32 -0.61957 0.00009 0.00000 -0.05589 -0.05622 -0.67579 D33 -2.81536 0.00048 0.00000 -0.07745 -0.07819 -2.89354 D34 2.26928 -0.00204 0.00000 -0.13691 -0.13729 2.13200 D35 0.09429 -0.00137 0.00000 -0.14796 -0.14774 -0.05345 D36 -2.10150 -0.00099 0.00000 -0.16952 -0.16970 -2.27120 D37 1.55888 -0.00247 0.00000 -0.07660 -0.07666 1.48222 D38 -0.61368 -0.00117 0.00000 -0.06695 -0.06674 -0.68041 D39 -2.97829 -0.00251 0.00000 -0.05303 -0.05336 -3.03165 D40 2.16552 -0.00204 0.00000 -0.11566 -0.11616 2.04937 D41 -0.00704 -0.00075 0.00000 -0.10602 -0.10623 -0.11327 D42 -2.37166 -0.00209 0.00000 -0.09210 -0.09286 -2.46451 D43 -0.53250 -0.00160 0.00000 -0.06314 -0.06274 -0.59523 D44 -2.70506 -0.00031 0.00000 -0.05350 -0.05281 -2.75787 D45 1.21351 -0.00165 0.00000 -0.03957 -0.03944 1.17408 D46 -1.07467 -0.00184 0.00000 -0.08450 -0.08333 -1.15800 D47 1.13387 -0.00022 0.00000 -0.07142 -0.07040 1.06348 D48 -3.00710 0.00019 0.00000 -0.06058 -0.05976 -3.06686 D49 2.94183 -0.00235 0.00000 -0.09734 -0.09697 2.84485 D50 -1.13282 -0.00073 0.00000 -0.08426 -0.08404 -1.21685 D51 1.00940 -0.00032 0.00000 -0.07342 -0.07340 0.93600 D52 1.06550 -0.00130 0.00000 -0.06461 -0.06463 1.00087 D53 -3.00914 0.00032 0.00000 -0.05154 -0.05170 -3.06084 D54 -0.86693 0.00073 0.00000 -0.04070 -0.04106 -0.90799 D55 -3.05130 -0.00057 0.00000 -0.05286 -0.05357 -3.10487 D56 -0.80039 -0.00054 0.00000 -0.03530 -0.03543 -0.83582 D57 1.13892 -0.00035 0.00000 -0.04804 -0.04827 1.09065 D58 1.34031 -0.00005 0.00000 -0.07362 -0.07281 1.26750 D59 -2.69196 -0.00002 0.00000 -0.05607 -0.05467 -2.74664 D60 -0.75266 0.00017 0.00000 -0.06881 -0.06751 -0.82017 D61 0.54001 -0.00055 0.00000 -0.01156 -0.01237 0.52763 D62 2.79092 -0.00052 0.00000 0.00600 0.00576 2.79668 D63 -1.55296 -0.00033 0.00000 -0.00674 -0.00707 -1.56003 D64 -0.08440 0.00109 0.00000 0.07903 0.07945 -0.00494 D65 -1.59614 -0.00045 0.00000 0.03968 0.04049 -1.55564 D66 1.63200 -0.00070 0.00000 0.05452 0.05495 1.68695 D67 1.56514 0.00075 0.00000 0.05529 0.05487 1.62001 D68 0.05341 -0.00078 0.00000 0.01594 0.01591 0.06932 D69 -3.00164 -0.00104 0.00000 0.03077 0.03036 -2.97128 D70 -1.68916 0.00122 0.00000 0.03964 0.03954 -1.64961 D71 3.08229 -0.00032 0.00000 0.00030 0.00058 3.08287 D72 0.02725 -0.00057 0.00000 0.01513 0.01504 0.04228 D73 -1.79060 -0.00126 0.00000 -0.03318 -0.03227 -1.82287 D74 1.32110 -0.00096 0.00000 -0.04139 -0.04056 1.28055 D75 3.01780 0.00082 0.00000 -0.02604 -0.02622 2.99158 D76 -0.15368 0.00112 0.00000 -0.03426 -0.03450 -0.18819 D77 -0.02281 0.00039 0.00000 -0.01037 -0.01059 -0.03340 D78 3.08889 0.00069 0.00000 -0.01858 -0.01887 3.07002 D79 1.87426 0.00036 0.00000 -0.02500 -0.02624 1.84802 D80 -1.24642 -0.00050 0.00000 -0.02376 -0.02482 -1.27124 D81 -0.02246 0.00040 0.00000 -0.01493 -0.01463 -0.03709 D82 3.14004 -0.00046 0.00000 -0.01369 -0.01321 3.12683 D83 -3.08375 0.00008 0.00000 -0.00109 -0.00106 -3.08481 D84 0.07876 -0.00079 0.00000 0.00014 0.00035 0.07911 D85 -0.65104 0.00028 0.00000 0.13021 0.13051 -0.52053 D86 1.54627 0.00069 0.00000 0.15654 0.15617 1.70244 D87 -2.76989 0.00050 0.00000 0.15385 0.15394 -2.61596 D88 -2.86159 0.00049 0.00000 0.13614 0.13666 -2.72492 D89 -0.66428 0.00090 0.00000 0.16247 0.16232 -0.50196 D90 1.30274 0.00071 0.00000 0.15979 0.16009 1.46283 D91 1.42217 0.00052 0.00000 0.13666 0.13682 1.55899 D92 -2.66371 0.00093 0.00000 0.16299 0.16248 -2.50123 D93 -0.69668 0.00074 0.00000 0.16030 0.16025 -0.53644 D94 0.00881 -0.00024 0.00000 0.00068 0.00093 0.00973 D95 -3.10573 -0.00055 0.00000 0.00820 0.00854 -3.09719 D96 0.00746 -0.00015 0.00000 0.00834 0.00807 0.01552 D97 3.12991 0.00070 0.00000 0.00748 0.00706 3.13697 Item Value Threshold Converged? Maximum Force 0.019118 0.000450 NO RMS Force 0.002554 0.000300 NO Maximum Displacement 0.267929 0.001800 NO RMS Displacement 0.074501 0.001200 NO Predicted change in Energy=-2.444063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360340 -1.348734 0.415391 2 6 0 0.045327 -1.427370 0.428626 3 6 0 -0.862593 1.322172 0.442976 4 6 0 -1.888572 0.452126 0.010036 5 1 0 -1.920695 -1.978797 -0.275110 6 1 0 -1.816212 -1.333089 1.404119 7 1 0 -2.164586 0.531508 -1.044166 8 1 0 -2.775261 0.352860 0.634266 9 6 0 1.276808 -0.234134 -2.190313 10 1 0 0.838045 -1.095774 -2.673438 11 6 0 0.836049 1.052555 -2.144217 12 1 0 -0.082054 1.466963 -2.537474 13 1 0 -0.348404 1.923533 -0.302701 14 1 0 0.559865 -1.750834 -0.473548 15 6 0 -0.123204 0.974592 1.625177 16 1 0 0.637990 1.684797 1.952565 17 1 0 -0.760148 0.683019 2.462756 18 6 0 0.753957 -0.575462 1.358643 19 1 0 1.790562 -0.376066 1.076742 20 1 0 0.726588 -0.898322 2.401851 21 6 0 2.626863 -0.270515 -1.583492 22 6 0 1.909270 1.886871 -1.562677 23 8 0 2.968496 1.038483 -1.227047 24 8 0 3.348009 -1.207279 -1.361492 25 8 0 1.946014 3.062066 -1.356963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407928 0.000000 3 C 2.717030 2.895601 0.000000 4 C 1.920010 2.729045 1.413170 0.000000 5 H 1.089848 2.159759 3.540004 2.447800 0.000000 6 H 1.088874 2.103760 2.980537 2.266207 1.802127 7 H 2.512455 3.300006 2.128833 1.092624 2.636772 8 H 2.223809 3.341740 2.152779 1.088915 2.644593 9 C 3.871250 3.130367 3.732738 3.915625 4.115322 10 H 3.799704 3.218875 4.295424 4.126920 3.760632 11 C 4.140279 3.659889 3.106710 3.524894 4.503587 12 H 4.275697 4.146220 3.084362 3.283780 4.513553 13 H 3.499629 3.452306 1.087226 2.152896 4.207261 14 H 2.153853 1.087794 3.508100 3.328923 2.498904 15 C 2.896883 2.688784 1.437047 2.449117 3.945196 16 H 3.944431 3.515569 2.159190 3.417076 4.993128 17 H 2.946177 3.039773 2.120972 2.709702 3.990996 18 C 2.440887 1.446663 2.655691 3.139687 3.433986 19 H 3.363280 2.138022 3.213238 3.919156 4.262590 20 H 2.916190 2.153514 3.360547 3.792564 3.916842 21 C 4.588669 3.471492 4.338147 4.842591 5.030942 22 C 5.007220 4.292291 3.467673 4.353794 5.591946 23 O 5.209149 4.167325 4.188878 5.046315 5.823603 24 O 5.034469 3.763067 5.232915 5.661846 5.434585 25 O 5.790369 5.191914 3.762350 4.835754 6.444544 6 7 8 9 10 6 H 0.000000 7 H 3.097126 0.000000 8 H 2.086833 1.794986 0.000000 9 C 4.867691 3.707163 4.974141 0.000000 10 H 4.871126 3.783962 5.108369 1.080901 0.000000 11 C 5.031548 3.238118 4.609892 1.360868 2.212554 12 H 5.136512 2.728000 4.307497 2.204713 2.726296 13 H 3.958950 2.405415 3.038841 3.295440 4.017994 14 H 3.057104 3.599628 4.095833 2.400348 2.312143 15 C 2.870633 3.389536 2.898596 4.240167 4.867084 16 H 3.928300 4.262031 3.893873 4.610187 5.401065 17 H 2.510115 3.780728 2.740996 5.161532 5.665582 18 C 2.679895 3.939133 3.720468 3.603465 4.066383 19 H 3.745916 4.578770 4.644766 3.310247 3.935622 20 H 2.765922 4.719993 4.117372 4.672457 5.080351 21 C 5.458553 4.887954 5.872818 1.480609 2.251423 22 C 5.748847 4.324600 5.396720 2.300565 3.358196 23 O 5.953220 5.161298 6.076620 2.325778 3.344536 24 O 5.859489 5.789023 6.626577 2.433892 2.834353 25 O 6.410562 4.837209 5.796139 3.465147 4.499815 11 12 13 14 15 11 C 0.000000 12 H 1.081341 0.000000 13 H 2.356420 2.296435 0.000000 14 H 3.275119 3.876348 3.788815 0.000000 15 C 3.890318 4.191872 2.160536 3.507018 0.000000 16 H 4.150010 4.552622 2.473094 4.206625 1.091325 17 H 4.889642 5.106533 3.058784 4.035834 1.091902 18 C 3.863574 4.477739 3.196911 2.185427 1.800867 19 H 3.650565 4.468334 3.430189 2.409979 2.405734 20 H 4.948195 5.535830 4.053773 3.003746 2.198448 21 C 2.296071 3.356656 3.912350 2.774131 4.405532 22 C 1.478538 2.256529 2.585726 4.029888 3.889167 23 O 2.321364 3.347637 3.555216 3.761590 4.206884 24 O 3.468350 4.505534 4.958477 2.976180 5.072482 25 O 2.426917 2.837432 2.769852 5.085847 4.187167 16 17 18 19 20 16 H 0.000000 17 H 1.794057 0.000000 18 C 2.339864 2.257290 0.000000 19 H 2.518461 3.090116 1.092600 0.000000 20 H 2.623397 2.171343 1.092369 1.777837 0.000000 21 C 4.503616 5.362200 3.500989 2.790588 4.459613 22 C 3.743517 4.977867 3.991484 3.478723 4.987336 23 O 3.994861 5.257736 3.767598 2.948885 4.684684 24 O 5.166361 5.922420 3.811487 3.010240 4.596744 25 O 3.815858 5.251040 4.693306 4.215191 5.594672 21 22 23 24 25 21 C 0.000000 22 C 2.273694 0.000000 23 O 1.399014 1.397988 0.000000 24 O 1.202857 3.418217 2.281568 0.000000 25 O 3.408954 1.193630 2.270955 4.493654 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668857 -0.970828 -0.683623 2 6 0 -1.571166 -1.471901 0.041815 3 6 0 -1.639927 1.422514 0.088043 4 6 0 -2.432812 0.913685 -0.965275 5 1 0 -2.889805 -1.386557 -1.666537 6 1 0 -3.573040 -0.839006 -0.091405 7 1 0 -2.054878 1.095540 -1.974197 8 1 0 -3.508934 1.074362 -0.921939 9 6 0 1.141663 -0.651984 -1.287656 10 1 0 0.847941 -1.329634 -2.076874 11 6 0 1.075138 0.706469 -1.241372 12 1 0 0.657409 1.387884 -1.969708 13 1 0 -0.673452 1.855673 -0.157639 14 1 0 -0.742108 -1.916631 -0.504237 15 6 0 -1.782572 0.842002 1.394857 16 1 0 -1.182062 1.281024 2.193379 17 1 0 -2.822779 0.739219 1.710538 18 6 0 -1.309640 -0.894864 1.342380 19 1 0 -0.277581 -1.012898 1.681051 20 1 0 -1.983016 -1.216544 2.140100 21 6 0 1.878846 -1.108674 -0.087573 22 6 0 1.815478 1.163758 -0.046023 23 8 0 2.272746 0.027344 0.627653 24 8 0 2.106861 -2.224427 0.299683 25 8 0 2.016066 2.267895 0.360667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1096153 0.6313062 0.5194838 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 794.4636452626 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.018354 -0.003456 0.006050 Ang= -2.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.815921148 A.U. after 14 cycles NFock= 14 Conv=0.60D-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 0.007030745 -0.014192834 0.005420365 2 6 -0.004637025 0.003168976 0.000311134 3 6 0.001155650 -0.002316688 -0.000451030 4 6 -0.003645336 0.012019953 -0.002673800 5 1 0.000539817 0.001269272 -0.001775167 6 1 -0.000636409 -0.000958421 -0.000073208 7 1 -0.001522367 0.000349330 0.000423158 8 1 0.000985228 -0.000951791 0.001133162 9 6 -0.003532015 0.019719086 -0.005354945 10 1 -0.001875095 -0.000462511 0.002439932 11 6 0.005405912 -0.019434989 -0.007557951 12 1 0.000545968 0.000718358 -0.000241264 13 1 0.000280553 -0.000301035 0.000720793 14 1 0.000046755 0.000575187 0.000307936 15 6 -0.000257705 -0.001852471 -0.000219449 16 1 0.000057200 -0.000318433 -0.000655472 17 1 0.000102376 0.001126269 0.000708861 18 6 -0.001169648 0.002306671 0.002015602 19 1 0.000203816 -0.000379930 0.001218876 20 1 -0.000680943 -0.000408647 -0.000085432 21 6 0.001768586 -0.001151330 0.002371251 22 6 -0.000619213 -0.011629813 0.002910257 23 8 0.000856610 -0.002719466 -0.000287084 24 8 -0.001312670 0.003386156 -0.001487227 25 8 0.000909211 0.012439099 0.000880704 ------------------------------------------------------------------- Cartesian Forces: Max 0.019719086 RMS 0.004836880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015787705 RMS 0.001962778 Search for a saddle point. Step number 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02394 0.00251 0.00445 0.00548 0.00763 Eigenvalues --- 0.01000 0.01181 0.01511 0.01860 0.02279 Eigenvalues --- 0.02609 0.02917 0.03072 0.03138 0.03740 Eigenvalues --- 0.03890 0.03993 0.04144 0.04462 0.04545 Eigenvalues --- 0.04694 0.04984 0.05377 0.05651 0.05772 Eigenvalues --- 0.05880 0.06171 0.06319 0.06542 0.06846 Eigenvalues --- 0.07284 0.07430 0.08009 0.09373 0.09694 Eigenvalues --- 0.10298 0.10625 0.10909 0.13030 0.14311 Eigenvalues --- 0.16731 0.17754 0.17932 0.21353 0.23364 Eigenvalues --- 0.24421 0.24819 0.25537 0.27082 0.27976 Eigenvalues --- 0.28058 0.28162 0.28337 0.28671 0.28938 Eigenvalues --- 0.28984 0.29197 0.29328 0.29553 0.29576 Eigenvalues --- 0.29755 0.32100 0.33345 0.33949 0.39599 Eigenvalues --- 0.43422 0.50155 0.64044 4.63565 Eigenvectors required to have negative eigenvalues: R9 R5 D24 D22 D23 1 -0.44471 -0.30007 0.21786 0.18815 0.18418 D50 D27 D9 D49 R27 1 0.16952 0.15849 -0.15220 0.15053 -0.14871 RFO step: Lambda0=9.785826439D-04 Lambda=-2.24521679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03028153 RMS(Int)= 0.00048369 Iteration 2 RMS(Cart)= 0.00054363 RMS(Int)= 0.00012804 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66060 -0.00467 0.00000 -0.02501 -0.02492 2.63567 R2 3.62829 0.00886 0.00000 0.02190 0.02197 3.65026 R3 2.05951 0.00011 0.00000 0.00088 0.00088 2.06039 R4 2.05767 0.00019 0.00000 -0.00091 -0.00091 2.05677 R5 5.91554 0.00383 0.00000 -0.00828 -0.00835 5.90718 R6 2.05563 -0.00041 0.00000 -0.00042 -0.00042 2.05522 R7 2.73380 0.00084 0.00000 -0.00011 -0.00014 2.73366 R8 2.67051 -0.00121 0.00000 -0.00701 -0.00704 2.66346 R9 5.87083 0.00337 0.00000 0.00645 0.00651 5.87734 R10 2.05456 -0.00053 0.00000 0.00054 0.00054 2.05510 R11 2.71563 0.00036 0.00000 0.00548 0.00549 2.72112 R12 2.06476 0.00000 0.00000 -0.00132 -0.00132 2.06344 R13 2.05775 -0.00007 0.00000 -0.00050 -0.00050 2.05725 R14 2.04261 0.00004 0.00000 0.00136 0.00136 2.04397 R15 2.57167 -0.01579 0.00000 0.00052 0.00050 2.57217 R16 2.79795 0.00160 0.00000 -0.00267 -0.00267 2.79527 R17 2.04344 -0.00010 0.00000 -0.00048 -0.00048 2.04296 R18 2.79403 0.00308 0.00000 0.00482 0.00483 2.79886 R19 2.06231 -0.00036 0.00000 0.00023 0.00023 2.06254 R20 2.06340 0.00018 0.00000 0.00125 0.00125 2.06465 R21 3.40314 -0.00214 0.00000 -0.03584 -0.03592 3.36723 R22 2.06472 -0.00019 0.00000 0.00046 0.00046 2.06517 R23 2.06428 0.00006 0.00000 0.00079 0.00079 2.06507 R24 2.64375 -0.00403 0.00000 -0.00416 -0.00417 2.63959 R25 2.27307 -0.00370 0.00000 -0.00452 -0.00452 2.26855 R26 2.64181 -0.00114 0.00000 -0.00244 -0.00244 2.63937 R27 2.25563 0.01242 0.00000 0.00645 0.00645 2.26208 A1 1.90609 -0.00173 0.00000 0.00115 0.00087 1.90696 A2 2.07945 0.00069 0.00000 -0.00270 -0.00270 2.07675 A3 1.99353 0.00009 0.00000 0.00961 0.00968 2.00322 A4 1.84110 -0.00042 0.00000 -0.00562 -0.00548 1.83563 A5 1.63388 0.00139 0.00000 -0.00818 -0.00812 1.62577 A6 1.94803 -0.00009 0.00000 0.00274 0.00266 1.95069 A7 1.94294 0.00091 0.00000 -0.00383 -0.00422 1.93872 A8 2.07266 -0.00018 0.00000 0.01270 0.01272 2.08539 A9 2.05128 0.00080 0.00000 0.01537 0.01533 2.06660 A10 0.69727 0.00005 0.00000 0.02318 0.02350 0.72077 A11 1.69176 -0.00049 0.00000 0.00431 0.00448 1.69624 A12 2.06756 -0.00020 0.00000 -0.01087 -0.01175 2.05581 A13 1.65931 0.00027 0.00000 0.01971 0.01961 1.67892 A14 2.06437 -0.00006 0.00000 0.00986 0.00989 2.07426 A15 2.06765 0.00050 0.00000 0.00185 0.00182 2.06947 A16 0.67334 0.00026 0.00000 -0.01074 -0.01083 0.66251 A17 1.96360 -0.00010 0.00000 -0.02638 -0.02624 1.93736 A18 2.04280 -0.00002 0.00000 -0.01937 -0.01947 2.02333 A19 1.88919 -0.00155 0.00000 -0.00101 -0.00142 1.88777 A20 1.91914 0.00034 0.00000 0.00133 0.00140 1.92054 A21 1.58829 0.00054 0.00000 -0.01570 -0.01552 1.57277 A22 2.02001 0.00047 0.00000 0.01097 0.01111 2.03112 A23 2.06199 0.00034 0.00000 0.00004 -0.00005 2.06195 A24 1.93266 -0.00024 0.00000 -0.00162 -0.00170 1.93096 A25 1.48107 -0.00101 0.00000 0.02284 0.02296 1.50403 A26 1.77690 0.00166 0.00000 -0.01286 -0.01312 1.76378 A27 1.57725 -0.00126 0.00000 -0.01158 -0.01140 1.56585 A28 2.26187 -0.00019 0.00000 -0.00550 -0.00554 2.25633 A29 2.13380 -0.00101 0.00000 -0.00258 -0.00253 2.13127 A30 1.88039 0.00126 0.00000 0.00775 0.00774 1.88813 A31 1.86226 0.00049 0.00000 0.01069 0.01051 1.87277 A32 1.37492 0.00027 0.00000 -0.00726 -0.00718 1.36774 A33 1.59116 -0.00169 0.00000 0.01049 0.01063 1.60178 A34 2.24595 0.00046 0.00000 0.00407 0.00396 2.24990 A35 1.88784 0.00068 0.00000 -0.01061 -0.01057 1.87726 A36 2.14489 -0.00108 0.00000 0.00545 0.00546 2.15036 A37 2.03562 -0.00001 0.00000 -0.01257 -0.01253 2.02309 A38 1.97741 -0.00006 0.00000 0.00005 -0.00008 1.97732 A39 1.91457 -0.00005 0.00000 0.00697 0.00685 1.92142 A40 1.92893 -0.00016 0.00000 -0.00399 -0.00408 1.92486 A41 1.83880 -0.00063 0.00000 0.00354 0.00359 1.84239 A42 1.73941 0.00103 0.00000 0.01047 0.01051 1.74992 A43 1.94273 0.00004 0.00000 0.00549 0.00545 1.94818 A44 1.98924 0.00047 0.00000 -0.00458 -0.00463 1.98460 A45 2.01265 -0.00046 0.00000 -0.00833 -0.00838 2.00428 A46 1.92114 -0.00112 0.00000 -0.00027 -0.00028 1.92086 A47 1.67182 0.00128 0.00000 0.01410 0.01420 1.68602 A48 1.90086 -0.00019 0.00000 -0.00338 -0.00346 1.89740 A49 1.87978 0.00122 0.00000 -0.00188 -0.00189 1.87789 A50 2.26717 0.00010 0.00000 0.00206 0.00206 2.26923 A51 2.13560 -0.00131 0.00000 0.00002 0.00002 2.13561 A52 1.87754 0.00016 0.00000 0.00541 0.00537 1.88291 A53 2.27274 -0.00007 0.00000 -0.00324 -0.00329 2.26944 A54 2.13269 -0.00007 0.00000 -0.00253 -0.00259 2.13010 A55 1.89824 -0.00328 0.00000 -0.00065 -0.00065 1.89759 D1 -0.90181 0.00072 0.00000 -0.03959 -0.03955 -0.94136 D2 -1.66230 0.00030 0.00000 -0.06443 -0.06457 -1.72687 D3 1.02605 0.00122 0.00000 -0.02736 -0.02735 0.99871 D4 1.21357 -0.00083 0.00000 -0.04828 -0.04827 1.16530 D5 0.45307 -0.00125 0.00000 -0.07312 -0.07329 0.37978 D6 3.14143 -0.00033 0.00000 -0.03605 -0.03606 3.10536 D7 -2.70464 -0.00004 0.00000 -0.03494 -0.03485 -2.73949 D8 2.81805 -0.00045 0.00000 -0.05977 -0.05986 2.75818 D9 -0.77678 0.00046 0.00000 -0.02271 -0.02264 -0.79942 D10 -0.47796 0.00047 0.00000 0.04162 0.04157 -0.43639 D11 1.74406 0.00021 0.00000 0.05575 0.05566 1.79972 D12 -2.57523 0.00022 0.00000 0.04794 0.04788 -2.52734 D13 -2.73250 0.00100 0.00000 0.04802 0.04802 -2.68448 D14 -0.51048 0.00075 0.00000 0.06214 0.06212 -0.44837 D15 1.45341 0.00076 0.00000 0.05434 0.05434 1.50775 D16 1.56783 0.00072 0.00000 0.04890 0.04887 1.61670 D17 -2.49334 0.00046 0.00000 0.06302 0.06296 -2.43037 D18 -0.52944 0.00048 0.00000 0.05522 0.05519 -0.47425 D19 -1.20442 0.00150 0.00000 0.04913 0.04908 -1.15534 D20 1.05434 0.00120 0.00000 0.04728 0.04710 1.10144 D21 2.94308 0.00234 0.00000 0.05167 0.05169 2.99478 D22 0.71141 0.00019 0.00000 0.07291 0.07278 0.78419 D23 2.97017 -0.00011 0.00000 0.07105 0.07080 3.04097 D24 -1.42427 0.00102 0.00000 0.07544 0.07539 -1.34888 D25 2.92887 0.00048 0.00000 0.03071 0.03076 2.95963 D26 -1.09555 0.00019 0.00000 0.02886 0.02877 -1.06678 D27 0.79319 0.00132 0.00000 0.03324 0.03337 0.82656 D28 -0.55772 -0.00254 0.00000 -0.00385 -0.00380 -0.56151 D29 -2.74316 -0.00144 0.00000 -0.00436 -0.00420 -2.74736 D30 1.32227 -0.00119 0.00000 0.01238 0.01247 1.33474 D31 1.50966 -0.00143 0.00000 0.00084 0.00070 1.51036 D32 -0.67579 -0.00033 0.00000 0.00033 0.00030 -0.67549 D33 -2.89354 -0.00008 0.00000 0.01707 0.01697 -2.87658 D34 2.13200 -0.00163 0.00000 0.03933 0.03914 2.17114 D35 -0.05345 -0.00052 0.00000 0.03882 0.03874 -0.01471 D36 -2.27120 -0.00027 0.00000 0.05556 0.05541 -2.21580 D37 1.48222 -0.00105 0.00000 -0.03611 -0.03607 1.44615 D38 -0.68041 -0.00060 0.00000 -0.04498 -0.04488 -0.72530 D39 -3.03165 -0.00119 0.00000 -0.05584 -0.05582 -3.08748 D40 2.04937 -0.00042 0.00000 -0.04003 -0.04019 2.00918 D41 -0.11327 0.00003 0.00000 -0.04890 -0.04899 -0.16227 D42 -2.46451 -0.00056 0.00000 -0.05976 -0.05994 -2.52445 D43 -0.59523 -0.00131 0.00000 -0.01822 -0.01828 -0.61351 D44 -2.75787 -0.00086 0.00000 -0.02709 -0.02708 -2.78495 D45 1.17408 -0.00145 0.00000 -0.03795 -0.03803 1.13605 D46 -1.15800 -0.00108 0.00000 0.03169 0.03203 -1.12597 D47 1.06348 -0.00055 0.00000 0.03408 0.03429 1.09777 D48 -3.06686 -0.00130 0.00000 0.03809 0.03823 -3.02862 D49 2.84485 -0.00028 0.00000 0.03403 0.03420 2.87906 D50 -1.21685 0.00025 0.00000 0.03641 0.03646 -1.18039 D51 0.93600 -0.00050 0.00000 0.04042 0.04041 0.97641 D52 1.00087 -0.00039 0.00000 0.03470 0.03470 1.03557 D53 -3.06084 0.00014 0.00000 0.03708 0.03697 -3.02387 D54 -0.90799 -0.00061 0.00000 0.04109 0.04091 -0.86708 D55 -3.10487 0.00047 0.00000 -0.00403 -0.00403 -3.10890 D56 -0.83582 0.00016 0.00000 -0.02227 -0.02221 -0.85802 D57 1.09065 0.00135 0.00000 -0.00538 -0.00532 1.08533 D58 1.26750 -0.00013 0.00000 -0.01180 -0.01167 1.25583 D59 -2.74664 -0.00045 0.00000 -0.03004 -0.02984 -2.77648 D60 -0.82017 0.00074 0.00000 -0.01315 -0.01296 -0.83312 D61 0.52763 -0.00040 0.00000 0.00934 0.00916 0.53679 D62 2.79668 -0.00071 0.00000 -0.00890 -0.00902 2.78766 D63 -1.56003 0.00048 0.00000 0.00799 0.00786 -1.55217 D64 -0.00494 0.00016 0.00000 -0.02677 -0.02673 -0.03168 D65 -1.55564 -0.00071 0.00000 -0.02690 -0.02682 -1.58246 D66 1.68695 -0.00130 0.00000 -0.01486 -0.01483 1.67212 D67 1.62001 0.00018 0.00000 -0.00877 -0.00882 1.61119 D68 0.06932 -0.00069 0.00000 -0.00890 -0.00891 0.06040 D69 -2.97128 -0.00128 0.00000 0.00314 0.00307 -2.96820 D70 -1.64961 0.00067 0.00000 -0.01179 -0.01177 -1.66139 D71 3.08287 -0.00021 0.00000 -0.01192 -0.01186 3.07101 D72 0.04228 -0.00079 0.00000 0.00011 0.00013 0.04241 D73 -1.82287 -0.00094 0.00000 0.01315 0.01341 -1.80947 D74 1.28055 -0.00059 0.00000 0.01915 0.01937 1.29991 D75 2.99158 0.00099 0.00000 -0.00670 -0.00669 2.98488 D76 -0.18819 0.00134 0.00000 -0.00070 -0.00073 -0.18892 D77 -0.03340 0.00049 0.00000 -0.00360 -0.00365 -0.03706 D78 3.07002 0.00084 0.00000 0.00240 0.00231 3.07232 D79 1.84802 0.00070 0.00000 0.01694 0.01672 1.86474 D80 -1.27124 -0.00040 0.00000 0.03574 0.03555 -1.23570 D81 -0.03709 0.00069 0.00000 0.00327 0.00330 -0.03379 D82 3.12683 -0.00042 0.00000 0.02207 0.02213 -3.13423 D83 -3.08481 0.00005 0.00000 0.01447 0.01448 -3.07033 D84 0.07911 -0.00106 0.00000 0.03328 0.03331 0.11242 D85 -0.52053 0.00007 0.00000 0.01641 0.01651 -0.50401 D86 1.70244 -0.00013 0.00000 0.01434 0.01434 1.71678 D87 -2.61596 -0.00008 0.00000 0.01673 0.01672 -2.59924 D88 -2.72492 0.00052 0.00000 0.02526 0.02537 -2.69956 D89 -0.50196 0.00031 0.00000 0.02319 0.02319 -0.47877 D90 1.46283 0.00037 0.00000 0.02559 0.02557 1.48840 D91 1.55899 0.00051 0.00000 0.02449 0.02460 1.58359 D92 -2.50123 0.00030 0.00000 0.02243 0.02242 -2.47880 D93 -0.53644 0.00035 0.00000 0.02482 0.02481 -0.51163 D94 0.00973 -0.00014 0.00000 0.00542 0.00548 0.01522 D95 -3.09719 -0.00049 0.00000 -0.00008 0.00002 -3.09717 D96 0.01552 -0.00044 0.00000 -0.00526 -0.00534 0.01018 D97 3.13697 0.00056 0.00000 -0.02225 -0.02237 3.11460 Item Value Threshold Converged? Maximum Force 0.015788 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.127737 0.001800 NO RMS Displacement 0.030309 0.001200 NO Predicted change in Energy=-7.143582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341370 -1.359496 0.400547 2 6 0 0.052318 -1.404674 0.430360 3 6 0 -0.891135 1.325819 0.436592 4 6 0 -1.912411 0.446813 0.023222 5 1 0 -1.875047 -1.983284 -0.316988 6 1 0 -1.819093 -1.370195 1.378436 7 1 0 -2.230920 0.528736 -1.017999 8 1 0 -2.771916 0.314182 0.678066 9 6 0 1.271766 -0.231398 -2.197931 10 1 0 0.822316 -1.078248 -2.698672 11 6 0 0.841922 1.058401 -2.132079 12 1 0 -0.066441 1.492380 -2.526148 13 1 0 -0.373336 1.918472 -0.313960 14 1 0 0.595431 -1.753233 -0.445055 15 6 0 -0.128155 0.991288 1.611080 16 1 0 0.629928 1.717299 1.910206 17 1 0 -0.749980 0.718458 2.466999 18 6 0 0.749327 -0.538366 1.355729 19 1 0 1.784475 -0.333674 1.071344 20 1 0 0.730699 -0.869236 2.397055 21 6 0 2.620362 -0.299875 -1.594097 22 6 0 1.932852 1.863047 -1.535374 23 8 0 2.981676 0.996404 -1.219683 24 8 0 3.328299 -1.248032 -1.391774 25 8 0 1.980208 3.033580 -1.289367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394739 0.000000 3 C 2.723036 2.888898 0.000000 4 C 1.931635 2.730188 1.409444 0.000000 5 H 1.090311 2.146638 3.533572 2.454080 0.000000 6 H 1.088394 2.098146 3.002777 2.268663 1.803738 7 H 2.523685 3.324002 2.132182 1.091925 2.632167 8 H 2.219161 3.315437 2.149199 1.088650 2.659484 9 C 3.853982 3.125947 3.747503 3.941126 4.063187 10 H 3.790224 3.238872 4.306429 4.148886 3.710428 11 C 4.126401 3.640922 3.110157 3.550453 4.464116 12 H 4.280676 4.141011 3.079885 3.316641 4.497965 13 H 3.491803 3.431981 1.087512 2.155974 4.180771 14 H 2.149714 1.087574 3.530968 3.368791 2.484469 15 C 2.909204 2.677182 1.439955 2.449758 3.951855 16 H 3.953702 3.502898 2.153700 3.411500 4.992956 17 H 2.989625 3.049470 2.123997 2.719758 4.039278 18 C 2.440829 1.446589 2.647851 3.135443 3.431197 19 H 3.357557 2.135010 3.211809 3.921057 4.247444 20 H 2.918882 2.148204 3.360361 3.788549 3.923907 21 C 4.560342 3.451646 4.370033 4.870246 4.967250 22 C 4.985288 4.251884 3.485995 4.384175 5.547866 23 O 5.183062 4.131459 4.224976 5.079267 5.768982 24 O 5.003064 3.751901 5.269843 5.686805 5.363820 25 O 5.760886 5.135399 3.760318 4.854558 6.401362 6 7 8 9 10 6 H 0.000000 7 H 3.085197 0.000000 8 H 2.058037 1.793138 0.000000 9 C 4.862168 3.773441 4.992031 0.000000 10 H 4.866733 3.837878 5.124424 1.081620 0.000000 11 C 5.030189 3.311206 4.637953 1.361132 2.210584 12 H 5.148972 2.808576 4.356000 2.206793 2.725396 13 H 3.971115 2.424388 3.051401 3.298128 4.012078 14 H 3.049879 3.677486 4.107874 2.417848 2.363445 15 C 2.913760 3.398180 2.884174 4.238314 4.874458 16 H 3.976569 4.262806 3.880651 4.591968 5.393872 17 H 2.586589 3.791357 2.729826 5.172162 5.690732 18 C 2.699859 3.956661 3.685813 3.604951 4.090840 19 H 3.762231 4.607874 4.618992 3.310814 3.961460 20 H 2.791054 4.731607 4.077219 4.670492 5.100835 21 C 5.448881 4.955141 5.883574 1.479194 2.249204 22 C 5.746410 4.402847 5.425231 2.294061 3.352278 23 O 5.949655 5.237418 6.096777 2.321262 3.339824 24 O 5.846763 5.848207 6.628527 2.431617 2.831388 25 O 6.398836 4.907289 5.817955 3.462291 4.498220 11 12 13 14 15 11 C 0.000000 12 H 1.081088 0.000000 13 H 2.349922 2.273657 0.000000 14 H 3.288175 3.911909 3.799620 0.000000 15 C 3.867402 4.167920 2.150712 3.504805 0.000000 16 H 4.101117 4.496305 2.448249 4.194405 1.091448 17 H 4.878651 5.098794 3.052152 4.049623 1.092566 18 C 3.837062 4.456274 3.175577 2.177707 1.781859 19 H 3.617762 4.438729 3.412826 2.393416 2.388513 20 H 4.923537 5.518206 4.042254 2.979486 2.194752 21 C 2.301561 3.361519 3.939802 2.744612 4.415270 22 C 1.481094 2.261902 2.610254 4.006865 3.861073 23 O 2.326984 3.353186 3.595365 3.722192 4.205270 24 O 3.471275 4.507873 4.989041 2.935996 5.096936 25 O 2.430471 2.844942 2.781016 5.054112 4.126590 16 17 18 19 20 16 H 0.000000 17 H 1.792163 0.000000 18 C 2.325882 2.249989 0.000000 19 H 2.498632 3.078685 1.092843 0.000000 20 H 2.633884 2.172113 1.092786 1.776170 0.000000 21 C 4.506769 5.374822 3.501303 2.793641 4.452448 22 C 3.686580 4.952440 3.940303 3.412122 4.937058 23 O 3.980780 5.253012 3.737867 2.907095 4.650624 24 O 5.193984 5.948913 3.834513 3.047358 4.609364 25 O 3.713909 5.188835 4.611985 4.116998 5.512074 21 22 23 24 25 21 C 0.000000 22 C 2.270320 0.000000 23 O 1.396809 1.396697 0.000000 24 O 1.200462 3.412727 2.277555 0.000000 25 O 3.408018 1.197042 2.271097 4.489993 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628261 -1.052221 -0.647499 2 6 0 -1.528734 -1.474117 0.099722 3 6 0 -1.684221 1.409806 0.032308 4 6 0 -2.480194 0.844102 -0.984027 5 1 0 -2.807414 -1.502277 -1.624296 6 1 0 -3.549924 -0.940368 -0.079495 7 1 0 -2.151308 1.017345 -2.010731 8 1 0 -3.561329 0.944672 -0.905334 9 6 0 1.152021 -0.655691 -1.284215 10 1 0 0.872830 -1.344948 -2.069633 11 6 0 1.057038 0.701810 -1.255060 12 1 0 0.635114 1.368999 -1.993702 13 1 0 -0.724148 1.845440 -0.234462 14 1 0 -0.690406 -1.950265 -0.403573 15 6 0 -1.783169 0.871810 1.364314 16 1 0 -1.171689 1.362559 2.123600 17 1 0 -2.813288 0.771412 1.714278 18 6 0 -1.276802 -0.836560 1.373562 19 1 0 -0.239724 -0.918272 1.708374 20 1 0 -1.933722 -1.157919 2.185576 21 6 0 1.896841 -1.092168 -0.083072 22 6 0 1.792674 1.175644 -0.060086 23 8 0 2.274146 0.054524 0.619646 24 8 0 2.146548 -2.198372 0.310718 25 8 0 1.958289 2.287489 0.351352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1116096 0.6328235 0.5209702 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 795.1657550844 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.011191 -0.001500 -0.008025 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.816827260 A.U. after 13 cycles NFock= 13 Conv=0.75D-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 0.001314762 -0.017976443 0.004633924 2 6 0.003376151 0.000000287 -0.001645487 3 6 0.001467780 -0.003018770 -0.002093689 4 6 -0.005347151 0.016497994 -0.001904315 5 1 0.000468484 0.000838003 -0.000865628 6 1 -0.000568680 0.000228545 -0.000030988 7 1 -0.000630175 0.000142232 -0.000171666 8 1 0.001160431 -0.000185094 0.000915029 9 6 -0.006145180 0.017923139 -0.006285369 10 1 -0.001770765 -0.000499554 0.002960735 11 6 0.009532091 -0.019383831 -0.007511163 12 1 0.000551566 0.000690655 0.000053841 13 1 -0.001228630 -0.000221215 -0.000242350 14 1 -0.001071342 0.001303435 -0.001072610 15 6 0.000666569 -0.003684049 0.001928472 16 1 0.000068009 -0.000365240 -0.000160539 17 1 -0.000102330 0.001266465 0.000494912 18 6 -0.001357792 0.004934679 0.004998582 19 1 0.000112687 -0.000511504 0.001240354 20 1 -0.000250408 -0.000173538 0.000154608 21 6 -0.000154192 0.001455114 0.000827097 22 6 -0.002991879 -0.004930874 0.005280998 23 8 0.000739850 -0.001351932 -0.000116935 24 8 0.000942517 -0.000115377 -0.000665626 25 8 0.001217627 0.007136874 -0.000722186 ------------------------------------------------------------------- Cartesian Forces: Max 0.019383831 RMS 0.004924517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015153748 RMS 0.001916691 Search for a saddle point. Step number 43 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01491 0.00041 0.00253 0.00465 0.00731 Eigenvalues --- 0.01000 0.01202 0.01549 0.01781 0.02282 Eigenvalues --- 0.02600 0.02898 0.03073 0.03198 0.03738 Eigenvalues --- 0.03874 0.03976 0.04069 0.04453 0.04562 Eigenvalues --- 0.04694 0.05045 0.05372 0.05611 0.05775 Eigenvalues --- 0.05842 0.06181 0.06318 0.06554 0.06848 Eigenvalues --- 0.07301 0.07418 0.08040 0.09368 0.09696 Eigenvalues --- 0.10318 0.10647 0.10921 0.13051 0.14372 Eigenvalues --- 0.16602 0.17826 0.18025 0.21354 0.23322 Eigenvalues --- 0.24341 0.24894 0.25551 0.27021 0.28019 Eigenvalues --- 0.28097 0.28183 0.28339 0.28673 0.28937 Eigenvalues --- 0.28984 0.29200 0.29329 0.29558 0.29565 Eigenvalues --- 0.29754 0.32099 0.33392 0.33965 0.39539 Eigenvalues --- 0.43402 0.50026 0.64058 4.63599 Eigenvectors required to have negative eigenvalues: R9 R5 D70 D24 D50 1 0.52311 0.33914 0.17971 -0.16807 -0.16198 D27 D42 D49 D22 D23 1 -0.15653 -0.15567 -0.14640 -0.14250 -0.13945 RFO step: Lambda0=8.528124663D-04 Lambda=-5.18233976D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06513204 RMS(Int)= 0.00237008 Iteration 2 RMS(Cart)= 0.00263799 RMS(Int)= 0.00077994 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00077993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 0.00159 0.00000 -0.00234 -0.00250 2.63318 R2 3.65026 0.01194 0.00000 0.15568 0.15584 3.80610 R3 2.06039 -0.00014 0.00000 -0.00475 -0.00475 2.05564 R4 2.05677 0.00022 0.00000 -0.00520 -0.00520 2.05156 R5 5.90718 0.00336 0.00000 -0.05292 -0.05399 5.85319 R6 2.05522 -0.00009 0.00000 -0.00134 -0.00134 2.05388 R7 2.73366 0.00414 0.00000 0.05139 0.05157 2.78522 R8 2.66346 -0.00235 0.00000 -0.03819 -0.03824 2.62522 R9 5.87734 0.00370 0.00000 0.02393 0.02515 5.90249 R10 2.05510 -0.00053 0.00000 -0.00050 -0.00050 2.05460 R11 2.72112 0.00326 0.00000 0.03749 0.03715 2.75827 R12 2.06344 0.00036 0.00000 -0.00031 -0.00031 2.06313 R13 2.05725 -0.00035 0.00000 -0.00678 -0.00678 2.05048 R14 2.04397 -0.00024 0.00000 -0.00096 -0.00096 2.04300 R15 2.57217 -0.01515 0.00000 -0.00045 -0.00036 2.57181 R16 2.79527 0.00182 0.00000 0.01396 0.01391 2.80919 R17 2.04296 -0.00021 0.00000 -0.00130 -0.00130 2.04166 R18 2.79886 0.00225 0.00000 -0.01957 -0.01966 2.77920 R19 2.06254 -0.00024 0.00000 0.00405 0.00405 2.06659 R20 2.06465 0.00013 0.00000 0.00342 0.00342 2.06807 R21 3.36723 -0.00238 0.00000 -0.09415 -0.09455 3.27268 R22 2.06517 -0.00031 0.00000 0.00021 0.00021 2.06538 R23 2.06507 0.00021 0.00000 0.00213 0.00213 2.06720 R24 2.63959 -0.00234 0.00000 0.00111 0.00130 2.64088 R25 2.26855 0.00054 0.00000 0.00646 0.00646 2.27501 R26 2.63937 -0.00116 0.00000 0.00766 0.00782 2.64720 R27 2.26208 0.00687 0.00000 -0.00645 -0.00645 2.25564 A1 1.90696 -0.00302 0.00000 -0.01804 -0.02012 1.88684 A2 2.07675 0.00103 0.00000 0.01503 0.01471 2.09146 A3 2.00322 0.00026 0.00000 0.02826 0.02633 2.02955 A4 1.83563 0.00041 0.00000 -0.00618 -0.00560 1.83003 A5 1.62577 0.00132 0.00000 -0.07276 -0.07072 1.55505 A6 1.95069 -0.00022 0.00000 0.02455 0.02253 1.97321 A7 1.93872 0.00049 0.00000 -0.02538 -0.02757 1.91115 A8 2.08539 -0.00060 0.00000 -0.00009 -0.00081 2.08458 A9 2.06660 -0.00005 0.00000 0.00792 0.00920 2.07580 A10 0.72077 0.00003 0.00000 0.03540 0.03701 0.75778 A11 1.69624 0.00017 0.00000 0.03110 0.03087 1.72711 A12 2.05581 0.00087 0.00000 0.01272 0.01060 2.06641 A13 1.67892 0.00038 0.00000 0.05133 0.05108 1.73000 A14 2.07426 -0.00070 0.00000 0.00138 0.00256 2.07682 A15 2.06947 0.00082 0.00000 -0.00411 -0.00439 2.06508 A16 0.66251 0.00006 0.00000 -0.03330 -0.03228 0.63022 A17 1.93736 0.00006 0.00000 -0.04016 -0.03961 1.89775 A18 2.02333 0.00055 0.00000 -0.00463 -0.00569 2.01763 A19 1.88777 -0.00095 0.00000 -0.00580 -0.00703 1.88073 A20 1.92054 0.00012 0.00000 0.00200 0.00215 1.92269 A21 1.57277 0.00054 0.00000 -0.07392 -0.07323 1.49954 A22 2.03112 0.00015 0.00000 0.02559 0.02553 2.05665 A23 2.06195 0.00001 0.00000 0.00646 0.00504 2.06698 A24 1.93096 0.00013 0.00000 0.01972 0.01865 1.94961 A25 1.50403 -0.00108 0.00000 0.01817 0.01901 1.52304 A26 1.76378 0.00198 0.00000 0.01368 0.01091 1.77469 A27 1.56585 -0.00138 0.00000 -0.00410 -0.00293 1.56292 A28 2.25633 0.00038 0.00000 0.01160 0.01126 2.26759 A29 2.13127 -0.00077 0.00000 0.00562 0.00568 2.13695 A30 1.88813 0.00044 0.00000 -0.02110 -0.02124 1.86689 A31 1.87277 0.00063 0.00000 -0.00962 -0.01187 1.86090 A32 1.36774 0.00010 0.00000 -0.05192 -0.05167 1.31607 A33 1.60178 -0.00219 0.00000 0.03760 0.03828 1.64006 A34 2.24990 0.00009 0.00000 -0.01470 -0.01572 2.23419 A35 1.87726 0.00199 0.00000 0.02681 0.02665 1.90391 A36 2.15036 -0.00199 0.00000 -0.00881 -0.00812 2.14224 A37 2.02309 0.00027 0.00000 -0.02358 -0.02326 1.99983 A38 1.97732 -0.00039 0.00000 -0.01516 -0.01628 1.96105 A39 1.92142 0.00012 0.00000 0.02314 0.02193 1.94335 A40 1.92486 -0.00023 0.00000 -0.01056 -0.01132 1.91354 A41 1.84239 -0.00128 0.00000 -0.00285 -0.00235 1.84004 A42 1.74992 0.00163 0.00000 0.04036 0.04102 1.79095 A43 1.94818 0.00035 0.00000 0.02131 0.02125 1.96943 A44 1.98460 0.00026 0.00000 -0.02310 -0.02355 1.96106 A45 2.00428 -0.00018 0.00000 -0.01477 -0.01570 1.98858 A46 1.92086 -0.00141 0.00000 -0.01068 -0.01060 1.91026 A47 1.68602 0.00135 0.00000 0.04733 0.04754 1.73356 A48 1.89740 -0.00031 0.00000 -0.01031 -0.01070 1.88670 A49 1.87789 0.00106 0.00000 0.00485 0.00458 1.88247 A50 2.26923 -0.00017 0.00000 -0.00535 -0.00521 2.26402 A51 2.13561 -0.00089 0.00000 0.00035 0.00046 2.13608 A52 1.88291 -0.00042 0.00000 -0.01069 -0.01103 1.87188 A53 2.26944 0.00030 0.00000 0.00835 0.00852 2.27796 A54 2.13010 0.00018 0.00000 0.00230 0.00246 2.13256 A55 1.89759 -0.00303 0.00000 0.00207 0.00194 1.89953 D1 -0.94136 0.00062 0.00000 -0.08270 -0.08098 -1.02234 D2 -1.72687 0.00037 0.00000 -0.11286 -0.11173 -1.83860 D3 0.99871 0.00116 0.00000 -0.05595 -0.05562 0.94309 D4 1.16530 -0.00064 0.00000 -0.09541 -0.09508 1.07022 D5 0.37978 -0.00089 0.00000 -0.12558 -0.12582 0.25396 D6 3.10536 -0.00010 0.00000 -0.06867 -0.06971 3.03565 D7 -2.73949 0.00060 0.00000 0.00115 0.00283 -2.73665 D8 2.75818 0.00035 0.00000 -0.02902 -0.02791 2.73027 D9 -0.79942 0.00114 0.00000 0.02790 0.02820 -0.77122 D10 -0.43639 0.00048 0.00000 0.09167 0.09144 -0.34495 D11 1.79972 0.00007 0.00000 0.12154 0.12053 1.92025 D12 -2.52734 0.00044 0.00000 0.11389 0.11288 -2.41447 D13 -2.68448 0.00083 0.00000 0.08861 0.08951 -2.59496 D14 -0.44837 0.00043 0.00000 0.11849 0.11860 -0.32977 D15 1.50775 0.00080 0.00000 0.11084 0.11094 1.61870 D16 1.61670 0.00058 0.00000 0.08718 0.08805 1.70476 D17 -2.43037 0.00017 0.00000 0.11705 0.11714 -2.31323 D18 -0.47425 0.00054 0.00000 0.10940 0.10949 -0.36476 D19 -1.15534 0.00123 0.00000 0.12674 0.12661 -1.02873 D20 1.10144 0.00155 0.00000 0.14319 0.14322 1.24467 D21 2.99478 0.00184 0.00000 0.12163 0.12154 3.11632 D22 0.78419 -0.00021 0.00000 0.15285 0.15236 0.93654 D23 3.04097 0.00012 0.00000 0.16930 0.16897 -3.07324 D24 -1.34888 0.00040 0.00000 0.14774 0.14729 -1.20159 D25 2.95963 0.00099 0.00000 0.11099 0.11094 3.07057 D26 -1.06678 0.00131 0.00000 0.12744 0.12755 -0.93922 D27 0.82656 0.00160 0.00000 0.10589 0.10587 0.93243 D28 -0.56151 -0.00271 0.00000 -0.02162 -0.02129 -0.58280 D29 -2.74736 -0.00128 0.00000 -0.00624 -0.00539 -2.75275 D30 1.33474 -0.00092 0.00000 0.04196 0.04235 1.37709 D31 1.51036 -0.00202 0.00000 -0.02775 -0.02937 1.48099 D32 -0.67549 -0.00060 0.00000 -0.01237 -0.01346 -0.68896 D33 -2.87658 -0.00023 0.00000 0.03584 0.03427 -2.84230 D34 2.17114 -0.00228 0.00000 0.03127 0.03151 2.20265 D35 -0.01471 -0.00086 0.00000 0.04666 0.04741 0.03270 D36 -2.21580 -0.00049 0.00000 0.09486 0.09515 -2.12064 D37 1.44615 -0.00075 0.00000 -0.07279 -0.07296 1.37319 D38 -0.72530 -0.00024 0.00000 -0.08955 -0.08908 -0.81438 D39 -3.08748 -0.00066 0.00000 -0.16316 -0.16324 3.03247 D40 2.00918 0.00012 0.00000 -0.07364 -0.07458 1.93460 D41 -0.16227 0.00063 0.00000 -0.09040 -0.09069 -0.25296 D42 -2.52445 0.00021 0.00000 -0.16401 -0.16486 -2.68931 D43 -0.61351 -0.00143 0.00000 -0.05708 -0.05763 -0.67113 D44 -2.78495 -0.00092 0.00000 -0.07384 -0.07375 -2.85870 D45 1.13605 -0.00134 0.00000 -0.14745 -0.14791 0.98814 D46 -1.12597 -0.00139 0.00000 0.09312 0.09312 -1.03286 D47 1.09777 -0.00129 0.00000 0.06574 0.06671 1.16448 D48 -3.02862 -0.00285 0.00000 0.05335 0.05372 -2.97491 D49 2.87906 0.00059 0.00000 0.14058 0.14076 3.01982 D50 -1.18039 0.00069 0.00000 0.11320 0.11435 -1.06603 D51 0.97641 -0.00087 0.00000 0.10081 0.10136 1.07777 D52 1.03557 -0.00023 0.00000 0.10031 0.09894 1.13451 D53 -3.02387 -0.00012 0.00000 0.07293 0.07253 -2.95134 D54 -0.86708 -0.00168 0.00000 0.06054 0.05954 -0.80754 D55 -3.10890 0.00097 0.00000 0.02048 0.02027 -3.08863 D56 -0.85802 0.00052 0.00000 -0.03202 -0.03150 -0.88952 D57 1.08533 0.00237 0.00000 0.02291 0.02309 1.10842 D58 1.25583 -0.00007 0.00000 -0.01438 -0.01423 1.24160 D59 -2.77648 -0.00052 0.00000 -0.06688 -0.06599 -2.84247 D60 -0.83312 0.00133 0.00000 -0.01195 -0.01141 -0.84453 D61 0.53679 -0.00016 0.00000 0.03482 0.03425 0.57104 D62 2.78766 -0.00062 0.00000 -0.01769 -0.01751 2.77015 D63 -1.55217 0.00123 0.00000 0.03725 0.03707 -1.51510 D64 -0.03168 -0.00034 0.00000 -0.09432 -0.09402 -0.12570 D65 -1.58246 -0.00100 0.00000 -0.01382 -0.01342 -1.59588 D66 1.67212 -0.00182 0.00000 -0.04658 -0.04631 1.62581 D67 1.61119 -0.00001 0.00000 -0.05603 -0.05641 1.55478 D68 0.06040 -0.00067 0.00000 0.02447 0.02419 0.08460 D69 -2.96820 -0.00149 0.00000 -0.00829 -0.00870 -2.97690 D70 -1.66139 0.00038 0.00000 -0.09003 -0.08980 -1.75119 D71 3.07101 -0.00028 0.00000 -0.00953 -0.00920 3.06181 D72 0.04241 -0.00111 0.00000 -0.04229 -0.04209 0.00031 D73 -1.80947 -0.00087 0.00000 0.01798 0.01962 -1.78985 D74 1.29991 -0.00078 0.00000 0.01246 0.01400 1.31392 D75 2.98488 0.00123 0.00000 -0.00059 -0.00073 2.98415 D76 -0.18892 0.00132 0.00000 -0.00612 -0.00634 -0.19526 D77 -0.03706 0.00078 0.00000 0.02972 0.02887 -0.00819 D78 3.07232 0.00087 0.00000 0.02420 0.02325 3.09558 D79 1.86474 0.00115 0.00000 0.04773 0.04726 1.91200 D80 -1.23570 -0.00062 0.00000 0.04901 0.04860 -1.18709 D81 -0.03379 0.00096 0.00000 0.04119 0.04141 0.00762 D82 -3.13423 -0.00081 0.00000 0.04246 0.04276 -3.09147 D83 -3.07033 0.00005 0.00000 0.01139 0.01138 -3.05895 D84 0.11242 -0.00172 0.00000 0.01266 0.01273 0.12515 D85 -0.50401 0.00029 0.00000 0.02763 0.02833 -0.47569 D86 1.71678 -0.00021 0.00000 0.00512 0.00508 1.72185 D87 -2.59924 -0.00034 0.00000 0.01182 0.01138 -2.58786 D88 -2.69956 0.00071 0.00000 0.04434 0.04516 -2.65440 D89 -0.47877 0.00022 0.00000 0.02182 0.02191 -0.45686 D90 1.48840 0.00008 0.00000 0.02853 0.02821 1.51661 D91 1.58359 0.00074 0.00000 0.04106 0.04205 1.62564 D92 -2.47880 0.00025 0.00000 0.01854 0.01880 -2.46001 D93 -0.51163 0.00011 0.00000 0.02525 0.02509 -0.48654 D94 0.01522 -0.00023 0.00000 -0.00247 -0.00215 0.01306 D95 -3.09717 -0.00032 0.00000 0.00267 0.00309 -3.09408 D96 0.01018 -0.00055 0.00000 -0.02297 -0.02297 -0.01279 D97 3.11460 0.00106 0.00000 -0.02392 -0.02397 3.09062 Item Value Threshold Converged? Maximum Force 0.015154 0.000450 NO RMS Force 0.001917 0.000300 NO Maximum Displacement 0.241637 0.001800 NO RMS Displacement 0.065107 0.001200 NO Predicted change in Energy=-3.696567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298100 -1.418899 0.365090 2 6 0 0.093030 -1.382863 0.436304 3 6 0 -0.945463 1.331824 0.414594 4 6 0 -1.957072 0.456412 0.040169 5 1 0 -1.785435 -2.021838 -0.397975 6 1 0 -1.828051 -1.422590 1.312589 7 1 0 -2.358789 0.544171 -0.971200 8 1 0 -2.733783 0.225544 0.761823 9 6 0 1.233936 -0.230403 -2.202616 10 1 0 0.737832 -1.044696 -2.712135 11 6 0 0.883937 1.081107 -2.104625 12 1 0 -0.014750 1.558747 -2.467231 13 1 0 -0.427825 1.899124 -0.355037 14 1 0 0.680474 -1.755143 -0.398915 15 6 0 -0.156726 1.012051 1.600389 16 1 0 0.587240 1.767188 1.869145 17 1 0 -0.783321 0.787567 2.469094 18 6 0 0.734631 -0.457384 1.387170 19 1 0 1.764263 -0.221055 1.106894 20 1 0 0.737333 -0.814690 2.421082 21 6 0 2.608023 -0.355148 -1.649283 22 6 0 1.994525 1.831265 -1.498998 23 8 0 3.025729 0.916816 -1.248504 24 8 0 3.290757 -1.335246 -1.498895 25 8 0 2.079379 2.983309 -1.198416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393417 0.000000 3 C 2.773676 2.906625 0.000000 4 C 2.014102 2.782584 1.389206 0.000000 5 H 1.087796 2.152427 3.551460 2.522528 0.000000 6 H 1.085641 2.111873 3.028556 2.272960 1.812993 7 H 2.600842 3.421395 2.130332 1.091763 2.691045 8 H 2.218733 3.268610 2.131317 1.085065 2.700966 9 C 3.796952 3.097375 3.747016 3.960345 3.947477 10 H 3.708687 3.231531 4.272911 4.134127 3.560481 11 C 4.136521 3.626707 3.123465 3.614100 4.434690 12 H 4.305276 4.134634 3.036879 3.357798 4.498637 13 H 3.505031 3.415985 1.087250 2.139207 4.149566 14 H 2.147445 1.086864 3.582574 3.469931 2.480290 15 C 2.956048 2.674526 1.459613 2.446276 3.981286 16 H 3.995977 3.495726 2.157415 3.396588 5.012598 17 H 3.091977 3.100160 2.131543 2.717909 4.137278 18 C 2.470052 1.473876 2.640054 3.145584 3.461935 19 H 3.370929 2.143014 3.198957 3.930037 4.255327 20 H 2.955530 2.162705 3.386048 3.813694 3.970976 21 C 4.521842 3.425063 4.442153 4.934872 4.862726 22 C 4.987963 4.206150 3.543277 4.458069 5.508789 23 O 5.172499 4.089966 4.325332 5.167297 5.701437 24 O 4.953690 3.738010 5.359129 5.754864 5.239385 25 O 5.764664 5.067677 3.805112 4.920594 6.374088 6 7 8 9 10 6 H 0.000000 7 H 3.060315 0.000000 8 H 1.959602 1.801531 0.000000 9 C 4.811834 3.876084 4.973790 0.000000 10 H 4.788002 3.891582 5.072870 1.081111 0.000000 11 C 5.029983 3.476812 4.694296 1.360941 2.215729 12 H 5.144265 2.960066 4.426891 2.197793 2.721079 13 H 3.971826 2.438069 3.060342 3.272596 3.947245 14 H 3.054920 3.853762 4.114315 2.425797 2.420539 15 C 2.967092 3.417757 2.821881 4.235621 4.860896 16 H 4.039563 4.271114 3.825183 4.581247 5.377499 17 H 2.704396 3.791697 2.652347 5.189457 5.702300 18 C 2.739439 4.016749 3.589896 3.631445 4.141165 19 H 3.793509 4.680128 4.533315 3.351744 4.039421 20 H 2.859982 4.789578 3.985458 4.686853 5.138367 21 C 5.439749 5.092915 5.889442 1.486557 2.258926 22 C 5.753667 4.570178 5.481474 2.307391 3.364838 23 O 5.965836 5.404516 6.139321 2.331729 3.350256 24 O 5.840742 5.977293 6.621329 2.438526 2.841442 25 O 6.401961 5.069355 5.883396 3.471475 4.507318 11 12 13 14 15 11 C 0.000000 12 H 1.080399 0.000000 13 H 2.334723 2.178956 0.000000 14 H 3.315895 3.967762 3.818891 0.000000 15 C 3.849010 4.106648 2.164274 3.515037 0.000000 16 H 4.043462 4.382921 2.448417 4.190418 1.093593 17 H 4.876968 5.054970 3.055757 4.102871 1.094378 18 C 3.818622 4.413927 3.152732 2.208441 1.731826 19 H 3.575535 4.371149 3.381959 2.407381 2.335441 20 H 4.908927 5.485839 4.053297 2.973225 2.193140 21 C 2.289680 3.348278 3.996646 2.690511 4.480338 22 C 1.470690 2.246982 2.679745 3.974826 3.860724 23 O 2.312403 3.337946 3.700033 3.655323 4.272386 24 O 3.463878 4.498805 5.059389 2.863537 5.196201 25 O 2.422534 2.832781 2.858814 5.004904 4.088928 16 17 18 19 20 16 H 0.000000 17 H 1.788304 0.000000 18 C 2.280952 2.241571 0.000000 19 H 2.433006 3.059917 1.092953 0.000000 20 H 2.644476 2.209508 1.093915 1.770332 0.000000 21 C 4.578996 5.456009 3.569326 2.885554 4.503168 22 C 3.650883 4.954946 3.892969 3.325013 4.893734 23 O 4.048345 5.324106 3.752909 2.904126 4.658404 24 O 5.317687 6.070369 3.953959 3.218966 4.707140 25 O 3.621514 5.144606 4.509098 3.960013 5.415408 21 22 23 24 25 21 C 0.000000 22 C 2.275822 0.000000 23 O 1.397496 1.400837 0.000000 24 O 1.203883 3.421551 2.281386 0.000000 25 O 3.409991 1.193631 2.273429 4.495291 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556330 -1.225865 -0.582325 2 6 0 -1.451609 -1.483774 0.226802 3 6 0 -1.764999 1.387763 -0.096505 4 6 0 -2.556634 0.736860 -1.034339 5 1 0 -2.655901 -1.732521 -1.539762 6 1 0 -3.504998 -1.090937 -0.071993 7 1 0 -2.318173 0.879911 -2.090094 8 1 0 -3.627920 0.695983 -0.866881 9 6 0 1.136955 -0.672749 -1.268290 10 1 0 0.851671 -1.377016 -2.037330 11 6 0 1.050531 0.685349 -1.252118 12 1 0 0.605499 1.332558 -1.993959 13 1 0 -0.814443 1.810916 -0.411938 14 1 0 -0.589464 -1.995072 -0.193381 15 6 0 -1.826808 0.940787 1.291610 16 1 0 -1.219569 1.528054 1.986105 17 1 0 -2.854155 0.878359 1.663529 18 6 0 -1.265926 -0.689586 1.454441 19 1 0 -0.226876 -0.684851 1.793409 20 1 0 -1.894566 -1.010688 2.290117 21 6 0 1.934709 -1.070808 -0.078757 22 6 0 1.773217 1.199277 -0.078861 23 8 0 2.303260 0.094168 0.599472 24 8 0 2.221829 -2.168893 0.322626 25 8 0 1.901194 2.314948 0.325682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1073871 0.6275420 0.5165200 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.0881402524 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999651 0.023533 -0.001279 -0.011898 Ang= 3.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.820807704 A.U. after 14 cycles NFock= 14 Conv=0.49D-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 0.019045541 -0.023745604 0.007045954 2 6 -0.008770842 0.002933900 0.003124219 3 6 0.005534536 -0.007477261 -0.000388282 4 6 -0.012002678 0.027040404 -0.003311768 5 1 0.000285592 -0.001015934 -0.000826857 6 1 0.000179292 -0.000102502 -0.000155476 7 1 0.000408444 -0.000983463 -0.000177352 8 1 -0.000202489 0.001093946 0.000301130 9 6 0.003629223 0.023203318 -0.003661891 10 1 -0.002068697 -0.000316705 0.003126076 11 6 -0.003358814 -0.021384690 -0.011749064 12 1 0.000136493 0.001119522 -0.000466063 13 1 -0.001808956 0.000929823 0.000296273 14 1 -0.000346138 0.002535388 -0.000991386 15 6 0.003350955 -0.005833398 0.001141570 16 1 -0.001196752 -0.000449870 0.000504337 17 1 0.000118754 0.001180154 -0.000001026 18 6 -0.007382453 0.004524166 -0.000522569 19 1 0.000575538 -0.000684142 0.000857421 20 1 0.000194386 -0.000824454 -0.000142821 21 6 0.000792512 -0.004356053 0.002394722 22 6 0.002422667 -0.012335398 0.004437442 23 8 0.000931232 -0.002105065 0.000310461 24 8 -0.002003457 0.005227087 -0.001781590 25 8 0.001536111 0.011826829 0.000636538 ------------------------------------------------------------------- Cartesian Forces: Max 0.027040404 RMS 0.007081211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020751812 RMS 0.002795148 Search for a saddle point. Step number 44 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01391 -0.00388 0.00351 0.00466 0.00746 Eigenvalues --- 0.01014 0.01194 0.01548 0.01740 0.02284 Eigenvalues --- 0.02600 0.02901 0.03069 0.03264 0.03723 Eigenvalues --- 0.03881 0.03949 0.04069 0.04449 0.04578 Eigenvalues --- 0.04702 0.05065 0.05330 0.05599 0.05771 Eigenvalues --- 0.05822 0.06179 0.06308 0.06558 0.06856 Eigenvalues --- 0.07287 0.07411 0.08068 0.09358 0.09696 Eigenvalues --- 0.10348 0.10623 0.10893 0.13065 0.14380 Eigenvalues --- 0.16542 0.17848 0.18087 0.21346 0.23310 Eigenvalues --- 0.24334 0.25028 0.25579 0.27080 0.28031 Eigenvalues --- 0.28128 0.28259 0.28343 0.28677 0.28940 Eigenvalues --- 0.28985 0.29202 0.29330 0.29566 0.29585 Eigenvalues --- 0.29761 0.32099 0.33354 0.33981 0.39527 Eigenvalues --- 0.43369 0.50004 0.64064 4.63348 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D40 D41 1 0.54498 0.32826 -0.25880 -0.16822 -0.16677 D45 D63 D70 D39 R2 1 -0.15757 0.15012 0.14094 -0.13963 0.13613 RFO step: Lambda0=3.412742965D-03 Lambda=-1.10750553D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.05811140 RMS(Int)= 0.00147451 Iteration 2 RMS(Cart)= 0.00193069 RMS(Int)= 0.00039792 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00039792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63318 -0.01128 0.00000 -0.04392 -0.04403 2.58914 R2 3.80610 0.02075 0.00000 0.12931 0.12928 3.93538 R3 2.05564 0.00102 0.00000 0.00226 0.00226 2.05790 R4 2.05156 -0.00022 0.00000 -0.00372 -0.00372 2.04785 R5 5.85319 0.00396 0.00000 -0.07038 -0.07056 5.78263 R6 2.05388 -0.00030 0.00000 -0.00023 -0.00023 2.05364 R7 2.78522 -0.00290 0.00000 0.00696 0.00718 2.79240 R8 2.62522 -0.00279 0.00000 -0.02991 -0.02981 2.59541 R9 5.90249 0.00334 0.00000 -0.17135 -0.17114 5.73135 R10 2.05460 -0.00058 0.00000 -0.00134 -0.00134 2.05327 R11 2.75827 0.00200 0.00000 0.03071 0.03057 2.78884 R12 2.06313 -0.00006 0.00000 -0.00111 -0.00111 2.06202 R13 2.05048 0.00011 0.00000 -0.00315 -0.00315 2.04733 R14 2.04300 -0.00029 0.00000 0.00003 0.00003 2.04303 R15 2.57181 -0.01640 0.00000 -0.00785 -0.00778 2.56402 R16 2.80919 0.00058 0.00000 -0.01305 -0.01315 2.79603 R17 2.04166 0.00053 0.00000 -0.00059 -0.00059 2.04106 R18 2.77920 0.00626 0.00000 0.01734 0.01752 2.79672 R19 2.06659 -0.00100 0.00000 -0.00120 -0.00120 2.06539 R20 2.06807 -0.00031 0.00000 0.00081 0.00081 2.06889 R21 3.27268 -0.00544 0.00000 -0.10335 -0.10339 3.16928 R22 2.06538 0.00017 0.00000 0.00412 0.00412 2.06951 R23 2.06720 0.00014 0.00000 0.00440 0.00440 2.07160 R24 2.64088 -0.00423 0.00000 0.00394 0.00375 2.64464 R25 2.27501 -0.00561 0.00000 -0.00053 -0.00053 2.27448 R26 2.64720 -0.00204 0.00000 -0.00949 -0.00950 2.63770 R27 2.25564 0.01168 0.00000 -0.01753 -0.01753 2.23811 A1 1.88684 -0.00164 0.00000 -0.01650 -0.01697 1.86987 A2 2.09146 0.00009 0.00000 0.00112 0.00091 2.09237 A3 2.02955 -0.00009 0.00000 0.02566 0.02516 2.05471 A4 1.83003 0.00054 0.00000 -0.00896 -0.00895 1.82108 A5 1.55505 0.00127 0.00000 -0.02082 -0.02009 1.53495 A6 1.97321 0.00002 0.00000 0.00366 0.00314 1.97635 A7 1.91115 0.00194 0.00000 -0.01614 -0.01635 1.89481 A8 2.08458 -0.00033 0.00000 0.00963 0.01011 2.09469 A9 2.07580 0.00089 0.00000 0.00861 0.00876 2.08456 A10 0.75778 -0.00063 0.00000 0.02982 0.03043 0.78820 A11 1.72711 -0.00100 0.00000 -0.00764 -0.00789 1.71922 A12 2.06641 -0.00027 0.00000 -0.01403 -0.01476 2.05164 A13 1.73000 0.00055 0.00000 0.02434 0.02448 1.75448 A14 2.07682 -0.00067 0.00000 0.01047 0.00901 2.08582 A15 2.06508 0.00129 0.00000 0.01495 0.01496 2.08005 A16 0.63022 0.00040 0.00000 0.02815 0.02854 0.65876 A17 1.89775 -0.00032 0.00000 -0.02056 -0.02107 1.87669 A18 2.01763 0.00030 0.00000 -0.00135 -0.00115 2.01648 A19 1.88073 -0.00513 0.00000 -0.02861 -0.02845 1.85228 A20 1.92269 0.00113 0.00000 0.00078 0.00086 1.92355 A21 1.49954 0.00291 0.00000 -0.02575 -0.02549 1.47405 A22 2.05665 0.00169 0.00000 0.02010 0.01967 2.07632 A23 2.06698 -0.00016 0.00000 0.00970 0.00893 2.07592 A24 1.94961 -0.00056 0.00000 0.00476 0.00435 1.95396 A25 1.52304 -0.00114 0.00000 0.00647 0.00749 1.53053 A26 1.77469 0.00166 0.00000 -0.00665 -0.00787 1.76682 A27 1.56292 -0.00172 0.00000 0.02887 0.02886 1.59178 A28 2.26759 -0.00045 0.00000 -0.00867 -0.00903 2.25856 A29 2.13695 -0.00187 0.00000 -0.01124 -0.01162 2.12532 A30 1.86689 0.00248 0.00000 0.01530 0.01563 1.88251 A31 1.86090 0.00085 0.00000 0.00855 0.00768 1.86858 A32 1.31607 0.00049 0.00000 -0.04410 -0.04360 1.27247 A33 1.64006 -0.00166 0.00000 0.06680 0.06782 1.70788 A34 2.23419 0.00206 0.00000 0.02085 0.02046 2.25465 A35 1.90391 -0.00143 0.00000 -0.01702 -0.01762 1.88629 A36 2.14224 -0.00061 0.00000 -0.00566 -0.00493 2.13731 A37 1.99983 0.00006 0.00000 -0.01564 -0.01575 1.98408 A38 1.96105 -0.00008 0.00000 -0.01368 -0.01392 1.94713 A39 1.94335 -0.00039 0.00000 0.00327 0.00296 1.94631 A40 1.91354 -0.00050 0.00000 -0.01726 -0.01802 1.89552 A41 1.84004 -0.00051 0.00000 0.01861 0.01870 1.85874 A42 1.79095 0.00154 0.00000 0.03177 0.03200 1.82294 A43 1.96943 0.00226 0.00000 0.02421 0.02464 1.99407 A44 1.96106 -0.00019 0.00000 -0.01882 -0.01920 1.94185 A45 1.98858 -0.00130 0.00000 -0.01902 -0.02015 1.96843 A46 1.91026 -0.00188 0.00000 -0.00256 -0.00263 1.90762 A47 1.73356 0.00115 0.00000 0.03875 0.03890 1.77246 A48 1.88670 -0.00002 0.00000 -0.01738 -0.01786 1.86884 A49 1.88247 0.00185 0.00000 -0.00187 -0.00209 1.88038 A50 2.26402 0.00002 0.00000 0.00348 0.00360 2.26761 A51 2.13608 -0.00185 0.00000 -0.00181 -0.00172 2.13436 A52 1.87188 0.00119 0.00000 0.00757 0.00780 1.87968 A53 2.27796 -0.00080 0.00000 -0.00447 -0.00457 2.27339 A54 2.13256 -0.00034 0.00000 -0.00298 -0.00312 2.12944 A55 1.89953 -0.00409 0.00000 -0.00380 -0.00398 1.89555 D1 -1.02234 0.00072 0.00000 -0.00195 -0.00154 -1.02389 D2 -1.83860 0.00056 0.00000 -0.02866 -0.02858 -1.86718 D3 0.94309 0.00142 0.00000 -0.01862 -0.01864 0.92445 D4 1.07022 0.00012 0.00000 -0.02729 -0.02709 1.04313 D5 0.25396 -0.00003 0.00000 -0.05400 -0.05412 0.19984 D6 3.03565 0.00082 0.00000 -0.04396 -0.04418 2.99147 D7 -2.73665 0.00015 0.00000 0.02144 0.02200 -2.71465 D8 2.73027 0.00000 0.00000 -0.00528 -0.00503 2.72524 D9 -0.77122 0.00085 0.00000 0.00476 0.00490 -0.76631 D10 -0.34495 0.00041 0.00000 0.01281 0.01314 -0.33181 D11 1.92025 -0.00043 0.00000 0.01795 0.01798 1.93823 D12 -2.41447 0.00011 0.00000 0.01364 0.01344 -2.40103 D13 -2.59496 0.00095 0.00000 0.02711 0.02747 -2.56750 D14 -0.32977 0.00011 0.00000 0.03225 0.03231 -0.29746 D15 1.61870 0.00065 0.00000 0.02794 0.02777 1.64647 D16 1.70476 0.00052 0.00000 0.03008 0.03046 1.73522 D17 -2.31323 -0.00032 0.00000 0.03522 0.03530 -2.27793 D18 -0.36476 0.00022 0.00000 0.03091 0.03076 -0.33401 D19 -1.02873 0.00228 0.00000 0.09575 0.09581 -0.93292 D20 1.24467 0.00174 0.00000 0.08759 0.08736 1.33203 D21 3.11632 0.00400 0.00000 0.10905 0.10898 -3.05789 D22 0.93654 -0.00011 0.00000 0.12419 0.12406 1.06060 D23 -3.07324 -0.00064 0.00000 0.11603 0.11561 -2.95764 D24 -1.20159 0.00161 0.00000 0.13749 0.13723 -1.06436 D25 3.07057 0.00094 0.00000 0.09714 0.09701 -3.11560 D26 -0.93922 0.00040 0.00000 0.08898 0.08856 -0.85066 D27 0.93243 0.00266 0.00000 0.11044 0.11019 1.04262 D28 -0.58280 -0.00314 0.00000 0.00534 0.00527 -0.57753 D29 -2.75275 -0.00225 0.00000 0.00463 0.00492 -2.74783 D30 1.37709 -0.00104 0.00000 0.05808 0.05789 1.43498 D31 1.48099 -0.00103 0.00000 -0.01598 -0.01646 1.46452 D32 -0.68896 -0.00013 0.00000 -0.01668 -0.01682 -0.70578 D33 -2.84230 0.00107 0.00000 0.03676 0.03615 -2.80615 D34 2.20265 -0.00232 0.00000 0.02011 0.01997 2.22262 D35 0.03270 -0.00142 0.00000 0.01940 0.01962 0.05232 D36 -2.12064 -0.00021 0.00000 0.07285 0.07259 -2.04805 D37 1.37319 -0.00104 0.00000 -0.00372 -0.00420 1.36899 D38 -0.81438 0.00061 0.00000 0.00481 0.00472 -0.80965 D39 3.03247 -0.00056 0.00000 -0.04728 -0.04767 2.98480 D40 1.93460 0.00030 0.00000 0.04541 0.04548 1.98008 D41 -0.25296 0.00195 0.00000 0.05395 0.05440 -0.19856 D42 -2.68931 0.00078 0.00000 0.00185 0.00201 -2.68729 D43 -0.67113 -0.00163 0.00000 -0.00212 -0.00253 -0.67367 D44 -2.85870 0.00003 0.00000 0.00642 0.00639 -2.85231 D45 0.98814 -0.00115 0.00000 -0.04568 -0.04600 0.94214 D46 -1.03286 -0.00386 0.00000 0.04920 0.04965 -0.98321 D47 1.16448 -0.00170 0.00000 0.06223 0.06291 1.22739 D48 -2.97491 -0.00193 0.00000 0.04242 0.04191 -2.93300 D49 3.01982 -0.00134 0.00000 0.09269 0.09255 3.11237 D50 -1.06603 0.00082 0.00000 0.10572 0.10581 -0.96022 D51 1.07777 0.00059 0.00000 0.08591 0.08481 1.16258 D52 1.13451 -0.00224 0.00000 0.07012 0.07018 1.20469 D53 -2.95134 -0.00008 0.00000 0.08315 0.08344 -2.86790 D54 -0.80754 -0.00031 0.00000 0.06334 0.06243 -0.74510 D55 -3.08863 0.00150 0.00000 0.03127 0.03089 -3.05774 D56 -0.88952 0.00079 0.00000 -0.01760 -0.01758 -0.90710 D57 1.10842 0.00242 0.00000 0.01557 0.01547 1.12389 D58 1.24160 0.00027 0.00000 0.00624 0.00620 1.24780 D59 -2.84247 -0.00044 0.00000 -0.04263 -0.04228 -2.88475 D60 -0.84453 0.00119 0.00000 -0.00946 -0.00922 -0.85375 D61 0.57104 -0.00005 0.00000 -0.01803 -0.01809 0.55295 D62 2.77015 -0.00076 0.00000 -0.06690 -0.06657 2.70358 D63 -1.51510 0.00087 0.00000 -0.03373 -0.03351 -1.54861 D64 -0.12570 0.00084 0.00000 -0.06576 -0.06666 -0.19236 D65 -1.59588 -0.00089 0.00000 -0.02001 -0.02026 -1.61614 D66 1.62581 -0.00120 0.00000 0.00628 0.00587 1.63168 D67 1.55478 0.00061 0.00000 -0.06545 -0.06610 1.48869 D68 0.08460 -0.00111 0.00000 -0.01970 -0.01969 0.06491 D69 -2.97690 -0.00142 0.00000 0.00659 0.00644 -2.97046 D70 -1.75119 0.00160 0.00000 -0.09794 -0.09853 -1.84972 D71 3.06181 -0.00012 0.00000 -0.05219 -0.05213 3.00968 D72 0.00031 -0.00043 0.00000 -0.02590 -0.02600 -0.02569 D73 -1.78985 -0.00106 0.00000 0.02565 0.02644 -1.76342 D74 1.31392 -0.00051 0.00000 0.01952 0.02012 1.33404 D75 2.98415 0.00130 0.00000 -0.00094 -0.00080 2.98335 D76 -0.19526 0.00185 0.00000 -0.00708 -0.00712 -0.20238 D77 -0.00819 0.00028 0.00000 0.02853 0.02862 0.02043 D78 3.09558 0.00083 0.00000 0.02239 0.02231 3.11789 D79 1.91200 0.00043 0.00000 0.04665 0.04587 1.95787 D80 -1.18709 -0.00096 0.00000 0.04343 0.04283 -1.14426 D81 0.00762 0.00043 0.00000 0.01468 0.01484 0.02246 D82 -3.09147 -0.00096 0.00000 0.01146 0.01180 -3.07967 D83 -3.05895 -0.00001 0.00000 0.03780 0.03737 -3.02158 D84 0.12515 -0.00140 0.00000 0.03458 0.03433 0.15948 D85 -0.47569 -0.00043 0.00000 -0.01113 -0.01087 -0.48655 D86 1.72185 -0.00047 0.00000 -0.01991 -0.01995 1.70190 D87 -2.58786 -0.00059 0.00000 -0.02246 -0.02291 -2.61078 D88 -2.65440 0.00007 0.00000 -0.00624 -0.00580 -2.66020 D89 -0.45686 0.00004 0.00000 -0.01502 -0.01488 -0.47174 D90 1.51661 -0.00008 0.00000 -0.01758 -0.01784 1.49877 D91 1.62564 0.00019 0.00000 -0.00710 -0.00680 1.61884 D92 -2.46001 0.00015 0.00000 -0.01588 -0.01588 -2.47589 D93 -0.48654 0.00003 0.00000 -0.01844 -0.01884 -0.50538 D94 0.01306 -0.00005 0.00000 -0.01949 -0.01911 -0.00604 D95 -3.09408 -0.00059 0.00000 -0.01404 -0.01352 -3.10760 D96 -0.01279 -0.00021 0.00000 0.00391 0.00351 -0.00928 D97 3.09062 0.00102 0.00000 0.00673 0.00617 3.09680 Item Value Threshold Converged? Maximum Force 0.020752 0.000450 NO RMS Force 0.002795 0.000300 NO Maximum Displacement 0.275385 0.001800 NO RMS Displacement 0.058264 0.001200 NO Predicted change in Energy=-4.350917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248194 -1.461609 0.371933 2 6 0 0.115828 -1.368197 0.460996 3 6 0 -0.970793 1.319623 0.376082 4 6 0 -1.971799 0.456116 0.003710 5 1 0 -1.700406 -2.074568 -0.406327 6 1 0 -1.815291 -1.456109 1.295362 7 1 0 -2.374675 0.519138 -1.008409 8 1 0 -2.734096 0.193808 0.727487 9 6 0 1.186705 -0.214181 -2.162990 10 1 0 0.647469 -0.997733 -2.676902 11 6 0 0.872440 1.098219 -2.022244 12 1 0 -0.010929 1.627161 -2.348532 13 1 0 -0.470299 1.917115 -0.380940 14 1 0 0.740357 -1.746251 -0.344018 15 6 0 -0.171870 1.018722 1.579884 16 1 0 0.542312 1.804007 1.840322 17 1 0 -0.809937 0.824907 2.448163 18 6 0 0.717589 -0.390545 1.391372 19 1 0 1.740144 -0.135997 1.093199 20 1 0 0.765383 -0.759622 2.422512 21 6 0 2.583233 -0.397507 -1.709880 22 6 0 2.044079 1.791259 -1.441512 23 8 0 3.057826 0.845939 -1.277270 24 8 0 3.249116 -1.398007 -1.644623 25 8 0 2.177582 2.919481 -1.106866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370115 0.000000 3 C 2.795034 2.900402 0.000000 4 C 2.082513 2.809878 1.373433 0.000000 5 H 1.088992 2.133054 3.558796 2.578012 0.000000 6 H 1.083674 2.105497 3.043507 2.312890 1.814231 7 H 2.664143 3.453084 2.128021 1.091176 2.746717 8 H 2.252716 3.260821 2.121363 1.083400 2.738537 9 C 3.729697 3.060038 3.668001 3.888448 3.857761 10 H 3.619960 3.204105 4.160483 4.019940 3.439128 11 C 4.096571 3.580803 3.032902 3.550561 4.392870 12 H 4.297936 4.108732 2.905071 3.278628 4.508802 13 H 3.547917 3.441755 1.086542 2.130018 4.177002 14 H 2.132591 1.086742 3.584153 3.511000 2.463534 15 C 2.961362 2.651804 1.475791 2.457763 3.981194 16 H 4.003289 3.485299 2.160582 3.392743 5.012042 17 H 3.119448 3.100900 2.136385 2.731535 4.165094 18 C 2.459825 1.477674 2.608854 3.142490 3.451718 19 H 3.347781 2.134573 3.159472 3.913579 4.224219 20 H 2.958404 2.154027 3.394915 3.849778 3.976372 21 C 4.488440 3.426810 4.464400 4.940990 4.781355 22 C 4.970793 4.161712 3.551836 4.471973 5.480638 23 O 5.156205 4.071771 4.380378 5.204805 5.650547 24 O 4.929132 3.775184 5.410766 5.780374 5.146735 25 O 5.754714 5.009312 3.830267 4.951657 6.361609 6 7 8 9 10 6 H 0.000000 7 H 3.085753 0.000000 8 H 1.972032 1.802320 0.000000 9 C 4.744951 3.815002 4.888149 0.000000 10 H 4.696187 3.770692 4.944150 1.081127 0.000000 11 C 4.975439 3.450646 4.624509 1.356822 2.207308 12 H 5.102963 2.934440 4.351096 2.204380 2.726056 13 H 3.999703 2.444321 3.053387 3.234778 3.875202 14 H 3.050096 3.908558 4.121138 2.419736 2.451786 15 C 2.984388 3.435287 2.823485 4.168319 4.780967 16 H 4.060003 4.274923 3.816542 4.529330 5.316589 17 H 2.746401 3.806546 2.657330 5.131181 5.631372 18 C 2.749567 4.018528 3.563193 3.589522 4.113934 19 H 3.797984 4.666658 4.501260 3.303812 4.018730 20 H 2.900937 4.823527 4.003561 4.637009 5.106332 21 C 5.431310 5.090496 5.879150 1.479597 2.245570 22 C 5.738519 4.618577 5.485195 2.297261 3.354875 23 O 5.972028 5.448959 6.163659 2.325822 3.341844 24 O 5.856202 5.975554 6.630205 2.433863 2.827435 25 O 6.392145 5.147270 5.909207 3.452111 4.488967 11 12 13 14 15 11 C 0.000000 12 H 1.080085 0.000000 13 H 2.273196 2.041204 0.000000 14 H 3.305283 3.995298 3.858406 0.000000 15 C 3.751297 3.978511 2.177384 3.489790 0.000000 16 H 3.940372 4.228929 2.443804 4.173115 1.092957 17 H 4.784311 4.928520 3.051573 4.100066 1.094807 18 C 3.727355 4.311468 3.142843 2.202280 1.677113 19 H 3.461529 4.245055 3.357739 2.378673 2.286052 20 H 4.818599 5.390942 4.068314 2.937303 2.179673 21 C 2.293813 3.352138 4.055566 2.660992 4.518722 22 C 1.479962 2.252258 2.731803 3.926596 3.825712 23 O 2.322615 3.342927 3.794534 3.600148 4.315567 24 O 3.467324 4.502779 5.140135 2.847230 5.285942 25 O 2.420393 2.828675 2.922838 4.941316 4.043691 16 17 18 19 20 16 H 0.000000 17 H 1.776707 0.000000 18 C 2.246850 2.219789 0.000000 19 H 2.399293 3.043383 1.095135 0.000000 20 H 2.638352 2.234508 1.096244 1.762425 0.000000 21 C 4.649296 5.504292 3.619177 2.938782 4.529059 22 C 3.609141 4.920246 3.813801 3.198664 4.803409 23 O 4.118869 5.370185 3.758624 2.884373 4.639128 24 O 5.452020 6.178039 4.079324 3.371252 4.808124 25 O 3.550254 5.094187 4.396481 3.790459 5.290238 21 22 23 24 25 21 C 0.000000 22 C 2.270111 0.000000 23 O 1.399482 1.395811 0.000000 24 O 1.203603 3.415375 2.281850 0.000000 25 O 3.395672 1.184355 2.259079 4.480856 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.501727 -1.350952 -0.463959 2 6 0 -1.409636 -1.473866 0.354237 3 6 0 -1.803133 1.343541 -0.211193 4 6 0 -2.573715 0.631541 -1.097520 5 1 0 -2.558181 -1.930430 -1.384242 6 1 0 -3.467009 -1.195821 0.003496 7 1 0 -2.348425 0.695125 -2.163291 8 1 0 -3.637527 0.541932 -0.913048 9 6 0 1.086276 -0.675376 -1.225849 10 1 0 0.786346 -1.392179 -1.977561 11 6 0 0.974023 0.676783 -1.231649 12 1 0 0.511916 1.320005 -1.966024 13 1 0 -0.880259 1.803489 -0.553719 14 1 0 -0.524221 -1.997745 0.004094 15 6 0 -1.845888 0.993707 1.221898 16 1 0 -1.264550 1.668004 1.855875 17 1 0 -2.873721 0.960550 1.597481 18 6 0 -1.250159 -0.549837 1.496279 19 1 0 -0.203019 -0.483193 1.809931 20 1 0 -1.830369 -0.856240 2.374473 21 6 0 1.961547 -1.053207 -0.094322 22 6 0 1.743772 1.206410 -0.083926 23 8 0 2.330183 0.121860 0.570414 24 8 0 2.305316 -2.142088 0.286231 25 8 0 1.864607 2.316983 0.309425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1185760 0.6295044 0.5174397 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 795.2038910673 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.019957 -0.003541 -0.008799 Ang= 2.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.823975131 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009654715 -0.032369235 0.004572498 2 6 -0.000082395 0.003540571 0.000158657 3 6 0.008979396 -0.002880669 0.002082414 4 6 -0.016828147 0.030150456 -0.004464397 5 1 0.000113809 -0.001124373 0.000182650 6 1 -0.000713544 0.003029916 0.000314717 7 1 0.000585980 -0.000035862 -0.000549005 8 1 0.000602980 -0.002022697 0.001130092 9 6 -0.000678657 0.017532567 -0.009053715 10 1 -0.002150336 -0.000769296 0.003302770 11 6 0.003369160 -0.016679941 -0.010132521 12 1 0.000213899 -0.000368697 -0.000835926 13 1 -0.001565314 0.000057077 0.001238654 14 1 -0.001102755 0.001587583 -0.001519099 15 6 -0.001232093 -0.005186130 -0.000062559 16 1 -0.000506855 0.000085349 0.000327255 17 1 -0.000363691 0.000545397 0.000159426 18 6 -0.001144749 0.005066114 0.005053195 19 1 -0.000131625 -0.000690588 0.001050188 20 1 0.000648216 -0.000241052 -0.000303897 21 6 0.003144412 -0.003443040 0.006243674 22 6 -0.003460466 -0.024415429 -0.001953225 23 8 0.001402672 -0.005012566 -0.000735057 24 8 -0.001994594 0.004917975 -0.002105371 25 8 0.003239984 0.028726568 0.005898583 ------------------------------------------------------------------- Cartesian Forces: Max 0.032369235 RMS 0.008159862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029393601 RMS 0.003308678 Search for a saddle point. Step number 45 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01748 0.00204 0.00457 0.00463 0.00748 Eigenvalues --- 0.01017 0.01180 0.01529 0.01795 0.02331 Eigenvalues --- 0.02682 0.02922 0.03075 0.03274 0.03722 Eigenvalues --- 0.03890 0.03989 0.04100 0.04448 0.04575 Eigenvalues --- 0.04701 0.05185 0.05294 0.05572 0.05788 Eigenvalues --- 0.05817 0.06178 0.06321 0.06563 0.06857 Eigenvalues --- 0.07272 0.07415 0.08086 0.09345 0.09699 Eigenvalues --- 0.10337 0.10657 0.10888 0.13059 0.14368 Eigenvalues --- 0.16526 0.17836 0.18069 0.21341 0.23274 Eigenvalues --- 0.24295 0.25097 0.25614 0.27056 0.28032 Eigenvalues --- 0.28133 0.28321 0.28342 0.28676 0.28941 Eigenvalues --- 0.28985 0.29202 0.29331 0.29566 0.29574 Eigenvalues --- 0.29778 0.32116 0.33461 0.33964 0.39774 Eigenvalues --- 0.43418 0.50304 0.64065 4.63145 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D45 D39 1 0.30694 0.24886 -0.24250 -0.23112 -0.21680 R5 D20 D19 D21 D23 1 0.18694 0.18643 0.17921 0.16619 0.16247 RFO step: Lambda0=1.036361396D-02 Lambda=-6.18807076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06400578 RMS(Int)= 0.00189697 Iteration 2 RMS(Cart)= 0.00221761 RMS(Int)= 0.00057295 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00057294 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58914 -0.00034 0.00000 0.03228 0.03254 2.62168 R2 3.93538 0.02318 0.00000 -0.12189 -0.12143 3.81394 R3 2.05790 0.00045 0.00000 0.00145 0.00145 2.05935 R4 2.04785 0.00066 0.00000 0.00481 0.00481 2.05265 R5 5.78263 0.00436 0.00000 -0.08132 -0.08159 5.70104 R6 2.05364 -0.00006 0.00000 -0.00111 -0.00111 2.05253 R7 2.79240 0.00345 0.00000 -0.02208 -0.02231 2.77009 R8 2.59541 0.00122 0.00000 0.03098 0.03084 2.62626 R9 5.73135 0.00605 0.00000 -0.07572 -0.07547 5.65589 R10 2.05327 -0.00155 0.00000 -0.00175 -0.00175 2.05152 R11 2.78884 0.00100 0.00000 -0.02333 -0.02347 2.76537 R12 2.06202 0.00029 0.00000 0.00124 0.00124 2.06327 R13 2.04733 0.00082 0.00000 0.00422 0.00422 2.05155 R14 2.04303 0.00006 0.00000 -0.00113 -0.00113 2.04191 R15 2.56402 -0.01170 0.00000 -0.00809 -0.00803 2.55600 R16 2.79603 0.00274 0.00000 -0.00044 -0.00037 2.79566 R17 2.04106 -0.00010 0.00000 0.00057 0.00057 2.04164 R18 2.79672 0.00402 0.00000 0.00193 0.00185 2.79858 R19 2.06539 -0.00019 0.00000 -0.00202 -0.00202 2.06337 R20 2.06889 0.00024 0.00000 -0.00201 -0.00201 2.06688 R21 3.16928 -0.00248 0.00000 0.07139 0.07104 3.24032 R22 2.06951 -0.00057 0.00000 -0.00202 -0.00202 2.06748 R23 2.07160 -0.00018 0.00000 -0.00217 -0.00217 2.06943 R24 2.64464 -0.00410 0.00000 -0.00276 -0.00271 2.64193 R25 2.27448 -0.00531 0.00000 0.00100 0.00100 2.27548 R26 2.63770 0.00120 0.00000 -0.00084 -0.00088 2.63682 R27 2.23811 0.02939 0.00000 0.00255 0.00255 2.24065 A1 1.86987 -0.00361 0.00000 0.02219 0.02161 1.89148 A2 2.09237 0.00078 0.00000 -0.01478 -0.01526 2.07711 A3 2.05471 0.00025 0.00000 -0.01848 -0.02006 2.03465 A4 1.82108 0.00193 0.00000 0.00353 0.00367 1.82475 A5 1.53495 0.00011 0.00000 0.05432 0.05534 1.59029 A6 1.97635 -0.00004 0.00000 -0.01250 -0.01377 1.96259 A7 1.89481 0.00165 0.00000 0.01054 0.00901 1.90381 A8 2.09469 -0.00101 0.00000 -0.00441 -0.00530 2.08938 A9 2.08456 0.00121 0.00000 -0.02177 -0.02147 2.06309 A10 0.78820 -0.00028 0.00000 -0.04748 -0.04653 0.74168 A11 1.71922 -0.00089 0.00000 -0.01004 -0.00971 1.70951 A12 2.05164 0.00019 0.00000 0.00498 0.00322 2.05487 A13 1.75448 0.00051 0.00000 -0.02840 -0.02894 1.72554 A14 2.08582 -0.00090 0.00000 0.00124 0.00178 2.08761 A15 2.08005 0.00147 0.00000 -0.00396 -0.00381 2.07624 A16 0.65876 0.00074 0.00000 0.03801 0.03851 0.69727 A17 1.87669 -0.00049 0.00000 0.02642 0.02647 1.90316 A18 2.01648 0.00036 0.00000 0.01695 0.01578 2.03226 A19 1.85228 -0.00368 0.00000 0.01574 0.01520 1.86748 A20 1.92355 0.00134 0.00000 -0.00298 -0.00281 1.92074 A21 1.47405 0.00068 0.00000 0.06106 0.06155 1.53560 A22 2.07632 0.00060 0.00000 -0.02213 -0.02236 2.05396 A23 2.07592 0.00061 0.00000 -0.00770 -0.00917 2.06674 A24 1.95396 0.00003 0.00000 -0.01179 -0.01266 1.94130 A25 1.53053 -0.00094 0.00000 -0.05122 -0.05088 1.47965 A26 1.76682 0.00189 0.00000 0.03827 0.03634 1.80317 A27 1.59178 -0.00255 0.00000 0.01946 0.02073 1.61251 A28 2.25856 0.00050 0.00000 -0.00297 -0.00267 2.25589 A29 2.12532 -0.00091 0.00000 0.00354 0.00363 2.12896 A30 1.88251 0.00068 0.00000 -0.00024 -0.00057 1.88195 A31 1.86858 0.00066 0.00000 -0.01288 -0.01436 1.85422 A32 1.27247 0.00079 0.00000 0.04728 0.04840 1.32087 A33 1.70788 -0.00230 0.00000 -0.03678 -0.03703 1.67085 A34 2.25465 0.00074 0.00000 0.00605 0.00534 2.25999 A35 1.88629 0.00065 0.00000 0.00113 0.00142 1.88771 A36 2.13731 -0.00134 0.00000 -0.00773 -0.00731 2.13000 A37 1.98408 -0.00062 0.00000 0.01963 0.01978 2.00386 A38 1.94713 -0.00038 0.00000 0.00494 0.00457 1.95170 A39 1.94631 0.00145 0.00000 -0.00188 -0.00227 1.94404 A40 1.89552 0.00001 0.00000 0.01040 0.01002 1.90554 A41 1.85874 -0.00158 0.00000 -0.00466 -0.00493 1.85381 A42 1.82294 0.00120 0.00000 -0.03290 -0.03244 1.79050 A43 1.99407 0.00069 0.00000 -0.01179 -0.01161 1.98246 A44 1.94185 0.00028 0.00000 0.02016 0.01982 1.96168 A45 1.96843 -0.00069 0.00000 0.01364 0.01301 1.98144 A46 1.90762 -0.00147 0.00000 0.00660 0.00646 1.91408 A47 1.77246 0.00156 0.00000 -0.04182 -0.04172 1.73074 A48 1.86884 -0.00040 0.00000 0.00966 0.00940 1.87824 A49 1.88038 0.00154 0.00000 0.00147 0.00151 1.88189 A50 2.26761 -0.00037 0.00000 -0.00147 -0.00150 2.26611 A51 2.13436 -0.00112 0.00000 -0.00040 -0.00047 2.13389 A52 1.87968 -0.00045 0.00000 -0.00072 -0.00097 1.87871 A53 2.27339 -0.00075 0.00000 0.00332 0.00329 2.27668 A54 2.12944 0.00124 0.00000 -0.00167 -0.00172 2.12773 A55 1.89555 -0.00242 0.00000 -0.00156 -0.00158 1.89397 D1 -1.02389 -0.00002 0.00000 0.05048 0.05141 -0.97247 D2 -1.86718 -0.00054 0.00000 0.10011 0.10058 -1.76660 D3 0.92445 0.00077 0.00000 0.03261 0.03309 0.95754 D4 1.04313 0.00010 0.00000 0.06361 0.06372 1.10685 D5 0.19984 -0.00042 0.00000 0.11323 0.11289 0.31273 D6 2.99147 0.00089 0.00000 0.04574 0.04540 3.03687 D7 -2.71465 0.00181 0.00000 -0.01981 -0.01888 -2.73354 D8 2.72524 0.00129 0.00000 0.02981 0.03028 2.75552 D9 -0.76631 0.00259 0.00000 -0.03768 -0.03721 -0.80352 D10 -0.33181 0.00076 0.00000 -0.03567 -0.03569 -0.36749 D11 1.93823 -0.00023 0.00000 -0.05438 -0.05502 1.88321 D12 -2.40103 0.00010 0.00000 -0.04525 -0.04608 -2.44711 D13 -2.56750 0.00073 0.00000 -0.03274 -0.03210 -2.59960 D14 -0.29746 -0.00025 0.00000 -0.05146 -0.05144 -0.34890 D15 1.64647 0.00008 0.00000 -0.04233 -0.04250 1.60397 D16 1.73522 0.00060 0.00000 -0.03436 -0.03354 1.70167 D17 -2.27793 -0.00038 0.00000 -0.05308 -0.05288 -2.33081 D18 -0.33401 -0.00005 0.00000 -0.04394 -0.04394 -0.37795 D19 -0.93292 0.00252 0.00000 -0.11493 -0.11490 -1.04781 D20 1.33203 0.00304 0.00000 -0.12517 -0.12582 1.20621 D21 -3.05789 0.00335 0.00000 -0.11781 -0.11754 3.10776 D22 1.06060 -0.00044 0.00000 -0.12731 -0.12738 0.93323 D23 -2.95764 0.00008 0.00000 -0.13755 -0.13830 -3.09593 D24 -1.06436 0.00039 0.00000 -0.13019 -0.13002 -1.19438 D25 -3.11560 0.00091 0.00000 -0.08946 -0.08929 3.07829 D26 -0.85066 0.00143 0.00000 -0.09970 -0.10021 -0.95087 D27 1.04262 0.00174 0.00000 -0.09235 -0.09193 0.95068 D28 -0.57753 -0.00329 0.00000 -0.01381 -0.01366 -0.59119 D29 -2.74783 -0.00208 0.00000 -0.02986 -0.02938 -2.77721 D30 1.43498 -0.00129 0.00000 -0.06622 -0.06597 1.36901 D31 1.46452 -0.00133 0.00000 -0.01782 -0.01879 1.44573 D32 -0.70578 -0.00012 0.00000 -0.03387 -0.03451 -0.74029 D33 -2.80615 0.00067 0.00000 -0.07023 -0.07111 -2.87726 D34 2.22262 -0.00226 0.00000 -0.08136 -0.08137 2.14125 D35 0.05232 -0.00105 0.00000 -0.09741 -0.09709 -0.04477 D36 -2.04805 -0.00026 0.00000 -0.13376 -0.13369 -2.18174 D37 1.36899 -0.00084 0.00000 0.03445 0.03406 1.40305 D38 -0.80965 0.00012 0.00000 0.04104 0.04119 -0.76846 D39 2.98480 -0.00193 0.00000 0.11331 0.11293 3.09773 D40 1.98008 0.00089 0.00000 0.06075 0.06017 2.04025 D41 -0.19856 0.00185 0.00000 0.06735 0.06730 -0.13126 D42 -2.68729 -0.00020 0.00000 0.13961 0.13904 -2.54825 D43 -0.67367 -0.00132 0.00000 0.02395 0.02371 -0.64995 D44 -2.85231 -0.00036 0.00000 0.03054 0.03084 -2.82147 D45 0.94214 -0.00241 0.00000 0.10281 0.10258 1.04473 D46 -0.98321 -0.00339 0.00000 -0.08439 -0.08336 -1.06657 D47 1.22739 -0.00259 0.00000 -0.06873 -0.06807 1.15932 D48 -2.93300 -0.00338 0.00000 -0.06796 -0.06777 -3.00077 D49 3.11237 -0.00055 0.00000 -0.10167 -0.10078 3.01159 D50 -0.96022 0.00025 0.00000 -0.08600 -0.08549 -1.04571 D51 1.16258 -0.00054 0.00000 -0.08523 -0.08520 1.07738 D52 1.20469 -0.00167 0.00000 -0.09171 -0.09119 1.11349 D53 -2.86790 -0.00087 0.00000 -0.07605 -0.07590 -2.94381 D54 -0.74510 -0.00166 0.00000 -0.07528 -0.07561 -0.82071 D55 -3.05774 0.00176 0.00000 -0.02490 -0.02495 -3.08268 D56 -0.90710 0.00101 0.00000 0.00771 0.00786 -0.89925 D57 1.12389 0.00319 0.00000 -0.03144 -0.03105 1.09284 D58 1.24780 0.00061 0.00000 -0.00572 -0.00504 1.24276 D59 -2.88475 -0.00014 0.00000 0.02688 0.02776 -2.85699 D60 -0.85375 0.00204 0.00000 -0.01227 -0.01115 -0.86490 D61 0.55295 0.00000 0.00000 -0.05630 -0.05669 0.49626 D62 2.70358 -0.00076 0.00000 -0.02370 -0.02389 2.67970 D63 -1.54861 0.00142 0.00000 -0.06285 -0.06279 -1.61140 D64 -0.19236 0.00010 0.00000 0.08140 0.08286 -0.10950 D65 -1.61614 -0.00160 0.00000 0.02863 0.02977 -1.58637 D66 1.63168 -0.00196 0.00000 0.03508 0.03610 1.66778 D67 1.48869 0.00060 0.00000 0.04508 0.04525 1.53394 D68 0.06491 -0.00109 0.00000 -0.00770 -0.00784 0.05707 D69 -2.97046 -0.00146 0.00000 -0.00125 -0.00151 -2.97197 D70 -1.84972 0.00203 0.00000 0.04750 0.04801 -1.80171 D71 3.00968 0.00034 0.00000 -0.00528 -0.00507 3.00461 D72 -0.02569 -0.00003 0.00000 0.00117 0.00126 -0.02443 D73 -1.76342 -0.00134 0.00000 -0.03470 -0.03347 -1.79688 D74 1.33404 -0.00027 0.00000 -0.04529 -0.04425 1.28980 D75 2.98335 0.00134 0.00000 0.01350 0.01359 2.99694 D76 -0.20238 0.00241 0.00000 0.00291 0.00281 -0.19957 D77 0.02043 -0.00013 0.00000 0.01215 0.01188 0.03231 D78 3.11789 0.00094 0.00000 0.00156 0.00110 3.11899 D79 1.95787 0.00022 0.00000 -0.04257 -0.04363 1.91424 D80 -1.14426 -0.00098 0.00000 -0.06979 -0.07073 -1.21499 D81 0.02246 0.00025 0.00000 -0.01409 -0.01395 0.00851 D82 -3.07967 -0.00094 0.00000 -0.04132 -0.04105 -3.12072 D83 -3.02158 -0.00023 0.00000 -0.00914 -0.00907 -3.03065 D84 0.15948 -0.00142 0.00000 -0.03636 -0.03617 0.12331 D85 -0.48655 -0.00061 0.00000 0.02208 0.02243 -0.46412 D86 1.70190 -0.00090 0.00000 0.04531 0.04522 1.74712 D87 -2.61078 -0.00116 0.00000 0.03908 0.03875 -2.57202 D88 -2.66020 0.00032 0.00000 0.00199 0.00257 -2.65763 D89 -0.47174 0.00004 0.00000 0.02522 0.02536 -0.44639 D90 1.49877 -0.00022 0.00000 0.01899 0.01889 1.51766 D91 1.61884 0.00043 0.00000 0.00691 0.00742 1.62626 D92 -2.47589 0.00015 0.00000 0.03014 0.03021 -2.44568 D93 -0.50538 -0.00011 0.00000 0.02391 0.02374 -0.48164 D94 -0.00604 0.00034 0.00000 -0.02104 -0.02068 -0.02672 D95 -3.10760 -0.00065 0.00000 -0.01139 -0.01085 -3.11845 D96 -0.00928 -0.00030 0.00000 0.02175 0.02141 0.01212 D97 3.09680 0.00072 0.00000 0.04638 0.04584 -3.14055 Item Value Threshold Converged? Maximum Force 0.029394 0.000450 NO RMS Force 0.003309 0.000300 NO Maximum Displacement 0.245255 0.001800 NO RMS Displacement 0.064039 0.001200 NO Predicted change in Energy= 3.787240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288097 -1.420300 0.368940 2 6 0 0.097456 -1.403039 0.437082 3 6 0 -0.909414 1.318541 0.380034 4 6 0 -1.930199 0.456634 -0.002764 5 1 0 -1.772194 -2.031142 -0.392700 6 1 0 -1.821011 -1.437967 1.315280 7 1 0 -2.298395 0.530146 -1.028009 8 1 0 -2.742372 0.275810 0.694573 9 6 0 1.195820 -0.228240 -2.115346 10 1 0 0.688985 -1.052343 -2.596509 11 6 0 0.833776 1.072827 -2.040454 12 1 0 -0.060146 1.559194 -2.403202 13 1 0 -0.427349 1.943561 -0.365301 14 1 0 0.682538 -1.741051 -0.413304 15 6 0 -0.121063 0.998573 1.570657 16 1 0 0.623716 1.749337 1.842457 17 1 0 -0.757140 0.793536 2.436476 18 6 0 0.733394 -0.475440 1.377247 19 1 0 1.774878 -0.265780 1.115843 20 1 0 0.716027 -0.824566 2.415052 21 6 0 2.591812 -0.338108 -1.638100 22 6 0 1.972206 1.837207 -1.481088 23 8 0 3.011078 0.936211 -1.244572 24 8 0 3.292207 -1.310370 -1.519425 25 8 0 2.075259 2.991939 -1.232360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387335 0.000000 3 C 2.764918 2.902419 0.000000 4 C 2.018252 2.786258 1.389755 0.000000 5 H 1.089759 2.139777 3.544275 2.523103 0.000000 6 H 1.086217 2.110205 3.050251 2.310558 1.808711 7 H 2.603153 3.409369 2.129183 1.091833 2.690855 8 H 2.257818 3.308996 2.132125 1.085634 2.728633 9 C 3.709788 3.016860 3.612681 3.834586 3.876476 10 H 3.583034 3.110558 4.127442 3.983046 3.445610 11 C 4.064875 3.579143 2.992967 3.488758 4.375020 12 H 4.250885 4.106931 2.919859 3.236486 4.456876 13 H 3.549022 3.481231 1.085616 2.144980 4.196144 14 H 2.144339 1.086154 3.539039 3.438715 2.471900 15 C 2.942284 2.664673 1.463373 2.458114 3.969909 16 H 3.984078 3.491346 2.162118 3.405642 5.002833 17 H 3.075335 3.090769 2.127855 2.727537 4.124728 18 C 2.448646 1.465867 2.628995 3.141324 3.439607 19 H 3.357468 2.137245 3.202640 3.937100 4.239567 20 H 2.925403 2.151657 3.372871 3.806549 3.940881 21 C 4.500338 3.415007 4.367600 4.873861 4.843752 22 C 4.966239 4.206336 3.469369 4.395474 5.492654 23 O 5.161344 4.097468 4.260960 5.117450 5.693028 24 O 4.955521 3.747391 5.307799 5.718049 5.238051 25 O 5.774441 5.100448 3.782637 4.897281 6.382732 6 7 8 9 10 6 H 0.000000 7 H 3.097155 0.000000 8 H 2.042355 1.796967 0.000000 9 C 4.725875 3.737243 4.864058 0.000000 10 H 4.663784 3.726782 4.936539 1.080530 0.000000 11 C 4.961142 3.336172 4.572138 1.352575 2.201479 12 H 5.090258 2.821321 4.293905 2.203460 2.723728 13 H 4.025093 2.436747 3.043691 3.227081 3.898709 14 H 3.057388 3.797652 4.126152 2.334309 2.289267 15 C 2.981907 3.422465 2.856777 4.101934 4.714627 16 H 4.051359 4.273726 3.849606 4.461201 5.249580 17 H 2.714500 3.800986 2.691358 5.057386 5.552431 18 C 2.730436 3.998525 3.620962 3.531735 4.015660 19 H 3.787375 4.671311 4.569062 3.282879 3.947075 20 H 2.832370 4.772489 4.016391 4.594596 5.016808 21 C 5.422651 5.004018 5.854210 1.479401 2.247093 22 C 5.738897 4.489067 5.422058 2.295895 3.352659 23 O 5.961430 5.329380 6.107258 2.325802 3.342782 24 O 5.847805 5.906252 6.620717 2.433303 2.829037 25 O 6.426154 5.023050 5.856619 3.452916 4.487635 11 12 13 14 15 11 C 0.000000 12 H 1.080388 0.000000 13 H 2.270408 2.106090 0.000000 14 H 3.253982 3.924652 3.848444 0.000000 15 C 3.735954 4.013672 2.175947 3.476696 0.000000 16 H 3.946997 4.304584 2.452887 4.156287 1.091887 17 H 4.759403 4.949193 3.046518 4.076524 1.093745 18 C 3.753383 4.365918 3.199275 2.193270 1.714705 19 H 3.555242 4.368240 3.453227 2.389125 2.323797 20 H 4.844120 5.431421 4.086587 2.973326 2.176593 21 C 2.289828 3.349331 3.992664 2.667152 4.409368 22 C 1.480942 2.249009 2.648425 3.950612 3.794500 23 O 2.322226 3.341100 3.689262 3.644288 4.211854 24 O 3.463377 4.500415 5.074955 2.866942 5.150751 25 O 2.424311 2.825524 2.848497 5.001171 4.080960 16 17 18 19 20 16 H 0.000000 17 H 1.781342 0.000000 18 C 2.275539 2.225748 0.000000 19 H 2.431838 3.045872 1.094065 0.000000 20 H 2.638439 2.188364 1.095094 1.766735 0.000000 21 C 4.510555 5.394281 3.544700 2.873468 4.492578 22 C 3.587770 4.887319 3.879829 3.347468 4.882922 23 O 3.986279 5.269719 3.748939 2.923103 4.664809 24 O 5.271138 6.039270 3.954155 3.215290 4.727877 25 O 3.620156 5.129894 4.542396 4.027035 5.451315 21 22 23 24 25 21 C 0.000000 22 C 2.267281 0.000000 23 O 1.398048 1.395345 0.000000 24 O 1.204131 3.413373 2.280725 0.000000 25 O 3.394210 1.185702 2.258744 4.480316 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574784 -1.177516 -0.570534 2 6 0 -1.475464 -1.483697 0.218419 3 6 0 -1.694440 1.395780 -0.072620 4 6 0 -2.504755 0.787871 -1.024069 5 1 0 -2.690392 -1.676510 -1.532415 6 1 0 -3.521727 -1.046502 -0.054778 7 1 0 -2.240084 0.920314 -2.075025 8 1 0 -3.580669 0.819614 -0.882640 9 6 0 1.038970 -0.662217 -1.232180 10 1 0 0.709382 -1.356230 -1.991959 11 6 0 0.976960 0.688900 -1.222312 12 1 0 0.543525 1.362084 -1.947706 13 1 0 -0.768977 1.871890 -0.381483 14 1 0 -0.612284 -1.970237 -0.226474 15 6 0 -1.756406 0.929450 1.313077 16 1 0 -1.135493 1.491278 2.013815 17 1 0 -2.783913 0.900556 1.686804 18 6 0 -1.264844 -0.708038 1.444290 19 1 0 -0.229358 -0.754742 1.794382 20 1 0 -1.909376 -1.017691 2.273701 21 6 0 1.900550 -1.084312 -0.106063 22 6 0 1.768137 1.178816 -0.070265 23 8 0 2.300421 0.065602 0.581208 24 8 0 2.204452 -2.190385 0.260240 25 8 0 1.962106 2.283028 0.315715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1189027 0.6400277 0.5237440 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 797.5141837839 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 -0.026582 -0.001136 0.016300 Ang= -3.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.819483107 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0091 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 0.009297413 -0.026039409 0.003005000 2 6 -0.004791719 0.005333917 0.000632283 3 6 0.004908236 -0.001683818 0.002740369 4 6 -0.009567469 0.023407448 -0.003703546 5 1 -0.000161975 0.000272123 -0.000400603 6 1 -0.000241090 0.002454637 0.000233252 7 1 -0.000122189 0.000354115 -0.000176155 8 1 0.001338018 -0.003193991 0.001853115 9 6 0.000288196 0.012623328 -0.010773465 10 1 -0.001537596 -0.000687121 0.002124755 11 6 0.002537953 -0.010169070 -0.006613149 12 1 -0.000174698 -0.000672788 -0.000662120 13 1 -0.000251012 -0.000877431 0.000337467 14 1 -0.000817188 -0.000335715 0.000158852 15 6 -0.001843717 -0.004757762 -0.000762591 16 1 -0.000386053 0.000481206 -0.000235326 17 1 -0.000257963 0.000737232 0.000446989 18 6 -0.000345694 0.004570457 0.005457471 19 1 -0.000266820 -0.000133762 0.000670897 20 1 0.000627644 -0.001180321 -0.000625360 21 6 0.002586329 -0.004958461 0.007829711 22 6 -0.001690610 -0.022495706 -0.002587822 23 8 0.001626162 -0.004712153 -0.001112788 24 8 -0.002063907 0.004842779 -0.002496929 25 8 0.001309749 0.026820266 0.004659690 ------------------------------------------------------------------- Cartesian Forces: Max 0.026820266 RMS 0.006798420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027214213 RMS 0.002754237 Search for a saddle point. Step number 46 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00462 0.00284 0.00297 0.00479 0.00748 Eigenvalues --- 0.01049 0.01186 0.01566 0.01840 0.02364 Eigenvalues --- 0.02748 0.02920 0.03140 0.03197 0.03730 Eigenvalues --- 0.03840 0.04034 0.04053 0.04445 0.04579 Eigenvalues --- 0.04690 0.05287 0.05370 0.05481 0.05791 Eigenvalues --- 0.05833 0.06195 0.06323 0.06590 0.06845 Eigenvalues --- 0.07308 0.07420 0.08067 0.09356 0.09709 Eigenvalues --- 0.10300 0.10676 0.10909 0.13070 0.14341 Eigenvalues --- 0.16416 0.17819 0.18189 0.21337 0.23029 Eigenvalues --- 0.24140 0.25145 0.25638 0.26903 0.28030 Eigenvalues --- 0.28133 0.28319 0.28340 0.28676 0.28938 Eigenvalues --- 0.28988 0.29202 0.29333 0.29540 0.29568 Eigenvalues --- 0.29773 0.32132 0.33479 0.34000 0.39968 Eigenvalues --- 0.43473 0.50485 0.64058 4.63319 Eigenvectors required to have negative eigenvalues: R2 D22 D23 D24 R9 1 -0.26521 -0.21171 -0.20861 -0.20601 0.19839 D19 D20 D21 D45 D49 1 -0.19182 -0.18872 -0.18612 0.17577 -0.16889 RFO step: Lambda0=6.572277997D-03 Lambda=-7.28578472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.05298581 RMS(Int)= 0.00151743 Iteration 2 RMS(Cart)= 0.00196366 RMS(Int)= 0.00045316 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00045316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62168 -0.00386 0.00000 -0.01207 -0.01228 2.60940 R2 3.81394 0.01615 0.00000 -0.06752 -0.06779 3.74615 R3 2.05935 0.00020 0.00000 0.00207 0.00207 2.06142 R4 2.05265 0.00028 0.00000 0.00074 0.00074 2.05339 R5 5.70104 0.00532 0.00000 0.11931 0.11922 5.82025 R6 2.05253 -0.00046 0.00000 0.00201 0.00201 2.05454 R7 2.77009 0.00327 0.00000 -0.02159 -0.02136 2.74873 R8 2.62626 -0.00092 0.00000 0.00274 0.00281 2.62907 R9 5.65589 0.00497 0.00000 0.21231 0.21246 5.86835 R10 2.05152 -0.00085 0.00000 0.00462 0.00462 2.05613 R11 2.76537 -0.00025 0.00000 -0.01834 -0.01838 2.74699 R12 2.06327 0.00023 0.00000 -0.00017 -0.00017 2.06309 R13 2.05155 0.00072 0.00000 0.00092 0.00092 2.05247 R14 2.04191 0.00030 0.00000 0.00089 0.00089 2.04280 R15 2.55600 -0.00711 0.00000 0.00646 0.00664 2.56264 R16 2.79566 0.00231 0.00000 -0.00201 -0.00204 2.79362 R17 2.04164 0.00006 0.00000 0.00272 0.00272 2.04436 R18 2.79858 0.00287 0.00000 0.00239 0.00248 2.80106 R19 2.06337 0.00001 0.00000 -0.00144 -0.00144 2.06193 R20 2.06688 0.00037 0.00000 -0.00115 -0.00115 2.06573 R21 3.24032 -0.00231 0.00000 0.07324 0.07333 3.31366 R22 2.06748 -0.00044 0.00000 -0.00024 -0.00024 2.06724 R23 2.06943 -0.00023 0.00000 -0.00183 -0.00183 2.06759 R24 2.64193 -0.00290 0.00000 -0.00201 -0.00213 2.63980 R25 2.27548 -0.00536 0.00000 -0.00405 -0.00405 2.27143 R26 2.63682 0.00221 0.00000 0.00433 0.00429 2.64111 R27 2.24065 0.02721 0.00000 0.00915 0.00915 2.24981 A1 1.89148 -0.00271 0.00000 0.01017 0.00993 1.90141 A2 2.07711 0.00105 0.00000 -0.00567 -0.00555 2.07156 A3 2.03465 0.00019 0.00000 -0.00974 -0.01021 2.02443 A4 1.82475 0.00105 0.00000 -0.00263 -0.00271 1.82204 A5 1.59029 -0.00026 0.00000 0.02660 0.02700 1.61729 A6 1.96259 0.00006 0.00000 -0.00658 -0.00679 1.95580 A7 1.90381 0.00114 0.00000 0.02890 0.02900 1.93281 A8 2.08938 -0.00084 0.00000 0.00081 0.00128 2.09066 A9 2.06309 0.00116 0.00000 0.00327 0.00304 2.06613 A10 0.74168 -0.00004 0.00000 -0.02095 -0.02030 0.72138 A11 1.70951 -0.00028 0.00000 0.01203 0.01100 1.72051 A12 2.05487 0.00028 0.00000 0.00556 0.00500 2.05987 A13 1.72554 0.00008 0.00000 -0.01910 -0.01868 1.70686 A14 2.08761 -0.00080 0.00000 -0.02021 -0.02327 2.06434 A15 2.07624 0.00067 0.00000 -0.00016 -0.00035 2.07589 A16 0.69727 0.00024 0.00000 -0.06402 -0.06400 0.63327 A17 1.90316 0.00024 0.00000 0.01079 0.01004 1.91320 A18 2.03226 0.00065 0.00000 -0.01296 -0.01284 2.01942 A19 1.86748 -0.00213 0.00000 0.01104 0.01154 1.87902 A20 1.92074 0.00085 0.00000 -0.00848 -0.00879 1.91194 A21 1.53560 -0.00058 0.00000 0.02949 0.02961 1.56521 A22 2.05396 0.00036 0.00000 -0.00356 -0.00391 2.05005 A23 2.06674 0.00074 0.00000 -0.01036 -0.01061 2.05613 A24 1.94130 0.00028 0.00000 -0.00755 -0.00760 1.93370 A25 1.47965 -0.00040 0.00000 0.02103 0.02196 1.50161 A26 1.80317 0.00103 0.00000 -0.02325 -0.02392 1.77924 A27 1.61251 -0.00233 0.00000 -0.02287 -0.02339 1.58912 A28 2.25589 0.00038 0.00000 -0.00421 -0.00422 2.25166 A29 2.12896 -0.00090 0.00000 0.00150 0.00154 2.13050 A30 1.88195 0.00079 0.00000 0.00674 0.00649 1.88844 A31 1.85422 0.00021 0.00000 0.01099 0.00947 1.86369 A32 1.32087 0.00089 0.00000 0.03068 0.03081 1.35169 A33 1.67085 -0.00170 0.00000 -0.06128 -0.06005 1.61080 A34 2.25999 0.00020 0.00000 -0.00164 -0.00179 2.25820 A35 1.88771 0.00041 0.00000 -0.00638 -0.00677 1.88094 A36 2.13000 -0.00058 0.00000 0.00968 0.01012 2.14012 A37 2.00386 -0.00087 0.00000 0.00780 0.00771 2.01157 A38 1.95170 -0.00025 0.00000 0.01637 0.01626 1.96796 A39 1.94404 0.00128 0.00000 -0.01184 -0.01230 1.93174 A40 1.90554 0.00007 0.00000 0.01024 0.00987 1.91541 A41 1.85381 -0.00091 0.00000 -0.00965 -0.00949 1.84432 A42 1.79050 0.00085 0.00000 -0.01677 -0.01644 1.77405 A43 1.98246 -0.00009 0.00000 -0.01306 -0.01286 1.96960 A44 1.96168 0.00053 0.00000 0.01511 0.01498 1.97666 A45 1.98144 -0.00093 0.00000 0.00613 0.00572 1.98716 A46 1.91408 -0.00111 0.00000 -0.00215 -0.00234 1.91174 A47 1.73074 0.00199 0.00000 -0.02171 -0.02159 1.70915 A48 1.87824 -0.00031 0.00000 0.01252 0.01235 1.89059 A49 1.88189 0.00070 0.00000 -0.00278 -0.00289 1.87899 A50 2.26611 0.00014 0.00000 0.00232 0.00238 2.26849 A51 2.13389 -0.00078 0.00000 0.00053 0.00058 2.13446 A52 1.87871 -0.00071 0.00000 0.00100 0.00107 1.87979 A53 2.27668 -0.00118 0.00000 -0.00238 -0.00243 2.27425 A54 2.12773 0.00189 0.00000 0.00127 0.00121 2.12894 A55 1.89397 -0.00116 0.00000 0.00270 0.00253 1.89650 D1 -0.97247 -0.00056 0.00000 -0.02331 -0.02272 -0.99519 D2 -1.76660 -0.00111 0.00000 -0.01238 -0.01216 -1.77876 D3 0.95754 0.00054 0.00000 0.01415 0.01422 0.97176 D4 1.10685 -0.00067 0.00000 -0.02240 -0.02206 1.08479 D5 0.31273 -0.00121 0.00000 -0.01147 -0.01150 0.30123 D6 3.03687 0.00044 0.00000 0.01507 0.01488 3.05175 D7 -2.73354 0.00122 0.00000 -0.05682 -0.05631 -2.78985 D8 2.75552 0.00068 0.00000 -0.04589 -0.04575 2.70977 D9 -0.80352 0.00233 0.00000 -0.01936 -0.01937 -0.82290 D10 -0.36749 0.00069 0.00000 0.00133 0.00168 -0.36582 D11 1.88321 0.00021 0.00000 -0.00111 -0.00111 1.88210 D12 -2.44711 0.00038 0.00000 0.00106 0.00092 -2.44619 D13 -2.59960 0.00037 0.00000 0.00384 0.00424 -2.59536 D14 -0.34890 -0.00011 0.00000 0.00139 0.00145 -0.34745 D15 1.60397 0.00006 0.00000 0.00357 0.00348 1.60745 D16 1.70167 0.00024 0.00000 0.00329 0.00374 1.70541 D17 -2.33081 -0.00024 0.00000 0.00084 0.00095 -2.32986 D18 -0.37795 -0.00007 0.00000 0.00302 0.00298 -0.37497 D19 -1.04781 0.00212 0.00000 -0.07301 -0.07285 -1.12067 D20 1.20621 0.00250 0.00000 -0.07424 -0.07417 1.13204 D21 3.10776 0.00283 0.00000 -0.07622 -0.07585 3.03191 D22 0.93323 -0.00031 0.00000 -0.09982 -0.10007 0.83316 D23 -3.09593 0.00007 0.00000 -0.10104 -0.10139 3.08587 D24 -1.19438 0.00040 0.00000 -0.10303 -0.10307 -1.29745 D25 3.07829 0.00050 0.00000 -0.09430 -0.09447 2.98383 D26 -0.95087 0.00088 0.00000 -0.09553 -0.09578 -1.04665 D27 0.95068 0.00121 0.00000 -0.09751 -0.09747 0.85322 D28 -0.59119 -0.00273 0.00000 -0.01669 -0.01705 -0.60823 D29 -2.77721 -0.00158 0.00000 -0.01564 -0.01566 -2.79287 D30 1.36901 -0.00087 0.00000 -0.04877 -0.04890 1.32011 D31 1.44573 -0.00104 0.00000 0.02780 0.02731 1.47303 D32 -0.74029 0.00011 0.00000 0.02886 0.02869 -0.71160 D33 -2.87726 0.00083 0.00000 -0.00427 -0.00455 -2.88181 D34 2.14125 -0.00138 0.00000 0.00818 0.00798 2.14922 D35 -0.04477 -0.00023 0.00000 0.00924 0.00936 -0.03541 D36 -2.18174 0.00048 0.00000 -0.02389 -0.02388 -2.20562 D37 1.40305 -0.00045 0.00000 -0.01015 -0.01123 1.39182 D38 -0.76846 -0.00006 0.00000 -0.00548 -0.00628 -0.77474 D39 3.09773 -0.00211 0.00000 0.02771 0.02689 3.12461 D40 2.04025 0.00032 0.00000 -0.09459 -0.09404 1.94621 D41 -0.13126 0.00071 0.00000 -0.08992 -0.08909 -0.22035 D42 -2.54825 -0.00134 0.00000 -0.05673 -0.05593 -2.60418 D43 -0.64995 -0.00111 0.00000 -0.00990 -0.01033 -0.66028 D44 -2.82147 -0.00072 0.00000 -0.00522 -0.00538 -2.82684 D45 1.04473 -0.00277 0.00000 0.02797 0.02779 1.07251 D46 -1.06657 -0.00204 0.00000 -0.06139 -0.06161 -1.12818 D47 1.15932 -0.00169 0.00000 -0.05893 -0.05832 1.10100 D48 -3.00077 -0.00192 0.00000 -0.03556 -0.03567 -3.03644 D49 3.01159 -0.00039 0.00000 -0.09695 -0.09805 2.91353 D50 -1.04571 -0.00005 0.00000 -0.09449 -0.09476 -1.14048 D51 1.07738 -0.00028 0.00000 -0.07112 -0.07211 1.00527 D52 1.11349 -0.00112 0.00000 -0.06704 -0.06765 1.04584 D53 -2.94381 -0.00078 0.00000 -0.06458 -0.06436 -3.00816 D54 -0.82071 -0.00101 0.00000 -0.04121 -0.04171 -0.86242 D55 -3.08268 0.00118 0.00000 -0.03155 -0.03183 -3.11451 D56 -0.89925 0.00035 0.00000 0.00269 0.00270 -0.89655 D57 1.09284 0.00204 0.00000 -0.01537 -0.01545 1.07739 D58 1.24276 0.00050 0.00000 -0.01478 -0.01491 1.22785 D59 -2.85699 -0.00033 0.00000 0.01946 0.01962 -2.83737 D60 -0.86490 0.00135 0.00000 0.00141 0.00147 -0.86343 D61 0.49626 0.00017 0.00000 0.05249 0.05255 0.54882 D62 2.67970 -0.00067 0.00000 0.08673 0.08709 2.76678 D63 -1.61140 0.00102 0.00000 0.06868 0.06894 -1.54246 D64 -0.10950 0.00023 0.00000 0.07245 0.07091 -0.03859 D65 -1.58637 -0.00114 0.00000 0.02371 0.02315 -1.56321 D66 1.66778 -0.00144 0.00000 0.00617 0.00541 1.67319 D67 1.53394 0.00068 0.00000 0.07961 0.07877 1.61270 D68 0.05707 -0.00069 0.00000 0.03088 0.03101 0.08808 D69 -2.97197 -0.00098 0.00000 0.01334 0.01327 -2.95870 D70 -1.80171 0.00217 0.00000 0.10363 0.10295 -1.69876 D71 3.00461 0.00080 0.00000 0.05490 0.05519 3.05980 D72 -0.02443 0.00051 0.00000 0.03736 0.03745 0.01302 D73 -1.79688 -0.00114 0.00000 -0.00723 -0.00646 -1.80334 D74 1.28980 0.00036 0.00000 -0.00577 -0.00512 1.28467 D75 2.99694 0.00077 0.00000 -0.01776 -0.01772 2.97922 D76 -0.19957 0.00227 0.00000 -0.01630 -0.01638 -0.21595 D77 0.03231 -0.00074 0.00000 -0.03883 -0.03905 -0.00673 D78 3.11899 0.00076 0.00000 -0.03737 -0.03771 3.08128 D79 1.91424 -0.00038 0.00000 -0.03665 -0.03667 1.87758 D80 -1.21499 -0.00057 0.00000 -0.02665 -0.02668 -1.24167 D81 0.00851 -0.00004 0.00000 -0.02363 -0.02351 -0.01501 D82 -3.12072 -0.00024 0.00000 -0.01363 -0.01353 -3.13425 D83 -3.03065 -0.00036 0.00000 -0.03882 -0.03897 -3.06962 D84 0.12331 -0.00056 0.00000 -0.02882 -0.02898 0.09432 D85 -0.46412 -0.00051 0.00000 0.02327 0.02337 -0.44075 D86 1.74712 -0.00077 0.00000 0.03165 0.03157 1.77869 D87 -2.57202 -0.00057 0.00000 0.03500 0.03482 -2.53721 D88 -2.65763 0.00040 0.00000 0.02776 0.02793 -2.62969 D89 -0.44639 0.00013 0.00000 0.03614 0.03613 -0.41026 D90 1.51766 0.00033 0.00000 0.03949 0.03938 1.55703 D91 1.62626 0.00031 0.00000 0.02713 0.02730 1.65357 D92 -2.44568 0.00005 0.00000 0.03551 0.03550 -2.41018 D93 -0.48164 0.00024 0.00000 0.03887 0.03875 -0.44289 D94 -0.02672 0.00077 0.00000 0.02369 0.02382 -0.00290 D95 -3.11845 -0.00063 0.00000 0.02228 0.02253 -3.09592 D96 0.01212 -0.00044 0.00000 -0.00135 -0.00145 0.01067 D97 -3.14055 -0.00029 0.00000 -0.01036 -0.01046 3.13217 Item Value Threshold Converged? Maximum Force 0.027214 0.000450 NO RMS Force 0.002754 0.000300 NO Maximum Displacement 0.223810 0.001800 NO RMS Displacement 0.053392 0.001200 NO Predicted change in Energy= 1.871054D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317542 -1.384681 0.367536 2 6 0 0.062262 -1.396850 0.419530 3 6 0 -0.905216 1.329185 0.428120 4 6 0 -1.933115 0.472342 0.047594 5 1 0 -1.817799 -1.972778 -0.403081 6 1 0 -1.830637 -1.443967 1.323536 7 1 0 -2.310825 0.561241 -0.972864 8 1 0 -2.748256 0.316371 0.748217 9 6 0 1.261685 -0.240489 -2.170891 10 1 0 0.807421 -1.085253 -2.669473 11 6 0 0.843227 1.048530 -2.122890 12 1 0 -0.066125 1.489854 -2.508458 13 1 0 -0.388806 1.891057 -0.347438 14 1 0 0.632133 -1.739973 -0.440444 15 6 0 -0.112943 0.999741 1.601513 16 1 0 0.659257 1.725763 1.860659 17 1 0 -0.727278 0.784659 2.479738 18 6 0 0.725879 -0.523326 1.374690 19 1 0 1.773994 -0.330447 1.127814 20 1 0 0.675726 -0.878599 2.408311 21 6 0 2.624232 -0.305122 -1.601052 22 6 0 1.936949 1.857594 -1.534442 23 8 0 2.989244 0.990512 -1.227571 24 8 0 3.334514 -1.254514 -1.403753 25 8 0 1.993794 3.024318 -1.304392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380837 0.000000 3 C 2.745679 2.892638 0.000000 4 C 1.982379 2.759301 1.391243 0.000000 5 H 1.090855 2.131434 3.525147 2.488979 0.000000 6 H 1.086607 2.098217 3.057539 2.304510 1.805826 7 H 2.563181 3.377043 2.127964 1.091743 2.643668 8 H 2.255091 3.307895 2.127216 1.086118 2.726066 9 C 3.795419 3.079946 3.730175 3.954308 3.950849 10 H 3.718676 3.192850 4.284591 4.161621 3.579946 11 C 4.097763 3.612989 3.105395 3.570864 4.378026 12 H 4.254450 4.113715 3.058330 3.324814 4.414838 13 H 3.479109 3.406175 1.088058 2.133939 4.119992 14 H 2.140163 1.087217 3.540845 3.422428 2.461252 15 C 2.942657 2.677952 1.453644 2.450682 3.969988 16 H 3.976432 3.490554 2.158012 3.402744 4.993949 17 H 3.084776 3.102711 2.130095 2.732565 4.135618 18 C 2.435541 1.454566 2.643533 3.134133 3.425154 19 H 3.353659 2.137500 3.228330 3.943856 4.235784 20 H 2.897240 2.144801 3.360781 3.768830 3.913926 21 C 4.536340 3.440685 4.386970 4.908350 4.893655 22 C 4.972081 4.233658 3.494106 4.404448 5.481776 23 O 5.170524 4.120638 4.245331 5.111181 5.706885 24 O 4.979562 3.748633 5.292124 5.730301 5.297507 25 O 5.761907 5.123422 3.778801 4.874533 6.349140 6 7 8 9 10 6 H 0.000000 7 H 3.086243 0.000000 8 H 2.066835 1.792603 0.000000 9 C 4.818904 3.852385 4.991083 0.000000 10 H 4.799181 3.913167 5.127181 1.081002 0.000000 11 C 5.023937 3.392352 4.655970 1.356090 2.202967 12 H 5.138578 2.873856 4.379135 2.207061 2.724001 13 H 3.999177 2.419447 3.040904 3.254626 3.959952 14 H 3.043761 3.773600 4.131403 2.374708 2.329797 15 C 2.999909 3.413266 2.853066 4.202238 4.841032 16 H 4.066357 4.266890 3.851630 4.525756 5.333466 17 H 2.742441 3.804996 2.702186 5.160936 5.689134 18 C 2.717714 3.988592 3.628659 3.596976 4.083830 19 H 3.777777 4.679070 4.584016 3.339463 3.990411 20 H 2.788948 4.735501 3.988422 4.660433 5.083693 21 C 5.449408 5.049752 5.896520 1.478319 2.247427 22 C 5.767413 4.476548 5.434800 2.294123 3.350295 23 O 5.972109 5.323522 6.105498 2.321567 3.338897 24 O 5.844038 5.945795 6.640688 2.431741 2.831412 25 O 6.441883 4.970554 5.833800 3.456265 4.489933 11 12 13 14 15 11 C 0.000000 12 H 1.081827 0.000000 13 H 2.319480 2.221508 0.000000 14 H 3.263577 3.898208 3.772976 0.000000 15 C 3.845494 4.139356 2.160776 3.497251 0.000000 16 H 4.044893 4.435202 2.449786 4.160185 1.091126 17 H 4.870349 5.080997 3.054767 4.092582 1.093137 18 C 3.836349 4.445110 3.168200 2.187175 1.753512 19 H 3.651710 4.463408 3.433533 2.397925 2.356760 20 H 4.926832 5.507680 4.049491 2.976453 2.191137 21 C 2.297100 3.359069 3.933592 2.715561 4.410354 22 C 1.482257 2.257487 2.611367 3.980184 3.843460 23 O 2.326017 3.350417 3.605113 3.692031 4.198496 24 O 3.468095 4.507358 4.987337 2.909725 5.098847 25 O 2.428473 2.836833 2.806568 5.029811 4.120866 16 17 18 19 20 16 H 0.000000 17 H 1.786453 0.000000 18 C 2.301957 2.245801 0.000000 19 H 2.451061 3.054099 1.093936 0.000000 20 H 2.661371 2.177142 1.094124 1.773792 0.000000 21 C 4.468676 5.391947 3.536440 2.858367 4.494502 22 C 3.629958 4.935883 3.949497 3.449882 4.962131 23 O 3.937843 5.253480 3.766470 2.961352 4.697402 24 O 5.166763 5.978117 3.880639 3.114154 4.662864 25 O 3.672164 5.171069 4.622864 4.149504 5.545650 21 22 23 24 25 21 C 0.000000 22 C 2.270271 0.000000 23 O 1.396921 1.397614 0.000000 24 O 1.201987 3.414012 2.278243 0.000000 25 O 3.401562 1.190546 2.265655 4.485065 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.592780 -1.100814 -0.655705 2 6 0 -1.505356 -1.476787 0.107751 3 6 0 -1.701226 1.407749 0.015860 4 6 0 -2.513781 0.855065 -0.968951 5 1 0 -2.707074 -1.530596 -1.651792 6 1 0 -3.541453 -1.029594 -0.130668 7 1 0 -2.245619 1.047784 -2.009552 8 1 0 -3.589412 0.914519 -0.830618 9 6 0 1.127083 -0.658985 -1.266123 10 1 0 0.846295 -1.350435 -2.048185 11 6 0 1.042195 0.694375 -1.252296 12 1 0 0.610836 1.362648 -1.985569 13 1 0 -0.738676 1.819135 -0.281007 14 1 0 -0.650418 -1.951827 -0.367075 15 6 0 -1.768873 0.872580 1.365712 16 1 0 -1.126010 1.367381 2.095407 17 1 0 -2.791194 0.820781 1.749280 18 6 0 -1.296935 -0.816099 1.386741 19 1 0 -0.271212 -0.904663 1.756529 20 1 0 -1.976984 -1.153021 2.174855 21 6 0 1.907484 -1.084751 -0.084968 22 6 0 1.784632 1.182112 -0.065711 23 8 0 2.282038 0.066036 0.612733 24 8 0 2.169369 -2.189241 0.310368 25 8 0 1.959376 2.290857 0.331215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1112665 0.6327967 0.5200713 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 795.1969473648 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.014396 0.004985 0.002111 Ang= -1.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.819124580 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0091 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 -0.001719723 -0.025517677 0.000708543 2 6 0.006082774 0.002077097 0.000109846 3 6 0.009197701 -0.001596292 -0.000639098 4 6 -0.012650312 0.019803601 -0.002309773 5 1 -0.000010361 0.000332830 0.000161335 6 1 -0.001134677 0.003344860 0.000585573 7 1 0.000431009 -0.000224473 -0.000379942 8 1 0.000574524 -0.002861632 0.001957647 9 6 -0.004115469 0.015214482 -0.010222911 10 1 -0.001959499 -0.001060674 0.003082558 11 6 0.006463708 -0.014004638 -0.005722179 12 1 0.000841013 -0.000305615 -0.000295778 13 1 -0.001036484 0.000560183 0.000915024 14 1 -0.000938766 0.001743416 -0.000698318 15 6 -0.000545203 -0.005169857 -0.000326279 16 1 -0.000050922 0.000384733 0.000030467 17 1 -0.000232252 0.000934239 0.000218265 18 6 -0.000308936 0.006005984 0.006305358 19 1 -0.000500694 -0.000534757 0.000959990 20 1 0.000448033 -0.000436684 -0.000276549 21 6 0.001390721 -0.000633679 0.005709576 22 6 -0.001631941 -0.015007914 0.001099708 23 8 0.000971401 -0.002487564 -0.000700791 24 8 -0.000332913 0.001886371 -0.002233146 25 8 0.000767267 0.017553662 0.001960874 ------------------------------------------------------------------- Cartesian Forces: Max 0.025517677 RMS 0.006012533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017614935 RMS 0.002335879 Search for a saddle point. Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00496 -0.00155 0.00370 0.00554 0.00757 Eigenvalues --- 0.01052 0.01213 0.01615 0.01880 0.02368 Eigenvalues --- 0.02748 0.02915 0.03127 0.03235 0.03716 Eigenvalues --- 0.03829 0.03984 0.04077 0.04441 0.04581 Eigenvalues --- 0.04682 0.05285 0.05383 0.05443 0.05775 Eigenvalues --- 0.05812 0.06192 0.06298 0.06609 0.06855 Eigenvalues --- 0.07302 0.07427 0.08060 0.09360 0.09710 Eigenvalues --- 0.10331 0.10696 0.10935 0.13068 0.14360 Eigenvalues --- 0.16229 0.17830 0.18204 0.21327 0.22897 Eigenvalues --- 0.24101 0.25189 0.25696 0.26792 0.28032 Eigenvalues --- 0.28145 0.28342 0.28609 0.28674 0.28932 Eigenvalues --- 0.28990 0.29203 0.29336 0.29543 0.29572 Eigenvalues --- 0.29835 0.32125 0.33561 0.34050 0.39990 Eigenvalues --- 0.43447 0.50489 0.64069 4.63290 Eigenvectors required to have negative eigenvalues: D24 D23 D22 D36 D21 1 -0.23045 -0.22976 -0.22250 -0.21305 -0.19394 D20 D19 D49 D27 D26 1 -0.19324 -0.18598 -0.17635 -0.17409 -0.17339 RFO step: Lambda0=1.145066290D-03 Lambda=-9.84285166D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.07553797 RMS(Int)= 0.00299700 Iteration 2 RMS(Cart)= 0.00351702 RMS(Int)= 0.00077434 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00077431 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 0.00634 0.00000 0.01124 0.01150 2.62090 R2 3.74615 0.01399 0.00000 0.13909 0.13928 3.88543 R3 2.06142 -0.00029 0.00000 -0.00711 -0.00711 2.05430 R4 2.05339 0.00087 0.00000 0.00162 0.00162 2.05501 R5 5.82025 0.00428 0.00000 -0.07106 -0.07164 5.74862 R6 2.05454 -0.00049 0.00000 -0.00348 -0.00348 2.05106 R7 2.74873 0.00482 0.00000 0.01834 0.01802 2.76675 R8 2.62907 0.00369 0.00000 -0.00597 -0.00603 2.62304 R9 5.86835 0.00402 0.00000 -0.08003 -0.07952 5.78883 R10 2.05613 -0.00085 0.00000 -0.00083 -0.00083 2.05531 R11 2.74699 0.00095 0.00000 -0.00148 -0.00110 2.74589 R12 2.06309 0.00019 0.00000 -0.00263 -0.00263 2.06046 R13 2.05247 0.00124 0.00000 0.00030 0.00030 2.05276 R14 2.04280 0.00023 0.00000 0.00181 0.00181 2.04461 R15 2.56264 -0.01104 0.00000 -0.01207 -0.01198 2.55066 R16 2.79362 0.00288 0.00000 0.01765 0.01776 2.81137 R17 2.04436 -0.00073 0.00000 -0.00260 -0.00260 2.04176 R18 2.80106 0.00239 0.00000 0.01294 0.01295 2.81401 R19 2.06193 0.00023 0.00000 0.00378 0.00378 2.06571 R20 2.06573 0.00012 0.00000 0.00136 0.00136 2.06709 R21 3.31366 -0.00320 0.00000 -0.05106 -0.05132 3.26234 R22 2.06724 -0.00079 0.00000 -0.00168 -0.00168 2.06556 R23 2.06759 -0.00014 0.00000 0.00163 0.00163 2.06922 R24 2.63980 -0.00279 0.00000 -0.01469 -0.01481 2.62499 R25 2.27143 -0.00205 0.00000 -0.01322 -0.01322 2.25821 R26 2.64111 -0.00021 0.00000 -0.00092 -0.00109 2.64001 R27 2.24981 0.01761 0.00000 0.09157 0.09157 2.34137 A1 1.90141 -0.00400 0.00000 -0.03805 -0.04000 1.86141 A2 2.07156 0.00158 0.00000 0.02434 0.02341 2.09497 A3 2.02443 0.00061 0.00000 0.02680 0.02440 2.04883 A4 1.82204 0.00135 0.00000 0.00574 0.00749 1.82953 A5 1.61729 -0.00012 0.00000 -0.06686 -0.06574 1.55155 A6 1.95580 -0.00023 0.00000 0.01574 0.01415 1.96995 A7 1.93281 0.00090 0.00000 0.00393 0.00264 1.93546 A8 2.09066 -0.00085 0.00000 -0.01734 -0.01819 2.07246 A9 2.06613 0.00102 0.00000 0.02517 0.02485 2.09098 A10 0.72138 0.00001 0.00000 -0.09268 -0.09222 0.62915 A11 1.72051 -0.00061 0.00000 0.02706 0.02587 1.74637 A12 2.05987 0.00015 0.00000 -0.02388 -0.02375 2.03611 A13 1.70686 0.00104 0.00000 0.04916 0.04974 1.75660 A14 2.06434 -0.00002 0.00000 0.02696 0.02487 2.08921 A15 2.07589 0.00087 0.00000 0.01840 0.01556 2.09145 A16 0.63327 0.00040 0.00000 0.02934 0.02933 0.66260 A17 1.91320 -0.00042 0.00000 -0.00152 -0.00249 1.91071 A18 2.01942 0.00011 0.00000 0.00477 0.00427 2.02369 A19 1.87902 -0.00162 0.00000 -0.01706 -0.01945 1.85957 A20 1.91194 0.00051 0.00000 -0.02265 -0.02228 1.88966 A21 1.56521 -0.00074 0.00000 -0.03833 -0.03650 1.52871 A22 2.05005 -0.00006 0.00000 0.00019 0.00019 2.05024 A23 2.05613 0.00120 0.00000 0.02573 0.02429 2.08042 A24 1.93370 0.00034 0.00000 0.03247 0.03095 1.96465 A25 1.50161 -0.00106 0.00000 -0.05660 -0.05603 1.44558 A26 1.77924 0.00175 0.00000 0.01976 0.01794 1.79718 A27 1.58912 -0.00180 0.00000 0.03741 0.03799 1.62711 A28 2.25166 0.00089 0.00000 -0.00820 -0.00831 2.24335 A29 2.13050 -0.00075 0.00000 0.01064 0.01099 2.14149 A30 1.88844 0.00003 0.00000 -0.00065 -0.00090 1.88754 A31 1.86369 0.00037 0.00000 -0.01668 -0.01774 1.84595 A32 1.35169 0.00045 0.00000 0.04603 0.04663 1.39832 A33 1.61080 -0.00182 0.00000 -0.01033 -0.01010 1.60071 A34 2.25820 0.00014 0.00000 -0.00326 -0.00343 2.25477 A35 1.88094 0.00128 0.00000 -0.00145 -0.00139 1.87955 A36 2.14012 -0.00137 0.00000 0.00233 0.00209 2.14221 A37 2.01157 -0.00061 0.00000 -0.02200 -0.02178 1.98978 A38 1.96796 -0.00044 0.00000 -0.01004 -0.01026 1.95770 A39 1.93174 0.00144 0.00000 0.01602 0.01426 1.94600 A40 1.91541 0.00006 0.00000 -0.01385 -0.01466 1.90075 A41 1.84432 -0.00132 0.00000 0.01006 0.01123 1.85555 A42 1.77405 0.00104 0.00000 0.02779 0.02800 1.80206 A43 1.96960 0.00007 0.00000 0.00792 0.00519 1.97479 A44 1.97666 0.00039 0.00000 -0.00532 -0.00468 1.97198 A45 1.98716 -0.00043 0.00000 -0.03222 -0.03189 1.95527 A46 1.91174 -0.00130 0.00000 0.00732 0.00822 1.91996 A47 1.70915 0.00175 0.00000 0.02865 0.02983 1.73898 A48 1.89059 -0.00039 0.00000 -0.00169 -0.00261 1.88798 A49 1.87899 0.00111 0.00000 0.00015 0.00032 1.87932 A50 2.26849 -0.00044 0.00000 -0.00867 -0.00877 2.25972 A51 2.13446 -0.00062 0.00000 0.00897 0.00885 2.14332 A52 1.87979 -0.00014 0.00000 -0.00110 -0.00106 1.87873 A53 2.27425 -0.00062 0.00000 -0.02793 -0.02795 2.24630 A54 2.12894 0.00078 0.00000 0.02900 0.02897 2.15791 A55 1.89650 -0.00227 0.00000 0.00293 0.00284 1.89934 D1 -0.99519 -0.00001 0.00000 -0.07500 -0.07459 -1.06979 D2 -1.77876 -0.00044 0.00000 0.02950 0.02915 -1.74961 D3 0.97176 0.00051 0.00000 -0.02081 -0.02168 0.95008 D4 1.08479 -0.00038 0.00000 -0.08146 -0.08157 1.00322 D5 0.30123 -0.00080 0.00000 0.02304 0.02218 0.32341 D6 3.05175 0.00014 0.00000 -0.02727 -0.02866 3.02309 D7 -2.78985 0.00217 0.00000 0.01516 0.01655 -2.77330 D8 2.70977 0.00174 0.00000 0.11966 0.12030 2.83007 D9 -0.82290 0.00269 0.00000 0.06935 0.06947 -0.75343 D10 -0.36582 0.00121 0.00000 0.12962 0.12812 -0.23769 D11 1.88210 0.00034 0.00000 0.10200 0.10056 1.98266 D12 -2.44619 0.00049 0.00000 0.11904 0.11772 -2.32847 D13 -2.59536 0.00080 0.00000 0.11897 0.11871 -2.47665 D14 -0.34745 -0.00007 0.00000 0.09135 0.09115 -0.25630 D15 1.60745 0.00008 0.00000 0.10840 0.10831 1.71576 D16 1.70541 0.00086 0.00000 0.12167 0.12209 1.82750 D17 -2.32986 -0.00002 0.00000 0.09405 0.09453 -2.23534 D18 -0.37497 0.00014 0.00000 0.11109 0.11169 -0.26328 D19 -1.12067 0.00190 0.00000 -0.00189 -0.00247 -1.12314 D20 1.13204 0.00273 0.00000 -0.02091 -0.02156 1.11048 D21 3.03191 0.00251 0.00000 -0.01116 -0.01102 3.02089 D22 0.83316 -0.00035 0.00000 -0.02775 -0.02769 0.80547 D23 3.08587 0.00048 0.00000 -0.04677 -0.04677 3.03909 D24 -1.29745 0.00026 0.00000 -0.03703 -0.03623 -1.33368 D25 2.98383 0.00067 0.00000 -0.04814 -0.04818 2.93565 D26 -1.04665 0.00150 0.00000 -0.06716 -0.06726 -1.11391 D27 0.85322 0.00127 0.00000 -0.05742 -0.05672 0.79650 D28 -0.60823 -0.00286 0.00000 -0.11831 -0.11805 -0.72629 D29 -2.79287 -0.00147 0.00000 -0.13044 -0.12971 -2.92257 D30 1.32011 -0.00089 0.00000 -0.09720 -0.09728 1.22282 D31 1.47303 -0.00170 0.00000 -0.08246 -0.08281 1.39023 D32 -0.71160 -0.00031 0.00000 -0.09459 -0.09446 -0.80606 D33 -2.88181 0.00027 0.00000 -0.06135 -0.06204 -2.94385 D34 2.14922 -0.00216 0.00000 -0.16650 -0.16690 1.98233 D35 -0.03541 -0.00077 0.00000 -0.17862 -0.17855 -0.21396 D36 -2.20562 -0.00020 0.00000 -0.14539 -0.14613 -2.35175 D37 1.39182 -0.00054 0.00000 -0.05525 -0.05573 1.33609 D38 -0.77474 0.00019 0.00000 -0.01050 -0.01038 -0.78512 D39 3.12461 -0.00190 0.00000 -0.10082 -0.10172 3.02290 D40 1.94621 0.00082 0.00000 0.00549 0.00567 1.95188 D41 -0.22035 0.00155 0.00000 0.05024 0.05101 -0.16934 D42 -2.60418 -0.00054 0.00000 -0.04008 -0.04032 -2.64450 D43 -0.66028 -0.00113 0.00000 -0.09572 -0.09669 -0.75697 D44 -2.82684 -0.00040 0.00000 -0.05097 -0.05134 -2.87819 D45 1.07251 -0.00248 0.00000 -0.14129 -0.14268 0.92983 D46 -1.12818 -0.00198 0.00000 -0.10158 -0.10036 -1.22854 D47 1.10100 -0.00176 0.00000 -0.09456 -0.09346 1.00754 D48 -3.03644 -0.00278 0.00000 -0.09413 -0.09321 -3.12965 D49 2.91353 0.00011 0.00000 -0.04656 -0.04678 2.86675 D50 -1.14048 0.00033 0.00000 -0.03954 -0.03988 -1.18035 D51 1.00527 -0.00069 0.00000 -0.03912 -0.03963 0.96564 D52 1.04584 -0.00062 0.00000 -0.05535 -0.05589 0.98995 D53 -3.00816 -0.00040 0.00000 -0.04832 -0.04899 -3.05715 D54 -0.86242 -0.00142 0.00000 -0.04790 -0.04874 -0.91116 D55 -3.11451 0.00173 0.00000 0.00737 0.00663 -3.10788 D56 -0.89655 0.00087 0.00000 -0.04075 -0.04078 -0.93733 D57 1.07739 0.00279 0.00000 -0.00248 -0.00333 1.07406 D58 1.22785 0.00018 0.00000 -0.06586 -0.06636 1.16149 D59 -2.83737 -0.00067 0.00000 -0.11399 -0.11377 -2.95114 D60 -0.86343 0.00124 0.00000 -0.07571 -0.07632 -0.93975 D61 0.54882 -0.00012 0.00000 -0.09780 -0.09802 0.45080 D62 2.76678 -0.00098 0.00000 -0.14592 -0.14543 2.62135 D63 -1.54246 0.00094 0.00000 -0.10765 -0.10798 -1.65045 D64 -0.03859 -0.00019 0.00000 0.06719 0.06744 0.02885 D65 -1.56321 -0.00113 0.00000 0.02074 0.02120 -1.54202 D66 1.67319 -0.00162 0.00000 0.04914 0.04944 1.72263 D67 1.61270 0.00012 0.00000 0.00680 0.00656 1.61926 D68 0.08808 -0.00082 0.00000 -0.03965 -0.03969 0.04839 D69 -2.95870 -0.00131 0.00000 -0.01125 -0.01145 -2.97015 D70 -1.69876 0.00114 0.00000 0.02004 0.02011 -1.67865 D71 3.05980 0.00020 0.00000 -0.02641 -0.02614 3.03367 D72 0.01302 -0.00029 0.00000 0.00198 0.00210 0.01512 D73 -1.80334 -0.00125 0.00000 -0.02890 -0.02769 -1.83104 D74 1.28467 -0.00017 0.00000 -0.01876 -0.01776 1.26691 D75 2.97922 0.00111 0.00000 0.01472 0.01482 2.99404 D76 -0.21595 0.00218 0.00000 0.02486 0.02476 -0.19119 D77 -0.00673 -0.00001 0.00000 0.00470 0.00440 -0.00233 D78 3.08128 0.00106 0.00000 0.01484 0.01434 3.09562 D79 1.87758 0.00042 0.00000 -0.02963 -0.03045 1.84712 D80 -1.24167 -0.00052 0.00000 -0.02840 -0.02915 -1.27082 D81 -0.01501 0.00047 0.00000 -0.00809 -0.00797 -0.02298 D82 -3.13425 -0.00047 0.00000 -0.00687 -0.00667 -3.14092 D83 -3.06962 -0.00007 0.00000 0.01831 0.01839 -3.05123 D84 0.09432 -0.00101 0.00000 0.01954 0.01969 0.11401 D85 -0.44075 -0.00022 0.00000 0.12361 0.12385 -0.31690 D86 1.77869 -0.00069 0.00000 0.12844 0.12826 1.90695 D87 -2.53721 -0.00074 0.00000 0.14146 0.14163 -2.39558 D88 -2.62969 0.00052 0.00000 0.13424 0.13442 -2.49528 D89 -0.41026 0.00005 0.00000 0.13906 0.13883 -0.27143 D90 1.55703 0.00000 0.00000 0.15208 0.15219 1.70923 D91 1.65357 0.00051 0.00000 0.13467 0.13478 1.78834 D92 -2.41018 0.00004 0.00000 0.13950 0.13919 -2.27100 D93 -0.44289 -0.00001 0.00000 0.15252 0.15255 -0.29034 D94 -0.00290 0.00031 0.00000 -0.00988 -0.00953 -0.01243 D95 -3.09592 -0.00067 0.00000 -0.01844 -0.01802 -3.11394 D96 0.01067 -0.00051 0.00000 0.01105 0.01077 0.02144 D97 3.13217 0.00032 0.00000 0.00911 0.00869 3.14086 Item Value Threshold Converged? Maximum Force 0.017615 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.267145 0.001800 NO RMS Displacement 0.075797 0.001200 NO Predicted change in Energy=-7.227082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340507 -1.433693 0.309844 2 6 0 0.043186 -1.413467 0.402235 3 6 0 -0.849856 1.309990 0.415218 4 6 0 -1.945263 0.519713 0.095476 5 1 0 -1.823618 -1.965540 -0.505943 6 1 0 -1.903254 -1.483912 1.239025 7 1 0 -2.376773 0.636768 -0.898990 8 1 0 -2.696238 0.322486 0.855168 9 6 0 1.282398 -0.257708 -2.124140 10 1 0 0.842165 -1.135252 -2.578833 11 6 0 0.825505 1.012336 -2.132031 12 1 0 -0.086897 1.407034 -2.555248 13 1 0 -0.360232 1.892336 -0.361996 14 1 0 0.628724 -1.656955 -0.478617 15 6 0 -0.034690 0.981476 1.572358 16 1 0 0.782035 1.684678 1.755098 17 1 0 -0.631481 0.886733 2.484164 18 6 0 0.692921 -0.575828 1.412085 19 1 0 1.769042 -0.471068 1.251655 20 1 0 0.534359 -0.957458 2.426091 21 6 0 2.654706 -0.252921 -1.549645 22 6 0 1.900133 1.883260 -1.580563 23 8 0 2.973664 1.060769 -1.230209 24 8 0 3.388869 -1.169494 -1.328490 25 8 0 1.892878 3.110885 -1.413201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386922 0.000000 3 C 2.789201 2.866167 0.000000 4 C 2.056083 2.790199 1.388053 0.000000 5 H 1.087091 2.148145 3.539188 2.559880 0.000000 6 H 1.087466 2.119860 3.097450 2.307375 1.811966 7 H 2.611883 3.428243 2.124110 1.090351 2.689326 8 H 2.284633 3.274618 2.139591 1.086275 2.801634 9 C 3.766544 3.042038 3.667768 3.993604 3.896484 10 H 3.632848 3.098797 4.219773 4.202451 3.477449 11 C 4.078899 3.594307 3.063316 3.589097 4.304620 12 H 4.224928 4.088869 3.068418 3.356665 4.311624 13 H 3.531965 3.416888 1.087621 2.146089 4.128611 14 H 2.132930 1.085377 3.433351 3.419484 2.471832 15 C 3.021944 2.666646 1.453063 2.458596 4.025482 16 H 4.039577 3.460438 2.144467 3.398476 5.022532 17 H 3.258030 3.174983 2.123057 2.750737 4.300859 18 C 2.466921 1.464101 2.632530 3.145422 3.455879 19 H 3.388650 2.142011 3.275732 4.014282 4.269637 20 H 2.867128 2.131945 3.331814 3.709761 3.895268 21 C 4.562198 3.460743 4.311071 4.946019 4.906909 22 C 5.007751 4.271785 3.445899 4.410832 5.462087 23 O 5.215954 4.168264 4.169994 5.123088 5.718131 24 O 5.012079 3.774723 5.211060 5.773566 5.336693 25 O 5.837539 5.214109 3.756185 4.870483 6.356536 6 7 8 9 10 6 H 0.000000 7 H 3.048378 0.000000 8 H 2.009787 1.810497 0.000000 9 C 4.791955 3.961138 5.004243 0.000000 10 H 4.715393 4.040234 5.141757 1.081959 0.000000 11 C 5.004137 3.451959 4.669253 1.349750 2.193637 12 H 5.104236 2.929169 4.428978 2.198224 2.706830 13 H 4.042677 2.435416 3.066405 3.228943 3.940358 14 H 3.064498 3.804062 4.092987 2.256752 2.174543 15 C 3.111396 3.422241 2.834161 4.115142 4.741497 16 H 4.185340 4.256802 3.842372 4.367117 5.170936 17 H 2.964411 3.815004 2.689837 5.119486 5.647477 18 C 2.755846 4.029202 3.550144 3.599106 4.032698 19 H 3.809432 4.800037 4.552544 3.417358 3.996608 20 H 2.761926 4.698128 3.813504 4.664098 5.017531 21 C 5.483340 5.150794 5.894644 1.487715 2.263413 22 C 5.809791 4.506685 5.430970 2.293647 3.350710 23 O 6.029664 5.377421 6.086186 2.323333 3.344336 24 O 5.890463 6.057201 6.634975 2.429328 2.837293 25 O 6.523579 4.961410 5.829293 3.496504 4.526851 11 12 13 14 15 11 C 0.000000 12 H 1.080452 0.000000 13 H 2.305080 2.262871 0.000000 14 H 3.146047 3.769952 3.686340 0.000000 15 C 3.803075 4.149814 2.162722 3.407042 0.000000 16 H 3.945085 4.405815 2.414535 4.022374 1.093126 17 H 4.842297 5.095386 3.030749 4.103234 1.093859 18 C 3.885948 4.503286 3.216881 2.178924 1.726354 19 H 3.813145 4.632956 3.566981 2.387571 2.337986 20 H 4.974065 5.548920 4.085957 2.989236 2.193659 21 C 2.299136 3.359029 3.886192 2.687567 4.301568 22 C 1.489111 2.263867 2.567925 3.919679 3.807579 23 O 2.330283 3.353008 3.544032 3.667377 4.112282 24 O 3.460765 4.497153 4.936058 2.928874 4.976177 25 O 2.461689 2.850770 2.768826 5.020342 4.142881 16 17 18 19 20 16 H 0.000000 17 H 1.779405 0.000000 18 C 2.288118 2.245546 0.000000 19 H 2.423814 3.020796 1.093046 0.000000 20 H 2.737235 2.182566 1.094985 1.772095 0.000000 21 C 4.264096 5.326298 3.567172 2.946060 4.560562 22 C 3.523664 4.891231 4.057143 3.685308 5.097871 23 O 3.755603 5.179182 3.855121 3.155517 4.836526 24 O 4.944734 5.909959 3.889900 3.125505 4.721236 25 O 3.647761 5.148660 4.797290 4.466226 5.756488 21 22 23 24 25 21 C 0.000000 22 C 2.265746 0.000000 23 O 1.389085 1.397035 0.000000 24 O 1.194994 3.405757 2.270710 0.000000 25 O 3.451694 1.239002 2.324772 4.535065 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634214 -1.030130 -0.760692 2 6 0 -1.567652 -1.450457 0.019900 3 6 0 -1.607606 1.414135 0.106077 4 6 0 -2.513318 1.019539 -0.868946 5 1 0 -2.715267 -1.358914 -1.793696 6 1 0 -3.600699 -0.926374 -0.273123 7 1 0 -2.293363 1.294953 -1.900756 8 1 0 -3.576385 1.048099 -0.647433 9 6 0 1.082646 -0.674078 -1.255699 10 1 0 0.754131 -1.354488 -2.030138 11 6 0 1.039067 0.674944 -1.247668 12 1 0 0.633994 1.349350 -1.988255 13 1 0 -0.648220 1.833846 -0.187761 14 1 0 -0.682766 -1.841335 -0.472272 15 6 0 -1.660407 0.812427 1.427648 16 1 0 -0.926416 1.216309 2.129831 17 1 0 -2.656042 0.885196 1.874799 18 6 0 -1.380743 -0.889757 1.359404 19 1 0 -0.403428 -1.125640 1.788313 20 1 0 -2.151681 -1.230339 2.058440 21 6 0 1.875790 -1.119100 -0.078341 22 6 0 1.823195 1.146029 -0.072646 23 8 0 2.289547 0.017081 0.605366 24 8 0 2.115703 -2.226466 0.301387 25 8 0 2.035450 2.307889 0.301727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0990766 0.6328414 0.5172263 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.9573445361 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.015628 -0.002640 0.012780 Ang= -2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.821163916 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014495384 -0.023933523 0.007066108 2 6 -0.006947797 0.002687657 -0.000386140 3 6 -0.002676976 -0.001573363 -0.002001470 4 6 -0.005037862 0.029644376 -0.002954547 5 1 0.000189634 -0.000154473 -0.001828876 6 1 0.001178862 0.000343511 -0.000562556 7 1 -0.001361463 -0.000148703 0.000124780 8 1 0.001986051 -0.001745283 0.000523304 9 6 0.000091580 0.010415229 -0.010065981 10 1 0.000077638 -0.000418056 0.002502653 11 6 0.011446207 -0.005147150 -0.004165022 12 1 -0.000189860 0.000670770 0.000658596 13 1 -0.002435433 -0.001591724 -0.000416098 14 1 -0.000786220 -0.002321487 0.000448399 15 6 0.002848909 -0.002800464 0.003099737 16 1 -0.000681173 -0.000185985 0.000145339 17 1 0.000342121 -0.001115491 0.000105837 18 6 -0.005641402 0.000678783 0.006677817 19 1 -0.000729214 0.000892138 -0.000051864 20 1 0.001587215 -0.000235772 -0.000325750 21 6 -0.012752284 -0.000122336 -0.000870234 22 6 -0.007338708 0.047850788 0.007894996 23 8 -0.000359975 0.011839402 0.000443436 24 8 0.007659950 -0.005385557 0.000977493 25 8 0.005034814 -0.058143290 -0.007039959 ------------------------------------------------------------------- Cartesian Forces: Max 0.058143290 RMS 0.010707396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058593403 RMS 0.005041644 Search for a saddle point. Step number 48 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01239 -0.00396 0.00465 0.00671 0.00815 Eigenvalues --- 0.01077 0.01234 0.01612 0.01894 0.02385 Eigenvalues --- 0.02757 0.02903 0.03159 0.03194 0.03719 Eigenvalues --- 0.03806 0.04066 0.04077 0.04439 0.04590 Eigenvalues --- 0.04694 0.05284 0.05354 0.05413 0.05790 Eigenvalues --- 0.05824 0.06211 0.06320 0.06635 0.06868 Eigenvalues --- 0.07273 0.07424 0.08080 0.09374 0.09724 Eigenvalues --- 0.10340 0.10703 0.10925 0.13090 0.14454 Eigenvalues --- 0.16221 0.17814 0.18421 0.21343 0.22889 Eigenvalues --- 0.24250 0.25327 0.25914 0.26855 0.28034 Eigenvalues --- 0.28147 0.28354 0.28678 0.28730 0.28934 Eigenvalues --- 0.29000 0.29208 0.29340 0.29576 0.29594 Eigenvalues --- 0.29893 0.32158 0.33571 0.34144 0.40780 Eigenvalues --- 0.43536 0.52293 0.64068 4.63011 Eigenvectors required to have negative eigenvalues: R2 D45 D17 D42 D39 1 -0.21625 0.19873 -0.18342 0.18225 0.18202 D18 D14 D15 D11 D12 1 -0.18149 -0.18009 -0.17817 -0.17615 -0.17423 RFO step: Lambda0=8.866875789D-03 Lambda=-1.27673234D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11344088 RMS(Int)= 0.00538523 Iteration 2 RMS(Cart)= 0.00641890 RMS(Int)= 0.00123830 Iteration 3 RMS(Cart)= 0.00001688 RMS(Int)= 0.00123817 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62090 -0.00938 0.00000 -0.06119 -0.06042 2.56048 R2 3.88543 0.02118 0.00000 0.06390 0.06477 3.95021 R3 2.05430 0.00136 0.00000 0.00415 0.00415 2.05846 R4 2.05501 -0.00110 0.00000 -0.00504 -0.00504 2.04998 R5 5.74862 0.00657 0.00000 0.03642 0.03688 5.78550 R6 2.05106 -0.00027 0.00000 0.00402 0.00402 2.05509 R7 2.76675 0.00189 0.00000 0.01144 0.01110 2.77785 R8 2.62304 -0.00628 0.00000 -0.02769 -0.02759 2.59545 R9 5.78883 0.00465 0.00000 -0.00630 -0.00704 5.78179 R10 2.05531 -0.00165 0.00000 -0.00277 -0.00277 2.05253 R11 2.74589 0.00527 0.00000 0.02849 0.02856 2.77445 R12 2.06046 0.00041 0.00000 0.00083 0.00083 2.06129 R13 2.05276 -0.00069 0.00000 -0.00515 -0.00515 2.04761 R14 2.04461 -0.00074 0.00000 -0.00101 -0.00101 2.04359 R15 2.55066 -0.00538 0.00000 0.00951 0.00884 2.55949 R16 2.81137 -0.00174 0.00000 -0.00970 -0.00971 2.80166 R17 2.04176 0.00015 0.00000 0.00162 0.00162 2.04338 R18 2.81401 -0.00475 0.00000 -0.00915 -0.00919 2.80482 R19 2.06571 -0.00060 0.00000 -0.00048 -0.00048 2.06523 R20 2.06709 0.00000 0.00000 0.00212 0.00212 2.06922 R21 3.26234 -0.00197 0.00000 -0.06992 -0.07048 3.19186 R22 2.06556 -0.00062 0.00000 0.00352 0.00352 2.06908 R23 2.06922 -0.00045 0.00000 0.00259 0.00259 2.07181 R24 2.62499 0.00385 0.00000 0.00761 0.00769 2.63267 R25 2.25821 0.00902 0.00000 0.00320 0.00320 2.26141 R26 2.64001 -0.00764 0.00000 0.00210 0.00216 2.64218 R27 2.34137 -0.05859 0.00000 -0.02724 -0.02724 2.31414 A1 1.86141 -0.00094 0.00000 -0.00488 -0.00773 1.85367 A2 2.09497 0.00013 0.00000 0.00518 0.00573 2.10070 A3 2.04883 -0.00042 0.00000 0.00531 0.00526 2.05409 A4 1.82953 0.00009 0.00000 -0.00099 -0.00003 1.82950 A5 1.55155 0.00065 0.00000 -0.01970 -0.01829 1.53325 A6 1.96995 0.00048 0.00000 0.00424 0.00382 1.97377 A7 1.93546 0.00014 0.00000 -0.01472 -0.01562 1.91983 A8 2.07246 -0.00043 0.00000 0.01391 0.01417 2.08663 A9 2.09098 -0.00061 0.00000 0.00743 0.00588 2.09685 A10 0.62915 0.00095 0.00000 0.10829 0.10906 0.73822 A11 1.74637 0.00072 0.00000 -0.01431 -0.01405 1.73232 A12 2.03611 0.00162 0.00000 0.01363 0.01104 2.04715 A13 1.75660 0.00031 0.00000 -0.02777 -0.02947 1.72713 A14 2.08921 -0.00074 0.00000 -0.01588 -0.01630 2.07291 A15 2.09145 -0.00013 0.00000 0.00892 0.00917 2.10061 A16 0.66260 0.00019 0.00000 0.02657 0.02830 0.69090 A17 1.91071 -0.00002 0.00000 -0.00015 -0.00076 1.90995 A18 2.02369 0.00113 0.00000 0.00779 0.00768 2.03137 A19 1.85957 -0.00293 0.00000 -0.01847 -0.02081 1.83876 A20 1.88966 0.00102 0.00000 0.02825 0.02808 1.91775 A21 1.52871 0.00021 0.00000 -0.04337 -0.04111 1.48761 A22 2.05024 0.00142 0.00000 0.01380 0.01439 2.06464 A23 2.08042 -0.00012 0.00000 0.00955 0.00871 2.08913 A24 1.96465 -0.00025 0.00000 -0.00431 -0.00440 1.96025 A25 1.44558 -0.00049 0.00000 0.05446 0.05640 1.50198 A26 1.79718 0.00135 0.00000 -0.01053 -0.01545 1.78173 A27 1.62711 -0.00170 0.00000 -0.03606 -0.03395 1.59316 A28 2.24335 0.00143 0.00000 -0.00043 -0.00095 2.24240 A29 2.14149 -0.00075 0.00000 -0.00297 -0.00253 2.13895 A30 1.88754 -0.00056 0.00000 0.00072 0.00075 1.88829 A31 1.84595 0.00035 0.00000 0.01330 0.00757 1.85353 A32 1.39832 -0.00007 0.00000 -0.05042 -0.04792 1.35039 A33 1.60071 -0.00134 0.00000 0.05508 0.05700 1.65771 A34 2.25477 0.00071 0.00000 0.00062 -0.00006 2.25471 A35 1.87955 0.00045 0.00000 0.00083 0.00076 1.88031 A36 2.14221 -0.00107 0.00000 -0.00251 -0.00169 2.14052 A37 1.98978 -0.00041 0.00000 -0.01574 -0.01500 1.97478 A38 1.95770 0.00034 0.00000 -0.00176 -0.00086 1.95684 A39 1.94600 0.00110 0.00000 -0.00568 -0.00911 1.93689 A40 1.90075 0.00016 0.00000 -0.00429 -0.00502 1.89573 A41 1.85555 -0.00087 0.00000 0.00688 0.00794 1.86348 A42 1.80206 -0.00037 0.00000 0.02488 0.02595 1.82801 A43 1.97479 0.00132 0.00000 0.00978 0.00653 1.98132 A44 1.97198 -0.00006 0.00000 -0.01648 -0.01540 1.95657 A45 1.95527 -0.00001 0.00000 0.00199 0.00211 1.95738 A46 1.91996 -0.00230 0.00000 -0.00022 0.00044 1.92040 A47 1.73898 0.00131 0.00000 0.02728 0.02865 1.76763 A48 1.88798 -0.00021 0.00000 -0.01845 -0.01903 1.86895 A49 1.87932 -0.00037 0.00000 -0.00088 -0.00106 1.87826 A50 2.25972 0.00266 0.00000 0.00689 0.00702 2.26674 A51 2.14332 -0.00225 0.00000 -0.00606 -0.00603 2.13729 A52 1.87873 0.00347 0.00000 0.00057 0.00034 1.87907 A53 2.24630 0.00376 0.00000 0.00711 0.00720 2.25350 A54 2.15791 -0.00721 0.00000 -0.00799 -0.00798 2.14993 A55 1.89934 -0.00298 0.00000 -0.00052 -0.00063 1.89871 D1 -1.06979 0.00050 0.00000 0.04213 0.04335 -1.02644 D2 -1.74961 -0.00067 0.00000 -0.07474 -0.07433 -1.82394 D3 0.95008 0.00116 0.00000 0.01597 0.01586 0.96595 D4 1.00322 -0.00006 0.00000 0.04021 0.04068 1.04390 D5 0.32341 -0.00124 0.00000 -0.07666 -0.07699 0.24641 D6 3.02309 0.00060 0.00000 0.01405 0.01320 3.03629 D7 -2.77330 0.00042 0.00000 0.06627 0.06745 -2.70585 D8 2.83007 -0.00076 0.00000 -0.05060 -0.05023 2.77984 D9 -0.75343 0.00108 0.00000 0.04010 0.03997 -0.71346 D10 -0.23769 -0.00010 0.00000 -0.10753 -0.10705 -0.34475 D11 1.98266 0.00041 0.00000 -0.08484 -0.08535 1.89731 D12 -2.32847 0.00032 0.00000 -0.10152 -0.10221 -2.43068 D13 -2.47665 0.00023 0.00000 -0.11031 -0.10944 -2.58609 D14 -0.25630 0.00074 0.00000 -0.08763 -0.08773 -0.34403 D15 1.71576 0.00064 0.00000 -0.10430 -0.10460 1.61116 D16 1.82750 -0.00046 0.00000 -0.10911 -0.10835 1.71914 D17 -2.23534 0.00004 0.00000 -0.08642 -0.08665 -2.32198 D18 -0.26328 -0.00005 0.00000 -0.10310 -0.10351 -0.36679 D19 -1.12314 0.00041 0.00000 0.14555 0.14440 -0.97874 D20 1.11048 0.00181 0.00000 0.15546 0.15427 1.26475 D21 3.02089 0.00097 0.00000 0.14519 0.14475 -3.11754 D22 0.80547 -0.00061 0.00000 0.17723 0.17636 0.98183 D23 3.03909 0.00079 0.00000 0.18714 0.18623 -3.05786 D24 -1.33368 -0.00005 0.00000 0.17688 0.17671 -1.15697 D25 2.93565 0.00062 0.00000 0.15314 0.15363 3.08928 D26 -1.11391 0.00202 0.00000 0.16305 0.16350 -0.95042 D27 0.79650 0.00118 0.00000 0.15279 0.15398 0.95048 D28 -0.72629 -0.00276 0.00000 0.09838 0.09813 -0.62816 D29 -2.92257 -0.00067 0.00000 0.10429 0.10493 -2.81764 D30 1.22282 -0.00033 0.00000 0.13948 0.13948 1.36231 D31 1.39023 -0.00236 0.00000 0.07254 0.07058 1.46081 D32 -0.80606 -0.00026 0.00000 0.07845 0.07738 -0.72868 D33 -2.94385 0.00007 0.00000 0.11364 0.11193 -2.83192 D34 1.98233 -0.00145 0.00000 0.18737 0.18714 2.16947 D35 -0.21396 0.00065 0.00000 0.19328 0.19395 -0.02002 D36 -2.35175 0.00098 0.00000 0.22847 0.22850 -2.12325 D37 1.33609 -0.00024 0.00000 0.06360 0.06071 1.39680 D38 -0.78512 -0.00021 0.00000 0.03201 0.03083 -0.75429 D39 3.02290 -0.00178 0.00000 0.00391 0.00213 3.02503 D40 1.95188 0.00058 0.00000 0.08433 0.08256 2.03444 D41 -0.16934 0.00061 0.00000 0.05275 0.05268 -0.11665 D42 -2.64450 -0.00096 0.00000 0.02464 0.02398 -2.62052 D43 -0.75697 -0.00038 0.00000 0.08029 0.07934 -0.67764 D44 -2.87819 -0.00035 0.00000 0.04870 0.04946 -2.82873 D45 0.92983 -0.00192 0.00000 0.02060 0.02076 0.95059 D46 -1.22854 -0.00151 0.00000 0.13603 0.13674 -1.09179 D47 1.00754 -0.00078 0.00000 0.12548 0.12648 1.13403 D48 -3.12965 -0.00161 0.00000 0.11646 0.11620 -3.01345 D49 2.86675 0.00037 0.00000 0.14211 0.14252 3.00927 D50 -1.18035 0.00109 0.00000 0.13156 0.13225 -1.04810 D51 0.96564 0.00026 0.00000 0.12254 0.12197 1.08761 D52 0.98995 -0.00149 0.00000 0.13017 0.13021 1.12016 D53 -3.05715 -0.00077 0.00000 0.11962 0.11995 -2.93720 D54 -0.91116 -0.00160 0.00000 0.11059 0.10967 -0.80149 D55 -3.10788 0.00075 0.00000 0.03690 0.03543 -3.07245 D56 -0.93733 0.00091 0.00000 0.01708 0.01627 -0.92106 D57 1.07406 0.00136 0.00000 0.04344 0.04234 1.11639 D58 1.16149 0.00045 0.00000 0.06804 0.06916 1.23066 D59 -2.95114 0.00061 0.00000 0.04822 0.05001 -2.90113 D60 -0.93975 0.00106 0.00000 0.07457 0.07607 -0.86368 D61 0.45080 0.00026 0.00000 0.03872 0.03805 0.48885 D62 2.62135 0.00043 0.00000 0.01889 0.01889 2.64025 D63 -1.65045 0.00087 0.00000 0.04525 0.04496 -1.60549 D64 0.02885 -0.00056 0.00000 -0.13823 -0.13807 -0.10922 D65 -1.54202 -0.00095 0.00000 -0.08266 -0.08107 -1.62308 D66 1.72263 -0.00176 0.00000 -0.07271 -0.07212 1.65050 D67 1.61926 0.00024 0.00000 -0.07586 -0.07722 1.54204 D68 0.04839 -0.00016 0.00000 -0.02030 -0.02021 0.02818 D69 -2.97015 -0.00097 0.00000 -0.01035 -0.01127 -2.98143 D70 -1.67865 0.00096 0.00000 -0.09536 -0.09594 -1.77459 D71 3.03367 0.00057 0.00000 -0.03980 -0.03894 2.99473 D72 0.01512 -0.00024 0.00000 -0.02985 -0.02999 -0.01487 D73 -1.83104 -0.00092 0.00000 0.04210 0.04568 -1.78536 D74 1.26691 0.00000 0.00000 0.04072 0.04381 1.31072 D75 2.99404 0.00074 0.00000 0.00040 0.00036 2.99440 D76 -0.19119 0.00166 0.00000 -0.00098 -0.00151 -0.19271 D77 -0.00233 -0.00017 0.00000 0.01826 0.01758 0.01525 D78 3.09562 0.00076 0.00000 0.01688 0.01571 3.11133 D79 1.84712 0.00046 0.00000 0.06491 0.06099 1.90811 D80 -1.27082 -0.00027 0.00000 0.08004 0.07670 -1.19412 D81 -0.02298 0.00049 0.00000 0.03183 0.03260 0.00962 D82 -3.14092 -0.00024 0.00000 0.04696 0.04830 -3.09262 D83 -3.05123 -0.00040 0.00000 0.04075 0.04070 -3.01053 D84 0.11401 -0.00113 0.00000 0.05588 0.05640 0.17041 D85 -0.31690 0.00030 0.00000 -0.13875 -0.13872 -0.45562 D86 1.90695 -0.00061 0.00000 -0.15336 -0.15390 1.75305 D87 -2.39558 -0.00102 0.00000 -0.16122 -0.16147 -2.55705 D88 -2.49528 0.00071 0.00000 -0.12026 -0.11976 -2.61503 D89 -0.27143 -0.00020 0.00000 -0.13487 -0.13493 -0.40636 D90 1.70923 -0.00061 0.00000 -0.14273 -0.14251 1.56672 D91 1.78834 0.00103 0.00000 -0.12887 -0.12888 1.65946 D92 -2.27100 0.00012 0.00000 -0.14348 -0.14406 -2.41505 D93 -0.29034 -0.00029 0.00000 -0.15134 -0.15163 -0.44197 D94 -0.01243 0.00054 0.00000 0.00234 0.00345 -0.00898 D95 -3.11394 -0.00046 0.00000 0.00323 0.00476 -3.10918 D96 0.02144 -0.00065 0.00000 -0.02009 -0.02131 0.00013 D97 3.14086 0.00020 0.00000 -0.03403 -0.03562 3.10524 Item Value Threshold Converged? Maximum Force 0.058593 0.000450 NO RMS Force 0.005042 0.000300 NO Maximum Displacement 0.426305 0.001800 NO RMS Displacement 0.113547 0.001200 NO Predicted change in Energy=-3.610337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266091 -1.456961 0.368854 2 6 0 0.084267 -1.375212 0.444617 3 6 0 -0.921842 1.310078 0.404404 4 6 0 -1.949272 0.486470 0.013978 5 1 0 -1.738532 -2.063660 -0.402681 6 1 0 -1.825092 -1.439938 1.298382 7 1 0 -2.317747 0.569016 -1.009365 8 1 0 -2.736994 0.240972 0.716336 9 6 0 1.211753 -0.230231 -2.161319 10 1 0 0.695375 -1.042523 -2.654280 11 6 0 0.849353 1.072213 -2.079017 12 1 0 -0.034510 1.561145 -2.464980 13 1 0 -0.439268 1.933838 -0.342438 14 1 0 0.690227 -1.720327 -0.389875 15 6 0 -0.131109 0.994033 1.600393 16 1 0 0.608901 1.761325 1.841253 17 1 0 -0.762024 0.828531 2.479906 18 6 0 0.715486 -0.453781 1.400312 19 1 0 1.759328 -0.245477 1.143732 20 1 0 0.707966 -0.849601 2.422695 21 6 0 2.599617 -0.357335 -1.655640 22 6 0 1.989600 1.822806 -1.496406 23 8 0 3.021694 0.909834 -1.259402 24 8 0 3.284219 -1.330766 -1.529906 25 8 0 2.066470 3.010717 -1.209044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354950 0.000000 3 C 2.788598 2.867866 0.000000 4 C 2.090359 2.790447 1.373453 0.000000 5 H 1.089289 2.124728 3.563773 2.592524 0.000000 6 H 1.084801 2.092548 3.029463 2.318655 1.813873 7 H 2.666468 3.415225 2.120487 1.090788 2.763067 8 H 2.273164 3.262728 2.129570 1.083551 2.749627 9 C 3.747847 3.061554 3.675285 3.903544 3.893386 10 H 3.627458 3.176051 4.183978 4.056054 3.469341 11 C 4.106568 3.597775 3.059590 3.543448 4.397835 12 H 4.319303 4.135464 3.013928 3.311567 4.505106 13 H 3.561894 3.441418 1.086153 2.121796 4.203772 14 H 2.114760 1.087506 3.523208 3.464102 2.452939 15 C 2.968543 2.644906 1.468173 2.465776 3.993194 16 H 4.005112 3.473284 2.147402 3.392409 5.017589 17 H 3.151840 3.116904 2.136618 2.758145 4.198528 18 C 2.448862 1.469975 2.604587 3.147528 3.444517 19 H 3.349820 2.137965 3.186696 3.945352 4.234644 20 H 2.912740 2.139640 3.375498 3.827260 3.929637 21 C 4.500162 3.431347 4.407349 4.918539 4.827110 22 C 4.983532 4.198236 3.514606 4.425128 5.495436 23 O 5.161205 4.093116 4.298828 5.148906 5.677622 24 O 4.932194 3.760374 5.329780 5.751117 5.199596 25 O 5.792744 5.089215 3.798078 4.898346 6.393557 6 7 8 9 10 6 H 0.000000 7 H 3.099081 0.000000 8 H 1.998950 1.805941 0.000000 9 C 4.759764 3.797785 4.908720 0.000000 10 H 4.704703 3.792322 4.978912 1.081422 0.000000 11 C 4.987022 3.380516 4.622429 1.354426 2.196985 12 H 5.135716 2.883801 4.378019 2.203273 2.710655 13 H 3.999395 2.415826 3.044067 3.273743 3.935828 14 H 3.042311 3.830505 4.100760 2.372844 2.363678 15 C 2.980773 3.431161 2.852945 4.177629 4.788829 16 H 4.057970 4.255925 3.843427 4.511132 5.298949 17 H 2.769849 3.829181 2.712178 5.153421 5.655503 18 C 2.727166 4.006640 3.587496 3.602981 4.097162 19 H 3.781365 4.682069 4.542710 3.350140 4.023950 20 H 2.833542 4.790246 3.996094 4.653022 5.080655 21 C 5.429211 5.045421 5.870576 1.482577 2.256746 22 C 5.745277 4.512475 5.453358 2.293930 3.350492 23 O 5.962803 5.356147 6.124819 2.321441 3.342027 24 O 5.840907 5.938195 6.615963 2.430015 2.837149 25 O 6.421820 5.022264 5.869570 3.484411 4.516344 11 12 13 14 15 11 C 0.000000 12 H 1.081312 0.000000 13 H 2.327799 2.192695 0.000000 14 H 3.267538 3.949603 3.825039 0.000000 15 C 3.808606 4.105875 2.180089 3.464608 0.000000 16 H 3.987633 4.358635 2.428359 4.135994 1.092870 17 H 4.841456 5.051525 3.048196 4.103821 1.094983 18 C 3.801620 4.422997 3.173541 2.193068 1.689060 19 H 3.598677 4.416395 3.433939 2.381200 2.306226 20 H 4.896813 5.500213 4.087743 2.944322 2.186142 21 C 2.299192 3.357711 4.026015 2.665648 4.459239 22 C 1.484247 2.259119 2.691350 3.932756 3.843752 23 O 2.327488 3.349329 3.723931 3.620713 4.257427 24 O 3.464737 4.500163 5.092354 2.860109 5.183428 25 O 2.448679 2.844776 2.861712 4.994784 4.097476 16 17 18 19 20 16 H 0.000000 17 H 1.776913 0.000000 18 C 2.261081 2.234476 0.000000 19 H 2.416045 3.048946 1.094911 0.000000 20 H 2.676719 2.231652 1.096357 1.762406 0.000000 21 C 4.547519 5.459822 3.591392 2.924907 4.522553 22 C 3.612489 4.936706 3.898357 3.361718 4.913623 23 O 4.020033 5.320297 3.775198 2.950147 4.691139 24 O 5.299346 6.092064 3.994204 3.263662 4.742537 25 O 3.604136 5.135238 4.542758 4.028981 5.471482 21 22 23 24 25 21 C 0.000000 22 C 2.269469 0.000000 23 O 1.393151 1.398180 0.000000 24 O 1.196685 3.409131 2.272087 0.000000 25 O 3.439109 1.224590 2.308398 4.520436 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546262 -1.248561 -0.572664 2 6 0 -1.472094 -1.463039 0.224864 3 6 0 -1.732405 1.375207 -0.093336 4 6 0 -2.520362 0.786017 -1.051643 5 1 0 -2.631250 -1.759394 -1.530984 6 1 0 -3.504871 -1.081622 -0.093087 7 1 0 -2.245622 0.916997 -2.099107 8 1 0 -3.593706 0.740418 -0.910447 9 6 0 1.095870 -0.671459 -1.242132 10 1 0 0.782082 -1.364854 -2.010387 11 6 0 1.016310 0.680627 -1.243646 12 1 0 0.605111 1.339978 -1.995581 13 1 0 -0.807578 1.855336 -0.399765 14 1 0 -0.592672 -1.957402 -0.181204 15 6 0 -1.804276 0.928961 1.303529 16 1 0 -1.179947 1.521889 1.976593 17 1 0 -2.830622 0.932211 1.685093 18 6 0 -1.295409 -0.674679 1.452910 19 1 0 -0.264169 -0.708331 1.819301 20 1 0 -1.938288 -1.028634 2.267415 21 6 0 1.924331 -1.085060 -0.084281 22 6 0 1.776678 1.179560 -0.070661 23 8 0 2.305031 0.069737 0.595705 24 8 0 2.218442 -2.180860 0.296216 25 8 0 1.919934 2.329618 0.324894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1048496 0.6326137 0.5185534 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 794.1626337884 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999193 0.035268 0.002148 -0.019100 Ang= 4.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.824690778 A.U. after 14 cycles NFock= 14 Conv=0.41D-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 -0.004585888 -0.032871891 0.005994381 2 6 0.014047409 -0.000423254 -0.002714370 3 6 0.002970243 0.000776748 -0.000755888 4 6 -0.014308000 0.030760717 -0.004683199 5 1 0.000210957 0.000407799 -0.000557236 6 1 -0.000870257 0.002561265 0.000008357 7 1 -0.000960356 0.000662816 -0.000139634 8 1 0.001289578 -0.003883536 0.001451007 9 6 -0.002151794 0.014799849 -0.010139479 10 1 -0.000628768 -0.001192269 0.002997546 11 6 0.008989408 -0.011518950 -0.007017055 12 1 0.000008146 -0.000260037 0.001419677 13 1 0.001385192 -0.001231342 -0.000004461 14 1 -0.000944165 0.000538585 -0.000125278 15 6 0.001614666 -0.004191402 0.000242101 16 1 -0.000222523 -0.000280041 0.000866609 17 1 0.000001652 -0.000544097 -0.000273380 18 6 -0.002086283 0.006264657 0.008850417 19 1 -0.001060894 0.000457792 0.000132139 20 1 0.000837761 0.000114864 -0.000286446 21 6 -0.007919674 0.001573035 0.002818199 22 6 -0.002249795 0.031010818 0.011402634 23 8 0.000150887 0.008051265 0.001075916 24 8 0.005062211 -0.004197885 -0.000845663 25 8 0.001420289 -0.037385504 -0.009716891 ------------------------------------------------------------------- Cartesian Forces: Max 0.037385504 RMS 0.009003405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038456406 RMS 0.003941834 Search for a saddle point. Step number 49 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05078 -0.00141 0.00343 0.00614 0.00795 Eigenvalues --- 0.01037 0.01216 0.01504 0.01867 0.02240 Eigenvalues --- 0.02568 0.02762 0.03156 0.03274 0.03471 Eigenvalues --- 0.03747 0.03989 0.04120 0.04416 0.04575 Eigenvalues --- 0.04688 0.05289 0.05306 0.05388 0.05798 Eigenvalues --- 0.05839 0.06227 0.06355 0.06634 0.06880 Eigenvalues --- 0.07302 0.07447 0.08140 0.09341 0.09748 Eigenvalues --- 0.10310 0.10755 0.11113 0.13137 0.14602 Eigenvalues --- 0.16044 0.17837 0.18310 0.21348 0.22520 Eigenvalues --- 0.24189 0.25218 0.25732 0.26660 0.28031 Eigenvalues --- 0.28147 0.28340 0.28675 0.28932 0.28973 Eigenvalues --- 0.29003 0.29204 0.29336 0.29512 0.29573 Eigenvalues --- 0.30015 0.32146 0.33764 0.34877 0.41841 Eigenvalues --- 0.43606 0.56680 0.64077 4.63216 Eigenvectors required to have negative eigenvalues: R2 D45 D9 D62 D39 1 0.43526 -0.23426 0.20943 -0.20319 -0.18393 D41 R27 R21 A5 D59 1 0.16334 -0.16217 -0.15759 -0.14201 -0.13818 RFO step: Lambda0=9.171341597D-03 Lambda=-7.23250952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09182769 RMS(Int)= 0.00425207 Iteration 2 RMS(Cart)= 0.00524744 RMS(Int)= 0.00086961 Iteration 3 RMS(Cart)= 0.00001885 RMS(Int)= 0.00086942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56048 0.01222 0.00000 0.02877 0.02900 2.58949 R2 3.95021 0.02370 0.00000 -0.01662 -0.01628 3.93393 R3 2.05846 0.00008 0.00000 0.00101 0.00101 2.05947 R4 2.04998 0.00049 0.00000 -0.00230 -0.00230 2.04768 R5 5.78550 0.00470 0.00000 0.05148 0.05120 5.83670 R6 2.05509 -0.00060 0.00000 0.00262 0.00262 2.05770 R7 2.77785 0.00599 0.00000 0.01656 0.01621 2.79406 R8 2.59545 0.00216 0.00000 0.01654 0.01695 2.61240 R9 5.78179 0.00481 0.00000 -0.02525 -0.02500 5.75679 R10 2.05253 -0.00009 0.00000 -0.00150 -0.00150 2.05103 R11 2.77445 0.00374 0.00000 -0.00362 -0.00322 2.77122 R12 2.06129 0.00051 0.00000 0.00164 0.00164 2.06293 R13 2.04761 0.00088 0.00000 0.00130 0.00130 2.04892 R14 2.04359 -0.00017 0.00000 -0.00115 -0.00115 2.04244 R15 2.55949 -0.00896 0.00000 0.00941 0.00950 2.56900 R16 2.80166 0.00067 0.00000 0.00516 0.00511 2.80677 R17 2.04338 -0.00063 0.00000 -0.00170 -0.00170 2.04168 R18 2.80482 -0.00094 0.00000 -0.00354 -0.00328 2.80154 R19 2.06523 -0.00016 0.00000 0.00009 0.00009 2.06531 R20 2.06922 -0.00014 0.00000 -0.00024 -0.00024 2.06898 R21 3.19186 -0.00298 0.00000 0.00870 0.00798 3.19984 R22 2.06908 -0.00096 0.00000 -0.00123 -0.00123 2.06786 R23 2.07181 -0.00031 0.00000 -0.00160 -0.00160 2.07021 R24 2.63267 0.00136 0.00000 -0.01212 -0.01250 2.62018 R25 2.26141 0.00622 0.00000 -0.00545 -0.00545 2.25595 R26 2.64218 -0.00655 0.00000 0.00466 0.00448 2.64666 R27 2.31414 -0.03846 0.00000 0.02232 0.02232 2.33646 A1 1.85367 -0.00472 0.00000 0.00407 0.00275 1.85643 A2 2.10070 0.00132 0.00000 -0.01661 -0.01646 2.08424 A3 2.05409 0.00030 0.00000 0.00109 0.00093 2.05501 A4 1.82950 0.00171 0.00000 0.00238 0.00337 1.83287 A5 1.53325 0.00066 0.00000 0.02780 0.02777 1.56102 A6 1.97377 -0.00016 0.00000 -0.00188 -0.00220 1.97157 A7 1.91983 0.00116 0.00000 -0.00558 -0.00598 1.91386 A8 2.08663 -0.00003 0.00000 0.01338 0.01408 2.10071 A9 2.09685 -0.00073 0.00000 -0.00347 -0.00470 2.09215 A10 0.73822 0.00064 0.00000 0.05889 0.05977 0.79799 A11 1.73232 -0.00067 0.00000 -0.04244 -0.04351 1.68881 A12 2.04715 0.00095 0.00000 -0.00891 -0.00853 2.03861 A13 1.72713 0.00146 0.00000 -0.00151 -0.00223 1.72490 A14 2.07291 -0.00011 0.00000 0.01401 0.01189 2.08480 A15 2.10061 0.00123 0.00000 -0.04492 -0.04546 2.05515 A16 0.69090 0.00026 0.00000 -0.03586 -0.03493 0.65597 A17 1.90995 -0.00160 0.00000 -0.00491 -0.00617 1.90378 A18 2.03137 -0.00063 0.00000 -0.00065 -0.00180 2.02957 A19 1.83876 -0.00212 0.00000 0.01912 0.01775 1.85651 A20 1.91775 0.00125 0.00000 0.02283 0.02251 1.94025 A21 1.48761 -0.00095 0.00000 -0.01429 -0.01329 1.47432 A22 2.06464 0.00014 0.00000 0.00742 0.00702 2.07165 A23 2.08913 0.00107 0.00000 -0.01478 -0.01477 2.07435 A24 1.96025 0.00001 0.00000 -0.01400 -0.01411 1.94614 A25 1.50198 -0.00071 0.00000 0.03190 0.03347 1.53545 A26 1.78173 0.00175 0.00000 -0.03530 -0.03797 1.74376 A27 1.59316 -0.00240 0.00000 -0.01007 -0.00973 1.58343 A28 2.24240 0.00167 0.00000 0.00975 0.00954 2.25194 A29 2.13895 -0.00090 0.00000 -0.00171 -0.00195 2.13701 A30 1.88829 -0.00056 0.00000 -0.00652 -0.00605 1.88224 A31 1.85353 0.00128 0.00000 0.03526 0.03225 1.88577 A32 1.35039 -0.00054 0.00000 -0.11037 -0.10915 1.24125 A33 1.65771 -0.00178 0.00000 0.05103 0.05181 1.70952 A34 2.25471 0.00108 0.00000 0.00412 0.00344 2.25815 A35 1.88031 0.00039 0.00000 -0.00016 -0.00095 1.87936 A36 2.14052 -0.00136 0.00000 0.00136 0.00195 2.14247 A37 1.97478 -0.00022 0.00000 0.03228 0.03293 2.00771 A38 1.95684 -0.00062 0.00000 -0.00751 -0.00643 1.95041 A39 1.93689 0.00253 0.00000 -0.00309 -0.00720 1.92969 A40 1.89573 0.00025 0.00000 0.00583 0.00500 1.90073 A41 1.86348 -0.00245 0.00000 -0.01230 -0.01072 1.85277 A42 1.82801 0.00045 0.00000 -0.01926 -0.01829 1.80972 A43 1.98132 0.00142 0.00000 -0.00746 -0.01083 1.97049 A44 1.95657 0.00001 0.00000 -0.00632 -0.00500 1.95158 A45 1.95738 -0.00026 0.00000 0.03101 0.03131 1.98869 A46 1.92040 -0.00252 0.00000 -0.00245 -0.00237 1.91803 A47 1.76763 0.00138 0.00000 -0.01499 -0.01276 1.75486 A48 1.86895 -0.00003 0.00000 0.00024 -0.00042 1.86853 A49 1.87826 0.00067 0.00000 0.00613 0.00608 1.88434 A50 2.26674 0.00088 0.00000 -0.00913 -0.00913 2.25761 A51 2.13729 -0.00151 0.00000 0.00240 0.00233 2.13962 A52 1.87907 0.00294 0.00000 0.00160 0.00207 1.88114 A53 2.25350 0.00246 0.00000 -0.00086 -0.00108 2.25242 A54 2.14993 -0.00536 0.00000 -0.00061 -0.00087 2.14906 A55 1.89871 -0.00344 0.00000 -0.00108 -0.00127 1.89744 D1 -1.02644 0.00067 0.00000 0.03759 0.03777 -0.98867 D2 -1.82394 -0.00058 0.00000 -0.02712 -0.02802 -1.85196 D3 0.96595 0.00022 0.00000 -0.02565 -0.02696 0.93898 D4 1.04390 -0.00009 0.00000 0.03330 0.03384 1.07775 D5 0.24641 -0.00133 0.00000 -0.03141 -0.03195 0.21447 D6 3.03629 -0.00054 0.00000 -0.02994 -0.03088 3.00541 D7 -2.70585 0.00243 0.00000 0.00205 0.00294 -2.70291 D8 2.77984 0.00119 0.00000 -0.06266 -0.06285 2.71699 D9 -0.71346 0.00198 0.00000 -0.06119 -0.06179 -0.77525 D10 -0.34475 0.00073 0.00000 -0.05866 -0.05874 -0.40349 D11 1.89731 0.00026 0.00000 -0.02190 -0.02185 1.87546 D12 -2.43068 0.00000 0.00000 -0.04062 -0.04068 -2.47136 D13 -2.58609 0.00084 0.00000 -0.04265 -0.04273 -2.62882 D14 -0.34403 0.00037 0.00000 -0.00589 -0.00584 -0.34987 D15 1.61116 0.00011 0.00000 -0.02461 -0.02466 1.58650 D16 1.71914 0.00071 0.00000 -0.04844 -0.04853 1.67062 D17 -2.32198 0.00024 0.00000 -0.01168 -0.01164 -2.33362 D18 -0.36679 -0.00002 0.00000 -0.03039 -0.03046 -0.39725 D19 -0.97874 0.00058 0.00000 0.07016 0.06951 -0.90923 D20 1.26475 0.00228 0.00000 0.08424 0.08281 1.34756 D21 -3.11754 0.00131 0.00000 0.07176 0.07138 -3.04616 D22 0.98183 -0.00070 0.00000 0.09244 0.09276 1.07459 D23 -3.05786 0.00100 0.00000 0.10651 0.10605 -2.95181 D24 -1.15697 0.00003 0.00000 0.09403 0.09463 -1.06234 D25 3.08928 0.00127 0.00000 0.10138 0.10136 -3.09255 D26 -0.95042 0.00297 0.00000 0.11546 0.11466 -0.83576 D27 0.95048 0.00200 0.00000 0.10298 0.10324 1.05371 D28 -0.62816 -0.00311 0.00000 0.12968 0.12850 -0.49966 D29 -2.81764 -0.00084 0.00000 0.14423 0.14430 -2.67335 D30 1.36231 -0.00063 0.00000 0.12637 0.12579 1.48809 D31 1.46081 -0.00253 0.00000 0.08850 0.08689 1.54769 D32 -0.72868 -0.00027 0.00000 0.10305 0.10269 -0.62599 D33 -2.83192 -0.00005 0.00000 0.08518 0.08418 -2.74774 D34 2.16947 -0.00251 0.00000 0.13548 0.13396 2.30343 D35 -0.02002 -0.00025 0.00000 0.15003 0.14976 0.12974 D36 -2.12325 -0.00003 0.00000 0.13217 0.13125 -1.99200 D37 1.39680 -0.00075 0.00000 0.00938 0.00857 1.40537 D38 -0.75429 -0.00075 0.00000 -0.04166 -0.04204 -0.79633 D39 3.02503 -0.00279 0.00000 -0.00097 -0.00164 3.02339 D40 2.03444 0.00066 0.00000 -0.04269 -0.04325 1.99119 D41 -0.11665 0.00066 0.00000 -0.09373 -0.09386 -0.21051 D42 -2.62052 -0.00138 0.00000 -0.05305 -0.05345 -2.67397 D43 -0.67764 -0.00046 0.00000 0.03930 0.03927 -0.63836 D44 -2.82873 -0.00046 0.00000 -0.01175 -0.01134 -2.84007 D45 0.95059 -0.00250 0.00000 0.02894 0.02907 0.97966 D46 -1.09179 -0.00301 0.00000 0.13626 0.13714 -0.95465 D47 1.13403 -0.00206 0.00000 0.11703 0.11794 1.25197 D48 -3.01345 -0.00307 0.00000 0.11199 0.11115 -2.90229 D49 3.00927 -0.00065 0.00000 0.08688 0.08742 3.09668 D50 -1.04810 0.00029 0.00000 0.06764 0.06821 -0.97989 D51 1.08761 -0.00071 0.00000 0.06261 0.06142 1.14904 D52 1.12016 -0.00150 0.00000 0.08125 0.08115 1.20131 D53 -2.93720 -0.00056 0.00000 0.06201 0.06194 -2.87527 D54 -0.80149 -0.00157 0.00000 0.05698 0.05516 -0.74634 D55 -3.07245 0.00179 0.00000 0.07166 0.07095 -3.00150 D56 -0.92106 0.00148 0.00000 0.09832 0.09844 -0.82262 D57 1.11639 0.00329 0.00000 0.06745 0.06721 1.18360 D58 1.23066 0.00033 0.00000 0.10622 0.10607 1.33672 D59 -2.90113 0.00002 0.00000 0.13288 0.13355 -2.76759 D60 -0.86368 0.00183 0.00000 0.10201 0.10232 -0.76136 D61 0.48885 0.00058 0.00000 0.14796 0.14718 0.63603 D62 2.64025 0.00027 0.00000 0.17462 0.17466 2.81490 D63 -1.60549 0.00208 0.00000 0.14375 0.14343 -1.46206 D64 -0.10922 -0.00074 0.00000 -0.10054 -0.10103 -0.21025 D65 -1.62308 -0.00132 0.00000 0.01519 0.01580 -1.60728 D66 1.65050 -0.00208 0.00000 -0.03057 -0.03056 1.61995 D67 1.54204 0.00022 0.00000 -0.08488 -0.08591 1.45613 D68 0.02818 -0.00036 0.00000 0.03085 0.03092 0.05909 D69 -2.98143 -0.00112 0.00000 -0.01491 -0.01543 -2.99686 D70 -1.77459 0.00138 0.00000 -0.07568 -0.07623 -1.85082 D71 2.99473 0.00080 0.00000 0.04005 0.04060 3.03533 D72 -0.01487 0.00004 0.00000 -0.00571 -0.00575 -0.02062 D73 -1.78536 -0.00124 0.00000 0.03956 0.04167 -1.74369 D74 1.31072 -0.00012 0.00000 0.02453 0.02633 1.33705 D75 2.99440 0.00112 0.00000 0.00810 0.00815 3.00254 D76 -0.19271 0.00224 0.00000 -0.00692 -0.00719 -0.19990 D77 0.01525 -0.00027 0.00000 -0.00187 -0.00220 0.01306 D78 3.11133 0.00085 0.00000 -0.01690 -0.01753 3.09380 D79 1.90811 0.00104 0.00000 0.06790 0.06621 1.97433 D80 -1.19412 -0.00011 0.00000 0.06413 0.06264 -1.13149 D81 0.00962 0.00024 0.00000 0.01150 0.01188 0.02150 D82 -3.09262 -0.00090 0.00000 0.00773 0.00830 -3.08432 D83 -3.01053 -0.00067 0.00000 -0.03087 -0.03087 -3.04140 D84 0.17041 -0.00182 0.00000 -0.03464 -0.03445 0.13597 D85 -0.45562 0.00015 0.00000 -0.16396 -0.16438 -0.62000 D86 1.75305 -0.00078 0.00000 -0.18019 -0.18115 1.57190 D87 -2.55705 -0.00109 0.00000 -0.18805 -0.18855 -2.74560 D88 -2.61503 0.00048 0.00000 -0.19382 -0.19351 -2.80854 D89 -0.40636 -0.00045 0.00000 -0.21006 -0.21028 -0.61664 D90 1.56672 -0.00076 0.00000 -0.21791 -0.21767 1.34905 D91 1.65946 0.00105 0.00000 -0.18633 -0.18654 1.47292 D92 -2.41505 0.00012 0.00000 -0.20257 -0.20332 -2.61837 D93 -0.44197 -0.00019 0.00000 -0.21042 -0.21071 -0.65268 D94 -0.00898 0.00043 0.00000 0.00916 0.00972 0.00074 D95 -3.10918 -0.00066 0.00000 0.02321 0.02417 -3.08501 D96 0.00013 -0.00040 0.00000 -0.01266 -0.01326 -0.01313 D97 3.10524 0.00086 0.00000 -0.00917 -0.00995 3.09529 Item Value Threshold Converged? Maximum Force 0.038456 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.369080 0.001800 NO RMS Displacement 0.092018 0.001200 NO Predicted change in Energy=-3.097924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250237 -1.455073 0.415005 2 6 0 0.115341 -1.356818 0.472055 3 6 0 -0.973917 1.335898 0.381789 4 6 0 -1.957821 0.453132 -0.022873 5 1 0 -1.709539 -2.104391 -0.330072 6 1 0 -1.797155 -1.431731 1.350150 7 1 0 -2.324614 0.511622 -1.049398 8 1 0 -2.753522 0.203104 0.669891 9 6 0 1.187002 -0.215844 -2.190551 10 1 0 0.623633 -0.983472 -2.701940 11 6 0 0.884136 1.098506 -2.020629 12 1 0 -0.001868 1.641590 -2.316178 13 1 0 -0.449326 1.927653 -0.361602 14 1 0 0.729989 -1.755787 -0.333372 15 6 0 -0.225330 1.012205 1.600547 16 1 0 0.442952 1.800602 1.955929 17 1 0 -0.890164 0.715445 2.418251 18 6 0 0.745140 -0.353884 1.357263 19 1 0 1.730641 -0.050168 0.991266 20 1 0 0.876600 -0.693058 2.390615 21 6 0 2.586370 -0.422686 -1.737730 22 6 0 2.070748 1.761033 -1.428311 23 8 0 3.074968 0.794788 -1.288825 24 8 0 3.221228 -1.431902 -1.677761 25 8 0 2.206522 2.934405 -1.063007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370296 0.000000 3 C 2.804813 2.906089 0.000000 4 C 2.081744 2.796225 1.382424 0.000000 5 H 1.089822 2.128958 3.589356 2.587844 0.000000 6 H 1.083587 2.105778 3.045524 2.337459 1.811987 7 H 2.677060 3.429179 2.133567 1.091656 2.781954 8 H 2.252639 3.271524 2.129136 1.084239 2.722932 9 C 3.776870 3.088649 3.700596 3.877664 3.926569 10 H 3.667308 3.236046 4.176245 3.988125 3.510827 11 C 4.124152 3.582337 3.046363 3.533307 4.454625 12 H 4.313596 4.096149 2.883982 3.239975 4.570900 13 H 3.561939 3.435343 1.085357 2.136471 4.224513 14 H 2.138175 1.088890 3.601842 3.492858 2.464312 15 C 2.922910 2.646095 1.466469 2.439176 3.955166 16 H 3.980045 3.504071 2.168268 3.390434 5.010787 17 H 2.975532 3.015459 2.130529 2.677271 4.021956 18 C 2.466171 1.478553 2.600398 3.140390 3.454971 19 H 3.345366 2.141521 3.099561 3.858309 4.219077 20 H 3.001189 2.168171 3.402419 3.895204 4.010251 21 C 4.518810 3.444088 4.501180 4.935329 4.823325 22 C 4.976956 4.141981 3.567518 4.462649 5.517083 23 O 5.164524 4.060727 4.413300 5.200801 5.675910 24 O 4.937024 3.778079 5.431547 5.754525 5.155673 25 O 5.779379 5.014385 3.841595 4.957858 6.423566 6 7 8 9 10 6 H 0.000000 7 H 3.132518 0.000000 8 H 2.012480 1.798638 0.000000 9 C 4.787499 3.763361 4.887267 0.000000 10 H 4.741370 3.695722 4.917559 1.080813 0.000000 11 C 4.995355 3.403498 4.612288 1.359455 2.206055 12 H 5.109826 2.876927 4.307836 2.208903 2.725988 13 H 4.004022 2.448451 3.057346 3.258405 3.886267 14 H 3.053803 3.870974 4.120514 2.455484 2.493571 15 C 2.916531 3.417570 2.812920 4.227909 4.818180 16 H 3.979073 4.284026 3.797808 4.670435 5.429498 17 H 2.563949 3.758161 2.606024 5.140328 5.603057 18 C 2.761353 3.995561 3.608789 3.577888 4.109535 19 H 3.805635 4.574387 4.502794 3.232174 3.966900 20 H 2.962629 4.851053 4.116040 4.616402 5.107098 21 C 5.456049 5.046236 5.890900 1.485281 2.257547 22 C 5.733608 4.585173 5.486636 2.295661 3.353890 23 O 5.971529 5.412300 6.177213 2.323553 3.341878 24 O 5.861093 5.910033 6.624375 2.424835 2.827991 25 O 6.396554 5.138216 5.921570 3.497834 4.532262 11 12 13 14 15 11 C 0.000000 12 H 1.080413 0.000000 13 H 2.284289 2.025443 0.000000 14 H 3.319275 4.001163 3.867726 0.000000 15 C 3.788309 3.973261 2.176752 3.509196 0.000000 16 H 4.062093 4.298145 2.486614 4.239244 1.092917 17 H 4.795678 4.905266 3.064533 4.037735 1.094856 18 C 3.679526 4.246658 3.096232 2.196317 1.693280 19 H 3.332797 4.099124 3.239488 2.380148 2.307745 20 H 4.761180 5.326930 4.025034 2.927625 2.178619 21 C 2.300361 3.360776 4.078391 2.682449 4.594417 22 C 1.482509 2.257944 2.741606 3.919764 3.873848 23 O 2.329705 3.352528 3.816251 3.594058 4.391778 24 O 3.461578 4.499141 5.147023 2.849308 5.347871 25 O 2.456883 2.849350 2.925586 4.970958 4.086965 16 17 18 19 20 16 H 0.000000 17 H 1.780030 0.000000 18 C 2.256441 2.223371 0.000000 19 H 2.452359 3.080758 1.094262 0.000000 20 H 2.568140 2.259668 1.095508 1.760929 0.000000 21 C 4.814599 5.536588 3.601922 2.884174 4.476566 22 C 3.755577 4.965510 3.740258 3.041459 4.693905 23 O 4.297394 5.428718 3.708008 2.778485 4.537046 24 O 5.601035 6.188049 4.062573 3.354808 4.753404 25 O 3.675549 5.160660 4.336611 3.654337 5.182151 21 22 23 24 25 21 C 0.000000 22 C 2.265003 0.000000 23 O 1.386538 1.400551 0.000000 24 O 1.193799 3.403037 2.265129 0.000000 25 O 3.445229 1.236400 2.320162 4.524620 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507320 -1.381201 -0.404015 2 6 0 -1.396383 -1.467664 0.393516 3 6 0 -1.826382 1.334959 -0.243476 4 6 0 -2.555863 0.568180 -1.132859 5 1 0 -2.582704 -2.014903 -1.287446 6 1 0 -3.462873 -1.213258 0.078556 7 1 0 -2.291740 0.599883 -2.191607 8 1 0 -3.627601 0.482261 -0.992966 9 6 0 1.111898 -0.686504 -1.230698 10 1 0 0.805280 -1.405336 -1.977305 11 6 0 0.974548 0.665978 -1.237251 12 1 0 0.488761 1.302175 -1.962892 13 1 0 -0.897558 1.791903 -0.569800 14 1 0 -0.513951 -2.006257 0.051592 15 6 0 -1.921271 1.003148 1.181806 16 1 0 -1.440117 1.716443 1.855728 17 1 0 -2.960193 0.862389 1.497301 18 6 0 -1.201352 -0.497696 1.492262 19 1 0 -0.142162 -0.360494 1.730383 20 1 0 -1.707075 -0.773763 2.424017 21 6 0 1.988182 -1.049461 -0.087698 22 6 0 1.735007 1.201342 -0.082729 23 8 0 2.337156 0.119306 0.571610 24 8 0 2.322100 -2.129079 0.297115 25 8 0 1.831438 2.368831 0.312686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1148846 0.6270550 0.5146469 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.4779424256 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.029921 -0.002265 -0.016666 Ang= 3.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.821332081 A.U. after 14 cycles NFock= 14 Conv=0.52D-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 0.009573012 -0.031849294 0.003946156 2 6 0.005237222 0.003246403 0.000790906 3 6 0.001494950 -0.008808228 -0.000818780 4 6 -0.013999745 0.032751154 -0.004724843 5 1 -0.000004845 -0.000151371 0.000172037 6 1 -0.001467908 0.004539373 0.000273168 7 1 0.000993065 -0.000629181 -0.000711371 8 1 0.001224353 -0.002403930 0.001547079 9 6 -0.000772971 0.020960075 -0.006820584 10 1 -0.001169196 -0.001275398 0.002905170 11 6 0.008788346 -0.016648659 -0.007643730 12 1 0.001100084 -0.000285762 -0.001068464 13 1 -0.000933091 0.001235576 0.001713096 14 1 -0.002830723 0.001782888 -0.001558459 15 6 0.005498452 -0.008247307 0.002068857 16 1 -0.000210140 0.000192416 -0.000429321 17 1 -0.000336369 0.001420867 0.000479043 18 6 -0.007836082 0.008254001 0.006257038 19 1 0.000262312 -0.000574029 0.000661910 20 1 0.000310444 -0.001140425 -0.000124448 21 6 -0.013697412 0.001806426 0.002039292 22 6 0.002019604 0.045000259 0.017066515 23 8 -0.000079838 0.012724675 0.002439007 24 8 0.009046816 -0.009331371 -0.001462269 25 8 -0.002210341 -0.052569159 -0.016997007 ------------------------------------------------------------------- Cartesian Forces: Max 0.052569159 RMS 0.011364218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055155243 RMS 0.004978294 Search for a saddle point. Step number 50 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04141 0.00093 0.00384 0.00598 0.00829 Eigenvalues --- 0.01033 0.01261 0.01493 0.01840 0.02243 Eigenvalues --- 0.02556 0.02749 0.03117 0.03264 0.03438 Eigenvalues --- 0.03743 0.03960 0.04063 0.04407 0.04573 Eigenvalues --- 0.04681 0.05285 0.05303 0.05399 0.05775 Eigenvalues --- 0.05819 0.06225 0.06325 0.06616 0.06850 Eigenvalues --- 0.07319 0.07424 0.08123 0.09337 0.09752 Eigenvalues --- 0.10291 0.10709 0.11103 0.13075 0.14552 Eigenvalues --- 0.15958 0.17783 0.17848 0.21322 0.22463 Eigenvalues --- 0.24095 0.24965 0.25594 0.26488 0.28029 Eigenvalues --- 0.28144 0.28326 0.28662 0.28874 0.28936 Eigenvalues --- 0.28995 0.29202 0.29328 0.29480 0.29550 Eigenvalues --- 0.29946 0.32118 0.33728 0.34771 0.41841 Eigenvalues --- 0.43585 0.56947 0.64090 4.62856 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D9 D22 1 0.44538 -0.23468 -0.19883 0.19522 0.18115 D24 D19 R21 D21 D23 1 0.17443 0.17095 -0.16990 0.16423 0.15871 RFO step: Lambda0=1.281266963D-02 Lambda=-1.11178171D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07512986 RMS(Int)= 0.00248265 Iteration 2 RMS(Cart)= 0.00313431 RMS(Int)= 0.00063343 Iteration 3 RMS(Cart)= 0.00000497 RMS(Int)= 0.00063341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58949 -0.00017 0.00000 -0.01462 -0.01431 2.57517 R2 3.93393 0.02100 0.00000 -0.13563 -0.13507 3.79886 R3 2.05947 -0.00003 0.00000 0.00240 0.00240 2.06187 R4 2.04768 0.00108 0.00000 0.00687 0.00687 2.05455 R5 5.83670 0.00399 0.00000 0.02431 0.02453 5.86123 R6 2.05770 -0.00110 0.00000 -0.00274 -0.00274 2.05497 R7 2.79406 0.00192 0.00000 -0.03682 -0.03691 2.75715 R8 2.61240 -0.00360 0.00000 0.01131 0.01153 2.62393 R9 5.75679 0.00649 0.00000 0.14020 0.13996 5.89675 R10 2.05103 -0.00095 0.00000 -0.00004 -0.00004 2.05099 R11 2.77122 0.00473 0.00000 -0.00880 -0.00911 2.76211 R12 2.06293 0.00030 0.00000 0.00076 0.00076 2.06369 R13 2.04892 0.00065 0.00000 0.00392 0.00392 2.05283 R14 2.04244 0.00014 0.00000 0.00064 0.00064 2.04308 R15 2.56900 -0.01385 0.00000 0.00513 0.00511 2.57411 R16 2.80677 0.00002 0.00000 -0.00179 -0.00199 2.80479 R17 2.04168 -0.00075 0.00000 0.00012 0.00012 2.04180 R18 2.80154 -0.00161 0.00000 -0.00963 -0.00936 2.79218 R19 2.06531 -0.00013 0.00000 -0.00176 -0.00176 2.06356 R20 2.06898 0.00018 0.00000 -0.00173 -0.00173 2.06724 R21 3.19984 -0.00695 0.00000 0.07221 0.07161 3.27145 R22 2.06786 -0.00014 0.00000 -0.00005 -0.00005 2.06781 R23 2.07021 0.00027 0.00000 -0.00119 -0.00119 2.06902 R24 2.62018 0.00442 0.00000 0.01152 0.01128 2.63146 R25 2.25595 0.01262 0.00000 0.00979 0.00979 2.26574 R26 2.64666 -0.00899 0.00000 -0.00088 -0.00084 2.64582 R27 2.33646 -0.05516 0.00000 -0.02608 -0.02608 2.31038 A1 1.85643 -0.00324 0.00000 0.03667 0.03594 1.89236 A2 2.08424 0.00116 0.00000 -0.00757 -0.00801 2.07623 A3 2.05501 0.00049 0.00000 -0.01866 -0.02044 2.03457 A4 1.83287 0.00136 0.00000 -0.00052 -0.00010 1.83276 A5 1.56102 -0.00084 0.00000 0.03999 0.04065 1.60167 A6 1.97157 0.00001 0.00000 -0.02108 -0.02200 1.94957 A7 1.91386 0.00068 0.00000 -0.00073 -0.00120 1.91265 A8 2.10071 -0.00158 0.00000 -0.03166 -0.03092 2.06979 A9 2.09215 0.00026 0.00000 -0.00322 -0.00374 2.08841 A10 0.79799 -0.00029 0.00000 -0.05629 -0.05598 0.74200 A11 1.68881 0.00025 0.00000 0.02045 0.02071 1.70952 A12 2.03861 0.00154 0.00000 0.02121 0.02005 2.05866 A13 1.72490 0.00034 0.00000 -0.00707 -0.00821 1.71669 A14 2.08480 -0.00101 0.00000 -0.01655 -0.01728 2.06751 A15 2.05515 0.00229 0.00000 -0.00903 -0.00881 2.04634 A16 0.65597 0.00079 0.00000 -0.02735 -0.02665 0.62932 A17 1.90378 -0.00070 0.00000 0.00383 0.00378 1.90755 A18 2.02957 -0.00018 0.00000 0.00756 0.00715 2.03673 A19 1.85651 -0.00370 0.00000 0.02563 0.02535 1.88187 A20 1.94025 0.00117 0.00000 -0.01083 -0.01055 1.92971 A21 1.47432 0.00023 0.00000 0.06637 0.06760 1.54192 A22 2.07165 0.00075 0.00000 -0.00838 -0.00902 2.06264 A23 2.07435 0.00069 0.00000 -0.03054 -0.03247 2.04188 A24 1.94614 0.00025 0.00000 -0.01265 -0.01370 1.93245 A25 1.53545 -0.00075 0.00000 -0.00360 -0.00294 1.53251 A26 1.74376 0.00194 0.00000 0.03087 0.02924 1.77300 A27 1.58343 -0.00247 0.00000 -0.01165 -0.01129 1.57214 A28 2.25194 0.00106 0.00000 0.01762 0.01677 2.26871 A29 2.13701 -0.00131 0.00000 -0.00986 -0.00996 2.12704 A30 1.88224 0.00042 0.00000 -0.01063 -0.00982 1.87242 A31 1.88577 0.00031 0.00000 -0.02209 -0.02425 1.86152 A32 1.24125 0.00076 0.00000 0.04234 0.04313 1.28437 A33 1.70952 -0.00184 0.00000 -0.07095 -0.06981 1.63971 A34 2.25815 0.00076 0.00000 -0.00736 -0.00801 2.25013 A35 1.87936 0.00119 0.00000 0.01426 0.01337 1.89273 A36 2.14247 -0.00193 0.00000 -0.00339 -0.00280 2.13967 A37 2.00771 -0.00021 0.00000 0.00778 0.00817 2.01588 A38 1.95041 -0.00069 0.00000 0.00231 0.00273 1.95313 A39 1.92969 0.00065 0.00000 0.00824 0.00638 1.93607 A40 1.90073 -0.00008 0.00000 0.01658 0.01605 1.91677 A41 1.85277 -0.00112 0.00000 -0.01015 -0.00964 1.84313 A42 1.80972 0.00162 0.00000 -0.02911 -0.02839 1.78133 A43 1.97049 0.00198 0.00000 -0.00330 -0.00404 1.96645 A44 1.95158 -0.00069 0.00000 0.01435 0.01455 1.96613 A45 1.98869 -0.00090 0.00000 0.01149 0.01125 1.99993 A46 1.91803 -0.00171 0.00000 -0.00802 -0.00808 1.90995 A47 1.75486 0.00133 0.00000 -0.03248 -0.03182 1.72304 A48 1.86853 0.00004 0.00000 0.01402 0.01348 1.88201 A49 1.88434 -0.00069 0.00000 0.00148 0.00118 1.88552 A50 2.25761 0.00234 0.00000 0.00303 0.00319 2.26080 A51 2.13962 -0.00156 0.00000 -0.00423 -0.00412 2.13550 A52 1.88114 0.00319 0.00000 -0.00652 -0.00612 1.87502 A53 2.25242 0.00246 0.00000 0.00672 0.00650 2.25893 A54 2.14906 -0.00561 0.00000 0.00015 -0.00009 2.14897 A55 1.89744 -0.00411 0.00000 0.00161 0.00153 1.89897 D1 -0.98867 -0.00039 0.00000 -0.02513 -0.02496 -1.01364 D2 -1.85196 -0.00042 0.00000 0.03949 0.03889 -1.81307 D3 0.93898 0.00059 0.00000 -0.00106 -0.00119 0.93779 D4 1.07775 -0.00045 0.00000 -0.00132 -0.00122 1.07652 D5 0.21447 -0.00048 0.00000 0.06331 0.06263 0.27709 D6 3.00541 0.00053 0.00000 0.02275 0.02254 3.02795 D7 -2.70291 0.00229 0.00000 -0.08680 -0.08594 -2.78885 D8 2.71699 0.00226 0.00000 -0.02218 -0.02209 2.69491 D9 -0.77525 0.00327 0.00000 -0.06273 -0.06217 -0.83742 D10 -0.40349 0.00103 0.00000 0.04047 0.04115 -0.36234 D11 1.87546 0.00002 0.00000 0.04137 0.04114 1.91661 D12 -2.47136 0.00043 0.00000 0.05237 0.05159 -2.41977 D13 -2.62882 0.00070 0.00000 0.02907 0.02987 -2.59894 D14 -0.34987 -0.00031 0.00000 0.02997 0.02987 -0.32000 D15 1.58650 0.00009 0.00000 0.04097 0.04032 1.62682 D16 1.67062 0.00078 0.00000 0.03953 0.04078 1.71140 D17 -2.33362 -0.00023 0.00000 0.04043 0.04078 -2.29284 D18 -0.39725 0.00018 0.00000 0.05143 0.05123 -0.34602 D19 -0.90923 0.00181 0.00000 -0.12065 -0.12127 -1.03051 D20 1.34756 0.00293 0.00000 -0.10038 -0.10151 1.24605 D21 -3.04616 0.00303 0.00000 -0.11120 -0.11179 3.12524 D22 1.07459 -0.00100 0.00000 -0.16212 -0.16226 0.91233 D23 -2.95181 0.00012 0.00000 -0.14185 -0.14249 -3.09430 D24 -1.06234 0.00022 0.00000 -0.15267 -0.15278 -1.21511 D25 -3.09255 0.00112 0.00000 -0.12733 -0.12746 3.06318 D26 -0.83576 0.00224 0.00000 -0.10706 -0.10769 -0.94345 D27 1.05371 0.00234 0.00000 -0.11788 -0.11797 0.93574 D28 -0.49966 -0.00277 0.00000 -0.04248 -0.04269 -0.54235 D29 -2.67335 -0.00148 0.00000 -0.04053 -0.04020 -2.71355 D30 1.48809 -0.00033 0.00000 -0.07861 -0.07863 1.40947 D31 1.54769 -0.00165 0.00000 -0.03030 -0.03107 1.51663 D32 -0.62599 -0.00036 0.00000 -0.02835 -0.02859 -0.65458 D33 -2.74774 0.00079 0.00000 -0.06643 -0.06701 -2.81475 D34 2.30343 -0.00240 0.00000 -0.09181 -0.09246 2.21097 D35 0.12974 -0.00111 0.00000 -0.08986 -0.08997 0.03977 D36 -1.99200 0.00004 0.00000 -0.12795 -0.12840 -2.12040 D37 1.40537 -0.00068 0.00000 -0.02240 -0.02295 1.38241 D38 -0.79633 0.00045 0.00000 -0.02400 -0.02413 -0.82046 D39 3.02339 -0.00228 0.00000 0.06101 0.05990 3.08330 D40 1.99119 0.00118 0.00000 -0.05359 -0.05355 1.93764 D41 -0.21051 0.00231 0.00000 -0.05520 -0.05473 -0.26524 D42 -2.67397 -0.00042 0.00000 0.02981 0.02931 -2.64466 D43 -0.63836 -0.00107 0.00000 -0.01831 -0.01827 -0.65663 D44 -2.84007 0.00006 0.00000 -0.01991 -0.01944 -2.85951 D45 0.97966 -0.00267 0.00000 0.06510 0.06459 1.04425 D46 -0.95465 -0.00371 0.00000 -0.07084 -0.06956 -1.02421 D47 1.25197 -0.00284 0.00000 -0.06817 -0.06746 1.18451 D48 -2.90229 -0.00435 0.00000 -0.05141 -0.05210 -2.95439 D49 3.09668 -0.00070 0.00000 -0.07359 -0.07280 3.02389 D50 -0.97989 0.00017 0.00000 -0.07092 -0.07069 -1.05058 D51 1.14904 -0.00133 0.00000 -0.05415 -0.05533 1.09371 D52 1.20131 -0.00122 0.00000 -0.08317 -0.08224 1.11907 D53 -2.87527 -0.00035 0.00000 -0.08050 -0.08013 -2.95540 D54 -0.74634 -0.00185 0.00000 -0.06373 -0.06477 -0.81111 D55 -3.00150 0.00160 0.00000 -0.06247 -0.06330 -3.06480 D56 -0.82262 0.00074 0.00000 -0.03150 -0.03190 -0.85453 D57 1.18360 0.00273 0.00000 -0.06091 -0.06132 1.12228 D58 1.33672 0.00033 0.00000 -0.05097 -0.05048 1.28624 D59 -2.76759 -0.00053 0.00000 -0.02000 -0.01908 -2.78667 D60 -0.76136 0.00146 0.00000 -0.04941 -0.04850 -0.80987 D61 0.63603 -0.00031 0.00000 -0.02143 -0.02160 0.61442 D62 2.81490 -0.00118 0.00000 0.00955 0.00979 2.82470 D63 -1.46206 0.00081 0.00000 -0.01987 -0.01963 -1.48168 D64 -0.21025 -0.00042 0.00000 0.08581 0.08488 -0.12536 D65 -1.60728 -0.00180 0.00000 0.04899 0.04899 -1.55829 D66 1.61995 -0.00187 0.00000 0.00237 0.00196 1.62191 D67 1.45613 0.00047 0.00000 0.11121 0.11054 1.56667 D68 0.05909 -0.00091 0.00000 0.07438 0.07465 0.13374 D69 -2.99686 -0.00098 0.00000 0.02777 0.02762 -2.96924 D70 -1.85082 0.00149 0.00000 0.09002 0.08940 -1.76142 D71 3.03533 0.00011 0.00000 0.05320 0.05350 3.08883 D72 -0.02062 0.00004 0.00000 0.00658 0.00647 -0.01415 D73 -1.74369 -0.00153 0.00000 -0.03057 -0.02921 -1.77290 D74 1.33705 0.00011 0.00000 -0.02565 -0.02455 1.31250 D75 3.00254 0.00093 0.00000 -0.01900 -0.01880 2.98374 D76 -0.19990 0.00257 0.00000 -0.01407 -0.01414 -0.21404 D77 0.01306 -0.00027 0.00000 -0.00269 -0.00283 0.01023 D78 3.09380 0.00137 0.00000 0.00224 0.00183 3.09563 D79 1.97433 0.00022 0.00000 -0.05683 -0.05815 1.91617 D80 -1.13149 -0.00088 0.00000 -0.06789 -0.06907 -1.20056 D81 0.02150 0.00029 0.00000 -0.00846 -0.00809 0.01340 D82 -3.08432 -0.00081 0.00000 -0.01952 -0.01901 -3.10333 D83 -3.04140 0.00008 0.00000 -0.05097 -0.05113 -3.09254 D84 0.13597 -0.00102 0.00000 -0.06204 -0.06205 0.07392 D85 -0.62000 0.00045 0.00000 0.08776 0.08774 -0.53226 D86 1.57190 -0.00031 0.00000 0.09797 0.09760 1.66950 D87 -2.74560 -0.00025 0.00000 0.09560 0.09536 -2.65024 D88 -2.80854 0.00105 0.00000 0.07979 0.08014 -2.72840 D89 -0.61664 0.00028 0.00000 0.08999 0.09000 -0.52664 D90 1.34905 0.00035 0.00000 0.08762 0.08776 1.43680 D91 1.47292 0.00089 0.00000 0.07790 0.07793 1.55085 D92 -2.61837 0.00013 0.00000 0.08810 0.08779 -2.53058 D93 -0.65268 0.00020 0.00000 0.08573 0.08555 -0.56713 D94 0.00074 0.00043 0.00000 -0.00289 -0.00247 -0.00173 D95 -3.08501 -0.00123 0.00000 -0.00770 -0.00702 -3.09203 D96 -0.01313 -0.00038 0.00000 0.00692 0.00639 -0.00674 D97 3.09529 0.00082 0.00000 0.01736 0.01663 3.11192 Item Value Threshold Converged? Maximum Force 0.055155 0.000450 NO RMS Force 0.004978 0.000300 NO Maximum Displacement 0.309121 0.001800 NO RMS Displacement 0.075167 0.001200 NO Predicted change in Energy= 8.543669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278426 -1.407497 0.381259 2 6 0 0.082127 -1.373737 0.450324 3 6 0 -0.944578 1.343048 0.412002 4 6 0 -1.943258 0.456960 0.030573 5 1 0 -1.753464 -2.025205 -0.382455 6 1 0 -1.812350 -1.456164 1.327095 7 1 0 -2.344614 0.536996 -0.981897 8 1 0 -2.739620 0.273805 0.746351 9 6 0 1.229727 -0.236205 -2.197152 10 1 0 0.737741 -1.049965 -2.711576 11 6 0 0.882461 1.077624 -2.103657 12 1 0 -0.023112 1.565597 -2.434183 13 1 0 -0.428090 1.903910 -0.360415 14 1 0 0.655496 -1.740468 -0.397782 15 6 0 -0.172778 1.007388 1.607022 16 1 0 0.553522 1.758686 1.924001 17 1 0 -0.818756 0.737966 2.447750 18 6 0 0.735620 -0.446831 1.368219 19 1 0 1.753613 -0.193231 1.057206 20 1 0 0.777930 -0.788731 2.407483 21 6 0 2.606730 -0.367676 -1.659085 22 6 0 2.006459 1.815847 -1.491422 23 8 0 3.030266 0.892883 -1.245937 24 8 0 3.278965 -1.349846 -1.514181 25 8 0 2.090162 3.000013 -1.199033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362723 0.000000 3 C 2.770902 2.904567 0.000000 4 C 2.010269 2.762214 1.388526 0.000000 5 H 1.091093 2.118331 3.553954 2.523441 0.000000 6 H 1.087221 2.089154 3.070181 2.314768 1.802731 7 H 2.603076 3.404589 2.133723 1.092057 2.696973 8 H 2.257246 3.280896 2.115950 1.086313 2.744477 9 C 3.782983 3.101627 3.745574 3.938410 3.923401 10 H 3.709230 3.245346 4.279422 4.120432 3.547112 11 C 4.125538 3.629396 3.120426 3.595114 4.420201 12 H 4.282735 4.119603 2.999899 3.315276 4.483030 13 H 3.498367 3.414760 1.085336 2.131261 4.146691 14 H 2.111357 1.087441 3.567080 3.430116 2.425778 15 C 2.925170 2.659451 1.461648 2.433673 3.956413 16 H 3.969987 3.493710 2.168686 3.393151 4.995974 17 H 3.014082 3.043122 2.127493 2.680711 4.064339 18 C 2.439949 1.459020 2.634593 3.127702 3.428070 19 H 3.335357 2.134424 3.171227 3.891475 4.210504 20 H 2.952466 2.157973 3.390200 3.821820 3.964919 21 C 4.509842 3.440259 4.452838 4.923145 4.836164 22 C 4.968637 4.200818 3.543329 4.445595 5.488216 23 O 5.148237 4.087345 4.330219 5.153198 5.669649 24 O 4.936176 3.752282 5.366579 5.737806 5.202140 25 O 5.768090 5.087462 3.814527 4.924178 6.379113 6 7 8 9 10 6 H 0.000000 7 H 3.096359 0.000000 8 H 2.046921 1.792245 0.000000 9 C 4.812780 3.853647 4.967901 0.000000 10 H 4.793624 3.874422 5.079534 1.081152 0.000000 11 C 5.045012 3.458993 4.678476 1.362161 2.217464 12 H 5.145836 2.925154 4.377663 2.207324 2.738067 13 H 4.006740 2.434699 3.037326 3.271399 3.951265 14 H 3.024284 3.811652 4.110128 2.414597 2.416030 15 C 2.972481 3.411838 2.804920 4.240905 4.869500 16 H 4.035951 4.282051 3.799541 4.628255 5.423194 17 H 2.656558 3.759137 2.607666 5.169179 5.677854 18 C 2.740911 3.997349 3.603239 3.605603 4.124137 19 H 3.792616 4.635368 4.528123 3.296536 3.996212 20 H 2.884832 4.795386 4.032555 4.659621 5.125878 21 C 5.443377 5.078664 5.897549 1.484230 2.250861 22 C 5.764842 4.563651 5.469076 2.304839 3.363228 23 O 5.965689 5.393116 6.135475 2.328430 3.343416 24 O 5.831436 5.955513 6.630958 2.430230 2.825155 25 O 6.439600 5.077484 5.877374 3.494237 4.529807 11 12 13 14 15 11 C 0.000000 12 H 1.080475 0.000000 13 H 2.332205 2.139854 0.000000 14 H 3.301993 3.941763 3.802242 0.000000 15 C 3.858445 4.082319 2.177096 3.500855 0.000000 16 H 4.098058 4.400404 2.490625 4.200613 1.091987 17 H 4.870812 5.015106 3.065589 4.051310 1.093938 18 C 3.794660 4.368500 3.141398 2.190588 1.731174 19 H 3.516395 4.294185 3.341778 2.390982 2.335544 20 H 4.883092 5.443000 4.045499 2.964845 2.184176 21 C 2.293391 3.354756 4.007091 2.698658 4.503767 22 C 1.477558 2.251795 2.685881 3.958348 3.873375 23 O 2.320103 3.344785 3.710330 3.646016 4.290918 24 O 3.461693 4.499991 5.065605 2.877763 5.216606 25 O 2.443863 2.837089 2.871640 5.017213 4.118907 16 17 18 19 20 16 H 0.000000 17 H 1.788666 0.000000 18 C 2.281744 2.232760 0.000000 19 H 2.449803 3.068848 1.094236 0.000000 20 H 2.602584 2.209487 1.094877 1.769131 0.000000 21 C 4.644953 5.460998 3.559760 2.852451 4.478702 22 C 3.712063 4.965959 3.861643 3.255124 4.847120 23 O 4.114898 5.336881 3.727472 2.848501 4.609591 24 O 5.376998 6.070187 3.948705 3.205696 4.685027 25 O 3.695335 5.184370 4.506251 3.924371 5.392911 21 22 23 24 25 21 C 0.000000 22 C 2.270729 0.000000 23 O 1.392510 1.400108 0.000000 24 O 1.198980 3.411949 2.272364 0.000000 25 O 3.437996 1.222598 2.307811 4.520380 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540342 -1.232104 -0.556405 2 6 0 -1.460428 -1.476361 0.238038 3 6 0 -1.768031 1.391015 -0.108433 4 6 0 -2.541984 0.718028 -1.044427 5 1 0 -2.627652 -1.761249 -1.506598 6 1 0 -3.501587 -1.142379 -0.056399 7 1 0 -2.302401 0.849041 -2.101793 8 1 0 -3.617318 0.723321 -0.890460 9 6 0 1.134837 -0.676751 -1.260398 10 1 0 0.860871 -1.386901 -2.028200 11 6 0 1.046861 0.682549 -1.253647 12 1 0 0.579160 1.336131 -1.975805 13 1 0 -0.819474 1.811014 -0.427489 14 1 0 -0.598273 -1.977687 -0.195424 15 6 0 -1.852633 0.939237 1.279067 16 1 0 -1.291296 1.534392 2.002341 17 1 0 -2.889504 0.832929 1.611178 18 6 0 -1.253427 -0.676855 1.440818 19 1 0 -0.204673 -0.646869 1.751573 20 1 0 -1.850049 -0.989545 2.303965 21 6 0 1.941292 -1.072278 -0.078820 22 6 0 1.769490 1.191924 -0.069788 23 8 0 2.298489 0.086042 0.606591 24 8 0 2.226896 -2.166853 0.318532 25 8 0 1.900662 2.341736 0.324513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1077497 0.6291953 0.5163440 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.5587985439 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 -0.026409 0.003087 0.012379 Ang= -3.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.818740177 A.U. after 14 cycles NFock= 14 Conv=0.81D-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 -0.013207737 -0.030313020 0.004677032 2 6 0.017329628 0.001287451 -0.003888514 3 6 0.007825627 -0.008545210 0.000474138 4 6 -0.016533833 0.026531487 -0.001963495 5 1 0.000291993 0.000716265 -0.000191470 6 1 -0.001508895 0.004747617 -0.000163011 7 1 0.001631083 -0.001192952 -0.000836983 8 1 0.000834732 -0.003413613 0.001198062 9 6 0.001891943 0.023724372 -0.007206974 10 1 -0.002678517 -0.000287709 0.003387597 11 6 0.002228458 -0.020078840 -0.005650445 12 1 0.000889136 0.000512543 -0.001840132 13 1 0.000465898 0.002307837 0.001101426 14 1 0.000823782 0.002428086 -0.000972944 15 6 0.001908733 -0.006086966 -0.000966684 16 1 -0.000407975 0.000260638 0.000038237 17 1 -0.000099364 0.001989513 0.000557959 18 6 -0.001819041 0.010562892 0.007531888 19 1 0.000053098 -0.001087275 0.001240281 20 1 0.000204683 -0.000956381 -0.000428138 21 6 -0.005635475 -0.001999010 0.002667228 22 6 0.001203728 0.027673674 0.010310424 23 8 0.000044381 0.007473928 0.001032607 24 8 0.003504894 -0.001531354 -0.001330134 25 8 0.000759040 -0.034723974 -0.008777957 ------------------------------------------------------------------- Cartesian Forces: Max 0.034723974 RMS 0.009079369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035680051 RMS 0.003881247 Search for a saddle point. Step number 51 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01025 -0.00923 0.00138 0.00651 0.00837 Eigenvalues --- 0.01063 0.01342 0.01484 0.01881 0.02107 Eigenvalues --- 0.02520 0.02714 0.03029 0.03248 0.03376 Eigenvalues --- 0.03734 0.03946 0.04018 0.04405 0.04602 Eigenvalues --- 0.04681 0.05132 0.05310 0.05408 0.05767 Eigenvalues --- 0.05818 0.06224 0.06329 0.06633 0.06777 Eigenvalues --- 0.07336 0.07436 0.08110 0.09360 0.09755 Eigenvalues --- 0.10212 0.10677 0.11115 0.13258 0.14629 Eigenvalues --- 0.15664 0.17843 0.18148 0.21333 0.22222 Eigenvalues --- 0.24065 0.25119 0.25625 0.26436 0.28029 Eigenvalues --- 0.28150 0.28331 0.28669 0.28928 0.28988 Eigenvalues --- 0.29203 0.29213 0.29336 0.29531 0.29562 Eigenvalues --- 0.30408 0.32128 0.33794 0.35915 0.42273 Eigenvalues --- 0.43685 0.60599 0.64113 4.63753 Eigenvectors required to have negative eigenvalues: R2 D30 D87 D93 D86 1 0.26702 0.18293 -0.16740 -0.16320 -0.16116 D20 D33 D21 D92 D90 1 0.15980 0.15887 0.15775 -0.15695 -0.15552 RFO step: Lambda0=5.584773358D-03 Lambda=-1.44142063D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.932 Iteration 1 RMS(Cart)= 0.06910149 RMS(Int)= 0.00583200 Iteration 2 RMS(Cart)= 0.00540176 RMS(Int)= 0.00114166 Iteration 3 RMS(Cart)= 0.00004468 RMS(Int)= 0.00114072 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57517 0.01812 0.00000 -0.00795 -0.00825 2.56693 R2 3.79886 0.01569 0.00000 0.14552 0.14503 3.94388 R3 2.06187 -0.00040 0.00000 -0.00192 -0.00192 2.05995 R4 2.05455 0.00039 0.00000 -0.00680 -0.00680 2.04774 R5 5.86123 0.00321 0.00000 -0.04845 -0.04879 5.81243 R6 2.05497 0.00037 0.00000 -0.00228 -0.00228 2.05268 R7 2.75715 0.00622 0.00000 0.01601 0.01504 2.77218 R8 2.62393 0.00292 0.00000 -0.01856 -0.01807 2.60586 R9 5.89675 0.00504 0.00000 -0.08141 -0.08124 5.81551 R10 2.05099 0.00063 0.00000 0.00023 0.00023 2.05122 R11 2.76211 0.00137 0.00000 0.00163 0.00330 2.76541 R12 2.06369 0.00010 0.00000 -0.00187 -0.00187 2.06182 R13 2.05283 0.00075 0.00000 -0.00634 -0.00634 2.04649 R14 2.04308 -0.00018 0.00000 -0.00286 -0.00286 2.04022 R15 2.57411 -0.01655 0.00000 -0.01549 -0.01532 2.55879 R16 2.80479 0.00123 0.00000 0.00809 0.00818 2.81297 R17 2.04180 0.00004 0.00000 0.00464 0.00464 2.04644 R18 2.79218 0.00130 0.00000 0.00283 0.00308 2.79526 R19 2.06356 -0.00008 0.00000 -0.00083 -0.00083 2.06272 R20 2.06724 0.00000 0.00000 -0.00166 -0.00166 2.06558 R21 3.27145 -0.00489 0.00000 -0.00285 -0.00242 3.26903 R22 2.06781 -0.00056 0.00000 -0.00316 -0.00316 2.06464 R23 2.06902 -0.00010 0.00000 -0.00252 -0.00252 2.06649 R24 2.63146 0.00004 0.00000 -0.00492 -0.00540 2.62606 R25 2.26574 0.00306 0.00000 -0.00804 -0.00804 2.25770 R26 2.64582 -0.00706 0.00000 -0.00302 -0.00338 2.64244 R27 2.31038 -0.03568 0.00000 0.01375 0.01375 2.32413 A1 1.89236 -0.00616 0.00000 -0.02386 -0.02524 1.86713 A2 2.07623 0.00175 0.00000 0.04798 0.04666 2.12289 A3 2.03457 0.00145 0.00000 -0.01419 -0.01598 2.01860 A4 1.83276 0.00210 0.00000 -0.01933 -0.01659 1.81617 A5 1.60167 0.00006 0.00000 -0.06268 -0.06488 1.53678 A6 1.94957 -0.00030 0.00000 0.03414 0.03231 1.98188 A7 1.91265 0.00168 0.00000 0.04856 0.04993 1.96258 A8 2.06979 0.00015 0.00000 0.05107 0.05114 2.12093 A9 2.08841 0.00017 0.00000 -0.03271 -0.03580 2.05261 A10 0.74200 -0.00005 0.00000 0.00927 0.00876 0.75076 A11 1.70952 -0.00106 0.00000 0.03838 0.03786 1.74738 A12 2.05866 -0.00009 0.00000 0.01440 0.01327 2.07193 A13 1.71669 0.00160 0.00000 0.04161 0.04188 1.75857 A14 2.06751 -0.00001 0.00000 0.00122 0.00230 2.06982 A15 2.04634 0.00298 0.00000 0.05422 0.05306 2.09941 A16 0.62932 0.00053 0.00000 -0.03267 -0.03268 0.59663 A17 1.90755 -0.00142 0.00000 -0.01837 -0.02054 1.88701 A18 2.03673 -0.00138 0.00000 -0.03926 -0.03974 1.99699 A19 1.88187 -0.00174 0.00000 -0.03993 -0.04075 1.84111 A20 1.92971 0.00022 0.00000 -0.01610 -0.01603 1.91367 A21 1.54192 -0.00123 0.00000 -0.05554 -0.05327 1.48865 A22 2.06264 0.00000 0.00000 -0.00374 -0.00533 2.05731 A23 2.04188 0.00178 0.00000 0.06162 0.05816 2.10004 A24 1.93245 0.00039 0.00000 0.02866 0.02607 1.95851 A25 1.53251 -0.00092 0.00000 -0.06548 -0.06537 1.46714 A26 1.77300 0.00152 0.00000 0.00654 0.00504 1.77804 A27 1.57214 -0.00213 0.00000 0.01318 0.01342 1.58556 A28 2.26871 -0.00011 0.00000 -0.02073 -0.02157 2.24714 A29 2.12704 -0.00122 0.00000 0.02349 0.02271 2.14976 A30 1.87242 0.00157 0.00000 0.00816 0.00785 1.88027 A31 1.86152 0.00160 0.00000 0.00318 0.00269 1.86421 A32 1.28437 0.00031 0.00000 0.07327 0.07384 1.35821 A33 1.63971 -0.00170 0.00000 0.00797 0.00834 1.64805 A34 2.25013 0.00160 0.00000 -0.01821 -0.01997 2.23016 A35 1.89273 -0.00055 0.00000 -0.00503 -0.00564 1.88709 A36 2.13967 -0.00106 0.00000 0.01976 0.01741 2.15708 A37 2.01588 -0.00015 0.00000 -0.02806 -0.02718 1.98870 A38 1.95313 -0.00099 0.00000 0.02490 0.02537 1.97850 A39 1.93607 0.00134 0.00000 0.00845 0.00496 1.94102 A40 1.91677 -0.00024 0.00000 -0.00976 -0.01005 1.90672 A41 1.84313 -0.00183 0.00000 -0.00470 -0.00363 1.83949 A42 1.78133 0.00214 0.00000 0.01263 0.01329 1.79463 A43 1.96645 0.00068 0.00000 0.02247 0.01672 1.98317 A44 1.96613 -0.00034 0.00000 0.00926 0.01095 1.97708 A45 1.99993 -0.00050 0.00000 -0.03850 -0.03737 1.96256 A46 1.90995 -0.00109 0.00000 -0.01503 -0.01376 1.89619 A47 1.72304 0.00169 0.00000 0.00963 0.01251 1.73555 A48 1.88201 -0.00029 0.00000 0.01157 0.01074 1.89275 A49 1.88552 0.00028 0.00000 -0.00682 -0.00670 1.87882 A50 2.26080 0.00128 0.00000 0.00782 0.00762 2.26843 A51 2.13550 -0.00149 0.00000 0.00024 0.00002 2.13551 A52 1.87502 0.00348 0.00000 0.00293 0.00326 1.87828 A53 2.25893 0.00162 0.00000 0.00175 0.00137 2.26030 A54 2.14897 -0.00508 0.00000 -0.00537 -0.00573 2.14324 A55 1.89897 -0.00477 0.00000 0.00126 0.00095 1.89992 D1 -1.01364 0.00049 0.00000 0.01269 0.01225 -1.00139 D2 -1.81307 -0.00014 0.00000 -0.01627 -0.01861 -1.83167 D3 0.93779 0.00048 0.00000 0.07941 0.07670 1.01449 D4 1.07652 -0.00056 0.00000 0.00062 0.00084 1.07737 D5 0.27709 -0.00120 0.00000 -0.02834 -0.03001 0.24708 D6 3.02795 -0.00057 0.00000 0.06734 0.06529 3.09324 D7 -2.78885 0.00335 0.00000 0.10823 0.10924 -2.67960 D8 2.69491 0.00272 0.00000 0.07927 0.07839 2.77329 D9 -0.83742 0.00334 0.00000 0.17495 0.17369 -0.66373 D10 -0.36234 0.00098 0.00000 0.01678 0.01545 -0.34689 D11 1.91661 -0.00020 0.00000 -0.03079 -0.03149 1.88511 D12 -2.41977 -0.00024 0.00000 -0.02365 -0.02483 -2.44459 D13 -2.59894 0.00124 0.00000 -0.01483 -0.01554 -2.61449 D14 -0.32000 0.00005 0.00000 -0.06240 -0.06249 -0.38248 D15 1.62682 0.00001 0.00000 -0.05527 -0.05582 1.57099 D16 1.71140 0.00122 0.00000 -0.02860 -0.02901 1.68239 D17 -2.29284 0.00004 0.00000 -0.07617 -0.07596 -2.36879 D18 -0.34602 0.00000 0.00000 -0.06903 -0.06929 -0.41532 D19 -1.03051 0.00182 0.00000 -0.00632 -0.00611 -1.03661 D20 1.24605 0.00167 0.00000 -0.04233 -0.04158 1.20447 D21 3.12524 0.00292 0.00000 -0.03071 -0.03019 3.09505 D22 0.91233 0.00031 0.00000 0.01876 0.01856 0.93089 D23 -3.09430 0.00016 0.00000 -0.01725 -0.01691 -3.11121 D24 -1.21511 0.00141 0.00000 -0.00562 -0.00552 -1.22063 D25 3.06318 0.00148 0.00000 -0.01014 -0.00984 3.05334 D26 -0.94345 0.00134 0.00000 -0.04615 -0.04531 -0.98876 D27 0.93574 0.00258 0.00000 -0.03452 -0.03392 0.90182 D28 -0.54235 -0.00298 0.00000 -0.17992 -0.17993 -0.72228 D29 -2.71355 -0.00179 0.00000 -0.18487 -0.18367 -2.89723 D30 1.40947 -0.00070 0.00000 -0.17724 -0.17718 1.23229 D31 1.51663 -0.00158 0.00000 -0.10720 -0.10832 1.40831 D32 -0.65458 -0.00039 0.00000 -0.11215 -0.11206 -0.76664 D33 -2.81475 0.00070 0.00000 -0.10452 -0.10557 -2.92031 D34 2.21097 -0.00231 0.00000 -0.07665 -0.07857 2.13240 D35 0.03977 -0.00112 0.00000 -0.08160 -0.08231 -0.04254 D36 -2.12040 -0.00003 0.00000 -0.07397 -0.07582 -2.19622 D37 1.38241 -0.00044 0.00000 -0.00811 -0.00595 1.37646 D38 -0.82046 0.00083 0.00000 0.05303 0.05424 -0.76622 D39 3.08330 -0.00218 0.00000 -0.07222 -0.07256 3.01074 D40 1.93764 0.00151 0.00000 -0.01784 -0.01673 1.92091 D41 -0.26524 0.00278 0.00000 0.04330 0.04347 -0.22177 D42 -2.64466 -0.00022 0.00000 -0.08195 -0.08334 -2.72800 D43 -0.65663 -0.00104 0.00000 -0.03618 -0.03556 -0.69219 D44 -2.85951 0.00023 0.00000 0.02496 0.02463 -2.83488 D45 1.04425 -0.00278 0.00000 -0.10029 -0.10217 0.94208 D46 -1.02421 -0.00450 0.00000 -0.07912 -0.07955 -1.10375 D47 1.18451 -0.00300 0.00000 -0.08748 -0.08704 1.09747 D48 -2.95439 -0.00363 0.00000 -0.07713 -0.07698 -3.03137 D49 3.02389 -0.00140 0.00000 -0.04268 -0.04288 2.98101 D50 -1.05058 0.00010 0.00000 -0.05104 -0.05038 -1.10096 D51 1.09371 -0.00053 0.00000 -0.04069 -0.04031 1.05339 D52 1.11907 -0.00088 0.00000 -0.00379 -0.00564 1.11343 D53 -2.95540 0.00062 0.00000 -0.01215 -0.01313 -2.96853 D54 -0.81111 -0.00001 0.00000 -0.00180 -0.00307 -0.81418 D55 -3.06480 0.00284 0.00000 -0.06795 -0.06837 -3.13317 D56 -0.85453 0.00149 0.00000 -0.08338 -0.08336 -0.93789 D57 1.12228 0.00434 0.00000 -0.04811 -0.04820 1.07407 D58 1.28624 0.00010 0.00000 -0.13871 -0.13888 1.14736 D59 -2.78667 -0.00125 0.00000 -0.15414 -0.15387 -2.94054 D60 -0.80987 0.00160 0.00000 -0.11887 -0.11871 -0.92858 D61 0.61442 -0.00006 0.00000 -0.09806 -0.09822 0.51620 D62 2.82470 -0.00142 0.00000 -0.11349 -0.11321 2.71148 D63 -1.48168 0.00143 0.00000 -0.07822 -0.07806 -1.55974 D64 -0.12536 0.00024 0.00000 0.04405 0.04397 -0.08139 D65 -1.55829 -0.00170 0.00000 -0.05016 -0.04920 -1.60749 D66 1.62191 -0.00123 0.00000 0.05236 0.05225 1.67416 D67 1.56667 0.00029 0.00000 -0.04447 -0.04409 1.52259 D68 0.13374 -0.00165 0.00000 -0.13868 -0.13725 -0.00351 D69 -2.96924 -0.00118 0.00000 -0.03617 -0.03580 -3.00504 D70 -1.76142 0.00168 0.00000 0.02597 0.02607 -1.73535 D71 3.08883 -0.00026 0.00000 -0.06824 -0.06710 3.02173 D72 -0.01415 0.00021 0.00000 0.03427 0.03435 0.02020 D73 -1.77290 -0.00129 0.00000 -0.04874 -0.04767 -1.82057 D74 1.31250 -0.00004 0.00000 -0.02354 -0.02302 1.28949 D75 2.98374 0.00109 0.00000 0.02079 0.02231 3.00605 D76 -0.21404 0.00234 0.00000 0.04599 0.04696 -0.16708 D77 0.01023 -0.00027 0.00000 -0.03712 -0.03740 -0.02718 D78 3.09563 0.00098 0.00000 -0.01192 -0.01275 3.08288 D79 1.91617 0.00097 0.00000 -0.01473 -0.01517 1.90100 D80 -1.20056 -0.00004 0.00000 0.01669 0.01586 -1.18469 D81 0.01340 0.00000 0.00000 -0.02020 -0.02009 -0.00669 D82 -3.10333 -0.00101 0.00000 0.01122 0.01094 -3.09239 D83 -3.09254 0.00036 0.00000 0.07543 0.07711 -3.01543 D84 0.07392 -0.00065 0.00000 0.10685 0.10814 0.18206 D85 -0.53226 0.00048 0.00000 0.17401 0.17449 -0.35777 D86 1.66950 -0.00031 0.00000 0.19119 0.19059 1.86009 D87 -2.65024 -0.00022 0.00000 0.20358 0.20359 -2.44665 D88 -2.72840 0.00107 0.00000 0.20666 0.20736 -2.52104 D89 -0.52664 0.00028 0.00000 0.22384 0.22346 -0.30318 D90 1.43680 0.00037 0.00000 0.23623 0.23647 1.67327 D91 1.55085 0.00113 0.00000 0.21397 0.21438 1.76523 D92 -2.53058 0.00035 0.00000 0.23116 0.23048 -2.30010 D93 -0.56713 0.00044 0.00000 0.24355 0.24348 -0.32365 D94 -0.00173 0.00029 0.00000 0.02444 0.02455 0.02282 D95 -3.09203 -0.00096 0.00000 0.00112 0.00186 -3.09016 D96 -0.00674 -0.00014 0.00000 -0.00378 -0.00406 -0.01080 D97 3.11192 0.00090 0.00000 -0.03265 -0.03243 3.07949 Item Value Threshold Converged? Maximum Force 0.035680 0.000450 NO RMS Force 0.003881 0.000300 NO Maximum Displacement 0.367148 0.001800 NO RMS Displacement 0.070788 0.001200 NO Predicted change in Energy=-7.942456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287458 -1.452154 0.373003 2 6 0 0.069450 -1.395952 0.400967 3 6 0 -0.923797 1.315759 0.397310 4 6 0 -1.971267 0.491848 0.043022 5 1 0 -1.819789 -2.049371 -0.367420 6 1 0 -1.778323 -1.421358 1.338578 7 1 0 -2.365206 0.574949 -0.971048 8 1 0 -2.742362 0.247438 0.763070 9 6 0 1.249422 -0.213827 -2.181828 10 1 0 0.744948 -1.041151 -2.657921 11 6 0 0.861445 1.080765 -2.098347 12 1 0 -0.036879 1.531442 -2.501641 13 1 0 -0.399082 1.854622 -0.385326 14 1 0 0.669760 -1.749508 -0.432416 15 6 0 -0.107000 1.007546 1.571774 16 1 0 0.687408 1.731741 1.761319 17 1 0 -0.693737 0.869417 2.483605 18 6 0 0.693012 -0.516078 1.395457 19 1 0 1.753528 -0.333895 1.206228 20 1 0 0.583643 -0.895163 2.415342 21 6 0 2.625964 -0.311456 -1.623794 22 6 0 1.976235 1.858463 -1.514887 23 8 0 3.022470 0.968113 -1.254183 24 8 0 3.319949 -1.269368 -1.455993 25 8 0 2.029440 3.052346 -1.224360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358359 0.000000 3 C 2.791806 2.887893 0.000000 4 C 2.087014 2.802934 1.378964 0.000000 5 H 1.090079 2.141635 3.565349 2.578605 0.000000 6 H 1.083620 2.072202 3.017947 2.318631 1.818393 7 H 2.660293 3.419711 2.121052 1.091069 2.747526 8 H 2.271016 3.276909 2.140623 1.082956 2.721118 9 C 3.807410 3.075806 3.703305 3.977533 4.010157 10 H 3.672342 3.152614 4.204066 4.125894 3.583403 11 C 4.140173 3.606654 3.077437 3.599520 4.470222 12 H 4.327745 4.123842 3.039254 3.361239 4.533861 13 H 3.506999 3.376983 1.085459 2.124241 4.154503 14 H 2.137246 1.086233 3.552989 3.496390 2.508386 15 C 2.980043 2.679314 1.463393 2.465465 4.004855 16 H 3.995586 3.466251 2.151638 3.399769 5.011426 17 H 3.193249 3.170447 2.145873 2.780482 4.232690 18 C 2.417418 1.466976 2.639317 3.153311 3.431166 19 H 3.345499 2.147680 3.247117 3.988608 4.264719 20 H 2.825315 2.138432 3.351568 3.752235 3.853888 21 C 4.539081 3.436794 4.396987 4.955613 4.935944 22 C 5.017569 4.230549 3.515852 4.458417 5.567553 23 O 5.203932 4.129002 4.292006 5.181407 5.773997 24 O 4.960527 3.745673 5.303488 5.774590 5.311337 25 O 5.817551 5.125486 3.790404 4.916102 6.448134 6 7 8 9 10 6 H 0.000000 7 H 3.108704 0.000000 8 H 2.011333 1.804626 0.000000 9 C 4.797773 3.892774 4.981920 0.000000 10 H 4.741672 3.889779 5.052225 1.079640 0.000000 11 C 5.004143 3.455131 4.676491 1.354055 2.197549 12 H 5.147712 2.945964 4.430197 2.191532 2.693309 13 H 3.950468 2.417907 3.064770 3.197416 3.854737 14 H 3.039278 3.860601 4.130321 2.398909 2.336727 15 C 2.957579 3.428203 2.859528 4.173866 4.776326 16 H 4.024993 4.257047 3.868201 4.432777 5.217464 17 H 2.781198 3.849044 2.746627 5.168709 5.670571 18 C 2.632539 4.017882 3.575564 3.632893 4.087575 19 H 3.697845 4.746629 4.554927 3.427457 4.055748 20 H 2.648619 4.724889 3.885595 4.694833 5.077926 21 C 5.422662 5.111122 5.901559 1.488557 2.267177 22 C 5.744231 4.559745 5.481755 2.295094 3.351172 23 O 5.956475 5.409418 6.149957 2.324050 3.345853 24 O 5.815935 5.996470 6.631481 2.434766 2.850849 25 O 6.409503 5.051195 5.881112 3.491856 4.523465 11 12 13 14 15 11 C 0.000000 12 H 1.082932 0.000000 13 H 2.263233 2.171273 0.000000 14 H 3.289759 3.942799 3.759574 0.000000 15 C 3.796451 4.107566 2.152462 3.495923 0.000000 16 H 3.918046 4.328689 2.409076 4.114837 1.091545 17 H 4.843299 5.071728 3.047658 4.149828 1.093058 18 C 3.845119 4.462337 3.159759 2.205224 1.729894 19 H 3.703686 4.520324 3.457800 2.421501 2.322638 20 H 4.935064 5.518169 4.046086 2.974399 2.192920 21 C 2.297174 3.355238 3.921301 2.704460 4.406871 22 C 1.479188 2.265669 2.630219 3.986988 3.819869 23 O 2.322786 3.351583 3.639757 3.687277 4.216773 24 O 3.461212 4.495132 4.973613 2.881274 5.108393 25 O 2.452590 2.866054 2.834826 5.053088 4.069883 16 17 18 19 20 16 H 0.000000 17 H 1.781253 0.000000 18 C 2.277406 2.242039 0.000000 19 H 2.389893 3.011438 1.092562 0.000000 20 H 2.709085 2.179474 1.093542 1.773587 0.000000 21 C 4.403595 5.411618 3.590828 2.961532 4.563596 22 C 3.522877 4.908655 3.969282 3.501499 4.996846 23 O 3.889589 5.271717 3.827505 3.059259 4.783837 24 O 5.127185 6.017018 3.949558 3.227414 4.755484 25 O 3.529777 5.092139 4.624189 4.177381 5.560629 21 22 23 24 25 21 C 0.000000 22 C 2.267721 0.000000 23 O 1.389650 1.398320 0.000000 24 O 1.194724 3.404756 2.266173 0.000000 25 O 3.439557 1.229875 2.308901 4.516224 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597938 -1.181491 -0.597656 2 6 0 -1.497598 -1.468399 0.145361 3 6 0 -1.702728 1.405567 -0.050014 4 6 0 -2.545667 0.865978 -0.998612 5 1 0 -2.763928 -1.638254 -1.573405 6 1 0 -3.510343 -1.011124 -0.038438 7 1 0 -2.301137 1.027834 -2.049535 8 1 0 -3.614495 0.836335 -0.826794 9 6 0 1.114748 -0.667068 -1.266766 10 1 0 0.778053 -1.348866 -2.033194 11 6 0 1.040974 0.684766 -1.242980 12 1 0 0.627813 1.340041 -1.999720 13 1 0 -0.735269 1.781084 -0.368182 14 1 0 -0.638897 -1.976316 -0.284236 15 6 0 -1.739782 0.922195 1.330746 16 1 0 -1.035859 1.426153 1.995569 17 1 0 -2.738554 0.952316 1.773828 18 6 0 -1.331765 -0.756661 1.417347 19 1 0 -0.327444 -0.850822 1.837067 20 1 0 -2.054062 -1.078036 2.172886 21 6 0 1.911411 -1.098476 -0.085657 22 6 0 1.804934 1.166700 -0.071613 23 8 0 2.317822 0.046242 0.589308 24 8 0 2.173068 -2.197210 0.303810 25 8 0 1.955933 2.313593 0.346035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1030972 0.6291426 0.5148841 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 792.7345470893 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.014247 -0.002263 0.011742 Ang= -2.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.823370440 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.002965187 -0.031342358 0.002977199 2 6 0.010936433 0.000764389 0.003391602 3 6 0.004688004 -0.006610063 0.000949296 4 6 -0.010943597 0.030875179 -0.004661329 5 1 0.001047289 0.000924329 -0.000486160 6 1 -0.003171816 0.002098805 0.000255674 7 1 -0.000484843 -0.000517683 -0.000101073 8 1 0.000594270 -0.001636818 0.002104028 9 6 0.000839523 0.016200349 -0.003840225 10 1 -0.000547629 -0.001728551 0.001772338 11 6 0.005178690 -0.013249877 -0.012205557 12 1 0.001427459 0.001132219 0.002219894 13 1 -0.002297482 0.001563930 -0.000634762 14 1 -0.001311251 0.001796667 -0.001052016 15 6 0.002599357 -0.007894206 0.000795829 16 1 -0.000894529 0.001199940 0.000834456 17 1 -0.001040722 0.001111334 -0.000268682 18 6 -0.002142805 0.009071385 0.004196434 19 1 0.000341180 -0.000807481 0.000371123 20 1 0.001774649 -0.001327804 -0.000087956 21 6 -0.010240407 0.002415368 -0.001936889 22 6 -0.000000060 0.038517320 0.016072922 23 8 -0.000817961 0.009345975 0.001709408 24 8 0.006407714 -0.007372506 0.000198344 25 8 0.001023724 -0.044529843 -0.012573897 ------------------------------------------------------------------- Cartesian Forces: Max 0.044529843 RMS 0.009896809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046149294 RMS 0.004315615 Search for a saddle point. Step number 52 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00949 -0.00251 0.00434 0.00595 0.00842 Eigenvalues --- 0.01116 0.01379 0.01525 0.01913 0.02102 Eigenvalues --- 0.02495 0.02741 0.03075 0.03300 0.03414 Eigenvalues --- 0.03733 0.03963 0.04079 0.04404 0.04595 Eigenvalues --- 0.04685 0.05167 0.05334 0.05363 0.05797 Eigenvalues --- 0.05828 0.06199 0.06334 0.06654 0.06786 Eigenvalues --- 0.07261 0.07449 0.08138 0.09351 0.09774 Eigenvalues --- 0.10227 0.10787 0.11102 0.13309 0.14705 Eigenvalues --- 0.15706 0.17842 0.18413 0.21349 0.22187 Eigenvalues --- 0.24146 0.25308 0.25804 0.26556 0.28031 Eigenvalues --- 0.28151 0.28343 0.28678 0.28932 0.28998 Eigenvalues --- 0.29206 0.29230 0.29340 0.29540 0.29584 Eigenvalues --- 0.30520 0.32133 0.33750 0.35800 0.42298 Eigenvalues --- 0.43671 0.60815 0.64138 4.64223 Eigenvectors required to have negative eigenvalues: R2 D45 D23 D22 D39 1 0.33542 -0.22579 0.22121 0.21856 -0.21820 D24 D20 D19 D42 D21 1 0.20742 0.19934 0.19669 -0.19263 0.18555 RFO step: Lambda0=6.297022704D-03 Lambda=-1.54807333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.08448786 RMS(Int)= 0.00281206 Iteration 2 RMS(Cart)= 0.00362761 RMS(Int)= 0.00083394 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00083391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56693 0.01079 0.00000 0.04813 0.04821 2.61514 R2 3.94388 0.02118 0.00000 0.03606 0.03637 3.98025 R3 2.05995 -0.00069 0.00000 -0.00210 -0.00210 2.05785 R4 2.04774 0.00172 0.00000 0.00242 0.00242 2.05016 R5 5.81243 0.00455 0.00000 0.12492 0.12484 5.93727 R6 2.05268 -0.00050 0.00000 0.00324 0.00324 2.05592 R7 2.77218 0.00416 0.00000 -0.00316 -0.00280 2.76938 R8 2.60586 -0.00119 0.00000 -0.00461 -0.00438 2.60148 R9 5.81551 0.00517 0.00000 0.17167 0.17165 5.98716 R10 2.05122 0.00012 0.00000 0.00798 0.00798 2.05920 R11 2.76541 0.00308 0.00000 -0.01917 -0.01956 2.74585 R12 2.06182 0.00023 0.00000 -0.00093 -0.00093 2.06089 R13 2.04649 0.00135 0.00000 0.00526 0.00526 2.05175 R14 2.04022 0.00080 0.00000 0.00566 0.00566 2.04588 R15 2.55879 -0.00987 0.00000 0.00775 0.00768 2.56648 R16 2.81297 -0.00133 0.00000 -0.01699 -0.01716 2.79581 R17 2.04644 -0.00154 0.00000 -0.00519 -0.00519 2.04126 R18 2.79526 0.00054 0.00000 0.01795 0.01818 2.81345 R19 2.06272 0.00029 0.00000 0.00187 0.00187 2.06459 R20 2.06558 0.00019 0.00000 0.00026 0.00026 2.06584 R21 3.26903 -0.00327 0.00000 0.05245 0.05217 3.32119 R22 2.06464 0.00013 0.00000 0.00061 0.00061 2.06525 R23 2.06649 0.00020 0.00000 -0.00043 -0.00043 2.06607 R24 2.62606 0.00300 0.00000 0.00346 0.00326 2.62932 R25 2.25770 0.00966 0.00000 0.01157 0.01157 2.26927 R26 2.64244 -0.00688 0.00000 -0.00545 -0.00540 2.63705 R27 2.32413 -0.04615 0.00000 -0.08028 -0.08028 2.24384 A1 1.86713 -0.00507 0.00000 -0.01598 -0.01751 1.84962 A2 2.12289 0.00110 0.00000 -0.02475 -0.02473 2.09816 A3 2.01860 0.00119 0.00000 0.03389 0.03430 2.05289 A4 1.81617 0.00224 0.00000 0.00208 0.00167 1.81784 A5 1.53678 0.00011 0.00000 0.01573 0.01680 1.55358 A6 1.98188 -0.00061 0.00000 -0.00532 -0.00546 1.97642 A7 1.96258 0.00038 0.00000 0.03223 0.03029 1.99286 A8 2.12093 -0.00124 0.00000 -0.01173 -0.01054 2.11039 A9 2.05261 0.00107 0.00000 0.02303 0.02319 2.07579 A10 0.75076 -0.00017 0.00000 -0.09324 -0.09230 0.65847 A11 1.74738 -0.00072 0.00000 -0.00611 -0.00666 1.74072 A12 2.07193 0.00018 0.00000 -0.02632 -0.02901 2.04292 A13 1.75857 0.00081 0.00000 0.01366 0.01251 1.77109 A14 2.06982 -0.00085 0.00000 -0.02465 -0.02449 2.04533 A15 2.09941 0.00232 0.00000 0.01506 0.01526 2.11467 A16 0.59663 0.00063 0.00000 -0.04213 -0.04095 0.55569 A17 1.88701 -0.00118 0.00000 0.00477 0.00429 1.89130 A18 1.99699 -0.00036 0.00000 0.00633 0.00590 2.00289 A19 1.84111 -0.00218 0.00000 -0.00034 -0.00044 1.84068 A20 1.91367 0.00130 0.00000 -0.02399 -0.02488 1.88880 A21 1.48865 -0.00053 0.00000 0.02344 0.02442 1.51307 A22 2.05731 0.00019 0.00000 0.00274 0.00280 2.06011 A23 2.10004 0.00062 0.00000 -0.00085 -0.00104 2.09900 A24 1.95851 0.00015 0.00000 -0.00046 -0.00035 1.95817 A25 1.46714 -0.00051 0.00000 -0.01480 -0.01263 1.45451 A26 1.77804 0.00170 0.00000 -0.00530 -0.00843 1.76961 A27 1.58556 -0.00196 0.00000 0.03139 0.03131 1.61687 A28 2.24714 0.00108 0.00000 -0.00527 -0.00587 2.24127 A29 2.14976 -0.00168 0.00000 -0.01000 -0.00999 2.13976 A30 1.88027 0.00066 0.00000 0.01422 0.01484 1.89512 A31 1.86421 0.00064 0.00000 -0.00180 -0.00614 1.85807 A32 1.35821 -0.00024 0.00000 0.01912 0.01958 1.37779 A33 1.64805 -0.00177 0.00000 -0.05558 -0.05357 1.59447 A34 2.23016 0.00208 0.00000 0.03359 0.03365 2.26381 A35 1.88709 -0.00008 0.00000 -0.01918 -0.01983 1.86726 A36 2.15708 -0.00185 0.00000 -0.00944 -0.00950 2.14758 A37 1.98870 -0.00101 0.00000 -0.00324 -0.00300 1.98570 A38 1.97850 -0.00122 0.00000 0.00059 0.00103 1.97953 A39 1.94102 0.00225 0.00000 0.00467 0.00320 1.94422 A40 1.90672 0.00011 0.00000 -0.00045 -0.00065 1.90607 A41 1.83949 -0.00132 0.00000 0.00632 0.00678 1.84627 A42 1.79463 0.00146 0.00000 -0.00786 -0.00729 1.78733 A43 1.98317 0.00017 0.00000 -0.01781 -0.01797 1.96521 A44 1.97708 0.00003 0.00000 0.01661 0.01682 1.99390 A45 1.96256 -0.00078 0.00000 -0.00597 -0.00633 1.95623 A46 1.89619 -0.00079 0.00000 0.01685 0.01648 1.91267 A47 1.73555 0.00214 0.00000 -0.01084 -0.01056 1.72499 A48 1.89275 -0.00059 0.00000 -0.00138 -0.00132 1.89143 A49 1.87882 0.00034 0.00000 -0.00014 -0.00044 1.87838 A50 2.26843 0.00025 0.00000 -0.00592 -0.00580 2.26263 A51 2.13551 -0.00057 0.00000 0.00569 0.00576 2.14127 A52 1.87828 0.00263 0.00000 0.00673 0.00698 1.88526 A53 2.26030 0.00132 0.00000 0.00368 0.00345 2.26375 A54 2.14324 -0.00387 0.00000 -0.00931 -0.00956 2.13367 A55 1.89992 -0.00353 0.00000 -0.00185 -0.00196 1.89796 D1 -1.00139 -0.00027 0.00000 -0.04406 -0.04350 -1.04489 D2 -1.83167 -0.00025 0.00000 0.05070 0.05156 -1.78012 D3 1.01449 -0.00017 0.00000 -0.01089 -0.01052 1.00397 D4 1.07737 -0.00090 0.00000 -0.07234 -0.07225 1.00512 D5 0.24708 -0.00088 0.00000 0.02242 0.02281 0.26989 D6 3.09324 -0.00080 0.00000 -0.03917 -0.03926 3.05398 D7 -2.67960 0.00180 0.00000 -0.06631 -0.06605 -2.74565 D8 2.77329 0.00182 0.00000 0.02845 0.02901 2.80231 D9 -0.66373 0.00189 0.00000 -0.03315 -0.03306 -0.69679 D10 -0.34689 0.00080 0.00000 0.06228 0.06205 -0.28484 D11 1.88511 0.00040 0.00000 0.05035 0.04995 1.93506 D12 -2.44459 0.00045 0.00000 0.05679 0.05634 -2.38825 D13 -2.61449 0.00108 0.00000 0.09993 0.10019 -2.51430 D14 -0.38248 0.00068 0.00000 0.08800 0.08808 -0.29440 D15 1.57099 0.00073 0.00000 0.09444 0.09448 1.66547 D16 1.68239 0.00151 0.00000 0.10121 0.10127 1.78366 D17 -2.36879 0.00112 0.00000 0.08928 0.08916 -2.27963 D18 -0.41532 0.00116 0.00000 0.09572 0.09556 -0.31976 D19 -1.03661 0.00138 0.00000 -0.10496 -0.10509 -1.14171 D20 1.20447 0.00245 0.00000 -0.11328 -0.11348 1.09099 D21 3.09505 0.00282 0.00000 -0.09205 -0.09198 3.00307 D22 0.93089 -0.00082 0.00000 -0.15393 -0.15489 0.77600 D23 -3.11121 0.00025 0.00000 -0.16225 -0.16328 3.00869 D24 -1.22063 0.00062 0.00000 -0.14101 -0.14177 -1.36241 D25 3.05334 0.00036 0.00000 -0.14531 -0.14523 2.90811 D26 -0.98876 0.00142 0.00000 -0.15363 -0.15362 -1.14238 D27 0.90182 0.00180 0.00000 -0.13239 -0.13211 0.76971 D28 -0.72228 -0.00193 0.00000 -0.04707 -0.04745 -0.76973 D29 -2.89723 -0.00102 0.00000 -0.06920 -0.06902 -2.96624 D30 1.23229 0.00036 0.00000 -0.07558 -0.07536 1.15693 D31 1.40831 -0.00140 0.00000 0.00117 -0.00102 1.40729 D32 -0.76664 -0.00049 0.00000 -0.02096 -0.02258 -0.78922 D33 -2.92031 0.00089 0.00000 -0.02735 -0.02892 -2.94924 D34 2.13240 -0.00211 0.00000 -0.10465 -0.10437 2.02804 D35 -0.04254 -0.00120 0.00000 -0.12678 -0.12593 -0.16848 D36 -2.19622 0.00018 0.00000 -0.13316 -0.13227 -2.32849 D37 1.37646 0.00029 0.00000 -0.02205 -0.02379 1.35268 D38 -0.76622 0.00021 0.00000 0.00793 0.00727 -0.75895 D39 3.01074 -0.00147 0.00000 0.00561 0.00497 3.01571 D40 1.92091 0.00214 0.00000 -0.05180 -0.05318 1.86773 D41 -0.22177 0.00206 0.00000 -0.02182 -0.02212 -0.24389 D42 -2.72800 0.00038 0.00000 -0.02414 -0.02442 -2.75242 D43 -0.69219 -0.00006 0.00000 -0.04666 -0.04773 -0.73992 D44 -2.83488 -0.00015 0.00000 -0.01668 -0.01667 -2.85155 D45 0.94208 -0.00182 0.00000 -0.01900 -0.01897 0.92311 D46 -1.10375 -0.00413 0.00000 -0.14605 -0.14644 -1.25019 D47 1.09747 -0.00203 0.00000 -0.10670 -0.10682 0.99064 D48 -3.03137 -0.00355 0.00000 -0.10579 -0.10661 -3.13797 D49 2.98101 -0.00056 0.00000 -0.10977 -0.10945 2.87156 D50 -1.10096 0.00153 0.00000 -0.07042 -0.06983 -1.17079 D51 1.05339 0.00002 0.00000 -0.06951 -0.06962 0.98377 D52 1.11343 -0.00156 0.00000 -0.11873 -0.11932 0.99411 D53 -2.96853 0.00054 0.00000 -0.07939 -0.07971 -3.04824 D54 -0.81418 -0.00098 0.00000 -0.07847 -0.07949 -0.89367 D55 -3.13317 0.00261 0.00000 0.00783 0.00725 -3.12592 D56 -0.93789 0.00085 0.00000 0.00495 0.00467 -0.93322 D57 1.07407 0.00340 0.00000 -0.00149 -0.00176 1.07231 D58 1.14736 0.00102 0.00000 -0.02344 -0.02286 1.12451 D59 -2.94054 -0.00074 0.00000 -0.02632 -0.02544 -2.96598 D60 -0.92858 0.00181 0.00000 -0.03276 -0.03187 -0.96045 D61 0.51620 0.00068 0.00000 0.02180 0.02136 0.53756 D62 2.71148 -0.00108 0.00000 0.01892 0.01878 2.73026 D63 -1.55974 0.00147 0.00000 0.01248 0.01235 -1.54740 D64 -0.08139 -0.00037 0.00000 0.12149 0.11925 0.03785 D65 -1.60749 -0.00110 0.00000 0.08915 0.08919 -1.51831 D66 1.67416 -0.00212 0.00000 0.05176 0.05081 1.72498 D67 1.52259 0.00061 0.00000 0.09665 0.09478 1.61737 D68 -0.00351 -0.00013 0.00000 0.06431 0.06472 0.06121 D69 -3.00504 -0.00114 0.00000 0.02692 0.02635 -2.97869 D70 -1.73535 0.00101 0.00000 0.08612 0.08484 -1.65051 D71 3.02173 0.00027 0.00000 0.05378 0.05478 3.07651 D72 0.02020 -0.00074 0.00000 0.01639 0.01641 0.03661 D73 -1.82057 -0.00070 0.00000 -0.01531 -0.01312 -1.83369 D74 1.28949 -0.00032 0.00000 -0.02899 -0.02712 1.26236 D75 3.00605 0.00109 0.00000 -0.01880 -0.01875 2.98729 D76 -0.16708 0.00147 0.00000 -0.03248 -0.03276 -0.19984 D77 -0.02718 0.00050 0.00000 -0.00925 -0.00971 -0.03689 D78 3.08288 0.00089 0.00000 -0.02293 -0.02372 3.05917 D79 1.90100 0.00074 0.00000 -0.04465 -0.04627 1.85473 D80 -1.18469 -0.00080 0.00000 -0.06671 -0.06828 -1.25297 D81 -0.00669 0.00073 0.00000 -0.01817 -0.01782 -0.02452 D82 -3.09239 -0.00080 0.00000 -0.04023 -0.03983 -3.13222 D83 -3.01543 -0.00062 0.00000 -0.05793 -0.05737 -3.07280 D84 0.18206 -0.00215 0.00000 -0.07999 -0.07938 0.10268 D85 -0.35777 -0.00043 0.00000 0.05920 0.05919 -0.29858 D86 1.86009 -0.00090 0.00000 0.08135 0.08108 1.94117 D87 -2.44665 -0.00087 0.00000 0.08056 0.08025 -2.36640 D88 -2.52104 0.00034 0.00000 0.05627 0.05649 -2.46454 D89 -0.30318 -0.00013 0.00000 0.07842 0.07839 -0.22479 D90 1.67327 -0.00010 0.00000 0.07763 0.07755 1.75082 D91 1.76523 0.00012 0.00000 0.05758 0.05767 1.82289 D92 -2.30010 -0.00034 0.00000 0.07973 0.07956 -2.22054 D93 -0.32365 -0.00032 0.00000 0.07894 0.07872 -0.24493 D94 0.02282 -0.00009 0.00000 -0.00262 -0.00215 0.02067 D95 -3.09016 -0.00046 0.00000 0.01003 0.01091 -3.07925 D96 -0.01080 -0.00038 0.00000 0.01241 0.01202 0.00123 D97 3.07949 0.00121 0.00000 0.03312 0.03250 3.11199 Item Value Threshold Converged? Maximum Force 0.046149 0.000450 NO RMS Force 0.004316 0.000300 NO Maximum Displacement 0.338656 0.001800 NO RMS Displacement 0.084865 0.001200 NO Predicted change in Energy=-7.347154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364727 -1.452521 0.360530 2 6 0 0.018234 -1.418171 0.397130 3 6 0 -0.891738 1.312852 0.441803 4 6 0 -1.988047 0.544957 0.119944 5 1 0 -1.878719 -1.989561 -0.435244 6 1 0 -1.892364 -1.483369 1.307976 7 1 0 -2.413210 0.651566 -0.878670 8 1 0 -2.745906 0.332488 0.867835 9 6 0 1.345155 -0.230836 -2.191468 10 1 0 0.919491 -1.109098 -2.660045 11 6 0 0.862332 1.038529 -2.182300 12 1 0 -0.058957 1.429372 -2.588835 13 1 0 -0.370287 1.804940 -0.378774 14 1 0 0.607567 -1.697967 -0.473517 15 6 0 -0.056997 0.989340 1.586301 16 1 0 0.770091 1.686588 1.739277 17 1 0 -0.618570 0.887317 2.518666 18 6 0 0.680395 -0.596671 1.414159 19 1 0 1.758023 -0.485980 1.269732 20 1 0 0.505204 -0.973939 2.425255 21 6 0 2.693024 -0.226978 -1.581481 22 6 0 1.926460 1.904464 -1.604073 23 8 0 3.005542 1.089853 -1.258656 24 8 0 3.423389 -1.146812 -1.331466 25 8 0 1.926389 3.074803 -1.403569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383871 0.000000 3 C 2.806709 2.878981 0.000000 4 C 2.106259 2.820614 1.376644 0.000000 5 H 1.088970 2.148898 3.556582 2.596915 0.000000 6 H 1.084900 2.117611 3.093600 2.352590 1.815277 7 H 2.657465 3.438516 2.120335 1.090577 2.730909 8 H 2.313282 3.305577 2.140223 1.085741 2.800347 9 C 3.917738 3.141866 3.784281 4.129736 4.070725 10 H 3.802560 3.202204 4.332188 4.349484 3.681703 11 C 4.198942 3.660784 3.168270 3.697108 4.442398 12 H 4.325401 4.126796 3.145134 3.441085 4.431545 13 H 3.485188 3.337876 1.089683 2.110314 4.083723 14 H 2.155416 1.087945 3.485794 3.481396 2.503619 15 C 3.029085 2.686242 1.453041 2.465082 4.034744 16 H 4.038861 3.464993 2.141213 3.396010 5.025814 17 H 3.269425 3.197141 2.137536 2.783261 4.311610 18 C 2.454615 1.465493 2.657698 3.177875 3.451014 19 H 3.392995 2.158074 3.307945 4.051899 4.288775 20 H 2.826442 2.132551 3.333908 3.719920 3.859667 21 C 4.662478 3.533885 4.394915 5.040155 5.032037 22 C 5.095186 4.322735 3.532400 4.488191 5.568571 23 O 5.308925 4.237431 4.257944 5.208972 5.832393 24 O 5.087471 3.828415 5.273969 5.852548 5.442958 25 O 5.868574 5.202921 3.801540 4.903471 6.408142 6 7 8 9 10 6 H 0.000000 7 H 3.100105 0.000000 8 H 2.054165 1.806316 0.000000 9 C 4.929146 4.077668 5.139402 0.000000 10 H 4.877684 4.168948 5.287650 1.082635 0.000000 11 C 5.111786 3.546599 4.777154 1.358120 2.200865 12 H 5.199094 3.012001 4.513470 2.210367 2.721444 13 H 3.996851 2.398687 3.060346 3.220712 3.919099 14 H 3.077243 3.848317 4.143399 2.376524 2.285819 15 C 3.091977 3.426647 2.859699 4.210273 4.836158 16 H 4.162128 4.249508 3.867199 4.411119 5.214615 17 H 2.951012 3.849441 2.749297 5.224160 5.759371 18 C 2.723343 4.047907 3.591844 3.684601 4.113258 19 H 3.784386 4.827921 4.595301 3.495063 4.066271 20 H 2.693727 4.698439 3.834322 4.750984 5.103937 21 C 5.563566 5.228710 5.991170 1.479476 2.255406 22 C 5.877147 4.574789 5.514747 2.289640 3.348226 23 O 6.099063 5.449712 6.178570 2.317594 3.339294 24 O 5.944507 6.124139 6.714570 2.428512 2.834793 25 O 6.535464 4.997971 5.874514 3.447589 4.483035 11 12 13 14 15 11 C 0.000000 12 H 1.080186 0.000000 13 H 2.315047 2.263261 0.000000 14 H 3.236241 3.833937 3.638067 0.000000 15 C 3.879425 4.198261 2.150552 3.450523 0.000000 16 H 3.975834 4.414299 2.408445 4.046985 1.092534 17 H 4.931026 5.166581 3.049399 4.140080 1.093196 18 C 3.954934 4.547027 3.175889 2.186659 1.757501 19 H 3.878520 4.675311 3.534910 2.414825 2.360314 20 H 5.040549 5.588853 4.043665 2.989577 2.207799 21 C 2.305196 3.366253 3.867696 2.782180 4.367710 22 C 1.488811 2.266573 2.605054 3.999393 3.866528 23 O 2.334331 3.357947 3.561146 3.760143 4.181272 24 O 3.472556 4.510481 4.900248 2.994780 5.018924 25 O 2.425912 2.837940 2.817353 5.038217 4.149976 16 17 18 19 20 16 H 0.000000 17 H 1.781758 0.000000 18 C 2.308033 2.260412 0.000000 19 H 2.432393 3.015622 1.092884 0.000000 20 H 2.760278 2.176205 1.093315 1.772820 0.000000 21 C 4.287988 5.386976 3.627838 3.011764 4.625844 22 C 3.544382 4.950630 4.113159 3.741837 5.151762 23 O 3.786943 5.238642 3.923597 3.229907 4.907354 24 O 4.949506 5.941265 3.919838 3.158539 4.760109 25 O 3.625141 5.161961 4.792892 4.455790 5.750824 21 22 23 24 25 21 C 0.000000 22 C 2.265210 0.000000 23 O 1.391377 1.395465 0.000000 24 O 1.200847 3.409603 2.276525 0.000000 25 O 3.394281 1.187391 2.263978 4.479759 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686423 -1.056261 -0.751968 2 6 0 -1.587803 -1.459142 -0.013171 3 6 0 -1.672878 1.416069 0.107057 4 6 0 -2.566186 1.043149 -0.871760 5 1 0 -2.798057 -1.376087 -1.786910 6 1 0 -3.632602 -0.953623 -0.231182 7 1 0 -2.338420 1.313337 -1.903496 8 1 0 -3.633206 1.052852 -0.671240 9 6 0 1.175743 -0.657016 -1.274412 10 1 0 0.873460 -1.339967 -2.058186 11 6 0 1.094445 0.698577 -1.258615 12 1 0 0.671779 1.373107 -1.988797 13 1 0 -0.687543 1.748468 -0.218572 14 1 0 -0.710024 -1.878615 -0.500173 15 6 0 -1.704372 0.806310 1.425590 16 1 0 -0.952676 1.202736 2.112198 17 1 0 -2.687044 0.852610 1.902340 18 6 0 -1.407773 -0.923823 1.339120 19 1 0 -0.437107 -1.151971 1.786502 20 1 0 -2.190589 -1.262775 2.022968 21 6 0 1.926993 -1.098231 -0.078669 22 6 0 1.846584 1.165487 -0.061602 23 8 0 2.325229 0.041536 0.612901 24 8 0 2.151790 -2.209141 0.318042 25 8 0 2.024487 2.268757 0.339699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1012110 0.6120999 0.5045209 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.7525710063 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.027718 0.002086 0.008585 Ang= -3.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.826620590 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0091 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 0.018865766 -0.027470866 0.000310433 2 6 -0.006901941 0.002026830 0.004747857 3 6 0.004899031 -0.004427618 -0.005506112 4 6 -0.012137428 0.026995965 -0.001534228 5 1 0.000472037 0.000496189 -0.000739559 6 1 -0.000260363 0.002960406 0.000533137 7 1 -0.000308786 -0.000413200 -0.000064495 8 1 0.002060365 -0.002609475 0.001606449 9 6 -0.010161143 0.017226195 -0.011477722 10 1 -0.000508542 -0.000567042 0.003512309 11 6 0.015904203 -0.018802580 -0.004548016 12 1 -0.000213783 0.000272743 -0.000141482 13 1 -0.002327426 0.001138666 0.001413087 14 1 -0.003603332 0.000569504 -0.000803807 15 6 0.004862528 -0.006007572 0.003387158 16 1 -0.000379182 -0.000157964 0.000732462 17 1 -0.000478224 0.000055959 -0.000383815 18 6 -0.008322994 0.005606075 0.004951717 19 1 -0.000895630 0.000386002 -0.001146608 20 1 0.001340897 -0.000503712 0.000313983 21 6 -0.000457392 -0.001433605 0.003213258 22 6 -0.005649404 -0.017774661 0.000449478 23 8 0.002077875 -0.000827501 0.000578218 24 8 0.000793210 0.001119275 -0.001578043 25 8 0.001329656 0.022141988 0.002174342 ------------------------------------------------------------------- Cartesian Forces: Max 0.027470866 RMS 0.007681165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022182744 RMS 0.002973997 Search for a saddle point. Step number 53 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01330 -0.00677 0.00150 0.00527 0.00837 Eigenvalues --- 0.01126 0.01359 0.01401 0.01950 0.02104 Eigenvalues --- 0.02458 0.02781 0.03060 0.03235 0.03341 Eigenvalues --- 0.03716 0.03968 0.04075 0.04399 0.04600 Eigenvalues --- 0.04680 0.05143 0.05330 0.05343 0.05772 Eigenvalues --- 0.05814 0.06177 0.06325 0.06638 0.06779 Eigenvalues --- 0.07247 0.07430 0.08094 0.09356 0.09750 Eigenvalues --- 0.10235 0.10728 0.11091 0.13305 0.14674 Eigenvalues --- 0.15568 0.17790 0.18443 0.21321 0.22072 Eigenvalues --- 0.23978 0.25348 0.25921 0.26573 0.28031 Eigenvalues --- 0.28155 0.28347 0.28680 0.28925 0.29004 Eigenvalues --- 0.29197 0.29261 0.29342 0.29518 0.29594 Eigenvalues --- 0.30594 0.32140 0.33861 0.36085 0.42461 Eigenvalues --- 0.43807 0.63967 0.64912 4.63728 Eigenvectors required to have negative eigenvalues: R9 R5 R2 D42 D9 1 0.37227 0.32927 0.24097 -0.22012 0.17587 D30 A16 D28 D40 D93 1 -0.16854 -0.16435 -0.15122 -0.14983 0.14135 RFO step: Lambda0=5.304050495D-03 Lambda=-1.83008198D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.04875256 RMS(Int)= 0.00140115 Iteration 2 RMS(Cart)= 0.00154228 RMS(Int)= 0.00052253 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00052253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 -0.01238 0.00000 -0.06062 -0.06124 2.55390 R2 3.98025 0.01853 0.00000 0.14474 0.14438 4.12463 R3 2.05785 0.00007 0.00000 0.00226 0.00226 2.06011 R4 2.05016 0.00051 0.00000 -0.00487 -0.00487 2.04529 R5 5.93727 0.00530 0.00000 -0.08548 -0.08617 5.85110 R6 2.05592 -0.00146 0.00000 -0.00162 -0.00162 2.05430 R7 2.76938 0.00067 0.00000 0.01383 0.01391 2.78329 R8 2.60148 -0.00095 0.00000 -0.03975 -0.03951 2.56197 R9 5.98716 0.00396 0.00000 -0.11300 -0.11205 5.87511 R10 2.05920 -0.00166 0.00000 -0.00486 -0.00486 2.05434 R11 2.74585 0.00459 0.00000 0.03546 0.03531 2.78116 R12 2.06089 0.00014 0.00000 -0.00138 -0.00138 2.05951 R13 2.05175 0.00018 0.00000 -0.00480 -0.00480 2.04695 R14 2.04588 -0.00085 0.00000 0.00035 0.00035 2.04623 R15 2.56648 -0.01461 0.00000 -0.00317 -0.00267 2.56381 R16 2.79581 0.00262 0.00000 0.00096 0.00088 2.79669 R17 2.04126 0.00033 0.00000 -0.00152 -0.00152 2.03974 R18 2.81345 0.00129 0.00000 -0.00261 -0.00256 2.81089 R19 2.06459 -0.00028 0.00000 0.00127 0.00127 2.06586 R20 2.06584 -0.00009 0.00000 0.00212 0.00212 2.06796 R21 3.32119 -0.00605 0.00000 -0.10354 -0.10361 3.21759 R22 2.06525 -0.00069 0.00000 0.00226 0.00226 2.06751 R23 2.06607 0.00025 0.00000 0.00290 0.00290 2.06896 R24 2.62932 -0.00102 0.00000 0.00789 0.00789 2.63721 R25 2.26927 -0.00070 0.00000 0.00348 0.00348 2.27275 R26 2.63705 -0.00003 0.00000 -0.00208 -0.00200 2.63504 R27 2.24384 0.02218 0.00000 -0.01997 -0.01997 2.22387 A1 1.84962 -0.00107 0.00000 -0.01479 -0.01626 1.83335 A2 2.09816 0.00070 0.00000 0.00797 0.00795 2.10611 A3 2.05289 -0.00031 0.00000 0.03061 0.02908 2.08198 A4 1.81784 0.00017 0.00000 -0.00531 -0.00507 1.81278 A5 1.55358 -0.00073 0.00000 -0.05424 -0.05230 1.50129 A6 1.97642 0.00053 0.00000 0.00357 0.00224 1.97866 A7 1.99286 0.00037 0.00000 -0.05059 -0.05134 1.94153 A8 2.11039 -0.00173 0.00000 -0.02738 -0.02833 2.08206 A9 2.07579 0.00074 0.00000 0.02649 0.02743 2.10323 A10 0.65847 0.00042 0.00000 -0.00716 -0.00635 0.65212 A11 1.74072 -0.00033 0.00000 0.02213 0.02188 1.76260 A12 2.04292 0.00124 0.00000 -0.00517 -0.00526 2.03767 A13 1.77109 0.00070 0.00000 0.00336 0.00404 1.77513 A14 2.04533 0.00001 0.00000 0.01980 0.01783 2.06316 A15 2.11467 -0.00004 0.00000 -0.00513 -0.00558 2.10909 A16 0.55569 0.00104 0.00000 0.07030 0.06999 0.62568 A17 1.89130 -0.00022 0.00000 0.00738 0.00673 1.89802 A18 2.00289 0.00088 0.00000 0.02472 0.02404 2.02693 A19 1.84068 -0.00392 0.00000 -0.02313 -0.02328 1.81739 A20 1.88880 0.00097 0.00000 0.00360 0.00394 1.89274 A21 1.51307 0.00070 0.00000 -0.06232 -0.06242 1.45065 A22 2.06011 0.00107 0.00000 0.03210 0.03141 2.09152 A23 2.09900 0.00033 0.00000 0.00224 0.00044 2.09944 A24 1.95817 0.00008 0.00000 0.01101 0.01016 1.96832 A25 1.45451 -0.00114 0.00000 0.00462 0.00516 1.45967 A26 1.76961 0.00246 0.00000 0.00994 0.00898 1.77859 A27 1.61687 -0.00198 0.00000 0.01094 0.01111 1.62798 A28 2.24127 0.00169 0.00000 0.00277 0.00260 2.24387 A29 2.13976 -0.00121 0.00000 -0.00085 -0.00094 2.13882 A30 1.89512 -0.00041 0.00000 -0.00511 -0.00518 1.88994 A31 1.85807 0.00001 0.00000 0.00155 0.00105 1.85912 A32 1.37779 0.00055 0.00000 -0.02192 -0.02192 1.35587 A33 1.59447 -0.00243 0.00000 0.03252 0.03284 1.62731 A34 2.26381 -0.00066 0.00000 -0.00369 -0.00367 2.26013 A35 1.86726 0.00337 0.00000 0.00842 0.00814 1.87540 A36 2.14758 -0.00261 0.00000 -0.00562 -0.00540 2.14218 A37 1.98570 -0.00015 0.00000 -0.02001 -0.02002 1.96567 A38 1.97953 0.00012 0.00000 -0.01581 -0.01640 1.96313 A39 1.94422 -0.00013 0.00000 0.01422 0.01369 1.95791 A40 1.90607 -0.00010 0.00000 -0.01340 -0.01414 1.89193 A41 1.84627 -0.00022 0.00000 0.00966 0.00974 1.85602 A42 1.78733 0.00052 0.00000 0.03233 0.03286 1.82020 A43 1.96521 0.00241 0.00000 0.01781 0.01778 1.98299 A44 1.99390 -0.00065 0.00000 -0.02424 -0.02455 1.96935 A45 1.95623 -0.00059 0.00000 -0.01108 -0.01214 1.94409 A46 1.91267 -0.00261 0.00000 -0.00306 -0.00302 1.90965 A47 1.72499 0.00139 0.00000 0.04897 0.04902 1.77401 A48 1.89143 0.00022 0.00000 -0.01982 -0.02032 1.87111 A49 1.87838 0.00107 0.00000 0.00128 0.00112 1.87950 A50 2.26263 0.00023 0.00000 0.00330 0.00336 2.26599 A51 2.14127 -0.00126 0.00000 -0.00422 -0.00417 2.13710 A52 1.88526 -0.00096 0.00000 -0.00284 -0.00280 1.88247 A53 2.26375 0.00121 0.00000 0.00358 0.00356 2.26731 A54 2.13367 -0.00021 0.00000 -0.00065 -0.00067 2.13300 A55 1.89796 -0.00303 0.00000 -0.00058 -0.00059 1.89738 D1 -1.04489 0.00004 0.00000 -0.05563 -0.05393 -1.09881 D2 -1.78012 -0.00059 0.00000 -0.02703 -0.02666 -1.80678 D3 1.00397 0.00047 0.00000 -0.04714 -0.04677 0.95720 D4 1.00512 -0.00017 0.00000 -0.06954 -0.06874 0.93638 D5 0.26989 -0.00079 0.00000 -0.04094 -0.04147 0.22842 D6 3.05398 0.00027 0.00000 -0.06105 -0.06158 2.99240 D7 -2.74565 0.00162 0.00000 0.00601 0.00770 -2.73795 D8 2.80231 0.00099 0.00000 0.03461 0.03496 2.83727 D9 -0.69679 0.00205 0.00000 0.01450 0.01485 -0.68193 D10 -0.28484 0.00108 0.00000 0.05400 0.05459 -0.23025 D11 1.93506 0.00051 0.00000 0.08059 0.08033 2.01539 D12 -2.38825 0.00091 0.00000 0.07177 0.07113 -2.31713 D13 -2.51430 0.00075 0.00000 0.05562 0.05669 -2.45761 D14 -0.29440 0.00018 0.00000 0.08220 0.08243 -0.21197 D15 1.66547 0.00057 0.00000 0.07339 0.07323 1.73870 D16 1.78366 0.00038 0.00000 0.06694 0.06793 1.85159 D17 -2.27963 -0.00018 0.00000 0.09352 0.09367 -2.18596 D18 -0.31976 0.00021 0.00000 0.08471 0.08446 -0.23530 D19 -1.14171 0.00184 0.00000 0.09718 0.09689 -1.04482 D20 1.09099 0.00340 0.00000 0.10085 0.10058 1.19157 D21 3.00307 0.00282 0.00000 0.09932 0.09903 3.10211 D22 0.77600 -0.00143 0.00000 0.11368 0.11388 0.88988 D23 3.00869 0.00013 0.00000 0.11735 0.11757 3.12627 D24 -1.36241 -0.00045 0.00000 0.11582 0.11603 -1.24638 D25 2.90811 0.00095 0.00000 0.07764 0.07754 2.98565 D26 -1.14238 0.00251 0.00000 0.08131 0.08123 -1.06115 D27 0.76971 0.00194 0.00000 0.07978 0.07968 0.84939 D28 -0.76973 -0.00299 0.00000 0.01377 0.01381 -0.75593 D29 -2.96624 -0.00091 0.00000 0.02308 0.02354 -2.94271 D30 1.15693 -0.00022 0.00000 0.07798 0.07799 1.23492 D31 1.40729 -0.00235 0.00000 -0.01813 -0.01868 1.38861 D32 -0.78922 -0.00026 0.00000 -0.00883 -0.00895 -0.79817 D33 -2.94924 0.00043 0.00000 0.04608 0.04551 -2.90373 D34 2.02804 -0.00257 0.00000 -0.01043 -0.01073 2.01730 D35 -0.16848 -0.00049 0.00000 -0.00113 -0.00100 -0.16948 D36 -2.32849 0.00020 0.00000 0.05378 0.05346 -2.27503 D37 1.35268 -0.00123 0.00000 -0.01921 -0.02000 1.33267 D38 -0.75895 -0.00010 0.00000 -0.02631 -0.02661 -0.78556 D39 3.01571 -0.00267 0.00000 -0.10767 -0.10835 2.90735 D40 1.86773 0.00051 0.00000 0.05964 0.05983 1.92757 D41 -0.24389 0.00164 0.00000 0.05254 0.05323 -0.19066 D42 -2.75242 -0.00093 0.00000 -0.02882 -0.02851 -2.78094 D43 -0.73992 -0.00149 0.00000 -0.02859 -0.02880 -0.76872 D44 -2.85155 -0.00036 0.00000 -0.03569 -0.03541 -2.88695 D45 0.92311 -0.00293 0.00000 -0.11705 -0.11715 0.80596 D46 -1.25019 -0.00081 0.00000 0.02964 0.02985 -1.22034 D47 0.99064 -0.00137 0.00000 0.02090 0.02130 1.01194 D48 -3.13797 -0.00357 0.00000 0.01025 0.01042 -3.12756 D49 2.87156 0.00129 0.00000 0.05340 0.05303 2.92459 D50 -1.17079 0.00073 0.00000 0.04466 0.04448 -1.12631 D51 0.98377 -0.00147 0.00000 0.03401 0.03360 1.01737 D52 0.99411 -0.00056 0.00000 0.02944 0.02922 1.02333 D53 -3.04824 -0.00112 0.00000 0.02070 0.02067 -3.02757 D54 -0.89367 -0.00332 0.00000 0.01005 0.00979 -0.88388 D55 -3.12592 0.00098 0.00000 0.03893 0.03889 -3.08703 D56 -0.93322 0.00082 0.00000 -0.01007 -0.00957 -0.94279 D57 1.07231 0.00146 0.00000 0.03004 0.03049 1.10280 D58 1.12451 0.00025 0.00000 0.03164 0.03156 1.15607 D59 -2.96598 0.00008 0.00000 -0.01736 -0.01690 -2.98287 D60 -0.96045 0.00073 0.00000 0.02276 0.02317 -0.93728 D61 0.53756 -0.00073 0.00000 -0.04619 -0.04647 0.49109 D62 2.73026 -0.00090 0.00000 -0.09519 -0.09493 2.63533 D63 -1.54740 -0.00026 0.00000 -0.05507 -0.05486 -1.60226 D64 0.03785 -0.00062 0.00000 -0.04978 -0.05014 -0.01228 D65 -1.51831 -0.00118 0.00000 -0.02085 -0.02093 -1.53924 D66 1.72498 -0.00217 0.00000 -0.01076 -0.01083 1.71415 D67 1.61737 0.00021 0.00000 -0.03534 -0.03570 1.58167 D68 0.06121 -0.00034 0.00000 -0.00641 -0.00650 0.05471 D69 -2.97869 -0.00133 0.00000 0.00368 0.00361 -2.97509 D70 -1.65051 0.00073 0.00000 -0.06399 -0.06413 -1.71464 D71 3.07651 0.00017 0.00000 -0.03506 -0.03492 3.04159 D72 0.03661 -0.00082 0.00000 -0.02497 -0.02482 0.01179 D73 -1.83369 -0.00136 0.00000 0.01645 0.01718 -1.81651 D74 1.26236 -0.00062 0.00000 0.02526 0.02591 1.28828 D75 2.98729 0.00123 0.00000 0.00397 0.00397 2.99126 D76 -0.19984 0.00197 0.00000 0.01278 0.01270 -0.18714 D77 -0.03689 0.00050 0.00000 0.03027 0.02998 -0.00690 D78 3.05917 0.00124 0.00000 0.03908 0.03872 3.09788 D79 1.85473 0.00042 0.00000 0.02504 0.02507 1.87980 D80 -1.25297 -0.00086 0.00000 0.02173 0.02176 -1.23121 D81 -0.02452 0.00080 0.00000 0.01171 0.01166 -0.01285 D82 -3.13222 -0.00048 0.00000 0.00840 0.00835 -3.12387 D83 -3.07280 -0.00022 0.00000 0.02091 0.02088 -3.05192 D84 0.10268 -0.00150 0.00000 0.01760 0.01757 0.12025 D85 -0.29858 -0.00010 0.00000 -0.01784 -0.01745 -0.31603 D86 1.94117 -0.00120 0.00000 -0.03877 -0.03890 1.90227 D87 -2.36640 -0.00116 0.00000 -0.03951 -0.03997 -2.40637 D88 -2.46454 0.00030 0.00000 -0.00819 -0.00760 -2.47215 D89 -0.22479 -0.00080 0.00000 -0.02913 -0.02905 -0.25384 D90 1.75082 -0.00076 0.00000 -0.02987 -0.03012 1.72070 D91 1.82289 0.00028 0.00000 -0.01024 -0.00962 1.81327 D92 -2.22054 -0.00082 0.00000 -0.03117 -0.03107 -2.25161 D93 -0.24493 -0.00078 0.00000 -0.03192 -0.03214 -0.27707 D94 0.02067 -0.00002 0.00000 -0.02219 -0.02207 -0.00140 D95 -3.07925 -0.00074 0.00000 -0.03048 -0.03024 -3.10950 D96 0.00123 -0.00057 0.00000 0.00727 0.00723 0.00845 D97 3.11199 0.00064 0.00000 0.01039 0.01034 3.12233 Item Value Threshold Converged? Maximum Force 0.022183 0.000450 NO RMS Force 0.002974 0.000300 NO Maximum Displacement 0.217906 0.001800 NO RMS Displacement 0.049027 0.001200 NO Predicted change in Energy=-6.920436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298995 -1.488591 0.327195 2 6 0 0.046185 -1.403056 0.425356 3 6 0 -0.897830 1.317995 0.421109 4 6 0 -1.982411 0.571580 0.097745 5 1 0 -1.763408 -2.012483 -0.508459 6 1 0 -1.895699 -1.506343 1.229997 7 1 0 -2.438566 0.675978 -0.886524 8 1 0 -2.694332 0.282912 0.861394 9 6 0 1.288502 -0.245300 -2.163683 10 1 0 0.827579 -1.108519 -2.627255 11 6 0 0.846675 1.037170 -2.136929 12 1 0 -0.068255 1.456361 -2.527122 13 1 0 -0.400157 1.871486 -0.371217 14 1 0 0.659958 -1.667973 -0.431882 15 6 0 -0.074433 0.983753 1.594257 16 1 0 0.731474 1.703297 1.761206 17 1 0 -0.665295 0.907758 2.512210 18 6 0 0.668136 -0.541175 1.444982 19 1 0 1.743130 -0.408658 1.290575 20 1 0 0.533628 -0.951865 2.450930 21 6 0 2.663788 -0.274100 -1.617797 22 6 0 1.943520 1.875431 -1.583054 23 8 0 3.013442 1.034071 -1.280163 24 8 0 3.397971 -1.207636 -1.428204 25 8 0 1.977168 3.033075 -1.374159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351466 0.000000 3 C 2.836667 2.880157 0.000000 4 C 2.182661 2.849862 1.355735 0.000000 5 H 1.090165 2.125567 3.564465 2.663236 0.000000 6 H 1.082323 2.104525 3.102729 2.367969 1.815464 7 H 2.730768 3.495339 2.120368 1.089845 2.797605 8 H 2.317447 3.247007 2.119592 1.083199 2.830540 9 C 3.800709 3.096268 3.728953 4.059584 3.895749 10 H 3.659993 3.164769 4.261165 4.259624 3.466938 11 C 4.129803 3.627781 3.108974 3.635144 4.331839 12 H 4.281891 4.111750 3.065845 3.367010 4.356768 13 H 3.547648 3.399468 1.087112 2.100764 4.118557 14 H 2.108524 1.087086 3.474235 3.504029 2.448929 15 C 3.036031 2.660401 1.471725 2.459637 4.031313 16 H 4.045657 3.450152 2.144516 3.378322 5.018250 17 H 3.304293 3.193904 2.143611 2.770821 4.342591 18 C 2.452885 1.472854 2.637627 3.174692 3.448635 19 H 3.368809 2.148733 3.272915 4.032786 4.254948 20 H 2.856017 2.131695 3.364745 3.766805 3.893490 21 C 4.578387 3.507259 4.401934 5.024482 4.883920 22 C 5.047732 4.287432 3.521459 4.465204 5.478316 23 O 5.248288 4.201547 4.274691 5.202987 5.717981 24 O 5.022136 3.835146 5.315325 5.868785 5.304106 25 O 5.837235 5.161997 3.798697 4.889144 6.340268 6 7 8 9 10 6 H 0.000000 7 H 3.088186 0.000000 8 H 1.993770 1.809733 0.000000 9 C 4.821455 4.046100 5.029221 0.000000 10 H 4.738449 4.108804 5.148845 1.082819 0.000000 11 C 5.032520 3.533663 4.700806 1.356708 2.201082 12 H 5.121827 2.986458 4.444693 2.206474 2.718667 13 H 4.026197 2.418655 3.050596 3.247351 3.934142 14 H 3.052761 3.911734 4.090206 2.327703 2.271728 15 C 3.106489 3.440658 2.809295 4.182137 4.797123 16 H 4.181628 4.256174 3.816190 4.417246 5.212881 17 H 2.997640 3.840521 2.689353 5.197195 5.719103 18 C 2.747911 4.070501 3.510824 3.673535 4.114659 19 H 3.801270 4.837641 4.511489 3.487874 4.083801 20 H 2.774843 4.756302 3.804081 4.729029 5.089097 21 C 5.515186 5.241318 5.930101 1.479943 2.255421 22 C 5.838600 4.596359 5.479153 2.294271 3.352557 23 O 6.070771 5.477916 6.142409 2.322243 3.344151 24 O 5.931121 6.156832 6.676837 2.432463 2.838038 25 O 6.510533 5.029155 5.863788 3.441707 4.477120 11 12 13 14 15 11 C 0.000000 12 H 1.079383 0.000000 13 H 2.316983 2.220453 0.000000 14 H 3.203100 3.831683 3.695308 0.000000 15 C 3.843571 4.148392 2.181113 3.417049 0.000000 16 H 3.956318 4.369244 2.419939 4.022464 1.093207 17 H 4.890530 5.104143 3.051757 4.130177 1.094317 18 C 3.918307 4.506665 3.203242 2.189146 1.702673 19 H 3.826465 4.618898 3.543203 2.392905 2.309668 20 H 5.010260 5.562627 4.099730 2.973108 2.202327 21 C 2.300179 3.359379 3.942748 2.713782 4.404241 22 C 1.487457 2.261442 2.638444 3.940615 3.868143 23 O 2.330007 3.351132 3.630441 3.682324 4.218979 24 O 3.471391 4.507684 5.002399 2.949793 5.098534 25 O 2.417327 2.828268 2.829639 4.972201 4.149733 16 17 18 19 20 16 H 0.000000 17 H 1.774219 0.000000 18 C 2.267524 2.239736 0.000000 19 H 2.388576 3.004305 1.094081 0.000000 20 H 2.750409 2.213452 1.094847 1.761928 0.000000 21 C 4.365958 5.434752 3.665320 3.053579 4.642358 22 C 3.561286 4.951110 4.078675 3.676271 5.123908 23 O 3.860720 5.284992 3.925337 3.209961 4.900456 24 O 5.075044 6.042506 4.018877 3.281558 4.828826 25 O 3.626372 5.157853 4.736706 4.359026 5.709191 21 22 23 24 25 21 C 0.000000 22 C 2.267262 0.000000 23 O 1.395552 1.394404 0.000000 24 O 1.202689 3.412434 2.279261 0.000000 25 O 3.386474 1.176821 2.253600 4.472721 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.597172 -1.173296 -0.727606 2 6 0 -1.548399 -1.471124 0.071038 3 6 0 -1.693859 1.405138 0.035534 4 6 0 -2.558015 0.999860 -0.927274 5 1 0 -2.630848 -1.529673 -1.757325 6 1 0 -3.576817 -1.039687 -0.287303 7 1 0 -2.362120 1.246822 -1.970537 8 1 0 -3.615121 0.908531 -0.709315 9 6 0 1.132517 -0.660472 -1.248966 10 1 0 0.821226 -1.350446 -2.023260 11 6 0 1.050687 0.693736 -1.240042 12 1 0 0.622175 1.360455 -1.972798 13 1 0 -0.733964 1.811322 -0.273381 14 1 0 -0.643619 -1.881614 -0.370129 15 6 0 -1.749308 0.830862 1.389457 16 1 0 -1.029855 1.291629 2.071502 17 1 0 -2.745666 0.906657 1.835614 18 6 0 -1.412658 -0.838192 1.394016 19 1 0 -0.432400 -1.010237 1.848447 20 1 0 -2.165080 -1.213456 2.095250 21 6 0 1.934273 -1.084925 -0.079668 22 6 0 1.818984 1.179339 -0.062571 23 8 0 2.325170 0.065636 0.606609 24 8 0 2.211453 -2.190577 0.303951 25 8 0 1.992100 2.276708 0.325655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1012149 0.6176722 0.5078881 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 790.7153487185 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.012114 0.000965 -0.007179 Ang= 1.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831793709 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0089 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 -0.000129334 -0.036537640 0.001109231 2 6 0.008615548 0.004114411 -0.002015960 3 6 0.009858530 -0.000582509 -0.000264770 4 6 -0.021300416 0.028976607 -0.002973563 5 1 0.000735300 0.000212626 0.000189130 6 1 -0.000891223 0.003727407 0.001426626 7 1 0.000184771 0.000374083 -0.000503816 8 1 0.001440214 -0.003302949 0.001177147 9 6 -0.007273267 0.017885250 -0.011905717 10 1 -0.000432753 -0.000294290 0.003501731 11 6 0.012370127 -0.018864784 -0.006577004 12 1 -0.000967065 0.000195442 -0.000011041 13 1 -0.000214453 0.000573028 0.001228124 14 1 -0.001059925 -0.000532123 0.000143492 15 6 0.005047678 -0.006015341 0.000808591 16 1 -0.000538362 0.000066889 0.001138419 17 1 -0.000783068 -0.000145401 -0.000770951 18 6 -0.004687603 0.007241272 0.008925395 19 1 -0.000981809 0.000304952 -0.001039371 20 1 0.001047759 0.000106654 0.000617749 21 6 0.003279130 -0.002567466 0.005049897 22 6 -0.005490728 -0.036603807 -0.002966308 23 8 0.002591366 -0.004500528 -0.000131683 24 8 -0.002141646 0.003762646 -0.002086661 25 8 0.001721229 0.042405569 0.005931314 ------------------------------------------------------------------- Cartesian Forces: Max 0.042405569 RMS 0.009985213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042817789 RMS 0.004221465 Search for a saddle point. Step number 54 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03585 -0.00363 0.00367 0.00518 0.00836 Eigenvalues --- 0.01120 0.01366 0.01400 0.01929 0.02111 Eigenvalues --- 0.02457 0.02779 0.03117 0.03266 0.03331 Eigenvalues --- 0.03709 0.03980 0.04108 0.04394 0.04593 Eigenvalues --- 0.04676 0.05111 0.05269 0.05351 0.05780 Eigenvalues --- 0.05825 0.06191 0.06331 0.06629 0.06767 Eigenvalues --- 0.07195 0.07436 0.08096 0.09358 0.09751 Eigenvalues --- 0.10248 0.10728 0.11080 0.13335 0.14679 Eigenvalues --- 0.15580 0.17784 0.18414 0.21340 0.22025 Eigenvalues --- 0.23983 0.25367 0.25921 0.26708 0.28032 Eigenvalues --- 0.28154 0.28346 0.28682 0.28931 0.29006 Eigenvalues --- 0.29197 0.29314 0.29344 0.29513 0.29595 Eigenvalues --- 0.30904 0.32173 0.34143 0.37295 0.42487 Eigenvalues --- 0.43938 0.64059 0.67550 4.63952 Eigenvectors required to have negative eigenvalues: R2 D42 R9 R5 D45 1 -0.46915 0.27385 -0.26306 -0.25980 0.22668 D39 D9 D5 A21 D2 1 0.20449 -0.19970 0.19163 0.13701 0.11895 RFO step: Lambda0=1.244382064D-02 Lambda=-7.57649101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.10165522 RMS(Int)= 0.00471617 Iteration 2 RMS(Cart)= 0.00540157 RMS(Int)= 0.00113977 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00113944 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55390 0.00789 0.00000 -0.01836 -0.01763 2.53627 R2 4.12463 0.02327 0.00000 -0.11424 -0.11382 4.01081 R3 2.06011 -0.00056 0.00000 0.00230 0.00230 2.06242 R4 2.04529 0.00162 0.00000 0.00477 0.00477 2.05007 R5 5.85110 0.00556 0.00000 -0.08754 -0.08727 5.76383 R6 2.05430 -0.00058 0.00000 -0.00485 -0.00485 2.04944 R7 2.78329 0.00572 0.00000 -0.02375 -0.02431 2.75898 R8 2.56197 0.00798 0.00000 0.01298 0.01261 2.57457 R9 5.87511 0.00548 0.00000 -0.07613 -0.07660 5.79851 R10 2.05434 -0.00070 0.00000 -0.00536 -0.00536 2.04899 R11 2.78116 0.00344 0.00000 -0.00224 -0.00164 2.77952 R12 2.05951 0.00042 0.00000 0.00020 0.00020 2.05971 R13 2.04695 0.00076 0.00000 0.00251 0.00251 2.04946 R14 2.04623 -0.00108 0.00000 -0.00268 -0.00268 2.04355 R15 2.56381 -0.01295 0.00000 -0.00948 -0.00965 2.55415 R16 2.79669 0.00294 0.00000 0.01037 0.01030 2.80699 R17 2.03974 0.00090 0.00000 0.00448 0.00448 2.04422 R18 2.81089 0.00251 0.00000 -0.00641 -0.00613 2.80475 R19 2.06586 -0.00018 0.00000 -0.00237 -0.00237 2.06349 R20 2.06796 -0.00021 0.00000 -0.00156 -0.00156 2.06640 R21 3.21759 -0.00553 0.00000 0.02479 0.02470 3.24228 R22 2.06751 -0.00078 0.00000 -0.00148 -0.00148 2.06603 R23 2.06896 0.00040 0.00000 -0.00163 -0.00163 2.06733 R24 2.63721 -0.00342 0.00000 0.00656 0.00620 2.64341 R25 2.27275 -0.00456 0.00000 0.00139 0.00139 2.27414 R26 2.63504 0.00175 0.00000 -0.00090 -0.00106 2.63398 R27 2.22387 0.04282 0.00000 0.00758 0.00758 2.23144 A1 1.83335 -0.00434 0.00000 0.02563 0.02453 1.85789 A2 2.10611 0.00103 0.00000 0.00327 0.00278 2.10889 A3 2.08198 -0.00015 0.00000 -0.01535 -0.01613 2.06585 A4 1.81278 0.00198 0.00000 0.00515 0.00563 1.81841 A5 1.50129 0.00020 0.00000 0.02810 0.02866 1.52994 A6 1.97866 0.00030 0.00000 -0.01951 -0.02016 1.95850 A7 1.94153 0.00173 0.00000 -0.03547 -0.03589 1.90564 A8 2.08206 -0.00042 0.00000 -0.06042 -0.06174 2.02032 A9 2.10323 0.00058 0.00000 -0.00057 -0.00196 2.10127 A10 0.65212 0.00098 0.00000 -0.10190 -0.10251 0.54961 A11 1.76260 -0.00154 0.00000 0.02281 0.02318 1.78578 A12 2.03767 0.00038 0.00000 0.01735 0.01217 2.04983 A13 1.77513 0.00185 0.00000 -0.00970 -0.01100 1.76413 A14 2.06316 0.00017 0.00000 0.02316 0.02167 2.08482 A15 2.10909 0.00129 0.00000 -0.02728 -0.02717 2.08191 A16 0.62568 0.00070 0.00000 0.08396 0.08408 0.70975 A17 1.89802 -0.00184 0.00000 0.03101 0.03095 1.92897 A18 2.02693 -0.00065 0.00000 0.04066 0.03827 2.06519 A19 1.81739 -0.00360 0.00000 0.02550 0.02339 1.84078 A20 1.89274 0.00164 0.00000 -0.01903 -0.01838 1.87436 A21 1.45065 0.00005 0.00000 0.05379 0.05588 1.50652 A22 2.09152 0.00037 0.00000 -0.00504 -0.00471 2.08681 A23 2.09944 0.00058 0.00000 -0.02456 -0.02622 2.07322 A24 1.96832 0.00023 0.00000 -0.00194 -0.00250 1.96582 A25 1.45967 -0.00095 0.00000 -0.04996 -0.04856 1.41111 A26 1.77859 0.00209 0.00000 0.04228 0.03860 1.81719 A27 1.62798 -0.00237 0.00000 0.01529 0.01709 1.64507 A28 2.24387 0.00166 0.00000 0.01897 0.01882 2.26269 A29 2.13882 -0.00156 0.00000 -0.00524 -0.00540 2.13342 A30 1.88994 0.00005 0.00000 -0.01380 -0.01341 1.87653 A31 1.85912 0.00104 0.00000 -0.03472 -0.03822 1.82090 A32 1.35587 0.00011 0.00000 0.08227 0.08420 1.44007 A33 1.62731 -0.00270 0.00000 -0.06763 -0.06628 1.56103 A34 2.26013 0.00021 0.00000 -0.00951 -0.01020 2.24994 A35 1.87540 0.00211 0.00000 0.01854 0.01797 1.89338 A36 2.14218 -0.00223 0.00000 -0.00874 -0.00741 2.13476 A37 1.96567 -0.00030 0.00000 0.01663 0.01673 1.98241 A38 1.96313 -0.00087 0.00000 -0.01102 -0.01051 1.95262 A39 1.95791 0.00179 0.00000 0.00650 0.00494 1.96285 A40 1.89193 0.00019 0.00000 0.00814 0.00794 1.89987 A41 1.85602 -0.00139 0.00000 0.00034 0.00031 1.85632 A42 1.82020 0.00059 0.00000 -0.02272 -0.02194 1.79826 A43 1.98299 0.00197 0.00000 -0.00240 -0.00448 1.97851 A44 1.96935 -0.00065 0.00000 -0.00201 -0.00117 1.96818 A45 1.94409 -0.00015 0.00000 0.01044 0.01061 1.95469 A46 1.90965 -0.00246 0.00000 -0.00625 -0.00637 1.90328 A47 1.77401 0.00113 0.00000 -0.01009 -0.00855 1.76547 A48 1.87111 0.00022 0.00000 0.01039 0.01000 1.88111 A49 1.87950 0.00151 0.00000 0.00247 0.00231 1.88181 A50 2.26599 -0.00061 0.00000 0.00434 0.00442 2.27041 A51 2.13710 -0.00087 0.00000 -0.00652 -0.00649 2.13061 A52 1.88247 -0.00097 0.00000 -0.00755 -0.00731 1.87515 A53 2.26731 0.00034 0.00000 0.00580 0.00551 2.27282 A54 2.13300 0.00066 0.00000 0.00251 0.00221 2.13521 A55 1.89738 -0.00269 0.00000 0.00012 -0.00012 1.89725 D1 -1.09881 0.00058 0.00000 -0.03008 -0.02904 -1.12785 D2 -1.80678 -0.00127 0.00000 0.09792 0.09552 -1.71126 D3 0.95720 0.00040 0.00000 -0.02989 -0.02955 0.92765 D4 0.93638 0.00033 0.00000 -0.00094 0.00019 0.93657 D5 0.22842 -0.00153 0.00000 0.12706 0.12474 0.35316 D6 2.99240 0.00014 0.00000 -0.00075 -0.00032 2.99207 D7 -2.73795 0.00291 0.00000 -0.07361 -0.07193 -2.80988 D8 2.83727 0.00105 0.00000 0.05440 0.05262 2.88989 D9 -0.68193 0.00273 0.00000 -0.07341 -0.07244 -0.75438 D10 -0.23025 0.00085 0.00000 0.09169 0.09208 -0.13817 D11 2.01539 -0.00001 0.00000 0.09041 0.09004 2.10543 D12 -2.31713 0.00025 0.00000 0.10503 0.10423 -2.21289 D13 -2.45761 0.00085 0.00000 0.07188 0.07247 -2.38514 D14 -0.21197 0.00000 0.00000 0.07061 0.07043 -0.14154 D15 1.73870 0.00026 0.00000 0.08523 0.08462 1.82331 D16 1.85159 0.00044 0.00000 0.08513 0.08592 1.93750 D17 -2.18596 -0.00042 0.00000 0.08385 0.08388 -2.10208 D18 -0.23530 -0.00015 0.00000 0.09847 0.09807 -0.13723 D19 -1.04482 0.00191 0.00000 -0.14249 -0.14358 -1.18840 D20 1.19157 0.00349 0.00000 -0.13112 -0.13297 1.05860 D21 3.10211 0.00325 0.00000 -0.13590 -0.13648 2.96563 D22 0.88988 -0.00104 0.00000 -0.18928 -0.18937 0.70051 D23 3.12627 0.00054 0.00000 -0.17791 -0.17876 2.94751 D24 -1.24638 0.00030 0.00000 -0.18269 -0.18226 -1.42864 D25 2.98565 0.00124 0.00000 -0.13675 -0.13588 2.84976 D26 -1.06115 0.00282 0.00000 -0.12537 -0.12527 -1.18642 D27 0.84939 0.00258 0.00000 -0.13016 -0.12878 0.72061 D28 -0.75593 -0.00373 0.00000 -0.05172 -0.05206 -0.80798 D29 -2.94271 -0.00146 0.00000 -0.03951 -0.03876 -2.98146 D30 1.23492 -0.00118 0.00000 -0.05907 -0.05871 1.17622 D31 1.38861 -0.00238 0.00000 -0.07975 -0.08124 1.30737 D32 -0.79817 -0.00010 0.00000 -0.06755 -0.06794 -0.86612 D33 -2.90373 0.00018 0.00000 -0.08711 -0.08789 -2.99162 D34 2.01730 -0.00227 0.00000 -0.19255 -0.19458 1.82273 D35 -0.16948 0.00000 0.00000 -0.18035 -0.18128 -0.35076 D36 -2.27503 0.00029 0.00000 -0.19991 -0.20123 -2.47626 D37 1.33267 -0.00095 0.00000 -0.03185 -0.03285 1.29982 D38 -0.78556 -0.00037 0.00000 -0.02451 -0.02476 -0.81032 D39 2.90735 -0.00285 0.00000 0.04060 0.03935 2.94671 D40 1.92757 0.00104 0.00000 0.05371 0.05303 1.98060 D41 -0.19066 0.00161 0.00000 0.06106 0.06112 -0.12955 D42 -2.78094 -0.00087 0.00000 0.12617 0.12524 -2.65570 D43 -0.76872 -0.00082 0.00000 -0.04833 -0.04836 -0.81708 D44 -2.88695 -0.00024 0.00000 -0.04099 -0.04028 -2.92723 D45 0.80596 -0.00272 0.00000 0.02412 0.02384 0.82980 D46 -1.22034 -0.00269 0.00000 -0.11011 -0.10774 -1.32808 D47 1.01194 -0.00249 0.00000 -0.10150 -0.10011 0.91183 D48 -3.12756 -0.00419 0.00000 -0.10142 -0.10203 3.05360 D49 2.92459 0.00024 0.00000 -0.11353 -0.11186 2.81273 D50 -1.12631 0.00043 0.00000 -0.10492 -0.10424 -1.23055 D51 1.01737 -0.00126 0.00000 -0.10483 -0.10615 0.91122 D52 1.02333 -0.00104 0.00000 -0.13162 -0.13022 0.89311 D53 -3.02757 -0.00084 0.00000 -0.12302 -0.12259 3.13302 D54 -0.88388 -0.00254 0.00000 -0.12293 -0.12451 -1.00839 D55 -3.08703 0.00212 0.00000 -0.03723 -0.03791 -3.12494 D56 -0.94279 0.00147 0.00000 -0.02219 -0.02267 -0.96545 D57 1.10280 0.00284 0.00000 -0.05413 -0.05410 1.04870 D58 1.15607 0.00028 0.00000 -0.03158 -0.02995 1.12611 D59 -2.98287 -0.00036 0.00000 -0.01654 -0.01471 -2.99758 D60 -0.93728 0.00101 0.00000 -0.04848 -0.04615 -0.98343 D61 0.49109 0.00011 0.00000 -0.13347 -0.13438 0.35671 D62 2.63533 -0.00053 0.00000 -0.11843 -0.11914 2.51620 D63 -1.60226 0.00084 0.00000 -0.15037 -0.15058 -1.75284 D64 -0.01228 -0.00029 0.00000 0.11583 0.11609 0.10381 D65 -1.53924 -0.00134 0.00000 0.03775 0.03894 -1.50030 D66 1.71415 -0.00215 0.00000 0.03491 0.03528 1.74943 D67 1.58167 0.00054 0.00000 0.08918 0.08840 1.67006 D68 0.05471 -0.00051 0.00000 0.01110 0.01124 0.06595 D69 -2.97509 -0.00132 0.00000 0.00827 0.00759 -2.96750 D70 -1.71464 0.00151 0.00000 0.08753 0.08735 -1.62729 D71 3.04159 0.00046 0.00000 0.00945 0.01020 3.05178 D72 0.01179 -0.00035 0.00000 0.00661 0.00654 0.01833 D73 -1.81651 -0.00129 0.00000 -0.03885 -0.03586 -1.85237 D74 1.28828 -0.00058 0.00000 -0.03020 -0.02770 1.26058 D75 2.99126 0.00133 0.00000 0.01068 0.01081 3.00208 D76 -0.18714 0.00204 0.00000 0.01933 0.01898 -0.16816 D77 -0.00690 0.00010 0.00000 0.00955 0.00909 0.00219 D78 3.09788 0.00081 0.00000 0.01820 0.01725 3.11514 D79 1.87980 0.00098 0.00000 -0.07810 -0.08122 1.79858 D80 -1.23121 -0.00017 0.00000 -0.10660 -0.10933 -1.34054 D81 -0.01285 0.00047 0.00000 -0.02062 -0.02002 -0.03287 D82 -3.12387 -0.00068 0.00000 -0.04912 -0.04813 3.11119 D83 -3.05192 -0.00044 0.00000 -0.02299 -0.02301 -3.07493 D84 0.12025 -0.00159 0.00000 -0.05149 -0.05112 0.06913 D85 -0.31603 0.00031 0.00000 0.09974 0.09937 -0.21667 D86 1.90227 -0.00103 0.00000 0.09011 0.08928 1.99155 D87 -2.40637 -0.00118 0.00000 0.09470 0.09416 -2.31221 D88 -2.47215 0.00052 0.00000 0.07474 0.07504 -2.39710 D89 -0.25384 -0.00083 0.00000 0.06511 0.06495 -0.18889 D90 1.72070 -0.00097 0.00000 0.06970 0.06983 1.79054 D91 1.81327 0.00063 0.00000 0.07542 0.07555 1.88882 D92 -2.25161 -0.00072 0.00000 0.06579 0.06546 -2.18615 D93 -0.27707 -0.00086 0.00000 0.07039 0.07034 -0.20673 D94 -0.00140 0.00020 0.00000 -0.02257 -0.02173 -0.02312 D95 -3.10950 -0.00045 0.00000 -0.03070 -0.02936 -3.13885 D96 0.00845 -0.00044 0.00000 0.02649 0.02542 0.03387 D97 3.12233 0.00060 0.00000 0.05242 0.05091 -3.10995 Item Value Threshold Converged? Maximum Force 0.042818 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.378308 0.001800 NO RMS Displacement 0.102296 0.001200 NO Predicted change in Energy= 1.818937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316693 -1.441433 0.259520 2 6 0 0.017247 -1.437139 0.407573 3 6 0 -0.796119 1.316831 0.415455 4 6 0 -1.913700 0.591266 0.131348 5 1 0 -1.781601 -1.912011 -0.608543 6 1 0 -1.933645 -1.520321 1.148364 7 1 0 -2.411775 0.724622 -0.828929 8 1 0 -2.607619 0.365317 0.933609 9 6 0 1.300867 -0.278514 -2.104986 10 1 0 0.914319 -1.199883 -2.518606 11 6 0 0.803767 0.976075 -2.180612 12 1 0 -0.120958 1.314708 -2.628275 13 1 0 -0.345632 1.927321 -0.359156 14 1 0 0.592340 -1.601557 -0.497091 15 6 0 0.024543 0.948111 1.579061 16 1 0 0.887217 1.600413 1.729570 17 1 0 -0.563593 0.921741 2.500542 18 6 0 0.640310 -0.649417 1.467222 19 1 0 1.729145 -0.606742 1.378236 20 1 0 0.401380 -1.038395 2.461408 21 6 0 2.656219 -0.186929 -1.504131 22 6 0 1.824244 1.918796 -1.658324 23 8 0 2.915588 1.161324 -1.236424 24 8 0 3.443508 -1.055451 -1.231971 25 8 0 1.802414 3.096434 -1.574351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342138 0.000000 3 C 2.811286 2.871581 0.000000 4 C 2.122430 2.814123 1.362406 0.000000 5 H 1.091383 2.119870 3.527770 2.613672 0.000000 6 H 1.084848 2.088461 3.143334 2.343826 1.806450 7 H 2.660023 3.478836 2.123569 1.089951 2.719838 8 H 2.320610 3.227303 2.110780 1.084527 2.871717 9 C 3.714148 3.050089 3.646244 4.011377 3.795954 10 H 3.571239 3.069780 4.227074 4.269445 3.379860 11 C 4.036700 3.625040 3.068438 3.588574 4.182890 12 H 4.167188 4.099772 3.117713 3.369393 4.153163 13 H 3.560087 3.469748 1.084277 2.117658 4.106662 14 H 2.059735 1.084519 3.358206 3.388753 2.396748 15 C 3.041385 2.657416 1.470857 2.445404 4.028408 16 H 4.033744 3.425091 2.154283 3.379028 4.992643 17 H 3.342743 3.206589 2.134889 2.746832 4.379510 18 C 2.432220 1.459990 2.652484 3.137965 3.430539 19 H 3.350427 2.135964 3.317234 4.032403 4.239854 20 H 2.821794 2.127157 3.341709 3.666685 3.866938 21 C 4.524188 3.490245 4.226670 4.915744 4.844815 22 C 4.983448 4.335375 3.395471 4.351722 5.364629 23 O 5.188873 4.225532 4.065668 5.051514 5.648293 24 O 5.003303 3.817467 5.129929 5.768015 5.331428 25 O 5.803805 5.260051 3.725411 4.795288 6.233977 6 7 8 9 10 6 H 0.000000 7 H 3.029532 0.000000 8 H 2.013949 1.809418 0.000000 9 C 4.752730 4.051953 4.992378 0.000000 10 H 4.654057 4.197813 5.174136 1.081399 0.000000 11 C 4.980713 3.497141 4.659287 1.351599 2.204825 12 H 5.058283 2.972153 4.446554 2.198584 2.721579 13 H 4.084193 2.436415 3.037710 3.259538 4.003762 14 H 3.015745 3.813913 4.019357 2.199496 2.086034 15 C 3.180119 3.432785 2.772099 4.087274 4.711311 16 H 4.246650 4.265709 3.791159 4.290139 5.088162 17 H 3.109516 3.813136 2.634943 5.111527 5.646004 18 C 2.735943 4.059004 3.444339 3.651653 4.032978 19 H 3.781996 4.877635 4.466555 3.524768 4.025064 20 H 2.721888 4.674226 3.654949 4.715766 5.008964 21 C 5.466307 5.193399 5.827138 1.485393 2.255981 22 C 5.816077 4.478594 5.364030 2.302520 3.360686 23 O 6.032702 5.360743 5.987361 2.331278 3.350279 24 O 5.898803 6.133143 6.582131 2.440634 2.841318 25 O 6.533433 4.892907 5.761706 3.453027 4.487613 11 12 13 14 15 11 C 0.000000 12 H 1.081754 0.000000 13 H 2.354505 2.361075 0.000000 14 H 3.085957 3.681758 3.654011 0.000000 15 C 3.839676 4.225782 2.202854 3.336706 0.000000 16 H 3.960592 4.482059 2.447358 3.911213 1.091951 17 H 4.877072 5.162858 3.039172 4.085219 1.093493 18 C 3.996953 4.605476 3.308673 2.183436 1.715743 19 H 4.003378 4.813209 3.707385 2.408077 2.315937 20 H 5.076254 5.631590 4.160418 3.017670 2.206071 21 C 2.289494 3.351317 3.846054 2.697202 4.209526 22 C 1.484211 2.256000 2.529086 3.906269 3.829075 23 O 2.320689 3.343858 3.462934 3.684781 4.041109 24 O 3.463416 4.502525 4.900645 2.994569 4.858547 25 O 2.420903 2.825715 2.730866 4.969496 4.209528 16 17 18 19 20 16 H 0.000000 17 H 1.777594 0.000000 18 C 2.278492 2.232862 0.000000 19 H 2.388266 2.975311 1.093298 0.000000 20 H 2.781175 2.185141 1.093983 1.767072 0.000000 21 C 4.096436 5.256780 3.620320 3.056755 4.640559 22 C 3.529478 4.898168 4.215027 3.950707 5.267041 23 O 3.619974 5.111459 3.970564 3.371966 4.983370 24 O 4.728527 5.822182 3.912598 3.154927 4.784964 25 O 3.740529 5.189608 4.963170 4.736735 5.945340 21 22 23 24 25 21 C 0.000000 22 C 2.269370 0.000000 23 O 1.398830 1.393842 0.000000 24 O 1.203422 3.413201 2.278774 0.000000 25 O 3.393286 1.180830 2.257875 4.477562 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615088 -0.902874 -0.895581 2 6 0 -1.650600 -1.417338 -0.116849 3 6 0 -1.515800 1.431065 0.221389 4 6 0 -2.438797 1.207577 -0.755483 5 1 0 -2.631473 -1.099255 -1.969026 6 1 0 -3.612853 -0.802441 -0.481727 7 1 0 -2.259836 1.587065 -1.761442 8 1 0 -3.490401 1.207764 -0.490287 9 6 0 1.072930 -0.663244 -1.264355 10 1 0 0.739248 -1.336715 -2.041862 11 6 0 1.079022 0.688086 -1.238129 12 1 0 0.697749 1.383692 -1.973625 13 1 0 -0.561829 1.876224 -0.038283 14 1 0 -0.745478 -1.725051 -0.628950 15 6 0 -1.620922 0.697549 1.491950 16 1 0 -0.844358 0.959884 2.213396 17 1 0 -2.599368 0.833156 1.960969 18 6 0 -1.526936 -1.002128 1.277382 19 1 0 -0.612453 -1.371348 1.749291 20 1 0 -2.374244 -1.338918 1.881897 21 6 0 1.828121 -1.136886 -0.076188 22 6 0 1.855293 1.132208 -0.053629 23 8 0 2.263294 -0.011237 0.631107 24 8 0 2.049461 -2.256480 0.305575 25 8 0 2.123740 2.220449 0.317893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0994767 0.6340429 0.5197164 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 794.7174309527 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.13D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999074 -0.035410 0.001201 0.024421 Ang= -4.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.825746218 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023876888 -0.036730425 0.003266832 2 6 0.019715466 0.006548493 -0.006764186 3 6 0.006799608 0.001468855 0.006212696 4 6 -0.018700442 0.028780707 -0.003203568 5 1 0.001536984 0.001983728 -0.000537183 6 1 -0.001125903 0.002442838 0.001144759 7 1 -0.000158431 0.000767055 -0.000265939 8 1 0.001763331 -0.005187528 0.000662399 9 6 0.001666677 0.015008019 -0.010196756 10 1 -0.001078128 0.000404530 0.001485835 11 6 0.003536482 -0.012528661 -0.006590626 12 1 0.000024412 0.000203820 0.000584237 13 1 0.002022046 -0.001582616 -0.000675327 14 1 0.004709665 -0.003635431 0.003105188 15 6 0.002530447 -0.004185308 -0.002639187 16 1 -0.000672561 0.001134064 0.000687833 17 1 -0.000263965 0.000103994 -0.000170727 18 6 0.000314695 0.006000067 0.009976249 19 1 -0.000527635 0.000913822 -0.000242102 20 1 0.000938527 -0.000834361 0.000298008 21 6 0.004202182 -0.002928160 0.005192244 22 6 -0.000448819 -0.032490333 -0.000656070 23 8 0.002341652 -0.004862903 -0.000380019 24 8 -0.004120803 0.004194580 -0.002397869 25 8 -0.001128599 0.035011155 0.002103279 ------------------------------------------------------------------- Cartesian Forces: Max 0.036730425 RMS 0.009599934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035085537 RMS 0.004218487 Search for a saddle point. Step number 55 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02593 -0.00083 0.00374 0.00569 0.00834 Eigenvalues --- 0.01124 0.01372 0.01418 0.01957 0.02078 Eigenvalues --- 0.02445 0.02777 0.03127 0.03193 0.03334 Eigenvalues --- 0.03720 0.03988 0.04148 0.04404 0.04601 Eigenvalues --- 0.04686 0.05123 0.05325 0.05403 0.05793 Eigenvalues --- 0.05834 0.06207 0.06345 0.06646 0.06793 Eigenvalues --- 0.07250 0.07442 0.08070 0.09386 0.09745 Eigenvalues --- 0.10256 0.10739 0.11093 0.13366 0.14678 Eigenvalues --- 0.15604 0.17773 0.18628 0.21363 0.22010 Eigenvalues --- 0.23908 0.25394 0.26089 0.26775 0.28033 Eigenvalues --- 0.28157 0.28353 0.28686 0.28937 0.29008 Eigenvalues --- 0.29198 0.29321 0.29348 0.29522 0.29610 Eigenvalues --- 0.30970 0.32193 0.34185 0.37759 0.42493 Eigenvalues --- 0.43999 0.64052 0.67633 4.63177 Eigenvectors required to have negative eigenvalues: R2 R9 D42 R5 D45 1 0.43340 0.26733 -0.25615 0.25175 -0.24222 D39 D9 D28 D29 D5 1 -0.20985 0.18090 -0.15682 -0.14032 -0.13972 RFO step: Lambda0=1.281261980D-02 Lambda=-1.13966568D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.951 Iteration 1 RMS(Cart)= 0.10309506 RMS(Int)= 0.00427791 Iteration 2 RMS(Cart)= 0.00545012 RMS(Int)= 0.00100644 Iteration 3 RMS(Cart)= 0.00001311 RMS(Int)= 0.00100638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53627 0.02675 0.00000 0.06354 0.06312 2.59939 R2 4.01081 0.02166 0.00000 -0.05497 -0.05468 3.95614 R3 2.06242 -0.00109 0.00000 -0.00136 -0.00136 2.06105 R4 2.05007 0.00140 0.00000 0.00101 0.00101 2.05108 R5 5.76383 0.00705 0.00000 -0.12746 -0.12757 5.63627 R6 2.04944 0.00046 0.00000 0.00293 0.00293 2.05238 R7 2.75898 0.00842 0.00000 0.02426 0.02495 2.78393 R8 2.57457 0.00963 0.00000 0.02391 0.02452 2.59910 R9 5.79851 0.00620 0.00000 -0.15915 -0.15931 5.63919 R10 2.04899 0.00043 0.00000 -0.00021 -0.00021 2.04878 R11 2.77952 0.00084 0.00000 -0.00080 -0.00127 2.77825 R12 2.05971 0.00040 0.00000 0.00169 0.00169 2.06140 R13 2.04946 0.00045 0.00000 0.00085 0.00085 2.05031 R14 2.04355 -0.00052 0.00000 0.00217 0.00217 2.04572 R15 2.55415 -0.00788 0.00000 -0.00388 -0.00418 2.54997 R16 2.80699 0.00106 0.00000 -0.01143 -0.01162 2.79536 R17 2.04422 -0.00020 0.00000 -0.00343 -0.00343 2.04079 R18 2.80475 0.00219 0.00000 0.00736 0.00770 2.81245 R19 2.06349 0.00024 0.00000 0.00172 0.00172 2.06521 R20 2.06640 -0.00001 0.00000 0.00352 0.00352 2.06993 R21 3.24228 -0.00224 0.00000 -0.07327 -0.07306 3.16923 R22 2.06603 -0.00047 0.00000 0.00208 0.00208 2.06812 R23 2.06733 0.00036 0.00000 0.00328 0.00328 2.07061 R24 2.64341 -0.00432 0.00000 0.00381 0.00345 2.64685 R25 2.27414 -0.00627 0.00000 0.00005 0.00005 2.27418 R26 2.63398 0.00188 0.00000 -0.00499 -0.00501 2.62897 R27 2.23144 0.03509 0.00000 0.00094 0.00094 2.23239 A1 1.85789 -0.00732 0.00000 0.00581 0.00332 1.86121 A2 2.10889 0.00096 0.00000 -0.02356 -0.02289 2.08600 A3 2.06585 0.00104 0.00000 0.00417 0.00374 2.06959 A4 1.81841 0.00279 0.00000 0.01643 0.01752 1.83593 A5 1.52994 0.00165 0.00000 0.01902 0.01995 1.54989 A6 1.95850 0.00000 0.00000 -0.00176 -0.00241 1.95609 A7 1.90564 0.00277 0.00000 -0.03125 -0.03291 1.87273 A8 2.02032 0.00203 0.00000 0.01368 0.01633 2.03664 A9 2.10127 0.00005 0.00000 0.00225 0.00052 2.10179 A10 0.54961 0.00191 0.00000 0.07957 0.08095 0.63056 A11 1.78578 -0.00239 0.00000 -0.02446 -0.02411 1.76167 A12 2.04983 -0.00097 0.00000 -0.00628 -0.00772 2.04211 A13 1.76413 0.00267 0.00000 -0.03289 -0.03331 1.73082 A14 2.08482 -0.00002 0.00000 0.01492 0.01592 2.10075 A15 2.08191 0.00249 0.00000 0.00277 0.00250 2.08442 A16 0.70975 -0.00028 0.00000 0.06588 0.06699 0.77674 A17 1.92897 -0.00311 0.00000 0.00343 0.00253 1.93150 A18 2.06519 -0.00206 0.00000 -0.00708 -0.00861 2.05659 A19 1.84078 -0.00119 0.00000 0.00707 0.00601 1.84679 A20 1.87436 0.00117 0.00000 0.02665 0.02712 1.90147 A21 1.50652 -0.00226 0.00000 0.00238 0.00290 1.50942 A22 2.08681 -0.00018 0.00000 -0.00774 -0.00812 2.07869 A23 2.07322 0.00120 0.00000 -0.00810 -0.00794 2.06528 A24 1.96582 0.00034 0.00000 -0.00598 -0.00636 1.95946 A25 1.41111 -0.00028 0.00000 0.03816 0.04059 1.45170 A26 1.81719 0.00089 0.00000 0.00444 0.00155 1.81875 A27 1.64507 -0.00204 0.00000 -0.01593 -0.01573 1.62934 A28 2.26269 0.00040 0.00000 -0.01379 -0.01488 2.24781 A29 2.13342 -0.00160 0.00000 -0.00628 -0.00652 2.12690 A30 1.87653 0.00137 0.00000 0.01470 0.01543 1.89195 A31 1.82090 0.00188 0.00000 0.02321 0.01968 1.84058 A32 1.44007 -0.00048 0.00000 -0.04715 -0.04640 1.39367 A33 1.56103 -0.00184 0.00000 0.05851 0.06113 1.62216 A34 2.24994 0.00156 0.00000 0.00911 0.00933 2.25927 A35 1.89338 -0.00071 0.00000 -0.01390 -0.01494 1.87844 A36 2.13476 -0.00082 0.00000 0.00219 0.00275 2.13752 A37 1.98241 -0.00092 0.00000 -0.00405 -0.00312 1.97929 A38 1.95262 -0.00133 0.00000 -0.01980 -0.01882 1.93380 A39 1.96285 0.00350 0.00000 0.00594 0.00178 1.96463 A40 1.89987 0.00031 0.00000 -0.00622 -0.00710 1.89278 A41 1.85632 -0.00180 0.00000 0.00754 0.00884 1.86516 A42 1.79826 0.00030 0.00000 0.01968 0.02123 1.81949 A43 1.97851 0.00037 0.00000 0.01052 0.00849 1.98700 A44 1.96818 -0.00004 0.00000 -0.01780 -0.01716 1.95101 A45 1.95469 0.00009 0.00000 0.00150 0.00168 1.95637 A46 1.90328 -0.00170 0.00000 0.01457 0.01484 1.91811 A47 1.76547 0.00149 0.00000 0.00768 0.00881 1.77428 A48 1.88111 -0.00013 0.00000 -0.01456 -0.01502 1.86609 A49 1.88181 0.00115 0.00000 -0.00511 -0.00553 1.87628 A50 2.27041 -0.00122 0.00000 0.00200 0.00219 2.27259 A51 2.13061 0.00009 0.00000 0.00342 0.00358 2.13419 A52 1.87515 0.00022 0.00000 0.00618 0.00660 1.88175 A53 2.27282 -0.00078 0.00000 -0.00774 -0.00796 2.26486 A54 2.13521 0.00056 0.00000 0.00154 0.00131 2.13652 A55 1.89725 -0.00202 0.00000 -0.00176 -0.00196 1.89529 D1 -1.12785 0.00138 0.00000 0.04133 0.04147 -1.08638 D2 -1.71126 -0.00151 0.00000 -0.03512 -0.03466 -1.74592 D3 0.92765 0.00052 0.00000 -0.01668 -0.01712 0.91053 D4 0.93657 -0.00037 0.00000 0.05269 0.05251 0.98908 D5 0.35316 -0.00327 0.00000 -0.02375 -0.02362 0.32954 D6 2.99207 -0.00123 0.00000 -0.00532 -0.00608 2.98599 D7 -2.80988 0.00326 0.00000 0.01383 0.01430 -2.79558 D8 2.88989 0.00037 0.00000 -0.06261 -0.06183 2.82807 D9 -0.75438 0.00240 0.00000 -0.04418 -0.04429 -0.79867 D10 -0.13817 -0.00043 0.00000 -0.08220 -0.08174 -0.21991 D11 2.10543 -0.00068 0.00000 -0.07107 -0.07087 2.03456 D12 -2.21289 -0.00095 0.00000 -0.07499 -0.07479 -2.28768 D13 -2.38514 0.00092 0.00000 -0.06711 -0.06670 -2.45184 D14 -0.14154 0.00067 0.00000 -0.05599 -0.05583 -0.19737 D15 1.82331 0.00040 0.00000 -0.05991 -0.05975 1.76357 D16 1.93750 0.00033 0.00000 -0.07115 -0.07092 1.86658 D17 -2.10208 0.00008 0.00000 -0.06003 -0.06005 -2.16214 D18 -0.13723 -0.00020 0.00000 -0.06395 -0.06397 -0.20119 D19 -1.18840 0.00147 0.00000 0.11601 0.11554 -1.07287 D20 1.05860 0.00182 0.00000 0.10914 0.10877 1.16737 D21 2.96563 0.00280 0.00000 0.12057 0.12054 3.08616 D22 0.70051 0.00059 0.00000 0.17881 0.17779 0.87830 D23 2.94751 0.00094 0.00000 0.17194 0.17102 3.11854 D24 -1.42864 0.00192 0.00000 0.18338 0.18279 -1.24585 D25 2.84976 0.00135 0.00000 0.14589 0.14579 2.99555 D26 -1.18642 0.00170 0.00000 0.13903 0.13902 -1.04740 D27 0.72061 0.00268 0.00000 0.15046 0.15079 0.87140 D28 -0.80798 -0.00346 0.00000 0.12633 0.12604 -0.68194 D29 -2.98146 -0.00143 0.00000 0.11256 0.11314 -2.86832 D30 1.17622 -0.00130 0.00000 0.14361 0.14373 1.31995 D31 1.30737 -0.00175 0.00000 0.06675 0.06479 1.37215 D32 -0.86612 0.00028 0.00000 0.05298 0.05189 -0.81422 D33 -2.99162 0.00041 0.00000 0.08404 0.08248 -2.90914 D34 1.82273 -0.00056 0.00000 0.15065 0.15032 1.97305 D35 -0.35076 0.00147 0.00000 0.13688 0.13743 -0.21333 D36 -2.47626 0.00161 0.00000 0.16793 0.16802 -2.30825 D37 1.29982 -0.00026 0.00000 0.04627 0.04554 1.34536 D38 -0.81032 -0.00071 0.00000 0.01018 0.00988 -0.80045 D39 2.94671 -0.00323 0.00000 0.05054 0.04982 2.99652 D40 1.98060 0.00115 0.00000 0.09877 0.09843 2.07903 D41 -0.12955 0.00070 0.00000 0.06269 0.06277 -0.06678 D42 -2.65570 -0.00182 0.00000 0.10304 0.10271 -2.55299 D43 -0.81708 0.00023 0.00000 0.06579 0.06630 -0.75079 D44 -2.92723 -0.00022 0.00000 0.02971 0.03064 -2.89659 D45 0.82980 -0.00274 0.00000 0.07007 0.07057 0.90038 D46 -1.32808 -0.00429 0.00000 0.11205 0.11190 -1.21617 D47 0.91183 -0.00273 0.00000 0.11180 0.11177 1.02360 D48 3.05360 -0.00321 0.00000 0.10903 0.10757 -3.12201 D49 2.81273 -0.00104 0.00000 0.08050 0.08154 2.89427 D50 -1.23055 0.00052 0.00000 0.08025 0.08140 -1.14915 D51 0.91122 0.00004 0.00000 0.07749 0.07721 0.98843 D52 0.89311 -0.00132 0.00000 0.09681 0.09605 0.98916 D53 3.13302 0.00025 0.00000 0.09656 0.09591 -3.05425 D54 -1.00839 -0.00023 0.00000 0.09379 0.09172 -0.91668 D55 -3.12494 0.00289 0.00000 0.05818 0.05706 -3.06788 D56 -0.96545 0.00154 0.00000 0.03102 0.03082 -0.93463 D57 1.04870 0.00330 0.00000 0.04674 0.04636 1.09506 D58 1.12611 0.00010 0.00000 0.09759 0.09778 1.22389 D59 -2.99758 -0.00126 0.00000 0.07043 0.07154 -2.92604 D60 -0.98343 0.00051 0.00000 0.08615 0.08708 -0.89635 D61 0.35671 0.00159 0.00000 0.02127 0.02097 0.37767 D62 2.51620 0.00024 0.00000 -0.00589 -0.00527 2.51092 D63 -1.75284 0.00200 0.00000 0.00983 0.01026 -1.74257 D64 0.10381 0.00036 0.00000 -0.10782 -0.10991 -0.00610 D65 -1.50030 -0.00098 0.00000 -0.06729 -0.06738 -1.56768 D66 1.74943 -0.00118 0.00000 -0.03966 -0.04048 1.70895 D67 1.67006 0.00082 0.00000 -0.05712 -0.05913 1.61094 D68 0.06595 -0.00052 0.00000 -0.01659 -0.01660 0.04936 D69 -2.96750 -0.00072 0.00000 0.01104 0.01031 -2.95720 D70 -1.62729 0.00185 0.00000 -0.09652 -0.09798 -1.72527 D71 3.05178 0.00052 0.00000 -0.05599 -0.05545 2.99634 D72 0.01833 0.00031 0.00000 -0.02836 -0.02854 -0.01021 D73 -1.85237 -0.00089 0.00000 0.03032 0.03314 -1.81923 D74 1.26058 -0.00023 0.00000 0.04301 0.04540 1.30599 D75 3.00208 0.00070 0.00000 -0.00491 -0.00502 2.99705 D76 -0.16816 0.00135 0.00000 0.00778 0.00724 -0.16091 D77 0.00219 -0.00043 0.00000 0.03195 0.03170 0.03388 D78 3.11514 0.00023 0.00000 0.04464 0.04397 -3.12408 D79 1.79858 0.00121 0.00000 0.05887 0.05609 1.85467 D80 -1.34054 0.00091 0.00000 0.06675 0.06440 -1.27615 D81 -0.03287 -0.00009 0.00000 0.01534 0.01586 -0.01701 D82 3.11119 -0.00039 0.00000 0.02322 0.02417 3.13536 D83 -3.07493 -0.00045 0.00000 0.04016 0.03987 -3.03506 D84 0.06913 -0.00076 0.00000 0.04804 0.04818 0.11731 D85 -0.21667 0.00075 0.00000 -0.13836 -0.13848 -0.35514 D86 1.99155 -0.00037 0.00000 -0.14245 -0.14293 1.84862 D87 -2.31221 -0.00045 0.00000 -0.14989 -0.15015 -2.46236 D88 -2.39710 0.00092 0.00000 -0.14245 -0.14202 -2.53912 D89 -0.18889 -0.00019 0.00000 -0.14654 -0.14647 -0.33536 D90 1.79054 -0.00028 0.00000 -0.15398 -0.15369 1.63684 D91 1.88882 0.00115 0.00000 -0.14687 -0.14696 1.74186 D92 -2.18615 0.00003 0.00000 -0.15096 -0.15141 -2.33757 D93 -0.20673 -0.00005 0.00000 -0.15840 -0.15864 -0.36536 D94 -0.02312 0.00039 0.00000 -0.02223 -0.02129 -0.04442 D95 -3.13885 -0.00018 0.00000 -0.03368 -0.03237 3.11197 D96 0.03387 -0.00022 0.00000 0.00549 0.00456 0.03843 D97 -3.10995 0.00005 0.00000 -0.00165 -0.00303 -3.11298 Item Value Threshold Converged? Maximum Force 0.035086 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.393665 0.001800 NO RMS Displacement 0.102878 0.001200 NO Predicted change in Energy=-5.852926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284526 -1.444644 0.281150 2 6 0 0.082497 -1.407955 0.429488 3 6 0 -0.837277 1.317663 0.396425 4 6 0 -1.915786 0.537906 0.049333 5 1 0 -1.719349 -1.983427 -0.561575 6 1 0 -1.901730 -1.513122 1.171332 7 1 0 -2.358501 0.655178 -0.940717 8 1 0 -2.659164 0.319757 0.808923 9 6 0 1.216843 -0.266906 -2.081902 10 1 0 0.757390 -1.137542 -2.532244 11 6 0 0.788797 1.012780 -2.087117 12 1 0 -0.115745 1.432044 -2.502188 13 1 0 -0.394990 1.994208 -0.326131 14 1 0 0.675102 -1.640706 -0.450396 15 6 0 -0.043488 0.965778 1.582817 16 1 0 0.742847 1.690099 1.809490 17 1 0 -0.685685 0.864108 2.464325 18 6 0 0.700061 -0.530570 1.438995 19 1 0 1.771808 -0.398423 1.261213 20 1 0 0.591992 -0.929959 2.453593 21 6 0 2.604385 -0.293077 -1.569848 22 6 0 1.893251 1.859582 -1.559758 23 8 0 2.954163 1.020850 -1.233566 24 8 0 3.359174 -1.218016 -1.417973 25 8 0 1.939705 3.029564 -1.403158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375537 0.000000 3 C 2.800653 2.876816 0.000000 4 C 2.093498 2.814965 1.375382 0.000000 5 H 1.090663 2.135422 3.548663 2.601714 0.000000 6 H 1.085382 2.120979 3.122000 2.337904 1.804832 7 H 2.656244 3.477420 2.130953 1.090847 2.741259 8 H 2.298104 3.262770 2.117840 1.084978 2.840101 9 C 3.637021 2.982585 3.587808 3.873403 3.725462 10 H 3.489830 3.049666 4.141026 4.076461 3.276171 11 C 3.993280 3.562600 2.984133 3.479180 4.194679 12 H 4.169934 4.086517 2.989256 3.248060 4.242991 13 H 3.603577 3.517623 1.084167 2.138834 4.198922 14 H 2.100891 1.086071 3.428752 3.421810 2.421408 15 C 3.007431 2.642091 1.470187 2.457671 4.013071 16 H 4.033940 3.455200 2.152267 3.390285 5.017884 17 H 3.233450 3.145303 2.122476 2.729788 4.281704 18 C 2.472796 1.473191 2.620367 3.148882 3.459280 19 H 3.375837 2.136514 3.240391 3.992958 4.245347 20 H 2.916458 2.141277 3.365494 3.771478 3.942504 21 C 4.458243 3.405910 4.278522 4.872805 4.750640 22 C 4.940153 4.232343 3.402368 4.341056 5.368051 23 O 5.132203 4.112336 4.137630 5.059196 5.596336 24 O 4.949982 3.766404 5.227992 5.749909 5.206791 25 O 5.766376 5.147756 3.725685 4.814863 6.263148 6 7 8 9 10 6 H 0.000000 7 H 3.061195 0.000000 8 H 2.016059 1.806695 0.000000 9 C 4.675691 3.864664 4.870778 0.000000 10 H 4.574763 3.931359 4.995994 1.082549 0.000000 11 C 4.923069 3.368620 4.555850 1.349387 2.196135 12 H 5.035722 2.841069 4.320836 2.199742 2.714045 13 H 4.100491 2.454811 3.036218 3.285327 4.000347 14 H 3.047350 3.835916 4.067755 2.200595 2.143370 15 C 3.125272 3.438602 2.803215 4.066707 4.690318 16 H 4.202578 4.272360 3.801664 4.381492 5.181353 17 H 2.966786 3.799510 2.632735 5.056380 5.572680 18 C 2.793988 4.052632 3.521994 3.568374 4.017765 19 H 3.839988 4.797710 4.511525 3.391415 3.995705 20 H 2.864075 4.768586 3.851850 4.626098 4.992896 21 C 5.413655 5.091683 5.808535 1.479242 2.247381 22 C 5.765056 4.462197 5.357816 2.291749 3.349427 23 O 5.981994 5.333280 6.014377 2.322988 3.342310 24 O 5.871005 6.035598 6.598803 2.436184 2.831493 25 O 6.482332 4.932154 5.778058 3.442374 4.476324 11 12 13 14 15 11 C 0.000000 12 H 1.079937 0.000000 13 H 2.337868 2.264781 0.000000 14 H 3.119738 3.778503 3.791192 0.000000 15 C 3.763419 4.112164 2.196657 3.382911 0.000000 16 H 3.955302 4.403901 2.438858 4.025660 1.092861 17 H 4.786629 5.031266 3.024611 4.076939 1.095358 18 C 3.850099 4.477758 3.269451 2.191534 1.677083 19 H 3.764188 4.590932 3.597132 2.382359 2.293419 20 H 4.942773 5.535315 4.153522 2.990856 2.180803 21 C 2.295471 3.353269 3.971745 2.606034 4.305258 22 C 1.488287 2.259874 2.603076 3.868667 3.798108 23 O 2.327535 3.347061 3.603843 3.590453 4.113509 24 O 3.468578 4.502599 5.060064 2.884287 5.035058 25 O 2.420704 2.825741 2.771777 4.931369 4.136220 16 17 18 19 20 16 H 0.000000 17 H 1.775323 0.000000 18 C 2.251770 2.217367 0.000000 19 H 2.391923 3.013425 1.094400 0.000000 20 H 2.702282 2.202555 1.095719 1.759620 0.000000 21 C 4.337999 5.332747 3.568752 2.952828 4.543503 22 C 3.564265 4.882123 4.016099 3.615414 5.057845 23 O 3.820733 5.191094 3.824979 3.104227 4.793813 24 O 5.071372 5.980665 3.963045 3.220171 4.767525 25 O 3.680726 5.151630 4.721134 4.344900 5.689348 21 22 23 24 25 21 C 0.000000 22 C 2.267102 0.000000 23 O 1.400655 1.391189 0.000000 24 O 1.203447 3.411838 2.282666 0.000000 25 O 3.392569 1.181330 2.256727 4.478509 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550305 -1.100465 -0.753045 2 6 0 -1.523413 -1.469591 0.084417 3 6 0 -1.606172 1.405972 0.065517 4 6 0 -2.466645 0.984587 -0.921244 5 1 0 -2.565931 -1.469576 -1.779231 6 1 0 -3.548943 -1.004209 -0.338904 7 1 0 -2.254376 1.248027 -1.958302 8 1 0 -3.530494 0.977637 -0.708279 9 6 0 1.028049 -0.657199 -1.229308 10 1 0 0.700502 -1.344781 -1.998630 11 6 0 0.986611 0.691551 -1.227590 12 1 0 0.584199 1.366601 -1.968290 13 1 0 -0.697242 1.938554 -0.190647 14 1 0 -0.620785 -1.846761 -0.387341 15 6 0 -1.698357 0.811057 1.406795 16 1 0 -1.020058 1.267774 2.131824 17 1 0 -2.720134 0.883109 1.794854 18 6 0 -1.372572 -0.834077 1.404895 19 1 0 -0.382621 -1.018276 1.833588 20 1 0 -2.107298 -1.206134 2.127634 21 6 0 1.858034 -1.100321 -0.087851 22 6 0 1.785193 1.165491 -0.064557 23 8 0 2.263586 0.045592 0.608028 24 8 0 2.165264 -2.209039 0.265191 25 8 0 2.011232 2.266697 0.298474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1068942 0.6448021 0.5272780 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 797.7291487725 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.12D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999283 0.031991 -0.004056 -0.019831 Ang= 4.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.823620245 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0089 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 0.007226812 -0.031649527 0.006048858 2 6 -0.004940773 0.005613931 -0.004788428 3 6 0.000793293 0.002216255 0.002814710 4 6 -0.011648289 0.028802783 -0.002561609 5 1 0.000951459 0.001409899 -0.000708202 6 1 0.000628797 0.002869839 0.001051069 7 1 -0.000133195 0.001200457 0.000076668 8 1 0.002021346 -0.005360709 0.000845695 9 6 -0.001898535 0.007450926 -0.013414807 10 1 -0.000589815 0.000305081 0.002209052 11 6 0.008307822 -0.008135489 -0.004469513 12 1 -0.000781034 0.000045558 0.000505014 13 1 0.001892559 -0.002494157 -0.001785036 14 1 0.001699996 -0.003094695 0.003440659 15 6 -0.001174700 -0.000641199 0.000173770 16 1 -0.000661115 0.000398831 0.000318860 17 1 0.000480439 -0.000662786 0.000025022 18 6 -0.000927992 -0.000854729 0.006388301 19 1 -0.000847942 0.000735161 -0.000336873 20 1 0.000627364 -0.000480793 -0.000266226 21 6 0.004437632 -0.001692009 0.004420367 22 6 -0.006897491 -0.030443206 -0.002989076 23 8 0.003192172 -0.005692861 -0.000479246 24 8 -0.003691446 0.004639127 -0.000931901 25 8 0.001932635 0.035514311 0.004412872 ------------------------------------------------------------------- Cartesian Forces: Max 0.035514311 RMS 0.008227534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035831640 RMS 0.003434649 Search for a saddle point. Step number 56 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03039 -0.00151 0.00388 0.00727 0.00822 Eigenvalues --- 0.01115 0.01371 0.01491 0.01927 0.02040 Eigenvalues --- 0.02401 0.02795 0.03178 0.03221 0.03338 Eigenvalues --- 0.03730 0.04002 0.04190 0.04403 0.04598 Eigenvalues --- 0.04675 0.05099 0.05356 0.05456 0.05827 Eigenvalues --- 0.05850 0.06237 0.06362 0.06658 0.06819 Eigenvalues --- 0.07302 0.07445 0.08100 0.09404 0.09759 Eigenvalues --- 0.10276 0.10821 0.11107 0.13355 0.14677 Eigenvalues --- 0.15556 0.17831 0.18612 0.21375 0.21912 Eigenvalues --- 0.23911 0.25366 0.25918 0.26831 0.28033 Eigenvalues --- 0.28156 0.28345 0.28689 0.28943 0.29006 Eigenvalues --- 0.29200 0.29336 0.29348 0.29500 0.29594 Eigenvalues --- 0.30896 0.32211 0.34237 0.38115 0.42564 Eigenvalues --- 0.44140 0.64060 0.70973 4.63917 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D17 1 0.45527 -0.27770 -0.24493 -0.16869 0.16443 D14 A21 D62 D4 D24 1 0.16100 -0.15575 -0.15440 -0.15419 0.14736 RFO step: Lambda0=8.933676695D-03 Lambda=-1.12722922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.08269621 RMS(Int)= 0.00338271 Iteration 2 RMS(Cart)= 0.00384865 RMS(Int)= 0.00104625 Iteration 3 RMS(Cart)= 0.00000889 RMS(Int)= 0.00104620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59939 -0.00274 0.00000 -0.04291 -0.04250 2.55689 R2 3.95614 0.02150 0.00000 -0.02748 -0.02760 3.92854 R3 2.06105 -0.00053 0.00000 -0.00140 -0.00140 2.05965 R4 2.05108 0.00033 0.00000 0.00301 0.00301 2.05408 R5 5.63627 0.00773 0.00000 0.11153 0.11145 5.74772 R6 2.05238 -0.00120 0.00000 -0.00005 -0.00005 2.05232 R7 2.78393 0.00287 0.00000 -0.01733 -0.01815 2.76578 R8 2.59910 0.00010 0.00000 -0.00568 -0.00597 2.59313 R9 5.63919 0.00491 0.00000 0.12986 0.13010 5.76929 R10 2.04878 0.00041 0.00000 0.00303 0.00303 2.05181 R11 2.77825 0.00124 0.00000 -0.01298 -0.01231 2.76594 R12 2.06140 0.00012 0.00000 0.00222 0.00222 2.06363 R13 2.05031 0.00028 0.00000 0.00256 0.00256 2.05287 R14 2.04572 -0.00091 0.00000 -0.00109 -0.00109 2.04463 R15 2.54997 -0.00399 0.00000 0.01151 0.01198 2.56195 R16 2.79536 0.00195 0.00000 0.01036 0.01048 2.80584 R17 2.04079 0.00048 0.00000 0.00224 0.00224 2.04303 R18 2.81245 0.00073 0.00000 -0.01444 -0.01455 2.79791 R19 2.06521 -0.00015 0.00000 -0.00048 -0.00048 2.06472 R20 2.06993 -0.00020 0.00000 -0.00225 -0.00225 2.06768 R21 3.16923 0.00070 0.00000 0.07832 0.07786 3.24709 R22 2.06812 -0.00069 0.00000 -0.00195 -0.00195 2.06616 R23 2.07061 -0.00013 0.00000 -0.00153 -0.00153 2.06907 R24 2.64685 -0.00344 0.00000 0.00326 0.00332 2.65017 R25 2.27418 -0.00600 0.00000 0.00052 0.00052 2.27471 R26 2.62897 0.00356 0.00000 0.00157 0.00149 2.63045 R27 2.23239 0.03583 0.00000 0.00296 0.00296 2.23535 A1 1.86121 -0.00254 0.00000 0.00575 0.00260 1.86381 A2 2.08600 0.00036 0.00000 0.03052 0.03103 2.11702 A3 2.06959 0.00006 0.00000 -0.03118 -0.03075 2.03885 A4 1.83593 0.00074 0.00000 -0.00740 -0.00667 1.82926 A5 1.54989 0.00002 0.00000 -0.00711 -0.00574 1.54416 A6 1.95609 0.00080 0.00000 0.00166 0.00138 1.95747 A7 1.87273 0.00173 0.00000 0.05457 0.05523 1.92796 A8 2.03664 0.00113 0.00000 0.03508 0.03044 2.06709 A9 2.10179 -0.00001 0.00000 -0.01793 -0.01805 2.08374 A10 0.63056 0.00159 0.00000 0.07662 0.07705 0.70761 A11 1.76167 -0.00100 0.00000 -0.02579 -0.02729 1.73438 A12 2.04211 -0.00004 0.00000 0.02591 0.02619 2.06830 A13 1.73082 0.00117 0.00000 -0.00025 -0.00012 1.73070 A14 2.10075 -0.00023 0.00000 -0.02398 -0.02928 2.07147 A15 2.08442 -0.00005 0.00000 0.00849 0.00675 2.09116 A16 0.77674 -0.00042 0.00000 -0.12151 -0.12200 0.65474 A17 1.93150 -0.00071 0.00000 -0.01738 -0.01755 1.91395 A18 2.05659 0.00036 0.00000 -0.02627 -0.02957 2.02702 A19 1.84679 -0.00218 0.00000 -0.00007 -0.00272 1.84406 A20 1.90147 0.00124 0.00000 0.01874 0.01878 1.92026 A21 1.50942 -0.00143 0.00000 0.00574 0.00766 1.51708 A22 2.07869 0.00015 0.00000 -0.02922 -0.02820 2.05049 A23 2.06528 0.00116 0.00000 0.02354 0.02342 2.08870 A24 1.95946 0.00026 0.00000 -0.00513 -0.00559 1.95387 A25 1.45170 -0.00037 0.00000 0.02965 0.03020 1.48189 A26 1.81875 0.00084 0.00000 -0.01650 -0.01926 1.79948 A27 1.62934 -0.00172 0.00000 -0.02678 -0.02547 1.60387 A28 2.24781 0.00114 0.00000 0.00987 0.01008 2.25789 A29 2.12690 -0.00037 0.00000 0.00895 0.00915 2.13605 A30 1.89195 -0.00055 0.00000 -0.01678 -0.01719 1.87477 A31 1.84058 0.00094 0.00000 0.00359 0.00106 1.84165 A32 1.39367 -0.00002 0.00000 -0.05232 -0.05111 1.34257 A33 1.62216 -0.00206 0.00000 0.04429 0.04413 1.66630 A34 2.25927 0.00015 0.00000 -0.01477 -0.01570 2.24356 A35 1.87844 0.00120 0.00000 0.01601 0.01625 1.89469 A36 2.13752 -0.00125 0.00000 0.00048 0.00109 2.13861 A37 1.97929 -0.00073 0.00000 0.00980 0.00939 1.98868 A38 1.93380 0.00022 0.00000 0.02999 0.02990 1.96370 A39 1.96463 0.00136 0.00000 -0.02676 -0.02797 1.93666 A40 1.89278 0.00007 0.00000 0.01444 0.01372 1.90650 A41 1.86516 -0.00071 0.00000 -0.01690 -0.01659 1.84857 A42 1.81949 -0.00023 0.00000 -0.01260 -0.01176 1.80773 A43 1.98700 0.00124 0.00000 -0.01187 -0.01435 1.97266 A44 1.95101 -0.00005 0.00000 0.02105 0.02170 1.97271 A45 1.95637 -0.00051 0.00000 0.00622 0.00615 1.96252 A46 1.91811 -0.00198 0.00000 -0.00148 -0.00090 1.91722 A47 1.77428 0.00115 0.00000 -0.03198 -0.03088 1.74340 A48 1.86609 0.00016 0.00000 0.01504 0.01439 1.88048 A49 1.87628 0.00138 0.00000 0.00380 0.00379 1.88008 A50 2.27259 -0.00067 0.00000 -0.00077 -0.00084 2.27176 A51 2.13419 -0.00071 0.00000 -0.00332 -0.00343 2.13077 A52 1.88175 -0.00104 0.00000 -0.00434 -0.00468 1.87708 A53 2.26486 0.00093 0.00000 -0.00048 -0.00040 2.26446 A54 2.13652 0.00012 0.00000 0.00460 0.00465 2.14117 A55 1.89529 -0.00097 0.00000 0.00296 0.00279 1.89808 D1 -1.08638 0.00076 0.00000 0.07692 0.07909 -1.00729 D2 -1.74592 -0.00159 0.00000 -0.02744 -0.02791 -1.77383 D3 0.91053 0.00081 0.00000 0.07514 0.07508 0.98561 D4 0.98908 -0.00009 0.00000 0.09178 0.09324 1.08232 D5 0.32954 -0.00245 0.00000 -0.01259 -0.01376 0.31578 D6 2.98599 -0.00005 0.00000 0.08999 0.08922 3.07522 D7 -2.79558 0.00222 0.00000 0.09382 0.09586 -2.69972 D8 2.82807 -0.00013 0.00000 -0.01054 -0.01114 2.81693 D9 -0.79867 0.00227 0.00000 0.09204 0.09184 -0.70682 D10 -0.21991 0.00008 0.00000 -0.13455 -0.13483 -0.35473 D11 2.03456 -0.00040 0.00000 -0.15870 -0.15958 1.87498 D12 -2.28768 -0.00053 0.00000 -0.16075 -0.16123 -2.44891 D13 -2.45184 0.00069 0.00000 -0.16989 -0.16949 -2.62133 D14 -0.19737 0.00020 0.00000 -0.19404 -0.19424 -0.39161 D15 1.76357 0.00007 0.00000 -0.19609 -0.19589 1.56768 D16 1.86658 -0.00022 0.00000 -0.16892 -0.16874 1.69785 D17 -2.16214 -0.00070 0.00000 -0.19307 -0.19349 -2.35563 D18 -0.20119 -0.00083 0.00000 -0.19512 -0.19514 -0.39633 D19 -1.07287 0.00095 0.00000 0.05530 0.05395 -1.01891 D20 1.16737 0.00209 0.00000 0.07146 0.07004 1.23741 D21 3.08616 0.00114 0.00000 0.04364 0.04269 3.12885 D22 0.87830 0.00022 0.00000 0.02528 0.02648 0.90479 D23 3.11854 0.00136 0.00000 0.04144 0.04257 -3.12207 D24 -1.24585 0.00041 0.00000 0.01362 0.01522 -1.23063 D25 2.99555 0.00067 0.00000 0.06376 0.06379 3.05934 D26 -1.04740 0.00181 0.00000 0.07993 0.07988 -0.96752 D27 0.87140 0.00087 0.00000 0.05211 0.05252 0.92392 D28 -0.68194 -0.00322 0.00000 0.03780 0.03764 -0.64430 D29 -2.86832 -0.00149 0.00000 0.03197 0.03264 -2.83568 D30 1.31995 -0.00130 0.00000 -0.00641 -0.00640 1.31355 D31 1.37215 -0.00179 0.00000 0.07813 0.07754 1.44970 D32 -0.81422 -0.00006 0.00000 0.07231 0.07254 -0.74168 D33 -2.90914 0.00013 0.00000 0.03393 0.03350 -2.87564 D34 1.97305 -0.00051 0.00000 0.14309 0.14183 2.11487 D35 -0.21333 0.00122 0.00000 0.13726 0.13682 -0.07651 D36 -2.30825 0.00142 0.00000 0.09888 0.09778 -2.21046 D37 1.34536 -0.00067 0.00000 0.05448 0.05199 1.39735 D38 -0.80045 -0.00059 0.00000 0.04982 0.04866 -0.75178 D39 2.99652 -0.00320 0.00000 0.06894 0.06729 3.06381 D40 2.07903 -0.00028 0.00000 -0.08522 -0.08574 1.99329 D41 -0.06678 -0.00020 0.00000 -0.08988 -0.08906 -0.15584 D42 -2.55299 -0.00281 0.00000 -0.07077 -0.07043 -2.62343 D43 -0.75079 -0.00062 0.00000 0.07217 0.07072 -0.68007 D44 -2.89659 -0.00054 0.00000 0.06751 0.06739 -2.82920 D45 0.90038 -0.00315 0.00000 0.08663 0.08602 0.98640 D46 -1.21617 -0.00130 0.00000 0.12068 0.12232 -1.09385 D47 1.02360 -0.00116 0.00000 0.09428 0.09616 1.11976 D48 -3.12201 -0.00206 0.00000 0.08959 0.09079 -3.03122 D49 2.89427 0.00014 0.00000 0.09553 0.09524 2.98950 D50 -1.14915 0.00029 0.00000 0.06913 0.06908 -1.08007 D51 0.98843 -0.00062 0.00000 0.06444 0.06371 1.05214 D52 0.98916 -0.00102 0.00000 0.12216 0.12185 1.11101 D53 -3.05425 -0.00088 0.00000 0.09576 0.09569 -2.95856 D54 -0.91668 -0.00178 0.00000 0.09107 0.09032 -0.82635 D55 -3.06788 0.00110 0.00000 -0.01811 -0.01862 -3.08650 D56 -0.93463 0.00083 0.00000 0.03037 0.03056 -0.90407 D57 1.09506 0.00155 0.00000 0.01729 0.01712 1.11218 D58 1.22389 0.00015 0.00000 -0.00975 -0.00911 1.21478 D59 -2.92604 -0.00012 0.00000 0.03873 0.04007 -2.88597 D60 -0.89635 0.00059 0.00000 0.02564 0.02663 -0.86972 D61 0.37767 0.00087 0.00000 0.13514 0.13416 0.51183 D62 2.51092 0.00061 0.00000 0.18362 0.18334 2.69426 D63 -1.74257 0.00132 0.00000 0.17053 0.16990 -1.57267 D64 -0.00610 -0.00008 0.00000 -0.09595 -0.09429 -0.10039 D65 -1.56768 -0.00086 0.00000 -0.02572 -0.02442 -1.59211 D66 1.70895 -0.00160 0.00000 -0.04078 -0.03962 1.66933 D67 1.61094 0.00045 0.00000 -0.06755 -0.06741 1.54353 D68 0.04936 -0.00033 0.00000 0.00268 0.00245 0.05181 D69 -2.95720 -0.00107 0.00000 -0.01239 -0.01275 -2.96994 D70 -1.72527 0.00167 0.00000 -0.05527 -0.05473 -1.78000 D71 2.99634 0.00088 0.00000 0.01496 0.01514 3.01147 D72 -0.01021 0.00014 0.00000 -0.00010 -0.00006 -0.01028 D73 -1.81923 -0.00054 0.00000 0.00907 0.01044 -1.80879 D74 1.30599 -0.00034 0.00000 -0.01125 -0.01007 1.29592 D75 2.99705 0.00095 0.00000 -0.00922 -0.00914 2.98791 D76 -0.16091 0.00115 0.00000 -0.02954 -0.02965 -0.19057 D77 0.03388 -0.00036 0.00000 -0.02089 -0.02116 0.01273 D78 -3.12408 -0.00016 0.00000 -0.04120 -0.04167 3.11743 D79 1.85467 0.00069 0.00000 0.04294 0.04171 1.89638 D80 -1.27615 0.00025 0.00000 0.06528 0.06424 -1.21190 D81 -0.01701 0.00022 0.00000 0.02125 0.02142 0.00441 D82 3.13536 -0.00021 0.00000 0.04359 0.04395 -3.10387 D83 -3.03506 -0.00057 0.00000 0.00903 0.00902 -3.02604 D84 0.11731 -0.00100 0.00000 0.03137 0.03155 0.14886 D85 -0.35514 -0.00006 0.00000 -0.09024 -0.08983 -0.44497 D86 1.84862 -0.00078 0.00000 -0.07243 -0.07266 1.77597 D87 -2.46236 -0.00080 0.00000 -0.07139 -0.07145 -2.53381 D88 -2.53912 0.00047 0.00000 -0.07274 -0.07242 -2.61154 D89 -0.33536 -0.00025 0.00000 -0.05493 -0.05525 -0.39061 D90 1.63684 -0.00027 0.00000 -0.05389 -0.05404 1.58280 D91 1.74186 0.00079 0.00000 -0.07624 -0.07584 1.66601 D92 -2.33757 0.00007 0.00000 -0.05843 -0.05867 -2.39624 D93 -0.36536 0.00005 0.00000 -0.05739 -0.05746 -0.42283 D94 -0.04442 0.00053 0.00000 0.03396 0.03448 -0.00994 D95 3.11197 0.00036 0.00000 0.05228 0.05295 -3.11827 D96 0.03843 -0.00048 0.00000 -0.03432 -0.03463 0.00379 D97 -3.11298 -0.00008 0.00000 -0.05469 -0.05525 3.11496 Item Value Threshold Converged? Maximum Force 0.035832 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.346918 0.001800 NO RMS Displacement 0.082942 0.001200 NO Predicted change in Energy=-2.574877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267781 -1.449171 0.369415 2 6 0 0.082529 -1.387962 0.429821 3 6 0 -0.914670 1.311028 0.403831 4 6 0 -1.941515 0.486067 0.019081 5 1 0 -1.773984 -2.059959 -0.377994 6 1 0 -1.802236 -1.432814 1.315776 7 1 0 -2.302693 0.576132 -1.007541 8 1 0 -2.746747 0.269107 0.715244 9 6 0 1.210573 -0.225819 -2.144676 10 1 0 0.705492 -1.052888 -2.625836 11 6 0 0.850371 1.079396 -2.076422 12 1 0 -0.044644 1.552042 -2.456397 13 1 0 -0.411135 1.904339 -0.353357 14 1 0 0.653885 -1.704620 -0.437802 15 6 0 -0.131169 0.989532 1.597608 16 1 0 0.625293 1.737677 1.846264 17 1 0 -0.759577 0.807058 2.474540 18 6 0 0.718353 -0.490283 1.395218 19 1 0 1.767549 -0.287401 1.163972 20 1 0 0.670814 -0.875928 2.418858 21 6 0 2.602902 -0.329609 -1.639464 22 6 0 1.982557 1.852028 -1.516655 23 8 0 3.018257 0.956596 -1.265413 24 8 0 3.308748 -1.294839 -1.501398 25 8 0 2.060601 3.005459 -1.266163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353046 0.000000 3 C 2.782907 2.877435 0.000000 4 C 2.078893 2.788807 1.372225 0.000000 5 H 1.089919 2.133258 3.565561 2.582245 0.000000 6 H 1.086973 2.083091 3.024580 2.320112 1.806369 7 H 2.658740 3.407779 2.111552 1.092023 2.761311 8 H 2.293342 3.291223 2.130513 1.086330 2.750634 9 C 3.736239 3.041561 3.656972 3.888995 3.923368 10 H 3.608653 3.136463 4.170361 4.046062 3.494966 11 C 4.106377 3.599818 3.052979 3.540875 4.430288 12 H 4.299832 4.121899 2.999323 3.295817 4.511866 13 H 3.535855 3.419988 1.085771 2.119497 4.192091 14 H 2.099917 1.086043 3.501834 3.426945 2.454463 15 C 2.957637 2.657418 1.463673 2.454093 3.987636 16 H 3.990089 3.474266 2.152703 3.390225 5.012574 17 H 3.127362 3.115787 2.136791 2.743955 4.169623 18 C 2.432379 1.463588 2.625706 3.149906 3.438009 19 H 3.345783 2.142313 3.213579 3.958053 4.249951 20 H 2.878711 2.136475 3.369995 3.799765 3.898890 21 C 4.502355 3.428459 4.386349 4.905897 4.872633 22 C 5.001987 4.230415 3.517794 4.429749 5.541823 23 O 5.179816 4.121804 4.287180 5.144964 5.731727 24 O 4.946553 3.761219 5.315798 5.748804 5.261332 25 O 5.796289 5.107962 3.809490 4.900624 6.414932 6 7 8 9 10 6 H 0.000000 7 H 3.111932 0.000000 8 H 2.036977 1.805391 0.000000 9 C 4.744321 3.778788 4.907594 0.000000 10 H 4.687148 3.784410 4.982815 1.081972 0.000000 11 C 4.985432 3.367134 4.624849 1.355725 2.206690 12 H 5.121307 2.854885 4.359655 2.198529 2.716078 13 H 3.982180 2.402099 3.044828 3.221232 3.893098 14 H 3.030090 3.777272 4.097488 2.325978 2.283618 15 C 2.956290 3.416609 2.852864 4.157167 4.765392 16 H 4.028191 4.250469 3.847929 4.486142 5.271941 17 H 2.728899 3.815681 2.708018 5.126937 5.623136 18 C 2.692219 4.004648 3.611919 3.583723 4.060242 19 H 3.752117 4.693402 4.570550 3.355766 4.009561 20 H 2.764577 4.763447 3.986619 4.641101 5.047916 21 C 5.418095 5.028375 5.875530 1.484787 2.257483 22 C 5.756519 4.500053 5.463820 2.303871 3.361505 23 O 5.967325 5.340763 6.134404 2.332152 3.352262 24 O 5.837608 5.935714 6.635394 2.441096 2.846022 25 O 6.425432 5.000685 5.875729 3.454778 4.489455 11 12 13 14 15 11 C 0.000000 12 H 1.081123 0.000000 13 H 2.289297 2.163609 0.000000 14 H 3.236422 3.894678 3.763772 0.000000 15 C 3.803945 4.093758 2.172905 3.466649 0.000000 16 H 3.983900 4.358459 2.437271 4.131245 1.092605 17 H 4.835014 5.037883 3.053267 4.097333 1.094168 18 C 3.812296 4.425855 3.172928 2.199712 1.718284 19 H 3.634488 4.446871 3.442772 2.411314 2.328890 20 H 4.905413 5.493180 4.072551 2.974478 2.190335 21 C 2.290762 3.349252 3.965982 2.670827 4.437782 22 C 1.480590 2.254473 2.661909 3.947029 3.861395 23 O 2.317875 3.339814 3.672981 3.654759 4.256390 24 O 3.465727 4.501332 5.038876 2.889197 5.162869 25 O 2.414725 2.821548 2.855724 4.984965 4.131465 16 17 18 19 20 16 H 0.000000 17 H 1.782877 0.000000 18 C 2.275062 2.243280 0.000000 19 H 2.423059 3.049885 1.093366 0.000000 20 H 2.675980 2.209425 1.094907 1.767465 0.000000 21 C 4.509424 5.433536 3.575841 2.925551 4.527848 22 C 3.628286 4.953877 3.945078 3.436444 4.964945 23 O 4.002361 5.318048 3.802890 3.002284 4.737350 24 O 5.253944 6.064431 3.968355 3.239510 4.743690 25 O 3.654392 5.174866 4.593995 4.102969 5.529561 21 22 23 24 25 21 C 0.000000 22 C 2.271442 0.000000 23 O 1.402411 1.391975 0.000000 24 O 1.203723 3.414936 2.282331 0.000000 25 O 3.399429 1.182894 2.261623 4.483945 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569987 -1.192139 -0.600519 2 6 0 -1.494940 -1.463529 0.174952 3 6 0 -1.708740 1.396884 -0.052992 4 6 0 -2.509228 0.843046 -1.020196 5 1 0 -2.704850 -1.672495 -1.569536 6 1 0 -3.515016 -1.028846 -0.088889 7 1 0 -2.223749 1.001567 -2.062256 8 1 0 -3.587758 0.842466 -0.890248 9 6 0 1.071251 -0.658210 -1.245338 10 1 0 0.745820 -1.343922 -2.016414 11 6 0 1.022798 0.696464 -1.222947 12 1 0 0.605697 1.367962 -1.960473 13 1 0 -0.760638 1.835303 -0.349285 14 1 0 -0.627454 -1.925597 -0.287056 15 6 0 -1.792603 0.913152 1.325887 16 1 0 -1.153757 1.456648 2.026082 17 1 0 -2.818773 0.905636 1.705524 18 6 0 -1.311959 -0.733247 1.430060 19 1 0 -0.291781 -0.798322 1.817941 20 1 0 -1.990760 -1.077882 2.217001 21 6 0 1.902705 -1.092256 -0.094304 22 6 0 1.802150 1.176689 -0.059272 23 8 0 2.312460 0.058669 0.594340 24 8 0 2.192190 -2.198816 0.280761 25 8 0 1.977141 2.279692 0.330602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1127844 0.6315998 0.5179653 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 795.2764294628 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 0.020086 0.000583 -0.007130 Ang= 2.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.823251400 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0089 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 -0.013080482 -0.031866871 0.009197737 2 6 0.015201639 0.000611497 -0.004567545 3 6 0.007627270 0.000236762 0.002672874 4 6 -0.018247837 0.027809134 -0.007017665 5 1 0.001535794 0.001586936 -0.001855641 6 1 -0.000959667 0.002744451 -0.000482253 7 1 -0.001050006 -0.000498388 0.000279715 8 1 0.002718808 -0.004513634 0.001155165 9 6 0.002357945 0.017898903 -0.008769718 10 1 -0.001023451 -0.000039449 0.002994855 11 6 0.001753551 -0.016845021 -0.010149381 12 1 0.000000796 0.000288046 0.000603192 13 1 0.000653129 -0.000277527 0.000258501 14 1 0.001915952 -0.000139776 0.001108724 15 6 0.003518193 -0.005252144 -0.000083260 16 1 -0.000755472 0.000170307 0.000925604 17 1 -0.000028980 0.000250776 -0.000211400 18 6 -0.003261419 0.008130451 0.008390584 19 1 -0.000420035 0.000346036 -0.000124925 20 1 0.001256964 -0.000483495 -0.000146803 21 6 0.002843422 -0.003561589 0.005092033 22 6 -0.005218262 -0.028158303 -0.002066780 23 8 0.002646132 -0.005788961 -0.000290573 24 8 -0.003580545 0.005707394 -0.002234087 25 8 0.003596559 0.031644463 0.005321045 ------------------------------------------------------------------- Cartesian Forces: Max 0.031866871 RMS 0.008791029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032222587 RMS 0.003692112 Search for a saddle point. Step number 57 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 46 47 49 52 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01323 -0.00565 0.00088 0.00417 0.00888 Eigenvalues --- 0.00993 0.01174 0.01430 0.01562 0.01916 Eigenvalues --- 0.02407 0.02815 0.03028 0.03285 0.03288 Eigenvalues --- 0.03635 0.03985 0.04059 0.04382 0.04518 Eigenvalues --- 0.04669 0.05057 0.05334 0.05458 0.05799 Eigenvalues --- 0.05830 0.06183 0.06382 0.06594 0.06799 Eigenvalues --- 0.07255 0.07454 0.08083 0.09429 0.09768 Eigenvalues --- 0.10331 0.10794 0.11061 0.13349 0.14621 Eigenvalues --- 0.15262 0.17825 0.18302 0.21021 0.21463 Eigenvalues --- 0.23910 0.25229 0.25674 0.26674 0.28034 Eigenvalues --- 0.28152 0.28333 0.28695 0.28937 0.29006 Eigenvalues --- 0.29194 0.29340 0.29370 0.29466 0.29575 Eigenvalues --- 0.31004 0.32176 0.34183 0.39096 0.42622 Eigenvalues --- 0.44160 0.64070 0.78202 4.64026 Eigenvectors required to have negative eigenvalues: R2 D5 D22 D36 D2 1 0.24743 -0.24010 0.22158 0.21772 -0.21503 D23 D24 D39 D45 D35 1 0.20123 0.19113 -0.17157 -0.16385 0.14566 RFO step: Lambda0=4.250741707D-03 Lambda=-2.02646624D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04718654 RMS(Int)= 0.00211722 Iteration 2 RMS(Cart)= 0.00227139 RMS(Int)= 0.00099044 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00099042 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00099042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55689 0.01740 0.00000 0.01724 0.01772 2.57461 R2 3.92854 0.02003 0.00000 0.20395 0.20375 4.13228 R3 2.05965 -0.00033 0.00000 -0.00022 -0.00022 2.05943 R4 2.05408 0.00009 0.00000 -0.00628 -0.00628 2.04780 R5 5.74772 0.00556 0.00000 0.03141 0.03193 5.77965 R6 2.05232 0.00016 0.00000 0.00292 0.00292 2.05524 R7 2.76578 0.00645 0.00000 0.01169 0.01143 2.77721 R8 2.59313 0.00702 0.00000 -0.00252 -0.00285 2.59028 R9 5.76929 0.00554 0.00000 0.04732 0.04682 5.81612 R10 2.05181 -0.00003 0.00000 0.00183 0.00183 2.05364 R11 2.76594 0.00324 0.00000 0.00004 0.00035 2.76629 R12 2.06363 0.00005 0.00000 -0.00335 -0.00335 2.06028 R13 2.05287 -0.00037 0.00000 -0.00525 -0.00525 2.04762 R14 2.04463 -0.00083 0.00000 -0.00275 -0.00275 2.04188 R15 2.56195 -0.01076 0.00000 0.00056 0.00089 2.56284 R16 2.80584 0.00051 0.00000 -0.01054 -0.01044 2.79540 R17 2.04303 -0.00009 0.00000 -0.00001 -0.00001 2.04302 R18 2.79791 0.00371 0.00000 0.00720 0.00723 2.80514 R19 2.06472 -0.00020 0.00000 0.00065 0.00065 2.06538 R20 2.06768 -0.00019 0.00000 -0.00080 -0.00080 2.06688 R21 3.24709 -0.00398 0.00000 0.00693 0.00690 3.25399 R22 2.06616 -0.00031 0.00000 -0.00012 -0.00012 2.06604 R23 2.06907 -0.00002 0.00000 -0.00065 -0.00065 2.06843 R24 2.65017 -0.00525 0.00000 -0.00807 -0.00822 2.64196 R25 2.27471 -0.00693 0.00000 -0.01099 -0.01099 2.26372 R26 2.63045 0.00199 0.00000 0.00561 0.00541 2.63586 R27 2.23535 0.03222 0.00000 0.04393 0.04393 2.27928 A1 1.86381 -0.00524 0.00000 -0.04651 -0.04577 1.81804 A2 2.11702 0.00089 0.00000 0.01949 0.01812 2.13515 A3 2.03885 0.00076 0.00000 0.04384 0.04154 2.08039 A4 1.82926 0.00174 0.00000 -0.00458 -0.00404 1.82521 A5 1.54416 0.00073 0.00000 -0.03966 -0.03850 1.50565 A6 1.95747 0.00025 0.00000 -0.00854 -0.00997 1.94750 A7 1.92796 0.00197 0.00000 0.04189 0.04036 1.96832 A8 2.06709 0.00092 0.00000 -0.03242 -0.02736 2.03973 A9 2.08374 -0.00046 0.00000 0.00243 0.00106 2.08480 A10 0.70761 0.00079 0.00000 -0.11194 -0.11083 0.59678 A11 1.73438 -0.00146 0.00000 -0.00491 -0.00331 1.73106 A12 2.06830 -0.00011 0.00000 0.00118 -0.00570 2.06261 A13 1.73070 0.00151 0.00000 -0.00376 -0.00578 1.72493 A14 2.07147 -0.00025 0.00000 -0.02352 -0.02448 2.04699 A15 2.09116 0.00204 0.00000 0.01864 0.01845 2.10962 A16 0.65474 0.00038 0.00000 -0.02234 -0.02182 0.63292 A17 1.91395 -0.00194 0.00000 0.02846 0.02923 1.94318 A18 2.02702 -0.00107 0.00000 0.01355 0.01443 2.04144 A19 1.84406 -0.00225 0.00000 -0.04198 -0.04256 1.80151 A20 1.92026 0.00102 0.00000 -0.01050 -0.00974 1.91052 A21 1.51708 -0.00176 0.00000 -0.04531 -0.04343 1.47365 A22 2.05049 0.00064 0.00000 0.02185 0.02039 2.07087 A23 2.08870 0.00135 0.00000 0.03734 0.03504 2.12374 A24 1.95387 -0.00003 0.00000 0.00406 0.00210 1.95597 A25 1.48189 -0.00060 0.00000 0.00166 0.00253 1.48442 A26 1.79948 0.00134 0.00000 0.00401 0.00373 1.80321 A27 1.60387 -0.00246 0.00000 0.06112 0.06058 1.66445 A28 2.25789 0.00035 0.00000 0.00048 -0.00025 2.25763 A29 2.13605 -0.00176 0.00000 -0.02065 -0.02173 2.11432 A30 1.87477 0.00165 0.00000 0.00837 0.00781 1.88258 A31 1.84165 0.00174 0.00000 -0.00452 -0.00469 1.83695 A32 1.34257 -0.00015 0.00000 -0.05733 -0.05708 1.28548 A33 1.66630 -0.00218 0.00000 0.03390 0.03442 1.70071 A34 2.24356 0.00175 0.00000 0.01843 0.01720 2.26076 A35 1.89469 -0.00070 0.00000 -0.01081 -0.01063 1.88406 A36 2.13861 -0.00100 0.00000 -0.00313 -0.00286 2.13575 A37 1.98868 -0.00027 0.00000 0.00183 0.00210 1.99078 A38 1.96370 -0.00076 0.00000 0.00156 0.00127 1.96497 A39 1.93666 0.00204 0.00000 -0.00998 -0.00998 1.92668 A40 1.90650 -0.00001 0.00000 0.00216 0.00215 1.90865 A41 1.84857 -0.00173 0.00000 0.00315 0.00305 1.85162 A42 1.80773 0.00080 0.00000 0.00128 0.00136 1.80909 A43 1.97266 0.00164 0.00000 -0.00169 -0.00241 1.97025 A44 1.97271 -0.00040 0.00000 0.01078 0.01072 1.98343 A45 1.96252 -0.00030 0.00000 -0.01228 -0.01186 1.95066 A46 1.91722 -0.00212 0.00000 0.00553 0.00578 1.92300 A47 1.74340 0.00133 0.00000 0.00351 0.00365 1.74705 A48 1.88048 -0.00008 0.00000 -0.00717 -0.00724 1.87323 A49 1.88008 0.00186 0.00000 0.00250 0.00268 1.88276 A50 2.27176 -0.00098 0.00000 -0.00109 -0.00119 2.27057 A51 2.13077 -0.00086 0.00000 -0.00129 -0.00139 2.12938 A52 1.87708 -0.00007 0.00000 0.00248 0.00240 1.87947 A53 2.26446 0.00101 0.00000 0.00573 0.00554 2.27000 A54 2.14117 -0.00091 0.00000 -0.00726 -0.00745 2.13372 A55 1.89808 -0.00275 0.00000 -0.00289 -0.00302 1.89506 D1 -1.00729 0.00109 0.00000 0.01567 0.01422 -0.99307 D2 -1.77383 -0.00056 0.00000 0.12573 0.12558 -1.64824 D3 0.98561 0.00039 0.00000 0.04365 0.04309 1.02869 D4 1.08232 -0.00048 0.00000 -0.01760 -0.01871 1.06361 D5 0.31578 -0.00214 0.00000 0.09247 0.09266 0.40844 D6 3.07522 -0.00118 0.00000 0.01039 0.01016 3.08538 D7 -2.69972 0.00281 0.00000 0.07178 0.07167 -2.62805 D8 2.81693 0.00116 0.00000 0.18185 0.18304 2.99996 D9 -0.70682 0.00211 0.00000 0.09976 0.10054 -0.60628 D10 -0.35473 0.00042 0.00000 -0.03783 -0.03731 -0.39204 D11 1.87498 0.00034 0.00000 -0.04587 -0.04594 1.82905 D12 -2.44891 -0.00025 0.00000 -0.05934 -0.05979 -2.50870 D13 -2.62133 0.00140 0.00000 -0.03072 -0.03034 -2.65166 D14 -0.39161 0.00132 0.00000 -0.03877 -0.03896 -0.43057 D15 1.56768 0.00073 0.00000 -0.05223 -0.05281 1.51487 D16 1.69785 0.00079 0.00000 -0.01058 -0.00961 1.68823 D17 -2.35563 0.00071 0.00000 -0.01863 -0.01824 -2.37386 D18 -0.39633 0.00012 0.00000 -0.03209 -0.03209 -0.42842 D19 -1.01891 0.00100 0.00000 0.00320 0.00432 -1.01460 D20 1.23741 0.00133 0.00000 0.00438 0.00494 1.24234 D21 3.12885 0.00255 0.00000 0.02913 0.02999 -3.12435 D22 0.90479 0.00021 0.00000 -0.08942 -0.09158 0.81321 D23 -3.12207 0.00053 0.00000 -0.08824 -0.09096 3.07015 D24 -1.23063 0.00176 0.00000 -0.06349 -0.06591 -1.29654 D25 3.05934 0.00146 0.00000 -0.01685 -0.01515 3.04419 D26 -0.96752 0.00178 0.00000 -0.01567 -0.01453 -0.98205 D27 0.92392 0.00301 0.00000 0.00908 0.01052 0.93444 D28 -0.64430 -0.00302 0.00000 -0.02359 -0.02368 -0.66798 D29 -2.83568 -0.00116 0.00000 -0.03866 -0.03857 -2.87425 D30 1.31355 -0.00053 0.00000 -0.02796 -0.02798 1.28557 D31 1.44970 -0.00187 0.00000 0.02670 0.02550 1.47519 D32 -0.74168 -0.00001 0.00000 0.01164 0.01061 -0.73107 D33 -2.87564 0.00062 0.00000 0.02234 0.02120 -2.85444 D34 2.11487 -0.00184 0.00000 -0.11305 -0.11194 2.00293 D35 -0.07651 0.00002 0.00000 -0.12812 -0.12682 -0.20333 D36 -2.21046 0.00065 0.00000 -0.11742 -0.11623 -2.32670 D37 1.39735 -0.00031 0.00000 0.03196 0.03203 1.42937 D38 -0.75178 -0.00028 0.00000 0.06478 0.06537 -0.68641 D39 3.06381 -0.00332 0.00000 -0.03497 -0.03575 3.02806 D40 1.99329 0.00140 0.00000 0.01342 0.01329 2.00658 D41 -0.15584 0.00143 0.00000 0.04624 0.04663 -0.10921 D42 -2.62343 -0.00160 0.00000 -0.05351 -0.05449 -2.67792 D43 -0.68007 -0.00002 0.00000 -0.01039 -0.01039 -0.69046 D44 -2.82920 0.00001 0.00000 0.02243 0.02295 -2.80624 D45 0.98640 -0.00302 0.00000 -0.07732 -0.07817 0.90823 D46 -1.09385 -0.00414 0.00000 -0.06551 -0.06523 -1.15909 D47 1.11976 -0.00248 0.00000 -0.05587 -0.05505 1.06470 D48 -3.03122 -0.00303 0.00000 -0.06446 -0.06452 -3.09574 D49 2.98950 -0.00116 0.00000 -0.04540 -0.04574 2.94376 D50 -1.08007 0.00050 0.00000 -0.03576 -0.03556 -1.11563 D51 1.05214 -0.00005 0.00000 -0.04434 -0.04503 1.00711 D52 1.11101 -0.00182 0.00000 -0.03285 -0.03288 1.07813 D53 -2.95856 -0.00017 0.00000 -0.02321 -0.02270 -2.98127 D54 -0.82635 -0.00072 0.00000 -0.03180 -0.03217 -0.85852 D55 -3.08650 0.00222 0.00000 0.06577 0.06561 -3.02089 D56 -0.90407 0.00134 0.00000 0.07152 0.07135 -0.83272 D57 1.11218 0.00317 0.00000 0.06768 0.06745 1.17963 D58 1.21478 0.00044 0.00000 0.03658 0.03715 1.25194 D59 -2.88597 -0.00043 0.00000 0.04232 0.04289 -2.84308 D60 -0.86972 0.00140 0.00000 0.03849 0.03899 -0.83072 D61 0.51183 0.00065 0.00000 0.05223 0.05207 0.56390 D62 2.69426 -0.00023 0.00000 0.05797 0.05781 2.75207 D63 -1.57267 0.00160 0.00000 0.05413 0.05391 -1.51876 D64 -0.10039 0.00031 0.00000 0.01973 0.01876 -0.08163 D65 -1.59211 -0.00123 0.00000 0.09360 0.09355 -1.49856 D66 1.66933 -0.00167 0.00000 0.05182 0.05137 1.72069 D67 1.54353 0.00074 0.00000 0.02544 0.02518 1.56871 D68 0.05181 -0.00079 0.00000 0.09932 0.09996 0.15177 D69 -2.96994 -0.00124 0.00000 0.05754 0.05778 -2.91216 D70 -1.78000 0.00207 0.00000 -0.05001 -0.05062 -1.83062 D71 3.01147 0.00053 0.00000 0.02386 0.02416 3.03563 D72 -0.01028 0.00009 0.00000 -0.01792 -0.01802 -0.02830 D73 -1.80879 -0.00100 0.00000 0.00148 0.00107 -1.80772 D74 1.29592 -0.00022 0.00000 0.00495 0.00434 1.30026 D75 2.98791 0.00122 0.00000 -0.03965 -0.03875 2.94916 D76 -0.19057 0.00201 0.00000 -0.03618 -0.03547 -0.22604 D77 0.01273 -0.00022 0.00000 0.02697 0.02721 0.03994 D78 3.11743 0.00056 0.00000 0.03044 0.03048 -3.13527 D79 1.89638 0.00101 0.00000 0.00884 0.00876 1.90514 D80 -1.21190 -0.00008 0.00000 -0.02372 -0.02398 -1.23589 D81 0.00441 0.00012 0.00000 0.00293 0.00298 0.00740 D82 -3.10387 -0.00096 0.00000 -0.02964 -0.02976 -3.13363 D83 -3.02604 -0.00052 0.00000 -0.03765 -0.03725 -3.06329 D84 0.14886 -0.00160 0.00000 -0.07022 -0.06999 0.07887 D85 -0.44497 0.00038 0.00000 -0.04535 -0.04475 -0.48972 D86 1.77597 -0.00058 0.00000 -0.02779 -0.02754 1.74843 D87 -2.53381 -0.00078 0.00000 -0.03226 -0.03193 -2.56574 D88 -2.61154 0.00063 0.00000 -0.04363 -0.04331 -2.65485 D89 -0.39061 -0.00034 0.00000 -0.02607 -0.02609 -0.41670 D90 1.58280 -0.00053 0.00000 -0.03054 -0.03048 1.55232 D91 1.66601 0.00099 0.00000 -0.04784 -0.04752 1.61850 D92 -2.39624 0.00003 0.00000 -0.03028 -0.03030 -2.42654 D93 -0.42283 -0.00017 0.00000 -0.03475 -0.03469 -0.45752 D94 -0.00994 0.00034 0.00000 -0.02506 -0.02507 -0.03501 D95 -3.11827 -0.00035 0.00000 -0.02818 -0.02802 3.13690 D96 0.00379 -0.00028 0.00000 0.01430 0.01423 0.01803 D97 3.11496 0.00075 0.00000 0.04433 0.04415 -3.12407 Item Value Threshold Converged? Maximum Force 0.032223 0.000450 NO RMS Force 0.003692 0.000300 NO Maximum Displacement 0.191375 0.001800 NO RMS Displacement 0.047776 0.001200 NO Predicted change in Energy=-9.183661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282384 -1.500877 0.416882 2 6 0 0.075731 -1.397651 0.449565 3 6 0 -0.910446 1.308569 0.424240 4 6 0 -1.964276 0.536440 0.009367 5 1 0 -1.802710 -2.116187 -0.316823 6 1 0 -1.840600 -1.426802 1.342736 7 1 0 -2.289422 0.609919 -1.028675 8 1 0 -2.781059 0.283380 0.674883 9 6 0 1.237078 -0.233050 -2.129028 10 1 0 0.750231 -1.066740 -2.614266 11 6 0 0.864384 1.069966 -2.078886 12 1 0 -0.056444 1.535246 -2.402003 13 1 0 -0.383635 1.881447 -0.334235 14 1 0 0.607330 -1.611839 -0.474758 15 6 0 -0.165828 0.973003 1.639071 16 1 0 0.571833 1.724577 1.931528 17 1 0 -0.821458 0.758970 2.487963 18 6 0 0.708565 -0.494253 1.420761 19 1 0 1.757563 -0.278949 1.200410 20 1 0 0.665012 -0.896755 2.437701 21 6 0 2.648890 -0.318208 -1.695718 22 6 0 2.017229 1.856348 -1.572883 23 8 0 3.067686 0.968056 -1.342565 24 8 0 3.369649 -1.269950 -1.597323 25 8 0 2.118855 3.040510 -1.367434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362425 0.000000 3 C 2.833969 2.880420 0.000000 4 C 2.186711 2.845367 1.370715 0.000000 5 H 1.089802 2.152251 3.615835 2.677486 0.000000 6 H 1.083649 2.114457 3.031679 2.376444 1.797449 7 H 2.749404 3.436493 2.121472 1.090252 2.859244 8 H 2.344390 3.322331 2.147796 1.083553 2.774630 9 C 3.799570 3.058458 3.675272 3.926004 4.008815 10 H 3.675304 3.154603 4.199102 4.101485 3.591252 11 C 4.176925 3.619969 3.077757 3.556229 4.513294 12 H 4.320543 4.092775 2.961140 3.232977 4.553064 13 H 3.579391 3.402624 1.086740 2.103695 4.242070 14 H 2.092452 1.087588 3.411836 3.385652 2.467307 15 C 2.976663 2.663320 1.463857 2.465956 4.005995 16 H 4.016942 3.491510 2.154561 3.396796 5.044304 17 H 3.099796 3.100166 2.137506 2.738429 4.134756 18 C 2.446414 1.469635 2.620003 3.193499 3.457798 19 H 3.368724 2.154952 3.200145 3.991932 4.284038 20 H 2.870718 2.133268 3.376322 3.855387 3.894107 21 C 4.617001 3.519742 4.450786 4.991897 4.995080 22 C 5.110536 4.295140 3.586063 4.483086 5.652492 23 O 5.302301 4.214273 4.366129 5.228255 5.855379 24 O 5.074620 3.880201 5.390241 5.856215 5.395285 25 O 5.947808 5.212785 3.922548 4.983765 6.563078 6 7 8 9 10 6 H 0.000000 7 H 3.158047 0.000000 8 H 2.062817 1.802899 0.000000 9 C 4.790645 3.789139 4.926869 0.000000 10 H 4.743407 3.816383 5.011121 1.080516 0.000000 11 C 5.025761 3.355753 4.635862 1.356195 2.205714 12 H 5.097059 2.780009 4.296269 2.207847 2.732419 13 H 3.984908 2.393962 3.052832 3.212334 3.895639 14 H 3.054486 3.692453 4.049039 2.243713 2.212476 15 C 2.941384 3.429045 2.871354 4.197770 4.805267 16 H 4.012194 4.265213 3.859805 4.556640 5.337371 17 H 2.669793 3.813643 2.711731 5.151531 5.642355 18 C 2.715507 4.025774 3.652194 3.598409 4.075650 19 H 3.779497 4.704996 4.603421 3.370188 4.023318 20 H 2.785317 4.797344 4.046684 4.650029 5.055544 21 C 5.533236 5.068855 5.955334 1.479264 2.238066 22 C 5.844892 4.516303 5.527229 2.298591 3.351747 23 O 6.085840 5.378234 6.224685 2.326437 3.335898 24 O 5.984584 5.990188 6.738469 2.430171 2.817236 25 O 6.555851 5.045338 5.981805 3.474731 4.505244 11 12 13 14 15 11 C 0.000000 12 H 1.081117 0.000000 13 H 2.293438 2.121927 0.000000 14 H 3.135503 3.749536 3.633842 0.000000 15 C 3.859267 4.081466 2.183266 3.427456 0.000000 16 H 4.074006 4.382930 2.463983 4.113776 1.092949 17 H 4.878001 5.009952 3.068623 4.054614 1.093745 18 C 3.836481 4.395183 3.149105 2.202780 1.721935 19 H 3.656654 4.422590 3.406930 2.430189 2.336501 20 H 4.930243 5.464235 4.062228 2.999515 2.196383 21 C 2.293100 3.354544 3.986016 2.707802 4.550899 22 C 1.484416 2.256251 2.701672 3.901541 3.982799 23 O 2.325316 3.347283 3.709802 3.669100 4.398385 24 O 3.461714 4.500528 5.061011 3.001241 5.291945 25 O 2.441907 2.840437 2.945062 4.972518 4.305048 16 17 18 19 20 16 H 0.000000 17 H 1.784174 0.000000 18 C 2.280961 2.247322 0.000000 19 H 2.440206 3.063725 1.093301 0.000000 20 H 2.671381 2.225656 1.094564 1.762452 0.000000 21 C 4.652317 5.541373 3.675363 3.030440 4.621216 22 C 3.793077 5.074727 4.024902 3.509712 5.049045 23 O 4.185845 5.462793 3.916602 3.120604 4.851883 24 O 5.408120 6.194470 4.097793 3.377606 4.871935 25 O 3.874031 5.358634 4.717785 4.212264 5.665224 21 22 23 24 25 21 C 0.000000 22 C 2.267770 0.000000 23 O 1.398064 1.394837 0.000000 24 O 1.197910 3.406373 2.272609 0.000000 25 O 3.416094 1.206141 2.279466 4.494152 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636983 -1.227335 -0.605317 2 6 0 -1.541057 -1.467382 0.167680 3 6 0 -1.734783 1.399010 -0.039876 4 6 0 -2.518904 0.909962 -1.052222 5 1 0 -2.781663 -1.702771 -1.575213 6 1 0 -3.582767 -1.002769 -0.126402 7 1 0 -2.189147 1.048079 -2.082190 8 1 0 -3.598983 0.879043 -0.971230 9 6 0 1.073194 -0.667224 -1.203304 10 1 0 0.770531 -1.358964 -1.976224 11 6 0 1.027479 0.688183 -1.196260 12 1 0 0.566905 1.364860 -1.902514 13 1 0 -0.767152 1.810890 -0.313828 14 1 0 -0.647804 -1.820881 -0.342208 15 6 0 -1.881970 0.904526 1.330050 16 1 0 -1.288607 1.451218 2.067334 17 1 0 -2.925689 0.873553 1.655580 18 6 0 -1.375272 -0.737966 1.432708 19 1 0 -0.363383 -0.795578 1.842667 20 1 0 -2.060837 -1.102446 2.204217 21 6 0 1.949551 -1.097481 -0.091953 22 6 0 1.843775 1.167483 -0.052835 23 8 0 2.368538 0.047551 0.592104 24 8 0 2.268679 -2.198032 0.257235 25 8 0 2.067585 2.291120 0.324161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1090244 0.6059762 0.4984917 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 788.3353480019 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001897 0.002338 0.001401 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.829124443 A.U. after 14 cycles NFock= 14 Conv=0.47D-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 0.004178166 -0.031730351 0.008325870 2 6 -0.005832418 0.005334629 -0.005442471 3 6 -0.001884970 -0.003970563 -0.002361166 4 6 -0.010831286 0.030982979 -0.005312592 5 1 0.002826610 0.003013486 -0.003817746 6 1 0.000856586 0.002061263 0.002651783 7 1 -0.000918610 0.001465409 -0.000466696 8 1 0.002974478 -0.005812314 0.003537617 9 6 -0.000414894 0.019822371 -0.016148678 10 1 -0.003515260 -0.001044016 0.003929475 11 6 0.005351565 -0.015623318 -0.004626869 12 1 0.000691292 -0.000542923 -0.001166653 13 1 0.002054214 -0.000091662 0.002569635 14 1 0.002817612 -0.004425746 0.004247896 15 6 0.006480199 -0.008118734 -0.001414967 16 1 -0.000578807 -0.000265761 0.000778961 17 1 -0.000269458 0.000594751 -0.000152914 18 6 -0.006568983 0.008908787 0.009701602 19 1 -0.000843849 0.001202045 -0.001626258 20 1 0.001469258 -0.000622788 0.000215906 21 6 0.000945190 0.002077506 0.006454211 22 6 0.001858351 0.008809497 0.004464055 23 8 -0.000893939 0.000764605 -0.000600183 24 8 0.001626072 -0.002523294 -0.001454508 25 8 -0.001577120 -0.010265858 -0.002285311 ------------------------------------------------------------------- Cartesian Forces: Max 0.031730351 RMS 0.007360025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020140269 RMS 0.002614249 Search for a saddle point. Step number 58 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01500 0.00039 0.00239 0.00491 0.00945 Eigenvalues --- 0.00986 0.01170 0.01442 0.01673 0.01921 Eigenvalues --- 0.02414 0.02802 0.03014 0.03176 0.03304 Eigenvalues --- 0.03624 0.03959 0.04076 0.04357 0.04491 Eigenvalues --- 0.04669 0.05027 0.05273 0.05425 0.05749 Eigenvalues --- 0.05815 0.06153 0.06366 0.06553 0.06734 Eigenvalues --- 0.07159 0.07440 0.08019 0.09398 0.09754 Eigenvalues --- 0.10304 0.10677 0.11016 0.13301 0.14591 Eigenvalues --- 0.15224 0.17542 0.18008 0.21119 0.21518 Eigenvalues --- 0.23719 0.25122 0.25618 0.26567 0.28035 Eigenvalues --- 0.28150 0.28331 0.28699 0.28933 0.29007 Eigenvalues --- 0.29188 0.29338 0.29372 0.29462 0.29568 Eigenvalues --- 0.30933 0.32183 0.34087 0.39217 0.42606 Eigenvalues --- 0.44212 0.64069 0.79689 4.63581 Eigenvectors required to have negative eigenvalues: R2 D45 D9 D39 D42 1 0.52112 -0.28603 0.24014 -0.23319 -0.21988 D8 A21 D19 D21 D7 1 0.17602 -0.15341 0.15328 0.14822 0.14374 RFO step: Lambda0=1.492399338D-02 Lambda=-5.10669333D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.05281659 RMS(Int)= 0.00214051 Iteration 2 RMS(Cart)= 0.00248352 RMS(Int)= 0.00068906 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00068905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57461 -0.00184 0.00000 0.02773 0.02773 2.60234 R2 4.13228 0.02014 0.00000 -0.21619 -0.21644 3.91585 R3 2.05943 -0.00048 0.00000 0.00146 0.00146 2.06089 R4 2.04780 0.00197 0.00000 0.00710 0.00710 2.05490 R5 5.77965 0.00759 0.00000 0.01905 0.01906 5.79870 R6 2.05524 -0.00137 0.00000 -0.00267 -0.00267 2.05258 R7 2.77721 0.00470 0.00000 -0.01476 -0.01476 2.76245 R8 2.59028 -0.00237 0.00000 0.03373 0.03365 2.62393 R9 5.81612 0.00563 0.00000 0.04842 0.04843 5.86455 R10 2.05364 -0.00084 0.00000 0.00034 0.00034 2.05398 R11 2.76629 0.00271 0.00000 -0.01801 -0.01781 2.74848 R12 2.06028 0.00082 0.00000 0.00248 0.00248 2.06276 R13 2.04762 0.00129 0.00000 0.00671 0.00671 2.05433 R14 2.04188 0.00063 0.00000 0.00113 0.00113 2.04301 R15 2.56284 -0.01252 0.00000 -0.00029 -0.00017 2.56267 R16 2.79540 0.00408 0.00000 0.00795 0.00793 2.80333 R17 2.04302 -0.00048 0.00000 0.00031 0.00031 2.04333 R18 2.80514 0.00088 0.00000 -0.00261 -0.00253 2.80261 R19 2.06538 -0.00036 0.00000 -0.00178 -0.00178 2.06360 R20 2.06688 -0.00007 0.00000 -0.00129 -0.00129 2.06559 R21 3.25399 -0.00869 0.00000 0.04828 0.04843 3.30241 R22 2.06604 -0.00024 0.00000 -0.00056 -0.00056 2.06547 R23 2.06843 0.00037 0.00000 -0.00138 -0.00138 2.06705 R24 2.64196 -0.00206 0.00000 -0.00842 -0.00853 2.63343 R25 2.26372 0.00287 0.00000 0.00224 0.00224 2.26596 R26 2.63586 -0.00266 0.00000 0.00676 0.00671 2.64257 R27 2.27928 -0.01060 0.00000 0.00579 0.00579 2.28507 A1 1.81804 -0.00331 0.00000 0.04667 0.04656 1.86460 A2 2.13515 0.00012 0.00000 -0.03083 -0.03247 2.10268 A3 2.08039 -0.00106 0.00000 -0.02594 -0.03030 2.05009 A4 1.82521 0.00092 0.00000 0.00112 0.00225 1.82746 A5 1.50565 0.00082 0.00000 0.07572 0.07688 1.58253 A6 1.94750 0.00197 0.00000 -0.00458 -0.00718 1.94033 A7 1.96832 0.00244 0.00000 -0.01837 -0.01886 1.94946 A8 2.03973 0.00153 0.00000 0.00100 0.00115 2.04088 A9 2.08480 -0.00042 0.00000 -0.01509 -0.01526 2.06955 A10 0.59678 0.00171 0.00000 0.01876 0.01921 0.61599 A11 1.73106 -0.00159 0.00000 -0.00429 -0.00483 1.72623 A12 2.06261 -0.00012 0.00000 0.00605 0.00583 2.06844 A13 1.72493 0.00174 0.00000 -0.02668 -0.02734 1.69759 A14 2.04699 0.00095 0.00000 0.01278 0.01302 2.06001 A15 2.10962 0.00096 0.00000 -0.03030 -0.03020 2.07942 A16 0.63292 0.00088 0.00000 0.02526 0.02587 0.65879 A17 1.94318 -0.00207 0.00000 0.01043 0.00967 1.95285 A18 2.04144 -0.00134 0.00000 0.00890 0.00831 2.04976 A19 1.80151 -0.00267 0.00000 0.04455 0.04467 1.84617 A20 1.91052 0.00175 0.00000 0.00107 0.00130 1.91182 A21 1.47365 -0.00147 0.00000 0.06324 0.06496 1.53862 A22 2.07087 0.00013 0.00000 -0.01252 -0.01407 2.05681 A23 2.12374 0.00046 0.00000 -0.03306 -0.03666 2.08708 A24 1.95597 0.00083 0.00000 -0.01497 -0.01714 1.93883 A25 1.48442 -0.00091 0.00000 -0.00666 -0.00621 1.47822 A26 1.80321 0.00133 0.00000 0.00628 0.00538 1.80859 A27 1.66445 -0.00275 0.00000 -0.03453 -0.03425 1.63020 A28 2.25763 0.00037 0.00000 0.00582 0.00565 2.26329 A29 2.11432 -0.00028 0.00000 0.00654 0.00606 2.12037 A30 1.88258 0.00046 0.00000 -0.00383 -0.00378 1.87880 A31 1.83695 0.00100 0.00000 0.00035 -0.00065 1.83631 A32 1.28548 0.00071 0.00000 0.04690 0.04744 1.33292 A33 1.70071 -0.00251 0.00000 -0.07176 -0.07153 1.62919 A34 2.26076 0.00062 0.00000 -0.00232 -0.00296 2.25780 A35 1.88406 0.00065 0.00000 0.00440 0.00409 1.88815 A36 2.13575 -0.00124 0.00000 -0.00095 -0.00011 2.13564 A37 1.99078 -0.00041 0.00000 0.02141 0.02129 2.01207 A38 1.96497 -0.00069 0.00000 -0.00059 -0.00068 1.96429 A39 1.92668 0.00213 0.00000 0.00559 0.00566 1.93233 A40 1.90865 0.00003 0.00000 0.00935 0.00900 1.91765 A41 1.85162 -0.00121 0.00000 -0.01025 -0.01044 1.84118 A42 1.80909 0.00019 0.00000 -0.03105 -0.03112 1.77797 A43 1.97025 0.00170 0.00000 -0.00645 -0.00630 1.96395 A44 1.98343 -0.00062 0.00000 0.00569 0.00556 1.98898 A45 1.95066 -0.00023 0.00000 0.02462 0.02425 1.97491 A46 1.92300 -0.00227 0.00000 -0.00448 -0.00462 1.91838 A47 1.74705 0.00124 0.00000 -0.03446 -0.03420 1.71286 A48 1.87323 0.00032 0.00000 0.01170 0.01127 1.88450 A49 1.88276 0.00011 0.00000 0.00120 0.00117 1.88393 A50 2.27057 -0.00088 0.00000 -0.00712 -0.00711 2.26346 A51 2.12938 0.00080 0.00000 0.00609 0.00610 2.13547 A52 1.87947 0.00157 0.00000 -0.00333 -0.00322 1.87625 A53 2.27000 -0.00172 0.00000 0.00117 0.00110 2.27110 A54 2.13372 0.00015 0.00000 0.00217 0.00210 2.13582 A55 1.89506 -0.00275 0.00000 0.00211 0.00204 1.89710 D1 -0.99307 0.00060 0.00000 0.01017 0.01014 -0.98293 D2 -1.64824 -0.00206 0.00000 -0.00566 -0.00575 -1.65399 D3 1.02869 0.00015 0.00000 -0.02212 -0.02228 1.00641 D4 1.06361 -0.00091 0.00000 0.03218 0.03150 1.09511 D5 0.40844 -0.00357 0.00000 0.01636 0.01561 0.42405 D6 3.08538 -0.00137 0.00000 -0.00011 -0.00092 3.08445 D7 -2.62805 0.00185 0.00000 -0.09869 -0.09758 -2.72563 D8 2.99996 -0.00081 0.00000 -0.11451 -0.11347 2.88650 D9 -0.60628 0.00140 0.00000 -0.13098 -0.13000 -0.73629 D10 -0.39204 0.00069 0.00000 0.00562 0.00545 -0.38659 D11 1.82905 0.00018 0.00000 0.01893 0.01796 1.84701 D12 -2.50870 0.00061 0.00000 0.02468 0.02291 -2.48579 D13 -2.65166 0.00186 0.00000 0.01555 0.01631 -2.63536 D14 -0.43057 0.00134 0.00000 0.02887 0.02882 -0.40175 D15 1.51487 0.00178 0.00000 0.03461 0.03377 1.54863 D16 1.68823 -0.00041 0.00000 0.00104 0.00277 1.69100 D17 -2.37386 -0.00093 0.00000 0.01435 0.01528 -2.35858 D18 -0.42842 -0.00049 0.00000 0.02010 0.02023 -0.40819 D19 -1.01460 0.00134 0.00000 -0.11134 -0.11125 -1.12584 D20 1.24234 0.00162 0.00000 -0.10639 -0.10645 1.13590 D21 -3.12435 0.00155 0.00000 -0.11907 -0.11912 3.03972 D22 0.81321 0.00069 0.00000 -0.08273 -0.08269 0.73052 D23 3.07015 0.00097 0.00000 -0.07778 -0.07789 2.99226 D24 -1.29654 0.00091 0.00000 -0.09047 -0.09056 -1.38710 D25 3.04419 0.00160 0.00000 -0.08070 -0.08058 2.96361 D26 -0.98205 0.00188 0.00000 -0.07575 -0.07578 -1.05784 D27 0.93444 0.00181 0.00000 -0.08844 -0.08845 0.84599 D28 -0.66798 -0.00341 0.00000 0.03453 0.03450 -0.63349 D29 -2.87425 -0.00121 0.00000 0.04141 0.04156 -2.83269 D30 1.28557 -0.00100 0.00000 0.00307 0.00298 1.28856 D31 1.47519 -0.00177 0.00000 -0.00064 -0.00101 1.47418 D32 -0.73107 0.00044 0.00000 0.00625 0.00605 -0.72502 D33 -2.85444 0.00065 0.00000 -0.03210 -0.03253 -2.88696 D34 2.00293 -0.00074 0.00000 0.01643 0.01635 2.01928 D35 -0.20333 0.00146 0.00000 0.02331 0.02342 -0.17992 D36 -2.32670 0.00167 0.00000 -0.01503 -0.01517 -2.34186 D37 1.42937 -0.00112 0.00000 -0.00695 -0.00648 1.42290 D38 -0.68641 -0.00137 0.00000 -0.03556 -0.03470 -0.72111 D39 3.02806 -0.00444 0.00000 0.08852 0.08788 3.11594 D40 2.00658 0.00072 0.00000 -0.00111 -0.00137 2.00521 D41 -0.10921 0.00047 0.00000 -0.02973 -0.02959 -0.13880 D42 -2.67792 -0.00260 0.00000 0.09436 0.09299 -2.58493 D43 -0.69046 -0.00037 0.00000 0.01746 0.01736 -0.67310 D44 -2.80624 -0.00062 0.00000 -0.01115 -0.01087 -2.81711 D45 0.90823 -0.00369 0.00000 0.11293 0.11171 1.01994 D46 -1.15909 -0.00250 0.00000 -0.02816 -0.02816 -1.18725 D47 1.06470 -0.00193 0.00000 -0.02507 -0.02464 1.04007 D48 -3.09574 -0.00257 0.00000 -0.00839 -0.00905 -3.10478 D49 2.94376 -0.00088 0.00000 -0.07407 -0.07368 2.87008 D50 -1.11563 -0.00031 0.00000 -0.07098 -0.07016 -1.18579 D51 1.00711 -0.00095 0.00000 -0.05430 -0.05457 0.95255 D52 1.07813 -0.00132 0.00000 -0.07535 -0.07551 1.00262 D53 -2.98127 -0.00075 0.00000 -0.07226 -0.07199 -3.05325 D54 -0.85852 -0.00140 0.00000 -0.05559 -0.05640 -0.91492 D55 -3.02089 0.00156 0.00000 -0.04017 -0.04028 -3.06117 D56 -0.83272 0.00068 0.00000 -0.01013 -0.01021 -0.84294 D57 1.17963 0.00185 0.00000 -0.04549 -0.04559 1.13404 D58 1.25194 0.00024 0.00000 0.00906 0.00943 1.26137 D59 -2.84308 -0.00064 0.00000 0.03910 0.03950 -2.80358 D60 -0.83072 0.00054 0.00000 0.00374 0.00411 -0.82661 D61 0.56390 -0.00008 0.00000 -0.02264 -0.02289 0.54102 D62 2.75207 -0.00096 0.00000 0.00739 0.00718 2.75925 D63 -1.51876 0.00022 0.00000 -0.02797 -0.02820 -1.54696 D64 -0.08163 0.00015 0.00000 0.06266 0.06270 -0.01893 D65 -1.49856 -0.00165 0.00000 0.00152 0.00174 -1.49682 D66 1.72069 -0.00200 0.00000 -0.01528 -0.01525 1.70544 D67 1.56871 0.00017 0.00000 0.06086 0.06071 1.62941 D68 0.15177 -0.00163 0.00000 -0.00028 -0.00025 0.15152 D69 -2.91216 -0.00198 0.00000 -0.01708 -0.01724 -2.92940 D70 -1.83062 0.00253 0.00000 0.09919 0.09920 -1.73142 D71 3.03563 0.00073 0.00000 0.03805 0.03825 3.07388 D72 -0.02830 0.00038 0.00000 0.02125 0.02125 -0.00705 D73 -1.80772 -0.00101 0.00000 -0.00908 -0.00861 -1.81633 D74 1.30026 -0.00023 0.00000 -0.00292 -0.00256 1.29770 D75 2.94916 0.00173 0.00000 0.01901 0.01914 2.96830 D76 -0.22604 0.00250 0.00000 0.02517 0.02518 -0.20086 D77 0.03994 -0.00050 0.00000 -0.01560 -0.01565 0.02429 D78 -3.13527 0.00027 0.00000 -0.00943 -0.00961 3.13831 D79 1.90514 0.00023 0.00000 -0.04612 -0.04637 1.85877 D80 -1.23589 0.00012 0.00000 -0.05416 -0.05439 -1.29027 D81 0.00740 -0.00005 0.00000 -0.01986 -0.01978 -0.01239 D82 -3.13363 -0.00015 0.00000 -0.02790 -0.02780 3.12175 D83 -3.06329 -0.00046 0.00000 -0.03510 -0.03516 -3.09845 D84 0.07887 -0.00057 0.00000 -0.04314 -0.04318 0.03569 D85 -0.48972 0.00046 0.00000 0.01262 0.01256 -0.47716 D86 1.74843 -0.00089 0.00000 0.01143 0.01124 1.75967 D87 -2.56574 -0.00074 0.00000 0.00665 0.00646 -2.55928 D88 -2.65485 0.00046 0.00000 -0.01032 -0.01016 -2.66501 D89 -0.41670 -0.00089 0.00000 -0.01152 -0.01148 -0.42818 D90 1.55232 -0.00074 0.00000 -0.01629 -0.01626 1.53606 D91 1.61850 0.00083 0.00000 -0.00318 -0.00316 1.61534 D92 -2.42654 -0.00052 0.00000 -0.00438 -0.00448 -2.43101 D93 -0.45752 -0.00037 0.00000 -0.00915 -0.00926 -0.46678 D94 -0.03501 0.00057 0.00000 0.00274 0.00289 -0.03212 D95 3.13690 -0.00009 0.00000 -0.00252 -0.00232 3.13459 D96 0.01803 -0.00027 0.00000 0.00992 0.00976 0.02779 D97 -3.12407 -0.00017 0.00000 0.01720 0.01701 -3.10706 Item Value Threshold Converged? Maximum Force 0.020140 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.268761 0.001800 NO RMS Displacement 0.052999 0.001200 NO Predicted change in Energy= 5.663710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316504 -1.429644 0.389313 2 6 0 0.059894 -1.414322 0.430427 3 6 0 -0.873208 1.324960 0.437059 4 6 0 -1.927898 0.517774 0.031991 5 1 0 -1.840909 -2.026017 -0.358145 6 1 0 -1.846516 -1.435406 1.338790 7 1 0 -2.272526 0.608738 -0.999740 8 1 0 -2.760699 0.343242 0.708585 9 6 0 1.258742 -0.249216 -2.142750 10 1 0 0.814917 -1.111402 -2.620729 11 6 0 0.845971 1.042492 -2.131137 12 1 0 -0.080153 1.469735 -2.490203 13 1 0 -0.357100 1.909295 -0.320288 14 1 0 0.582333 -1.653011 -0.491454 15 6 0 -0.125628 0.966797 1.632142 16 1 0 0.638062 1.685216 1.937322 17 1 0 -0.776008 0.733566 2.479135 18 6 0 0.720782 -0.544685 1.401966 19 1 0 1.773707 -0.351872 1.181001 20 1 0 0.654005 -0.917410 2.428169 21 6 0 2.645490 -0.282947 -1.616967 22 6 0 1.947324 1.875437 -1.590079 23 8 0 3.006169 1.018590 -1.273616 24 8 0 3.380545 -1.216396 -1.455101 25 8 0 2.010984 3.071653 -1.425181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377097 0.000000 3 C 2.790455 2.893854 0.000000 4 C 2.072177 2.800546 1.388524 0.000000 5 H 1.090576 2.146874 3.577407 2.575003 0.000000 6 H 1.087406 2.111864 3.062689 2.351437 1.796787 7 H 2.645459 3.402695 2.129661 1.091564 2.745882 8 H 2.308844 3.334988 2.144788 1.087106 2.756323 9 C 3.799559 3.068541 3.698467 3.933503 3.993704 10 H 3.701971 3.157748 4.258602 4.148996 3.606830 11 C 4.140100 3.635307 3.103384 3.556514 4.447310 12 H 4.269260 4.107003 3.036241 3.268310 4.457153 13 H 3.545773 3.432766 1.086917 2.127871 4.205924 14 H 2.105047 1.086176 3.442244 3.359696 2.455403 15 C 2.950550 2.673625 1.454435 2.451587 3.982508 16 H 3.989864 3.494588 2.159748 3.402551 5.018737 17 H 3.055973 3.083725 2.128209 2.713288 4.098716 18 C 2.441138 1.461825 2.639588 3.165620 3.443051 19 H 3.367160 2.151585 3.220462 3.972201 4.270502 20 H 2.881358 2.142630 3.365282 3.803635 3.900917 21 C 4.586662 3.486708 4.380140 4.927077 4.975008 22 C 5.049171 4.297365 3.516776 4.414940 5.575815 23 O 5.238768 4.183702 4.250864 5.128396 5.796714 24 O 5.050704 3.823756 5.304072 5.779130 5.396516 25 O 5.884407 5.232017 3.851940 4.915327 6.477799 6 7 8 9 10 6 H 0.000000 7 H 3.135081 0.000000 8 H 2.096778 1.796434 0.000000 9 C 4.813606 3.809516 4.963570 0.000000 10 H 4.781841 3.888289 5.097583 1.081114 0.000000 11 C 5.042802 3.345628 4.643386 1.356107 2.209055 12 H 5.120652 2.787346 4.322795 2.206391 2.735042 13 H 4.019692 2.412874 3.047686 3.254456 3.973696 14 H 3.049008 3.677510 4.074430 2.270451 2.209355 15 C 2.969527 3.415286 2.861009 4.200593 4.826018 16 H 4.033565 4.272782 3.855160 4.557879 5.350531 17 H 2.674100 3.789159 2.688159 5.144696 5.651864 18 C 2.718160 4.007302 3.659221 3.597460 4.063509 19 H 3.782189 4.695786 4.611637 3.364974 3.993659 20 H 2.776269 4.758600 4.025719 4.658915 5.055185 21 C 5.499344 5.036165 5.918377 1.483460 2.246079 22 C 5.825219 4.445240 5.458659 2.300813 3.356454 23 O 6.032853 5.301661 6.135307 2.327279 3.339635 24 O 5.930933 5.957825 6.695438 2.431120 2.819957 25 O 6.544725 4.959376 5.896282 3.479791 4.511968 11 12 13 14 15 11 C 0.000000 12 H 1.081282 0.000000 13 H 2.340491 2.231242 0.000000 14 H 3.166039 3.766355 3.688069 0.000000 15 C 3.887416 4.153161 2.180336 3.445906 0.000000 16 H 4.124158 4.490573 2.477371 4.128658 1.092009 17 H 4.897026 5.071537 3.065061 4.045397 1.093064 18 C 3.875257 4.455151 3.185908 2.198317 1.747561 19 H 3.711496 4.498087 3.450664 2.430934 2.355821 20 H 4.966420 5.516143 4.070210 3.011717 2.189001 21 C 2.293344 3.356124 3.937366 2.720381 4.449457 22 C 1.483077 2.255101 2.631328 3.939558 3.937698 23 O 2.324300 3.347985 3.607460 3.691100 4.272502 24 O 3.461743 4.501463 5.002773 2.991528 5.156613 25 O 2.443998 2.841350 2.860016 5.023479 4.282845 16 17 18 19 20 16 H 0.000000 17 H 1.788517 0.000000 18 C 2.294756 2.243791 0.000000 19 H 2.451824 3.060127 1.093002 0.000000 20 H 2.648556 2.184779 1.093835 1.768896 0.000000 21 C 4.531711 5.433047 3.589842 2.931447 4.553205 22 C 3.767348 5.027814 4.039026 3.559485 5.061520 23 O 4.045053 5.335658 3.850398 3.069573 4.794162 24 O 5.239189 6.046280 3.960855 3.205989 4.754282 25 O 3.887616 5.336447 4.768153 4.309177 5.709844 21 22 23 24 25 21 C 0.000000 22 C 2.268652 0.000000 23 O 1.393549 1.398388 0.000000 24 O 1.199097 3.410538 2.273380 0.000000 25 O 3.419462 1.209205 2.286576 4.501550 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643748 -1.081131 -0.691911 2 6 0 -1.562751 -1.468428 0.068250 3 6 0 -1.669996 1.423427 0.060175 4 6 0 -2.478132 0.965359 -0.971856 5 1 0 -2.789153 -1.486736 -1.693758 6 1 0 -3.594090 -0.947210 -0.180671 7 1 0 -2.161399 1.169242 -1.996368 8 1 0 -3.559075 1.030483 -0.876357 9 6 0 1.092419 -0.662713 -1.242032 10 1 0 0.799993 -1.350325 -2.023367 11 6 0 1.058920 0.692866 -1.224463 12 1 0 0.617517 1.377218 -1.935798 13 1 0 -0.701421 1.843865 -0.197671 14 1 0 -0.691045 -1.834377 -0.466528 15 6 0 -1.817682 0.843908 1.385968 16 1 0 -1.207685 1.303508 2.166451 17 1 0 -2.860862 0.796995 1.709021 18 6 0 -1.368172 -0.844822 1.375991 19 1 0 -0.359102 -0.963885 1.778800 20 1 0 -2.076743 -1.198153 2.130683 21 6 0 1.902015 -1.107649 -0.081325 22 6 0 1.835149 1.159803 -0.050173 23 8 0 2.305484 0.026552 0.620658 24 8 0 2.181124 -2.217303 0.277281 25 8 0 2.075258 2.282707 0.328787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1052382 0.6188188 0.5084356 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 790.8542743099 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.016832 0.000977 0.007028 Ang= -2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.822759991 A.U. after 14 cycles NFock= 14 Conv=0.71D-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 0.001141451 -0.028214368 0.006757583 2 6 -0.003422076 0.006561371 -0.002039064 3 6 -0.001445556 -0.005238448 -0.001488084 4 6 -0.008782572 0.026210683 -0.003109670 5 1 0.001763165 0.002693321 -0.002693156 6 1 0.000577544 0.003284123 0.000726690 7 1 -0.000092883 0.000613223 -0.000208778 8 1 0.003253520 -0.005166076 0.002623685 9 6 0.001169828 0.018550044 -0.012272583 10 1 -0.002899155 -0.000322298 0.003315772 11 6 0.004118038 -0.014176276 -0.002826046 12 1 0.000817654 -0.000043948 -0.001391043 13 1 0.001644527 -0.000518343 0.001444906 14 1 0.002967709 -0.002364753 0.002460126 15 6 0.003553128 -0.005454251 -0.001266192 16 1 -0.000586072 0.000280056 0.000229798 17 1 -0.000177242 0.001150007 0.000193704 18 6 -0.004262161 0.005659404 0.006701474 19 1 -0.000553120 0.000422679 -0.000810794 20 1 0.001100345 -0.001327719 -0.000267636 21 6 -0.001921036 -0.000652506 0.002751153 22 6 0.001648674 0.011815035 0.003712329 23 8 -0.000436126 0.003082989 -0.000277431 24 8 0.001734941 -0.001183001 -0.000374812 25 8 -0.000912524 -0.015660950 -0.001891930 ------------------------------------------------------------------- Cartesian Forces: Max 0.028214368 RMS 0.006457937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015803960 RMS 0.002320653 Search for a saddle point. Step number 59 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00744 -0.00093 0.00252 0.00488 0.00913 Eigenvalues --- 0.01001 0.01174 0.01420 0.01716 0.01944 Eigenvalues --- 0.02396 0.02807 0.03014 0.03174 0.03285 Eigenvalues --- 0.03644 0.03963 0.04069 0.04377 0.04512 Eigenvalues --- 0.04667 0.05044 0.05365 0.05431 0.05766 Eigenvalues --- 0.05812 0.06184 0.06371 0.06594 0.06762 Eigenvalues --- 0.07259 0.07448 0.08034 0.09429 0.09754 Eigenvalues --- 0.10339 0.10735 0.11048 0.13322 0.14586 Eigenvalues --- 0.15233 0.17712 0.18128 0.21122 0.21548 Eigenvalues --- 0.23741 0.25165 0.25642 0.26613 0.28036 Eigenvalues --- 0.28153 0.28333 0.28702 0.28938 0.29007 Eigenvalues --- 0.29194 0.29340 0.29373 0.29466 0.29570 Eigenvalues --- 0.30976 0.32186 0.34183 0.39250 0.42620 Eigenvalues --- 0.44219 0.64075 0.79893 4.63832 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D42 D9 1 0.50834 -0.29805 -0.23849 -0.22359 0.20777 D8 D4 A21 R9 A5 1 0.19876 -0.15766 -0.15753 0.14808 -0.13541 RFO step: Lambda0=1.382392146D-02 Lambda=-4.28897186D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.06714168 RMS(Int)= 0.00239006 Iteration 2 RMS(Cart)= 0.00270646 RMS(Int)= 0.00067290 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00067285 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60234 0.00007 0.00000 0.03824 0.03829 2.64063 R2 3.91585 0.01503 0.00000 -0.19144 -0.19143 3.72442 R3 2.06089 -0.00048 0.00000 0.00087 0.00087 2.06176 R4 2.05490 0.00034 0.00000 0.00191 0.00191 2.05681 R5 5.79870 0.00629 0.00000 -0.07134 -0.07146 5.72724 R6 2.05258 -0.00015 0.00000 -0.00077 -0.00077 2.05180 R7 2.76245 0.00218 0.00000 -0.00144 -0.00084 2.76160 R8 2.62393 -0.00322 0.00000 0.03924 0.03903 2.66296 R9 5.86455 0.00434 0.00000 -0.06713 -0.06707 5.79747 R10 2.05398 -0.00050 0.00000 -0.00129 -0.00129 2.05268 R11 2.74848 0.00124 0.00000 -0.00032 -0.00075 2.74773 R12 2.06276 0.00028 0.00000 0.00238 0.00238 2.06514 R13 2.05433 -0.00003 0.00000 0.00177 0.00177 2.05610 R14 2.04301 -0.00001 0.00000 0.00070 0.00070 2.04371 R15 2.56267 -0.01232 0.00000 -0.00013 -0.00022 2.56245 R16 2.80333 0.00177 0.00000 -0.00557 -0.00553 2.79780 R17 2.04333 -0.00026 0.00000 -0.00144 -0.00144 2.04189 R18 2.80261 0.00016 0.00000 -0.00108 -0.00107 2.80154 R19 2.06360 -0.00016 0.00000 -0.00020 -0.00020 2.06340 R20 2.06559 0.00001 0.00000 0.00049 0.00049 2.06608 R21 3.30241 -0.00530 0.00000 -0.00669 -0.00649 3.29592 R22 2.06547 -0.00029 0.00000 0.00017 0.00017 2.06565 R23 2.06705 0.00013 0.00000 0.00031 0.00031 2.06736 R24 2.63343 -0.00077 0.00000 -0.00078 -0.00084 2.63259 R25 2.26596 0.00194 0.00000 0.00323 0.00323 2.26920 R26 2.64257 -0.00382 0.00000 0.00163 0.00156 2.64413 R27 2.28507 -0.01580 0.00000 -0.00246 -0.00246 2.28260 A1 1.86460 -0.00344 0.00000 0.03551 0.03469 1.89929 A2 2.10268 0.00078 0.00000 -0.00997 -0.01109 2.09158 A3 2.05009 -0.00008 0.00000 -0.03927 -0.04072 2.00937 A4 1.82746 0.00062 0.00000 0.01022 0.01064 1.83810 A5 1.58253 0.00011 0.00000 0.04058 0.04216 1.62469 A6 1.94033 0.00122 0.00000 -0.00657 -0.00822 1.93211 A7 1.94946 0.00174 0.00000 -0.02066 -0.02317 1.92629 A8 2.04088 0.00098 0.00000 0.02203 0.02326 2.06414 A9 2.06955 0.00035 0.00000 -0.02970 -0.03002 2.03953 A10 0.61599 0.00093 0.00000 0.12919 0.12898 0.74496 A11 1.72623 -0.00115 0.00000 -0.01019 -0.01034 1.71589 A12 2.06844 -0.00049 0.00000 0.04330 0.03969 2.10813 A13 1.69759 0.00138 0.00000 -0.02227 -0.02231 1.67528 A14 2.06001 0.00044 0.00000 -0.00281 -0.00241 2.05760 A15 2.07942 0.00116 0.00000 -0.00439 -0.00582 2.07359 A16 0.65879 0.00031 0.00000 0.02052 0.02085 0.67964 A17 1.95285 -0.00141 0.00000 -0.02026 -0.02061 1.93224 A18 2.04976 -0.00105 0.00000 -0.00623 -0.00582 2.04394 A19 1.84617 -0.00170 0.00000 0.02257 0.02185 1.86803 A20 1.91182 0.00091 0.00000 0.01931 0.01991 1.93173 A21 1.53862 -0.00181 0.00000 0.05436 0.05498 1.59360 A22 2.05681 -0.00001 0.00000 -0.02842 -0.02905 2.02776 A23 2.08708 0.00096 0.00000 -0.01249 -0.01444 2.07265 A24 1.93883 0.00086 0.00000 -0.01965 -0.02164 1.91719 A25 1.47822 -0.00073 0.00000 0.02292 0.02371 1.50193 A26 1.80859 0.00099 0.00000 0.00243 0.00120 1.80980 A27 1.63020 -0.00210 0.00000 -0.05689 -0.05665 1.57355 A28 2.26329 -0.00004 0.00000 -0.00191 -0.00225 2.26104 A29 2.12037 -0.00061 0.00000 0.00308 0.00317 2.12354 A30 1.87880 0.00100 0.00000 0.00405 0.00400 1.88281 A31 1.83631 0.00090 0.00000 0.00410 0.00294 1.83925 A32 1.33292 0.00054 0.00000 0.01682 0.01712 1.35005 A33 1.62919 -0.00191 0.00000 0.00319 0.00391 1.63309 A34 2.25780 0.00069 0.00000 -0.00306 -0.00322 2.25458 A35 1.88815 0.00016 0.00000 -0.00250 -0.00255 1.88559 A36 2.13564 -0.00085 0.00000 0.00402 0.00388 2.13952 A37 2.01207 -0.00046 0.00000 -0.00434 -0.00401 2.00806 A38 1.96429 -0.00055 0.00000 0.01052 0.01034 1.97463 A39 1.93233 0.00118 0.00000 -0.00530 -0.00582 1.92652 A40 1.91765 -0.00010 0.00000 0.00031 0.00026 1.91791 A41 1.84118 -0.00063 0.00000 -0.00626 -0.00623 1.83495 A42 1.77797 0.00072 0.00000 0.00500 0.00526 1.78323 A43 1.96395 0.00085 0.00000 0.00452 0.00530 1.96925 A44 1.98898 -0.00046 0.00000 0.00641 0.00591 1.99489 A45 1.97491 -0.00051 0.00000 -0.00265 -0.00249 1.97242 A46 1.91838 -0.00140 0.00000 -0.00391 -0.00412 1.91427 A47 1.71286 0.00165 0.00000 -0.00637 -0.00674 1.70612 A48 1.88450 0.00010 0.00000 -0.00007 0.00003 1.88453 A49 1.88393 -0.00001 0.00000 -0.00157 -0.00157 1.88236 A50 2.26346 0.00042 0.00000 0.00134 0.00134 2.26480 A51 2.13547 -0.00040 0.00000 0.00014 0.00012 2.13560 A52 1.87625 0.00204 0.00000 -0.00026 -0.00030 1.87595 A53 2.27110 -0.00099 0.00000 0.00261 0.00261 2.27371 A54 2.13582 -0.00104 0.00000 -0.00229 -0.00229 2.13352 A55 1.89710 -0.00318 0.00000 0.00092 0.00078 1.89789 D1 -0.98293 0.00035 0.00000 0.05740 0.05704 -0.92589 D2 -1.65399 -0.00124 0.00000 -0.08098 -0.08027 -1.73426 D3 1.00641 0.00041 0.00000 0.00780 0.00770 1.01411 D4 1.09511 -0.00119 0.00000 0.09427 0.09339 1.18850 D5 0.42405 -0.00278 0.00000 -0.04410 -0.04392 0.38013 D6 3.08445 -0.00113 0.00000 0.04467 0.04404 3.12850 D7 -2.72563 0.00225 0.00000 0.00392 0.00434 -2.72129 D8 2.88650 0.00066 0.00000 -0.13445 -0.13297 2.75353 D9 -0.73629 0.00231 0.00000 -0.04568 -0.04500 -0.78129 D10 -0.38659 0.00069 0.00000 -0.07644 -0.07661 -0.46320 D11 1.84701 0.00012 0.00000 -0.08419 -0.08478 1.76223 D12 -2.48579 0.00046 0.00000 -0.08301 -0.08365 -2.56944 D13 -2.63536 0.00139 0.00000 -0.09127 -0.09102 -2.72637 D14 -0.40175 0.00081 0.00000 -0.09902 -0.09919 -0.50095 D15 1.54863 0.00115 0.00000 -0.09784 -0.09806 1.45057 D16 1.69100 0.00001 0.00000 -0.09734 -0.09675 1.59425 D17 -2.35858 -0.00056 0.00000 -0.10509 -0.10493 -2.46351 D18 -0.40819 -0.00022 0.00000 -0.10391 -0.10380 -0.51199 D19 -1.12584 0.00149 0.00000 0.02912 0.02959 -1.09625 D20 1.13590 0.00136 0.00000 0.03279 0.03328 1.16918 D21 3.03972 0.00196 0.00000 0.02160 0.02242 3.06214 D22 0.73052 0.00083 0.00000 0.09524 0.09366 0.82418 D23 2.99226 0.00069 0.00000 0.09891 0.09736 3.08961 D24 -1.38710 0.00130 0.00000 0.08772 0.08650 -1.30061 D25 2.96361 0.00094 0.00000 0.08013 0.08060 3.04421 D26 -1.05784 0.00081 0.00000 0.08380 0.08429 -0.97355 D27 0.84599 0.00141 0.00000 0.07261 0.07343 0.91942 D28 -0.63349 -0.00287 0.00000 0.06506 0.06515 -0.56834 D29 -2.83269 -0.00128 0.00000 0.06124 0.06130 -2.77138 D30 1.28856 -0.00062 0.00000 0.05831 0.05851 1.34706 D31 1.47418 -0.00136 0.00000 0.01686 0.01561 1.48979 D32 -0.72502 0.00023 0.00000 0.01304 0.01176 -0.71326 D33 -2.88696 0.00090 0.00000 0.01011 0.00897 -2.87799 D34 2.01928 -0.00078 0.00000 0.14894 0.15026 2.16954 D35 -0.17992 0.00081 0.00000 0.14512 0.14641 -0.03350 D36 -2.34186 0.00148 0.00000 0.14218 0.14362 -2.19824 D37 1.42290 -0.00078 0.00000 0.03086 0.03053 1.45342 D38 -0.72111 -0.00060 0.00000 0.00636 0.00672 -0.71439 D39 3.11594 -0.00365 0.00000 0.10554 0.10481 -3.06243 D40 2.00521 0.00043 0.00000 0.04132 0.04107 2.04628 D41 -0.13880 0.00061 0.00000 0.01682 0.01726 -0.12154 D42 -2.58493 -0.00244 0.00000 0.11599 0.11535 -2.46958 D43 -0.67310 -0.00058 0.00000 0.07400 0.07384 -0.59927 D44 -2.81711 -0.00039 0.00000 0.04950 0.05003 -2.76708 D45 1.01994 -0.00345 0.00000 0.14868 0.14812 1.16806 D46 -1.18725 -0.00236 0.00000 0.10942 0.10942 -1.07783 D47 1.04007 -0.00164 0.00000 0.10847 0.10866 1.14872 D48 -3.10478 -0.00209 0.00000 0.11039 0.11040 -2.99438 D49 2.87008 -0.00080 0.00000 0.09755 0.09752 2.96760 D50 -1.18579 -0.00008 0.00000 0.09660 0.09676 -1.08903 D51 0.95255 -0.00053 0.00000 0.09852 0.09850 1.05105 D52 1.00262 -0.00082 0.00000 0.08232 0.08188 1.08450 D53 -3.05325 -0.00010 0.00000 0.08137 0.08112 -2.97213 D54 -0.91492 -0.00055 0.00000 0.08330 0.08286 -0.83205 D55 -3.06117 0.00155 0.00000 -0.05279 -0.05280 -3.11397 D56 -0.84294 0.00051 0.00000 -0.04663 -0.04656 -0.88949 D57 1.13404 0.00180 0.00000 -0.03751 -0.03755 1.09648 D58 1.26137 0.00003 0.00000 -0.00485 -0.00472 1.25665 D59 -2.80358 -0.00101 0.00000 0.00131 0.00152 -2.80206 D60 -0.82661 0.00028 0.00000 0.01043 0.01053 -0.81608 D61 0.54102 0.00016 0.00000 -0.02119 -0.02118 0.51984 D62 2.75925 -0.00088 0.00000 -0.01503 -0.01494 2.74432 D63 -1.54696 0.00041 0.00000 -0.00591 -0.00594 -1.55289 D64 -0.01893 0.00022 0.00000 -0.07276 -0.07324 -0.09217 D65 -1.49682 -0.00135 0.00000 -0.09744 -0.09733 -1.59415 D66 1.70544 -0.00150 0.00000 -0.06853 -0.06868 1.63676 D67 1.62941 0.00007 0.00000 -0.04068 -0.04122 1.58819 D68 0.15152 -0.00150 0.00000 -0.06536 -0.06531 0.08622 D69 -2.92940 -0.00164 0.00000 -0.03645 -0.03666 -2.96605 D70 -1.73142 0.00186 0.00000 -0.01287 -0.01321 -1.74463 D71 3.07388 0.00029 0.00000 -0.03755 -0.03730 3.03658 D72 -0.00705 0.00015 0.00000 -0.00864 -0.00865 -0.01569 D73 -1.81633 -0.00076 0.00000 0.01136 0.01220 -1.80413 D74 1.29770 -0.00039 0.00000 0.00741 0.00811 1.30580 D75 2.96830 0.00139 0.00000 0.01913 0.01920 2.98749 D76 -0.20086 0.00177 0.00000 0.01517 0.01511 -0.18576 D77 0.02429 -0.00029 0.00000 -0.00516 -0.00532 0.01897 D78 3.13831 0.00009 0.00000 -0.00912 -0.00941 3.12890 D79 1.85877 0.00033 0.00000 0.02465 0.02380 1.88257 D80 -1.29027 0.00034 0.00000 0.03415 0.03341 -1.25686 D81 -0.01239 0.00003 0.00000 0.01953 0.01968 0.00729 D82 3.12175 0.00004 0.00000 0.02903 0.02929 -3.13214 D83 -3.09845 -0.00016 0.00000 0.04627 0.04631 -3.05214 D84 0.03569 -0.00015 0.00000 0.05577 0.05592 0.09161 D85 -0.47716 0.00040 0.00000 -0.03567 -0.03510 -0.51226 D86 1.75967 -0.00069 0.00000 -0.02672 -0.02635 1.73332 D87 -2.55928 -0.00027 0.00000 -0.03087 -0.03057 -2.58984 D88 -2.66501 0.00066 0.00000 -0.02298 -0.02268 -2.68770 D89 -0.42818 -0.00043 0.00000 -0.01402 -0.01393 -0.44212 D90 1.53606 0.00000 0.00000 -0.01817 -0.01815 1.51791 D91 1.61534 0.00071 0.00000 -0.02308 -0.02283 1.59251 D92 -2.43101 -0.00038 0.00000 -0.01413 -0.01408 -2.44509 D93 -0.46678 0.00004 0.00000 -0.01828 -0.01829 -0.48507 D94 -0.03212 0.00040 0.00000 0.01763 0.01789 -0.01423 D95 3.13459 0.00004 0.00000 0.02121 0.02159 -3.12701 D96 0.02779 -0.00027 0.00000 -0.02267 -0.02295 0.00484 D97 -3.10706 -0.00028 0.00000 -0.03129 -0.03165 -3.13871 Item Value Threshold Converged? Maximum Force 0.015804 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.325729 0.001800 NO RMS Displacement 0.066988 0.001200 NO Predicted change in Energy= 5.168214D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291993 -1.388049 0.398407 2 6 0 0.105206 -1.395531 0.418326 3 6 0 -0.905801 1.322535 0.421838 4 6 0 -1.912275 0.436997 -0.012463 5 1 0 -1.828510 -2.037658 -0.294786 6 1 0 -1.768215 -1.392885 1.377100 7 1 0 -2.205547 0.517791 -1.062095 8 1 0 -2.795573 0.303407 0.608646 9 6 0 1.203109 -0.222663 -2.151556 10 1 0 0.717642 -1.051048 -2.649260 11 6 0 0.838114 1.081863 -2.090690 12 1 0 -0.055103 1.559054 -2.467485 13 1 0 -0.411963 1.936555 -0.325830 14 1 0 0.630093 -1.753563 -0.462126 15 6 0 -0.141857 0.985449 1.612212 16 1 0 0.603079 1.726627 1.908816 17 1 0 -0.771480 0.727828 2.468107 18 6 0 0.756905 -0.487873 1.360169 19 1 0 1.793664 -0.248379 1.109918 20 1 0 0.734134 -0.852871 2.391234 21 6 0 2.580079 -0.334648 -1.619206 22 6 0 1.961463 1.845587 -1.496842 23 8 0 2.990766 0.937227 -1.226259 24 8 0 3.274278 -1.304923 -1.482851 25 8 0 2.061563 3.024339 -1.252813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397361 0.000000 3 C 2.738058 2.900006 0.000000 4 C 1.970877 2.759342 1.409179 0.000000 5 H 1.091035 2.158729 3.557505 2.492116 0.000000 6 H 1.088417 2.104510 3.004961 2.302196 1.792922 7 H 2.569022 3.345449 2.130496 1.092823 2.694669 8 H 2.272879 3.367066 2.155170 1.088044 2.689236 9 C 3.753128 3.030726 3.668445 3.836207 3.991556 10 H 3.666126 3.147035 4.207269 4.010416 3.605529 11 C 4.102856 3.601361 3.067891 3.507067 4.479684 12 H 4.292861 4.133180 3.021227 3.276466 4.560914 13 H 3.514536 3.453119 1.086233 2.144250 4.219234 14 H 2.137412 1.085766 3.550034 3.385910 2.480613 15 C 2.903382 2.674972 1.454038 2.464701 3.952292 16 H 3.946371 3.495328 2.156644 3.417816 4.993829 17 H 3.005250 3.078772 2.135166 2.745765 4.049543 18 C 2.435834 1.461378 2.631090 3.140705 3.438762 19 H 3.365469 2.155261 3.198177 3.932362 4.277249 20 H 2.891879 2.140654 3.361591 3.800658 3.896866 21 C 4.491476 3.376685 4.366174 4.833043 4.908155 22 C 4.963199 4.197429 3.489429 4.381022 5.557736 23 O 5.136971 4.058679 4.248284 5.075760 5.739600 24 O 4.939319 3.696715 5.291922 5.665391 5.290259 25 O 5.782909 5.114224 3.808653 4.901448 6.455563 6 7 8 9 10 6 H 0.000000 7 H 3.129155 0.000000 8 H 2.126827 1.784788 0.000000 9 C 4.759159 3.654331 4.887221 0.000000 10 H 4.744250 3.677687 4.979075 1.081486 0.000000 11 C 4.994286 3.261910 4.593048 1.355992 2.208128 12 H 5.140966 2.771960 4.306903 2.203956 2.728152 13 H 3.978009 2.402482 3.036776 3.256371 3.949698 14 H 3.043801 3.682372 4.136770 2.350782 2.298858 15 C 2.890811 3.410196 2.917967 4.175454 4.800647 16 H 3.954379 4.263330 3.907279 4.543829 5.338976 17 H 2.584802 3.816149 2.781129 5.113092 5.618659 18 C 2.682455 3.956621 3.716317 3.549880 4.048980 19 H 3.750769 4.615014 4.649392 3.314608 3.991682 20 H 2.753513 4.737712 4.119882 4.610210 5.044415 21 C 5.385664 4.892774 5.853894 1.480534 2.245643 22 C 5.714695 4.395000 5.425937 2.298131 3.356435 23 O 5.903795 5.215798 6.103304 2.323195 3.338453 24 O 5.797740 5.790320 6.618473 2.430678 2.821587 25 O 6.410578 4.952513 5.870287 3.476737 4.512757 11 12 13 14 15 11 C 0.000000 12 H 1.080519 0.000000 13 H 2.325494 2.203757 0.000000 14 H 3.276452 3.932479 3.836851 0.000000 15 C 3.831595 4.120738 2.175676 3.521502 0.000000 16 H 4.057956 4.428690 2.463335 4.211154 1.091902 17 H 4.847552 5.056105 3.065347 4.087539 1.093320 18 C 3.791978 4.415904 3.175956 2.222344 1.744127 19 H 3.595347 4.413907 3.420541 2.467955 2.349654 20 H 4.882791 5.481553 4.059170 2.993949 2.180288 21 C 2.294176 3.354082 3.972846 2.674808 4.426472 22 C 1.482512 2.256277 2.648150 3.974552 3.850975 23 O 2.324236 3.347332 3.658961 3.660195 4.227596 24 O 3.464263 4.500739 5.043238 2.869647 5.147349 25 O 2.443783 2.846535 2.856729 5.050014 4.149759 16 17 18 19 20 16 H 0.000000 17 H 1.788804 0.000000 18 C 2.286632 2.245309 0.000000 19 H 2.440570 3.062290 1.093093 0.000000 20 H 2.627492 2.184351 1.094000 1.769119 0.000000 21 C 4.539199 5.391468 3.496301 2.841480 4.445188 22 C 3.668496 4.943600 3.880530 3.347843 4.889288 23 O 4.019066 5.276995 3.702790 2.880354 4.624185 24 O 5.275320 6.009185 3.884263 3.167168 4.654591 25 O 3.715794 5.210119 4.567871 4.045362 5.483967 21 22 23 24 25 21 C 0.000000 22 C 2.269600 0.000000 23 O 1.393104 1.399214 0.000000 24 O 1.200808 3.413121 2.274523 0.000000 25 O 3.418464 1.207902 2.284767 4.501789 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588669 -1.121879 -0.581201 2 6 0 -1.469171 -1.473338 0.177627 3 6 0 -1.698725 1.409613 -0.036676 4 6 0 -2.470435 0.791082 -1.040504 5 1 0 -2.787378 -1.632967 -1.524420 6 1 0 -3.508257 -0.989320 -0.014248 7 1 0 -2.119126 0.920476 -2.067199 8 1 0 -3.553203 0.892066 -1.005085 9 6 0 1.074350 -0.659701 -1.255480 10 1 0 0.771692 -1.352643 -2.028681 11 6 0 1.029373 0.695503 -1.244766 12 1 0 0.614647 1.370540 -1.979509 13 1 0 -0.758059 1.867615 -0.328709 14 1 0 -0.642589 -1.967495 -0.323831 15 6 0 -1.801088 0.918656 1.328135 16 1 0 -1.197730 1.459041 2.060386 17 1 0 -2.833121 0.841645 1.680733 18 6 0 -1.256339 -0.735610 1.421043 19 1 0 -0.228060 -0.764337 1.790732 20 1 0 -1.915432 -1.062792 2.230600 21 6 0 1.875796 -1.097063 -0.089985 22 6 0 1.782421 1.170408 -0.059343 23 8 0 2.271392 0.041901 0.607872 24 8 0 2.152866 -2.205622 0.279162 25 8 0 1.987184 2.292740 0.337483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1111657 0.6392887 0.5243827 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 796.2008200912 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.018937 -0.003181 -0.006952 Ang= 2.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.817114332 A.U. after 15 cycles NFock= 15 Conv=0.25D-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 0.004367485 -0.019685073 0.005315037 2 6 -0.007306753 0.003246976 0.001198594 3 6 -0.002000601 -0.006427495 -0.000304249 4 6 -0.003688293 0.020473516 -0.001965360 5 1 0.001940295 0.001760879 -0.002392142 6 1 -0.000595723 0.003191966 0.000350810 7 1 0.000106225 -0.000057134 -0.000205005 8 1 0.002490680 -0.004331587 0.003601508 9 6 -0.000058676 0.014544524 -0.009238834 10 1 -0.001995418 0.000062929 0.002556612 11 6 0.004671493 -0.011956592 -0.003539762 12 1 0.000060562 0.000294640 -0.000412307 13 1 0.001645782 -0.000146242 0.001076861 14 1 0.002918768 0.001524134 0.001503608 15 6 0.000912634 -0.002262865 -0.002940590 16 1 -0.000847234 0.000458235 0.000381867 17 1 -0.000266336 0.000752386 -0.000339460 18 6 -0.002181680 0.001927588 0.002913959 19 1 -0.000149041 -0.000862529 -0.000542499 20 1 0.000438806 -0.000630143 -0.000154777 21 6 -0.001661383 -0.001775900 0.002481434 22 6 0.000683231 0.009393834 0.003136688 23 8 0.000095858 0.002711086 0.000910001 24 8 0.001234837 -0.000048680 -0.000664842 25 8 -0.000815518 -0.012158452 -0.002727151 ------------------------------------------------------------------- Cartesian Forces: Max 0.020473516 RMS 0.004976273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012483470 RMS 0.001813919 Search for a saddle point. Step number 60 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01065 0.00056 0.00271 0.00533 0.00892 Eigenvalues --- 0.01013 0.01200 0.01413 0.01840 0.01933 Eigenvalues --- 0.02426 0.02811 0.03017 0.03267 0.03383 Eigenvalues --- 0.03635 0.03982 0.04082 0.04386 0.04504 Eigenvalues --- 0.04668 0.05076 0.05422 0.05475 0.05806 Eigenvalues --- 0.05818 0.06228 0.06366 0.06600 0.06805 Eigenvalues --- 0.07331 0.07473 0.08089 0.09441 0.09767 Eigenvalues --- 0.10355 0.10829 0.11059 0.13314 0.14586 Eigenvalues --- 0.15288 0.17834 0.18243 0.21077 0.21581 Eigenvalues --- 0.23839 0.25080 0.25611 0.26676 0.28035 Eigenvalues --- 0.28152 0.28331 0.28714 0.28940 0.29007 Eigenvalues --- 0.29197 0.29339 0.29382 0.29455 0.29564 Eigenvalues --- 0.30919 0.32173 0.34174 0.39258 0.42618 Eigenvalues --- 0.44154 0.64085 0.80054 4.64142 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D9 D42 1 0.52755 -0.27805 -0.22866 0.20989 -0.20025 D8 A21 D21 A5 R21 1 0.18966 -0.15230 0.14608 -0.14572 -0.14467 RFO step: Lambda0=8.576019746D-03 Lambda=-2.99875153D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.05761020 RMS(Int)= 0.00162881 Iteration 2 RMS(Cart)= 0.00193369 RMS(Int)= 0.00051288 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00051288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 -0.00388 0.00000 0.03057 0.03037 2.67100 R2 3.72442 0.00932 0.00000 -0.19369 -0.19389 3.53053 R3 2.06176 -0.00048 0.00000 -0.00010 -0.00010 2.06166 R4 2.05681 0.00056 0.00000 0.00231 0.00231 2.05912 R5 5.72724 0.00491 0.00000 0.08850 0.08822 5.81546 R6 2.05180 -0.00031 0.00000 0.00180 0.00180 2.05361 R7 2.76160 -0.00074 0.00000 -0.02456 -0.02444 2.73717 R8 2.66296 -0.00590 0.00000 0.02897 0.02898 2.69194 R9 5.79747 0.00332 0.00000 0.07092 0.07120 5.86867 R10 2.05268 -0.00007 0.00000 0.00124 0.00124 2.05392 R11 2.74773 -0.00176 0.00000 -0.02509 -0.02499 2.72274 R12 2.06514 0.00017 0.00000 0.00107 0.00107 2.06620 R13 2.05610 0.00056 0.00000 0.00178 0.00178 2.05788 R14 2.04371 -0.00033 0.00000 -0.00063 -0.00063 2.04308 R15 2.56245 -0.01042 0.00000 0.00292 0.00302 2.56547 R16 2.79780 0.00164 0.00000 -0.00178 -0.00174 2.79606 R17 2.04189 0.00022 0.00000 0.00138 0.00138 2.04327 R18 2.80154 -0.00029 0.00000 -0.00716 -0.00713 2.79441 R19 2.06340 -0.00016 0.00000 -0.00154 -0.00154 2.06185 R20 2.06608 -0.00029 0.00000 -0.00176 -0.00176 2.06431 R21 3.29592 -0.00250 0.00000 0.08663 0.08680 3.38272 R22 2.06565 -0.00021 0.00000 -0.00129 -0.00129 2.06436 R23 2.06736 0.00006 0.00000 -0.00277 -0.00277 2.06459 R24 2.63259 -0.00002 0.00000 0.00138 0.00130 2.63388 R25 2.26920 0.00068 0.00000 0.00241 0.00241 2.27160 R26 2.64413 -0.00276 0.00000 0.00153 0.00145 2.64558 R27 2.28260 -0.01248 0.00000 -0.00391 -0.00391 2.27870 A1 1.89929 -0.00254 0.00000 0.03193 0.03146 1.93075 A2 2.09158 0.00032 0.00000 -0.02192 -0.02263 2.06895 A3 2.00937 0.00061 0.00000 -0.03424 -0.03618 1.97319 A4 1.83810 0.00070 0.00000 0.00265 0.00321 1.84131 A5 1.62469 -0.00059 0.00000 0.05698 0.05809 1.68278 A6 1.93211 0.00097 0.00000 -0.00753 -0.00922 1.92288 A7 1.92629 0.00125 0.00000 -0.00076 -0.00126 1.92503 A8 2.06414 0.00090 0.00000 0.01574 0.01557 2.07972 A9 2.03953 0.00094 0.00000 -0.00652 -0.00619 2.03334 A10 0.74496 -0.00022 0.00000 0.01347 0.01409 0.75905 A11 1.71589 -0.00095 0.00000 -0.00796 -0.00841 1.70747 A12 2.10813 -0.00154 0.00000 -0.00827 -0.00848 2.09965 A13 1.67528 0.00071 0.00000 -0.02367 -0.02350 1.65178 A14 2.05760 0.00031 0.00000 0.00108 0.00078 2.05837 A15 2.07359 0.00069 0.00000 -0.01324 -0.01322 2.06037 A16 0.67964 0.00028 0.00000 -0.00353 -0.00302 0.67662 A17 1.93224 -0.00063 0.00000 0.01252 0.01184 1.94408 A18 2.04394 -0.00057 0.00000 -0.00175 -0.00197 2.04196 A19 1.86803 -0.00051 0.00000 0.03691 0.03724 1.90527 A20 1.93173 0.00007 0.00000 -0.00140 -0.00119 1.93055 A21 1.59360 -0.00200 0.00000 0.05209 0.05293 1.64653 A22 2.02776 -0.00020 0.00000 -0.02128 -0.02215 2.00561 A23 2.07265 0.00101 0.00000 -0.02973 -0.03194 2.04070 A24 1.91719 0.00107 0.00000 -0.01388 -0.01522 1.90196 A25 1.50193 -0.00059 0.00000 -0.00693 -0.00615 1.49578 A26 1.80980 0.00084 0.00000 -0.01058 -0.01187 1.79793 A27 1.57355 -0.00158 0.00000 -0.02950 -0.02925 1.54430 A28 2.26104 -0.00009 0.00000 0.00245 0.00222 2.26326 A29 2.12354 -0.00035 0.00000 0.00571 0.00522 2.12876 A30 1.88281 0.00067 0.00000 0.00059 0.00014 1.88295 A31 1.83925 0.00033 0.00000 0.01043 0.00916 1.84841 A32 1.35005 0.00053 0.00000 0.06150 0.06203 1.41208 A33 1.63309 -0.00152 0.00000 -0.06813 -0.06747 1.56563 A34 2.25458 0.00034 0.00000 -0.00601 -0.00708 2.24749 A35 1.88559 0.00062 0.00000 0.00115 0.00096 1.88655 A36 2.13952 -0.00093 0.00000 0.00354 0.00469 2.14421 A37 2.00806 -0.00055 0.00000 0.01605 0.01603 2.02409 A38 1.97463 -0.00044 0.00000 0.00898 0.00871 1.98334 A39 1.92652 0.00079 0.00000 -0.00381 -0.00425 1.92227 A40 1.91791 -0.00004 0.00000 0.01219 0.01168 1.92959 A41 1.83495 0.00008 0.00000 -0.00836 -0.00825 1.82670 A42 1.78323 0.00034 0.00000 -0.03240 -0.03213 1.75110 A43 1.96925 -0.00016 0.00000 -0.01473 -0.01463 1.95463 A44 1.99489 -0.00046 0.00000 0.00691 0.00663 2.00152 A45 1.97242 -0.00031 0.00000 0.02591 0.02535 1.99777 A46 1.91427 -0.00016 0.00000 -0.00285 -0.00301 1.91126 A47 1.70612 0.00136 0.00000 -0.03563 -0.03516 1.67096 A48 1.88453 -0.00001 0.00000 0.01551 0.01499 1.89951 A49 1.88236 -0.00005 0.00000 -0.00187 -0.00189 1.88047 A50 2.26480 0.00074 0.00000 0.00432 0.00432 2.26912 A51 2.13560 -0.00068 0.00000 -0.00273 -0.00276 2.13284 A52 1.87595 0.00157 0.00000 -0.00003 -0.00006 1.87589 A53 2.27371 -0.00065 0.00000 0.00348 0.00347 2.27718 A54 2.13352 -0.00092 0.00000 -0.00346 -0.00347 2.13005 A55 1.89789 -0.00280 0.00000 0.00094 0.00076 1.89865 D1 -0.92589 -0.00012 0.00000 0.01808 0.01855 -0.90734 D2 -1.73426 -0.00035 0.00000 0.00308 0.00309 -1.73116 D3 1.01411 0.00009 0.00000 0.00359 0.00343 1.01754 D4 1.18850 -0.00114 0.00000 0.03336 0.03324 1.22174 D5 0.38013 -0.00137 0.00000 0.01836 0.01779 0.39792 D6 3.12850 -0.00093 0.00000 0.01887 0.01812 -3.13656 D7 -2.72129 0.00173 0.00000 -0.05223 -0.05102 -2.77231 D8 2.75353 0.00150 0.00000 -0.06723 -0.06647 2.68705 D9 -0.78129 0.00194 0.00000 -0.06672 -0.06614 -0.84743 D10 -0.46320 0.00073 0.00000 -0.01093 -0.01089 -0.47409 D11 1.76223 0.00016 0.00000 -0.01255 -0.01303 1.74920 D12 -2.56944 0.00050 0.00000 -0.00617 -0.00728 -2.57672 D13 -2.72637 0.00148 0.00000 -0.00603 -0.00543 -2.73180 D14 -0.50095 0.00091 0.00000 -0.00765 -0.00757 -0.50852 D15 1.45057 0.00125 0.00000 -0.00127 -0.00182 1.44875 D16 1.59425 0.00053 0.00000 -0.01673 -0.01572 1.57853 D17 -2.46351 -0.00004 0.00000 -0.01834 -0.01786 -2.48137 D18 -0.51199 0.00030 0.00000 -0.01196 -0.01211 -0.52410 D19 -1.09625 0.00115 0.00000 -0.11078 -0.11072 -1.20698 D20 1.16918 0.00100 0.00000 -0.11124 -0.11120 1.05798 D21 3.06214 0.00135 0.00000 -0.11912 -0.11903 2.94312 D22 0.82418 0.00121 0.00000 -0.08679 -0.08677 0.73741 D23 3.08961 0.00105 0.00000 -0.08725 -0.08724 3.00237 D24 -1.30061 0.00141 0.00000 -0.09513 -0.09508 -1.39568 D25 3.04421 0.00007 0.00000 -0.09875 -0.09870 2.94550 D26 -0.97355 -0.00009 0.00000 -0.09921 -0.09918 -1.07273 D27 0.91942 0.00027 0.00000 -0.10709 -0.10701 0.81241 D28 -0.56834 -0.00215 0.00000 0.01068 0.01065 -0.55768 D29 -2.77138 -0.00140 0.00000 0.02153 0.02184 -2.74954 D30 1.34706 -0.00075 0.00000 -0.02688 -0.02693 1.32013 D31 1.48979 -0.00086 0.00000 0.00176 0.00112 1.49091 D32 -0.71326 -0.00011 0.00000 0.01262 0.01231 -0.70094 D33 -2.87799 0.00054 0.00000 -0.03579 -0.03647 -2.91446 D34 2.16954 -0.00110 0.00000 0.01692 0.01673 2.18627 D35 -0.03350 -0.00035 0.00000 0.02778 0.02792 -0.00558 D36 -2.19824 0.00030 0.00000 -0.02063 -0.02086 -2.21910 D37 1.45342 -0.00063 0.00000 0.01246 0.01229 1.46571 D38 -0.71439 -0.00016 0.00000 -0.00032 -0.00005 -0.71444 D39 -3.06243 -0.00295 0.00000 0.08618 0.08534 -2.97709 D40 2.04628 0.00011 0.00000 -0.01143 -0.01148 2.03480 D41 -0.12154 0.00057 0.00000 -0.02422 -0.02382 -0.14536 D42 -2.46958 -0.00221 0.00000 0.06228 0.06157 -2.40800 D43 -0.59927 -0.00062 0.00000 0.01867 0.01864 -0.58063 D44 -2.76708 -0.00016 0.00000 0.00588 0.00629 -2.76079 D45 1.16806 -0.00295 0.00000 0.09238 0.09169 1.25975 D46 -1.07783 -0.00130 0.00000 -0.04493 -0.04554 -1.12337 D47 1.14872 -0.00088 0.00000 -0.04120 -0.04039 1.10833 D48 -2.99438 -0.00153 0.00000 -0.02641 -0.02702 -3.02140 D49 2.96760 -0.00056 0.00000 -0.08517 -0.08561 2.88199 D50 -1.08903 -0.00014 0.00000 -0.08144 -0.08047 -1.16950 D51 1.05105 -0.00079 0.00000 -0.06665 -0.06709 0.98396 D52 1.08450 -0.00039 0.00000 -0.06765 -0.06844 1.01606 D53 -2.97213 0.00003 0.00000 -0.06391 -0.06330 -3.03543 D54 -0.83205 -0.00062 0.00000 -0.04912 -0.04992 -0.88198 D55 -3.11397 0.00119 0.00000 -0.04833 -0.04849 3.12073 D56 -0.88949 0.00023 0.00000 -0.00838 -0.00825 -0.89774 D57 1.09648 0.00088 0.00000 -0.04560 -0.04551 1.05097 D58 1.25665 0.00031 0.00000 -0.01893 -0.01890 1.23775 D59 -2.80206 -0.00065 0.00000 0.02102 0.02134 -2.78072 D60 -0.81608 0.00001 0.00000 -0.01620 -0.01592 -0.83200 D61 0.51984 0.00021 0.00000 -0.01929 -0.01947 0.50037 D62 2.74432 -0.00074 0.00000 0.02066 0.02077 2.76509 D63 -1.55289 -0.00009 0.00000 -0.01656 -0.01649 -1.56938 D64 -0.09217 0.00028 0.00000 0.07325 0.07298 -0.01920 D65 -1.59415 -0.00076 0.00000 -0.01424 -0.01395 -1.60810 D66 1.63676 -0.00107 0.00000 0.00242 0.00239 1.63915 D67 1.58819 0.00017 0.00000 0.05572 0.05531 1.64351 D68 0.08622 -0.00086 0.00000 -0.03177 -0.03162 0.05460 D69 -2.96605 -0.00117 0.00000 -0.01510 -0.01528 -2.98133 D70 -1.74463 0.00152 0.00000 0.10873 0.10861 -1.63602 D71 3.03658 0.00049 0.00000 0.02124 0.02168 3.05826 D72 -0.01569 0.00018 0.00000 0.03791 0.03802 0.02233 D73 -1.80413 -0.00059 0.00000 -0.01776 -0.01675 -1.82088 D74 1.30580 -0.00015 0.00000 -0.02790 -0.02712 1.27869 D75 2.98749 0.00107 0.00000 0.00890 0.00912 2.99662 D76 -0.18576 0.00150 0.00000 -0.00124 -0.00125 -0.18700 D77 0.01897 -0.00018 0.00000 -0.03870 -0.03887 -0.01990 D78 3.12890 0.00026 0.00000 -0.04885 -0.04924 3.07966 D79 1.88257 -0.00019 0.00000 -0.03802 -0.03840 1.84417 D80 -1.25686 -0.00012 0.00000 -0.02789 -0.02826 -1.28512 D81 0.00729 -0.00009 0.00000 -0.02473 -0.02463 -0.01734 D82 -3.13214 -0.00003 0.00000 -0.01460 -0.01448 3.13656 D83 -3.05214 -0.00045 0.00000 -0.00882 -0.00875 -3.06089 D84 0.09161 -0.00039 0.00000 0.00131 0.00140 0.09301 D85 -0.51226 0.00018 0.00000 0.02496 0.02506 -0.48721 D86 1.73332 -0.00070 0.00000 0.02019 0.02001 1.75333 D87 -2.58984 -0.00016 0.00000 0.02067 0.02039 -2.56946 D88 -2.68770 0.00034 0.00000 0.01300 0.01331 -2.67438 D89 -0.44212 -0.00054 0.00000 0.00823 0.00827 -0.43385 D90 1.51791 0.00000 0.00000 0.00871 0.00864 1.52655 D91 1.59251 0.00022 0.00000 0.01552 0.01575 1.60826 D92 -2.44509 -0.00066 0.00000 0.01075 0.01071 -2.43438 D93 -0.48507 -0.00012 0.00000 0.01123 0.01108 -0.47399 D94 -0.01423 0.00015 0.00000 0.02271 0.02299 0.00876 D95 -3.12701 -0.00027 0.00000 0.03179 0.03222 -3.09479 D96 0.00484 -0.00001 0.00000 -0.00005 -0.00028 0.00456 D97 -3.13871 -0.00007 0.00000 -0.00918 -0.00937 3.13511 Item Value Threshold Converged? Maximum Force 0.012483 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.290565 0.001800 NO RMS Displacement 0.057562 0.001200 NO Predicted change in Energy= 2.817815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337295 -1.325771 0.389244 2 6 0 0.073212 -1.415491 0.403920 3 6 0 -0.870731 1.328732 0.443442 4 6 0 -1.881679 0.421611 0.014071 5 1 0 -1.892740 -1.959330 -0.303812 6 1 0 -1.778696 -1.379899 1.384007 7 1 0 -2.170830 0.517618 -1.036011 8 1 0 -2.781178 0.360616 0.624863 9 6 0 1.245274 -0.228924 -2.182350 10 1 0 0.807256 -1.084669 -2.677054 11 6 0 0.823257 1.060883 -2.145613 12 1 0 -0.072041 1.492751 -2.571092 13 1 0 -0.375388 1.933676 -0.311544 14 1 0 0.588830 -1.794479 -0.474413 15 6 0 -0.102314 0.983132 1.612221 16 1 0 0.676088 1.691853 1.899052 17 1 0 -0.715213 0.716111 2.476146 18 6 0 0.765542 -0.559542 1.345210 19 1 0 1.807918 -0.352624 1.092234 20 1 0 0.714510 -0.894779 2.383786 21 6 0 2.584285 -0.286940 -1.555504 22 6 0 1.889174 1.875247 -1.523276 23 8 0 2.933945 1.008941 -1.179891 24 8 0 3.291338 -1.232355 -1.329091 25 8 0 1.939249 3.058799 -1.298036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413433 0.000000 3 C 2.695738 2.902301 0.000000 4 C 1.868275 2.710816 1.424516 0.000000 5 H 1.090983 2.159077 3.523386 2.402093 0.000000 6 H 1.089641 2.095567 3.007615 2.265561 1.788149 7 H 2.474714 3.293331 2.130011 1.093388 2.597829 8 H 2.232536 3.369111 2.149411 1.088983 2.652152 9 C 3.806025 3.077411 3.714640 3.876248 4.046028 10 H 3.749588 3.184441 4.286916 4.091627 3.699634 11 C 4.097511 3.632507 3.105567 3.519884 4.459883 12 H 4.278846 4.162891 3.122855 3.332447 4.513576 13 H 3.469922 3.453990 1.086888 2.158999 4.178267 14 H 2.162302 1.086721 3.567524 3.354562 2.492885 15 C 2.889962 2.691504 1.440814 2.456731 3.941432 16 H 3.929285 3.500638 2.154833 3.421818 4.978215 17 H 2.985202 3.075624 2.128703 2.740289 4.033947 18 C 2.433701 1.448446 2.656342 3.121277 3.427119 19 H 3.366538 2.147713 3.228475 3.921097 4.269113 20 H 2.893761 2.145291 3.349914 3.753482 3.892840 21 C 4.498889 3.379121 4.306195 4.786486 4.940382 22 C 4.930959 4.223832 3.432744 4.323867 5.522133 23 O 5.114348 4.070641 4.148860 4.996072 5.733676 24 O 4.938182 3.659672 5.198448 5.594622 5.334263 25 O 5.727749 5.137900 3.731201 4.824508 6.391732 6 7 8 9 10 6 H 0.000000 7 H 3.100133 0.000000 8 H 2.147245 1.776422 0.000000 9 C 4.815396 3.679835 4.943715 0.000000 10 H 4.823539 3.758902 5.086095 1.081153 0.000000 11 C 5.018545 3.238967 4.599767 1.357590 2.210448 12 H 5.177606 2.777098 4.339963 2.202409 2.725342 13 H 3.977933 2.398684 3.023111 3.286837 4.013065 14 H 3.038220 3.643749 4.148470 2.408097 2.324472 15 C 2.906244 3.392431 2.922107 4.205216 4.847783 16 H 3.965716 4.254217 3.917708 4.546559 5.354160 17 H 2.591723 3.807028 2.796754 5.141807 5.667115 18 C 2.673507 3.931000 3.734275 3.575350 4.056613 19 H 3.742223 4.595343 4.667649 3.324871 3.967966 20 H 2.729648 4.692021 4.109703 4.644854 5.065251 21 C 5.373164 4.850598 5.827651 1.479612 2.247683 22 C 5.701013 4.308621 5.359179 2.297069 3.356018 23 O 5.872744 5.130383 6.028274 2.321389 3.338789 24 O 5.752210 5.743133 6.575024 2.433373 2.830103 25 O 6.381106 4.839319 5.767162 3.474584 4.511256 11 12 13 14 15 11 C 0.000000 12 H 1.081250 0.000000 13 H 2.358458 2.322066 0.000000 14 H 3.316769 3.954580 3.854268 0.000000 15 C 3.870922 4.214349 2.163094 3.542152 0.000000 16 H 4.096230 4.536687 2.459841 4.218467 1.091086 17 H 4.883279 5.146985 3.060909 4.087712 1.092388 18 C 3.849019 4.500097 3.203544 2.206201 1.790060 19 H 3.667589 4.512163 3.458986 2.453468 2.388225 20 H 4.934764 5.556058 4.056210 2.999093 2.188393 21 C 2.294793 3.354815 3.903618 2.724568 4.343429 22 C 1.478740 2.256233 2.569037 4.032109 3.820109 23 O 2.321707 3.347457 3.544128 3.722422 4.124976 24 O 3.466565 4.503453 4.950155 2.889638 5.007651 25 O 2.440388 2.849293 2.756195 5.104537 4.116548 16 17 18 19 20 16 H 0.000000 17 H 1.794666 0.000000 18 C 2.320242 2.258084 0.000000 19 H 2.472222 3.069788 1.092410 0.000000 20 H 2.631940 2.155831 1.092533 1.776959 0.000000 21 C 4.414838 5.305375 3.434571 2.759996 4.402674 22 C 3.635594 4.911396 3.926698 3.436700 4.931330 23 O 3.878682 5.173849 3.679435 2.878254 4.609755 24 O 5.080495 5.859079 3.739546 2.972755 4.532048 25 O 3.699390 5.174824 4.632141 4.167546 5.539547 21 22 23 24 25 21 C 0.000000 22 C 2.271403 0.000000 23 O 1.393791 1.399981 0.000000 24 O 1.202081 3.414816 2.274511 0.000000 25 O 3.417064 1.205834 2.281512 4.499235 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.619628 -0.966620 -0.667493 2 6 0 -1.517452 -1.468923 0.060995 3 6 0 -1.633244 1.431051 0.070905 4 6 0 -2.429467 0.867616 -0.967274 5 1 0 -2.840353 -1.400276 -1.643948 6 1 0 -3.529635 -0.898978 -0.071985 7 1 0 -2.065392 1.056275 -1.980859 8 1 0 -3.499249 1.068174 -0.932247 9 6 0 1.120863 -0.652852 -1.296865 10 1 0 0.832452 -1.335631 -2.083964 11 6 0 1.073899 0.703568 -1.265765 12 1 0 0.691972 1.385168 -2.013198 13 1 0 -0.677644 1.871069 -0.202110 14 1 0 -0.716089 -1.973542 -0.472052 15 6 0 -1.737812 0.861137 1.390076 16 1 0 -1.098381 1.305253 2.154508 17 1 0 -2.765509 0.777463 1.750838 18 6 0 -1.268565 -0.865952 1.354238 19 1 0 -0.244079 -0.973224 1.717942 20 1 0 -1.957163 -1.182603 2.141127 21 6 0 1.839343 -1.110504 -0.087075 22 6 0 1.786536 1.160032 -0.053139 23 8 0 2.228199 0.020162 0.629194 24 8 0 2.054701 -2.224957 0.308668 25 8 0 1.989880 2.273486 0.362679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1072992 0.6478794 0.5317143 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 797.9357742063 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.13D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.019118 0.002292 0.008945 Ang= -2.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.814476373 A.U. after 15 cycles NFock= 15 Conv=0.42D-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 0.000208137 -0.011860920 0.003014026 2 6 -0.001379524 0.003224511 0.002160827 3 6 0.002952895 -0.005129615 0.000649883 4 6 -0.002920323 0.010266819 -0.001303990 5 1 0.001415235 0.000616741 -0.001792729 6 1 -0.001569210 0.002180199 0.000664352 7 1 0.000095819 -0.000614921 -0.000187659 8 1 0.000612758 -0.002642233 0.003121460 9 6 -0.002080786 0.014023778 -0.005567092 10 1 -0.001882530 -0.000011169 0.001943767 11 6 0.004804649 -0.013140569 -0.005507003 12 1 0.000128433 0.000681508 0.000423457 13 1 0.000291564 0.000440555 0.000764230 14 1 0.001366634 0.003012564 0.000067260 15 6 -0.001696407 0.001268175 -0.002365837 16 1 -0.000596935 0.000457647 0.000196627 17 1 0.000022216 0.000604409 -0.000212348 18 6 -0.000300907 -0.001049546 0.000054702 19 1 0.000310682 -0.001669665 0.000574286 20 1 -0.000624222 -0.000057317 0.000025879 21 6 -0.000280990 -0.001426231 0.002272741 22 6 0.000992476 0.006210688 0.004113608 23 8 -0.000054864 0.001654061 0.000555900 24 8 0.000306650 0.000726704 -0.001311715 25 8 -0.000121451 -0.007766171 -0.002354631 ------------------------------------------------------------------- Cartesian Forces: Max 0.014023778 RMS 0.003610056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011466724 RMS 0.001391378 Search for a saddle point. Step number 61 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01389 0.00033 0.00193 0.00557 0.00856 Eigenvalues --- 0.01015 0.01216 0.01412 0.01854 0.01960 Eigenvalues --- 0.02417 0.02795 0.03002 0.03278 0.03390 Eigenvalues --- 0.03621 0.03982 0.04091 0.04398 0.04506 Eigenvalues --- 0.04671 0.05091 0.05460 0.05484 0.05793 Eigenvalues --- 0.05833 0.06218 0.06359 0.06626 0.06818 Eigenvalues --- 0.07379 0.07469 0.08090 0.09444 0.09770 Eigenvalues --- 0.10356 0.10868 0.11067 0.13313 0.14590 Eigenvalues --- 0.15284 0.17858 0.18346 0.21140 0.21635 Eigenvalues --- 0.23914 0.25113 0.25626 0.26716 0.28035 Eigenvalues --- 0.28154 0.28332 0.28722 0.28944 0.29009 Eigenvalues --- 0.29200 0.29340 0.29389 0.29457 0.29565 Eigenvalues --- 0.30932 0.32162 0.34214 0.39257 0.42630 Eigenvalues --- 0.44128 0.64091 0.80128 4.64192 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D42 D9 1 0.53328 -0.28137 -0.23549 -0.22213 0.19659 D8 A21 R21 A5 D21 1 0.18249 -0.16434 -0.15140 -0.15027 0.13783 RFO step: Lambda0=2.893145851D-03 Lambda=-2.72624039D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.08054717 RMS(Int)= 0.00267807 Iteration 2 RMS(Cart)= 0.00339028 RMS(Int)= 0.00071825 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00071823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67100 -0.00030 0.00000 0.03878 0.03863 2.70963 R2 3.53053 0.00356 0.00000 -0.14743 -0.14727 3.38326 R3 2.06166 0.00006 0.00000 0.00122 0.00122 2.06288 R4 2.05912 0.00113 0.00000 0.00712 0.00712 2.06624 R5 5.81546 0.00321 0.00000 0.07745 0.07753 5.89300 R6 2.05361 -0.00046 0.00000 -0.00080 -0.00080 2.05280 R7 2.73717 -0.00185 0.00000 -0.03753 -0.03734 2.69982 R8 2.69194 -0.00133 0.00000 0.03881 0.03926 2.73120 R9 5.86867 0.00282 0.00000 0.11918 0.11897 5.98764 R10 2.05392 -0.00015 0.00000 0.00255 0.00255 2.05647 R11 2.72274 -0.00272 0.00000 -0.03396 -0.03413 2.68861 R12 2.06620 0.00011 0.00000 0.00120 0.00120 2.06740 R13 2.05788 0.00139 0.00000 0.00711 0.00711 2.06499 R14 2.04308 -0.00012 0.00000 -0.00011 -0.00011 2.04297 R15 2.56547 -0.01147 0.00000 0.00227 0.00253 2.56800 R16 2.79606 0.00154 0.00000 0.00276 0.00262 2.79868 R17 2.04327 -0.00001 0.00000 -0.00031 -0.00031 2.04296 R18 2.79441 0.00131 0.00000 -0.00026 0.00014 2.79455 R19 2.06185 -0.00008 0.00000 -0.00089 -0.00089 2.06097 R20 2.06431 -0.00033 0.00000 -0.00296 -0.00296 2.06135 R21 3.38272 0.00021 0.00000 0.09440 0.09432 3.47704 R22 2.06436 -0.00016 0.00000 -0.00174 -0.00174 2.06261 R23 2.06459 0.00007 0.00000 -0.00216 -0.00216 2.06243 R24 2.63388 -0.00057 0.00000 -0.00407 -0.00457 2.62931 R25 2.27160 -0.00063 0.00000 0.00237 0.00237 2.27397 R26 2.64558 -0.00235 0.00000 -0.00152 -0.00168 2.64390 R27 2.27870 -0.00807 0.00000 -0.00983 -0.00983 2.26886 A1 1.93075 -0.00229 0.00000 0.01656 0.01532 1.94607 A2 2.06895 0.00024 0.00000 -0.02923 -0.02925 2.03970 A3 1.97319 0.00110 0.00000 -0.02478 -0.02573 1.94746 A4 1.84131 0.00063 0.00000 0.01256 0.01317 1.85448 A5 1.68278 -0.00029 0.00000 0.04783 0.04871 1.73149 A6 1.92288 0.00037 0.00000 -0.00352 -0.00512 1.91776 A7 1.92503 0.00078 0.00000 0.01289 0.01224 1.93727 A8 2.07972 0.00008 0.00000 0.01221 0.01227 2.09199 A9 2.03334 0.00137 0.00000 0.00228 0.00179 2.03514 A10 0.75905 -0.00059 0.00000 -0.01811 -0.01742 0.74163 A11 1.70747 -0.00053 0.00000 0.00845 0.00843 1.71590 A12 2.09965 -0.00123 0.00000 -0.01156 -0.01123 2.08842 A13 1.65178 0.00049 0.00000 -0.00449 -0.00499 1.64679 A14 2.05837 0.00022 0.00000 0.00419 0.00394 2.06231 A15 2.06037 0.00058 0.00000 0.00007 0.00063 2.06100 A16 0.67662 0.00021 0.00000 0.00361 0.00443 0.68105 A17 1.94408 -0.00002 0.00000 0.00478 0.00383 1.94791 A18 2.04196 -0.00023 0.00000 -0.00330 -0.00378 2.03819 A19 1.90527 -0.00019 0.00000 0.03071 0.03097 1.93624 A20 1.93055 -0.00034 0.00000 -0.00615 -0.00615 1.92440 A21 1.64653 -0.00130 0.00000 0.05238 0.05310 1.69964 A22 2.00561 -0.00015 0.00000 -0.02864 -0.02924 1.97637 A23 2.04070 0.00096 0.00000 -0.02515 -0.02688 2.01382 A24 1.90196 0.00074 0.00000 -0.00687 -0.00787 1.89410 A25 1.49578 -0.00071 0.00000 -0.01700 -0.01536 1.48042 A26 1.79793 0.00100 0.00000 0.00667 0.00455 1.80248 A27 1.54430 -0.00091 0.00000 -0.02063 -0.02061 1.52369 A28 2.26326 -0.00029 0.00000 0.00031 -0.00020 2.26305 A29 2.12876 -0.00044 0.00000 0.00603 0.00546 2.13421 A30 1.88295 0.00082 0.00000 -0.00191 -0.00138 1.88157 A31 1.84841 0.00015 0.00000 -0.01673 -0.01975 1.82866 A32 1.41208 0.00014 0.00000 0.08008 0.08085 1.49293 A33 1.56563 -0.00105 0.00000 -0.08216 -0.08087 1.48476 A34 2.24749 0.00031 0.00000 -0.00423 -0.00458 2.24292 A35 1.88655 0.00065 0.00000 -0.00062 -0.00182 1.88473 A36 2.14421 -0.00091 0.00000 0.00534 0.00692 2.15113 A37 2.02409 -0.00022 0.00000 0.01072 0.01083 2.03492 A38 1.98334 -0.00018 0.00000 0.01283 0.01317 1.99651 A39 1.92227 -0.00010 0.00000 0.00197 -0.00003 1.92224 A40 1.92959 -0.00013 0.00000 0.00867 0.00796 1.93755 A41 1.82670 0.00028 0.00000 -0.00482 -0.00409 1.82261 A42 1.75110 0.00050 0.00000 -0.03827 -0.03748 1.71362 A43 1.95463 -0.00062 0.00000 -0.01362 -0.01451 1.94012 A44 2.00152 -0.00017 0.00000 0.01585 0.01617 2.01769 A45 1.99777 -0.00018 0.00000 0.01374 0.01283 2.01059 A46 1.91126 0.00030 0.00000 0.00134 0.00139 1.91265 A47 1.67096 0.00102 0.00000 -0.04160 -0.04078 1.63018 A48 1.89951 -0.00015 0.00000 0.01508 0.01450 1.91401 A49 1.88047 0.00033 0.00000 0.00041 0.00028 1.88075 A50 2.26912 -0.00002 0.00000 -0.00541 -0.00533 2.26379 A51 2.13284 -0.00030 0.00000 0.00513 0.00517 2.13800 A52 1.87589 0.00102 0.00000 0.00036 0.00102 1.87690 A53 2.27718 -0.00068 0.00000 -0.00302 -0.00334 2.27383 A54 2.13005 -0.00033 0.00000 0.00260 0.00225 2.13231 A55 1.89865 -0.00281 0.00000 0.00114 0.00089 1.89954 D1 -0.90734 0.00006 0.00000 -0.00528 -0.00472 -0.91205 D2 -1.73116 0.00042 0.00000 0.01023 0.01032 -1.72084 D3 1.01754 0.00071 0.00000 0.01529 0.01532 1.03286 D4 1.22174 -0.00089 0.00000 0.00370 0.00364 1.22538 D5 0.39792 -0.00054 0.00000 0.01921 0.01867 0.41659 D6 -3.13656 -0.00025 0.00000 0.02426 0.02368 -3.11289 D7 -2.77231 0.00112 0.00000 -0.05926 -0.05827 -2.83058 D8 2.68705 0.00148 0.00000 -0.04376 -0.04323 2.64382 D9 -0.84743 0.00177 0.00000 -0.03870 -0.03823 -0.88566 D10 -0.47409 0.00067 0.00000 0.02965 0.03021 -0.44388 D11 1.74920 0.00009 0.00000 0.01090 0.01068 1.75988 D12 -2.57672 0.00025 0.00000 0.02483 0.02408 -2.55264 D13 -2.73180 0.00145 0.00000 0.04644 0.04739 -2.68441 D14 -0.50852 0.00087 0.00000 0.02770 0.02786 -0.48066 D15 1.44875 0.00104 0.00000 0.04162 0.04126 1.49001 D16 1.57853 0.00101 0.00000 0.03047 0.03128 1.60981 D17 -2.48137 0.00043 0.00000 0.01173 0.01175 -2.46961 D18 -0.52410 0.00060 0.00000 0.02565 0.02515 -0.49895 D19 -1.20698 0.00147 0.00000 -0.11956 -0.12010 -1.32707 D20 1.05798 0.00109 0.00000 -0.12266 -0.12352 0.93446 D21 2.94312 0.00177 0.00000 -0.12914 -0.12959 2.81353 D22 0.73741 0.00082 0.00000 -0.11426 -0.11406 0.62335 D23 3.00237 0.00045 0.00000 -0.11735 -0.11748 2.88489 D24 -1.39568 0.00112 0.00000 -0.12384 -0.12355 -1.51923 D25 2.94550 -0.00011 0.00000 -0.13165 -0.13165 2.81385 D26 -1.07273 -0.00049 0.00000 -0.13474 -0.13508 -1.20780 D27 0.81241 0.00018 0.00000 -0.14123 -0.14114 0.67127 D28 -0.55768 -0.00196 0.00000 -0.05666 -0.05687 -0.61455 D29 -2.74954 -0.00171 0.00000 -0.05995 -0.05960 -2.80914 D30 1.32013 -0.00118 0.00000 -0.10854 -0.10866 1.21147 D31 1.49091 -0.00080 0.00000 -0.03501 -0.03606 1.45485 D32 -0.70094 -0.00056 0.00000 -0.03831 -0.03880 -0.73974 D33 -2.91446 -0.00002 0.00000 -0.08690 -0.08785 -3.00231 D34 2.18627 -0.00135 0.00000 -0.04584 -0.04628 2.13999 D35 -0.00558 -0.00110 0.00000 -0.04913 -0.04902 -0.05460 D36 -2.21910 -0.00056 0.00000 -0.09772 -0.09807 -2.31717 D37 1.46571 -0.00040 0.00000 -0.00677 -0.00799 1.45773 D38 -0.71444 0.00032 0.00000 -0.00200 -0.00244 -0.71688 D39 -2.97709 -0.00164 0.00000 0.06410 0.06278 -2.91431 D40 2.03480 0.00015 0.00000 -0.00870 -0.00915 2.02565 D41 -0.14536 0.00087 0.00000 -0.00392 -0.00360 -0.14896 D42 -2.40800 -0.00108 0.00000 0.06218 0.06162 -2.34639 D43 -0.58063 -0.00090 0.00000 -0.00961 -0.00957 -0.59020 D44 -2.76079 -0.00019 0.00000 -0.00483 -0.00403 -2.76482 D45 1.25975 -0.00214 0.00000 0.06127 0.06119 1.32094 D46 -1.12337 -0.00076 0.00000 -0.08565 -0.08551 -1.20888 D47 1.10833 -0.00039 0.00000 -0.07142 -0.07087 1.03745 D48 -3.02140 -0.00113 0.00000 -0.05889 -0.06067 -3.08207 D49 2.88199 -0.00019 0.00000 -0.09704 -0.09640 2.78559 D50 -1.16950 0.00017 0.00000 -0.08281 -0.08176 -1.25126 D51 0.98396 -0.00057 0.00000 -0.07028 -0.07155 0.91240 D52 1.01606 0.00014 0.00000 -0.08623 -0.08606 0.92999 D53 -3.03543 0.00050 0.00000 -0.07201 -0.07143 -3.10686 D54 -0.88198 -0.00024 0.00000 -0.05948 -0.06122 -0.94319 D55 3.12073 0.00111 0.00000 -0.05911 -0.05987 3.06086 D56 -0.89774 0.00053 0.00000 -0.02304 -0.02320 -0.92094 D57 1.05097 0.00098 0.00000 -0.06163 -0.06193 0.98904 D58 1.23775 0.00016 0.00000 -0.05670 -0.05650 1.18125 D59 -2.78072 -0.00042 0.00000 -0.02064 -0.01984 -2.80055 D60 -0.83200 0.00002 0.00000 -0.05923 -0.05856 -0.89057 D61 0.50037 -0.00007 0.00000 -0.06225 -0.06258 0.43779 D62 2.76509 -0.00065 0.00000 -0.02618 -0.02592 2.73917 D63 -1.56938 -0.00020 0.00000 -0.06477 -0.06465 -1.63403 D64 -0.01920 0.00016 0.00000 0.10051 0.09898 0.07978 D65 -1.60810 -0.00024 0.00000 0.00983 0.00982 -1.59828 D66 1.63915 -0.00074 0.00000 0.00419 0.00362 1.64277 D67 1.64351 -0.00003 0.00000 0.08360 0.08230 1.72580 D68 0.05460 -0.00043 0.00000 -0.00708 -0.00686 0.04774 D69 -2.98133 -0.00093 0.00000 -0.01271 -0.01306 -2.99439 D70 -1.63602 0.00061 0.00000 0.12101 0.12004 -1.51598 D71 3.05826 0.00021 0.00000 0.03033 0.03089 3.08915 D72 0.02233 -0.00029 0.00000 0.02470 0.02468 0.04701 D73 -1.82088 -0.00061 0.00000 -0.02612 -0.02433 -1.84520 D74 1.27869 -0.00009 0.00000 -0.02243 -0.02093 1.25776 D75 2.99662 0.00076 0.00000 0.00755 0.00764 3.00426 D76 -0.18700 0.00129 0.00000 0.01124 0.01104 -0.17596 D77 -0.01990 0.00018 0.00000 -0.02590 -0.02623 -0.04613 D78 3.07966 0.00071 0.00000 -0.02221 -0.02283 3.05683 D79 1.84417 0.00011 0.00000 -0.06097 -0.06226 1.78190 D80 -1.28512 -0.00034 0.00000 -0.05541 -0.05652 -1.34164 D81 -0.01734 0.00025 0.00000 -0.01536 -0.01507 -0.03241 D82 3.13656 -0.00021 0.00000 -0.00980 -0.00932 3.12723 D83 -3.06089 -0.00030 0.00000 -0.01991 -0.02007 -3.08096 D84 0.09301 -0.00075 0.00000 -0.01435 -0.01432 0.07868 D85 -0.48721 0.00015 0.00000 0.09189 0.09160 -0.39560 D86 1.75333 -0.00031 0.00000 0.10347 0.10291 1.85625 D87 -2.56946 0.00003 0.00000 0.10261 0.10200 -2.46746 D88 -2.67438 0.00029 0.00000 0.08080 0.08108 -2.59331 D89 -0.43385 -0.00016 0.00000 0.09238 0.09239 -0.34146 D90 1.52655 0.00018 0.00000 0.09152 0.09147 1.61802 D91 1.60826 0.00016 0.00000 0.08717 0.08719 1.69546 D92 -2.43438 -0.00030 0.00000 0.09875 0.09850 -2.33588 D93 -0.47399 0.00005 0.00000 0.09790 0.09759 -0.37640 D94 0.00876 -0.00006 0.00000 0.01602 0.01654 0.02531 D95 -3.09479 -0.00054 0.00000 0.01298 0.01374 -3.08105 D96 0.00456 -0.00016 0.00000 -0.00125 -0.00174 0.00282 D97 3.13511 0.00025 0.00000 -0.00629 -0.00697 3.12814 Item Value Threshold Converged? Maximum Force 0.011467 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.341239 0.001800 NO RMS Displacement 0.080566 0.001200 NO Predicted change in Energy=-3.016631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391430 -1.280033 0.372921 2 6 0 0.034057 -1.434643 0.381802 3 6 0 -0.818693 1.328835 0.469694 4 6 0 -1.865350 0.418548 0.063803 5 1 0 -1.949110 -1.887806 -0.342103 6 1 0 -1.815279 -1.400583 1.373602 7 1 0 -2.165445 0.544028 -0.980745 8 1 0 -2.763150 0.429388 0.686644 9 6 0 1.304322 -0.234260 -2.200867 10 1 0 0.931250 -1.127720 -2.681817 11 6 0 0.816391 1.033755 -2.228262 12 1 0 -0.078296 1.400430 -2.711828 13 1 0 -0.336784 1.932130 -0.297155 14 1 0 0.543932 -1.800788 -0.504766 15 6 0 -0.029688 0.980595 1.601253 16 1 0 0.802081 1.644569 1.839462 17 1 0 -0.606123 0.739434 2.495376 18 6 0 0.755267 -0.663586 1.344335 19 1 0 1.819941 -0.533200 1.142300 20 1 0 0.612957 -0.966338 2.383189 21 6 0 2.592637 -0.208091 -1.470860 22 6 0 1.806035 1.918071 -1.575972 23 8 0 2.861987 1.114400 -1.132652 24 8 0 3.313621 -1.116908 -1.151100 25 8 0 1.786643 3.104939 -1.395747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433875 0.000000 3 C 2.672749 2.893393 0.000000 4 C 1.790344 2.672674 1.445289 0.000000 5 H 1.091628 2.159246 3.504802 2.343297 0.000000 6 H 1.093409 2.098779 3.043018 2.242168 1.788558 7 H 2.399731 3.257220 2.129187 1.094021 2.523585 8 H 2.214081 3.375190 2.153366 1.092746 2.662774 9 C 3.871060 3.118440 3.752646 3.949899 4.095612 10 H 3.840503 3.207010 4.362223 4.213116 3.787936 11 C 4.122408 3.676611 3.168523 3.581030 4.443097 12 H 4.292421 4.197714 3.267322 3.444093 4.464083 13 H 3.446632 3.454513 1.088236 2.181223 4.146507 14 H 2.187955 1.086295 3.549770 3.324660 2.499858 15 C 2.910942 2.706382 1.422753 2.459534 3.960876 16 H 3.938977 3.492303 2.145429 3.430930 4.980557 17 H 3.033112 3.098974 2.120370 2.757021 4.093566 18 C 2.435562 1.428685 2.685534 3.111014 3.414153 19 H 3.385647 2.140172 3.298782 3.956052 4.271317 20 H 2.856073 2.135412 3.313444 3.665988 3.852337 21 C 4.519002 3.388674 4.214862 4.756207 4.972222 22 C 4.924412 4.267724 3.379518 4.291444 5.487097 23 O 5.107996 4.097362 4.020063 4.925792 5.725807 24 O 4.948409 3.634044 5.068003 5.536727 5.380064 25 O 5.697045 5.180641 3.663631 4.762776 6.324043 6 7 8 9 10 6 H 0.000000 7 H 3.073610 0.000000 8 H 2.172363 1.774987 0.000000 9 C 4.885596 3.759483 5.032144 0.000000 10 H 4.905538 3.908696 5.236383 1.081096 0.000000 11 C 5.081842 3.269171 4.655647 1.358929 2.211534 12 H 5.249145 2.843636 4.438578 2.201119 2.722431 13 H 4.010530 2.395438 3.018831 3.318221 4.081324 14 H 3.042090 3.614615 4.162924 2.430836 2.311404 15 C 2.984991 3.379166 2.934647 4.208512 4.869609 16 H 4.042345 4.239218 3.939102 4.484027 5.305114 17 H 2.701871 3.814851 2.832032 5.162613 5.714290 18 C 2.674272 3.923632 3.742513 3.613064 4.056635 19 H 3.744419 4.642309 4.705201 3.395879 3.970780 20 H 2.665364 4.617010 4.027954 4.693346 5.077563 21 C 5.379844 4.842028 5.809101 1.480996 2.252186 22 C 5.729517 4.244401 5.311596 2.296679 3.356335 23 O 5.872246 5.061964 5.951575 2.320838 3.339875 24 O 5.723653 5.727817 6.534177 2.432768 2.831767 25 O 6.398662 4.727526 5.674112 3.468588 4.505672 11 12 13 14 15 11 C 0.000000 12 H 1.081088 0.000000 13 H 2.421996 2.485994 0.000000 14 H 3.328560 3.937777 3.841021 0.000000 15 C 3.922227 4.333739 2.145618 3.535598 0.000000 16 H 4.113354 4.642080 2.438204 4.175229 1.090617 17 H 4.941956 5.275461 3.048490 4.095877 1.090821 18 C 3.955774 4.626818 3.259571 2.181070 1.839971 19 H 3.850084 4.711319 3.577896 2.438812 2.433791 20 H 5.030631 5.660267 4.060464 3.006885 2.194303 21 C 2.295842 3.355775 3.813087 2.768973 4.210397 22 C 1.478814 2.260270 2.495444 4.070663 3.787281 23 O 2.321924 3.349758 3.405712 3.777029 3.981699 24 O 3.467245 4.503106 4.832319 2.925169 4.811723 25 O 2.433984 2.848757 2.662955 5.138516 4.098037 16 17 18 19 20 16 H 0.000000 17 H 1.797925 0.000000 18 C 2.361128 2.268644 0.000000 19 H 2.502948 3.055519 1.091489 0.000000 20 H 2.673621 2.099619 1.091389 1.784440 0.000000 21 C 4.194838 5.182750 3.392451 2.744332 4.398610 22 C 3.570422 4.876839 4.036986 3.660317 5.041647 23 O 3.654826 5.032989 3.706071 2.995973 4.663556 24 O 4.782996 5.666320 3.602480 2.798478 4.450557 25 O 3.683561 5.144102 4.772166 4.436085 5.677429 21 22 23 24 25 21 C 0.000000 22 C 2.269439 0.000000 23 O 1.391372 1.399091 0.000000 24 O 1.203334 3.415322 2.276630 0.000000 25 O 3.410489 1.200631 2.277681 4.496166 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667178 -0.758690 -0.775677 2 6 0 -1.594674 -1.427313 -0.098420 3 6 0 -1.534276 1.447883 0.219891 4 6 0 -2.390970 1.008306 -0.857935 5 1 0 -2.884136 -1.081835 -1.795559 6 1 0 -3.584468 -0.764865 -0.180627 7 1 0 -2.017481 1.287697 -1.847545 8 1 0 -3.436252 1.317521 -0.781347 9 6 0 1.162215 -0.650643 -1.331714 10 1 0 0.881217 -1.318731 -2.133877 11 6 0 1.151148 0.707603 -1.290084 12 1 0 0.816753 1.401599 -2.048570 13 1 0 -0.563712 1.869157 -0.034651 14 1 0 -0.809701 -1.910402 -0.673292 15 6 0 -1.633934 0.777365 1.470770 16 1 0 -0.923524 1.075755 2.242603 17 1 0 -2.646662 0.720714 1.872098 18 6 0 -1.339107 -1.025176 1.248470 19 1 0 -0.354052 -1.285811 1.639731 20 1 0 -2.107360 -1.306051 1.970984 21 6 0 1.781488 -1.137142 -0.077453 22 6 0 1.820260 1.131678 -0.041349 23 8 0 2.180360 -0.025379 0.657938 24 8 0 1.916432 -2.262339 0.327187 25 8 0 2.040652 2.231722 0.386257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1013447 0.6530898 0.5367620 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 798.6453892224 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.026808 0.002760 0.016543 Ang= -3.62 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.814908966 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096646 -0.005079365 0.002289026 2 6 -0.001185686 0.001700239 0.003045862 3 6 0.003222766 -0.005568781 -0.000733693 4 6 -0.000474421 0.005776766 0.000293549 5 1 0.000510748 0.000411527 -0.000811366 6 1 -0.001273604 0.001007782 -0.000695903 7 1 -0.000603576 -0.000922748 0.000201988 8 1 0.000943737 -0.001464864 0.001325181 9 6 -0.003903054 0.015371577 -0.003768555 10 1 -0.001594831 -0.000117009 0.001673662 11 6 0.007264657 -0.015593393 -0.004766440 12 1 -0.000030074 0.001488749 0.000608554 13 1 -0.001694485 -0.000522506 0.000189063 14 1 -0.000034713 0.003287060 -0.001481739 15 6 -0.005327078 0.009873846 0.000583195 16 1 -0.000366101 0.000351073 0.000075497 17 1 0.000006216 -0.000468984 -0.000279770 18 6 0.004056799 -0.008843303 0.000056915 19 1 0.000209560 -0.001629472 0.000597190 20 1 -0.001025188 0.000801448 -0.000237963 21 6 -0.000339138 -0.003259529 0.000046758 22 6 -0.001928782 -0.001007856 0.002347034 23 8 0.001095318 0.000889111 0.001265616 24 8 0.000082408 0.002173484 -0.001035537 25 8 0.001291876 0.001345147 -0.000788125 ------------------------------------------------------------------- Cartesian Forces: Max 0.015593393 RMS 0.003653152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012828381 RMS 0.001386421 Search for a saddle point. Step number 62 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01383 -0.00170 0.00274 0.00559 0.00864 Eigenvalues --- 0.01034 0.01222 0.01431 0.01879 0.02000 Eigenvalues --- 0.02407 0.02800 0.03004 0.03282 0.03394 Eigenvalues --- 0.03622 0.03985 0.04094 0.04401 0.04522 Eigenvalues --- 0.04670 0.05098 0.05458 0.05507 0.05769 Eigenvalues --- 0.05834 0.06207 0.06365 0.06642 0.06824 Eigenvalues --- 0.07377 0.07498 0.08096 0.09447 0.09767 Eigenvalues --- 0.10357 0.10872 0.11065 0.13334 0.14578 Eigenvalues --- 0.15314 0.17864 0.18519 0.21155 0.21658 Eigenvalues --- 0.23961 0.25252 0.25703 0.26801 0.28035 Eigenvalues --- 0.28157 0.28338 0.28727 0.28951 0.29010 Eigenvalues --- 0.29205 0.29343 0.29391 0.29469 0.29576 Eigenvalues --- 0.31003 0.32155 0.34283 0.39287 0.42621 Eigenvalues --- 0.44088 0.64090 0.80139 4.63607 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D42 D9 1 -0.53250 0.26842 0.22754 0.20900 -0.18888 R21 D8 A21 A5 D21 1 0.18228 -0.16813 0.16391 0.15380 -0.14280 RFO step: Lambda0=2.975682604D-04 Lambda=-4.80220015D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.07431724 RMS(Int)= 0.00236436 Iteration 2 RMS(Cart)= 0.00288010 RMS(Int)= 0.00065922 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00065918 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70963 -0.00096 0.00000 0.00662 0.00654 2.71617 R2 3.38326 0.00017 0.00000 -0.00920 -0.00891 3.37435 R3 2.06288 0.00005 0.00000 0.00056 0.00056 2.06344 R4 2.06624 -0.00026 0.00000 -0.00203 -0.00203 2.06422 R5 5.89300 0.00273 0.00000 0.14611 0.14601 6.03901 R6 2.05280 0.00008 0.00000 0.00368 0.00368 2.05648 R7 2.69982 -0.00126 0.00000 -0.02371 -0.02334 2.67649 R8 2.73120 -0.00229 0.00000 0.00391 0.00432 2.73552 R9 5.98764 0.00254 0.00000 0.14438 0.14423 6.13187 R10 2.05647 -0.00117 0.00000 -0.00296 -0.00296 2.05351 R11 2.68861 -0.00198 0.00000 -0.02974 -0.03003 2.65859 R12 2.06740 -0.00012 0.00000 -0.00128 -0.00128 2.06612 R13 2.06499 -0.00004 0.00000 -0.00180 -0.00180 2.06319 R14 2.04297 -0.00010 0.00000 0.00036 0.00036 2.04333 R15 2.56800 -0.01283 0.00000 0.00348 0.00332 2.57133 R16 2.79868 0.00076 0.00000 0.00203 0.00188 2.80055 R17 2.04296 0.00025 0.00000 0.00149 0.00149 2.04445 R18 2.79455 0.00156 0.00000 -0.00703 -0.00683 2.78773 R19 2.06097 -0.00005 0.00000 -0.00146 -0.00146 2.05951 R20 2.06135 -0.00013 0.00000 -0.00337 -0.00337 2.05799 R21 3.47704 0.00713 0.00000 0.14191 0.14191 3.61896 R22 2.06261 -0.00011 0.00000 -0.00254 -0.00254 2.06008 R23 2.06243 -0.00031 0.00000 -0.00620 -0.00620 2.05622 R24 2.62931 -0.00026 0.00000 0.00443 0.00425 2.63357 R25 2.27397 -0.00186 0.00000 -0.00208 -0.00208 2.27189 R26 2.64390 -0.00088 0.00000 0.00163 0.00167 2.64557 R27 2.26886 0.00119 0.00000 0.00763 0.00763 2.27649 A1 1.94607 -0.00094 0.00000 -0.00287 -0.00371 1.94236 A2 2.03970 0.00025 0.00000 -0.00424 -0.00390 2.03579 A3 1.94746 0.00100 0.00000 -0.00075 -0.00084 1.94662 A4 1.85448 -0.00043 0.00000 -0.00902 -0.00903 1.84545 A5 1.73149 0.00011 0.00000 0.01877 0.01931 1.75080 A6 1.91776 -0.00010 0.00000 0.00133 0.00127 1.91902 A7 1.93727 -0.00054 0.00000 0.03532 0.03383 1.97110 A8 2.09199 -0.00094 0.00000 -0.01665 -0.01460 2.07738 A9 2.03514 0.00145 0.00000 0.01167 0.01084 2.04598 A10 0.74163 -0.00055 0.00000 -0.07405 -0.07307 0.66856 A11 1.71590 0.00040 0.00000 0.00234 0.00266 1.71856 A12 2.08842 -0.00042 0.00000 -0.00748 -0.00923 2.07919 A13 1.64679 -0.00021 0.00000 0.01068 0.00991 1.65670 A14 2.06231 -0.00050 0.00000 -0.01505 -0.01560 2.04671 A15 2.06100 0.00069 0.00000 0.01131 0.01157 2.07257 A16 0.68105 0.00003 0.00000 -0.04392 -0.04328 0.63777 A17 1.94791 0.00090 0.00000 0.01581 0.01493 1.96285 A18 2.03819 0.00045 0.00000 -0.00065 -0.00051 2.03768 A19 1.93624 0.00047 0.00000 0.00459 0.00506 1.94130 A20 1.92440 -0.00109 0.00000 -0.01412 -0.01455 1.90984 A21 1.69964 -0.00062 0.00000 0.00122 0.00135 1.70099 A22 1.97637 0.00031 0.00000 0.00738 0.00708 1.98345 A23 2.01382 0.00043 0.00000 -0.00422 -0.00409 2.00973 A24 1.89410 0.00029 0.00000 0.00325 0.00329 1.89738 A25 1.48042 -0.00087 0.00000 -0.02394 -0.02233 1.45810 A26 1.80248 0.00129 0.00000 -0.01371 -0.01534 1.78714 A27 1.52369 -0.00052 0.00000 0.02741 0.02699 1.55068 A28 2.26305 -0.00078 0.00000 0.00307 0.00235 2.26540 A29 2.13421 -0.00060 0.00000 0.00308 0.00323 2.13744 A30 1.88157 0.00138 0.00000 -0.00452 -0.00409 1.87748 A31 1.82866 0.00032 0.00000 -0.00899 -0.01120 1.81747 A32 1.49293 -0.00037 0.00000 0.02253 0.02256 1.51550 A33 1.48476 -0.00057 0.00000 -0.03342 -0.03145 1.45331 A34 2.24292 0.00000 0.00000 -0.00232 -0.00192 2.24100 A35 1.88473 0.00122 0.00000 0.00497 0.00426 1.88900 A36 2.15113 -0.00117 0.00000 -0.00121 -0.00099 2.15014 A37 2.03492 0.00018 0.00000 0.01870 0.01838 2.05330 A38 1.99651 0.00015 0.00000 0.01757 0.01692 2.01343 A39 1.92224 -0.00121 0.00000 -0.01275 -0.01406 1.90818 A40 1.93755 -0.00008 0.00000 0.01706 0.01596 1.95351 A41 1.82261 0.00054 0.00000 -0.00617 -0.00538 1.81723 A42 1.71362 0.00043 0.00000 -0.05037 -0.04980 1.66381 A43 1.94012 -0.00206 0.00000 -0.03043 -0.03040 1.90972 A44 2.01769 0.00027 0.00000 0.01786 0.01746 2.03516 A45 2.01059 0.00025 0.00000 0.02451 0.02281 2.03340 A46 1.91265 0.00088 0.00000 -0.00327 -0.00328 1.90936 A47 1.63018 0.00103 0.00000 -0.04243 -0.04169 1.58849 A48 1.91401 -0.00024 0.00000 0.02029 0.01931 1.93333 A49 1.88075 0.00018 0.00000 -0.00066 -0.00091 1.87984 A50 2.26379 0.00108 0.00000 0.00495 0.00506 2.26885 A51 2.13800 -0.00124 0.00000 -0.00467 -0.00460 2.13340 A52 1.87690 0.00008 0.00000 -0.00140 -0.00114 1.87576 A53 2.27383 0.00079 0.00000 0.00370 0.00358 2.27741 A54 2.13231 -0.00085 0.00000 -0.00229 -0.00243 2.12988 A55 1.89954 -0.00281 0.00000 0.00018 0.00004 1.89959 D1 -0.91205 0.00045 0.00000 0.00032 0.00040 -0.91165 D2 -1.72084 0.00129 0.00000 0.07033 0.07097 -1.64987 D3 1.03286 0.00146 0.00000 0.03473 0.03507 1.06793 D4 1.22538 -0.00074 0.00000 -0.01784 -0.01804 1.20734 D5 0.41659 0.00010 0.00000 0.05218 0.05253 0.46912 D6 -3.11289 0.00027 0.00000 0.01657 0.01662 -3.09626 D7 -2.83058 0.00028 0.00000 -0.02042 -0.02048 -2.85105 D8 2.64382 0.00113 0.00000 0.04960 0.05009 2.69391 D9 -0.88566 0.00130 0.00000 0.01399 0.01419 -0.87147 D10 -0.44388 0.00016 0.00000 0.02415 0.02462 -0.41926 D11 1.75988 0.00009 0.00000 0.02661 0.02669 1.78657 D12 -2.55264 -0.00019 0.00000 0.02657 0.02664 -2.52600 D13 -2.68441 0.00079 0.00000 0.03814 0.03855 -2.64586 D14 -0.48066 0.00073 0.00000 0.04060 0.04062 -0.44004 D15 1.49001 0.00044 0.00000 0.04055 0.04057 1.53058 D16 1.60981 0.00099 0.00000 0.03212 0.03249 1.64230 D17 -2.46961 0.00092 0.00000 0.03457 0.03455 -2.43506 D18 -0.49895 0.00064 0.00000 0.03453 0.03450 -0.46444 D19 -1.32707 0.00122 0.00000 -0.10319 -0.10342 -1.43049 D20 0.93446 0.00032 0.00000 -0.10662 -0.10658 0.82788 D21 2.81353 0.00165 0.00000 -0.10525 -0.10519 2.70834 D22 0.62335 0.00040 0.00000 -0.16229 -0.16337 0.45998 D23 2.88489 -0.00050 0.00000 -0.16573 -0.16653 2.71835 D24 -1.51923 0.00083 0.00000 -0.16435 -0.16514 -1.68437 D25 2.81385 -0.00044 0.00000 -0.13275 -0.13266 2.68119 D26 -1.20780 -0.00134 0.00000 -0.13619 -0.13583 -1.34363 D27 0.67127 -0.00001 0.00000 -0.13481 -0.13443 0.53684 D28 -0.61455 -0.00138 0.00000 -0.06436 -0.06445 -0.67900 D29 -2.80914 -0.00103 0.00000 -0.04809 -0.04771 -2.85685 D30 1.21147 -0.00120 0.00000 -0.12130 -0.12161 1.08986 D31 1.45485 -0.00114 0.00000 -0.01528 -0.01660 1.43825 D32 -0.73974 -0.00079 0.00000 0.00099 0.00014 -0.73960 D33 -3.00231 -0.00096 0.00000 -0.07222 -0.07377 -3.07608 D34 2.13999 -0.00133 0.00000 -0.10205 -0.10164 2.03836 D35 -0.05460 -0.00099 0.00000 -0.08577 -0.08490 -0.13950 D36 -2.31717 -0.00115 0.00000 -0.15898 -0.15880 -2.47598 D37 1.45773 -0.00044 0.00000 -0.00947 -0.01053 1.44720 D38 -0.71688 0.00040 0.00000 0.00006 -0.00056 -0.71744 D39 -2.91431 -0.00066 0.00000 -0.00744 -0.00798 -2.92229 D40 2.02565 -0.00022 0.00000 -0.04810 -0.04849 1.97716 D41 -0.14896 0.00062 0.00000 -0.03857 -0.03852 -0.18748 D42 -2.34639 -0.00045 0.00000 -0.04607 -0.04594 -2.39232 D43 -0.59020 -0.00163 0.00000 -0.03920 -0.03937 -0.62957 D44 -2.76482 -0.00079 0.00000 -0.02967 -0.02940 -2.79421 D45 1.32094 -0.00185 0.00000 -0.03717 -0.03682 1.28412 D46 -1.20888 0.00014 0.00000 -0.09760 -0.09793 -1.30681 D47 1.03745 0.00008 0.00000 -0.09481 -0.09503 0.94242 D48 -3.08207 -0.00097 0.00000 -0.09449 -0.09514 3.10598 D49 2.78559 0.00079 0.00000 -0.09566 -0.09567 2.68991 D50 -1.25126 0.00072 0.00000 -0.09286 -0.09278 -1.34404 D51 0.91240 -0.00032 0.00000 -0.09254 -0.09289 0.81951 D52 0.92999 0.00112 0.00000 -0.07388 -0.07403 0.85596 D53 -3.10686 0.00106 0.00000 -0.07109 -0.07113 3.10519 D54 -0.94319 0.00001 0.00000 -0.07076 -0.07124 -1.01444 D55 3.06086 0.00083 0.00000 -0.01505 -0.01586 3.04500 D56 -0.92094 0.00106 0.00000 0.04992 0.04992 -0.87103 D57 0.98904 0.00092 0.00000 -0.01004 -0.01047 0.97857 D58 1.18125 0.00007 0.00000 -0.04616 -0.04623 1.13502 D59 -2.80055 0.00030 0.00000 0.01882 0.01954 -2.78101 D60 -0.89057 0.00017 0.00000 -0.04115 -0.04084 -0.93141 D61 0.43779 -0.00027 0.00000 -0.00189 -0.00224 0.43555 D62 2.73917 -0.00004 0.00000 0.06309 0.06353 2.80270 D63 -1.63403 -0.00017 0.00000 0.00312 0.00315 -1.63088 D64 0.07978 -0.00019 0.00000 0.08861 0.08641 0.16619 D65 -1.59828 0.00003 0.00000 0.06702 0.06649 -1.53179 D66 1.64277 -0.00038 0.00000 0.05081 0.04988 1.69265 D67 1.72580 -0.00048 0.00000 0.04598 0.04443 1.77023 D68 0.04774 -0.00026 0.00000 0.02438 0.02451 0.07225 D69 -2.99439 -0.00067 0.00000 0.00817 0.00790 -2.98650 D70 -1.51598 -0.00039 0.00000 0.06465 0.06336 -1.45262 D71 3.08915 -0.00017 0.00000 0.04306 0.04344 3.13258 D72 0.04701 -0.00058 0.00000 0.02685 0.02683 0.07384 D73 -1.84520 -0.00071 0.00000 -0.01870 -0.01705 -1.86225 D74 1.25776 -0.00040 0.00000 -0.03030 -0.02893 1.22884 D75 3.00426 0.00058 0.00000 -0.00744 -0.00747 2.99678 D76 -0.17596 0.00089 0.00000 -0.01904 -0.01935 -0.19531 D77 -0.04613 0.00052 0.00000 -0.02448 -0.02469 -0.07083 D78 3.05683 0.00083 0.00000 -0.03609 -0.03657 3.02026 D79 1.78190 0.00053 0.00000 -0.04018 -0.04162 1.74028 D80 -1.34164 -0.00037 0.00000 -0.04063 -0.04187 -1.38351 D81 -0.03241 0.00038 0.00000 -0.02022 -0.01991 -0.05232 D82 3.12723 -0.00053 0.00000 -0.02067 -0.02015 3.10708 D83 -3.08096 -0.00008 0.00000 -0.03528 -0.03538 -3.11634 D84 0.07868 -0.00098 0.00000 -0.03573 -0.03562 0.04306 D85 -0.39560 0.00026 0.00000 0.05921 0.05884 -0.33676 D86 1.85625 -0.00028 0.00000 0.05676 0.05623 1.91247 D87 -2.46746 0.00006 0.00000 0.06067 0.05980 -2.40766 D88 -2.59331 0.00040 0.00000 0.04789 0.04813 -2.54517 D89 -0.34146 -0.00013 0.00000 0.04543 0.04552 -0.29594 D90 1.61802 0.00021 0.00000 0.04935 0.04909 1.66712 D91 1.69546 0.00018 0.00000 0.04883 0.04907 1.74453 D92 -2.33588 -0.00035 0.00000 0.04638 0.04646 -2.28942 D93 -0.37640 -0.00001 0.00000 0.05029 0.05003 -0.32637 D94 0.02531 -0.00038 0.00000 0.01171 0.01220 0.03751 D95 -3.08105 -0.00072 0.00000 0.02205 0.02270 -3.05835 D96 0.00282 -0.00008 0.00000 0.00435 0.00384 0.00665 D97 3.12814 0.00075 0.00000 0.00482 0.00413 3.13227 Item Value Threshold Converged? Maximum Force 0.012828 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.315636 0.001800 NO RMS Displacement 0.075034 0.001200 NO Predicted change in Energy=-3.087717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446479 -1.264677 0.382400 2 6 0 -0.022301 -1.458597 0.375801 3 6 0 -0.780887 1.323599 0.498959 4 6 0 -1.868627 0.449452 0.114042 5 1 0 -2.021030 -1.829998 -0.354218 6 1 0 -1.867092 -1.415947 1.379094 7 1 0 -2.195697 0.585774 -0.920288 8 1 0 -2.744034 0.483516 0.765589 9 6 0 1.388612 -0.238901 -2.219231 10 1 0 1.072753 -1.166166 -2.677037 11 6 0 0.836619 1.002446 -2.295602 12 1 0 -0.077918 1.301969 -2.789929 13 1 0 -0.285711 1.880223 -0.292130 14 1 0 0.465797 -1.756034 -0.550246 15 6 0 0.001847 0.978371 1.615835 16 1 0 0.871316 1.597865 1.834960 17 1 0 -0.556051 0.727239 2.516773 18 6 0 0.729314 -0.774951 1.362567 19 1 0 1.803636 -0.700227 1.193254 20 1 0 0.518949 -1.032900 2.398513 21 6 0 2.646264 -0.122379 -1.443973 22 6 0 1.765949 1.960264 -1.666993 23 8 0 2.845795 1.227393 -1.160270 24 8 0 3.389029 -0.978525 -1.043127 25 8 0 1.691723 3.156358 -1.544236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437334 0.000000 3 C 2.675028 2.886388 0.000000 4 C 1.785627 2.667974 1.447575 0.000000 5 H 1.091925 2.160042 3.494430 2.332034 0.000000 6 H 1.092336 2.100397 3.075645 2.253901 1.788716 7 H 2.383798 3.253144 2.135495 1.093342 2.487347 8 H 2.210580 3.366240 2.151925 1.091793 2.670028 9 C 3.982265 3.195704 3.812700 4.065414 4.199466 10 H 3.964390 3.256452 4.440930 4.364866 3.925258 11 C 4.186177 3.732409 3.244847 3.664770 4.467423 12 H 4.303986 4.200674 3.363245 3.516599 4.417871 13 H 3.419469 3.415149 1.086669 2.172028 4.096453 14 H 2.183588 1.088242 3.484134 3.279479 2.495637 15 C 2.941135 2.734425 1.406864 2.456382 3.982471 16 H 3.959324 3.502807 2.142404 3.433322 4.990832 17 H 3.052236 3.105887 2.116074 2.751934 4.114391 18 C 2.436111 1.416335 2.725883 3.131657 3.409526 19 H 3.396959 2.139486 3.355246 3.996495 4.277747 20 H 2.825126 2.136711 3.294080 3.621697 3.829410 21 C 4.625043 3.495469 4.196570 4.810265 5.087943 22 C 4.991988 4.365713 3.403389 4.320275 5.516399 23 O 5.197485 4.219009 3.989375 4.945183 5.803735 24 O 5.049371 3.725722 5.006596 5.569659 5.519813 25 O 5.753763 5.284150 3.694245 4.770044 6.329646 6 7 8 9 10 6 H 0.000000 7 H 3.066272 0.000000 8 H 2.180224 1.775757 0.000000 9 C 4.993294 3.900591 5.148767 0.000000 10 H 5.015703 4.103440 5.398240 1.081284 0.000000 11 C 5.163533 3.355599 4.739331 1.360688 2.214528 12 H 5.288569 2.914357 4.518822 2.202427 2.725523 13 H 4.019763 2.391282 3.018760 3.317795 4.100451 14 H 3.046372 3.564343 4.129167 2.436963 2.289013 15 C 3.046594 3.378646 2.916790 4.255890 4.916770 16 H 4.097530 4.245267 3.931422 4.480822 5.295145 17 H 2.757968 3.810753 2.813062 5.210074 5.763128 18 C 2.674411 3.952049 3.742228 3.681209 4.073009 19 H 3.744467 4.702714 4.718628 3.468447 3.966163 20 H 2.622809 4.582995 3.951331 4.765533 5.107413 21 C 5.478450 4.921414 5.857012 1.481989 2.255189 22 C 5.820346 4.259275 5.332746 2.298624 3.357867 23 O 5.970504 5.087819 5.958899 2.322670 3.342661 24 O 5.803904 5.800973 6.559229 2.435556 2.840776 25 O 6.489761 4.702047 5.670566 3.474950 4.511161 11 12 13 14 15 11 C 0.000000 12 H 1.081874 0.000000 13 H 2.458458 2.572267 0.000000 14 H 3.285269 3.829254 3.722063 0.000000 15 C 3.999595 4.418352 2.129872 3.519109 0.000000 16 H 4.173400 4.730560 2.437816 4.135491 1.089846 17 H 5.017392 5.359105 3.048342 4.076447 1.089039 18 C 4.068520 4.712584 3.289111 2.165830 1.915069 19 H 4.000792 4.838882 3.637370 2.438100 2.498541 20 H 5.126233 5.720821 4.046396 3.036598 2.219277 21 C 2.294629 3.355821 3.732779 2.867405 4.191303 22 C 1.475201 2.257030 2.471024 4.092479 3.853975 23 O 2.318699 3.348051 3.314541 3.864887 3.982061 24 O 3.465219 4.502410 4.715947 3.064757 4.729961 25 O 2.436204 2.849937 2.665809 5.159700 4.193490 16 17 18 19 20 16 H 0.000000 17 H 1.805611 0.000000 18 C 2.423545 2.289307 0.000000 19 H 2.561685 3.059000 1.090146 0.000000 20 H 2.713425 2.065841 1.088106 1.792691 0.000000 21 C 4.106225 5.163737 3.460812 2.828233 4.485445 22 C 3.632544 4.941247 4.211204 3.906487 5.200228 23 O 3.606553 5.034218 3.854034 3.215726 4.815400 24 O 4.610863 5.580876 3.592060 2.755417 4.481652 25 O 3.810635 5.238788 4.983064 4.730711 5.871163 21 22 23 24 25 21 C 0.000000 22 C 2.272024 0.000000 23 O 1.393623 1.399976 0.000000 24 O 1.202232 3.414686 2.274841 0.000000 25 O 3.416332 1.204666 2.280399 4.497691 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738120 -0.594211 -0.857317 2 6 0 -1.699616 -1.378066 -0.246570 3 6 0 -1.484943 1.438028 0.349051 4 6 0 -2.378948 1.151800 -0.752904 5 1 0 -2.944950 -0.791510 -1.911165 6 1 0 -3.665016 -0.638006 -0.280997 7 1 0 -2.010694 1.505742 -1.719605 8 1 0 -3.405210 1.499935 -0.620239 9 6 0 1.213826 -0.656629 -1.343799 10 1 0 0.937556 -1.314831 -2.155969 11 6 0 1.218692 0.702893 -1.287703 12 1 0 0.884608 1.407603 -2.037519 13 1 0 -0.489178 1.796280 0.102154 14 1 0 -0.900048 -1.772931 -0.870304 15 6 0 -1.613935 0.693753 1.535930 16 1 0 -0.874589 0.859094 2.319380 17 1 0 -2.624072 0.627406 1.937461 18 6 0 -1.459374 -1.172270 1.133987 19 1 0 -0.515405 -1.550319 1.526950 20 1 0 -2.279726 -1.405523 1.809701 21 6 0 1.784593 -1.158949 -0.071717 22 6 0 1.880925 1.110722 -0.034172 23 8 0 2.200209 -0.055599 0.671296 24 8 0 1.865339 -2.282403 0.348633 25 8 0 2.127968 2.207331 0.399001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0959158 0.6347077 0.5240079 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 793.7347426681 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999633 -0.023695 0.003271 0.012690 Ang= -3.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.818009587 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -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 0.000172876 -0.002138348 0.000442805 2 6 0.002128951 0.002786922 0.004710558 3 6 0.003879747 -0.006286813 -0.001251470 4 6 -0.000974045 0.000535775 0.002258002 5 1 0.000481125 0.000210137 -0.000400845 6 1 -0.001786794 0.000832981 -0.000105072 7 1 -0.000304918 -0.000210849 0.000145316 8 1 -0.000121666 -0.000369926 0.001074480 9 6 -0.005524800 0.018878181 -0.004502081 10 1 -0.001932012 -0.000120171 0.002119140 11 6 0.006661076 -0.019511835 -0.006158157 12 1 0.000586327 0.001417351 0.000074437 13 1 -0.001194460 0.001125567 -0.000214324 14 1 -0.000204806 0.003090110 -0.000364410 15 6 -0.007767494 0.016155007 0.002108708 16 1 0.000099147 -0.000158483 -0.000118584 17 1 0.000195544 -0.000507745 -0.000015423 18 6 0.003860975 -0.016606057 -0.004094590 19 1 0.000418897 -0.000727226 0.000180936 20 1 -0.001448054 0.000888652 0.000374750 21 6 0.000522425 -0.000470418 0.001884464 22 6 0.001289248 0.005943983 0.005935839 23 8 -0.000082503 0.000709808 0.000126770 24 8 0.000103412 0.000907638 -0.002069123 25 8 0.000941801 -0.006374241 -0.002142125 ------------------------------------------------------------------- Cartesian Forces: Max 0.019511835 RMS 0.004852675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016643909 RMS 0.001898592 Search for a saddle point. Step number 63 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01524 -0.00079 0.00275 0.00562 0.00875 Eigenvalues --- 0.01033 0.01214 0.01434 0.01871 0.02026 Eigenvalues --- 0.02397 0.02794 0.02988 0.03271 0.03351 Eigenvalues --- 0.03615 0.03974 0.04090 0.04394 0.04520 Eigenvalues --- 0.04665 0.05095 0.05432 0.05486 0.05719 Eigenvalues --- 0.05808 0.06149 0.06351 0.06630 0.06790 Eigenvalues --- 0.07331 0.07493 0.08069 0.09436 0.09763 Eigenvalues --- 0.10338 0.10821 0.11051 0.13318 0.14559 Eigenvalues --- 0.15282 0.17815 0.18398 0.21133 0.21600 Eigenvalues --- 0.23918 0.25293 0.25740 0.26792 0.28035 Eigenvalues --- 0.28158 0.28340 0.28725 0.28950 0.29011 Eigenvalues --- 0.29199 0.29345 0.29387 0.29474 0.29579 Eigenvalues --- 0.31010 0.32146 0.34303 0.39284 0.42617 Eigenvalues --- 0.44078 0.64087 0.80151 4.62574 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 -0.51029 0.24429 0.22610 0.21105 0.18608 D9 D21 D19 A21 A5 1 -0.16994 -0.16493 -0.16017 0.15764 0.14867 RFO step: Lambda0=4.215450176D-04 Lambda=-6.31302249D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.05241695 RMS(Int)= 0.00115909 Iteration 2 RMS(Cart)= 0.00133421 RMS(Int)= 0.00041045 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00041045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71617 0.00079 0.00000 -0.01533 -0.01535 2.70081 R2 3.37435 -0.00131 0.00000 0.13025 0.13034 3.50468 R3 2.06344 -0.00009 0.00000 -0.00201 -0.00201 2.06143 R4 2.06422 0.00048 0.00000 -0.00194 -0.00194 2.06227 R5 6.03901 0.00284 0.00000 0.11845 0.11865 6.15765 R6 2.05648 -0.00063 0.00000 0.00049 0.00049 2.05697 R7 2.67649 -0.00495 0.00000 -0.02091 -0.02073 2.65576 R8 2.73552 -0.00050 0.00000 -0.01547 -0.01528 2.72024 R9 6.13187 0.00318 0.00000 0.16161 0.16130 6.29317 R10 2.05351 0.00019 0.00000 0.00421 0.00421 2.05772 R11 2.65859 -0.00236 0.00000 -0.00861 -0.00877 2.64982 R12 2.06612 -0.00007 0.00000 -0.00175 -0.00175 2.06437 R13 2.06319 0.00073 0.00000 -0.00249 -0.00249 2.06070 R14 2.04333 -0.00023 0.00000 -0.00019 -0.00019 2.04314 R15 2.57133 -0.01664 0.00000 -0.00079 -0.00090 2.57043 R16 2.80055 0.00149 0.00000 0.00692 0.00685 2.80740 R17 2.04445 -0.00014 0.00000 -0.00115 -0.00115 2.04329 R18 2.78773 0.00347 0.00000 0.00972 0.00976 2.79749 R19 2.05951 -0.00004 0.00000 -0.00048 -0.00048 2.05903 R20 2.05799 0.00000 0.00000 -0.00186 -0.00186 2.05613 R21 3.61896 0.01175 0.00000 0.09150 0.09153 3.71049 R22 2.06008 0.00033 0.00000 0.00052 0.00052 2.06060 R23 2.05622 0.00043 0.00000 -0.00074 -0.00074 2.05548 R24 2.63357 -0.00143 0.00000 -0.01064 -0.01065 2.62292 R25 2.27189 -0.00127 0.00000 -0.00024 -0.00024 2.27165 R26 2.64557 -0.00228 0.00000 -0.00113 -0.00106 2.64451 R27 2.27649 -0.00661 0.00000 -0.01049 -0.01049 2.26600 A1 1.94236 -0.00059 0.00000 -0.02651 -0.02664 1.91572 A2 2.03579 0.00010 0.00000 0.02142 0.02061 2.05640 A3 1.94662 0.00107 0.00000 0.02726 0.02622 1.97284 A4 1.84545 -0.00058 0.00000 -0.01334 -0.01275 1.83270 A5 1.75080 0.00013 0.00000 -0.03876 -0.03851 1.71229 A6 1.91902 -0.00023 0.00000 0.01830 0.01709 1.93611 A7 1.97110 -0.00093 0.00000 0.04444 0.04294 2.01404 A8 2.07738 -0.00105 0.00000 -0.00289 -0.00082 2.07657 A9 2.04598 0.00164 0.00000 0.01566 0.01464 2.06062 A10 0.66856 -0.00029 0.00000 -0.06421 -0.06361 0.60495 A11 1.71856 0.00038 0.00000 0.00662 0.00646 1.72502 A12 2.07919 -0.00046 0.00000 -0.01349 -0.01458 2.06461 A13 1.65670 -0.00005 0.00000 0.02443 0.02404 1.68075 A14 2.04671 0.00004 0.00000 -0.00881 -0.00848 2.03824 A15 2.07257 0.00041 0.00000 0.02114 0.02084 2.09341 A16 0.63777 0.00039 0.00000 -0.03408 -0.03376 0.60402 A17 1.96285 0.00082 0.00000 0.00229 0.00162 1.96446 A18 2.03768 0.00031 0.00000 -0.00614 -0.00631 2.03137 A19 1.94130 0.00070 0.00000 -0.01859 -0.01857 1.92272 A20 1.90984 -0.00103 0.00000 -0.01207 -0.01198 1.89786 A21 1.70099 0.00023 0.00000 -0.04011 -0.03965 1.66133 A22 1.98345 -0.00035 0.00000 0.01034 0.00986 1.99331 A23 2.00973 0.00028 0.00000 0.02878 0.02776 2.03749 A24 1.89738 0.00019 0.00000 0.02338 0.02240 1.91978 A25 1.45810 -0.00117 0.00000 -0.01663 -0.01636 1.44173 A26 1.78714 0.00170 0.00000 -0.00919 -0.00949 1.77766 A27 1.55068 -0.00049 0.00000 0.03925 0.03896 1.58964 A28 2.26540 -0.00118 0.00000 -0.00786 -0.00825 2.25714 A29 2.13744 -0.00069 0.00000 0.00670 0.00681 2.14426 A30 1.87748 0.00186 0.00000 0.00059 0.00084 1.87831 A31 1.81747 0.00069 0.00000 -0.01295 -0.01354 1.80393 A32 1.51550 -0.00039 0.00000 -0.00094 -0.00101 1.51449 A33 1.45331 -0.00066 0.00000 0.00068 0.00123 1.45454 A34 2.24100 0.00003 0.00000 0.00446 0.00450 2.24550 A35 1.88900 0.00073 0.00000 -0.00555 -0.00571 1.88328 A36 2.15014 -0.00073 0.00000 0.00221 0.00224 2.15237 A37 2.05330 0.00055 0.00000 0.00290 0.00279 2.05609 A38 2.01343 0.00051 0.00000 0.02101 0.02069 2.03412 A39 1.90818 -0.00238 0.00000 -0.01685 -0.01727 1.89091 A40 1.95351 -0.00026 0.00000 0.00527 0.00493 1.95844 A41 1.81723 0.00071 0.00000 -0.00205 -0.00191 1.81532 A42 1.66381 0.00071 0.00000 -0.02037 -0.01991 1.64391 A43 1.90972 -0.00174 0.00000 -0.01333 -0.01323 1.89650 A44 2.03516 0.00049 0.00000 0.01550 0.01519 2.05034 A45 2.03340 0.00006 0.00000 0.00589 0.00562 2.03903 A46 1.90936 0.00036 0.00000 -0.01453 -0.01451 1.89485 A47 1.58849 0.00077 0.00000 -0.01361 -0.01352 1.57496 A48 1.93333 0.00001 0.00000 0.00957 0.00924 1.94257 A49 1.87984 0.00044 0.00000 0.00207 0.00194 1.88177 A50 2.26885 -0.00039 0.00000 -0.01314 -0.01308 2.25576 A51 2.13340 -0.00002 0.00000 0.01129 0.01135 2.14476 A52 1.87576 0.00049 0.00000 0.00196 0.00200 1.87776 A53 2.27741 -0.00050 0.00000 -0.00565 -0.00567 2.27175 A54 2.12988 0.00003 0.00000 0.00368 0.00366 2.13353 A55 1.89959 -0.00345 0.00000 0.00071 0.00071 1.90029 D1 -0.91165 0.00077 0.00000 -0.02297 -0.02397 -0.93562 D2 -1.64987 0.00145 0.00000 0.03455 0.03478 -1.61509 D3 1.06793 0.00170 0.00000 0.02952 0.02935 1.09728 D4 1.20734 -0.00043 0.00000 -0.04659 -0.04774 1.15960 D5 0.46912 0.00026 0.00000 0.01093 0.01100 0.48012 D6 -3.09626 0.00050 0.00000 0.00590 0.00557 -3.09070 D7 -2.85105 0.00034 0.00000 0.02385 0.02354 -2.82751 D8 2.69391 0.00102 0.00000 0.08137 0.08229 2.77620 D9 -0.87147 0.00127 0.00000 0.07634 0.07685 -0.79462 D10 -0.41926 0.00039 0.00000 0.03471 0.03453 -0.38473 D11 1.78657 -0.00032 0.00000 0.02567 0.02545 1.81201 D12 -2.52600 -0.00032 0.00000 0.03029 0.02991 -2.49609 D13 -2.64586 0.00106 0.00000 0.03460 0.03456 -2.61130 D14 -0.44004 0.00035 0.00000 0.02556 0.02548 -0.41456 D15 1.53058 0.00035 0.00000 0.03018 0.02995 1.56053 D16 1.64230 0.00145 0.00000 0.03420 0.03438 1.67668 D17 -2.43506 0.00074 0.00000 0.02516 0.02530 -2.40976 D18 -0.46444 0.00074 0.00000 0.02977 0.02977 -0.43468 D19 -1.43049 0.00111 0.00000 -0.02612 -0.02587 -1.45637 D20 0.82788 -0.00026 0.00000 -0.03767 -0.03740 0.79048 D21 2.70834 0.00162 0.00000 -0.02871 -0.02841 2.67994 D22 0.45998 0.00052 0.00000 -0.08554 -0.08627 0.37371 D23 2.71835 -0.00085 0.00000 -0.09709 -0.09780 2.62055 D24 -1.68437 0.00103 0.00000 -0.08813 -0.08880 -1.77317 D25 2.68119 -0.00063 0.00000 -0.06963 -0.06973 2.61145 D26 -1.34363 -0.00200 0.00000 -0.08118 -0.08126 -1.42489 D27 0.53684 -0.00012 0.00000 -0.07222 -0.07227 0.46457 D28 -0.67900 -0.00114 0.00000 -0.07298 -0.07296 -0.75196 D29 -2.85685 -0.00053 0.00000 -0.05384 -0.05359 -2.91045 D30 1.08986 -0.00119 0.00000 -0.09444 -0.09437 0.99548 D31 1.43825 -0.00121 0.00000 -0.00630 -0.00713 1.43113 D32 -0.73960 -0.00060 0.00000 0.01285 0.01225 -0.72736 D33 -3.07608 -0.00127 0.00000 -0.02776 -0.02854 -3.10461 D34 2.03836 -0.00104 0.00000 -0.07535 -0.07497 1.96339 D35 -0.13950 -0.00043 0.00000 -0.05620 -0.05560 -0.19510 D36 -2.47598 -0.00109 0.00000 -0.09681 -0.09638 -2.57235 D37 1.44720 -0.00109 0.00000 -0.02574 -0.02547 1.42173 D38 -0.71744 0.00000 0.00000 -0.00286 -0.00246 -0.71990 D39 -2.92229 -0.00020 0.00000 -0.07093 -0.07115 -2.99344 D40 1.97716 -0.00064 0.00000 -0.04350 -0.04359 1.93357 D41 -0.18748 0.00045 0.00000 -0.02063 -0.02059 -0.20806 D42 -2.39232 0.00025 0.00000 -0.08869 -0.08928 -2.48160 D43 -0.62957 -0.00221 0.00000 -0.05350 -0.05345 -0.68302 D44 -2.79421 -0.00112 0.00000 -0.03063 -0.03045 -2.82466 D45 1.28412 -0.00132 0.00000 -0.09870 -0.09914 1.18498 D46 -1.30681 0.00036 0.00000 -0.07431 -0.07439 -1.38119 D47 0.94242 0.00036 0.00000 -0.07164 -0.07169 0.87073 D48 3.10598 -0.00021 0.00000 -0.06932 -0.06942 3.03656 D49 2.68991 0.00060 0.00000 -0.05106 -0.05090 2.63901 D50 -1.34404 0.00061 0.00000 -0.04839 -0.04821 -1.39225 D51 0.81951 0.00003 0.00000 -0.04607 -0.04593 0.77358 D52 0.85596 0.00111 0.00000 -0.03559 -0.03576 0.82020 D53 3.10519 0.00112 0.00000 -0.03292 -0.03307 3.07212 D54 -1.01444 0.00054 0.00000 -0.03060 -0.03079 -1.04523 D55 3.04500 0.00046 0.00000 0.00174 0.00161 3.04661 D56 -0.87103 0.00131 0.00000 0.03992 0.04009 -0.83094 D57 0.97857 0.00102 0.00000 0.01569 0.01566 0.99424 D58 1.13502 -0.00033 0.00000 -0.04514 -0.04509 1.08993 D59 -2.78101 0.00053 0.00000 -0.00697 -0.00661 -2.78762 D60 -0.93141 0.00023 0.00000 -0.03119 -0.03103 -0.96244 D61 0.43555 -0.00103 0.00000 -0.00735 -0.00752 0.42803 D62 2.80270 -0.00017 0.00000 0.03082 0.03096 2.83366 D63 -1.63088 -0.00047 0.00000 0.00660 0.00654 -1.62434 D64 0.16619 -0.00006 0.00000 0.04646 0.04555 0.21175 D65 -1.53179 -0.00012 0.00000 0.05689 0.05661 -1.47518 D66 1.69265 -0.00037 0.00000 0.04175 0.04130 1.73395 D67 1.77023 -0.00047 0.00000 0.01475 0.01423 1.78446 D68 0.07225 -0.00054 0.00000 0.02518 0.02528 0.09753 D69 -2.98650 -0.00079 0.00000 0.01004 0.00997 -2.97653 D70 -1.45262 -0.00052 0.00000 0.00713 0.00661 -1.44601 D71 3.13258 -0.00059 0.00000 0.01756 0.01767 -3.13293 D72 0.07384 -0.00084 0.00000 0.00242 0.00236 0.07619 D73 -1.86225 -0.00109 0.00000 -0.00568 -0.00549 -1.86774 D74 1.22884 -0.00038 0.00000 -0.00013 0.00003 1.22886 D75 2.99678 0.00054 0.00000 -0.01048 -0.01059 2.98619 D76 -0.19531 0.00126 0.00000 -0.00493 -0.00507 -0.20039 D77 -0.07083 0.00063 0.00000 -0.00274 -0.00275 -0.07357 D78 3.02026 0.00134 0.00000 0.00280 0.00277 3.02303 D79 1.74028 0.00105 0.00000 -0.01503 -0.01536 1.72492 D80 -1.38351 -0.00021 0.00000 -0.01483 -0.01511 -1.39862 D81 -0.05232 0.00056 0.00000 -0.00186 -0.00176 -0.05408 D82 3.10708 -0.00070 0.00000 -0.00166 -0.00152 3.10557 D83 -3.11634 0.00028 0.00000 -0.01619 -0.01623 -3.13256 D84 0.04306 -0.00098 0.00000 -0.01600 -0.01598 0.02708 D85 -0.33676 0.00000 0.00000 0.04495 0.04492 -0.29184 D86 1.91247 -0.00038 0.00000 0.04443 0.04438 1.95686 D87 -2.40766 -0.00001 0.00000 0.04701 0.04692 -2.36074 D88 -2.54517 0.00026 0.00000 0.05238 0.05244 -2.49273 D89 -0.29594 -0.00012 0.00000 0.05186 0.05190 -0.24404 D90 1.66712 0.00025 0.00000 0.05444 0.05444 1.72155 D91 1.74453 0.00016 0.00000 0.05374 0.05386 1.79839 D92 -2.28942 -0.00022 0.00000 0.05322 0.05332 -2.23610 D93 -0.32637 0.00015 0.00000 0.05581 0.05586 -0.27051 D94 0.03751 -0.00050 0.00000 0.00134 0.00139 0.03890 D95 -3.05835 -0.00113 0.00000 -0.00285 -0.00286 -3.06121 D96 0.00665 -0.00021 0.00000 0.00023 0.00014 0.00680 D97 3.13227 0.00091 0.00000 -0.00006 -0.00019 3.13208 Item Value Threshold Converged? Maximum Force 0.016644 0.000450 NO RMS Force 0.001899 0.000300 NO Maximum Displacement 0.212999 0.001800 NO RMS Displacement 0.052745 0.001200 NO Predicted change in Energy=-3.238062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481100 -1.298448 0.393580 2 6 0 -0.062104 -1.467933 0.374493 3 6 0 -0.780254 1.317530 0.526405 4 6 0 -1.901900 0.492712 0.160744 5 1 0 -2.067122 -1.826520 -0.359879 6 1 0 -1.913591 -1.430295 1.386818 7 1 0 -2.251760 0.640764 -0.863489 8 1 0 -2.749466 0.484862 0.846824 9 6 0 1.457367 -0.237202 -2.232088 10 1 0 1.167226 -1.180876 -2.672830 11 6 0 0.870310 0.984434 -2.346736 12 1 0 -0.056567 1.244883 -2.838869 13 1 0 -0.272854 1.842100 -0.281721 14 1 0 0.428523 -1.701009 -0.568799 15 6 0 0.003410 0.980052 1.639155 16 1 0 0.895760 1.574932 1.831612 17 1 0 -0.531603 0.733326 2.553897 18 6 0 0.692327 -0.840344 1.380483 19 1 0 1.772253 -0.786135 1.239613 20 1 0 0.439946 -1.086946 2.409372 21 6 0 2.710780 -0.062546 -1.453948 22 6 0 1.778786 1.984505 -1.741742 23 8 0 2.874417 1.294220 -1.211211 24 8 0 3.467835 -0.896664 -1.034223 25 8 0 1.671154 3.175765 -1.656951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429210 0.000000 3 C 2.711488 2.880559 0.000000 4 C 1.854599 2.697159 1.439487 0.000000 5 H 1.090863 2.165175 3.510923 2.382684 0.000000 6 H 1.091308 2.110504 3.094399 2.280646 1.797642 7 H 2.436121 3.282346 2.134279 1.092417 2.524917 8 H 2.234811 3.355358 2.161898 1.090475 2.695220 9 C 4.081050 3.258489 3.877296 4.188447 4.295710 10 H 4.053434 3.298459 4.502201 4.499952 4.028351 11 C 4.272004 3.780024 3.330203 3.770198 4.525215 12 H 4.352765 4.205365 3.442974 3.601207 4.429587 13 H 3.432045 3.381028 1.088897 2.161115 4.084640 14 H 2.175980 1.088503 3.431063 3.282608 2.507518 15 C 2.991118 2.756137 1.402225 2.460367 4.019961 16 H 3.996712 3.507097 2.139823 3.433642 5.015095 17 H 3.113939 3.133014 2.124582 2.768174 4.171416 18 C 2.430560 1.405365 2.748520 3.161457 3.408220 19 H 3.400374 2.139660 3.383691 4.037178 4.287374 20 H 2.792591 2.130244 3.288762 3.610524 3.808032 21 C 4.744752 3.606549 4.244258 4.918572 5.209313 22 C 5.095512 4.448219 3.483967 4.403674 5.587886 23 O 5.316748 4.332101 4.046785 5.033674 5.906149 24 O 5.166432 3.843345 5.038301 5.673832 5.652887 25 O 5.844653 5.356760 3.772198 4.823847 6.378084 6 7 8 9 10 6 H 0.000000 7 H 3.076934 0.000000 8 H 2.158265 1.788068 0.000000 9 C 5.087564 4.049878 5.262939 0.000000 10 H 5.102391 4.275694 5.522964 1.081183 0.000000 11 C 5.245994 3.473536 4.852956 1.360212 2.209766 12 H 5.334937 3.014293 4.627491 2.203805 2.722048 13 H 4.023010 2.386993 3.041269 3.334831 4.114562 14 H 3.063205 3.571367 4.108727 2.442904 2.289797 15 C 3.090039 3.385873 2.907118 4.310710 4.961582 16 H 4.137835 4.247719 3.930106 4.484740 5.287549 17 H 2.820145 3.827014 2.809760 5.272910 5.819697 18 C 2.671870 3.987072 3.726514 3.741623 4.095222 19 H 3.744604 4.759387 4.713349 3.528908 3.978579 20 H 2.588946 4.576230 3.883875 4.827045 5.134836 21 C 5.596919 5.046790 5.950420 1.485614 2.262497 22 C 5.923039 4.338464 5.427216 2.297767 3.355677 23 O 6.090793 5.179344 6.043065 2.322816 3.343192 24 O 5.925028 5.925083 6.640918 2.431410 2.838770 25 O 6.582607 4.737623 5.749063 3.467684 4.501808 11 12 13 14 15 11 C 0.000000 12 H 1.081263 0.000000 13 H 2.511315 2.634854 0.000000 14 H 3.250822 3.750575 3.623254 0.000000 15 C 4.079076 4.486249 2.123491 3.499124 0.000000 16 H 4.219943 4.777996 2.429652 4.088040 1.089591 17 H 5.103393 5.437764 3.055661 4.074194 1.088056 18 C 4.153752 4.765705 3.300000 2.147100 1.963506 19 H 4.100038 4.909545 3.661221 2.431657 2.531374 20 H 5.205419 5.764372 4.040962 3.040840 2.248617 21 C 2.297948 3.359402 3.728789 2.945632 4.240772 22 C 1.480367 2.262576 2.522135 4.096586 3.948588 23 O 2.324183 3.352964 3.327076 3.920011 4.057828 24 O 3.465307 4.501598 4.696791 3.178209 4.761434 25 O 2.432917 2.847851 2.729301 5.148896 4.297306 16 17 18 19 20 16 H 0.000000 17 H 1.807585 0.000000 18 C 2.465453 2.313296 0.000000 19 H 2.587149 3.056772 1.090423 0.000000 20 H 2.761733 2.068377 1.087713 1.798295 0.000000 21 C 4.095185 5.216252 3.565547 2.942735 4.596882 22 C 3.703558 5.035460 4.348385 4.070008 5.334608 23 O 3.640419 5.107995 4.004343 3.398409 4.970435 24 O 4.575737 5.614889 3.679324 2.838582 4.589409 25 O 3.915861 5.343116 5.129643 4.908865 6.018435 21 22 23 24 25 21 C 0.000000 22 C 2.267566 0.000000 23 O 1.387989 1.399415 0.000000 24 O 1.202104 3.413884 2.276718 0.000000 25 O 3.407153 1.199114 2.277441 4.494500 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.798743 -0.566514 -0.907035 2 6 0 -1.760222 -1.352848 -0.318994 3 6 0 -1.508175 1.423216 0.407339 4 6 0 -2.419024 1.235954 -0.691483 5 1 0 -2.988332 -0.689570 -1.974225 6 1 0 -3.730420 -0.596459 -0.339553 7 1 0 -2.061057 1.635455 -1.643131 8 1 0 -3.454469 1.535866 -0.527034 9 6 0 1.258993 -0.662782 -1.331861 10 1 0 0.986521 -1.321227 -2.144981 11 6 0 1.264360 0.696725 -1.288393 12 1 0 0.918151 1.397750 -2.035275 13 1 0 -0.498998 1.747614 0.158293 14 1 0 -0.928357 -1.677991 -0.941184 15 6 0 -1.645591 0.651102 1.569746 16 1 0 -0.884911 0.756376 2.342722 17 1 0 -2.647652 0.573911 1.986617 18 6 0 -1.553053 -1.244640 1.066800 19 1 0 -0.633226 -1.666981 1.472471 20 1 0 -2.404013 -1.461184 1.708748 21 6 0 1.831072 -1.155864 -0.052546 22 6 0 1.933444 1.109314 -0.033967 23 8 0 2.250045 -0.052847 0.678431 24 8 0 1.906380 -2.281286 0.363158 25 8 0 2.182124 2.204691 0.385773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0915455 0.6090691 0.5055070 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 787.1129195651 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009660 0.002120 0.002409 Ang= -1.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.820844793 A.U. after 14 cycles NFock= 14 Conv=0.44D-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 0.001468912 0.000991788 -0.000353887 2 6 -0.000186139 -0.000029419 0.002951627 3 6 0.002390973 -0.006087429 -0.001300891 4 6 0.000784513 -0.000729694 0.002470504 5 1 0.000622240 0.000376350 -0.000635652 6 1 -0.000792834 -0.000372084 -0.000405925 7 1 -0.001072348 -0.000255759 0.000471762 8 1 0.000203357 0.000745604 0.000820124 9 6 -0.006852869 0.021686691 -0.006859356 10 1 -0.001630726 -0.000869373 0.003091861 11 6 0.010452888 -0.021029070 -0.003338519 12 1 0.000470973 0.001646621 -0.000492012 13 1 -0.001187452 0.000314388 0.000220687 14 1 -0.001395983 0.002143541 -0.000614096 15 6 -0.007250745 0.016679378 0.001489206 16 1 0.000353563 -0.000625714 -0.000153316 17 1 -0.000383751 -0.000544256 -0.000139306 18 6 0.005271396 -0.014910825 -0.000044159 19 1 -0.000288644 -0.000167156 -0.000402792 20 1 -0.001102235 0.001040856 0.000236512 21 6 -0.001041213 -0.004620721 0.000239956 22 6 -0.001613635 -0.000627265 0.004422240 23 8 0.001171221 0.001851828 0.000893005 24 8 0.000517719 0.002450982 -0.001447408 25 8 0.001090818 0.000940738 -0.001120166 ------------------------------------------------------------------- Cartesian Forces: Max 0.021686691 RMS 0.004991964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018018692 RMS 0.001881468 Search for a saddle point. Step number 64 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01504 0.00048 0.00274 0.00633 0.00872 Eigenvalues --- 0.01043 0.01212 0.01447 0.01858 0.02034 Eigenvalues --- 0.02386 0.02796 0.02978 0.03265 0.03353 Eigenvalues --- 0.03608 0.03972 0.04096 0.04384 0.04512 Eigenvalues --- 0.04657 0.05087 0.05427 0.05450 0.05681 Eigenvalues --- 0.05792 0.06098 0.06352 0.06616 0.06756 Eigenvalues --- 0.07290 0.07462 0.08057 0.09426 0.09772 Eigenvalues --- 0.10323 0.10778 0.11041 0.13307 0.14615 Eigenvalues --- 0.15261 0.17738 0.18264 0.21116 0.21530 Eigenvalues --- 0.23874 0.25318 0.25770 0.26793 0.28035 Eigenvalues --- 0.28158 0.28341 0.28724 0.28948 0.29012 Eigenvalues --- 0.29196 0.29344 0.29385 0.29476 0.29582 Eigenvalues --- 0.31023 0.32140 0.34301 0.39291 0.42606 Eigenvalues --- 0.44079 0.64085 0.80189 4.61801 Eigenvectors required to have negative eigenvalues: R2 R21 D45 D21 D19 1 0.44985 -0.26443 -0.20102 0.18356 0.17864 D39 D24 D20 D22 D27 1 -0.17857 0.17255 0.16802 0.16763 0.15857 RFO step: Lambda0=1.387862529D-03 Lambda=-4.70936505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.579 Iteration 1 RMS(Cart)= 0.04443729 RMS(Int)= 0.00126787 Iteration 2 RMS(Cart)= 0.00124194 RMS(Int)= 0.00051975 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00051975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70081 -0.00120 0.00000 -0.03727 -0.03749 2.66332 R2 3.50468 -0.00193 0.00000 0.19291 0.19267 3.69736 R3 2.06143 -0.00008 0.00000 -0.00204 -0.00204 2.05939 R4 2.06227 -0.00001 0.00000 -0.00570 -0.00570 2.05657 R5 6.15765 0.00292 0.00000 0.09734 0.09718 6.25483 R6 2.05697 -0.00056 0.00000 0.00020 0.00020 2.05717 R7 2.65576 -0.00114 0.00000 0.01336 0.01364 2.66940 R8 2.72024 -0.00177 0.00000 -0.04204 -0.04207 2.67817 R9 6.29317 0.00304 0.00000 0.10166 0.10177 6.39494 R10 2.05772 -0.00057 0.00000 0.00021 0.00021 2.05792 R11 2.64982 -0.00263 0.00000 0.00217 0.00211 2.65193 R12 2.06437 -0.00014 0.00000 -0.00285 -0.00285 2.06152 R13 2.06070 0.00035 0.00000 -0.00520 -0.00520 2.05550 R14 2.04314 -0.00006 0.00000 0.00118 0.00118 2.04431 R15 2.57043 -0.01802 0.00000 -0.00520 -0.00527 2.56516 R16 2.80740 0.00071 0.00000 -0.00103 -0.00107 2.80633 R17 2.04329 0.00022 0.00000 0.00163 0.00163 2.04492 R18 2.79749 0.00227 0.00000 -0.00230 -0.00226 2.79523 R19 2.05903 -0.00008 0.00000 -0.00007 -0.00007 2.05895 R20 2.05613 0.00019 0.00000 0.00056 0.00056 2.05669 R21 3.71049 0.01139 0.00000 0.04595 0.04633 3.75682 R22 2.06060 -0.00024 0.00000 -0.00132 -0.00132 2.05929 R23 2.05548 0.00024 0.00000 -0.00073 -0.00073 2.05475 R24 2.62292 0.00007 0.00000 0.01591 0.01589 2.63881 R25 2.27165 -0.00188 0.00000 -0.00292 -0.00292 2.26873 R26 2.64451 -0.00163 0.00000 -0.00157 -0.00154 2.64297 R27 2.26600 0.00076 0.00000 0.00403 0.00403 2.27002 A1 1.91572 0.00026 0.00000 -0.02560 -0.02593 1.88980 A2 2.05640 -0.00002 0.00000 0.02600 0.02467 2.08107 A3 1.97284 0.00007 0.00000 0.03104 0.02936 2.00220 A4 1.83270 -0.00100 0.00000 -0.02087 -0.01990 1.81280 A5 1.71229 0.00077 0.00000 -0.05623 -0.05579 1.65651 A6 1.93611 -0.00001 0.00000 0.02332 0.02109 1.95721 A7 2.01404 -0.00131 0.00000 0.02806 0.02647 2.04052 A8 2.07657 -0.00125 0.00000 -0.01091 -0.00959 2.06698 A9 2.06062 0.00090 0.00000 0.01341 0.01315 2.07377 A10 0.60495 0.00008 0.00000 -0.05616 -0.05573 0.54922 A11 1.72502 0.00069 0.00000 0.00987 0.00988 1.73491 A12 2.06461 0.00040 0.00000 -0.00564 -0.00678 2.05782 A13 1.68075 -0.00011 0.00000 0.03460 0.03501 1.71575 A14 2.03824 -0.00005 0.00000 -0.00026 0.00078 2.03902 A15 2.09341 0.00042 0.00000 0.01551 0.01424 2.10765 A16 0.60402 0.00029 0.00000 -0.03307 -0.03315 0.57086 A17 1.96446 0.00083 0.00000 -0.00063 -0.00108 1.96338 A18 2.03137 0.00032 0.00000 -0.00555 -0.00559 2.02578 A19 1.92272 0.00075 0.00000 -0.02780 -0.02819 1.89453 A20 1.89786 -0.00148 0.00000 -0.01643 -0.01541 1.88245 A21 1.66133 0.00119 0.00000 -0.05949 -0.05919 1.60214 A22 1.99331 0.00017 0.00000 0.03473 0.03401 2.02733 A23 2.03749 -0.00051 0.00000 0.02352 0.02097 2.05846 A24 1.91978 -0.00007 0.00000 0.02434 0.02222 1.94200 A25 1.44173 -0.00122 0.00000 -0.01835 -0.01841 1.42332 A26 1.77766 0.00161 0.00000 -0.01522 -0.01525 1.76240 A27 1.58964 -0.00081 0.00000 0.04349 0.04352 1.63316 A28 2.25714 -0.00086 0.00000 -0.00095 -0.00126 2.25588 A29 2.14426 -0.00114 0.00000 -0.00066 -0.00052 2.14374 A30 1.87831 0.00202 0.00000 0.00120 0.00136 1.87967 A31 1.80393 0.00106 0.00000 0.00508 0.00524 1.80917 A32 1.51449 -0.00035 0.00000 -0.03046 -0.03054 1.48395 A33 1.45454 -0.00121 0.00000 0.02334 0.02313 1.47767 A34 2.24550 -0.00044 0.00000 -0.00147 -0.00154 2.24396 A35 1.88328 0.00179 0.00000 0.00525 0.00513 1.88841 A36 2.15237 -0.00133 0.00000 -0.00325 -0.00310 2.14928 A37 2.05609 0.00071 0.00000 -0.00143 -0.00124 2.05485 A38 2.03412 0.00009 0.00000 0.00788 0.00758 2.04170 A39 1.89091 -0.00188 0.00000 -0.00758 -0.00757 1.88334 A40 1.95844 -0.00006 0.00000 0.00375 0.00373 1.96217 A41 1.81532 0.00013 0.00000 -0.00502 -0.00515 1.81017 A42 1.64391 0.00078 0.00000 -0.00085 -0.00075 1.64316 A43 1.89650 -0.00240 0.00000 -0.00748 -0.00718 1.88931 A44 2.05034 0.00054 0.00000 -0.00164 -0.00223 2.04811 A45 2.03903 0.00027 0.00000 0.00393 0.00418 2.04321 A46 1.89485 0.00039 0.00000 -0.01730 -0.01741 1.87744 A47 1.57496 0.00106 0.00000 0.01209 0.01187 1.58684 A48 1.94257 0.00003 0.00000 0.00950 0.00963 1.95220 A49 1.88177 0.00007 0.00000 -0.00440 -0.00447 1.87730 A50 2.25576 0.00164 0.00000 0.01259 0.01262 2.26838 A51 2.14476 -0.00169 0.00000 -0.00843 -0.00840 2.13636 A52 1.87776 -0.00004 0.00000 -0.00160 -0.00156 1.87620 A53 2.27175 0.00055 0.00000 -0.00069 -0.00071 2.27104 A54 2.13353 -0.00049 0.00000 0.00234 0.00232 2.13585 A55 1.90029 -0.00376 0.00000 -0.00040 -0.00041 1.89988 D1 -0.93562 0.00095 0.00000 -0.04457 -0.04544 -0.98105 D2 -1.61509 0.00133 0.00000 0.01228 0.01235 -1.60274 D3 1.09728 0.00153 0.00000 0.00312 0.00271 1.09999 D4 1.15960 -0.00019 0.00000 -0.07475 -0.07592 1.08368 D5 0.48012 0.00019 0.00000 -0.01790 -0.01813 0.46199 D6 -3.09070 0.00039 0.00000 -0.02706 -0.02777 -3.11847 D7 -2.82751 -0.00016 0.00000 0.02155 0.02166 -2.80585 D8 2.77620 0.00022 0.00000 0.07840 0.07945 2.85564 D9 -0.79462 0.00042 0.00000 0.06924 0.06981 -0.72481 D10 -0.38473 0.00034 0.00000 0.05466 0.05433 -0.33040 D11 1.81201 0.00004 0.00000 0.06813 0.06767 1.87969 D12 -2.49609 0.00010 0.00000 0.06624 0.06552 -2.43057 D13 -2.61130 0.00087 0.00000 0.05224 0.05236 -2.55894 D14 -0.41456 0.00056 0.00000 0.06572 0.06570 -0.34886 D15 1.56053 0.00062 0.00000 0.06383 0.06355 1.62407 D16 1.67668 0.00088 0.00000 0.05319 0.05342 1.73010 D17 -2.40976 0.00058 0.00000 0.06667 0.06676 -2.34300 D18 -0.43468 0.00064 0.00000 0.06478 0.06460 -0.37007 D19 -1.45637 0.00035 0.00000 0.01481 0.01516 -1.44120 D20 0.79048 -0.00072 0.00000 0.01078 0.01142 0.80190 D21 2.67994 0.00132 0.00000 0.02054 0.02099 2.70093 D22 0.37371 -0.00005 0.00000 -0.04890 -0.04954 0.32417 D23 2.62055 -0.00113 0.00000 -0.05293 -0.05328 2.56727 D24 -1.77317 0.00091 0.00000 -0.04317 -0.04372 -1.81689 D25 2.61145 -0.00053 0.00000 -0.02426 -0.02440 2.58705 D26 -1.42489 -0.00160 0.00000 -0.02829 -0.02814 -1.45303 D27 0.46457 0.00043 0.00000 -0.01853 -0.01858 0.44599 D28 -0.75196 -0.00094 0.00000 -0.05752 -0.05719 -0.80915 D29 -2.91045 0.00017 0.00000 -0.02649 -0.02620 -2.93665 D30 0.99548 -0.00093 0.00000 -0.04559 -0.04525 0.95023 D31 1.43113 -0.00156 0.00000 -0.00692 -0.00739 1.42373 D32 -0.72736 -0.00046 0.00000 0.02411 0.02359 -0.70377 D33 -3.10461 -0.00155 0.00000 0.00501 0.00454 -3.10007 D34 1.96339 -0.00115 0.00000 -0.06797 -0.06751 1.89588 D35 -0.19510 -0.00005 0.00000 -0.03694 -0.03652 -0.23162 D36 -2.57235 -0.00114 0.00000 -0.05604 -0.05558 -2.62793 D37 1.42173 -0.00152 0.00000 -0.04039 -0.03938 1.38235 D38 -0.71990 -0.00028 0.00000 -0.02256 -0.02142 -0.74132 D39 -2.99344 0.00017 0.00000 -0.11941 -0.11951 -3.11295 D40 1.93357 -0.00120 0.00000 -0.05457 -0.05437 1.87920 D41 -0.20806 0.00004 0.00000 -0.03675 -0.03640 -0.24447 D42 -2.48160 0.00049 0.00000 -0.13359 -0.13449 -2.61610 D43 -0.68302 -0.00266 0.00000 -0.07229 -0.07207 -0.75510 D44 -2.82466 -0.00142 0.00000 -0.05446 -0.05411 -2.87877 D45 1.18498 -0.00098 0.00000 -0.15131 -0.15220 1.03279 D46 -1.38119 0.00079 0.00000 -0.04674 -0.04668 -1.42787 D47 0.87073 0.00038 0.00000 -0.05557 -0.05539 0.81534 D48 3.03656 -0.00074 0.00000 -0.05685 -0.05683 2.97973 D49 2.63901 0.00100 0.00000 -0.01924 -0.01906 2.61995 D50 -1.39225 0.00059 0.00000 -0.02807 -0.02777 -1.42002 D51 0.77358 -0.00053 0.00000 -0.02935 -0.02922 0.74436 D52 0.82020 0.00158 0.00000 -0.00831 -0.00871 0.81149 D53 3.07212 0.00116 0.00000 -0.01714 -0.01742 3.05471 D54 -1.04523 0.00005 0.00000 -0.01842 -0.01886 -1.06409 D55 3.04661 0.00027 0.00000 0.02586 0.02612 3.07273 D56 -0.83094 0.00123 0.00000 0.04103 0.04129 -0.78965 D57 0.99424 0.00108 0.00000 0.03915 0.03936 1.03359 D58 1.08993 -0.00051 0.00000 -0.03061 -0.03070 1.05923 D59 -2.78762 0.00044 0.00000 -0.01544 -0.01553 -2.80315 D60 -0.96244 0.00030 0.00000 -0.01732 -0.01747 -0.97990 D61 0.42803 -0.00108 0.00000 0.00671 0.00676 0.43479 D62 2.83366 -0.00012 0.00000 0.02189 0.02193 2.85559 D63 -1.62434 -0.00027 0.00000 0.02001 0.01999 -1.60435 D64 0.21175 -0.00015 0.00000 0.01468 0.01475 0.22650 D65 -1.47518 -0.00042 0.00000 0.05122 0.05120 -1.42398 D66 1.73395 -0.00072 0.00000 0.04249 0.04249 1.77644 D67 1.78446 -0.00061 0.00000 -0.02203 -0.02196 1.76249 D68 0.09753 -0.00088 0.00000 0.01451 0.01448 0.11201 D69 -2.97653 -0.00118 0.00000 0.00578 0.00578 -2.97075 D70 -1.44601 -0.00030 0.00000 -0.02727 -0.02719 -1.47319 D71 -3.13293 -0.00058 0.00000 0.00928 0.00926 -3.12367 D72 0.07619 -0.00088 0.00000 0.00055 0.00056 0.07675 D73 -1.86774 -0.00095 0.00000 0.00363 0.00343 -1.86432 D74 1.22886 -0.00050 0.00000 -0.00270 -0.00290 1.22596 D75 2.98619 0.00095 0.00000 -0.00278 -0.00278 2.98341 D76 -0.20039 0.00140 0.00000 -0.00912 -0.00911 -0.20949 D77 -0.07357 0.00067 0.00000 0.00206 0.00208 -0.07149 D78 3.02303 0.00111 0.00000 -0.00428 -0.00424 3.01879 D79 1.72492 0.00132 0.00000 0.00979 0.01004 1.73497 D80 -1.39862 -0.00009 0.00000 0.00668 0.00690 -1.39172 D81 -0.05408 0.00067 0.00000 -0.00242 -0.00247 -0.05655 D82 3.10557 -0.00075 0.00000 -0.00553 -0.00561 3.09995 D83 -3.13256 0.00035 0.00000 -0.01064 -0.01065 3.13998 D84 0.02708 -0.00106 0.00000 -0.01375 -0.01379 0.01329 D85 -0.29184 0.00024 0.00000 0.02838 0.02884 -0.26299 D86 1.95686 -0.00048 0.00000 0.00887 0.00928 1.96614 D87 -2.36074 0.00000 0.00000 0.02090 0.02117 -2.33957 D88 -2.49273 0.00035 0.00000 0.03723 0.03741 -2.45532 D89 -0.24404 -0.00037 0.00000 0.01771 0.01785 -0.22619 D90 1.72155 0.00011 0.00000 0.02975 0.02974 1.75129 D91 1.79839 0.00015 0.00000 0.03452 0.03471 1.83310 D92 -2.23610 -0.00057 0.00000 0.01500 0.01515 -2.22095 D93 -0.27051 -0.00009 0.00000 0.02704 0.02704 -0.24347 D94 0.03890 -0.00046 0.00000 -0.00350 -0.00356 0.03534 D95 -3.06121 -0.00097 0.00000 0.00169 0.00153 -3.05968 D96 0.00680 -0.00034 0.00000 0.00352 0.00358 0.01038 D97 3.13208 0.00095 0.00000 0.00629 0.00639 3.13847 Item Value Threshold Converged? Maximum Force 0.018019 0.000450 NO RMS Force 0.001881 0.000300 NO Maximum Displacement 0.170349 0.001800 NO RMS Displacement 0.044565 0.001200 NO Predicted change in Energy=-1.909972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493204 -1.348715 0.389423 2 6 0 -0.089756 -1.477279 0.378086 3 6 0 -0.794348 1.313911 0.540604 4 6 0 -1.937216 0.547505 0.201479 5 1 0 -2.078368 -1.832685 -0.392231 6 1 0 -1.952005 -1.455030 1.370534 7 1 0 -2.337756 0.699429 -0.801803 8 1 0 -2.734720 0.468838 0.936969 9 6 0 1.506923 -0.239874 -2.243931 10 1 0 1.220102 -1.192993 -2.667723 11 6 0 0.904580 0.970464 -2.365857 12 1 0 -0.039832 1.209669 -2.836880 13 1 0 -0.271214 1.805090 -0.278548 14 1 0 0.406883 -1.653070 -0.574548 15 6 0 -0.015205 0.983867 1.660145 16 1 0 0.888912 1.565322 1.837923 17 1 0 -0.547124 0.751533 2.580793 18 6 0 0.657999 -0.870079 1.411317 19 1 0 1.738316 -0.812951 1.280333 20 1 0 0.387093 -1.124307 2.433204 21 6 0 2.773746 -0.040283 -1.495139 22 6 0 1.807968 1.995263 -1.798743 23 8 0 2.922183 1.330824 -1.276127 24 8 0 3.553783 -0.847867 -1.070064 25 8 0 1.684033 3.188588 -1.738706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409370 0.000000 3 C 2.756960 2.883331 0.000000 4 C 1.956558 2.746643 1.417227 0.000000 5 H 1.089783 2.162008 3.524196 2.457177 0.000000 6 H 1.088292 2.110312 3.113838 2.318848 1.807189 7 H 2.515389 3.344203 2.135826 1.090911 2.578107 8 H 2.268185 3.330998 2.153206 1.087725 2.737622 9 C 4.143048 3.309914 3.932395 4.296753 4.338220 10 H 4.090529 3.327687 4.542680 4.607636 4.057953 11 C 4.326607 3.809117 3.384055 3.853039 4.544318 12 H 4.366537 4.190249 3.462306 3.642822 4.403164 13 H 3.447598 3.352318 1.089007 2.141847 4.063513 14 H 2.152255 1.088607 3.389615 3.307498 2.498394 15 C 3.039762 2.776053 1.403341 2.451989 4.049921 16 H 4.032895 3.513735 2.140002 3.420658 5.032375 17 H 3.179340 3.166813 2.130671 2.763172 4.226318 18 C 2.429205 1.412585 2.763560 3.195058 3.415714 19 H 3.394626 2.144115 3.388971 4.065010 4.290036 20 H 2.786201 2.139039 3.304942 3.630147 3.816200 21 C 4.844629 3.711277 4.325434 5.041545 5.288868 22 C 5.183435 4.516468 3.564945 4.485900 5.633389 23 O 5.426751 4.437751 4.136834 5.139131 5.982856 24 O 5.277597 3.970980 5.116032 5.806459 5.757643 25 O 5.933876 5.421941 3.853834 4.883962 6.417308 6 7 8 9 10 6 H 0.000000 7 H 3.083755 0.000000 8 H 2.121765 1.798355 0.000000 9 C 5.148315 4.212312 5.349012 0.000000 10 H 5.141833 4.440864 5.603222 1.081805 0.000000 11 C 5.291854 3.610050 4.940120 1.357424 2.207085 12 H 5.334731 3.111645 4.696082 2.201184 2.718240 13 H 4.021556 2.401432 3.054818 3.347593 4.113476 14 H 3.063807 3.622007 4.081279 2.448275 2.292244 15 C 3.127825 3.396518 2.860769 4.365344 4.999515 16 H 4.172744 4.257853 3.891620 4.505796 5.293282 17 H 2.882245 3.827666 2.750936 5.336662 5.869514 18 C 2.675061 4.041757 3.678076 3.805084 4.130230 19 H 3.746848 4.820472 4.665719 3.578044 4.000016 20 H 2.590371 4.606092 3.810846 4.889973 5.168954 21 C 5.704938 5.211078 6.042975 1.485048 2.262190 22 C 6.007182 4.456467 5.518162 2.298838 3.356440 23 O 6.206730 5.318890 6.135255 2.325230 3.347128 24 O 6.053005 6.097239 6.731060 2.436649 2.849157 25 O 6.667183 4.821668 5.837949 3.470010 4.502950 11 12 13 14 15 11 C 0.000000 12 H 1.082125 0.000000 13 H 2.536918 2.636879 0.000000 14 H 3.215497 3.676000 3.536425 0.000000 15 C 4.129755 4.502758 2.120962 3.482161 0.000000 16 H 4.245688 4.779418 2.425454 4.050977 1.089552 17 H 5.159915 5.460624 3.059728 4.080247 1.088352 18 C 4.208971 4.781160 3.297818 2.149370 1.988022 19 H 4.143717 4.919781 3.649995 2.432920 2.539222 20 H 5.261829 5.779576 4.045780 3.053941 2.281197 21 C 2.296419 3.358402 3.762615 3.008424 4.333930 22 C 1.479170 2.260366 2.582665 4.095366 4.038662 23 O 2.321226 3.350247 3.379034 3.965169 4.167771 24 O 3.464634 4.502129 4.721788 3.285859 4.852522 25 O 2.433298 2.844964 2.805195 5.140820 4.393221 16 17 18 19 20 16 H 0.000000 17 H 1.810058 0.000000 18 C 2.483242 2.334442 0.000000 19 H 2.586228 3.059746 1.089727 0.000000 20 H 2.800051 2.100790 1.087326 1.803291 0.000000 21 C 4.152092 5.316801 3.689503 3.061434 4.722617 22 C 3.775559 5.125784 4.453885 4.167928 5.446098 23 O 3.726457 5.219914 4.146426 3.540170 5.119911 24 O 4.624004 5.718766 3.813569 2.970103 4.730459 25 O 4.007428 5.438324 5.239099 5.012969 6.139051 21 22 23 24 25 21 C 0.000000 22 C 2.273400 0.000000 23 O 1.396400 1.398599 0.000000 24 O 1.200558 3.415001 2.277735 0.000000 25 O 3.416490 1.201245 2.279974 4.498446 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833655 -0.613293 -0.947642 2 6 0 -1.797899 -1.356620 -0.346811 3 6 0 -1.556472 1.413079 0.417440 4 6 0 -2.473907 1.287581 -0.655451 5 1 0 -2.986886 -0.687654 -2.024033 6 1 0 -3.773224 -0.615783 -0.398475 7 1 0 -2.162344 1.719288 -1.607630 8 1 0 -3.523547 1.490486 -0.454869 9 6 0 1.292764 -0.672246 -1.313745 10 1 0 1.017449 -1.337976 -2.120781 11 6 0 1.280475 0.684639 -1.277533 12 1 0 0.902762 1.375952 -2.019432 13 1 0 -0.539761 1.708596 0.162677 14 1 0 -0.933647 -1.624307 -0.952183 15 6 0 -1.701076 0.639883 1.579603 16 1 0 -0.931684 0.727726 2.346051 17 1 0 -2.701351 0.565709 2.002045 18 6 0 -1.625116 -1.275571 1.052822 19 1 0 -0.709766 -1.695240 1.469375 20 1 0 -2.490786 -1.498269 1.671933 21 6 0 1.895370 -1.152282 -0.044179 22 6 0 1.966629 1.119999 -0.041573 23 8 0 2.311823 -0.030261 0.675242 24 8 0 1.996632 -2.267732 0.388093 25 8 0 2.210310 2.225550 0.360131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0847962 0.5853168 0.4872327 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 780.4252368000 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000597 0.001368 -0.003104 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.822812426 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.000856308 -0.003791757 -0.000340077 2 6 0.001575699 0.001901379 0.004495590 3 6 0.002309862 -0.004700369 -0.002786379 4 6 -0.002240693 0.002973107 0.001717419 5 1 0.000746660 0.000682139 -0.000762911 6 1 -0.000954633 -0.000833393 0.000198327 7 1 -0.000659373 -0.000106211 0.000296890 8 1 -0.000076794 0.000657178 0.001091162 9 6 -0.006103846 0.019552357 -0.008199300 10 1 -0.001725495 -0.000665552 0.003661821 11 6 0.007499360 -0.020203254 -0.004276687 12 1 0.000965675 0.001344043 -0.000588892 13 1 -0.000896834 0.000676723 -0.000192347 14 1 -0.000891901 0.000909253 -0.000094443 15 6 -0.002510316 0.009274762 0.002513293 16 1 0.000187171 -0.000792330 0.000106642 17 1 -0.000523993 0.000122186 -0.000164936 18 6 0.001292169 -0.008515363 -0.001758171 19 1 0.000027766 -0.000031194 -0.000053119 20 1 -0.000699423 0.000206101 0.000237822 21 6 0.000203726 0.000955957 0.002879909 22 6 0.000799284 0.002627514 0.006090618 23 8 0.000073270 -0.000133115 -0.000419775 24 8 -0.000245121 0.001254327 -0.002384673 25 8 0.000991470 -0.003364488 -0.001267782 ------------------------------------------------------------------- Cartesian Forces: Max 0.020203254 RMS 0.004233343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017410297 RMS 0.001685740 Search for a saddle point. Step number 65 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01724 0.00018 0.00303 0.00626 0.00870 Eigenvalues --- 0.01057 0.01227 0.01459 0.01850 0.02032 Eigenvalues --- 0.02384 0.02801 0.02970 0.03252 0.03344 Eigenvalues --- 0.03600 0.03978 0.04095 0.04378 0.04498 Eigenvalues --- 0.04657 0.05078 0.05389 0.05429 0.05659 Eigenvalues --- 0.05766 0.06063 0.06339 0.06597 0.06721 Eigenvalues --- 0.07250 0.07413 0.08039 0.09421 0.09777 Eigenvalues --- 0.10310 0.10724 0.11029 0.13288 0.14634 Eigenvalues --- 0.15248 0.17665 0.18153 0.21104 0.21477 Eigenvalues --- 0.23817 0.25334 0.25791 0.26781 0.28035 Eigenvalues --- 0.28158 0.28342 0.28723 0.28945 0.29012 Eigenvalues --- 0.29191 0.29343 0.29382 0.29475 0.29584 Eigenvalues --- 0.31013 0.32143 0.34286 0.39301 0.42618 Eigenvalues --- 0.44099 0.64085 0.80193 4.61449 Eigenvectors required to have negative eigenvalues: R2 R21 D45 D39 D21 1 0.49135 -0.24092 -0.23387 -0.20124 0.17666 D19 D42 D20 D9 D24 1 0.17208 -0.16752 0.15894 0.15483 0.14370 RFO step: Lambda0=1.998932197D-07 Lambda=-5.04980598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.658 Iteration 1 RMS(Cart)= 0.06253120 RMS(Int)= 0.00153767 Iteration 2 RMS(Cart)= 0.00192451 RMS(Int)= 0.00042614 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00042613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 0.00011 0.00000 -0.01389 -0.01393 2.64939 R2 3.69736 0.00201 0.00000 0.12327 0.12351 3.82087 R3 2.05939 -0.00015 0.00000 -0.00134 -0.00134 2.05805 R4 2.05657 0.00066 0.00000 0.00041 0.00041 2.05698 R5 6.25483 0.00312 0.00000 0.11102 0.11119 6.36603 R6 2.05717 -0.00047 0.00000 0.00057 0.00057 2.05774 R7 2.66940 -0.00260 0.00000 -0.02226 -0.02194 2.64746 R8 2.67817 0.00007 0.00000 -0.01265 -0.01244 2.66573 R9 6.39494 0.00261 0.00000 0.17373 0.17339 6.56832 R10 2.05792 0.00002 0.00000 0.00295 0.00295 2.06087 R11 2.65193 0.00027 0.00000 -0.00553 -0.00587 2.64606 R12 2.06152 -0.00005 0.00000 -0.00187 -0.00187 2.05965 R13 2.05550 0.00075 0.00000 0.00015 0.00015 2.05565 R14 2.04431 -0.00039 0.00000 -0.00136 -0.00136 2.04296 R15 2.56516 -0.01741 0.00000 -0.00678 -0.00692 2.55824 R16 2.80633 0.00155 0.00000 0.01109 0.01102 2.81735 R17 2.04492 -0.00029 0.00000 0.00016 0.00016 2.04508 R18 2.79523 0.00338 0.00000 0.01332 0.01337 2.80859 R19 2.05895 -0.00025 0.00000 -0.00178 -0.00178 2.05718 R20 2.05669 0.00009 0.00000 -0.00143 -0.00143 2.05526 R21 3.75682 0.00581 0.00000 0.10645 0.10645 3.86327 R22 2.05929 0.00003 0.00000 -0.00029 -0.00029 2.05900 R23 2.05475 0.00035 0.00000 -0.00008 -0.00008 2.05467 R24 2.63881 -0.00290 0.00000 -0.01489 -0.01488 2.62393 R25 2.26873 -0.00185 0.00000 -0.00300 -0.00300 2.26572 R26 2.64297 -0.00288 0.00000 -0.00431 -0.00423 2.63874 R27 2.27002 -0.00351 0.00000 -0.00835 -0.00835 2.26167 A1 1.88980 -0.00052 0.00000 -0.02138 -0.02226 1.86754 A2 2.08107 0.00026 0.00000 0.01200 0.01146 2.09253 A3 2.00220 -0.00007 0.00000 0.01775 0.01738 2.01958 A4 1.81280 -0.00065 0.00000 -0.01366 -0.01290 1.79990 A5 1.65651 0.00109 0.00000 -0.02201 -0.02168 1.63482 A6 1.95721 -0.00007 0.00000 0.01092 0.01019 1.96740 A7 2.04052 -0.00075 0.00000 0.03605 0.03408 2.07460 A8 2.06698 -0.00091 0.00000 -0.00200 -0.00056 2.06642 A9 2.07377 0.00092 0.00000 0.01591 0.01486 2.08863 A10 0.54922 0.00022 0.00000 -0.04758 -0.04700 0.50222 A11 1.73491 0.00028 0.00000 0.00793 0.00811 1.74302 A12 2.05782 0.00019 0.00000 -0.00818 -0.00878 2.04904 A13 1.71575 0.00059 0.00000 0.04250 0.04237 1.75812 A14 2.03902 0.00029 0.00000 0.00387 0.00475 2.04377 A15 2.10765 0.00023 0.00000 0.01091 0.01027 2.11792 A16 0.57086 0.00018 0.00000 -0.02866 -0.02814 0.54272 A17 1.96338 0.00011 0.00000 -0.00759 -0.00831 1.95507 A18 2.02578 0.00006 0.00000 -0.00278 -0.00352 2.02226 A19 1.89453 -0.00048 0.00000 -0.01483 -0.01554 1.87900 A20 1.88245 -0.00063 0.00000 -0.01647 -0.01612 1.86633 A21 1.60214 0.00135 0.00000 -0.01904 -0.01866 1.58348 A22 2.02733 0.00004 0.00000 0.00988 0.00977 2.03710 A23 2.05846 -0.00005 0.00000 0.01064 0.01009 2.06855 A24 1.94200 -0.00009 0.00000 0.01661 0.01605 1.95804 A25 1.42332 -0.00132 0.00000 -0.03484 -0.03433 1.38899 A26 1.76240 0.00169 0.00000 -0.00261 -0.00328 1.75912 A27 1.63316 -0.00091 0.00000 0.04288 0.04267 1.67583 A28 2.25588 -0.00040 0.00000 -0.00344 -0.00412 2.25177 A29 2.14374 -0.00096 0.00000 0.00481 0.00522 2.14896 A30 1.87967 0.00140 0.00000 -0.00114 -0.00087 1.87880 A31 1.80917 0.00081 0.00000 -0.02227 -0.02321 1.78596 A32 1.48395 -0.00011 0.00000 0.01586 0.01594 1.49989 A33 1.47767 -0.00134 0.00000 -0.00792 -0.00725 1.47043 A34 2.24396 0.00027 0.00000 0.00409 0.00413 2.24809 A35 1.88841 0.00064 0.00000 -0.00434 -0.00453 1.88388 A36 2.14928 -0.00089 0.00000 0.00093 0.00101 2.15029 A37 2.05485 0.00082 0.00000 0.00951 0.00939 2.06424 A38 2.04170 -0.00021 0.00000 0.01327 0.01294 2.05465 A39 1.88334 -0.00156 0.00000 -0.01819 -0.01931 1.86403 A40 1.96217 -0.00014 0.00000 0.00871 0.00819 1.97035 A41 1.81017 -0.00023 0.00000 -0.01049 -0.01005 1.80013 A42 1.64316 0.00118 0.00000 -0.01693 -0.01623 1.62693 A43 1.88931 -0.00072 0.00000 -0.01438 -0.01452 1.87479 A44 2.04811 0.00042 0.00000 0.01498 0.01453 2.06264 A45 2.04321 -0.00022 0.00000 0.00672 0.00644 2.04965 A46 1.87744 -0.00053 0.00000 -0.02328 -0.02316 1.85428 A47 1.58684 0.00098 0.00000 -0.00959 -0.00937 1.57747 A48 1.95220 0.00004 0.00000 0.01187 0.01143 1.96363 A49 1.87730 0.00109 0.00000 0.00394 0.00379 1.88109 A50 2.26838 -0.00065 0.00000 -0.01600 -0.01596 2.25242 A51 2.13636 -0.00040 0.00000 0.01263 0.01267 2.14903 A52 1.87620 0.00075 0.00000 0.00201 0.00204 1.87825 A53 2.27104 -0.00029 0.00000 -0.00658 -0.00660 2.26444 A54 2.13585 -0.00044 0.00000 0.00462 0.00460 2.14045 A55 1.89988 -0.00380 0.00000 0.00034 0.00034 1.90022 D1 -0.98105 0.00080 0.00000 -0.04541 -0.04634 -1.02739 D2 -1.60274 0.00081 0.00000 0.00125 0.00138 -1.60136 D3 1.09999 0.00133 0.00000 0.01319 0.01296 1.11295 D4 1.08368 -0.00031 0.00000 -0.07287 -0.07383 1.00984 D5 0.46199 -0.00029 0.00000 -0.02621 -0.02612 0.43587 D6 -3.11847 0.00023 0.00000 -0.01426 -0.01453 -3.13300 D7 -2.80585 -0.00018 0.00000 -0.01532 -0.01570 -2.82155 D8 2.85564 -0.00017 0.00000 0.03133 0.03202 2.88766 D9 -0.72481 0.00035 0.00000 0.04328 0.04361 -0.68121 D10 -0.33040 0.00076 0.00000 0.07224 0.07193 -0.25846 D11 1.87969 0.00009 0.00000 0.06400 0.06386 1.94355 D12 -2.43057 0.00038 0.00000 0.07195 0.07177 -2.35880 D13 -2.55894 0.00113 0.00000 0.07831 0.07809 -2.48085 D14 -0.34886 0.00046 0.00000 0.07007 0.07001 -0.27884 D15 1.62407 0.00075 0.00000 0.07802 0.07793 1.70200 D16 1.73010 0.00100 0.00000 0.07646 0.07633 1.80643 D17 -2.34300 0.00033 0.00000 0.06823 0.06826 -2.27474 D18 -0.37007 0.00062 0.00000 0.07617 0.07617 -0.29390 D19 -1.44120 0.00049 0.00000 -0.03721 -0.03742 -1.47863 D20 0.80190 -0.00015 0.00000 -0.04515 -0.04533 0.75657 D21 2.70093 0.00131 0.00000 -0.03696 -0.03682 2.66411 D22 0.32417 -0.00004 0.00000 -0.10679 -0.10730 0.21687 D23 2.56727 -0.00068 0.00000 -0.11472 -0.11521 2.45206 D24 -1.81689 0.00077 0.00000 -0.10654 -0.10670 -1.92359 D25 2.58705 -0.00043 0.00000 -0.08655 -0.08696 2.50009 D26 -1.45303 -0.00108 0.00000 -0.09448 -0.09487 -1.54790 D27 0.44599 0.00038 0.00000 -0.08630 -0.08635 0.35964 D28 -0.80915 -0.00131 0.00000 -0.08296 -0.08279 -0.89194 D29 -2.93665 -0.00032 0.00000 -0.05090 -0.05042 -2.98707 D30 0.95023 -0.00065 0.00000 -0.09998 -0.09978 0.85045 D31 1.42373 -0.00148 0.00000 -0.01909 -0.02000 1.40373 D32 -0.70377 -0.00049 0.00000 0.01297 0.01236 -0.69140 D33 -3.10007 -0.00082 0.00000 -0.03611 -0.03699 -3.13707 D34 1.89588 -0.00108 0.00000 -0.06957 -0.06933 1.82655 D35 -0.23162 -0.00008 0.00000 -0.03751 -0.03696 -0.26859 D36 -2.62793 -0.00042 0.00000 -0.08659 -0.08632 -2.71425 D37 1.38235 -0.00135 0.00000 -0.05188 -0.05149 1.33086 D38 -0.74132 -0.00018 0.00000 -0.02549 -0.02501 -0.76633 D39 -3.11295 -0.00002 0.00000 -0.07940 -0.07932 3.09092 D40 1.87920 -0.00083 0.00000 -0.05746 -0.05773 1.82148 D41 -0.24447 0.00034 0.00000 -0.03107 -0.03125 -0.27571 D42 -2.61610 0.00050 0.00000 -0.08497 -0.08555 -2.70165 D43 -0.75510 -0.00210 0.00000 -0.08205 -0.08194 -0.83704 D44 -2.87877 -0.00093 0.00000 -0.05566 -0.05546 -2.93423 D45 1.03279 -0.00077 0.00000 -0.10957 -0.10977 0.92302 D46 -1.42787 -0.00030 0.00000 -0.07578 -0.07551 -1.50338 D47 0.81534 0.00002 0.00000 -0.06956 -0.06949 0.74585 D48 2.97973 -0.00064 0.00000 -0.07000 -0.07001 2.90971 D49 2.61995 0.00037 0.00000 -0.03443 -0.03392 2.58603 D50 -1.42002 0.00069 0.00000 -0.02821 -0.02790 -1.44792 D51 0.74436 0.00003 0.00000 -0.02865 -0.02842 0.71594 D52 0.81149 0.00042 0.00000 -0.03928 -0.03938 0.77211 D53 3.05471 0.00074 0.00000 -0.03306 -0.03337 3.02134 D54 -1.06409 0.00008 0.00000 -0.03350 -0.03389 -1.09798 D55 3.07273 0.00048 0.00000 -0.00558 -0.00595 3.06678 D56 -0.78965 0.00105 0.00000 0.04117 0.04129 -0.74836 D57 1.03359 0.00144 0.00000 0.01570 0.01566 1.04926 D58 1.05923 -0.00061 0.00000 -0.06578 -0.06567 0.99356 D59 -2.80315 -0.00004 0.00000 -0.01903 -0.01843 -2.82158 D60 -0.97990 0.00035 0.00000 -0.04450 -0.04406 -1.02396 D61 0.43479 -0.00084 0.00000 -0.03179 -0.03211 0.40268 D62 2.85559 -0.00027 0.00000 0.01496 0.01514 2.87073 D63 -1.60435 0.00012 0.00000 -0.01051 -0.01049 -1.61484 D64 0.22650 -0.00001 0.00000 0.05141 0.05047 0.27697 D65 -1.42398 -0.00062 0.00000 0.04753 0.04736 -1.37662 D66 1.77644 -0.00104 0.00000 0.03463 0.03426 1.81070 D67 1.76249 -0.00043 0.00000 0.00335 0.00270 1.76520 D68 0.11201 -0.00104 0.00000 -0.00052 -0.00041 0.11161 D69 -2.97075 -0.00146 0.00000 -0.01343 -0.01351 -2.98426 D70 -1.47319 0.00005 0.00000 0.00644 0.00587 -1.46732 D71 -3.12367 -0.00055 0.00000 0.00256 0.00276 -3.12091 D72 0.07675 -0.00098 0.00000 -0.01034 -0.01035 0.06641 D73 -1.86432 -0.00111 0.00000 -0.00441 -0.00391 -1.86823 D74 1.22596 -0.00039 0.00000 0.00882 0.00918 1.23515 D75 2.98341 0.00103 0.00000 0.00963 0.00960 2.99301 D76 -0.20949 0.00174 0.00000 0.02286 0.02270 -0.18679 D77 -0.07149 0.00056 0.00000 0.00730 0.00726 -0.06424 D78 3.01879 0.00128 0.00000 0.02053 0.02035 3.03914 D79 1.73497 0.00120 0.00000 -0.01678 -0.01731 1.71766 D80 -1.39172 -0.00010 0.00000 -0.02091 -0.02139 -1.41310 D81 -0.05655 0.00078 0.00000 0.00908 0.00924 -0.04731 D82 3.09995 -0.00052 0.00000 0.00495 0.00517 3.10512 D83 3.13998 0.00034 0.00000 -0.00312 -0.00311 3.13687 D84 0.01329 -0.00096 0.00000 -0.00725 -0.00718 0.00611 D85 -0.26299 0.00006 0.00000 0.06507 0.06499 -0.19801 D86 1.96614 -0.00025 0.00000 0.05882 0.05882 2.02496 D87 -2.33957 0.00006 0.00000 0.06445 0.06439 -2.27518 D88 -2.45532 0.00006 0.00000 0.06955 0.06955 -2.38578 D89 -0.22619 -0.00025 0.00000 0.06330 0.06338 -0.16281 D90 1.75129 0.00006 0.00000 0.06893 0.06895 1.82024 D91 1.83310 -0.00010 0.00000 0.06751 0.06753 1.90063 D92 -2.22095 -0.00041 0.00000 0.06126 0.06136 -2.15959 D93 -0.24347 -0.00010 0.00000 0.06689 0.06693 -0.17654 D94 0.03534 -0.00028 0.00000 -0.00172 -0.00155 0.03379 D95 -3.05968 -0.00092 0.00000 -0.01272 -0.01269 -3.07237 D96 0.01038 -0.00050 0.00000 -0.00431 -0.00450 0.00587 D97 3.13847 0.00068 0.00000 -0.00068 -0.00090 3.13758 Item Value Threshold Converged? Maximum Force 0.017410 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.234611 0.001800 NO RMS Displacement 0.063002 0.001200 NO Predicted change in Energy=-3.158242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531153 -1.378230 0.380687 2 6 0 -0.133443 -1.487490 0.372605 3 6 0 -0.791920 1.310311 0.564442 4 6 0 -1.970762 0.592389 0.273167 5 1 0 -2.113778 -1.806416 -0.433739 6 1 0 -2.009052 -1.503380 1.350636 7 1 0 -2.420307 0.764455 -0.704704 8 1 0 -2.718577 0.482405 1.055470 9 6 0 1.580283 -0.239234 -2.245317 10 1 0 1.321082 -1.216056 -2.629221 11 6 0 0.944883 0.942748 -2.423810 12 1 0 -0.002673 1.136837 -2.909238 13 1 0 -0.270443 1.770903 -0.275352 14 1 0 0.370792 -1.611320 -0.584546 15 6 0 -0.000191 0.991277 1.674416 16 1 0 0.935385 1.530441 1.812524 17 1 0 -0.507016 0.776235 2.612365 18 6 0 0.610749 -0.944012 1.427848 19 1 0 1.695336 -0.910971 1.329082 20 1 0 0.292008 -1.181245 2.439929 21 6 0 2.838359 0.033009 -1.493091 22 6 0 1.814476 2.017021 -1.877309 23 8 0 2.941828 1.407212 -1.323206 24 8 0 3.636936 -0.743981 -1.050272 25 8 0 1.648970 3.202260 -1.862857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401998 0.000000 3 C 2.794367 2.880640 0.000000 4 C 2.021919 2.776964 1.410646 0.000000 5 H 1.089075 2.161858 3.529541 2.504882 0.000000 6 H 1.088509 2.115351 3.164865 2.356831 1.812952 7 H 2.561203 3.385498 2.135493 1.089921 2.603220 8 H 2.308088 3.321101 2.153728 1.087806 2.796825 9 C 4.227794 3.368755 3.990387 4.432187 4.402722 10 H 4.149830 3.346681 4.587679 4.746638 4.119093 11 C 4.402601 3.858598 3.475808 3.987158 4.568773 12 H 4.414229 4.204127 3.566435 3.781204 4.387208 13 H 3.454970 3.325018 1.090568 2.140294 4.027429 14 H 2.145554 1.088909 3.347836 3.327895 2.496776 15 C 3.103569 2.802990 1.400236 2.450665 4.091289 16 H 4.073615 3.510508 2.142370 3.419833 5.047545 17 H 3.266644 3.206327 2.135508 2.765538 4.304709 18 C 2.423394 1.400974 2.791939 3.218387 3.410615 19 H 3.395293 2.142814 3.421288 4.100649 4.291702 20 H 2.757390 2.132751 3.301546 3.600106 3.799555 21 C 4.959363 3.824179 4.363929 5.153661 5.387891 22 C 5.274421 4.597619 3.640726 4.580628 5.668663 23 O 5.538005 4.551083 4.184911 5.229330 6.056212 24 O 5.399914 4.097943 5.142197 5.914699 5.880441 25 O 6.010620 5.492543 3.928001 4.947371 6.425533 6 7 8 9 10 6 H 0.000000 7 H 3.088143 0.000000 8 H 2.129294 1.807409 0.000000 9 C 5.235673 4.402908 5.467738 0.000000 10 H 5.197270 4.650181 5.725432 1.081087 0.000000 11 C 5.381052 3.783070 5.073288 1.353763 2.200944 12 H 5.398410 3.292961 4.850085 2.200025 2.714193 13 H 4.048152 2.412301 3.069964 3.368472 4.122569 14 H 3.069241 3.667285 4.076462 2.470557 2.289100 15 C 3.219265 3.401267 2.834020 4.401859 5.013917 16 H 4.252896 4.264251 3.875945 4.473669 5.236516 17 H 3.007444 3.829329 2.720526 5.383778 5.897913 18 C 2.679965 4.080923 3.641118 3.863788 4.127759 19 H 3.751520 4.886906 4.636700 3.638791 3.987644 20 H 2.566166 4.585969 3.707841 4.949603 5.172667 21 C 5.826206 5.367507 6.129981 1.490878 2.270040 22 C 6.118188 4.569170 5.612915 2.298035 3.355831 23 O 6.334997 5.435823 6.209151 2.326989 3.348735 24 O 6.182090 6.251799 6.806668 2.431610 2.842378 25 O 6.771315 4.882952 5.915210 3.463362 4.496259 11 12 13 14 15 11 C 0.000000 12 H 1.082208 0.000000 13 H 2.603599 2.722333 0.000000 14 H 3.199334 3.618845 3.456330 0.000000 15 C 4.206064 4.585965 2.117179 3.466128 0.000000 16 H 4.276914 4.830105 2.423029 3.991913 1.088612 17 H 5.243929 5.556302 3.063370 4.085487 1.087595 18 C 4.301951 4.849385 3.323876 2.133685 2.044354 19 H 4.252487 5.004009 3.692010 2.430407 2.571500 20 H 5.347294 5.837288 4.050220 3.055916 2.321905 21 C 2.297632 3.360859 3.764016 3.101316 4.359902 22 C 1.486243 2.267517 2.640781 4.113432 4.118242 23 O 2.326982 3.355397 3.398375 4.033284 4.220688 24 O 3.461042 4.498887 4.710919 3.411286 4.864539 25 O 2.432242 2.844083 2.872820 5.141825 4.485585 16 17 18 19 20 16 H 0.000000 17 H 1.813586 0.000000 18 C 2.525130 2.368908 0.000000 19 H 2.602255 3.056768 1.089576 0.000000 20 H 2.856714 2.121297 1.087282 1.810071 0.000000 21 C 4.097646 5.347774 3.801145 3.187830 4.840141 22 C 3.824189 5.204425 4.597906 4.343763 5.584386 23 O 3.724755 5.270803 4.304705 3.736622 5.280420 24 O 4.546095 5.735704 3.916492 3.075553 4.853993 25 O 4.100317 5.528243 5.394276 5.206658 6.290503 21 22 23 24 25 21 C 0.000000 22 C 2.265450 0.000000 23 O 1.388524 1.396360 0.000000 24 O 1.198970 3.410057 2.277125 0.000000 25 O 3.405220 1.196826 2.277039 4.492786 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.886573 -0.572192 -1.008535 2 6 0 -1.860210 -1.325319 -0.421188 3 6 0 -1.573506 1.396425 0.477696 4 6 0 -2.527738 1.366602 -0.560799 5 1 0 -2.998617 -0.559245 -2.091753 6 1 0 -3.841956 -0.588407 -0.487159 7 1 0 -2.253980 1.862077 -1.492191 8 1 0 -3.575133 1.516508 -0.308187 9 6 0 1.329796 -0.688201 -1.296665 10 1 0 1.040987 -1.364551 -2.089060 11 6 0 1.329132 0.665540 -1.289148 12 1 0 0.952118 1.347742 -2.039904 13 1 0 -0.552333 1.666549 0.206445 14 1 0 -0.971796 -1.540185 -1.013031 15 6 0 -1.711006 0.593516 1.616595 16 1 0 -0.910309 0.603233 2.354067 17 1 0 -2.698702 0.516998 2.065442 18 6 0 -1.726748 -1.346907 0.973247 19 1 0 -0.839824 -1.816027 1.398062 20 1 0 -2.621694 -1.541571 1.559216 21 6 0 1.938176 -1.146996 -0.015222 22 6 0 2.017651 1.116765 -0.051709 23 8 0 2.358506 -0.021776 0.681342 24 8 0 2.040625 -2.260960 0.416191 25 8 0 2.263043 2.225421 0.326520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0802658 0.5626617 0.4710078 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 774.4117417257 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.20D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008892 0.001020 0.002516 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.825750279 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.001127994 -0.002753186 -0.000385005 2 6 0.000535033 0.000049140 0.000625680 3 6 0.002533701 -0.004879772 -0.001566097 4 6 -0.001638621 0.003607703 0.001486063 5 1 0.000901728 0.000534159 -0.000677482 6 1 -0.000510177 -0.000666016 -0.000408929 7 1 -0.000932827 -0.000537393 0.000323667 8 1 0.000493654 0.000916223 0.000553888 9 6 -0.004813997 0.019543010 -0.008226797 10 1 -0.001071002 -0.001325506 0.003728886 11 6 0.009573515 -0.017004748 -0.001288880 12 1 0.001011055 0.001539930 -0.000543172 13 1 -0.001795227 0.000294527 -0.000032958 14 1 -0.001526670 0.000296423 -0.000107191 15 6 -0.001858043 0.007928743 0.001662892 16 1 0.000221752 -0.000369948 0.000088634 17 1 -0.000508908 -0.000260107 -0.000138088 18 6 0.003398053 -0.006019081 0.002890714 19 1 -0.000348502 0.000151407 -0.000203100 20 1 -0.000341676 0.000422811 0.000126592 21 6 -0.003905129 -0.004143175 -0.001085259 22 6 -0.003184155 -0.003072697 0.002822079 23 8 0.001539547 0.001791766 0.000965439 24 8 0.002373942 0.001009152 -0.000181103 25 8 0.000980949 0.002946636 -0.000430473 ------------------------------------------------------------------- Cartesian Forces: Max 0.019543010 RMS 0.003928142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014720714 RMS 0.001450283 Search for a saddle point. Step number 66 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01726 0.00052 0.00296 0.00627 0.00866 Eigenvalues --- 0.01058 0.01226 0.01459 0.01839 0.02043 Eigenvalues --- 0.02374 0.02801 0.02966 0.03252 0.03341 Eigenvalues --- 0.03589 0.03981 0.04099 0.04370 0.04490 Eigenvalues --- 0.04654 0.05076 0.05346 0.05425 0.05609 Eigenvalues --- 0.05751 0.06007 0.06344 0.06583 0.06678 Eigenvalues --- 0.07203 0.07384 0.08025 0.09404 0.09785 Eigenvalues --- 0.10285 0.10673 0.11010 0.13263 0.14667 Eigenvalues --- 0.15228 0.17568 0.18040 0.21084 0.21432 Eigenvalues --- 0.23761 0.25349 0.25816 0.26797 0.28035 Eigenvalues --- 0.28158 0.28342 0.28723 0.28943 0.29011 Eigenvalues --- 0.29184 0.29342 0.29380 0.29477 0.29587 Eigenvalues --- 0.30995 0.32138 0.34281 0.39309 0.42603 Eigenvalues --- 0.44086 0.64092 0.80209 4.60213 Eigenvectors required to have negative eigenvalues: R2 R21 D45 D39 D21 1 -0.48955 0.23982 0.23527 0.19978 -0.17895 D19 D42 D20 D9 D24 1 -0.17407 0.16930 -0.16124 -0.15584 -0.14330 RFO step: Lambda0=1.763757676D-07 Lambda=-4.61025942D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.06164337 RMS(Int)= 0.00150320 Iteration 2 RMS(Cart)= 0.00193160 RMS(Int)= 0.00040560 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00040560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64939 0.00104 0.00000 -0.00996 -0.01005 2.63935 R2 3.82087 0.00155 0.00000 0.12337 0.12351 3.94438 R3 2.05805 -0.00019 0.00000 -0.00158 -0.00158 2.05647 R4 2.05698 -0.00006 0.00000 -0.00270 -0.00270 2.05428 R5 6.36603 0.00298 0.00000 0.13606 0.13608 6.50211 R6 2.05774 -0.00065 0.00000 -0.00100 -0.00100 2.05675 R7 2.64746 0.00246 0.00000 0.00435 0.00474 2.65219 R8 2.66573 -0.00023 0.00000 -0.01683 -0.01665 2.64909 R9 6.56832 0.00246 0.00000 0.16368 0.16346 6.73178 R10 2.06087 -0.00071 0.00000 -0.00075 -0.00075 2.06012 R11 2.64606 0.00029 0.00000 -0.00751 -0.00782 2.63824 R12 2.05965 0.00001 0.00000 -0.00170 -0.00170 2.05795 R13 2.05565 -0.00003 0.00000 -0.00277 -0.00277 2.05289 R14 2.04296 0.00013 0.00000 0.00239 0.00239 2.04535 R15 2.55824 -0.01472 0.00000 -0.00884 -0.00895 2.54929 R16 2.81735 -0.00043 0.00000 -0.01044 -0.01055 2.80680 R17 2.04508 -0.00037 0.00000 0.00013 0.00013 2.04521 R18 2.80859 0.00074 0.00000 -0.00465 -0.00459 2.80401 R19 2.05718 0.00002 0.00000 -0.00106 -0.00106 2.05612 R20 2.05526 0.00017 0.00000 -0.00078 -0.00078 2.05448 R21 3.86327 0.00478 0.00000 0.10521 0.10533 3.96860 R22 2.05900 -0.00032 0.00000 -0.00227 -0.00227 2.05673 R23 2.05467 0.00013 0.00000 -0.00146 -0.00146 2.05321 R24 2.62393 0.00006 0.00000 0.02092 0.02091 2.64485 R25 2.26572 0.00086 0.00000 0.00224 0.00224 2.26797 R26 2.63874 -0.00115 0.00000 0.00026 0.00036 2.63909 R27 2.26167 0.00278 0.00000 0.00584 0.00584 2.26752 A1 1.86754 -0.00049 0.00000 -0.02261 -0.02359 1.84394 A2 2.09253 0.00008 0.00000 0.00514 0.00460 2.09713 A3 2.01958 -0.00009 0.00000 0.01927 0.01891 2.03850 A4 1.79990 -0.00032 0.00000 -0.00952 -0.00891 1.79099 A5 1.63482 0.00088 0.00000 -0.02254 -0.02203 1.61280 A6 1.96740 0.00003 0.00000 0.01214 0.01151 1.97891 A7 2.07460 -0.00082 0.00000 0.02675 0.02486 2.09946 A8 2.06642 -0.00101 0.00000 -0.00813 -0.00710 2.05931 A9 2.08863 0.00060 0.00000 0.01702 0.01634 2.10496 A10 0.50222 0.00042 0.00000 -0.03774 -0.03715 0.46507 A11 1.74302 0.00036 0.00000 0.00722 0.00743 1.75045 A12 2.04904 0.00056 0.00000 -0.00276 -0.00331 2.04573 A13 1.75812 0.00039 0.00000 0.04115 0.04110 1.79922 A14 2.04377 -0.00017 0.00000 0.00190 0.00262 2.04639 A15 2.11792 0.00068 0.00000 0.01435 0.01344 2.13136 A16 0.54272 0.00008 0.00000 -0.02128 -0.02069 0.52203 A17 1.95507 0.00004 0.00000 -0.00566 -0.00653 1.94854 A18 2.02226 0.00007 0.00000 0.00111 0.00036 2.02261 A19 1.87900 -0.00020 0.00000 -0.01715 -0.01776 1.86124 A20 1.86633 -0.00091 0.00000 -0.02127 -0.02085 1.84548 A21 1.58348 0.00123 0.00000 -0.01702 -0.01672 1.56677 A22 2.03710 0.00041 0.00000 0.02020 0.02003 2.05713 A23 2.06855 -0.00033 0.00000 0.00358 0.00291 2.07145 A24 1.95804 -0.00016 0.00000 0.01321 0.01257 1.97061 A25 1.38899 -0.00107 0.00000 -0.03370 -0.03300 1.35599 A26 1.75912 0.00122 0.00000 -0.01440 -0.01506 1.74407 A27 1.67583 -0.00105 0.00000 0.03562 0.03541 1.71124 A28 2.25177 -0.00015 0.00000 0.00146 0.00056 2.25233 A29 2.14896 -0.00157 0.00000 -0.00688 -0.00653 2.14243 A30 1.87880 0.00178 0.00000 0.00705 0.00741 1.88622 A31 1.78596 0.00089 0.00000 -0.01333 -0.01412 1.77183 A32 1.49989 -0.00006 0.00000 0.01069 0.01062 1.51052 A33 1.47043 -0.00154 0.00000 -0.01003 -0.00923 1.46119 A34 2.24809 0.00002 0.00000 0.00150 0.00161 2.24970 A35 1.88388 0.00150 0.00000 0.00383 0.00359 1.88746 A36 2.15029 -0.00150 0.00000 -0.00489 -0.00481 2.14548 A37 2.06424 0.00048 0.00000 0.00698 0.00683 2.07107 A38 2.05465 -0.00024 0.00000 0.01075 0.01040 2.06504 A39 1.86403 -0.00074 0.00000 -0.01887 -0.01983 1.84420 A40 1.97035 0.00003 0.00000 0.01107 0.01063 1.98099 A41 1.80013 -0.00031 0.00000 -0.00798 -0.00753 1.79259 A42 1.62693 0.00067 0.00000 -0.01736 -0.01686 1.61007 A43 1.87479 -0.00151 0.00000 -0.01995 -0.01996 1.85483 A44 2.06264 0.00040 0.00000 0.00816 0.00755 2.07019 A45 2.04965 0.00015 0.00000 0.00773 0.00740 2.05705 A46 1.85428 -0.00008 0.00000 -0.01985 -0.01989 1.83439 A47 1.57747 0.00100 0.00000 -0.00718 -0.00703 1.57044 A48 1.96363 -0.00008 0.00000 0.01660 0.01627 1.97989 A49 1.88109 0.00004 0.00000 -0.00725 -0.00743 1.87366 A50 2.25242 0.00225 0.00000 0.02273 0.02282 2.27524 A51 2.14903 -0.00228 0.00000 -0.01563 -0.01555 2.13348 A52 1.87825 0.00001 0.00000 -0.00226 -0.00220 1.87604 A53 2.26444 0.00112 0.00000 0.00304 0.00299 2.26743 A54 2.14045 -0.00112 0.00000 -0.00069 -0.00074 2.13971 A55 1.90022 -0.00328 0.00000 -0.00118 -0.00118 1.89904 D1 -1.02739 0.00063 0.00000 -0.04911 -0.04981 -1.07720 D2 -1.60136 0.00044 0.00000 -0.00806 -0.00790 -1.60927 D3 1.11295 0.00095 0.00000 0.00689 0.00670 1.11965 D4 1.00984 -0.00014 0.00000 -0.07641 -0.07717 0.93267 D5 0.43587 -0.00033 0.00000 -0.03536 -0.03527 0.40061 D6 -3.13300 0.00018 0.00000 -0.02042 -0.02066 3.12953 D7 -2.82155 -0.00010 0.00000 -0.01776 -0.01796 -2.83952 D8 2.88766 -0.00029 0.00000 0.02330 0.02394 2.91161 D9 -0.68121 0.00022 0.00000 0.03824 0.03855 -0.64266 D10 -0.25846 0.00050 0.00000 0.07288 0.07246 -0.18600 D11 1.94355 0.00032 0.00000 0.07382 0.07360 2.01715 D12 -2.35880 0.00043 0.00000 0.07891 0.07865 -2.28015 D13 -2.48085 0.00085 0.00000 0.08413 0.08389 -2.39696 D14 -0.27884 0.00066 0.00000 0.08506 0.08504 -0.19381 D15 1.70200 0.00077 0.00000 0.09015 0.09009 1.79208 D16 1.80643 0.00063 0.00000 0.07957 0.07945 1.88588 D17 -2.27474 0.00044 0.00000 0.08051 0.08059 -2.19415 D18 -0.29390 0.00055 0.00000 0.08559 0.08564 -0.20827 D19 -1.47863 0.00004 0.00000 -0.04028 -0.04061 -1.51923 D20 0.75657 -0.00032 0.00000 -0.04088 -0.04082 0.71575 D21 2.66411 0.00149 0.00000 -0.02766 -0.02766 2.63645 D22 0.21687 -0.00049 0.00000 -0.11697 -0.11749 0.09937 D23 2.45206 -0.00085 0.00000 -0.11757 -0.11770 2.33436 D24 -1.92359 0.00095 0.00000 -0.10435 -0.10455 -2.02813 D25 2.50009 -0.00049 0.00000 -0.08942 -0.08985 2.41025 D26 -1.54790 -0.00086 0.00000 -0.09002 -0.09005 -1.63796 D27 0.35964 0.00095 0.00000 -0.07680 -0.07690 0.28274 D28 -0.89194 -0.00095 0.00000 -0.07482 -0.07461 -0.96654 D29 -2.98707 0.00008 0.00000 -0.03817 -0.03779 -3.02486 D30 0.85045 -0.00057 0.00000 -0.09186 -0.09169 0.75876 D31 1.40373 -0.00131 0.00000 -0.01911 -0.01983 1.38390 D32 -0.69140 -0.00027 0.00000 0.01754 0.01698 -0.67442 D33 -3.13707 -0.00092 0.00000 -0.03615 -0.03691 3.10921 D34 1.82655 -0.00083 0.00000 -0.06137 -0.06107 1.76547 D35 -0.26859 0.00021 0.00000 -0.02473 -0.02426 -0.29284 D36 -2.71425 -0.00044 0.00000 -0.07842 -0.07815 -2.79240 D37 1.33086 -0.00107 0.00000 -0.04877 -0.04845 1.28241 D38 -0.76633 -0.00001 0.00000 -0.02130 -0.02071 -0.78705 D39 3.09092 0.00016 0.00000 -0.07847 -0.07829 3.01262 D40 1.82148 -0.00059 0.00000 -0.04641 -0.04684 1.77464 D41 -0.27571 0.00048 0.00000 -0.01894 -0.01911 -0.29482 D42 -2.70165 0.00065 0.00000 -0.07610 -0.07668 -2.77833 D43 -0.83704 -0.00190 0.00000 -0.08606 -0.08616 -0.92319 D44 -2.93423 -0.00083 0.00000 -0.05859 -0.05843 -2.99265 D45 0.92302 -0.00067 0.00000 -0.11575 -0.11600 0.80702 D46 -1.50338 -0.00035 0.00000 -0.07739 -0.07733 -1.58072 D47 0.74585 -0.00027 0.00000 -0.07460 -0.07458 0.67127 D48 2.90971 -0.00155 0.00000 -0.07984 -0.07990 2.82981 D49 2.58603 0.00085 0.00000 -0.02348 -0.02311 2.56293 D50 -1.44792 0.00093 0.00000 -0.02068 -0.02035 -1.46827 D51 0.71594 -0.00035 0.00000 -0.02593 -0.02567 0.69027 D52 0.77211 0.00078 0.00000 -0.03461 -0.03496 0.73715 D53 3.02134 0.00086 0.00000 -0.03181 -0.03220 2.98914 D54 -1.09798 -0.00042 0.00000 -0.03706 -0.03752 -1.13550 D55 3.06678 0.00068 0.00000 0.00195 0.00164 3.06842 D56 -0.74836 0.00110 0.00000 0.04986 0.04997 -0.69839 D57 1.04926 0.00135 0.00000 0.02201 0.02188 1.07114 D58 0.99356 -0.00045 0.00000 -0.06255 -0.06249 0.93107 D59 -2.82158 -0.00003 0.00000 -0.01464 -0.01417 -2.83575 D60 -1.02396 0.00022 0.00000 -0.04249 -0.04225 -1.06621 D61 0.40268 -0.00055 0.00000 -0.03739 -0.03770 0.36498 D62 2.87073 -0.00013 0.00000 0.01052 0.01062 2.88135 D63 -1.61484 0.00012 0.00000 -0.01733 -0.01746 -1.63231 D64 0.27697 0.00004 0.00000 0.04682 0.04578 0.32275 D65 -1.37662 -0.00063 0.00000 0.04333 0.04304 -1.33358 D66 1.81070 -0.00102 0.00000 0.03266 0.03213 1.84283 D67 1.76520 -0.00040 0.00000 -0.00806 -0.00875 1.75645 D68 0.11161 -0.00107 0.00000 -0.01155 -0.01149 0.10012 D69 -2.98426 -0.00145 0.00000 -0.02222 -0.02240 -3.00666 D70 -1.46732 0.00029 0.00000 0.01177 0.01118 -1.45614 D71 -3.12091 -0.00037 0.00000 0.00828 0.00844 -3.11247 D72 0.06641 -0.00076 0.00000 -0.00239 -0.00246 0.06394 D73 -1.86823 -0.00072 0.00000 0.00337 0.00369 -1.86454 D74 1.23515 -0.00044 0.00000 -0.00159 -0.00133 1.23382 D75 2.99301 0.00126 0.00000 0.02074 0.02063 3.01365 D76 -0.18679 0.00154 0.00000 0.01577 0.01561 -0.17118 D77 -0.06424 0.00054 0.00000 0.00187 0.00184 -0.06240 D78 3.03914 0.00082 0.00000 -0.00309 -0.00318 3.03596 D79 1.71766 0.00107 0.00000 -0.01433 -0.01483 1.70283 D80 -1.41310 -0.00002 0.00000 -0.02319 -0.02362 -1.43673 D81 -0.04731 0.00066 0.00000 0.00295 0.00309 -0.04422 D82 3.10512 -0.00042 0.00000 -0.00591 -0.00571 3.09941 D83 3.13687 0.00026 0.00000 -0.00718 -0.00721 3.12966 D84 0.00611 -0.00083 0.00000 -0.01604 -0.01601 -0.00990 D85 -0.19801 0.00025 0.00000 0.06018 0.06004 -0.13797 D86 2.02496 -0.00023 0.00000 0.04572 0.04577 2.07074 D87 -2.27518 0.00000 0.00000 0.05818 0.05808 -2.21710 D88 -2.38578 0.00023 0.00000 0.06581 0.06573 -2.32004 D89 -0.16281 -0.00024 0.00000 0.05135 0.05147 -0.11134 D90 1.82024 -0.00002 0.00000 0.06381 0.06377 1.88401 D91 1.90063 0.00007 0.00000 0.06052 0.06050 1.96113 D92 -2.15959 -0.00041 0.00000 0.04606 0.04624 -2.11335 D93 -0.17654 -0.00018 0.00000 0.05852 0.05854 -0.11800 D94 0.03379 -0.00027 0.00000 -0.00011 0.00000 0.03379 D95 -3.07237 -0.00065 0.00000 0.00348 0.00351 -3.06886 D96 0.00587 -0.00038 0.00000 -0.00175 -0.00188 0.00399 D97 3.13758 0.00063 0.00000 0.00638 0.00616 -3.13945 Item Value Threshold Converged? Maximum Force 0.014721 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.228408 0.001800 NO RMS Displacement 0.062172 0.001200 NO Predicted change in Energy=-2.899035D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572073 -1.403927 0.363061 2 6 0 -0.178701 -1.499924 0.367742 3 6 0 -0.785267 1.302910 0.590440 4 6 0 -1.995612 0.639841 0.344374 5 1 0 -2.142619 -1.772690 -0.487089 6 1 0 -2.076341 -1.546337 1.315518 7 1 0 -2.496000 0.829149 -0.604173 8 1 0 -2.689857 0.499028 1.167983 9 6 0 1.656665 -0.237345 -2.254510 10 1 0 1.425049 -1.238053 -2.595718 11 6 0 0.986295 0.912312 -2.475344 12 1 0 0.034286 1.059925 -2.968508 13 1 0 -0.272028 1.739398 -0.266608 14 1 0 0.331002 -1.580136 -0.590561 15 6 0 0.017416 0.998400 1.691374 16 1 0 0.978371 1.498896 1.791000 17 1 0 -0.467583 0.797568 2.643428 18 6 0 0.567353 -1.014320 1.452800 19 1 0 1.652980 -1.004490 1.376131 20 1 0 0.206773 -1.231181 2.454527 21 6 0 2.895663 0.088792 -1.503094 22 6 0 1.807503 2.033298 -1.955038 23 8 0 2.950794 1.481257 -1.373246 24 8 0 3.724455 -0.632559 -1.020255 25 8 0 1.603251 3.215357 -1.983725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396682 0.000000 3 C 2.828026 2.876351 0.000000 4 C 2.087277 2.807188 1.401836 0.000000 5 H 1.088239 2.159192 3.530267 2.556022 0.000000 6 H 1.087079 2.121667 3.211046 2.393535 1.817972 7 H 2.603039 3.426234 2.139663 1.089021 2.628336 8 H 2.349166 3.307885 2.146449 1.086341 2.863466 9 C 4.317098 3.440768 4.053290 4.567579 4.462692 10 H 4.214810 3.379747 4.636118 4.885852 4.178565 11 C 4.468417 3.906308 3.562307 4.113006 4.577390 12 H 4.444133 4.210554 3.660167 3.907959 4.349720 13 H 3.459349 3.302169 1.090169 2.133791 3.985283 14 H 2.135916 1.088383 3.309498 3.348960 2.483260 15 C 3.172076 2.834094 1.396095 2.448521 4.134053 16 H 4.119485 3.515310 2.142469 3.416911 5.062958 17 H 3.356569 3.246640 2.138002 2.765032 4.383162 18 C 2.432378 1.403480 2.818297 3.245558 3.417929 19 H 3.403942 2.148803 3.447674 4.132865 4.297475 20 H 2.751066 2.139038 3.298572 3.578264 3.803417 21 C 5.066696 3.933924 4.405248 5.257505 5.466412 22 C 5.348798 4.671614 3.706128 4.657542 5.678370 23 O 5.638738 4.659637 4.224455 5.303313 6.108706 24 O 5.528271 4.232433 5.165072 6.016675 6.000560 25 O 6.076831 5.562250 3.998600 5.000514 6.414988 6 7 8 9 10 6 H 0.000000 7 H 3.082897 0.000000 8 H 2.140487 1.813035 0.000000 9 C 5.328592 4.594089 5.581035 0.000000 10 H 5.258568 4.859445 5.840835 1.082352 0.000000 11 C 5.458510 3.954059 5.192180 1.349027 2.197968 12 H 5.440609 3.470690 4.984589 2.196547 2.711807 13 H 4.068749 2.426635 3.072860 3.402811 4.143674 14 H 3.070762 3.714402 4.067062 2.515790 2.309679 15 C 3.316741 3.408144 2.802256 4.447943 5.036100 16 H 4.339446 4.272783 3.852763 4.454297 5.189769 17 H 3.137728 3.829149 2.684132 5.438131 5.930806 18 C 2.700186 4.124760 3.602882 3.941375 4.144417 19 H 3.768966 4.949532 4.600448 3.710805 3.985233 20 H 2.570851 4.572263 3.610995 5.026422 5.195115 21 C 5.944665 5.515996 6.204915 1.485297 2.262090 22 C 6.212453 4.668507 5.686255 2.295268 3.355366 23 O 6.455065 5.539340 6.264149 2.324863 3.349176 24 O 6.319815 6.403419 6.871119 2.440355 2.852363 25 O 6.862808 4.939739 5.978502 3.463716 4.498794 11 12 13 14 15 11 C 0.000000 12 H 1.082276 0.000000 13 H 2.673194 2.802816 0.000000 14 H 3.192822 3.565473 3.389381 0.000000 15 C 4.278747 4.660318 2.113421 3.457516 0.000000 16 H 4.306487 4.872053 2.419729 3.946056 1.088051 17 H 5.322476 5.640437 3.064897 4.092664 1.087182 18 C 4.395194 4.912700 3.353190 2.133385 2.100093 19 H 4.353442 5.075221 3.732716 2.438621 2.604998 20 H 5.431928 5.889671 4.056866 3.067534 2.364168 21 C 2.295460 3.358275 3.779902 3.193043 4.395033 22 C 1.483816 2.262493 2.694740 4.135065 4.191866 23 O 2.323267 3.350880 3.417289 4.104636 4.269631 24 O 3.464308 4.503059 4.708083 3.549375 4.873920 25 O 2.434407 2.842065 2.940003 5.153279 4.575600 16 17 18 19 20 16 H 0.000000 17 H 1.819142 0.000000 18 C 2.568963 2.402421 0.000000 19 H 2.625673 3.057817 1.088375 0.000000 20 H 2.913581 2.146221 1.086510 1.818197 0.000000 21 C 4.063921 5.385854 3.921121 3.321063 4.963387 22 C 3.873737 5.277209 4.737015 4.510956 5.715192 23 O 3.728701 5.318496 4.460407 3.927128 5.434962 24 O 4.470708 5.748132 4.028528 3.189358 4.980616 25 O 4.193478 5.616458 5.547338 5.394276 6.435831 21 22 23 24 25 21 C 0.000000 22 C 2.273642 0.000000 23 O 1.399592 1.396548 0.000000 24 O 1.200158 3.413989 2.278458 0.000000 25 O 3.417125 1.199918 2.279399 4.498248 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931659 -0.525213 -1.077826 2 6 0 -1.920452 -1.293675 -0.496751 3 6 0 -1.591395 1.370027 0.537565 4 6 0 -2.573403 1.436281 -0.460641 5 1 0 -2.990199 -0.426937 -2.160037 6 1 0 -3.904592 -0.548487 -0.593470 7 1 0 -2.341034 1.993380 -1.367069 8 1 0 -3.614136 1.528053 -0.163000 9 6 0 1.376817 -0.704078 -1.283689 10 1 0 1.073821 -1.393558 -2.061053 11 6 0 1.375300 0.644890 -1.296264 12 1 0 0.993177 1.317039 -2.053575 13 1 0 -0.570947 1.625755 0.251634 14 1 0 -1.012534 -1.462800 -1.072648 15 6 0 -1.722242 0.541643 1.653693 16 1 0 -0.895903 0.481839 2.358989 17 1 0 -2.699504 0.458922 2.122820 18 6 0 -1.827477 -1.415091 0.898373 19 1 0 -0.965827 -1.928760 1.320586 20 1 0 -2.745228 -1.580544 1.455923 21 6 0 1.979721 -1.152236 -0.002374 22 6 0 2.056579 1.119205 -0.066388 23 8 0 2.399526 -0.007289 0.684442 24 8 0 2.088630 -2.253467 0.462178 25 8 0 2.304615 2.236453 0.294220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0710487 0.5419248 0.4562732 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 768.0949152469 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008559 0.001336 0.001696 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.828299945 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000524415 -0.002064132 -0.000583280 2 6 0.002421460 0.001121790 0.004409778 3 6 0.002249020 -0.002732400 -0.002076408 4 6 -0.002497919 0.003149331 0.001232753 5 1 0.000727044 0.000375969 -0.000546006 6 1 -0.000647110 -0.000625285 -0.000062681 7 1 -0.000411295 -0.000501666 0.000198028 8 1 0.000003341 0.000704516 0.000817912 9 6 -0.005093212 0.011174384 -0.008858294 10 1 -0.001046494 -0.000328911 0.003392257 11 6 0.006222220 -0.013294277 -0.001482763 12 1 0.000889678 0.001010107 -0.000726078 13 1 -0.001622248 0.000496549 -0.000575711 14 1 -0.000903003 -0.000163590 -0.000235550 15 6 -0.000107701 0.004118548 0.001998801 16 1 0.000038868 -0.000217183 0.000224806 17 1 -0.000352076 -0.000274676 -0.000093083 18 6 -0.000644576 -0.004607265 -0.001315412 19 1 -0.000026362 0.000286290 0.000013643 20 1 0.000004395 -0.000130254 0.000199518 21 6 0.002017417 0.003073424 0.003974981 22 6 0.000906931 0.001767340 0.003876004 23 8 -0.000358258 -0.001174782 -0.000267324 24 8 -0.001931163 0.001232614 -0.003175945 25 8 0.000685455 -0.002396442 -0.000339946 ------------------------------------------------------------------- Cartesian Forces: Max 0.013294277 RMS 0.002947924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011885548 RMS 0.001221681 Search for a saddle point. Step number 67 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01729 0.00106 0.00291 0.00626 0.00862 Eigenvalues --- 0.01061 0.01225 0.01462 0.01826 0.02055 Eigenvalues --- 0.02381 0.02798 0.02967 0.03251 0.03345 Eigenvalues --- 0.03577 0.03981 0.04104 0.04362 0.04476 Eigenvalues --- 0.04654 0.05070 0.05297 0.05408 0.05554 Eigenvalues --- 0.05733 0.05950 0.06326 0.06560 0.06633 Eigenvalues --- 0.07151 0.07352 0.08007 0.09377 0.09802 Eigenvalues --- 0.10260 0.10608 0.10985 0.13220 0.14665 Eigenvalues --- 0.15228 0.17465 0.17934 0.21042 0.21386 Eigenvalues --- 0.23694 0.25355 0.25821 0.26802 0.28034 Eigenvalues --- 0.28158 0.28342 0.28723 0.28940 0.29010 Eigenvalues --- 0.29174 0.29339 0.29375 0.29477 0.29588 Eigenvalues --- 0.30953 0.32137 0.34247 0.39293 0.42612 Eigenvalues --- 0.44074 0.64121 0.80218 4.59132 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D21 1 -0.49644 0.24472 0.23147 0.20367 -0.17800 D42 D19 D20 D9 A21 1 0.17677 -0.17244 -0.16005 -0.15955 0.14122 RFO step: Lambda0=1.918312701D-05 Lambda=-3.59593117D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.05882046 RMS(Int)= 0.00121170 Iteration 2 RMS(Cart)= 0.00159477 RMS(Int)= 0.00033846 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00033846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63935 0.00112 0.00000 -0.00177 -0.00184 2.63751 R2 3.94438 0.00191 0.00000 0.09040 0.09070 4.03508 R3 2.05647 -0.00008 0.00000 -0.00044 -0.00044 2.05604 R4 2.05428 0.00033 0.00000 -0.00023 -0.00023 2.05406 R5 6.50211 0.00271 0.00000 0.13340 0.13344 6.63555 R6 2.05675 -0.00020 0.00000 0.00114 0.00114 2.05789 R7 2.65219 -0.00202 0.00000 -0.02195 -0.02165 2.63054 R8 2.64909 0.00082 0.00000 -0.00064 -0.00041 2.64868 R9 6.73178 0.00194 0.00000 0.19287 0.19266 6.92444 R10 2.06012 -0.00011 0.00000 0.00162 0.00162 2.06174 R11 2.63824 0.00134 0.00000 -0.00146 -0.00180 2.63643 R12 2.05795 -0.00007 0.00000 -0.00211 -0.00211 2.05584 R13 2.05289 0.00053 0.00000 0.00035 0.00035 2.05323 R14 2.04535 -0.00054 0.00000 -0.00268 -0.00268 2.04267 R15 2.54929 -0.01189 0.00000 -0.00413 -0.00414 2.54515 R16 2.80680 0.00172 0.00000 0.01711 0.01702 2.82382 R17 2.04521 -0.00031 0.00000 0.00031 0.00031 2.04551 R18 2.80401 0.00238 0.00000 0.01160 0.01168 2.81568 R19 2.05612 -0.00005 0.00000 -0.00079 -0.00079 2.05533 R20 2.05448 0.00013 0.00000 -0.00088 -0.00088 2.05360 R21 3.96860 0.00252 0.00000 0.10317 0.10309 4.07169 R22 2.05673 -0.00002 0.00000 0.00004 0.00004 2.05677 R23 2.05321 0.00021 0.00000 0.00031 0.00031 2.05351 R24 2.64485 -0.00338 0.00000 -0.02493 -0.02496 2.61988 R25 2.26797 -0.00335 0.00000 -0.00642 -0.00642 2.26155 R26 2.63909 -0.00231 0.00000 -0.00198 -0.00191 2.63718 R27 2.26752 -0.00247 0.00000 -0.00708 -0.00708 2.26044 A1 1.84394 -0.00009 0.00000 -0.01528 -0.01619 1.82775 A2 2.09713 0.00004 0.00000 -0.00272 -0.00300 2.09413 A3 2.03850 -0.00013 0.00000 0.01780 0.01777 2.05626 A4 1.79099 -0.00040 0.00000 -0.00937 -0.00900 1.78199 A5 1.61280 0.00064 0.00000 -0.01086 -0.01041 1.60239 A6 1.97891 0.00003 0.00000 0.00739 0.00707 1.98598 A7 2.09946 -0.00091 0.00000 0.01863 0.01712 2.11658 A8 2.05931 -0.00091 0.00000 -0.00814 -0.00767 2.05164 A9 2.10496 0.00046 0.00000 0.01556 0.01501 2.11998 A10 0.46507 0.00036 0.00000 -0.02632 -0.02593 0.43914 A11 1.75045 0.00054 0.00000 0.00758 0.00782 1.75827 A12 2.04573 0.00059 0.00000 0.00016 -0.00004 2.04568 A13 1.79922 0.00072 0.00000 0.03624 0.03614 1.83537 A14 2.04639 0.00025 0.00000 0.00016 0.00077 2.04716 A15 2.13136 0.00000 0.00000 0.00285 0.00234 2.13370 A16 0.52203 0.00009 0.00000 -0.01764 -0.01694 0.50509 A17 1.94854 -0.00020 0.00000 -0.00480 -0.00520 1.94334 A18 2.02261 0.00008 0.00000 0.00880 0.00816 2.03077 A19 1.86124 -0.00089 0.00000 -0.01599 -0.01644 1.84480 A20 1.84548 -0.00026 0.00000 -0.01755 -0.01728 1.82820 A21 1.56677 0.00110 0.00000 -0.00816 -0.00795 1.55881 A22 2.05713 0.00023 0.00000 0.01453 0.01438 2.07151 A23 2.07145 -0.00001 0.00000 -0.00021 -0.00060 2.07086 A24 1.97061 -0.00013 0.00000 0.01171 0.01139 1.98200 A25 1.35599 -0.00091 0.00000 -0.02978 -0.02911 1.32688 A26 1.74407 0.00121 0.00000 -0.00226 -0.00270 1.74136 A27 1.71124 -0.00078 0.00000 0.03036 0.02998 1.74122 A28 2.25233 0.00021 0.00000 0.00390 0.00329 2.25562 A29 2.14243 -0.00052 0.00000 0.00348 0.00370 2.14613 A30 1.88622 0.00035 0.00000 -0.00678 -0.00642 1.87979 A31 1.77183 0.00053 0.00000 -0.02808 -0.02884 1.74300 A32 1.51052 -0.00001 0.00000 0.02583 0.02573 1.53625 A33 1.46119 -0.00102 0.00000 -0.01635 -0.01561 1.44558 A34 2.24970 0.00028 0.00000 0.00279 0.00292 2.25262 A35 1.88746 0.00033 0.00000 -0.00225 -0.00260 1.88486 A36 2.14548 -0.00060 0.00000 -0.00006 0.00006 2.14554 A37 2.07107 0.00037 0.00000 0.00657 0.00637 2.07744 A38 2.06504 -0.00013 0.00000 0.01123 0.01085 2.07590 A39 1.84420 -0.00067 0.00000 -0.01855 -0.01950 1.82470 A40 1.98099 -0.00004 0.00000 0.00947 0.00902 1.99001 A41 1.79259 -0.00024 0.00000 -0.00727 -0.00687 1.78572 A42 1.61007 0.00060 0.00000 -0.01931 -0.01873 1.59133 A43 1.85483 -0.00030 0.00000 -0.01792 -0.01786 1.83697 A44 2.07019 0.00028 0.00000 0.01603 0.01546 2.08565 A45 2.05705 -0.00008 0.00000 0.01018 0.00978 2.06683 A46 1.83439 -0.00055 0.00000 -0.02441 -0.02432 1.81006 A47 1.57044 0.00070 0.00000 -0.00812 -0.00788 1.56256 A48 1.97989 -0.00009 0.00000 0.00480 0.00429 1.98419 A49 1.87366 0.00134 0.00000 0.00801 0.00780 1.88146 A50 2.27524 -0.00183 0.00000 -0.02717 -0.02716 2.24809 A51 2.13348 0.00051 0.00000 0.01993 0.01995 2.15343 A52 1.87604 0.00078 0.00000 0.00145 0.00155 1.87759 A53 2.26743 -0.00035 0.00000 -0.00422 -0.00427 2.26316 A54 2.13971 -0.00044 0.00000 0.00277 0.00272 2.14243 A55 1.89904 -0.00276 0.00000 0.00065 0.00064 1.89968 D1 -1.07720 0.00049 0.00000 -0.04356 -0.04401 -1.12121 D2 -1.60927 0.00035 0.00000 -0.01205 -0.01196 -1.62123 D3 1.11965 0.00085 0.00000 0.00816 0.00803 1.12768 D4 0.93267 -0.00007 0.00000 -0.06910 -0.06955 0.86312 D5 0.40061 -0.00022 0.00000 -0.03758 -0.03750 0.36311 D6 3.12953 0.00029 0.00000 -0.01737 -0.01751 3.11201 D7 -2.83952 -0.00016 0.00000 -0.02884 -0.02896 -2.86847 D8 2.91161 -0.00031 0.00000 0.00267 0.00309 2.91470 D9 -0.64266 0.00020 0.00000 0.02288 0.02308 -0.61958 D10 -0.18600 0.00064 0.00000 0.06528 0.06501 -0.12099 D11 2.01715 0.00025 0.00000 0.06333 0.06326 2.08041 D12 -2.28015 0.00042 0.00000 0.07098 0.07084 -2.20931 D13 -2.39696 0.00084 0.00000 0.08069 0.08052 -2.31644 D14 -0.19381 0.00045 0.00000 0.07874 0.07876 -0.11504 D15 1.79208 0.00063 0.00000 0.08639 0.08635 1.87843 D16 1.88588 0.00070 0.00000 0.07731 0.07717 1.96305 D17 -2.19415 0.00031 0.00000 0.07536 0.07541 -2.11874 D18 -0.20827 0.00048 0.00000 0.08301 0.08300 -0.12527 D19 -1.51923 -0.00005 0.00000 -0.04919 -0.04954 -1.56878 D20 0.71575 -0.00006 0.00000 -0.04641 -0.04682 0.66893 D21 2.63645 0.00038 0.00000 -0.04670 -0.04687 2.58957 D22 0.09937 -0.00017 0.00000 -0.11731 -0.11747 -0.01809 D23 2.33436 -0.00018 0.00000 -0.11453 -0.11474 2.21961 D24 -2.02813 0.00026 0.00000 -0.11482 -0.11480 -2.14293 D25 2.41025 -0.00049 0.00000 -0.09464 -0.09498 2.31527 D26 -1.63796 -0.00049 0.00000 -0.09186 -0.09225 -1.73021 D27 0.28274 -0.00006 0.00000 -0.09215 -0.09231 0.19044 D28 -0.96654 -0.00073 0.00000 -0.06082 -0.06077 -1.02732 D29 -3.02486 0.00004 0.00000 -0.02527 -0.02493 -3.04979 D30 0.75876 -0.00010 0.00000 -0.07706 -0.07700 0.68176 D31 1.38390 -0.00110 0.00000 -0.01338 -0.01398 1.36992 D32 -0.67442 -0.00033 0.00000 0.02218 0.02186 -0.65256 D33 3.10921 -0.00047 0.00000 -0.02961 -0.03021 3.07900 D34 1.76547 -0.00057 0.00000 -0.04270 -0.04261 1.72287 D35 -0.29284 0.00020 0.00000 -0.00714 -0.00677 -0.29961 D36 -2.79240 0.00006 0.00000 -0.05893 -0.05884 -2.85124 D37 1.28241 -0.00073 0.00000 -0.04314 -0.04304 1.23937 D38 -0.78705 0.00014 0.00000 -0.01734 -0.01703 -0.80408 D39 3.01262 0.00006 0.00000 -0.06268 -0.06262 2.95001 D40 1.77464 -0.00027 0.00000 -0.04093 -0.04134 1.73330 D41 -0.29482 0.00061 0.00000 -0.01513 -0.01532 -0.31014 D42 -2.77833 0.00052 0.00000 -0.06047 -0.06091 -2.83924 D43 -0.92319 -0.00113 0.00000 -0.07302 -0.07298 -0.99618 D44 -2.99265 -0.00026 0.00000 -0.04722 -0.04697 -3.03962 D45 0.80702 -0.00034 0.00000 -0.09256 -0.09256 0.71446 D46 -1.58072 -0.00042 0.00000 -0.06818 -0.06788 -1.64860 D47 0.67127 -0.00009 0.00000 -0.06227 -0.06230 0.60897 D48 2.82981 -0.00055 0.00000 -0.06440 -0.06459 2.76523 D49 2.56293 0.00048 0.00000 -0.01387 -0.01334 2.54959 D50 -1.46827 0.00081 0.00000 -0.00796 -0.00775 -1.47603 D51 0.69027 0.00035 0.00000 -0.01009 -0.01004 0.68023 D52 0.73715 -0.00002 0.00000 -0.04042 -0.04029 0.69686 D53 2.98914 0.00032 0.00000 -0.03451 -0.03471 2.95443 D54 -1.13550 -0.00014 0.00000 -0.03665 -0.03700 -1.17250 D55 3.06842 0.00059 0.00000 -0.00001 -0.00033 3.06809 D56 -0.69839 0.00090 0.00000 0.04910 0.04919 -0.64920 D57 1.07114 0.00117 0.00000 0.01906 0.01899 1.09013 D58 0.93107 -0.00026 0.00000 -0.05085 -0.05074 0.88032 D59 -2.83575 0.00005 0.00000 -0.00174 -0.00122 -2.83697 D60 -1.06621 0.00032 0.00000 -0.03177 -0.03142 -1.09764 D61 0.36498 -0.00031 0.00000 -0.02967 -0.02997 0.33501 D62 2.88135 0.00001 0.00000 0.01943 0.01955 2.90090 D63 -1.63231 0.00028 0.00000 -0.01060 -0.01065 -1.64295 D64 0.32275 -0.00019 0.00000 0.04135 0.04024 0.36299 D65 -1.33358 -0.00069 0.00000 0.02989 0.02960 -1.30398 D66 1.84283 -0.00105 0.00000 0.01454 0.01408 1.85692 D67 1.75645 -0.00038 0.00000 0.00142 0.00068 1.75713 D68 0.10012 -0.00088 0.00000 -0.01004 -0.00995 0.09017 D69 -3.00666 -0.00125 0.00000 -0.02540 -0.02547 -3.03213 D70 -1.45614 0.00012 0.00000 0.01106 0.01046 -1.44568 D71 -3.11247 -0.00038 0.00000 -0.00040 -0.00017 -3.11265 D72 0.06394 -0.00075 0.00000 -0.01575 -0.01570 0.04825 D73 -1.86454 -0.00062 0.00000 0.00598 0.00654 -1.85800 D74 1.23382 -0.00009 0.00000 0.02757 0.02787 1.26169 D75 3.01365 0.00097 0.00000 0.02219 0.02221 3.03586 D76 -0.17118 0.00150 0.00000 0.04378 0.04354 -0.12764 D77 -0.06240 0.00048 0.00000 0.01323 0.01317 -0.04923 D78 3.03596 0.00101 0.00000 0.03482 0.03450 3.07046 D79 1.70283 0.00076 0.00000 -0.02257 -0.02288 1.67995 D80 -1.43673 0.00009 0.00000 -0.02057 -0.02091 -1.45764 D81 -0.04422 0.00054 0.00000 0.01201 0.01221 -0.03201 D82 3.09941 -0.00013 0.00000 0.01402 0.01417 3.11358 D83 3.12966 0.00018 0.00000 -0.00230 -0.00222 3.12743 D84 -0.00990 -0.00049 0.00000 -0.00029 -0.00026 -0.01016 D85 -0.13797 0.00003 0.00000 0.04732 0.04707 -0.09090 D86 2.07074 -0.00011 0.00000 0.04257 0.04253 2.11326 D87 -2.21710 -0.00007 0.00000 0.04220 0.04207 -2.17503 D88 -2.32004 0.00004 0.00000 0.05222 0.05212 -2.26792 D89 -0.11134 -0.00010 0.00000 0.04747 0.04757 -0.06376 D90 1.88401 -0.00006 0.00000 0.04710 0.04712 1.93113 D91 1.96113 -0.00004 0.00000 0.04862 0.04857 2.00970 D92 -2.11335 -0.00018 0.00000 0.04387 0.04402 -2.06933 D93 -0.11800 -0.00014 0.00000 0.04350 0.04357 -0.07443 D94 0.03379 -0.00025 0.00000 -0.00546 -0.00529 0.02850 D95 -3.06886 -0.00065 0.00000 -0.02352 -0.02380 -3.09266 D96 0.00399 -0.00028 0.00000 -0.00358 -0.00378 0.00021 D97 -3.13945 0.00033 0.00000 -0.00542 -0.00559 3.13814 Item Value Threshold Converged? Maximum Force 0.011886 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.215847 0.001800 NO RMS Displacement 0.059177 0.001200 NO Predicted change in Energy=-2.188300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611662 -1.416683 0.351973 2 6 0 -0.219057 -1.507802 0.370738 3 6 0 -0.779569 1.300014 0.617936 4 6 0 -2.019291 0.678372 0.414988 5 1 0 -2.165260 -1.730304 -0.530600 6 1 0 -2.143462 -1.583214 1.285214 7 1 0 -2.561537 0.882825 -0.505720 8 1 0 -2.665976 0.513491 1.272396 9 6 0 1.726371 -0.236512 -2.261546 10 1 0 1.525892 -1.257475 -2.554565 11 6 0 1.030309 0.882228 -2.540637 12 1 0 0.082933 0.986007 -3.053843 13 1 0 -0.278980 1.715636 -0.257850 14 1 0 0.295430 -1.557307 -0.587775 15 6 0 0.032843 1.001276 1.712083 16 1 0 1.014891 1.463481 1.782058 17 1 0 -0.432416 0.803295 2.674006 18 6 0 0.522166 -1.083034 1.469779 19 1 0 1.609292 -1.088377 1.417464 20 1 0 0.132017 -1.281014 2.464486 21 6 0 2.948477 0.166311 -1.501858 22 6 0 1.808386 2.047125 -2.032998 23 8 0 2.956632 1.549950 -1.415040 24 8 0 3.790386 -0.529166 -1.012233 25 8 0 1.562958 3.216047 -2.097946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395709 0.000000 3 C 2.853692 2.873867 0.000000 4 C 2.135273 2.832342 1.401619 0.000000 5 H 1.088009 2.156298 3.524500 2.591750 0.000000 6 H 1.086960 2.131968 3.258599 2.426414 1.821892 7 H 2.631661 3.459840 2.147571 1.087904 2.643123 8 H 2.384184 3.299398 2.146035 1.086525 2.921666 9 C 4.400654 3.511380 4.114859 4.693702 4.513577 10 H 4.279901 3.415393 4.681951 5.013390 4.236107 11 C 4.542268 3.968534 3.664258 4.251745 4.590995 12 H 4.499351 4.247122 3.784769 4.067773 4.335836 13 H 3.458229 3.284702 1.091024 2.134786 3.937886 14 H 2.130705 1.088988 3.282324 3.370717 2.467426 15 C 3.225031 2.856245 1.395140 2.449077 4.162068 16 H 4.152020 3.513257 2.145225 3.419289 5.065768 17 H 3.422099 3.269822 2.143518 2.763501 4.437496 18 C 2.431879 1.392024 2.845886 3.267131 3.412145 19 H 3.408460 2.148118 3.471356 4.158482 4.295842 20 H 2.742541 2.135056 3.301884 3.559180 3.801299 21 C 5.170824 4.042591 4.435891 5.349320 5.539927 22 C 5.420589 4.746154 3.779304 4.745232 5.684719 23 O 5.726479 4.756453 4.260828 5.372938 6.146224 24 O 5.641885 4.352697 5.185349 6.103070 6.094622 25 O 6.127194 5.620030 4.066280 5.058374 6.389255 6 7 8 9 10 6 H 0.000000 7 H 3.076294 0.000000 8 H 2.160870 1.819070 0.000000 9 C 5.419291 4.766760 5.687176 0.000000 10 H 5.321106 5.048339 5.945899 1.080934 0.000000 11 C 5.548726 4.128226 5.323318 1.346838 2.196389 12 H 5.512273 3.673799 5.147438 2.196173 2.713784 13 H 4.091424 2.442352 3.079701 3.441963 4.167955 14 H 3.075216 3.758090 4.064280 2.567801 2.339273 15 C 3.405600 3.415186 2.777568 4.493316 5.053260 16 H 4.416378 4.285082 3.835495 4.443750 5.144999 17 H 3.248360 3.827551 2.652789 5.486459 5.951445 18 C 2.718422 4.156492 3.571009 4.011172 4.151294 19 H 3.787547 4.998009 4.567816 3.778161 3.976502 20 H 2.580660 4.556266 3.531302 5.095913 5.209061 21 C 6.062709 5.644992 6.272089 1.494301 2.271367 22 C 6.309278 4.773300 5.770405 2.296510 3.357412 23 O 6.566509 5.632238 6.317458 2.328425 3.350697 24 O 6.449793 6.526653 6.927574 2.430347 2.834988 25 O 6.943791 4.999057 6.045403 3.460294 4.496919 11 12 13 14 15 11 C 0.000000 12 H 1.082439 0.000000 13 H 2.760421 2.912201 0.000000 14 H 3.210148 3.548957 3.339304 0.000000 15 C 4.369753 4.766214 2.118533 3.450312 0.000000 16 H 4.361626 4.947976 2.428767 3.906263 1.087634 17 H 5.416483 5.753888 3.074360 4.091628 1.086719 18 C 4.494875 4.993698 3.385128 2.123647 2.154645 19 H 4.459268 5.159984 3.772895 2.442767 2.634130 20 H 5.526102 5.966050 4.069391 3.069094 2.405160 21 C 2.295858 3.360343 3.790044 3.293184 4.418993 22 C 1.489995 2.268321 2.760096 4.167690 4.274575 23 O 2.328849 3.355869 3.440309 4.173896 4.316073 24 O 3.456309 4.495457 4.708287 3.667691 4.887053 25 O 2.434420 2.842058 3.004983 5.164509 4.665060 16 17 18 19 20 16 H 0.000000 17 H 1.823764 0.000000 18 C 2.612476 2.433028 0.000000 19 H 2.645415 3.053832 1.088397 0.000000 20 H 2.962673 2.169522 1.086671 1.820908 0.000000 21 C 4.025605 5.410547 4.034659 3.448202 5.075340 22 C 3.940168 5.359496 4.870494 4.666552 5.840727 23 O 3.741559 5.363155 4.602326 4.098679 5.571672 24 O 4.413850 5.761586 4.141065 3.312600 5.102599 25 O 4.292586 5.707400 5.682782 5.557727 6.564065 21 22 23 24 25 21 C 0.000000 22 C 2.262604 0.000000 23 O 1.386383 1.395538 0.000000 24 O 1.196759 3.406988 2.275988 0.000000 25 O 3.402333 1.196174 2.276965 4.490750 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971576 -0.470594 -1.136779 2 6 0 -1.976996 -1.261081 -0.558898 3 6 0 -1.610382 1.346687 0.591861 4 6 0 -2.619548 1.490942 -0.370069 5 1 0 -2.973702 -0.298569 -2.211100 6 1 0 -3.964581 -0.502107 -0.695837 7 1 0 -2.419994 2.100164 -1.249025 8 1 0 -3.653353 1.532640 -0.038341 9 6 0 1.419781 -0.724326 -1.268538 10 1 0 1.103930 -1.430906 -2.023125 11 6 0 1.433834 0.621657 -1.314411 12 1 0 1.061971 1.281791 -2.087466 13 1 0 -0.591738 1.593911 0.289243 14 1 0 -1.053507 -1.398289 -1.119467 15 6 0 -1.740998 0.490010 1.685232 16 1 0 -0.898783 0.366093 2.362186 17 1 0 -2.711581 0.393064 2.164321 18 6 0 -1.924495 -1.472923 0.815910 19 1 0 -1.087431 -2.022936 1.241841 20 1 0 -2.858284 -1.613898 1.353513 21 6 0 2.019921 -1.140873 0.035017 22 6 0 2.101954 1.117402 -0.078313 23 8 0 2.432389 0.005206 0.697160 24 8 0 2.131688 -2.241447 0.491610 25 8 0 2.343184 2.238446 0.262129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0658248 0.5225613 0.4432513 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 762.8404066726 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007622 0.001847 0.001730 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.830054227 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.001234572 0.000171640 -0.001441884 2 6 -0.000475160 -0.000863497 -0.000105462 3 6 0.000788094 -0.003220207 -0.000059995 4 6 0.000323058 0.001462887 0.002130261 5 1 0.000504343 -0.000003504 -0.000056338 6 1 -0.000145837 -0.000491413 -0.000080607 7 1 -0.000184203 -0.000445325 -0.000111143 8 1 -0.000078616 0.001170042 0.000329839 9 6 -0.002752905 0.014232787 -0.006393118 10 1 -0.000552692 -0.001111143 0.002877333 11 6 0.007105816 -0.010695244 0.000799315 12 1 0.000967105 0.001348312 -0.000662660 13 1 -0.001600376 0.000486983 0.000076966 14 1 -0.000754525 -0.000274590 -0.000104058 15 6 -0.000753700 0.003738275 -0.000847191 16 1 -0.000036065 -0.000135660 0.000319603 17 1 -0.000442667 -0.000192341 -0.000245437 18 6 0.002649252 -0.002433961 0.003603262 19 1 -0.000408149 0.000189183 -0.000509889 20 1 -0.000148987 0.000072183 -0.000015220 21 6 -0.005669441 -0.004945004 -0.003519788 22 6 -0.003081404 -0.003627246 0.001041294 23 8 0.001247903 0.002777325 0.001296213 24 8 0.004246047 -0.000185441 0.001790231 25 8 0.000487682 0.002974957 -0.000111526 ------------------------------------------------------------------- Cartesian Forces: Max 0.014232787 RMS 0.002906988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009465560 RMS 0.001070400 Search for a saddle point. Step number 68 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01744 0.00094 0.00299 0.00624 0.00858 Eigenvalues --- 0.01064 0.01228 0.01461 0.01816 0.02062 Eigenvalues --- 0.02377 0.02795 0.02976 0.03247 0.03343 Eigenvalues --- 0.03566 0.03981 0.04108 0.04355 0.04465 Eigenvalues --- 0.04655 0.05064 0.05255 0.05398 0.05495 Eigenvalues --- 0.05732 0.05898 0.06343 0.06548 0.06587 Eigenvalues --- 0.07105 0.07322 0.07995 0.09350 0.09833 Eigenvalues --- 0.10230 0.10563 0.10960 0.13183 0.14678 Eigenvalues --- 0.15301 0.17329 0.17829 0.20992 0.21369 Eigenvalues --- 0.23673 0.25352 0.25815 0.26806 0.28035 Eigenvalues --- 0.28157 0.28341 0.28722 0.28938 0.29008 Eigenvalues --- 0.29163 0.29336 0.29373 0.29474 0.29587 Eigenvalues --- 0.30901 0.32132 0.34201 0.39266 0.42593 Eigenvalues --- 0.44064 0.64203 0.80229 4.57707 Eigenvectors required to have negative eigenvalues: R2 R21 D45 D39 D21 1 -0.48365 0.24009 0.23418 0.19403 -0.18257 D19 D42 D20 D9 D24 1 -0.17835 0.17187 -0.16619 -0.15736 -0.14527 RFO step: Lambda0=2.542137125D-05 Lambda=-2.73881599D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.05790444 RMS(Int)= 0.00129275 Iteration 2 RMS(Cart)= 0.00164574 RMS(Int)= 0.00035892 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00035891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63751 0.00091 0.00000 -0.00730 -0.00741 2.63010 R2 4.03508 0.00035 0.00000 0.12320 0.12329 4.15837 R3 2.05604 -0.00021 0.00000 -0.00209 -0.00209 2.05394 R4 2.05406 0.00008 0.00000 -0.00129 -0.00129 2.05277 R5 6.63555 0.00211 0.00000 0.14804 0.14797 6.78352 R6 2.05789 -0.00025 0.00000 -0.00023 -0.00023 2.05766 R7 2.63054 0.00281 0.00000 0.01311 0.01351 2.64406 R8 2.64868 -0.00113 0.00000 -0.02115 -0.02100 2.62767 R9 6.92444 0.00171 0.00000 0.17349 0.17342 7.09786 R10 2.06174 -0.00061 0.00000 -0.00099 -0.00099 2.06074 R11 2.63643 -0.00085 0.00000 -0.00620 -0.00658 2.62985 R12 2.05584 0.00010 0.00000 -0.00071 -0.00071 2.05513 R13 2.05323 0.00013 0.00000 -0.00168 -0.00168 2.05155 R14 2.04267 0.00037 0.00000 0.00358 0.00358 2.04625 R15 2.54515 -0.00947 0.00000 -0.00733 -0.00732 2.53784 R16 2.82382 -0.00136 0.00000 -0.02059 -0.02068 2.80314 R17 2.04551 -0.00040 0.00000 -0.00099 -0.00099 2.04453 R18 2.81568 -0.00048 0.00000 -0.00778 -0.00774 2.80795 R19 2.05533 -0.00007 0.00000 -0.00102 -0.00102 2.05431 R20 2.05360 0.00001 0.00000 -0.00009 -0.00009 2.05351 R21 4.07169 0.00214 0.00000 0.07392 0.07399 4.14568 R22 2.05677 -0.00038 0.00000 -0.00247 -0.00247 2.05430 R23 2.05351 0.00003 0.00000 -0.00067 -0.00067 2.05284 R24 2.61988 0.00150 0.00000 0.02878 0.02879 2.64867 R25 2.26155 0.00382 0.00000 0.00961 0.00961 2.27116 R26 2.63718 -0.00049 0.00000 0.00070 0.00079 2.63797 R27 2.26044 0.00281 0.00000 0.00664 0.00664 2.26708 A1 1.82775 -0.00026 0.00000 -0.02375 -0.02502 1.80273 A2 2.09413 0.00005 0.00000 0.00691 0.00655 2.10068 A3 2.05626 -0.00021 0.00000 0.01607 0.01550 2.07176 A4 1.78199 0.00002 0.00000 -0.00321 -0.00253 1.77947 A5 1.60239 0.00049 0.00000 -0.02754 -0.02679 1.57560 A6 1.98598 0.00003 0.00000 0.00790 0.00729 1.99328 A7 2.11658 -0.00051 0.00000 0.01691 0.01542 2.13200 A8 2.05164 -0.00059 0.00000 -0.00538 -0.00531 2.04633 A9 2.11998 0.00017 0.00000 0.01614 0.01592 2.13589 A10 0.43914 0.00041 0.00000 -0.02156 -0.02119 0.41794 A11 1.75827 0.00021 0.00000 0.00466 0.00470 1.76297 A12 2.04568 0.00047 0.00000 -0.00248 -0.00268 2.04301 A13 1.83537 0.00055 0.00000 0.04931 0.04983 1.88520 A14 2.04716 0.00012 0.00000 0.01163 0.01161 2.05877 A15 2.13370 0.00032 0.00000 0.00823 0.00725 2.14094 A16 0.50509 0.00017 0.00000 0.00020 0.00087 0.50596 A17 1.94334 -0.00036 0.00000 -0.01867 -0.01953 1.92381 A18 2.03077 -0.00014 0.00000 -0.00003 -0.00053 2.03025 A19 1.84480 0.00005 0.00000 -0.02043 -0.02138 1.82342 A20 1.82820 -0.00073 0.00000 -0.02379 -0.02326 1.80494 A21 1.55881 0.00104 0.00000 -0.01076 -0.01032 1.54850 A22 2.07151 0.00006 0.00000 0.01389 0.01352 2.08503 A23 2.07086 -0.00020 0.00000 0.00505 0.00444 2.07530 A24 1.98200 -0.00005 0.00000 0.01362 0.01302 1.99502 A25 1.32688 -0.00053 0.00000 -0.02626 -0.02562 1.30126 A26 1.74136 0.00053 0.00000 -0.01812 -0.01866 1.72270 A27 1.74122 -0.00090 0.00000 0.02310 0.02294 1.76416 A28 2.25562 -0.00012 0.00000 0.00073 -0.00013 2.25549 A29 2.14613 -0.00146 0.00000 -0.01157 -0.01138 2.13475 A30 1.87979 0.00161 0.00000 0.01232 0.01265 1.89244 A31 1.74300 0.00069 0.00000 -0.01224 -0.01277 1.73023 A32 1.53625 0.00005 0.00000 0.01605 0.01590 1.55215 A33 1.44558 -0.00123 0.00000 -0.01443 -0.01381 1.43177 A34 2.25262 0.00010 0.00000 0.00571 0.00579 2.25841 A35 1.88486 0.00115 0.00000 0.00152 0.00131 1.88617 A36 2.14554 -0.00124 0.00000 -0.00712 -0.00701 2.13853 A37 2.07744 0.00024 0.00000 0.00553 0.00566 2.08310 A38 2.07590 -0.00032 0.00000 0.00498 0.00479 2.08069 A39 1.82470 0.00023 0.00000 -0.01349 -0.01463 1.81007 A40 1.99001 0.00008 0.00000 0.00497 0.00474 1.99475 A41 1.78572 -0.00036 0.00000 -0.00436 -0.00390 1.78182 A42 1.59133 0.00010 0.00000 -0.00996 -0.00943 1.58191 A43 1.83697 -0.00140 0.00000 -0.01722 -0.01734 1.81963 A44 2.08565 0.00014 0.00000 0.00078 0.00038 2.08603 A45 2.06683 0.00005 0.00000 -0.00103 -0.00104 2.06579 A46 1.81006 0.00029 0.00000 -0.01479 -0.01487 1.79519 A47 1.56256 0.00080 0.00000 0.00477 0.00480 1.56736 A48 1.98419 0.00005 0.00000 0.01715 0.01712 2.00131 A49 1.88146 -0.00044 0.00000 -0.00981 -0.00998 1.87147 A50 2.24809 0.00302 0.00000 0.03322 0.03329 2.28138 A51 2.15343 -0.00259 0.00000 -0.02357 -0.02349 2.12994 A52 1.87759 -0.00001 0.00000 -0.00150 -0.00146 1.87612 A53 2.26316 0.00110 0.00000 0.00436 0.00433 2.26749 A54 2.14243 -0.00109 0.00000 -0.00284 -0.00286 2.13957 A55 1.89968 -0.00228 0.00000 -0.00216 -0.00216 1.89752 D1 -1.12121 0.00035 0.00000 -0.05830 -0.05855 -1.17976 D2 -1.62123 0.00005 0.00000 -0.03100 -0.03085 -1.65208 D3 1.12768 0.00028 0.00000 -0.00812 -0.00819 1.11949 D4 0.86312 0.00022 0.00000 -0.07637 -0.07684 0.78628 D5 0.36311 -0.00008 0.00000 -0.04907 -0.04914 0.31396 D6 3.11201 0.00015 0.00000 -0.02619 -0.02648 3.08553 D7 -2.86847 0.00000 0.00000 -0.01758 -0.01745 -2.88592 D8 2.91470 -0.00030 0.00000 0.00973 0.01025 2.92495 D9 -0.61958 -0.00007 0.00000 0.03261 0.03291 -0.58667 D10 -0.12099 0.00045 0.00000 0.08101 0.08045 -0.04054 D11 2.08041 0.00014 0.00000 0.07350 0.07326 2.15367 D12 -2.20931 0.00031 0.00000 0.08211 0.08176 -2.12754 D13 -2.31644 0.00049 0.00000 0.08552 0.08530 -2.23114 D14 -0.11504 0.00019 0.00000 0.07802 0.07812 -0.03692 D15 1.87843 0.00036 0.00000 0.08662 0.08662 1.96505 D16 1.96305 0.00034 0.00000 0.08471 0.08461 2.04766 D17 -2.11874 0.00004 0.00000 0.07720 0.07743 -2.04132 D18 -0.12527 0.00021 0.00000 0.08581 0.08593 -0.03934 D19 -1.56878 -0.00033 0.00000 -0.03488 -0.03528 -1.60406 D20 0.66893 -0.00056 0.00000 -0.03146 -0.03157 0.63736 D21 2.58957 0.00103 0.00000 -0.01737 -0.01758 2.57199 D22 -0.01809 -0.00041 0.00000 -0.09823 -0.09844 -0.11654 D23 2.21961 -0.00064 0.00000 -0.09481 -0.09473 2.12489 D24 -2.14293 0.00095 0.00000 -0.08072 -0.08074 -2.22367 D25 2.31527 -0.00034 0.00000 -0.08022 -0.08061 2.23466 D26 -1.73021 -0.00057 0.00000 -0.07680 -0.07689 -1.80710 D27 0.19044 0.00102 0.00000 -0.06271 -0.06291 0.12753 D28 -1.02732 -0.00033 0.00000 -0.06520 -0.06495 -1.09226 D29 -3.04979 0.00028 0.00000 -0.03353 -0.03323 -3.08302 D30 0.68176 -0.00018 0.00000 -0.06995 -0.06969 0.61208 D31 1.36992 -0.00071 0.00000 -0.01932 -0.01977 1.35014 D32 -0.65256 -0.00009 0.00000 0.01235 0.01195 -0.64061 D33 3.07900 -0.00055 0.00000 -0.02407 -0.02451 3.05448 D34 1.72287 -0.00032 0.00000 -0.04303 -0.04290 1.67997 D35 -0.29961 0.00029 0.00000 -0.01137 -0.01118 -0.31079 D36 -2.85124 -0.00017 0.00000 -0.04779 -0.04764 -2.89888 D37 1.23937 -0.00087 0.00000 -0.05485 -0.05459 1.18478 D38 -0.80408 0.00000 0.00000 -0.01702 -0.01653 -0.82061 D39 2.95001 0.00034 0.00000 -0.07797 -0.07794 2.87206 D40 1.73330 -0.00039 0.00000 -0.03025 -0.03037 1.70294 D41 -0.31014 0.00047 0.00000 0.00758 0.00769 -0.30245 D42 -2.83924 0.00081 0.00000 -0.05337 -0.05372 -2.89296 D43 -0.99618 -0.00117 0.00000 -0.08469 -0.08482 -1.08099 D44 -3.03962 -0.00030 0.00000 -0.04687 -0.04676 -3.08638 D45 0.71446 0.00004 0.00000 -0.10781 -0.10817 0.60629 D46 -1.64860 -0.00023 0.00000 -0.06640 -0.06596 -1.71456 D47 0.60897 -0.00005 0.00000 -0.05862 -0.05828 0.55069 D48 2.76523 -0.00117 0.00000 -0.06684 -0.06656 2.69867 D49 2.54959 0.00069 0.00000 0.00320 0.00338 2.55297 D50 -1.47603 0.00087 0.00000 0.01099 0.01106 -1.46497 D51 0.68023 -0.00024 0.00000 0.00277 0.00278 0.68301 D52 0.69686 0.00036 0.00000 -0.02974 -0.03003 0.66683 D53 2.95443 0.00054 0.00000 -0.02195 -0.02235 2.93207 D54 -1.17250 -0.00058 0.00000 -0.03018 -0.03063 -1.20313 D55 3.06809 0.00063 0.00000 0.00786 0.00750 3.07559 D56 -0.64920 0.00065 0.00000 0.03842 0.03839 -0.61081 D57 1.09013 0.00079 0.00000 0.02011 0.01994 1.11007 D58 0.88032 -0.00012 0.00000 -0.05424 -0.05418 0.82614 D59 -2.83697 -0.00009 0.00000 -0.02367 -0.02328 -2.86025 D60 -1.09764 0.00005 0.00000 -0.04198 -0.04173 -1.13937 D61 0.33501 -0.00020 0.00000 -0.04866 -0.04877 0.28624 D62 2.90090 -0.00018 0.00000 -0.01810 -0.01787 2.88303 D63 -1.64295 -0.00004 0.00000 -0.03641 -0.03632 -1.67928 D64 0.36299 0.00004 0.00000 0.03436 0.03336 0.39635 D65 -1.30398 -0.00063 0.00000 0.02202 0.02170 -1.28228 D66 1.85692 -0.00088 0.00000 0.01543 0.01490 1.87182 D67 1.75713 -0.00023 0.00000 -0.01400 -0.01466 1.74247 D68 0.09017 -0.00089 0.00000 -0.02633 -0.02632 0.06384 D69 -3.03213 -0.00114 0.00000 -0.03292 -0.03311 -3.06524 D70 -1.44568 0.00040 0.00000 0.01298 0.01244 -1.43324 D71 -3.11265 -0.00027 0.00000 0.00065 0.00077 -3.11187 D72 0.04825 -0.00051 0.00000 -0.00594 -0.00602 0.04223 D73 -1.85800 -0.00019 0.00000 0.01478 0.01503 -1.84297 D74 1.26169 -0.00030 0.00000 0.00622 0.00641 1.26811 D75 3.03586 0.00109 0.00000 0.03226 0.03209 3.06794 D76 -0.12764 0.00097 0.00000 0.02370 0.02347 -0.10417 D77 -0.04923 0.00046 0.00000 0.00690 0.00685 -0.04238 D78 3.07046 0.00035 0.00000 -0.00166 -0.00177 3.06870 D79 1.67995 0.00067 0.00000 -0.01351 -0.01384 1.66611 D80 -1.45764 0.00009 0.00000 -0.01988 -0.02015 -1.47779 D81 -0.03201 0.00042 0.00000 0.00399 0.00405 -0.02796 D82 3.11358 -0.00017 0.00000 -0.00237 -0.00226 3.11132 D83 3.12743 0.00017 0.00000 -0.00227 -0.00234 3.12510 D84 -0.01016 -0.00041 0.00000 -0.00863 -0.00865 -0.01881 D85 -0.09090 0.00024 0.00000 0.05967 0.05966 -0.03123 D86 2.11326 -0.00015 0.00000 0.04426 0.04437 2.15764 D87 -2.17503 0.00014 0.00000 0.06176 0.06176 -2.11326 D88 -2.26792 0.00003 0.00000 0.06149 0.06150 -2.20642 D89 -0.06376 -0.00036 0.00000 0.04608 0.04621 -0.01755 D90 1.93113 -0.00006 0.00000 0.06359 0.06360 1.99473 D91 2.00970 -0.00003 0.00000 0.05940 0.05940 2.06910 D92 -2.06933 -0.00042 0.00000 0.04399 0.04411 -2.02521 D93 -0.07443 -0.00012 0.00000 0.06149 0.06150 -0.01293 D94 0.02850 -0.00028 0.00000 -0.00453 -0.00443 0.02407 D95 -3.09266 -0.00025 0.00000 0.00259 0.00242 -3.09024 D96 0.00021 -0.00013 0.00000 0.00062 0.00052 0.00073 D97 3.13814 0.00041 0.00000 0.00647 0.00628 -3.13876 Item Value Threshold Converged? Maximum Force 0.009466 0.000450 NO RMS Force 0.001070 0.000300 NO Maximum Displacement 0.215780 0.001800 NO RMS Displacement 0.058238 0.001200 NO Predicted change in Energy=-1.685421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649972 -1.438824 0.326210 2 6 0 -0.260943 -1.516362 0.367001 3 6 0 -0.781919 1.290914 0.642982 4 6 0 -2.041294 0.719902 0.496609 5 1 0 -2.187967 -1.694095 -0.583048 6 1 0 -2.209538 -1.617701 1.239934 7 1 0 -2.628803 0.940711 -0.391534 8 1 0 -2.632353 0.517992 1.384574 9 6 0 1.802569 -0.232277 -2.274753 10 1 0 1.627592 -1.271249 -2.524637 11 6 0 1.075731 0.851576 -2.591806 12 1 0 0.132917 0.916081 -3.118575 13 1 0 -0.301370 1.703613 -0.244677 14 1 0 0.265186 -1.540543 -0.586011 15 6 0 0.052174 1.004530 1.719543 16 1 0 1.050618 1.433502 1.748927 17 1 0 -0.386536 0.825824 2.697526 18 6 0 0.478008 -1.135525 1.492435 19 1 0 1.564084 -1.163378 1.454688 20 1 0 0.053642 -1.320436 2.475188 21 6 0 2.996837 0.210044 -1.514211 22 6 0 1.799921 2.052188 -2.099888 23 8 0 2.955794 1.609774 -1.454195 24 8 0 3.868692 -0.425484 -0.984680 25 8 0 1.518704 3.214391 -2.197094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391789 0.000000 3 C 2.881897 2.868516 0.000000 4 C 2.200515 2.861350 1.390506 0.000000 5 H 1.086900 2.155831 3.520001 2.648501 0.000000 6 H 1.086279 2.137593 3.294615 2.458704 1.824709 7 H 2.671228 3.495619 2.145658 1.087531 2.678287 8 H 2.431941 3.285977 2.138101 1.085634 2.993718 9 C 4.487851 3.589682 4.184838 4.833464 4.574184 10 H 4.347164 3.462400 4.733311 5.152992 4.301983 11 C 4.603282 4.018502 3.756026 4.389930 4.600791 12 H 4.537710 4.268623 3.889310 4.223178 4.316065 13 H 3.466922 3.277808 1.090497 2.131789 3.901047 14 H 2.123752 1.088865 3.259448 3.406102 2.457956 15 C 3.287652 2.877900 1.391658 2.441145 4.195562 16 H 4.191368 3.511639 2.145142 3.411370 5.070346 17 H 3.513978 3.306502 2.143313 2.755627 4.511908 18 C 2.445479 1.399174 2.862969 3.283468 3.424479 19 H 3.417527 2.153691 3.490866 4.178924 4.302548 20 H 2.744890 2.140515 3.297619 3.530794 3.810149 21 C 5.262960 4.139150 4.483387 5.448496 5.601340 22 C 5.474932 4.802838 3.843016 4.824077 5.677913 23 O 5.803177 4.841165 4.297711 5.437683 6.175170 24 O 5.762026 4.480060 5.217614 6.199521 6.201114 25 O 6.169278 5.667606 4.130214 5.113912 6.359072 6 7 8 9 10 6 H 0.000000 7 H 3.063160 0.000000 8 H 2.181944 1.825723 0.000000 9 C 5.510846 4.955752 5.798458 0.000000 10 H 5.386612 5.249742 6.052309 1.082830 0.000000 11 C 5.618945 4.309607 5.447271 1.342965 2.194412 12 H 5.559113 3.881295 5.299391 2.195108 2.715000 13 H 4.108077 2.453677 3.081175 3.506486 4.215319 14 H 3.076408 3.817017 4.064051 2.631911 2.384730 15 C 3.495920 3.412970 2.748747 4.532988 5.066969 16 H 4.494166 4.285156 3.812504 4.419304 5.090375 17 H 3.379160 3.818803 2.619599 5.534918 5.977074 18 C 2.742107 4.184779 3.524216 4.094145 4.180530 19 H 3.806934 5.041432 4.521284 3.851306 3.981294 20 H 2.595419 4.530606 3.432758 5.177333 5.241945 21 C 6.167033 5.782915 6.339209 1.483357 2.256107 22 C 6.379518 4.875188 5.842970 2.291149 3.354898 23 O 6.659998 5.724039 6.362231 2.323014 3.348172 24 O 6.581426 6.666016 6.983345 2.443457 2.847686 25 O 7.004432 5.062755 6.109844 3.459210 4.498900 11 12 13 14 15 11 C 0.000000 12 H 1.081917 0.000000 13 H 2.851559 3.011329 0.000000 14 H 3.225279 3.530775 3.310898 0.000000 15 C 4.433823 4.839600 2.114680 3.440690 0.000000 16 H 4.379638 4.980208 2.423899 3.861836 1.087093 17 H 5.487797 5.839949 3.071535 4.099518 1.086671 18 C 4.581142 5.058615 3.418434 2.128208 2.193797 19 H 4.546717 5.223708 3.819345 2.448233 2.656284 20 H 5.606846 6.024821 4.082716 3.076384 2.444681 21 C 2.294215 3.357753 3.836748 3.374615 4.445156 22 C 1.485901 2.259948 2.824667 4.189863 4.329003 23 O 2.324577 3.349628 3.475753 4.232920 4.343955 24 O 3.466175 4.506587 4.740262 3.793093 4.891173 25 O 2.436169 2.837563 3.067093 5.174582 4.730143 16 17 18 19 20 16 H 0.000000 17 H 1.826068 0.000000 18 C 2.644535 2.458977 0.000000 19 H 2.663457 3.050654 1.087089 0.000000 20 H 3.017547 2.202185 1.086316 1.829624 0.000000 21 C 3.991577 5.437382 4.146682 3.571195 5.188455 22 C 3.969585 5.412925 4.981340 4.799010 5.946041 23 O 3.731053 5.387257 4.728500 4.253096 5.696373 24 O 4.343959 5.764667 4.258755 3.436018 5.227450 25 O 4.354510 5.769966 5.798055 5.701091 6.673926 21 22 23 24 25 21 C 0.000000 22 C 2.273569 0.000000 23 O 1.401617 1.395955 0.000000 24 O 1.201845 3.415020 2.279497 0.000000 25 O 3.417207 1.199687 2.278579 4.499010 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.002102 -0.434507 -1.203038 2 6 0 -2.023082 -1.233362 -0.619577 3 6 0 -1.639841 1.317320 0.635624 4 6 0 -2.676063 1.530066 -0.266866 5 1 0 -2.953475 -0.190585 -2.261097 6 1 0 -4.009962 -0.465625 -0.798992 7 1 0 -2.518665 2.191165 -1.115922 8 1 0 -3.699817 1.501240 0.093271 9 6 0 1.475042 -0.739724 -1.256186 10 1 0 1.147239 -1.462982 -1.992368 11 6 0 1.481399 0.601343 -1.327275 12 1 0 1.112612 1.249187 -2.111392 13 1 0 -0.628240 1.578934 0.323521 14 1 0 -1.084308 -1.345829 -1.159654 15 6 0 -1.746540 0.436624 1.707864 16 1 0 -0.882210 0.264878 2.344423 17 1 0 -2.702420 0.330096 2.213629 18 6 0 -2.007679 -1.519619 0.749915 19 1 0 -1.190609 -2.103664 1.165906 20 1 0 -2.957783 -1.639718 1.262712 21 6 0 2.061320 -1.143107 0.045316 22 6 0 2.127952 1.125076 -0.096189 23 8 0 2.459731 0.029151 0.702286 24 8 0 2.186701 -2.228525 0.545895 25 8 0 2.361719 2.255905 0.229124 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0564177 0.5055219 0.4315577 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.3825558572 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006123 0.001318 -0.000495 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831116890 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.000505599 0.000273040 0.000168318 2 6 0.001185259 -0.000278709 0.003784860 3 6 0.001285009 0.001454711 -0.000804736 4 6 -0.002404981 0.001187261 -0.000090730 5 1 0.000513535 -0.000270503 -0.000394719 6 1 -0.000094732 -0.000305355 0.000107273 7 1 -0.000121813 -0.000652828 0.000051108 8 1 -0.000393849 0.000766827 0.000441705 9 6 -0.004365253 0.002887348 -0.006941345 10 1 -0.000624350 0.000281841 0.001941733 11 6 0.004221345 -0.007207221 0.000216623 12 1 0.000476010 0.000336226 -0.000811809 13 1 -0.001773543 0.000058217 -0.000939307 14 1 -0.000157934 -0.000351242 -0.000219230 15 6 0.002279831 -0.001560641 0.001880178 16 1 -0.000069493 0.000205875 0.000361119 17 1 -0.000267419 -0.000276963 -0.000239048 18 6 -0.002669116 -0.000627780 -0.002302555 19 1 -0.000015827 0.000191275 0.000102337 20 1 0.000585743 -0.000346615 0.000238891 21 6 0.005913850 0.004375138 0.005932685 22 6 0.001952635 0.002268762 0.002671185 23 8 -0.000740693 -0.002109403 -0.000453089 24 8 -0.005464294 0.002141845 -0.004760172 25 8 0.000244482 -0.002441105 0.000058722 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207221 RMS 0.002260677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007197081 RMS 0.001048356 Search for a saddle point. Step number 69 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01763 0.00043 0.00294 0.00620 0.00854 Eigenvalues --- 0.01068 0.01227 0.01465 0.01805 0.02072 Eigenvalues --- 0.02391 0.02791 0.02995 0.03244 0.03354 Eigenvalues --- 0.03558 0.03981 0.04114 0.04347 0.04450 Eigenvalues --- 0.04669 0.05056 0.05209 0.05372 0.05457 Eigenvalues --- 0.05734 0.05854 0.06333 0.06519 0.06546 Eigenvalues --- 0.07061 0.07292 0.07979 0.09319 0.09854 Eigenvalues --- 0.10200 0.10535 0.10934 0.13137 0.14641 Eigenvalues --- 0.15418 0.17178 0.17795 0.20934 0.21355 Eigenvalues --- 0.23635 0.25362 0.25834 0.26810 0.28034 Eigenvalues --- 0.28155 0.28342 0.28722 0.28936 0.29005 Eigenvalues --- 0.29150 0.29333 0.29371 0.29471 0.29590 Eigenvalues --- 0.30839 0.32141 0.34121 0.39208 0.42609 Eigenvalues --- 0.44059 0.64391 0.80231 4.56722 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 0.49576 -0.24746 -0.22874 -0.20127 -0.18039 D21 D19 D20 D9 A21 1 0.17800 0.17323 0.16279 0.16202 -0.14235 RFO step: Lambda0=2.320161662D-05 Lambda=-2.11665962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.05508050 RMS(Int)= 0.00122352 Iteration 2 RMS(Cart)= 0.00182124 RMS(Int)= 0.00027147 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00027147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63010 -0.00016 0.00000 -0.00140 -0.00149 2.62861 R2 4.15837 0.00126 0.00000 0.07015 0.07036 4.22873 R3 2.05394 0.00014 0.00000 0.00075 0.00075 2.05469 R4 2.05277 0.00019 0.00000 0.00014 0.00014 2.05291 R5 6.78352 0.00170 0.00000 0.14326 0.14329 6.92681 R6 2.05766 0.00012 0.00000 0.00209 0.00209 2.05974 R7 2.64406 -0.00269 0.00000 -0.02208 -0.02185 2.62221 R8 2.62767 0.00188 0.00000 0.00924 0.00943 2.63711 R9 7.09786 0.00117 0.00000 0.21069 0.21052 7.30838 R10 2.06074 0.00000 0.00000 0.00100 0.00100 2.06174 R11 2.62985 0.00266 0.00000 0.00906 0.00879 2.63864 R12 2.05513 -0.00011 0.00000 -0.00208 -0.00208 2.05306 R13 2.05155 0.00043 0.00000 0.00105 0.00105 2.05260 R14 2.04625 -0.00062 0.00000 -0.00302 -0.00302 2.04323 R15 2.53784 -0.00707 0.00000 -0.00115 -0.00101 2.53682 R16 2.80314 0.00247 0.00000 0.02311 0.02303 2.82617 R17 2.04453 0.00000 0.00000 0.00136 0.00136 2.04589 R18 2.80795 0.00214 0.00000 0.01052 0.01062 2.81857 R19 2.05431 0.00003 0.00000 -0.00033 -0.00033 2.05398 R20 2.05351 -0.00006 0.00000 -0.00118 -0.00118 2.05233 R21 4.14568 -0.00039 0.00000 0.07730 0.07721 4.22289 R22 2.05430 -0.00002 0.00000 0.00040 0.00040 2.05470 R23 2.05284 0.00005 0.00000 0.00059 0.00059 2.05343 R24 2.64867 -0.00361 0.00000 -0.02747 -0.02755 2.62112 R25 2.27116 -0.00720 0.00000 -0.01300 -0.01300 2.25816 R26 2.63797 -0.00194 0.00000 -0.00208 -0.00204 2.63593 R27 2.26708 -0.00243 0.00000 -0.00692 -0.00692 2.26016 A1 1.80273 0.00059 0.00000 -0.01039 -0.01127 1.79146 A2 2.10068 -0.00030 0.00000 -0.01090 -0.01101 2.08967 A3 2.07176 -0.00016 0.00000 0.01607 0.01610 2.08787 A4 1.77947 -0.00028 0.00000 -0.00519 -0.00497 1.77450 A5 1.57560 0.00016 0.00000 -0.00763 -0.00720 1.56840 A6 1.99328 0.00022 0.00000 0.00789 0.00773 2.00100 A7 2.13200 -0.00065 0.00000 0.00913 0.00823 2.14023 A8 2.04633 -0.00055 0.00000 -0.00774 -0.00782 2.03851 A9 2.13589 0.00013 0.00000 0.01077 0.01041 2.14631 A10 0.41794 0.00027 0.00000 -0.01193 -0.01172 0.40623 A11 1.76297 0.00044 0.00000 0.00948 0.00960 1.77256 A12 2.04301 0.00048 0.00000 0.00563 0.00567 2.04868 A13 1.88520 0.00053 0.00000 0.03300 0.03314 1.91833 A14 2.05877 0.00015 0.00000 -0.00481 -0.00464 2.05413 A15 2.14094 -0.00024 0.00000 -0.00175 -0.00192 2.13903 A16 0.50596 0.00009 0.00000 -0.00376 -0.00270 0.50325 A17 1.92381 -0.00046 0.00000 -0.01346 -0.01379 1.91002 A18 2.03025 0.00008 0.00000 0.01425 0.01390 2.04414 A19 1.82342 -0.00121 0.00000 -0.01665 -0.01705 1.80637 A20 1.80494 0.00023 0.00000 -0.01727 -0.01700 1.78794 A21 1.54850 0.00081 0.00000 -0.00187 -0.00172 1.54678 A22 2.08503 0.00035 0.00000 0.01491 0.01474 2.09977 A23 2.07530 0.00001 0.00000 -0.00402 -0.00428 2.07101 A24 1.99502 -0.00024 0.00000 0.00788 0.00767 2.00269 A25 1.30126 -0.00041 0.00000 -0.01724 -0.01667 1.28459 A26 1.72270 0.00084 0.00000 -0.00103 -0.00126 1.72144 A27 1.76416 -0.00050 0.00000 0.01610 0.01564 1.77980 A28 2.25549 0.00046 0.00000 0.00858 0.00819 2.26368 A29 2.13475 0.00020 0.00000 0.00321 0.00322 2.13797 A30 1.89244 -0.00065 0.00000 -0.01152 -0.01118 1.88126 A31 1.73023 0.00029 0.00000 -0.02992 -0.03043 1.69980 A32 1.55215 0.00008 0.00000 0.03388 0.03369 1.58584 A33 1.43177 -0.00063 0.00000 -0.02277 -0.02209 1.40967 A34 2.25841 0.00005 0.00000 0.00163 0.00180 2.26022 A35 1.88617 0.00009 0.00000 -0.00007 -0.00050 1.88567 A36 2.13853 -0.00013 0.00000 -0.00140 -0.00124 2.13729 A37 2.08310 0.00016 0.00000 0.00293 0.00292 2.08602 A38 2.08069 -0.00010 0.00000 0.00525 0.00507 2.08576 A39 1.81007 -0.00038 0.00000 -0.01428 -0.01518 1.79489 A40 1.99475 -0.00002 0.00000 0.00762 0.00741 2.00215 A41 1.78182 0.00001 0.00000 -0.00157 -0.00128 1.78053 A42 1.58191 0.00031 0.00000 -0.01385 -0.01334 1.56856 A43 1.81963 0.00058 0.00000 -0.01384 -0.01392 1.80571 A44 2.08603 0.00001 0.00000 0.01205 0.01169 2.09772 A45 2.06579 0.00008 0.00000 0.01028 0.01008 2.07587 A46 1.79519 -0.00061 0.00000 -0.02204 -0.02197 1.77322 A47 1.56736 0.00020 0.00000 -0.00149 -0.00124 1.56613 A48 2.00131 -0.00019 0.00000 -0.00239 -0.00268 1.99863 A49 1.87147 0.00152 0.00000 0.00989 0.00969 1.88117 A50 2.28138 -0.00302 0.00000 -0.03225 -0.03225 2.24913 A51 2.12994 0.00150 0.00000 0.02291 0.02292 2.15286 A52 1.87612 0.00078 0.00000 0.00171 0.00185 1.87797 A53 2.26749 -0.00081 0.00000 -0.00476 -0.00483 2.26266 A54 2.13957 0.00003 0.00000 0.00306 0.00298 2.14255 A55 1.89752 -0.00172 0.00000 0.00086 0.00082 1.89834 D1 -1.17976 0.00039 0.00000 -0.04188 -0.04204 -1.22180 D2 -1.65208 0.00021 0.00000 -0.02395 -0.02391 -1.67598 D3 1.11949 0.00048 0.00000 0.00360 0.00345 1.12294 D4 0.78628 0.00033 0.00000 -0.06151 -0.06167 0.72461 D5 0.31396 0.00015 0.00000 -0.04358 -0.04353 0.27043 D6 3.08553 0.00041 0.00000 -0.01603 -0.01617 3.06936 D7 -2.88592 -0.00009 0.00000 -0.03181 -0.03174 -2.91766 D8 2.92495 -0.00028 0.00000 -0.01388 -0.01361 2.91134 D9 -0.58667 -0.00001 0.00000 0.01367 0.01375 -0.57292 D10 -0.04054 0.00021 0.00000 0.05881 0.05857 0.01802 D11 2.15367 0.00014 0.00000 0.05935 0.05931 2.21297 D12 -2.12754 0.00012 0.00000 0.06553 0.06541 -2.06213 D13 -2.23114 0.00041 0.00000 0.07769 0.07757 -2.15357 D14 -0.03692 0.00035 0.00000 0.07823 0.07831 0.04139 D15 1.96505 0.00032 0.00000 0.08442 0.08442 2.04947 D16 2.04766 0.00017 0.00000 0.07193 0.07180 2.11945 D17 -2.04132 0.00011 0.00000 0.07247 0.07254 -1.96878 D18 -0.03934 0.00008 0.00000 0.07865 0.07864 0.03930 D19 -1.60406 -0.00021 0.00000 -0.05231 -0.05258 -1.65664 D20 0.63736 0.00008 0.00000 -0.04275 -0.04320 0.59416 D21 2.57199 -0.00050 0.00000 -0.05125 -0.05152 2.52047 D22 -0.11654 0.00007 0.00000 -0.10330 -0.10322 -0.21975 D23 2.12489 0.00037 0.00000 -0.09374 -0.09383 2.03105 D24 -2.22367 -0.00021 0.00000 -0.10223 -0.10215 -2.32582 D25 2.23466 -0.00027 0.00000 -0.09046 -0.09064 2.14402 D26 -1.80710 0.00002 0.00000 -0.08091 -0.08126 -1.88836 D27 0.12753 -0.00056 0.00000 -0.08940 -0.08958 0.03795 D28 -1.09226 -0.00030 0.00000 -0.05160 -0.05164 -1.14391 D29 -3.08302 0.00004 0.00000 -0.01994 -0.01976 -3.10277 D30 0.61208 0.00030 0.00000 -0.05800 -0.05800 0.55407 D31 1.35014 -0.00065 0.00000 -0.01420 -0.01457 1.33558 D32 -0.64061 -0.00031 0.00000 0.01746 0.01732 -0.62329 D33 3.05448 -0.00006 0.00000 -0.02060 -0.02092 3.03356 D34 1.67997 -0.00024 0.00000 -0.02676 -0.02681 1.65316 D35 -0.31079 0.00010 0.00000 0.00490 0.00508 -0.30571 D36 -2.89888 0.00036 0.00000 -0.03316 -0.03316 -2.93205 D37 1.18478 -0.00021 0.00000 -0.04058 -0.04063 1.14415 D38 -0.82061 0.00021 0.00000 -0.01440 -0.01422 -0.83482 D39 2.87206 0.00005 0.00000 -0.05387 -0.05388 2.81818 D40 1.70294 0.00012 0.00000 -0.02710 -0.02745 1.67548 D41 -0.30245 0.00054 0.00000 -0.00092 -0.00104 -0.30349 D42 -2.89296 0.00038 0.00000 -0.04039 -0.04071 -2.93367 D43 -1.08099 0.00013 0.00000 -0.05485 -0.05480 -1.13579 D44 -3.08638 0.00055 0.00000 -0.02867 -0.02839 -3.11477 D45 0.60629 0.00039 0.00000 -0.06814 -0.06806 0.53824 D46 -1.71456 -0.00012 0.00000 -0.05326 -0.05280 -1.76736 D47 0.55069 -0.00003 0.00000 -0.04832 -0.04826 0.50243 D48 2.69867 -0.00011 0.00000 -0.05324 -0.05342 2.64525 D49 2.55297 0.00058 0.00000 0.01593 0.01638 2.56934 D50 -1.46497 0.00068 0.00000 0.02087 0.02091 -1.44406 D51 0.68301 0.00060 0.00000 0.01595 0.01576 0.69877 D52 0.66683 -0.00037 0.00000 -0.03830 -0.03806 0.62877 D53 2.93207 -0.00028 0.00000 -0.03336 -0.03352 2.89856 D54 -1.20313 -0.00036 0.00000 -0.03827 -0.03868 -1.24180 D55 3.07559 0.00021 0.00000 -0.00458 -0.00479 3.07080 D56 -0.61081 0.00028 0.00000 0.02945 0.02952 -0.58129 D57 1.11007 0.00039 0.00000 0.00607 0.00612 1.11619 D58 0.82614 0.00014 0.00000 -0.03879 -0.03874 0.78740 D59 -2.86025 0.00021 0.00000 -0.00476 -0.00443 -2.86469 D60 -1.13937 0.00032 0.00000 -0.02814 -0.02783 -1.16720 D61 0.28624 0.00020 0.00000 -0.02835 -0.02849 0.25775 D62 2.88303 0.00027 0.00000 0.00568 0.00582 2.88885 D63 -1.67928 0.00038 0.00000 -0.01770 -0.01758 -1.69685 D64 0.39635 -0.00028 0.00000 0.02929 0.02826 0.42461 D65 -1.28228 -0.00064 0.00000 0.00947 0.00916 -1.27312 D66 1.87182 -0.00084 0.00000 -0.00420 -0.00464 1.86718 D67 1.74247 -0.00016 0.00000 0.00594 0.00530 1.74778 D68 0.06384 -0.00051 0.00000 -0.01387 -0.01380 0.05005 D69 -3.06524 -0.00072 0.00000 -0.02755 -0.02760 -3.09284 D70 -1.43324 0.00010 0.00000 0.01510 0.01460 -1.41864 D71 -3.11187 -0.00025 0.00000 -0.00472 -0.00450 -3.11637 D72 0.04223 -0.00046 0.00000 -0.01839 -0.01831 0.02392 D73 -1.84297 -0.00022 0.00000 0.01486 0.01531 -1.82766 D74 1.26811 0.00012 0.00000 0.03678 0.03693 1.30504 D75 3.06794 0.00056 0.00000 0.02532 0.02536 3.09330 D76 -0.10417 0.00090 0.00000 0.04723 0.04699 -0.05718 D77 -0.04238 0.00032 0.00000 0.01677 0.01673 -0.02565 D78 3.06870 0.00065 0.00000 0.03868 0.03836 3.10706 D79 1.66611 0.00040 0.00000 -0.02563 -0.02575 1.64036 D80 -1.47779 0.00018 0.00000 -0.01966 -0.01988 -1.49767 D81 -0.02796 0.00030 0.00000 0.01307 0.01329 -0.01467 D82 3.11132 0.00008 0.00000 0.01905 0.01916 3.13048 D83 3.12510 0.00011 0.00000 0.00051 0.00064 3.12574 D84 -0.01881 -0.00011 0.00000 0.00649 0.00651 -0.01230 D85 -0.03123 0.00000 0.00000 0.04647 0.04624 0.01501 D86 2.15764 -0.00001 0.00000 0.04326 0.04319 2.20083 D87 -2.11326 -0.00022 0.00000 0.03812 0.03801 -2.07526 D88 -2.20642 -0.00001 0.00000 0.05002 0.04996 -2.15646 D89 -0.01755 -0.00002 0.00000 0.04681 0.04690 0.02935 D90 1.99473 -0.00023 0.00000 0.04167 0.04172 2.03645 D91 2.06910 -0.00007 0.00000 0.04570 0.04565 2.11475 D92 -2.02521 -0.00008 0.00000 0.04249 0.04260 -1.98261 D93 -0.01293 -0.00029 0.00000 0.03735 0.03741 0.02448 D94 0.02407 -0.00016 0.00000 -0.00809 -0.00798 0.01609 D95 -3.09024 -0.00037 0.00000 -0.02654 -0.02698 -3.11721 D96 0.00073 -0.00012 0.00000 -0.00246 -0.00263 -0.00190 D97 -3.13876 0.00008 0.00000 -0.00789 -0.00799 3.13643 Item Value Threshold Converged? Maximum Force 0.007197 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.189978 0.001800 NO RMS Displacement 0.055820 0.001200 NO Predicted change in Energy=-1.230469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.685820 -1.440888 0.314987 2 6 0 -0.298325 -1.520518 0.373308 3 6 0 -0.779398 1.290972 0.672704 4 6 0 -2.061704 0.750562 0.567538 5 1 0 -2.198755 -1.645531 -0.621621 6 1 0 -2.273198 -1.641721 1.206510 7 1 0 -2.685279 0.981621 -0.291590 8 1 0 -2.608374 0.525162 1.478665 9 6 0 1.868744 -0.232078 -2.287462 10 1 0 1.727047 -1.284311 -2.491885 11 6 0 1.125220 0.821607 -2.660334 12 1 0 0.195304 0.846803 -3.214164 13 1 0 -0.323456 1.694579 -0.232589 14 1 0 0.233697 -1.531250 -0.577938 15 6 0 0.073093 1.000851 1.739832 16 1 0 1.085593 1.396116 1.739200 17 1 0 -0.345517 0.826074 2.726604 18 6 0 0.429910 -1.192932 1.508135 19 1 0 1.516193 -1.237256 1.492421 20 1 0 -0.014163 -1.363180 2.485156 21 6 0 3.038116 0.285415 -1.511949 22 6 0 1.799589 2.058935 -2.171576 23 8 0 2.950467 1.669444 -1.486409 24 8 0 3.915047 -0.327233 -0.979405 25 8 0 1.477744 3.203924 -2.297627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391002 0.000000 3 C 2.900452 2.868021 0.000000 4 C 2.237749 2.881845 1.395498 0.000000 5 H 1.087297 2.148754 3.508974 2.678458 0.000000 6 H 1.086352 2.146867 3.334228 2.485162 1.829649 7 H 2.689870 3.521412 2.158227 1.086432 2.692128 8 H 2.463859 3.277643 2.140372 1.086188 3.048097 9 C 4.568248 3.665510 4.253812 4.956312 4.617080 10 H 4.421618 3.516711 4.788421 5.277822 4.363518 11 C 4.676896 4.088400 3.867430 4.536594 4.614318 12 H 4.607284 4.326412 4.031758 4.405067 4.320246 13 H 3.462229 3.271788 1.091025 2.133747 3.850250 14 H 2.118969 1.089969 3.248908 3.433314 2.435527 15 C 3.329572 2.891824 1.396307 2.448321 4.212017 16 H 4.213989 3.505374 2.150967 3.419797 5.060833 17 H 3.570914 3.323661 2.150090 2.759088 4.555648 18 C 2.441598 1.387614 2.886200 3.296973 3.413295 19 H 3.417705 2.150611 3.511924 4.196209 4.293797 20 H 2.740458 2.136681 3.303800 3.512490 3.808441 21 C 5.351018 4.236441 4.511903 5.527096 5.652084 22 C 5.529903 4.867254 3.915464 4.911635 5.666761 23 O 5.866375 4.918237 4.326303 5.494079 6.184772 24 O 5.855373 4.583260 5.233150 6.267075 6.264543 25 O 6.197432 5.710400 4.192486 5.172605 6.312119 6 7 8 9 10 6 H 0.000000 7 H 3.048940 0.000000 8 H 2.209478 1.829773 0.000000 9 C 5.599162 5.118174 5.899297 0.000000 10 H 5.459654 5.426267 6.151043 1.081231 0.000000 11 C 5.706988 4.489595 5.582017 1.342428 2.196693 12 H 5.641685 4.105774 5.476012 2.196171 2.722053 13 H 4.123518 2.467793 3.084927 3.569349 4.264126 14 H 3.079121 3.862246 4.066425 2.698833 2.440136 15 C 3.573892 3.425735 2.735828 4.578600 5.085761 16 H 4.560010 4.302952 3.804186 4.413428 5.049577 17 H 3.480898 3.822064 2.601619 5.582427 5.998489 18 C 2.756662 4.203819 3.490542 4.171335 4.206076 19 H 3.821625 5.075281 4.485349 3.927110 3.990160 20 H 2.610701 4.510352 3.362854 5.253819 5.273422 21 C 6.270082 5.893321 6.394068 1.495543 2.267866 22 C 6.457082 4.980863 5.925103 2.294984 3.359338 23 O 6.745540 5.801925 6.403261 2.329720 3.351479 24 O 6.693317 6.763912 7.023084 2.430519 2.826825 25 O 7.058953 5.127726 6.175152 3.458193 4.499349 11 12 13 14 15 11 C 0.000000 12 H 1.082639 0.000000 13 H 2.958832 3.142869 0.000000 14 H 3.266056 3.550535 3.291757 0.000000 15 C 4.527755 4.957898 2.128134 3.436479 0.000000 16 H 4.437063 5.062625 2.441813 3.829403 1.086919 17 H 5.584101 5.965370 3.084090 4.100301 1.086048 18 C 4.681661 5.149337 3.454765 2.122418 2.234656 19 H 4.651575 5.314132 3.867251 2.453083 2.674486 20 H 5.705046 6.116384 4.102645 3.077699 2.480275 21 C 2.294659 3.360696 3.862988 3.469498 4.458396 22 C 1.491522 2.264947 2.898231 4.228608 4.404480 23 O 2.329904 3.354520 3.505891 4.295416 4.374350 24 O 3.453764 4.495442 4.755036 3.893992 4.890672 25 O 2.435419 2.835615 3.128390 5.189109 4.809122 16 17 18 19 20 16 H 0.000000 17 H 1.829752 0.000000 18 C 2.680761 2.482406 0.000000 19 H 2.679732 3.040806 1.087300 0.000000 20 H 3.062619 2.227314 1.086626 1.828488 0.000000 21 C 3.951705 5.450378 4.255485 3.696082 5.292554 22 C 4.030295 5.487585 5.098129 4.936604 6.056874 23 O 3.735909 5.415188 4.849092 4.402213 5.810265 24 O 4.285622 5.763422 4.368463 3.562664 5.339950 25 O 4.440486 5.849901 5.908817 5.838666 6.779325 21 22 23 24 25 21 C 0.000000 22 C 2.261511 0.000000 23 O 1.387037 1.394875 0.000000 24 O 1.194968 3.404443 2.274684 0.000000 25 O 3.401433 1.196024 2.276316 4.488566 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.028997 -0.375287 -1.254655 2 6 0 -2.071135 -1.199280 -0.672915 3 6 0 -1.662265 1.294330 0.683655 4 6 0 -2.722300 1.564899 -0.182678 5 1 0 -2.920595 -0.072283 -2.293236 6 1 0 -4.054218 -0.407909 -0.896858 7 1 0 -2.595401 2.267328 -1.001716 8 1 0 -3.737415 1.486235 0.195684 9 6 0 1.522852 -0.761901 -1.245559 10 1 0 1.188133 -1.502835 -1.958329 11 6 0 1.549104 0.576337 -1.348243 12 1 0 1.201880 1.212233 -2.152718 13 1 0 -0.657701 1.566199 0.356126 14 1 0 -1.121939 -1.297314 -1.199650 15 6 0 -1.763690 0.377333 1.731749 16 1 0 -0.887754 0.155348 2.335778 17 1 0 -2.712553 0.255416 2.245846 18 6 0 -2.097491 -1.558818 0.667051 19 1 0 -1.305288 -2.176492 1.083120 20 1 0 -3.057779 -1.661308 1.165146 21 6 0 2.096196 -1.129304 0.085960 22 6 0 2.168808 1.122832 -0.106491 23 8 0 2.479015 0.043192 0.720446 24 8 0 2.220874 -2.212156 0.575690 25 8 0 2.389377 2.257532 0.200560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0516252 0.4894031 0.4213435 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.9851846393 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006736 0.002307 0.001260 Ang= -0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831645176 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.000840241 0.002277204 -0.001126265 2 6 -0.001954049 -0.003082808 -0.001901267 3 6 -0.001875860 -0.000551172 0.003129832 4 6 0.003611751 0.000279133 0.001388633 5 1 -0.000125726 -0.000630064 0.000495106 6 1 0.000399595 -0.000055011 0.000052093 7 1 0.000194094 -0.000147360 -0.000382303 8 1 -0.000581201 0.001114521 -0.000036345 9 6 -0.001675291 0.009528788 -0.003551539 10 1 -0.000223494 -0.000560100 0.001249264 11 6 0.004572204 -0.006135658 0.001645390 12 1 0.000836093 0.000719585 -0.000502954 13 1 -0.000935388 -0.000165347 0.000017908 14 1 0.000127282 0.000171299 0.000348838 15 6 -0.001026005 -0.001047671 -0.004021328 16 1 -0.000209669 0.000296360 0.000442269 17 1 -0.000394248 -0.000288074 -0.000243607 18 6 0.002563534 0.001589450 0.003892448 19 1 -0.000294101 0.000097197 -0.000370973 20 1 0.000053893 -0.000183487 -0.000088308 21 6 -0.006504667 -0.003808254 -0.004736564 22 6 -0.001869212 -0.003698322 0.000087216 23 8 0.000705129 0.002629589 0.000902589 24 8 0.005582795 -0.001322106 0.003369530 25 8 -0.000137217 0.002972310 -0.000059665 ------------------------------------------------------------------- Cartesian Forces: Max 0.009528788 RMS 0.002390457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006273695 RMS 0.000954455 Search for a saddle point. Step number 70 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01783 0.00021 0.00291 0.00623 0.00844 Eigenvalues --- 0.01071 0.01234 0.01461 0.01796 0.02071 Eigenvalues --- 0.02386 0.02786 0.03009 0.03234 0.03359 Eigenvalues --- 0.03559 0.03983 0.04114 0.04343 0.04446 Eigenvalues --- 0.04670 0.05049 0.05176 0.05358 0.05411 Eigenvalues --- 0.05745 0.05817 0.06348 0.06507 0.06523 Eigenvalues --- 0.07030 0.07267 0.07973 0.09292 0.09887 Eigenvalues --- 0.10161 0.10526 0.10912 0.13100 0.14583 Eigenvalues --- 0.15624 0.17020 0.17766 0.20870 0.21359 Eigenvalues --- 0.23643 0.25386 0.25925 0.26806 0.28035 Eigenvalues --- 0.28154 0.28345 0.28721 0.28934 0.29001 Eigenvalues --- 0.29136 0.29331 0.29369 0.29466 0.29597 Eigenvalues --- 0.30777 0.32155 0.34047 0.39155 0.42589 Eigenvalues --- 0.44052 0.64686 0.80236 4.55321 Eigenvectors required to have negative eigenvalues: R2 R21 D45 D39 D21 1 0.48138 -0.23683 -0.23621 -0.18993 0.18350 D19 D42 D20 D9 D24 1 0.18054 -0.17582 0.16983 0.15998 0.14496 RFO step: Lambda0=1.761058423D-05 Lambda=-1.14292610D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.670 Iteration 1 RMS(Cart)= 0.04801504 RMS(Int)= 0.00077465 Iteration 2 RMS(Cart)= 0.00098003 RMS(Int)= 0.00022636 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00022636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62861 0.00040 0.00000 -0.00772 -0.00776 2.62086 R2 4.22873 -0.00029 0.00000 0.10656 0.10655 4.33529 R3 2.05469 -0.00025 0.00000 -0.00184 -0.00184 2.05285 R4 2.05291 -0.00016 0.00000 -0.00182 -0.00182 2.05109 R5 6.92681 0.00109 0.00000 0.15400 0.15399 7.08080 R6 2.05974 -0.00024 0.00000 -0.00038 -0.00038 2.05936 R7 2.62221 0.00325 0.00000 0.01704 0.01732 2.63953 R8 2.63711 -0.00339 0.00000 -0.02789 -0.02785 2.60926 R9 7.30838 0.00115 0.00000 0.20107 0.20100 7.50938 R10 2.06174 -0.00047 0.00000 -0.00020 -0.00020 2.06154 R11 2.63864 -0.00283 0.00000 -0.01300 -0.01323 2.62540 R12 2.05306 0.00016 0.00000 0.00019 0.00019 2.05325 R13 2.05260 0.00003 0.00000 -0.00075 -0.00075 2.05185 R14 2.04323 0.00034 0.00000 0.00258 0.00258 2.04581 R15 2.53682 -0.00581 0.00000 -0.00226 -0.00225 2.53457 R16 2.82617 -0.00158 0.00000 -0.01648 -0.01653 2.80963 R17 2.04589 -0.00044 0.00000 -0.00167 -0.00167 2.04422 R18 2.81857 -0.00083 0.00000 -0.00634 -0.00631 2.81226 R19 2.05398 -0.00009 0.00000 -0.00030 -0.00030 2.05367 R20 2.05233 -0.00002 0.00000 0.00082 0.00082 2.05315 R21 4.22289 -0.00059 0.00000 0.04573 0.04581 4.26870 R22 2.05470 -0.00029 0.00000 -0.00210 -0.00210 2.05260 R23 2.05343 -0.00007 0.00000 -0.00043 -0.00043 2.05300 R24 2.62112 0.00180 0.00000 0.01931 0.01931 2.64043 R25 2.25816 0.00627 0.00000 0.01264 0.01264 2.27081 R26 2.63593 -0.00020 0.00000 0.00030 0.00035 2.63628 R27 2.26016 0.00289 0.00000 0.00611 0.00611 2.26627 A1 1.79146 -0.00034 0.00000 -0.01949 -0.02005 1.77141 A2 2.08967 0.00014 0.00000 0.00733 0.00708 2.09676 A3 2.08787 -0.00021 0.00000 0.01007 0.00961 2.09748 A4 1.77450 0.00030 0.00000 -0.00283 -0.00249 1.77200 A5 1.56840 0.00029 0.00000 -0.02149 -0.02109 1.54731 A6 2.00100 -0.00005 0.00000 0.00370 0.00334 2.00434 A7 2.14023 -0.00010 0.00000 0.02158 0.02067 2.16090 A8 2.03851 -0.00005 0.00000 0.00678 0.00722 2.04574 A9 2.14631 -0.00009 0.00000 0.01079 0.01084 2.15714 A10 0.40623 0.00018 0.00000 -0.02301 -0.02281 0.38342 A11 1.77256 -0.00016 0.00000 -0.00870 -0.00870 1.76387 A12 2.04868 0.00002 0.00000 -0.01529 -0.01581 2.03287 A13 1.91833 0.00055 0.00000 0.04521 0.04551 1.96384 A14 2.05413 0.00017 0.00000 0.00828 0.00825 2.06237 A15 2.13903 0.00028 0.00000 0.00353 0.00310 2.14213 A16 0.50325 0.00014 0.00000 0.00111 0.00178 0.50503 A17 1.91002 -0.00081 0.00000 -0.02590 -0.02621 1.88382 A18 2.04414 -0.00042 0.00000 -0.00201 -0.00212 2.04202 A19 1.80637 0.00041 0.00000 -0.02024 -0.02070 1.78567 A20 1.78794 -0.00049 0.00000 -0.02036 -0.01997 1.76797 A21 1.54678 0.00058 0.00000 -0.00848 -0.00822 1.53857 A22 2.09977 -0.00013 0.00000 0.01206 0.01160 2.11136 A23 2.07101 -0.00006 0.00000 0.00751 0.00706 2.07807 A24 2.00269 -0.00004 0.00000 0.00477 0.00431 2.00699 A25 1.28459 0.00000 0.00000 -0.01035 -0.00998 1.27461 A26 1.72144 0.00006 0.00000 -0.01462 -0.01477 1.70667 A27 1.77980 -0.00070 0.00000 0.01631 0.01612 1.79592 A28 2.26368 -0.00028 0.00000 0.00112 0.00082 2.26450 A29 2.13797 -0.00103 0.00000 -0.00928 -0.00921 2.12876 A30 1.88126 0.00131 0.00000 0.00840 0.00858 1.88984 A31 1.69980 0.00057 0.00000 -0.01299 -0.01322 1.68658 A32 1.58584 0.00005 0.00000 0.01579 0.01564 1.60148 A33 1.40967 -0.00079 0.00000 -0.00962 -0.00925 1.40043 A34 2.26022 -0.00001 0.00000 0.00548 0.00556 2.26577 A35 1.88567 0.00081 0.00000 0.00037 0.00023 1.88590 A36 2.13729 -0.00080 0.00000 -0.00585 -0.00579 2.13150 A37 2.08602 -0.00005 0.00000 0.00519 0.00538 2.09140 A38 2.08576 -0.00033 0.00000 0.00175 0.00162 2.08737 A39 1.79489 0.00137 0.00000 -0.00414 -0.00472 1.79017 A40 2.00215 0.00017 0.00000 -0.00041 -0.00050 2.00165 A41 1.78053 -0.00051 0.00000 -0.00323 -0.00308 1.77745 A42 1.56856 -0.00052 0.00000 -0.00644 -0.00610 1.56246 A43 1.80571 -0.00151 0.00000 -0.01532 -0.01522 1.79048 A44 2.09772 0.00012 0.00000 0.00143 0.00112 2.09884 A45 2.07587 0.00003 0.00000 -0.00326 -0.00314 2.07273 A46 1.77322 0.00068 0.00000 -0.00876 -0.00885 1.76437 A47 1.56613 0.00064 0.00000 0.00815 0.00808 1.57421 A48 1.99863 -0.00001 0.00000 0.01056 0.01058 2.00920 A49 1.88117 -0.00061 0.00000 -0.00630 -0.00640 1.87477 A50 2.24913 0.00279 0.00000 0.02189 0.02194 2.27107 A51 2.15286 -0.00218 0.00000 -0.01561 -0.01556 2.13730 A52 1.87797 -0.00010 0.00000 -0.00091 -0.00089 1.87708 A53 2.26266 0.00084 0.00000 0.00215 0.00214 2.26480 A54 2.14255 -0.00074 0.00000 -0.00124 -0.00125 2.14130 A55 1.89834 -0.00140 0.00000 -0.00129 -0.00130 1.89704 D1 -1.22180 0.00038 0.00000 -0.03893 -0.03906 -1.26087 D2 -1.67598 0.00017 0.00000 -0.01079 -0.01070 -1.68669 D3 1.12294 -0.00022 0.00000 -0.00623 -0.00616 1.11678 D4 0.72461 0.00058 0.00000 -0.05271 -0.05299 0.67163 D5 0.27043 0.00037 0.00000 -0.02457 -0.02463 0.24581 D6 3.06936 -0.00002 0.00000 -0.02001 -0.02009 3.04927 D7 -2.91766 0.00030 0.00000 -0.00467 -0.00464 -2.92231 D8 2.91134 0.00009 0.00000 0.02347 0.02372 2.93506 D9 -0.57292 -0.00029 0.00000 0.02803 0.02826 -0.54466 D10 0.01802 0.00011 0.00000 0.05021 0.04989 0.06792 D11 2.21297 -0.00007 0.00000 0.04546 0.04538 2.25835 D12 -2.06213 -0.00002 0.00000 0.04682 0.04664 -2.01549 D13 -2.15357 -0.00003 0.00000 0.05119 0.05105 -2.10252 D14 0.04139 -0.00022 0.00000 0.04643 0.04653 0.08792 D15 2.04947 -0.00016 0.00000 0.04780 0.04780 2.09726 D16 2.11945 -0.00008 0.00000 0.05254 0.05249 2.17195 D17 -1.96878 -0.00026 0.00000 0.04779 0.04797 -1.92081 D18 0.03930 -0.00021 0.00000 0.04915 0.04924 0.08854 D19 -1.65664 -0.00037 0.00000 -0.03526 -0.03534 -1.69198 D20 0.59416 -0.00068 0.00000 -0.02991 -0.02992 0.56424 D21 2.52047 0.00055 0.00000 -0.02129 -0.02137 2.49911 D22 -0.21975 -0.00010 0.00000 -0.09145 -0.09162 -0.31137 D23 2.03105 -0.00041 0.00000 -0.08610 -0.08621 1.94484 D24 -2.32582 0.00082 0.00000 -0.07748 -0.07765 -2.40347 D25 2.14402 0.00010 0.00000 -0.06681 -0.06688 2.07713 D26 -1.88836 -0.00021 0.00000 -0.06146 -0.06147 -1.94984 D27 0.03795 0.00102 0.00000 -0.05284 -0.05291 -0.01497 D28 -1.14391 0.00034 0.00000 -0.03797 -0.03779 -1.18170 D29 -3.10277 0.00052 0.00000 -0.01653 -0.01631 -3.11908 D30 0.55407 0.00022 0.00000 -0.03834 -0.03810 0.51597 D31 1.33558 -0.00014 0.00000 -0.00091 -0.00139 1.33419 D32 -0.62329 0.00004 0.00000 0.02054 0.02010 -0.60319 D33 3.03356 -0.00025 0.00000 -0.00128 -0.00170 3.03186 D34 1.65316 -0.00006 0.00000 -0.02932 -0.02911 1.62405 D35 -0.30571 0.00012 0.00000 -0.00787 -0.00763 -0.31333 D36 -2.93205 -0.00018 0.00000 -0.02969 -0.02942 -2.96147 D37 1.14415 -0.00059 0.00000 -0.04033 -0.04003 1.10412 D38 -0.83482 -0.00020 0.00000 -0.00573 -0.00531 -0.84014 D39 2.81818 0.00032 0.00000 -0.05971 -0.05961 2.75857 D40 1.67548 -0.00023 0.00000 -0.02157 -0.02162 1.65386 D41 -0.30349 0.00016 0.00000 0.01304 0.01310 -0.29040 D42 -2.93367 0.00068 0.00000 -0.04094 -0.04120 -2.97487 D43 -1.13579 -0.00024 0.00000 -0.05542 -0.05547 -1.19126 D44 -3.11477 0.00014 0.00000 -0.02082 -0.02075 -3.13552 D45 0.53824 0.00066 0.00000 -0.07480 -0.07505 0.46319 D46 -1.76736 -0.00014 0.00000 -0.04754 -0.04722 -1.81458 D47 0.50243 -0.00007 0.00000 -0.04077 -0.04052 0.46191 D48 2.64525 -0.00082 0.00000 -0.04878 -0.04855 2.59670 D49 2.56934 0.00054 0.00000 0.01727 0.01733 2.58667 D50 -1.44406 0.00061 0.00000 0.02404 0.02403 -1.42003 D51 0.69877 -0.00014 0.00000 0.01603 0.01599 0.71476 D52 0.62877 0.00001 0.00000 -0.02507 -0.02527 0.60350 D53 2.89856 0.00008 0.00000 -0.01829 -0.01857 2.87999 D54 -1.24180 -0.00067 0.00000 -0.02631 -0.02660 -1.26841 D55 3.07080 0.00053 0.00000 0.01646 0.01628 3.08708 D56 -0.58129 0.00012 0.00000 0.03053 0.03049 -0.55080 D57 1.11619 0.00023 0.00000 0.02093 0.02091 1.13710 D58 0.78740 0.00031 0.00000 -0.02806 -0.02797 0.75943 D59 -2.86469 -0.00010 0.00000 -0.01399 -0.01376 -2.87844 D60 -1.16720 0.00001 0.00000 -0.02359 -0.02334 -1.19055 D61 0.25775 0.00041 0.00000 -0.01903 -0.01902 0.23873 D62 2.88885 0.00000 0.00000 -0.00497 -0.00482 2.88404 D63 -1.69685 0.00011 0.00000 -0.01457 -0.01440 -1.71126 D64 0.42461 -0.00005 0.00000 0.01952 0.01885 0.44347 D65 -1.27312 -0.00059 0.00000 0.00844 0.00818 -1.26494 D66 1.86718 -0.00064 0.00000 0.00535 0.00499 1.87217 D67 1.74778 0.00002 0.00000 -0.00596 -0.00633 1.74145 D68 0.05005 -0.00053 0.00000 -0.01704 -0.01701 0.03304 D69 -3.09284 -0.00057 0.00000 -0.02013 -0.02019 -3.11304 D70 -1.41864 0.00037 0.00000 0.00534 0.00497 -1.41367 D71 -3.11637 -0.00018 0.00000 -0.00574 -0.00571 -3.12208 D72 0.02392 -0.00022 0.00000 -0.00883 -0.00889 0.01503 D73 -1.82766 0.00006 0.00000 0.01710 0.01716 -1.81051 D74 1.30504 -0.00015 0.00000 0.01498 0.01505 1.32008 D75 3.09330 0.00057 0.00000 0.02028 0.02019 3.11349 D76 -0.05718 0.00036 0.00000 0.01816 0.01808 -0.03910 D77 -0.02565 0.00024 0.00000 0.00982 0.00980 -0.01584 D78 3.10706 0.00003 0.00000 0.00770 0.00769 3.11475 D79 1.64036 0.00040 0.00000 -0.01146 -0.01159 1.62877 D80 -1.49767 0.00016 0.00000 -0.01165 -0.01174 -1.50941 D81 -0.01467 0.00016 0.00000 0.00538 0.00538 -0.00929 D82 3.13048 -0.00008 0.00000 0.00519 0.00523 3.13571 D83 3.12574 0.00012 0.00000 0.00257 0.00250 3.12824 D84 -0.01230 -0.00012 0.00000 0.00237 0.00235 -0.00994 D85 0.01501 0.00020 0.00000 0.03364 0.03379 0.04880 D86 2.20083 0.00000 0.00000 0.02495 0.02509 2.22592 D87 -2.07526 0.00019 0.00000 0.03680 0.03689 -2.03837 D88 -2.15646 -0.00009 0.00000 0.03098 0.03108 -2.12539 D89 0.02935 -0.00029 0.00000 0.02229 0.02238 0.05173 D90 2.03645 -0.00010 0.00000 0.03414 0.03418 2.07063 D91 2.11475 -0.00010 0.00000 0.03322 0.03329 2.14805 D92 -1.98261 -0.00030 0.00000 0.02453 0.02460 -1.95802 D93 0.02448 -0.00011 0.00000 0.03639 0.03639 0.06087 D94 0.01609 -0.00017 0.00000 -0.00638 -0.00634 0.00975 D95 -3.11721 0.00000 0.00000 -0.00464 -0.00466 -3.12188 D96 -0.00190 0.00000 0.00000 0.00103 0.00100 -0.00090 D97 3.13643 0.00022 0.00000 0.00122 0.00114 3.13758 Item Value Threshold Converged? Maximum Force 0.006274 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.195841 0.001800 NO RMS Displacement 0.048352 0.001200 NO Predicted change in Energy=-6.171414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723716 -1.456397 0.305056 2 6 0 -0.340116 -1.526849 0.369641 3 6 0 -0.797788 1.283118 0.702669 4 6 0 -2.083760 0.783687 0.644831 5 1 0 -2.234481 -1.617476 -0.640072 6 1 0 -2.322171 -1.660298 1.187297 7 1 0 -2.739462 1.022601 -0.187955 8 1 0 -2.591616 0.526004 1.569294 9 6 0 1.940847 -0.227268 -2.303990 10 1 0 1.822897 -1.289261 -2.477987 11 6 0 1.178179 0.798300 -2.710768 12 1 0 0.258929 0.794465 -3.280996 13 1 0 -0.359673 1.684588 -0.212198 14 1 0 0.204307 -1.510343 -0.574248 15 6 0 0.073539 0.995757 1.745921 16 1 0 1.092425 1.372812 1.718665 17 1 0 -0.321382 0.827210 2.743955 18 6 0 0.396167 -1.228383 1.518465 19 1 0 1.480930 -1.281609 1.502455 20 1 0 -0.059578 -1.397613 2.490022 21 6 0 3.084009 0.320995 -1.527365 22 6 0 1.807210 2.059165 -2.231982 23 8 0 2.957218 1.712475 -1.522420 24 8 0 3.982905 -0.246674 -0.967257 25 8 0 1.455954 3.196165 -2.380523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386897 0.000000 3 C 2.918969 2.866407 0.000000 4 C 2.294135 2.907680 1.380761 0.000000 5 H 1.086322 2.148570 3.504353 2.727504 0.000000 6 H 1.085391 2.148235 3.349971 2.514791 1.829973 7 H 2.724009 3.545062 2.152017 1.086535 2.725697 8 H 2.506284 3.274542 2.131215 1.085794 3.098927 9 C 4.663357 3.746999 4.338362 5.090681 4.704749 10 H 4.511289 3.583861 4.858158 5.413970 4.466315 11 C 4.753929 4.147343 3.973794 4.679797 4.665833 12 H 4.675150 4.367437 4.150303 4.571698 4.359935 13 H 3.463228 3.263778 1.090918 2.125699 3.821205 14 H 2.119755 1.089769 3.230811 3.461789 2.442027 15 C 3.364413 2.903239 1.389304 2.431319 4.224797 16 H 4.234781 3.504294 2.147836 3.404165 5.057052 17 H 3.623483 3.343548 2.145149 2.741202 4.592176 18 C 2.453213 1.396779 2.898050 3.310846 3.425053 19 H 3.425504 2.158616 3.522789 4.208086 4.302036 20 H 2.747160 2.142760 3.305436 3.501445 3.817857 21 C 5.443447 4.328717 4.578983 5.624799 5.729860 22 C 5.591348 4.923307 4.000055 5.004253 5.690969 23 O 5.940754 4.994550 4.385823 5.565167 6.230638 24 O 5.970573 4.702623 5.289986 6.361203 6.375111 25 O 6.242514 5.752924 4.271437 5.244273 6.310280 6 7 8 9 10 6 H 0.000000 7 H 3.043582 0.000000 8 H 2.235718 1.832045 0.000000 9 C 5.693503 5.286309 6.009406 0.000000 10 H 5.545589 5.603933 6.258082 1.082597 0.000000 11 C 5.787233 4.665062 5.710028 1.341238 2.197216 12 H 5.714331 4.313849 5.632316 2.197118 2.726304 13 H 4.122893 2.470265 3.081817 3.650093 4.329109 14 H 3.083605 3.902666 4.069234 2.766560 2.508571 15 C 3.620237 3.413733 2.711995 4.624328 5.111062 16 H 4.597998 4.294322 3.783062 4.411556 5.023157 17 H 3.551625 3.805441 2.573813 5.631283 6.028769 18 C 2.772289 4.220304 3.465155 4.242574 4.243924 19 H 3.834881 5.096918 4.456183 3.976454 3.995112 20 H 2.624009 4.495639 3.310477 5.324844 5.313809 21 C 6.365666 6.016567 6.468697 1.486795 2.255440 22 C 6.525156 5.091634 6.012483 2.291466 3.357487 23 O 6.825695 5.891425 6.461886 2.325180 3.348165 24 O 6.811346 6.885389 7.089108 2.440745 2.834595 25 O 7.112581 5.208959 6.254090 3.458450 4.501466 11 12 13 14 15 11 C 0.000000 12 H 1.081755 0.000000 13 H 3.064857 3.254613 0.000000 14 H 3.292867 3.555504 3.264466 0.000000 15 C 4.595791 5.034360 2.120469 3.417722 0.000000 16 H 4.467358 5.101549 2.435985 3.789300 1.086758 17 H 5.657165 6.052921 3.078213 4.092795 1.086481 18 C 4.754514 5.210142 3.471583 2.120321 2.258899 19 H 4.708389 5.355817 3.889239 2.448425 2.688200 20 H 5.779472 6.181529 4.109989 3.077678 2.509906 21 C 2.293567 3.358641 3.930394 3.543291 4.498070 22 C 1.488185 2.257669 2.985837 4.249561 4.467680 23 O 2.326557 3.349044 3.566403 4.343283 4.417165 24 O 3.463855 4.506146 4.812263 4.003639 4.918141 25 O 2.436386 2.830527 3.206713 5.194273 4.876517 16 17 18 19 20 16 H 0.000000 17 H 1.829686 0.000000 18 C 2.700199 2.498432 0.000000 19 H 2.691400 3.039205 1.086187 0.000000 20 H 3.097961 2.254520 1.086400 1.833552 0.000000 21 C 3.950878 5.486084 4.347661 3.783915 5.382858 22 C 4.073034 5.550546 5.183133 5.021280 6.142600 23 O 3.754658 5.452968 4.945161 4.504868 5.905371 24 O 4.265183 5.783875 4.472948 3.664758 5.442345 25 O 4.501123 5.918712 5.991819 5.926939 6.864536 21 22 23 24 25 21 C 0.000000 22 C 2.268906 0.000000 23 O 1.397253 1.395059 0.000000 24 O 1.201658 3.413219 2.280022 0.000000 25 O 3.412484 1.199257 2.278481 4.498438 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.062636 -0.354508 -1.300891 2 6 0 -2.108881 -1.178342 -0.721985 3 6 0 -1.712904 1.271242 0.712947 4 6 0 -2.787515 1.579213 -0.097526 5 1 0 -2.929982 0.002226 -2.318358 6 1 0 -4.092721 -0.389457 -0.960630 7 1 0 -2.695576 2.313653 -0.892952 8 1 0 -3.793952 1.442106 0.286186 9 6 0 1.581229 -0.774862 -1.232183 10 1 0 1.246635 -1.531767 -1.930150 11 6 0 1.602105 0.560133 -1.359751 12 1 0 1.264559 1.183276 -2.177033 13 1 0 -0.715782 1.560536 0.378046 14 1 0 -1.143855 -1.252033 -1.222875 15 6 0 -1.787502 0.333702 1.735501 16 1 0 -0.898886 0.090786 2.312040 17 1 0 -2.725228 0.191027 2.265364 18 6 0 -2.151450 -1.591640 0.611568 19 1 0 -1.363483 -2.221151 1.014838 20 1 0 -3.118329 -1.695923 1.095855 21 6 0 2.140714 -1.124830 0.100129 22 6 0 2.196706 1.132541 -0.121407 23 8 0 2.504986 0.069315 0.727537 24 8 0 2.280294 -2.197244 0.623988 25 8 0 2.403145 2.276781 0.172382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0446248 0.4735165 0.4101302 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.0859516790 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003824 0.001542 -0.002041 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831697887 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574040 0.001546297 -0.000352468 2 6 0.002081287 -0.001532859 0.002686719 3 6 0.001074168 0.005096847 -0.001328718 4 6 -0.004855831 -0.001596834 -0.000863728 5 1 -0.000061607 -0.000798462 -0.000056316 6 1 0.000306977 0.000073816 0.000627349 7 1 0.000477278 -0.000336024 -0.000327270 8 1 -0.000663897 0.000820620 0.000206013 9 6 -0.003116316 0.002443526 -0.004210956 10 1 -0.000496859 0.000350279 0.000516929 11 6 0.003481081 -0.004921091 0.001447236 12 1 0.000197121 -0.000169972 -0.000664502 13 1 -0.001276539 -0.000102844 -0.000579392 14 1 -0.000554255 -0.000283382 -0.000612407 15 6 0.004766182 -0.006313246 0.002780496 16 1 -0.000188454 0.000324009 0.000338997 17 1 -0.000275402 -0.000096491 -0.000392512 18 6 -0.003024917 0.003686109 -0.001162360 19 1 0.000059034 -0.000162954 -0.000156747 20 1 0.000643040 -0.000485029 0.000286310 21 6 0.004880445 0.001166757 0.003803316 22 6 0.000544232 0.001719162 0.001356425 23 8 -0.000021500 -0.000983689 -0.000070506 24 8 -0.005152013 0.002538322 -0.003545920 25 8 0.000602705 -0.001982868 0.000274011 ------------------------------------------------------------------- Cartesian Forces: Max 0.006313246 RMS 0.002136354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006707840 RMS 0.000978293 Search for a saddle point. Step number 71 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01829 -0.00053 0.00291 0.00619 0.00833 Eigenvalues --- 0.01086 0.01230 0.01468 0.01787 0.02065 Eigenvalues --- 0.02391 0.02778 0.03018 0.03215 0.03360 Eigenvalues --- 0.03562 0.03990 0.04106 0.04335 0.04434 Eigenvalues --- 0.04676 0.05037 0.05141 0.05336 0.05384 Eigenvalues --- 0.05751 0.05793 0.06341 0.06476 0.06501 Eigenvalues --- 0.06993 0.07237 0.07958 0.09263 0.09884 Eigenvalues --- 0.10116 0.10511 0.10893 0.13069 0.14502 Eigenvalues --- 0.15705 0.16808 0.17749 0.20818 0.21354 Eigenvalues --- 0.23634 0.25414 0.26132 0.26794 0.28035 Eigenvalues --- 0.28155 0.28352 0.28720 0.28930 0.28998 Eigenvalues --- 0.29126 0.29332 0.29369 0.29464 0.29611 Eigenvalues --- 0.30749 0.32178 0.33992 0.39083 0.42598 Eigenvalues --- 0.44054 0.65009 0.80238 4.54501 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 0.50354 -0.25302 -0.22220 -0.20325 -0.18648 D21 D19 D9 D20 A21 1 0.17416 0.16984 0.16886 0.16160 -0.14427 RFO step: Lambda0=3.664819927D-05 Lambda=-9.35849968D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.04564967 RMS(Int)= 0.00219090 Iteration 2 RMS(Cart)= 0.00368208 RMS(Int)= 0.00020686 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00020685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62086 0.00020 0.00000 0.00178 0.00172 2.62257 R2 4.33529 0.00028 0.00000 0.04509 0.04521 4.38049 R3 2.05285 0.00020 0.00000 0.00081 0.00081 2.05366 R4 2.05109 0.00033 0.00000 0.00159 0.00159 2.05268 R5 7.08080 0.00093 0.00000 0.15707 0.15717 7.23797 R6 2.05936 0.00025 0.00000 0.00169 0.00169 2.06106 R7 2.63953 -0.00166 0.00000 -0.01655 -0.01648 2.62305 R8 2.60926 0.00429 0.00000 0.02534 0.02543 2.63469 R9 7.50938 0.00062 0.00000 0.23052 0.23036 7.73975 R10 2.06154 -0.00007 0.00000 0.00066 0.00066 2.06220 R11 2.62540 0.00500 0.00000 0.02197 0.02188 2.64728 R12 2.05325 -0.00011 0.00000 -0.00175 -0.00175 2.05150 R13 2.05185 0.00029 0.00000 0.00092 0.00092 2.05278 R14 2.04581 -0.00037 0.00000 -0.00077 -0.00077 2.04504 R15 2.53457 -0.00539 0.00000 -0.00057 -0.00041 2.53417 R16 2.80963 0.00140 0.00000 0.00743 0.00738 2.81702 R17 2.04422 0.00019 0.00000 0.00119 0.00119 2.04541 R18 2.81226 0.00124 0.00000 0.00467 0.00476 2.81702 R19 2.05367 -0.00007 0.00000 -0.00088 -0.00088 2.05280 R20 2.05315 -0.00025 0.00000 -0.00177 -0.00177 2.05138 R21 4.26870 -0.00284 0.00000 0.04393 0.04387 4.31257 R22 2.05260 0.00007 0.00000 0.00141 0.00141 2.05401 R23 2.05300 0.00006 0.00000 0.00109 0.00109 2.05409 R24 2.64043 -0.00224 0.00000 -0.00945 -0.00955 2.63088 R25 2.27081 -0.00671 0.00000 -0.00957 -0.00957 2.26124 R26 2.63628 -0.00131 0.00000 0.00008 0.00006 2.63634 R27 2.26627 -0.00209 0.00000 -0.00573 -0.00573 2.26054 A1 1.77141 0.00112 0.00000 -0.00385 -0.00418 1.76724 A2 2.09676 -0.00032 0.00000 -0.00432 -0.00435 2.09241 A3 2.09748 -0.00019 0.00000 0.00755 0.00752 2.10499 A4 1.77200 -0.00021 0.00000 -0.00121 -0.00108 1.77093 A5 1.54731 -0.00038 0.00000 -0.01263 -0.01246 1.53485 A6 2.00434 0.00026 0.00000 0.00478 0.00469 2.00903 A7 2.16090 -0.00050 0.00000 0.01410 0.01397 2.17487 A8 2.04574 -0.00067 0.00000 -0.00746 -0.00754 2.03820 A9 2.15714 0.00011 0.00000 -0.00012 -0.00046 2.15668 A10 0.38342 0.00044 0.00000 0.00098 0.00144 0.38486 A11 1.76387 0.00026 0.00000 0.00760 0.00738 1.77125 A12 2.03287 0.00059 0.00000 0.01629 0.01626 2.04913 A13 1.96384 0.00033 0.00000 0.02154 0.02193 1.98577 A14 2.06237 0.00006 0.00000 -0.01165 -0.01245 2.04992 A15 2.14213 -0.00009 0.00000 0.00320 0.00332 2.14544 A16 0.50503 0.00024 0.00000 0.01668 0.01780 0.52283 A17 1.88382 -0.00078 0.00000 -0.02369 -0.02417 1.85964 A18 2.04202 -0.00011 0.00000 0.01267 0.01319 2.05521 A19 1.78567 -0.00157 0.00000 -0.01467 -0.01484 1.77083 A20 1.76797 0.00083 0.00000 -0.01192 -0.01200 1.75597 A21 1.53857 0.00067 0.00000 0.00363 0.00376 1.54232 A22 2.11136 0.00019 0.00000 0.00118 0.00101 2.11237 A23 2.07807 0.00000 0.00000 -0.00181 -0.00190 2.07617 A24 2.00699 -0.00012 0.00000 0.01146 0.01142 2.01841 A25 1.27461 -0.00008 0.00000 0.00491 0.00525 1.27986 A26 1.70667 0.00057 0.00000 -0.00839 -0.00840 1.69828 A27 1.79592 -0.00057 0.00000 -0.00206 -0.00251 1.79341 A28 2.26450 0.00018 0.00000 0.00332 0.00321 2.26771 A29 2.12876 0.00015 0.00000 -0.00104 -0.00112 2.12764 A30 1.88984 -0.00033 0.00000 -0.00220 -0.00203 1.88782 A31 1.68658 0.00036 0.00000 -0.01939 -0.01964 1.66694 A32 1.60148 0.00003 0.00000 0.02711 0.02688 1.62837 A33 1.40043 -0.00047 0.00000 -0.02661 -0.02616 1.37427 A34 2.26577 -0.00010 0.00000 0.00215 0.00224 2.26802 A35 1.88590 0.00013 0.00000 -0.00182 -0.00213 1.88378 A36 2.13150 -0.00003 0.00000 -0.00039 -0.00026 2.13124 A37 2.09140 0.00006 0.00000 -0.00272 -0.00263 2.08877 A38 2.08737 -0.00014 0.00000 0.00146 0.00141 2.08878 A39 1.79017 -0.00022 0.00000 -0.00936 -0.00985 1.78032 A40 2.00165 0.00003 0.00000 0.00687 0.00682 2.00847 A41 1.77745 0.00012 0.00000 0.00280 0.00284 1.78029 A42 1.56246 0.00020 0.00000 -0.00420 -0.00387 1.55860 A43 1.79048 0.00108 0.00000 -0.00683 -0.00710 1.78338 A44 2.09884 -0.00034 0.00000 0.00449 0.00440 2.10324 A45 2.07273 0.00017 0.00000 0.00364 0.00367 2.07640 A46 1.76437 -0.00048 0.00000 -0.01341 -0.01337 1.75100 A47 1.57421 -0.00008 0.00000 0.00685 0.00708 1.58129 A48 2.00920 -0.00008 0.00000 -0.00157 -0.00160 2.00761 A49 1.87477 0.00105 0.00000 0.00296 0.00291 1.87768 A50 2.27107 -0.00136 0.00000 -0.00734 -0.00731 2.26376 A51 2.13730 0.00031 0.00000 0.00441 0.00444 2.14173 A52 1.87708 0.00060 0.00000 0.00135 0.00150 1.87858 A53 2.26480 -0.00030 0.00000 -0.00071 -0.00079 2.26401 A54 2.14130 -0.00030 0.00000 -0.00064 -0.00072 2.14058 A55 1.89704 -0.00144 0.00000 -0.00011 -0.00014 1.89691 D1 -1.26087 0.00027 0.00000 -0.02957 -0.02963 -1.29050 D2 -1.68669 -0.00006 0.00000 -0.02386 -0.02370 -1.71039 D3 1.11678 0.00015 0.00000 0.00922 0.00906 1.12584 D4 0.67163 0.00066 0.00000 -0.03564 -0.03573 0.63590 D5 0.24581 0.00033 0.00000 -0.02993 -0.02980 0.21601 D6 3.04927 0.00054 0.00000 0.00315 0.00297 3.05224 D7 -2.92231 0.00010 0.00000 -0.01422 -0.01421 -2.93652 D8 2.93506 -0.00023 0.00000 -0.00851 -0.00828 2.92678 D9 -0.54466 -0.00002 0.00000 0.02457 0.02449 -0.52017 D10 0.06792 -0.00007 0.00000 0.03042 0.03028 0.09820 D11 2.25835 -0.00015 0.00000 0.02094 0.02093 2.27928 D12 -2.01549 -0.00009 0.00000 0.03270 0.03262 -1.98286 D13 -2.10252 -0.00008 0.00000 0.03709 0.03703 -2.06549 D14 0.08792 -0.00016 0.00000 0.02761 0.02767 0.11559 D15 2.09726 -0.00009 0.00000 0.03937 0.03937 2.13663 D16 2.17195 -0.00025 0.00000 0.03499 0.03493 2.20687 D17 -1.92081 -0.00033 0.00000 0.02551 0.02557 -1.89524 D18 0.08854 -0.00027 0.00000 0.03727 0.03727 0.12581 D19 -1.69198 0.00016 0.00000 -0.04197 -0.04199 -1.73397 D20 0.56424 0.00019 0.00000 -0.03648 -0.03666 0.52757 D21 2.49911 -0.00012 0.00000 -0.04177 -0.04183 2.45728 D22 -0.31137 0.00005 0.00000 -0.10001 -0.09991 -0.41128 D23 1.94484 0.00008 0.00000 -0.09452 -0.09458 1.85026 D24 -2.40347 -0.00023 0.00000 -0.09981 -0.09975 -2.50322 D25 2.07713 0.00023 0.00000 -0.07021 -0.07030 2.00683 D26 -1.94984 0.00026 0.00000 -0.06471 -0.06497 -2.01481 D27 -0.01497 -0.00004 0.00000 -0.07000 -0.07014 -0.08510 D28 -1.18170 -0.00009 0.00000 -0.04270 -0.04282 -1.22451 D29 -3.11908 -0.00009 0.00000 -0.02321 -0.02314 3.14096 D30 0.51597 0.00050 0.00000 -0.03752 -0.03755 0.47842 D31 1.33419 -0.00045 0.00000 -0.00769 -0.00799 1.32620 D32 -0.60319 -0.00046 0.00000 0.01180 0.01168 -0.59151 D33 3.03186 0.00013 0.00000 -0.00252 -0.00272 3.02914 D34 1.62405 -0.00010 0.00000 -0.01403 -0.01410 1.60995 D35 -0.31333 -0.00011 0.00000 0.00546 0.00557 -0.30776 D36 -2.96147 0.00048 0.00000 -0.00886 -0.00883 -2.97030 D37 1.10412 0.00004 0.00000 -0.03012 -0.03031 1.07382 D38 -0.84014 0.00006 0.00000 -0.00498 -0.00504 -0.84518 D39 2.75857 -0.00008 0.00000 -0.03480 -0.03490 2.72367 D40 1.65386 0.00043 0.00000 -0.00272 -0.00292 1.65095 D41 -0.29040 0.00044 0.00000 0.02243 0.02235 -0.26805 D42 -2.97487 0.00031 0.00000 -0.00739 -0.00751 -2.98238 D43 -1.19126 0.00101 0.00000 -0.02136 -0.02136 -1.21263 D44 -3.13552 0.00102 0.00000 0.00378 0.00390 -3.13162 D45 0.46319 0.00089 0.00000 -0.02604 -0.02596 0.43723 D46 -1.81458 -0.00005 0.00000 -0.03825 -0.03785 -1.85242 D47 0.46191 -0.00009 0.00000 -0.03392 -0.03372 0.42819 D48 2.59670 -0.00009 0.00000 -0.03738 -0.03744 2.55926 D49 2.58667 0.00046 0.00000 0.02638 0.02634 2.61302 D50 -1.42003 0.00042 0.00000 0.03071 0.03047 -1.38955 D51 0.71476 0.00042 0.00000 0.02725 0.02675 0.74152 D52 0.60350 -0.00063 0.00000 -0.03651 -0.03626 0.56724 D53 2.87999 -0.00067 0.00000 -0.03218 -0.03214 2.84785 D54 -1.26841 -0.00068 0.00000 -0.03564 -0.03586 -1.30426 D55 3.08708 -0.00012 0.00000 -0.01475 -0.01477 3.07231 D56 -0.55080 -0.00022 0.00000 -0.00020 -0.00012 -0.55091 D57 1.13710 -0.00015 0.00000 -0.01036 -0.01018 1.12692 D58 0.75943 0.00037 0.00000 -0.02412 -0.02425 0.73519 D59 -2.87844 0.00028 0.00000 -0.00957 -0.00959 -2.88803 D60 -1.19055 0.00035 0.00000 -0.01972 -0.01965 -1.21020 D61 0.23873 0.00043 0.00000 -0.02935 -0.02920 0.20953 D62 2.88404 0.00033 0.00000 -0.01480 -0.01454 2.86949 D63 -1.71126 0.00040 0.00000 -0.02496 -0.02461 -1.73586 D64 0.44347 -0.00028 0.00000 0.01746 0.01662 0.46009 D65 -1.26494 -0.00062 0.00000 -0.00226 -0.00258 -1.26752 D66 1.87217 -0.00066 0.00000 -0.01678 -0.01717 1.85500 D67 1.74145 0.00006 0.00000 0.01663 0.01620 1.75765 D68 0.03304 -0.00027 0.00000 -0.00309 -0.00300 0.03004 D69 -3.11304 -0.00031 0.00000 -0.01761 -0.01759 -3.13062 D70 -1.41367 0.00019 0.00000 0.02345 0.02300 -1.39067 D71 -3.12208 -0.00014 0.00000 0.00372 0.00380 -3.11828 D72 0.01503 -0.00018 0.00000 -0.01079 -0.01079 0.00425 D73 -1.81051 -0.00015 0.00000 0.02048 0.02059 -1.78992 D74 1.32008 -0.00012 0.00000 0.02509 0.02516 1.34525 D75 3.11349 0.00027 0.00000 0.01599 0.01597 3.12946 D76 -0.03910 0.00029 0.00000 0.02060 0.02055 -0.01855 D77 -0.01584 0.00015 0.00000 0.00978 0.00979 -0.00606 D78 3.11475 0.00018 0.00000 0.01438 0.01436 3.12911 D79 1.62877 0.00033 0.00000 -0.02054 -0.02059 1.60818 D80 -1.50941 0.00020 0.00000 -0.01903 -0.01909 -1.52850 D81 -0.00929 0.00011 0.00000 0.00817 0.00821 -0.00108 D82 3.13571 -0.00002 0.00000 0.00968 0.00972 -3.13775 D83 3.12824 0.00008 0.00000 -0.00499 -0.00498 3.12326 D84 -0.00994 -0.00005 0.00000 -0.00347 -0.00347 -0.01342 D85 0.04880 0.00008 0.00000 0.04265 0.04262 0.09142 D86 2.22592 -0.00006 0.00000 0.03942 0.03941 2.26533 D87 -2.03837 -0.00021 0.00000 0.03801 0.03796 -2.00041 D88 -2.12539 0.00005 0.00000 0.04830 0.04835 -2.07704 D89 0.05173 -0.00009 0.00000 0.04507 0.04513 0.09686 D90 2.07063 -0.00024 0.00000 0.04366 0.04369 2.11432 D91 2.14805 -0.00004 0.00000 0.04196 0.04199 2.19003 D92 -1.95802 -0.00018 0.00000 0.03873 0.03877 -1.91925 D93 0.06087 -0.00033 0.00000 0.03732 0.03733 0.09820 D94 0.00975 -0.00009 0.00000 -0.00446 -0.00444 0.00531 D95 -3.12188 -0.00010 0.00000 -0.00854 -0.00853 -3.13041 D96 -0.00090 -0.00002 0.00000 -0.00187 -0.00190 -0.00280 D97 3.13758 0.00010 0.00000 -0.00325 -0.00328 3.13430 Item Value Threshold Converged? Maximum Force 0.006708 0.000450 NO RMS Force 0.000978 0.000300 NO Maximum Displacement 0.192042 0.001800 NO RMS Displacement 0.047518 0.001200 NO Predicted change in Energy=-4.494309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.755405 -1.453148 0.305014 2 6 0 -0.371119 -1.524668 0.373124 3 6 0 -0.805824 1.287733 0.737989 4 6 0 -2.112244 0.801811 0.706533 5 1 0 -2.258127 -1.584841 -0.649428 6 1 0 -2.363844 -1.665017 1.179551 7 1 0 -2.781053 1.047303 -0.112594 8 1 0 -2.593936 0.527450 1.640720 9 6 0 2.010160 -0.223779 -2.330095 10 1 0 1.924521 -1.292134 -2.479824 11 6 0 1.232441 0.773090 -2.777030 12 1 0 0.327136 0.736252 -3.369165 13 1 0 -0.399174 1.697827 -0.187928 14 1 0 0.169141 -1.505694 -0.574141 15 6 0 0.093893 0.986807 1.768726 16 1 0 1.119152 1.340641 1.708082 17 1 0 -0.277461 0.822886 2.775518 18 6 0 0.354810 -1.267521 1.527946 19 1 0 1.439394 -1.338920 1.525283 20 1 0 -0.114793 -1.436551 2.493567 21 6 0 3.118749 0.373607 -1.532381 22 6 0 1.809813 2.058742 -2.291294 23 8 0 2.949782 1.755444 -1.546468 24 8 0 4.018049 -0.162033 -0.952561 25 8 0 1.427712 3.179881 -2.458632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387805 0.000000 3 C 2.932849 2.869093 0.000000 4 C 2.318058 2.924924 1.394218 0.000000 5 H 1.086752 2.147099 3.505110 2.748822 0.000000 6 H 1.086233 2.154292 3.367661 2.524340 1.833785 7 H 2.734704 3.557913 2.163985 1.085607 2.736755 8 H 2.531801 3.280077 2.142499 1.086282 3.133579 9 C 4.757586 3.830169 4.430301 5.221796 4.784914 10 H 4.617694 3.669243 4.946192 5.552742 4.574994 11 C 4.835530 4.215989 4.095697 4.829384 4.719174 12 H 4.757103 4.427645 4.296096 4.750388 4.412259 13 H 3.465688 3.271092 1.091267 2.130144 3.800605 14 H 2.116495 1.090665 3.236584 3.488470 2.429724 15 C 3.393484 2.910575 1.400880 2.455507 4.241797 16 H 4.246991 3.494713 2.156249 3.425690 5.051961 17 H 3.669883 3.360250 2.155638 2.765424 4.631462 18 C 2.446022 1.388060 2.915549 3.323132 3.416004 19 H 3.421819 2.154049 3.544029 4.226963 4.296685 20 H 2.735260 2.137696 3.313805 3.491928 3.807136 21 C 5.520003 4.406084 4.625200 5.706083 5.790158 22 C 5.637815 4.969549 4.075851 5.094053 5.702592 23 O 5.988475 5.047014 4.420641 5.622236 6.251760 24 O 6.048243 4.783200 5.313146 6.423556 6.442566 25 O 6.263779 5.778185 4.334431 5.310817 6.289770 6 7 8 9 10 6 H 0.000000 7 H 3.033214 0.000000 8 H 2.252228 1.838307 0.000000 9 C 5.790224 5.430348 6.126126 0.000000 10 H 5.649791 5.763607 6.380143 1.082189 0.000000 11 C 5.876408 4.825199 5.849617 1.341024 2.198285 12 H 5.805022 4.512521 5.803035 2.198611 2.730734 13 H 4.127790 2.470264 3.087187 3.753177 4.426309 14 H 3.084936 3.928672 4.083366 2.848865 2.599730 15 C 3.663300 3.436326 2.729802 4.683795 5.157029 16 H 4.630830 4.314221 3.801689 4.421333 5.011854 17 H 3.617978 3.828776 2.596364 5.691749 6.077882 18 C 2.769559 4.228879 3.453946 4.325975 4.304279 19 H 3.832817 5.117507 4.445719 4.053795 4.034653 20 H 2.614778 4.480017 3.275790 5.408693 5.377199 21 C 6.447433 6.105516 6.536591 1.490701 2.257991 22 C 6.582747 5.181293 6.099066 2.291625 3.358134 23 O 6.882249 5.949784 6.511448 2.326862 3.348140 24 O 6.894448 6.956710 7.135744 2.435781 2.827104 25 O 7.147399 5.269296 6.325642 3.455528 4.499576 11 12 13 14 15 11 C 0.000000 12 H 1.082385 0.000000 13 H 3.196991 3.401826 0.000000 14 H 3.343081 3.586564 3.276384 0.000000 15 C 4.691041 5.149281 2.139430 3.421586 0.000000 16 H 4.522298 5.174071 2.455148 3.769972 1.086293 17 H 5.754396 6.174963 3.092305 4.103895 1.085543 18 C 4.844290 5.291272 3.507992 2.123668 2.282115 19 H 4.797219 5.431305 3.941733 2.459459 2.697897 20 H 5.871690 6.268013 4.134684 3.081595 2.538033 21 C 2.294972 3.361307 3.992104 3.626319 4.519190 22 C 1.490703 2.260335 3.071487 4.283179 4.536209 23 O 2.329927 3.352499 3.614479 4.394588 4.442681 24 O 3.458720 4.502190 4.853411 4.094230 4.911643 25 O 2.435600 2.830488 3.269571 5.204798 4.945625 16 17 18 19 20 16 H 0.000000 17 H 1.832489 0.000000 18 C 2.723817 2.515155 0.000000 19 H 2.704814 3.030526 1.086935 0.000000 20 H 3.138854 2.282764 1.086978 1.833740 0.000000 21 C 3.928632 5.504007 4.438273 3.886167 5.471812 22 C 4.121613 5.617529 5.269503 5.123239 6.230255 23 O 3.757042 5.473968 5.032317 4.614327 5.991855 24 O 4.211966 5.772352 4.560081 3.764869 5.529971 25 O 4.565033 5.988269 6.068222 6.024225 6.943705 21 22 23 24 25 21 C 0.000000 22 C 2.264717 0.000000 23 O 1.392200 1.395094 0.000000 24 O 1.196595 3.405929 2.273903 0.000000 25 O 3.404809 1.196226 2.275470 4.488483 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.086139 -0.306745 -1.337743 2 6 0 -2.139632 -1.147182 -0.768716 3 6 0 -1.749199 1.251160 0.756804 4 6 0 -2.844382 1.594983 -0.034525 5 1 0 -2.925292 0.093124 -2.335372 6 1 0 -4.123700 -0.345938 -1.018629 7 1 0 -2.761587 2.355764 -0.804525 8 1 0 -3.845679 1.421538 0.349312 9 6 0 1.645788 -0.788054 -1.228956 10 1 0 1.321015 -1.557493 -1.917156 11 6 0 1.673732 0.544335 -1.378301 12 1 0 1.354973 1.157103 -2.211648 13 1 0 -0.762948 1.572532 0.417848 14 1 0 -1.171853 -1.206862 -1.268110 15 6 0 -1.808307 0.267997 1.752978 16 1 0 -0.906806 -0.003548 2.294821 17 1 0 -2.736118 0.104298 2.292211 18 6 0 -2.216116 -1.618180 0.534749 19 1 0 -1.446053 -2.275633 0.929953 20 1 0 -3.192708 -1.721738 1.000651 21 6 0 2.174548 -1.114993 0.125929 22 6 0 2.228014 1.134939 -0.126840 23 8 0 2.514706 0.084520 0.745349 24 8 0 2.307748 -2.178275 0.658404 25 8 0 2.418411 2.280915 0.158543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0392327 0.4597591 0.4015167 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 743.9419006114 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006332 0.002641 -0.000298 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831531612 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169875 0.002951952 -0.000443305 2 6 -0.003179558 -0.004379834 -0.002144499 3 6 -0.005217803 0.000364027 0.005626465 4 6 0.008669727 0.000498091 0.000547805 5 1 -0.000353694 -0.000859769 0.000490722 6 1 0.000923186 -0.000068042 0.000047623 7 1 0.000160895 0.000317151 -0.000197995 8 1 -0.000828155 0.000901736 -0.000398358 9 6 -0.002641024 0.003825379 -0.003260925 10 1 -0.000384869 0.000071770 0.000080959 11 6 0.003542164 -0.004260586 0.002787578 12 1 0.000676033 -0.000096513 -0.000552117 13 1 0.000098159 -0.000833542 0.000241933 14 1 0.000289565 0.000420467 0.000350352 15 6 -0.003079779 -0.004620685 -0.006853225 16 1 -0.000101767 0.000648168 0.000522368 17 1 -0.000389361 -0.000465554 -0.000085539 18 6 0.002238531 0.005079595 0.003269219 19 1 -0.000427009 0.000067992 -0.000193498 20 1 0.000433888 -0.000015168 -0.000114526 21 6 -0.002016219 0.000822700 -0.001168016 22 6 0.000677194 -0.002629769 0.000810488 23 8 -0.000264449 0.000791759 -0.000196491 24 8 0.001924214 -0.001230657 0.001195401 25 8 -0.000919744 0.002699330 -0.000362419 ------------------------------------------------------------------- Cartesian Forces: Max 0.008669727 RMS 0.002323006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007630351 RMS 0.001003527 Search for a saddle point. Step number 72 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01834 -0.00177 0.00304 0.00617 0.00824 Eigenvalues --- 0.01105 0.01231 0.01461 0.01787 0.02066 Eigenvalues --- 0.02391 0.02773 0.03031 0.03213 0.03376 Eigenvalues --- 0.03591 0.04004 0.04110 0.04330 0.04455 Eigenvalues --- 0.04674 0.05033 0.05132 0.05320 0.05363 Eigenvalues --- 0.05739 0.05797 0.06335 0.06461 0.06500 Eigenvalues --- 0.06982 0.07224 0.07942 0.09247 0.09895 Eigenvalues --- 0.10071 0.10493 0.10873 0.13077 0.14445 Eigenvalues --- 0.15722 0.16702 0.17738 0.20788 0.21363 Eigenvalues --- 0.23641 0.25437 0.26597 0.26790 0.28035 Eigenvalues --- 0.28161 0.28377 0.28720 0.28930 0.28993 Eigenvalues --- 0.29113 0.29331 0.29366 0.29462 0.29636 Eigenvalues --- 0.30708 0.32217 0.34080 0.39061 0.42589 Eigenvalues --- 0.44043 0.65193 0.80253 4.53467 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 0.49798 -0.25082 -0.22349 -0.19867 -0.18725 D21 D19 D9 D20 A21 1 0.17758 0.17349 0.16824 0.16533 -0.14524 RFO step: Lambda0=9.614084913D-07 Lambda=-1.81861343D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04010879 RMS(Int)= 0.00210572 Iteration 2 RMS(Cart)= 0.00357324 RMS(Int)= 0.00015437 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00015436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62257 -0.00122 0.00000 -0.00627 -0.00626 2.61632 R2 4.38049 -0.00025 0.00000 0.06641 0.06633 4.44682 R3 2.05366 -0.00016 0.00000 -0.00078 -0.00078 2.05289 R4 2.05268 -0.00047 0.00000 -0.00210 -0.00210 2.05058 R5 7.23797 0.00030 0.00000 0.15396 0.15404 7.39201 R6 2.06106 -0.00015 0.00000 0.00003 0.00003 2.06109 R7 2.62305 0.00270 0.00000 0.01378 0.01389 2.63694 R8 2.63469 -0.00763 0.00000 -0.03542 -0.03547 2.59922 R9 7.73975 0.00069 0.00000 0.22874 0.22864 7.96839 R10 2.06220 -0.00048 0.00000 0.00036 0.00036 2.06256 R11 2.64728 -0.00553 0.00000 -0.02501 -0.02507 2.62221 R12 2.05150 0.00012 0.00000 0.00101 0.00101 2.05251 R13 2.05278 -0.00020 0.00000 -0.00003 -0.00003 2.05274 R14 2.04504 -0.00005 0.00000 -0.00021 -0.00021 2.04483 R15 2.53417 -0.00502 0.00000 0.00152 0.00157 2.53574 R16 2.81702 0.00021 0.00000 0.00244 0.00243 2.81945 R17 2.04541 -0.00026 0.00000 -0.00037 -0.00037 2.04504 R18 2.81702 0.00027 0.00000 -0.00147 -0.00144 2.81558 R19 2.05280 0.00009 0.00000 0.00127 0.00127 2.05407 R20 2.05138 0.00012 0.00000 0.00173 0.00173 2.05311 R21 4.31257 -0.00334 0.00000 0.02852 0.02862 4.34119 R22 2.05401 -0.00043 0.00000 -0.00246 -0.00246 2.05155 R23 2.05409 -0.00029 0.00000 -0.00102 -0.00102 2.05307 R24 2.63088 0.00015 0.00000 -0.00069 -0.00074 2.63014 R25 2.26124 0.00258 0.00000 0.00380 0.00380 2.26503 R26 2.63634 -0.00083 0.00000 -0.00040 -0.00042 2.63593 R27 2.26054 0.00287 0.00000 0.00419 0.00419 2.26473 A1 1.76724 -0.00091 0.00000 -0.01147 -0.01158 1.75566 A2 2.09241 0.00019 0.00000 0.00430 0.00426 2.09666 A3 2.10499 -0.00026 0.00000 0.00199 0.00183 2.10683 A4 1.77093 0.00068 0.00000 -0.00090 -0.00085 1.77008 A5 1.53485 0.00048 0.00000 -0.01024 -0.01016 1.52468 A6 2.00903 -0.00001 0.00000 0.00311 0.00303 2.01205 A7 2.17487 0.00012 0.00000 0.02718 0.02670 2.20157 A8 2.03820 0.00016 0.00000 0.01160 0.01232 2.05052 A9 2.15668 -0.00020 0.00000 0.00448 0.00453 2.16121 A10 0.38486 0.00013 0.00000 -0.01851 -0.01820 0.36666 A11 1.77125 -0.00042 0.00000 -0.01731 -0.01728 1.75397 A12 2.04913 -0.00017 0.00000 -0.01690 -0.01764 2.03149 A13 1.98577 0.00056 0.00000 0.03331 0.03327 2.01904 A14 2.04992 0.00033 0.00000 0.00366 0.00354 2.05346 A15 2.14544 0.00025 0.00000 0.00459 0.00460 2.15005 A16 0.52283 0.00006 0.00000 0.00122 0.00171 0.52453 A17 1.85964 -0.00102 0.00000 -0.02824 -0.02825 1.83139 A18 2.05521 -0.00066 0.00000 -0.00552 -0.00548 2.04973 A19 1.77083 0.00099 0.00000 -0.01155 -0.01172 1.75911 A20 1.75597 -0.00035 0.00000 -0.01650 -0.01635 1.73962 A21 1.54232 0.00003 0.00000 -0.00134 -0.00116 1.54116 A22 2.11237 -0.00021 0.00000 0.00759 0.00735 2.11972 A23 2.07617 0.00004 0.00000 0.01011 0.01001 2.08618 A24 2.01841 -0.00011 0.00000 -0.00551 -0.00569 2.01272 A25 1.27986 0.00024 0.00000 0.00632 0.00644 1.28630 A26 1.69828 0.00001 0.00000 -0.00937 -0.00926 1.68902 A27 1.79341 -0.00052 0.00000 0.00640 0.00617 1.79958 A28 2.26771 -0.00011 0.00000 0.00332 0.00335 2.27107 A29 2.12764 -0.00014 0.00000 -0.00020 -0.00028 2.12736 A30 1.88782 0.00025 0.00000 -0.00313 -0.00309 1.88472 A31 1.66694 0.00051 0.00000 -0.01349 -0.01357 1.65337 A32 1.62837 0.00002 0.00000 0.01995 0.01985 1.64821 A33 1.37427 -0.00038 0.00000 -0.00828 -0.00805 1.36622 A34 2.26802 -0.00035 0.00000 0.00162 0.00172 2.26973 A35 1.88378 0.00075 0.00000 0.00244 0.00234 1.88612 A36 2.13124 -0.00039 0.00000 -0.00402 -0.00402 2.12722 A37 2.08877 -0.00033 0.00000 0.00350 0.00364 2.09241 A38 2.08878 -0.00019 0.00000 0.00422 0.00412 2.09290 A39 1.78032 0.00218 0.00000 0.00313 0.00298 1.78330 A40 2.00847 0.00022 0.00000 -0.00464 -0.00469 2.00378 A41 1.78029 -0.00068 0.00000 -0.00393 -0.00399 1.77630 A42 1.55860 -0.00094 0.00000 -0.00664 -0.00647 1.55212 A43 1.78338 -0.00138 0.00000 -0.01353 -0.01349 1.76989 A44 2.10324 0.00014 0.00000 0.00485 0.00466 2.10790 A45 2.07640 0.00015 0.00000 -0.00207 -0.00199 2.07441 A46 1.75100 0.00085 0.00000 -0.00341 -0.00342 1.74758 A47 1.58129 0.00028 0.00000 0.00344 0.00342 1.58471 A48 2.00761 -0.00015 0.00000 0.00370 0.00369 2.01130 A49 1.87768 0.00007 0.00000 0.00093 0.00092 1.87860 A50 2.26376 -0.00014 0.00000 -0.00633 -0.00634 2.25742 A51 2.14173 0.00007 0.00000 0.00544 0.00543 2.14717 A52 1.87858 0.00001 0.00000 -0.00072 -0.00067 1.87792 A53 2.26401 0.00002 0.00000 -0.00132 -0.00135 2.26266 A54 2.14058 -0.00003 0.00000 0.00203 0.00200 2.14258 A55 1.89691 -0.00107 0.00000 0.00053 0.00051 1.89742 D1 -1.29050 0.00041 0.00000 -0.02001 -0.02007 -1.31057 D2 -1.71039 0.00020 0.00000 0.00504 0.00512 -1.70527 D3 1.12584 -0.00063 0.00000 -0.00095 -0.00087 1.12497 D4 0.63590 0.00070 0.00000 -0.02717 -0.02728 0.60862 D5 0.21601 0.00048 0.00000 -0.00212 -0.00209 0.21391 D6 3.05224 -0.00035 0.00000 -0.00810 -0.00808 3.04416 D7 -2.93652 0.00047 0.00000 -0.00136 -0.00142 -2.93794 D8 2.92678 0.00025 0.00000 0.02368 0.02377 2.95055 D9 -0.52017 -0.00058 0.00000 0.01770 0.01778 -0.50239 D10 0.09820 -0.00016 0.00000 0.01912 0.01905 0.11725 D11 2.27928 -0.00015 0.00000 0.01684 0.01686 2.29613 D12 -1.98286 -0.00029 0.00000 0.00999 0.00998 -1.97289 D13 -2.06549 -0.00027 0.00000 0.01912 0.01908 -2.04641 D14 0.11559 -0.00027 0.00000 0.01685 0.01689 0.13247 D15 2.13663 -0.00040 0.00000 0.01000 0.01000 2.14664 D16 2.20687 -0.00040 0.00000 0.01812 0.01811 2.22498 D17 -1.89524 -0.00039 0.00000 0.01584 0.01591 -1.87932 D18 0.12581 -0.00053 0.00000 0.00899 0.00903 0.13484 D19 -1.73397 -0.00018 0.00000 -0.03512 -0.03500 -1.76897 D20 0.52757 -0.00032 0.00000 -0.02952 -0.02943 0.49814 D21 2.45728 -0.00017 0.00000 -0.03410 -0.03403 2.42325 D22 -0.41128 0.00013 0.00000 -0.09928 -0.09948 -0.51076 D23 1.85026 -0.00001 0.00000 -0.09368 -0.09390 1.75636 D24 -2.50322 0.00014 0.00000 -0.09826 -0.09850 -2.60172 D25 2.00683 0.00066 0.00000 -0.05425 -0.05405 1.95278 D26 -2.01481 0.00052 0.00000 -0.04864 -0.04848 -2.06329 D27 -0.08510 0.00067 0.00000 -0.05322 -0.05308 -0.13818 D28 -1.22451 0.00089 0.00000 -0.01467 -0.01465 -1.23916 D29 3.14096 0.00075 0.00000 -0.00304 -0.00294 3.13802 D30 0.47842 0.00045 0.00000 -0.01916 -0.01906 0.45936 D31 1.32620 0.00021 0.00000 0.01470 0.01421 1.34041 D32 -0.59151 0.00007 0.00000 0.02633 0.02592 -0.56559 D33 3.02914 -0.00022 0.00000 0.01021 0.00980 3.03894 D34 1.60995 0.00010 0.00000 -0.01605 -0.01577 1.59418 D35 -0.30776 -0.00004 0.00000 -0.00443 -0.00406 -0.31182 D36 -2.97030 -0.00033 0.00000 -0.02054 -0.02018 -2.99048 D37 1.07382 -0.00036 0.00000 -0.02599 -0.02587 1.04794 D38 -0.84518 -0.00054 0.00000 -0.00050 -0.00030 -0.84548 D39 2.72367 0.00025 0.00000 -0.03165 -0.03158 2.69209 D40 1.65095 -0.00013 0.00000 -0.01540 -0.01549 1.63546 D41 -0.26805 -0.00031 0.00000 0.01008 0.01009 -0.25796 D42 -2.98238 0.00048 0.00000 -0.02106 -0.02120 -3.00358 D43 -1.21263 0.00035 0.00000 -0.02589 -0.02598 -1.23860 D44 -3.13162 0.00017 0.00000 -0.00040 -0.00040 -3.13202 D45 0.43723 0.00095 0.00000 -0.03155 -0.03169 0.40554 D46 -1.85242 0.00011 0.00000 -0.02854 -0.02840 -1.88082 D47 0.42819 -0.00017 0.00000 -0.02551 -0.02540 0.40279 D48 2.55926 -0.00055 0.00000 -0.03311 -0.03305 2.52621 D49 2.61302 0.00039 0.00000 0.02001 0.02001 2.63303 D50 -1.38955 0.00012 0.00000 0.02304 0.02300 -1.36655 D51 0.74152 -0.00026 0.00000 0.01544 0.01536 0.75687 D52 0.56724 -0.00002 0.00000 -0.01861 -0.01876 0.54848 D53 2.84785 -0.00030 0.00000 -0.01558 -0.01577 2.83208 D54 -1.30426 -0.00068 0.00000 -0.02318 -0.02342 -1.32768 D55 3.07231 0.00050 0.00000 0.01409 0.01404 3.08635 D56 -0.55091 -0.00015 0.00000 0.02002 0.02000 -0.53091 D57 1.12692 -0.00002 0.00000 0.01519 0.01524 1.14216 D58 0.73519 0.00056 0.00000 -0.00978 -0.00968 0.72551 D59 -2.88803 -0.00009 0.00000 -0.00386 -0.00372 -2.89175 D60 -1.21020 0.00004 0.00000 -0.00869 -0.00847 -1.21868 D61 0.20953 0.00083 0.00000 0.00219 0.00223 0.21176 D62 2.86949 0.00018 0.00000 0.00812 0.00819 2.87768 D63 -1.73586 0.00031 0.00000 0.00329 0.00343 -1.73243 D64 0.46009 -0.00027 0.00000 0.00799 0.00764 0.46772 D65 -1.26752 -0.00066 0.00000 -0.00716 -0.00732 -1.27484 D66 1.85500 -0.00049 0.00000 -0.00482 -0.00502 1.84998 D67 1.75765 0.00005 0.00000 0.00812 0.00796 1.76561 D68 0.03004 -0.00033 0.00000 -0.00704 -0.00700 0.02304 D69 -3.13062 -0.00016 0.00000 -0.00470 -0.00469 -3.13532 D70 -1.39067 0.00023 0.00000 0.00536 0.00517 -1.38550 D71 -3.11828 -0.00016 0.00000 -0.00979 -0.00978 -3.12806 D72 0.00425 0.00001 0.00000 -0.00745 -0.00748 -0.00324 D73 -1.78992 0.00010 0.00000 0.01653 0.01652 -1.77340 D74 1.34525 0.00006 0.00000 0.02501 0.02498 1.37023 D75 3.12946 0.00014 0.00000 0.00531 0.00531 3.13477 D76 -0.01855 0.00010 0.00000 0.01379 0.01377 -0.00479 D77 -0.00606 -0.00001 0.00000 0.00779 0.00780 0.00174 D78 3.12911 -0.00006 0.00000 0.01626 0.01626 -3.13781 D79 1.60818 0.00028 0.00000 -0.01275 -0.01277 1.59541 D80 -1.52850 0.00019 0.00000 -0.00884 -0.00887 -1.53737 D81 -0.00108 -0.00001 0.00000 0.00473 0.00476 0.00369 D82 -3.13775 -0.00010 0.00000 0.00863 0.00866 -3.12909 D83 3.12326 0.00015 0.00000 0.00691 0.00691 3.13017 D84 -0.01342 0.00005 0.00000 0.01081 0.01080 -0.00261 D85 0.09142 0.00005 0.00000 0.01418 0.01436 0.10579 D86 2.26533 0.00002 0.00000 0.01312 0.01323 2.27856 D87 -2.00041 0.00000 0.00000 0.01728 0.01736 -1.98304 D88 -2.07704 -0.00019 0.00000 0.01065 0.01078 -2.06626 D89 0.09686 -0.00022 0.00000 0.00959 0.00965 0.10651 D90 2.11432 -0.00023 0.00000 0.01375 0.01378 2.12809 D91 2.19003 -0.00014 0.00000 0.01728 0.01737 2.20740 D92 -1.91925 -0.00017 0.00000 0.01622 0.01624 -1.90301 D93 0.09820 -0.00018 0.00000 0.02038 0.02037 0.11857 D94 0.00531 0.00000 0.00000 -0.00467 -0.00468 0.00063 D95 -3.13041 0.00004 0.00000 -0.01237 -0.01243 3.14034 D96 -0.00280 0.00000 0.00000 0.00028 0.00026 -0.00254 D97 3.13430 0.00009 0.00000 -0.00330 -0.00332 3.13098 Item Value Threshold Converged? Maximum Force 0.007630 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.171679 0.001800 NO RMS Displacement 0.042384 0.001200 NO Predicted change in Energy=-5.010406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792603 -1.459277 0.313026 2 6 0 -0.410967 -1.527873 0.369620 3 6 0 -0.834619 1.281075 0.775333 4 6 0 -2.131611 0.823175 0.774357 5 1 0 -2.305275 -1.564736 -0.638911 6 1 0 -2.394547 -1.674347 1.189895 7 1 0 -2.819643 1.071419 -0.028567 8 1 0 -2.597093 0.531446 1.711475 9 6 0 2.077103 -0.221799 -2.351585 10 1 0 2.015369 -1.293727 -2.485931 11 6 0 1.291442 0.756081 -2.828097 12 1 0 0.402261 0.697890 -3.442183 13 1 0 -0.440735 1.689103 -0.157217 14 1 0 0.134338 -1.483034 -0.573894 15 6 0 0.077387 0.977328 1.776058 16 1 0 1.104028 1.325569 1.697135 17 1 0 -0.269285 0.806592 2.791467 18 6 0 0.331760 -1.292200 1.527193 19 1 0 1.415035 -1.362827 1.516108 20 1 0 -0.133918 -1.465633 2.493325 21 6 0 3.160715 0.410201 -1.543880 22 6 0 1.830650 2.058498 -2.345517 23 8 0 2.961894 1.787367 -1.575812 24 8 0 4.066636 -0.105458 -0.952226 25 8 0 1.423452 3.170336 -2.530660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384495 0.000000 3 C 2.939557 2.869543 0.000000 4 C 2.353156 2.941403 1.375450 0.000000 5 H 1.086342 2.146368 3.501651 2.780217 0.000000 6 H 1.085123 2.151487 3.367455 2.545470 1.834262 7 H 2.752439 3.566033 2.151867 1.086140 2.754344 8 H 2.562391 3.289455 2.131811 1.086263 3.162824 9 C 4.858614 3.911685 4.529280 5.345724 4.893054 10 H 4.728871 3.754478 5.038639 5.684030 4.706686 11 C 4.928062 4.282527 4.216689 4.969856 4.807816 12 H 4.855141 4.488340 4.433669 4.920916 4.506502 13 H 3.458464 3.259966 1.091458 2.115827 3.781006 14 H 2.121389 1.090681 3.224840 3.502985 2.441847 15 C 3.402113 2.914205 1.387612 2.430399 4.239250 16 H 4.249894 3.492798 2.147103 3.401952 5.043245 17 H 3.687456 3.366771 2.146982 2.745408 4.640684 18 C 2.452557 1.395407 2.923608 3.333132 3.423483 19 H 3.427193 2.162397 3.549636 4.231725 4.304135 20 H 2.739522 2.142605 3.314647 3.490597 3.812547 21 C 5.610562 4.491606 4.701050 5.792537 5.881870 22 C 5.707062 5.025820 4.177050 5.192220 5.757274 23 O 6.059179 5.113874 4.494188 5.691814 6.313275 24 O 6.145272 4.880519 5.378591 6.500901 6.544380 25 O 6.313705 5.818065 4.426938 5.391732 6.316884 6 7 8 9 10 6 H 0.000000 7 H 3.033906 0.000000 8 H 2.275652 1.835442 0.000000 9 C 5.886224 5.571979 6.238906 0.000000 10 H 5.753601 5.916916 6.498021 1.082077 0.000000 11 C 5.969736 4.983756 5.981545 1.341855 2.200650 12 H 5.908112 4.708817 5.965234 2.200074 2.735521 13 H 4.116417 2.461155 3.079295 3.847897 4.511390 14 H 3.089144 3.943173 4.091669 2.919801 2.688866 15 C 3.672250 3.414426 2.712162 4.740697 5.203654 16 H 4.636465 4.293930 3.785384 4.442224 5.018894 17 H 3.638245 3.811437 2.580848 5.745791 6.122248 18 C 2.773545 4.235378 3.455116 4.385990 4.351978 19 H 3.836192 5.122897 4.441127 4.086482 4.047406 20 H 2.617810 4.473219 3.266013 5.468903 5.426047 21 C 6.532978 6.204681 6.615466 1.491987 2.258904 22 C 6.654739 5.288459 6.196448 2.293585 3.360246 23 O 6.951550 6.027662 6.579204 2.328395 3.349234 24 O 6.985483 7.046916 7.204598 2.435155 2.823460 25 O 7.203512 5.354416 6.412817 3.459177 4.503357 11 12 13 14 15 11 C 0.000000 12 H 1.082187 0.000000 13 H 3.317314 3.533291 0.000000 14 H 3.381414 3.613211 3.250659 0.000000 15 C 4.766668 5.235806 2.124294 3.402778 0.000000 16 H 4.564775 5.224849 2.440712 3.739802 1.086965 17 H 5.832489 6.270660 3.082687 4.090349 1.086457 18 C 4.907647 5.353515 3.510293 2.118952 2.297259 19 H 4.834994 5.464148 3.944386 2.454128 2.707989 20 H 5.940135 6.340235 4.131812 3.078976 2.554835 21 C 2.294130 3.360861 4.065572 3.699212 4.566239 22 C 1.489940 2.257039 3.175578 4.307966 4.607628 23 O 2.328557 3.349928 3.687811 4.437841 4.495728 24 O 3.458735 4.502543 4.916186 4.183756 4.952784 25 O 2.436087 2.826074 3.361915 5.210048 5.016870 16 17 18 19 20 16 H 0.000000 17 H 1.831090 0.000000 18 C 2.734592 2.522811 0.000000 19 H 2.712374 3.028177 1.085631 0.000000 20 H 3.155509 2.295696 1.086437 1.834333 0.000000 21 C 3.946142 5.542316 4.509174 3.943927 5.538266 22 C 4.172313 5.689077 5.335891 5.175940 6.300271 23 O 3.791715 5.520468 5.101958 4.677229 6.060028 24 O 4.224216 5.800628 4.637367 3.834663 5.600585 25 O 4.623791 6.064460 6.129616 6.076674 7.011279 21 22 23 24 25 21 C 0.000000 22 C 2.264637 0.000000 23 O 1.391811 1.394873 0.000000 24 O 1.198604 3.409340 2.278619 0.000000 25 O 3.407369 1.198445 2.278407 4.495409 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.123903 -0.293942 -1.364539 2 6 0 -2.171079 -1.129947 -0.807720 3 6 0 -1.813229 1.235991 0.776123 4 6 0 -2.908449 1.593171 0.024606 5 1 0 -2.960315 0.141784 -2.346129 6 1 0 -4.160411 -0.346457 -1.047705 7 1 0 -2.847779 2.370464 -0.731592 8 1 0 -3.906373 1.389117 0.402067 9 6 0 1.705557 -0.804303 -1.216292 10 1 0 1.393521 -1.588106 -1.893918 11 6 0 1.735383 0.526171 -1.388126 12 1 0 1.436225 1.125326 -2.238212 13 1 0 -0.832618 1.571049 0.433459 14 1 0 -1.191094 -1.164717 -1.285221 15 6 0 -1.847223 0.241435 1.743166 16 1 0 -0.936999 -0.032935 2.270145 17 1 0 -2.766189 0.048157 2.289547 18 6 0 -2.248018 -1.640768 0.488545 19 1 0 -1.473081 -2.295945 0.874304 20 1 0 -3.225156 -1.757926 0.948787 21 6 0 2.216460 -1.103543 0.153182 22 6 0 2.261581 1.141901 -0.137560 23 8 0 2.537162 0.108391 0.757751 24 8 0 2.355186 -2.162161 0.697913 25 8 0 2.436125 2.296668 0.131355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0356022 0.4455399 0.3912514 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 739.9841300931 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001448 0.002006 -0.002102 Ang= -0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831385106 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736909 0.002126520 -0.000710688 2 6 0.001781316 -0.002462551 0.001965718 3 6 0.000733840 0.007098317 -0.003344735 4 6 -0.006769227 -0.003409794 -0.001059058 5 1 -0.000323822 -0.000776869 0.000261336 6 1 0.000483582 -0.000075974 0.000619939 7 1 0.000516711 0.000272658 -0.000137157 8 1 -0.000410957 0.000486894 0.000008843 9 6 -0.002737994 0.005651764 -0.002931968 10 1 -0.000457926 0.000050583 -0.000097869 11 6 0.003419516 -0.004930006 0.002654438 12 1 0.000409750 -0.000373879 -0.000444895 13 1 -0.000290992 -0.000436765 -0.000147571 14 1 -0.000932467 -0.000225900 -0.000663438 15 6 0.006719377 -0.008645133 0.004125929 16 1 -0.000405269 0.000325282 0.000488692 17 1 -0.000397018 -0.000183972 -0.000498542 18 6 -0.002563328 0.006575136 -0.000361898 19 1 0.000180449 -0.000245844 -0.000486098 20 1 0.000549970 -0.000328707 0.000345151 21 6 -0.000116298 -0.002134724 -0.000822214 22 6 -0.000730323 0.000219190 0.000552403 23 8 0.000419523 0.000953128 0.000290987 24 8 -0.000607948 0.001369304 0.000112080 25 8 0.000792625 -0.000898659 0.000280614 ------------------------------------------------------------------- Cartesian Forces: Max 0.008645133 RMS 0.002407525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142733 RMS 0.001004034 Search for a saddle point. Step number 73 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01862 -0.00358 0.00303 0.00614 0.00813 Eigenvalues --- 0.01119 0.01230 0.01461 0.01787 0.02057 Eigenvalues --- 0.02386 0.02763 0.03047 0.03203 0.03376 Eigenvalues --- 0.03598 0.04020 0.04102 0.04323 0.04460 Eigenvalues --- 0.04672 0.05023 0.05134 0.05315 0.05344 Eigenvalues --- 0.05715 0.05820 0.06326 0.06440 0.06544 Eigenvalues --- 0.06960 0.07206 0.07916 0.09227 0.09891 Eigenvalues --- 0.10046 0.10496 0.10858 0.13157 0.14384 Eigenvalues --- 0.15701 0.16531 0.17719 0.20754 0.21371 Eigenvalues --- 0.23645 0.25450 0.26771 0.27172 0.28036 Eigenvalues --- 0.28177 0.28435 0.28719 0.28929 0.28990 Eigenvalues --- 0.29122 0.29335 0.29364 0.29478 0.29691 Eigenvalues --- 0.30792 0.32237 0.34365 0.39062 0.42586 Eigenvalues --- 0.44049 0.65248 0.80265 4.52833 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 -0.51665 0.26086 0.21029 0.21016 0.19577 D9 D21 D19 D20 D4 1 -0.17614 -0.16524 -0.16014 -0.15403 0.15120 RFO step: Lambda0=5.707588888D-05 Lambda=-3.63429340D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.04128166 RMS(Int)= 0.00246005 Iteration 2 RMS(Cart)= 0.00419915 RMS(Int)= 0.00015844 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00015841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61632 0.00016 0.00000 0.00276 0.00273 2.61904 R2 4.44682 -0.00047 0.00000 0.01143 0.01141 4.45823 R3 2.05289 0.00000 0.00000 0.00042 0.00042 2.05331 R4 2.05058 0.00025 0.00000 0.00102 0.00102 2.05160 R5 7.39201 0.00060 0.00000 0.16298 0.16292 7.55494 R6 2.06109 0.00010 0.00000 0.00175 0.00175 2.06284 R7 2.63694 -0.00064 0.00000 -0.01244 -0.01243 2.62451 R8 2.59922 0.00604 0.00000 0.03513 0.03515 2.63437 R9 7.96839 0.00008 0.00000 0.23480 0.23485 8.20323 R10 2.06256 -0.00014 0.00000 -0.00047 -0.00047 2.06209 R11 2.62221 0.00714 0.00000 0.02903 0.02901 2.65121 R12 2.05251 -0.00016 0.00000 -0.00196 -0.00196 2.05055 R13 2.05274 0.00005 0.00000 -0.00008 -0.00008 2.05266 R14 2.04483 -0.00001 0.00000 0.00117 0.00117 2.04600 R15 2.53574 -0.00578 0.00000 -0.00288 -0.00275 2.53299 R16 2.81945 -0.00014 0.00000 -0.00705 -0.00705 2.81240 R17 2.04504 -0.00006 0.00000 -0.00027 -0.00027 2.04477 R18 2.81558 0.00035 0.00000 -0.00084 -0.00081 2.81477 R19 2.05407 -0.00031 0.00000 -0.00202 -0.00202 2.05205 R20 2.05311 -0.00031 0.00000 -0.00194 -0.00194 2.05117 R21 4.34119 -0.00449 0.00000 0.02716 0.02716 4.36835 R22 2.05155 0.00020 0.00000 0.00183 0.00183 2.05337 R23 2.05307 0.00012 0.00000 0.00107 0.00107 2.05414 R24 2.63014 -0.00042 0.00000 0.00873 0.00867 2.63881 R25 2.26503 -0.00099 0.00000 0.00123 0.00123 2.26626 R26 2.63593 -0.00103 0.00000 -0.00095 -0.00099 2.63494 R27 2.26473 -0.00115 0.00000 -0.00093 -0.00093 2.26380 A1 1.75566 0.00130 0.00000 0.00440 0.00433 1.75999 A2 2.09666 -0.00020 0.00000 0.00003 0.00004 2.09670 A3 2.10683 -0.00023 0.00000 0.00193 0.00195 2.10877 A4 1.77008 -0.00022 0.00000 -0.00425 -0.00430 1.76578 A5 1.52468 -0.00053 0.00000 -0.00290 -0.00279 1.52189 A6 2.01205 0.00019 0.00000 -0.00101 -0.00103 2.01103 A7 2.20157 -0.00020 0.00000 0.02716 0.02723 2.22880 A8 2.05052 -0.00066 0.00000 -0.00289 -0.00289 2.04763 A9 2.16121 0.00021 0.00000 -0.00057 -0.00060 2.16061 A10 0.36666 0.00063 0.00000 0.00262 0.00374 0.37040 A11 1.75397 -0.00016 0.00000 -0.01222 -0.01256 1.74141 A12 2.03149 0.00046 0.00000 0.00666 0.00659 2.03807 A13 2.01904 0.00035 0.00000 0.01113 0.01118 2.03022 A14 2.05346 0.00016 0.00000 -0.00903 -0.00952 2.04395 A15 2.15005 -0.00007 0.00000 -0.00327 -0.00319 2.14686 A16 0.52453 0.00032 0.00000 0.01504 0.01564 0.54018 A17 1.83139 -0.00096 0.00000 -0.01947 -0.01970 1.81170 A18 2.04973 -0.00026 0.00000 0.01103 0.01141 2.06114 A19 1.75911 -0.00167 0.00000 -0.00656 -0.00661 1.75249 A20 1.73962 0.00115 0.00000 -0.00616 -0.00629 1.73333 A21 1.54116 0.00054 0.00000 0.00565 0.00577 1.54694 A22 2.11972 0.00015 0.00000 -0.00079 -0.00082 2.11890 A23 2.08618 -0.00010 0.00000 -0.00592 -0.00592 2.08025 A24 2.01272 -0.00003 0.00000 0.00979 0.00980 2.02252 A25 1.28630 0.00001 0.00000 0.01915 0.01940 1.30570 A26 1.68902 0.00039 0.00000 -0.01610 -0.01614 1.67288 A27 1.79958 -0.00066 0.00000 -0.00269 -0.00291 1.79667 A28 2.27107 -0.00018 0.00000 -0.00104 -0.00098 2.27008 A29 2.12736 -0.00027 0.00000 -0.00424 -0.00434 2.12302 A30 1.88472 0.00045 0.00000 0.00525 0.00528 1.89001 A31 1.65337 0.00046 0.00000 -0.00839 -0.00852 1.64484 A32 1.64821 0.00005 0.00000 0.01706 0.01689 1.66510 A33 1.36622 -0.00049 0.00000 -0.01874 -0.01844 1.34779 A34 2.26973 -0.00020 0.00000 0.00027 0.00033 2.27007 A35 1.88612 0.00034 0.00000 -0.00145 -0.00157 1.88454 A36 2.12722 -0.00014 0.00000 0.00108 0.00112 2.12833 A37 2.09241 0.00003 0.00000 -0.00175 -0.00173 2.09068 A38 2.09290 -0.00007 0.00000 -0.00383 -0.00386 2.08904 A39 1.78330 -0.00050 0.00000 -0.00658 -0.00667 1.77663 A40 2.00378 0.00003 0.00000 0.00882 0.00882 2.01261 A41 1.77630 0.00032 0.00000 0.00583 0.00577 1.78208 A42 1.55212 0.00024 0.00000 -0.00578 -0.00570 1.54642 A43 1.76989 0.00161 0.00000 -0.00041 -0.00049 1.76941 A44 2.10790 -0.00046 0.00000 0.00007 0.00005 2.10796 A45 2.07441 0.00010 0.00000 0.00436 0.00435 2.07877 A46 1.74758 -0.00062 0.00000 -0.00994 -0.01006 1.73753 A47 1.58471 -0.00039 0.00000 0.00389 0.00406 1.58877 A48 2.01130 0.00008 0.00000 -0.00139 -0.00140 2.00990 A49 1.87860 0.00039 0.00000 -0.00336 -0.00334 1.87526 A50 2.25742 0.00102 0.00000 0.01450 0.01447 2.27189 A51 2.14717 -0.00141 0.00000 -0.01112 -0.01115 2.13602 A52 1.87792 0.00041 0.00000 0.00049 0.00057 1.87849 A53 2.26266 0.00027 0.00000 0.00101 0.00097 2.26362 A54 2.14258 -0.00068 0.00000 -0.00150 -0.00154 2.14104 A55 1.89742 -0.00158 0.00000 -0.00094 -0.00096 1.89646 D1 -1.31057 0.00020 0.00000 -0.01117 -0.01122 -1.32179 D2 -1.70527 -0.00027 0.00000 -0.00183 -0.00150 -1.70677 D3 1.12497 -0.00014 0.00000 0.01147 0.01156 1.13653 D4 0.60862 0.00074 0.00000 -0.01335 -0.01351 0.59511 D5 0.21391 0.00027 0.00000 -0.00401 -0.00379 0.21013 D6 3.04416 0.00040 0.00000 0.00929 0.00927 3.05343 D7 -2.93794 0.00009 0.00000 -0.01083 -0.01098 -2.94891 D8 2.95055 -0.00037 0.00000 -0.00150 -0.00126 2.94929 D9 -0.50239 -0.00024 0.00000 0.01181 0.01180 -0.49059 D10 0.11725 -0.00019 0.00000 0.00171 0.00167 0.11893 D11 2.29613 -0.00020 0.00000 -0.00354 -0.00356 2.29257 D12 -1.97289 -0.00007 0.00000 0.00710 0.00706 -1.96582 D13 -2.04641 -0.00037 0.00000 0.00158 0.00159 -2.04482 D14 0.13247 -0.00038 0.00000 -0.00366 -0.00364 0.12883 D15 2.14664 -0.00025 0.00000 0.00697 0.00698 2.15362 D16 2.22498 -0.00045 0.00000 0.00338 0.00337 2.22835 D17 -1.87932 -0.00045 0.00000 -0.00186 -0.00186 -1.88119 D18 0.13484 -0.00033 0.00000 0.00877 0.00876 0.14360 D19 -1.76897 0.00044 0.00000 -0.04050 -0.04044 -1.80941 D20 0.49814 0.00013 0.00000 -0.03877 -0.03881 0.45934 D21 2.42325 0.00058 0.00000 -0.03854 -0.03851 2.38474 D22 -0.51076 -0.00007 0.00000 -0.12634 -0.12619 -0.63695 D23 1.75636 -0.00038 0.00000 -0.12461 -0.12456 1.63180 D24 -2.60172 0.00007 0.00000 -0.12438 -0.12426 -2.72598 D25 1.95278 0.00058 0.00000 -0.05914 -0.05918 1.89360 D26 -2.06329 0.00028 0.00000 -0.05741 -0.05754 -2.12083 D27 -0.13818 0.00072 0.00000 -0.05718 -0.05725 -0.19543 D28 -1.23916 -0.00004 0.00000 -0.01247 -0.01257 -1.25173 D29 3.13802 -0.00020 0.00000 0.00009 0.00017 3.13819 D30 0.45936 0.00047 0.00000 -0.00695 -0.00688 0.45248 D31 1.34041 -0.00036 0.00000 0.01817 0.01789 1.35830 D32 -0.56559 -0.00052 0.00000 0.03073 0.03063 -0.53496 D33 3.03894 0.00015 0.00000 0.02369 0.02358 3.06251 D34 1.59418 -0.00009 0.00000 -0.00084 -0.00111 1.59307 D35 -0.31182 -0.00025 0.00000 0.01172 0.01164 -0.30019 D36 -2.99048 0.00042 0.00000 0.00468 0.00458 -2.98590 D37 1.04794 -0.00006 0.00000 -0.02244 -0.02274 1.02520 D38 -0.84548 -0.00036 0.00000 -0.00982 -0.00998 -0.85546 D39 2.69209 -0.00042 0.00000 -0.02101 -0.02117 2.67092 D40 1.63546 0.00040 0.00000 -0.00366 -0.00377 1.63169 D41 -0.25796 0.00010 0.00000 0.00895 0.00899 -0.24897 D42 -3.00358 0.00004 0.00000 -0.00223 -0.00220 -3.00578 D43 -1.23860 0.00121 0.00000 0.00026 0.00013 -1.23848 D44 -3.13202 0.00090 0.00000 0.01288 0.01289 -3.11914 D45 0.40554 0.00085 0.00000 0.00169 0.00170 0.40724 D46 -1.88082 0.00004 0.00000 -0.02531 -0.02523 -1.90605 D47 0.40279 -0.00007 0.00000 -0.02349 -0.02343 0.37936 D48 2.52621 -0.00021 0.00000 -0.02504 -0.02510 2.50111 D49 2.63303 0.00026 0.00000 0.00915 0.00901 2.64204 D50 -1.36655 0.00014 0.00000 0.01098 0.01082 -1.35574 D51 0.75687 0.00001 0.00000 0.00943 0.00915 0.76602 D52 0.54848 -0.00073 0.00000 -0.03972 -0.03966 0.50882 D53 2.83208 -0.00084 0.00000 -0.03790 -0.03786 2.79423 D54 -1.32768 -0.00098 0.00000 -0.03945 -0.03952 -1.36720 D55 3.08635 -0.00025 0.00000 -0.00012 -0.00010 3.08625 D56 -0.53091 -0.00028 0.00000 0.00993 0.00996 -0.52096 D57 1.14216 -0.00031 0.00000 -0.00194 -0.00180 1.14036 D58 0.72551 0.00041 0.00000 0.00899 0.00883 0.73435 D59 -2.89175 0.00039 0.00000 0.01904 0.01889 -2.87286 D60 -1.21868 0.00035 0.00000 0.00717 0.00713 -1.21154 D61 0.21176 0.00049 0.00000 0.00665 0.00685 0.21861 D62 2.87768 0.00047 0.00000 0.01670 0.01690 2.89458 D63 -1.73243 0.00043 0.00000 0.00484 0.00515 -1.72728 D64 0.46772 -0.00017 0.00000 0.01145 0.01087 0.47860 D65 -1.27484 -0.00060 0.00000 -0.00396 -0.00421 -1.27906 D66 1.84998 -0.00053 0.00000 -0.01095 -0.01123 1.83875 D67 1.76561 0.00019 0.00000 0.02315 0.02285 1.78846 D68 0.02304 -0.00023 0.00000 0.00774 0.00777 0.03080 D69 -3.13532 -0.00017 0.00000 0.00075 0.00075 -3.13457 D70 -1.38550 0.00029 0.00000 0.01919 0.01890 -1.36659 D71 -3.12806 -0.00013 0.00000 0.00378 0.00382 -3.12425 D72 -0.00324 -0.00006 0.00000 -0.00321 -0.00320 -0.00644 D73 -1.77340 -0.00023 0.00000 0.02147 0.02158 -1.75182 D74 1.37023 -0.00041 0.00000 0.01177 0.01183 1.38206 D75 3.13477 0.00018 0.00000 0.00088 0.00086 3.13563 D76 -0.00479 -0.00001 0.00000 -0.00882 -0.00888 -0.01367 D77 0.00174 0.00008 0.00000 0.00443 0.00439 0.00614 D78 -3.13781 -0.00010 0.00000 -0.00527 -0.00535 3.14002 D79 1.59541 0.00030 0.00000 -0.01378 -0.01380 1.58161 D80 -1.53737 0.00013 0.00000 -0.01390 -0.01392 -1.55129 D81 0.00369 0.00003 0.00000 0.00095 0.00095 0.00464 D82 -3.12909 -0.00014 0.00000 0.00083 0.00083 -3.12826 D83 3.13017 0.00009 0.00000 -0.00535 -0.00538 3.12479 D84 -0.00261 -0.00008 0.00000 -0.00548 -0.00550 -0.00811 D85 0.10579 -0.00010 0.00000 0.00420 0.00419 0.10998 D86 2.27856 -0.00026 0.00000 0.00048 0.00043 2.27899 D87 -1.98304 -0.00032 0.00000 -0.00116 -0.00121 -1.98425 D88 -2.06626 -0.00006 0.00000 0.00640 0.00644 -2.05982 D89 0.10651 -0.00022 0.00000 0.00268 0.00268 0.10920 D90 2.12809 -0.00028 0.00000 0.00104 0.00105 2.12914 D91 2.20740 -0.00017 0.00000 -0.00181 -0.00177 2.20564 D92 -1.90301 -0.00032 0.00000 -0.00553 -0.00553 -1.90853 D93 0.11857 -0.00039 0.00000 -0.00717 -0.00716 0.11141 D94 0.00063 -0.00007 0.00000 -0.00378 -0.00373 -0.00310 D95 3.14034 0.00011 0.00000 0.00520 0.00512 -3.13772 D96 -0.00254 0.00003 0.00000 0.00189 0.00185 -0.00069 D97 3.13098 0.00019 0.00000 0.00202 0.00198 3.13296 Item Value Threshold Converged? Maximum Force 0.007143 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.196304 0.001800 NO RMS Displacement 0.043926 0.001200 NO Predicted change in Energy=-7.415087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828645 -1.448275 0.328917 2 6 0 -0.445140 -1.520386 0.368119 3 6 0 -0.852035 1.291835 0.814502 4 6 0 -2.168301 0.832824 0.825931 5 1 0 -2.352862 -1.537604 -0.618625 6 1 0 -2.422608 -1.673650 1.209299 7 1 0 -2.861812 1.084533 0.030234 8 1 0 -2.616888 0.533769 1.768914 9 6 0 2.149762 -0.218795 -2.380617 10 1 0 2.119249 -1.293789 -2.505876 11 6 0 1.349919 0.731565 -2.884346 12 1 0 0.473259 0.643156 -3.512418 13 1 0 -0.477622 1.705014 -0.123497 14 1 0 0.086619 -1.464838 -0.583589 15 6 0 0.079721 0.965749 1.811396 16 1 0 1.105942 1.309842 1.723971 17 1 0 -0.261042 0.774705 2.824089 18 6 0 0.306778 -1.315888 1.517751 19 1 0 1.390734 -1.387564 1.493238 20 1 0 -0.147086 -1.505594 2.487078 21 6 0 3.200931 0.442069 -1.560119 22 6 0 1.844748 2.051481 -2.403080 23 8 0 2.965565 1.817680 -1.607265 24 8 0 4.108470 -0.033315 -0.936747 25 8 0 1.414119 3.150644 -2.606752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385937 0.000000 3 C 2.949197 2.876353 0.000000 4 C 2.359195 2.952367 1.394051 0.000000 5 H 1.086563 2.147874 3.508854 2.782037 0.000000 6 H 1.085661 2.154404 3.378855 2.548343 1.834306 7 H 2.751684 3.569324 2.167314 1.085103 2.748754 8 H 2.573600 3.301252 2.144824 1.086223 3.171850 9 C 4.967989 3.997900 4.636978 5.480285 5.011736 10 H 4.862693 3.858404 5.151590 5.831510 4.860138 11 C 5.017970 4.344197 4.340965 5.114126 4.898286 12 H 4.942540 4.536842 4.571588 5.082823 4.595292 13 H 3.460227 3.262812 1.091212 2.126153 3.778392 14 H 2.121598 1.091605 3.230321 3.514351 2.440818 15 C 3.415716 2.922224 1.402961 2.458133 4.253144 16 H 4.262064 3.500626 2.158966 3.428512 5.055594 17 H 3.691192 3.366470 2.157576 2.762906 4.644864 18 C 2.447628 1.388832 2.938983 3.349865 3.418618 19 H 3.423993 2.157305 3.559476 4.247605 4.300812 20 H 2.736528 2.139870 3.334677 3.508977 3.809444 21 C 5.695480 4.567621 4.773621 5.888513 5.970773 22 C 5.762457 5.067678 4.266443 5.293033 5.803941 23 O 6.115530 5.165049 4.551432 5.766018 6.365611 24 O 6.233246 4.964818 5.424897 6.576860 6.641754 25 O 6.346946 5.841680 4.505064 5.476252 6.334229 6 7 8 9 10 6 H 0.000000 7 H 3.031611 0.000000 8 H 2.285521 1.840200 0.000000 9 C 5.992551 5.711982 6.364425 0.000000 10 H 5.880076 6.074474 6.636624 1.082697 0.000000 11 C 6.064235 5.134008 6.117802 1.340401 2.199356 12 H 6.004019 4.885478 6.119921 2.198771 2.733891 13 H 4.120035 2.468398 3.086988 3.962168 4.627341 14 H 3.090999 3.945798 4.103371 3.006408 2.802861 15 C 3.686543 3.440823 2.731321 4.822985 5.282425 16 H 4.649385 4.320021 3.803127 4.502659 5.069250 17 H 3.643399 3.829572 2.592576 5.821338 6.192978 18 C 2.769962 4.244371 3.468737 4.449435 4.413061 19 H 3.834585 5.131840 4.452925 4.116904 4.066010 20 H 2.615141 4.484928 3.282481 5.534060 5.487324 21 C 6.615900 6.300701 6.703572 1.488258 2.253374 22 C 6.718349 5.385881 6.294059 2.290783 3.358086 23 O 7.011050 6.097313 6.649119 2.326121 3.347386 24 O 7.067616 7.125270 7.271356 2.440430 2.829834 25 O 7.249588 5.431951 6.499500 3.456216 4.501152 11 12 13 14 15 11 C 0.000000 12 H 1.082046 0.000000 13 H 3.451057 3.676480 0.000000 14 H 3.422513 3.629210 3.252386 0.000000 15 C 4.870137 5.348077 2.144984 3.412295 0.000000 16 H 4.650862 5.316439 2.465152 3.750028 1.085897 17 H 5.931550 6.380268 3.098490 4.092517 1.085433 18 C 4.965749 5.400756 3.526305 2.118086 2.311633 19 H 4.863703 5.479249 3.958361 2.453548 2.712574 20 H 6.008169 6.402804 4.151188 3.079818 2.572066 21 C 2.294260 3.360371 4.146163 3.780059 4.624208 22 C 1.489514 2.257209 3.272605 4.331981 4.696375 23 O 2.328281 3.349732 3.750973 4.484548 4.554242 24 O 3.462338 4.506268 4.971459 4.283604 4.978075 25 O 2.435801 2.827180 3.440216 5.211346 5.106311 16 17 18 19 20 16 H 0.000000 17 H 1.834469 0.000000 18 C 2.752389 2.529727 0.000000 19 H 2.722195 3.029015 1.086599 0.000000 20 H 3.174759 2.307883 1.087003 1.834813 0.000000 21 C 3.990897 5.596176 4.576004 3.993415 5.602001 22 C 4.257748 5.778218 5.392350 5.216747 6.366618 23 O 3.848796 5.579936 5.162763 4.729355 6.123429 24 O 4.230682 5.821462 4.703447 3.889076 5.656849 25 O 4.715791 6.159974 6.179614 6.116028 7.075664 21 22 23 24 25 21 C 0.000000 22 C 2.267161 0.000000 23 O 1.396397 1.394351 0.000000 24 O 1.199254 3.408950 2.276403 0.000000 25 O 3.409474 1.197950 2.276566 4.492888 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.157162 -0.256334 -1.385100 2 6 0 -2.193768 -1.099670 -0.854554 3 6 0 -1.866028 1.215646 0.820350 4 6 0 -2.979943 1.591355 0.071074 5 1 0 -2.995229 0.218803 -2.348761 6 1 0 -4.194949 -0.332947 -1.075606 7 1 0 -2.924931 2.388700 -0.662862 8 1 0 -3.972899 1.358798 0.445020 9 6 0 1.777220 -0.807119 -1.213547 10 1 0 1.488667 -1.599776 -1.892269 11 6 0 1.800312 0.520408 -1.397435 12 1 0 1.512019 1.109426 -2.258113 13 1 0 -0.893926 1.577998 0.482027 14 1 0 -1.212290 -1.102425 -1.332358 15 6 0 -1.892452 0.172981 1.758674 16 1 0 -0.980891 -0.109941 2.276540 17 1 0 -2.814485 -0.053853 2.284570 18 6 0 -2.275043 -1.665812 0.411041 19 1 0 -1.491666 -2.323826 0.777151 20 1 0 -3.252993 -1.816639 0.860975 21 6 0 2.258677 -1.096148 0.164703 22 6 0 2.290462 1.150249 -0.139777 23 8 0 2.553038 0.127117 0.770426 24 8 0 2.392974 -2.143352 0.733509 25 8 0 2.448977 2.307779 0.124953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0304362 0.4319602 0.3821393 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.5644799640 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006525 0.002558 -0.002251 Ang= -0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831243557 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064574 0.003100085 -0.000531227 2 6 -0.001518384 -0.003459868 -0.001901149 3 6 -0.006027536 -0.001036107 0.006573111 4 6 0.010581106 -0.000429280 -0.000201201 5 1 -0.000192186 -0.000739039 0.000373492 6 1 0.000899630 -0.000231321 0.000395151 7 1 0.000184908 0.000962950 -0.000152455 8 1 -0.000801641 0.000577869 -0.000339665 9 6 -0.002042118 0.001246205 -0.003527448 10 1 -0.000781152 0.000317241 -0.000118973 11 6 0.002643301 -0.003705437 0.002912290 12 1 0.000472968 -0.000452742 -0.000626916 13 1 0.000809834 -0.000454254 0.000583424 14 1 -0.000860575 0.000087504 -0.000056729 15 6 -0.004731225 -0.005178472 -0.007816566 16 1 0.000140639 0.000342265 0.000465335 17 1 -0.000342151 0.000037760 0.000000940 18 6 0.001544743 0.006632851 0.003155045 19 1 -0.000428680 -0.000249316 -0.000338992 20 1 0.000453647 0.000197227 -0.000014742 21 6 0.001744679 0.002743413 0.002399990 22 6 0.000625554 0.000214712 0.001441465 23 8 -0.000023218 -0.000706343 -0.000652644 24 8 -0.002338279 0.000069179 -0.001835323 25 8 -0.000078436 0.000112916 -0.000186217 ------------------------------------------------------------------- Cartesian Forces: Max 0.010581106 RMS 0.002507706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009248884 RMS 0.001152965 Search for a saddle point. Step number 74 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01896 -0.00341 0.00296 0.00613 0.00807 Eigenvalues --- 0.01123 0.01228 0.01454 0.01781 0.02052 Eigenvalues --- 0.02401 0.02756 0.03053 0.03200 0.03379 Eigenvalues --- 0.03612 0.04023 0.04101 0.04313 0.04462 Eigenvalues --- 0.04671 0.05021 0.05153 0.05303 0.05331 Eigenvalues --- 0.05695 0.05832 0.06308 0.06420 0.06586 Eigenvalues --- 0.06962 0.07204 0.07888 0.09221 0.09885 Eigenvalues --- 0.10032 0.10530 0.10840 0.13279 0.14355 Eigenvalues --- 0.15686 0.16478 0.17728 0.20754 0.21396 Eigenvalues --- 0.23655 0.25456 0.26790 0.27627 0.28038 Eigenvalues --- 0.28194 0.28576 0.28727 0.28930 0.28988 Eigenvalues --- 0.29123 0.29336 0.29362 0.29492 0.29784 Eigenvalues --- 0.30828 0.32259 0.34964 0.39171 0.42592 Eigenvalues --- 0.44054 0.65249 0.80268 4.52086 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D42 1 0.50867 -0.25687 -0.21256 -0.20317 -0.19436 D21 D9 D19 D20 D4 1 0.17470 0.17257 0.16812 0.16216 -0.14816 RFO step: Lambda0=7.114640401D-07 Lambda=-3.56113150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.03597111 RMS(Int)= 0.00294161 Iteration 2 RMS(Cart)= 0.00500590 RMS(Int)= 0.00013771 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00013765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61904 -0.00154 0.00000 -0.00725 -0.00726 2.61178 R2 4.45823 -0.00089 0.00000 0.04222 0.04204 4.50028 R3 2.05331 -0.00017 0.00000 -0.00057 -0.00057 2.05274 R4 2.05160 -0.00012 0.00000 -0.00089 -0.00089 2.05071 R5 7.55494 -0.00011 0.00000 0.15003 0.15002 7.70496 R6 2.06284 -0.00037 0.00000 -0.00029 -0.00029 2.06254 R7 2.62451 0.00209 0.00000 0.01460 0.01464 2.63915 R8 2.63437 -0.00925 0.00000 -0.03421 -0.03426 2.60011 R9 8.20323 0.00044 0.00000 0.24210 0.24213 8.44536 R10 2.06209 -0.00039 0.00000 0.00096 0.00096 2.06306 R11 2.65121 -0.00714 0.00000 -0.02465 -0.02465 2.62656 R12 2.05055 0.00022 0.00000 0.00125 0.00125 2.05180 R13 2.05266 -0.00012 0.00000 0.00004 0.00004 2.05270 R14 2.04600 -0.00028 0.00000 -0.00128 -0.00128 2.04472 R15 2.53299 -0.00485 0.00000 0.00110 0.00125 2.53424 R16 2.81240 0.00103 0.00000 0.00845 0.00847 2.82087 R17 2.04477 0.00002 0.00000 0.00078 0.00078 2.04555 R18 2.81477 0.00102 0.00000 0.00235 0.00238 2.81715 R19 2.05205 0.00020 0.00000 0.00215 0.00215 2.05420 R20 2.05117 0.00010 0.00000 0.00204 0.00204 2.05321 R21 4.36835 -0.00462 0.00000 -0.00033 -0.00022 4.36813 R22 2.05337 -0.00040 0.00000 -0.00118 -0.00118 2.05219 R23 2.05414 -0.00024 0.00000 -0.00007 -0.00007 2.05407 R24 2.63881 -0.00148 0.00000 -0.01222 -0.01229 2.62652 R25 2.26626 -0.00275 0.00000 -0.00562 -0.00562 2.26064 R26 2.63494 -0.00108 0.00000 0.00158 0.00152 2.63646 R27 2.26380 0.00016 0.00000 -0.00188 -0.00188 2.26192 A1 1.75999 -0.00130 0.00000 -0.00758 -0.00761 1.75238 A2 2.09670 0.00008 0.00000 0.00273 0.00268 2.09939 A3 2.10877 -0.00023 0.00000 0.00057 0.00049 2.10926 A4 1.76578 0.00101 0.00000 0.00166 0.00164 1.76742 A5 1.52189 0.00050 0.00000 -0.01118 -0.01112 1.51077 A6 2.01103 0.00010 0.00000 0.00330 0.00326 2.01429 A7 2.22880 0.00009 0.00000 0.02965 0.02983 2.25863 A8 2.04763 -0.00019 0.00000 -0.00218 -0.00222 2.04542 A9 2.16061 -0.00034 0.00000 0.00275 0.00277 2.16338 A10 0.37040 0.00050 0.00000 0.00509 0.00635 0.37675 A11 1.74141 -0.00024 0.00000 -0.02104 -0.02139 1.72001 A12 2.03807 0.00036 0.00000 0.00063 0.00057 2.03864 A13 2.03022 0.00036 0.00000 0.01644 0.01656 2.04679 A14 2.04395 0.00031 0.00000 -0.00192 -0.00213 2.04181 A15 2.14686 0.00030 0.00000 0.00376 0.00385 2.15070 A16 0.54018 0.00002 0.00000 0.00891 0.00925 0.54943 A17 1.81170 -0.00079 0.00000 -0.02058 -0.02076 1.79093 A18 2.06114 -0.00068 0.00000 -0.00100 -0.00088 2.06026 A19 1.75249 0.00131 0.00000 -0.00593 -0.00602 1.74647 A20 1.73333 -0.00016 0.00000 -0.00899 -0.00900 1.72433 A21 1.54694 -0.00030 0.00000 -0.00511 -0.00493 1.54201 A22 2.11890 -0.00039 0.00000 0.00387 0.00382 2.12272 A23 2.08025 0.00006 0.00000 0.00893 0.00884 2.08910 A24 2.02252 -0.00001 0.00000 -0.00539 -0.00550 2.01702 A25 1.30570 0.00021 0.00000 0.01817 0.01823 1.32393 A26 1.67288 -0.00002 0.00000 -0.01321 -0.01320 1.65968 A27 1.79667 -0.00046 0.00000 -0.00082 -0.00099 1.79568 A28 2.27008 -0.00007 0.00000 -0.00266 -0.00255 2.26753 A29 2.12302 0.00032 0.00000 0.00648 0.00639 2.12941 A30 1.89001 -0.00025 0.00000 -0.00389 -0.00393 1.88608 A31 1.64484 0.00042 0.00000 -0.00733 -0.00739 1.63746 A32 1.66510 0.00001 0.00000 0.01514 0.01509 1.68019 A33 1.34779 -0.00019 0.00000 -0.01118 -0.01107 1.33671 A34 2.27007 -0.00035 0.00000 -0.00056 -0.00048 2.26958 A35 1.88454 0.00041 0.00000 -0.00045 -0.00053 1.88401 A36 2.12833 -0.00006 0.00000 0.00101 0.00100 2.12933 A37 2.09068 -0.00029 0.00000 0.00126 0.00128 2.09196 A38 2.08904 -0.00020 0.00000 0.00157 0.00154 2.09058 A39 1.77663 0.00224 0.00000 0.00693 0.00687 1.78350 A40 2.01261 0.00017 0.00000 -0.00626 -0.00627 2.00634 A41 1.78208 -0.00083 0.00000 -0.00237 -0.00246 1.77961 A42 1.54642 -0.00080 0.00000 0.00247 0.00258 1.54900 A43 1.76941 -0.00118 0.00000 -0.00590 -0.00595 1.76346 A44 2.10796 -0.00007 0.00000 -0.00106 -0.00107 2.10688 A45 2.07877 0.00027 0.00000 -0.00072 -0.00069 2.07807 A46 1.73753 0.00100 0.00000 0.00113 0.00101 1.73854 A47 1.58877 0.00002 0.00000 0.00883 0.00898 1.59774 A48 2.00990 -0.00011 0.00000 0.00032 0.00029 2.01019 A49 1.87526 0.00072 0.00000 0.00318 0.00324 1.87849 A50 2.27189 -0.00163 0.00000 -0.01443 -0.01446 2.25742 A51 2.13602 0.00091 0.00000 0.01128 0.01125 2.14727 A52 1.87849 0.00022 0.00000 0.00011 0.00018 1.87867 A53 2.26362 -0.00024 0.00000 -0.00011 -0.00014 2.26348 A54 2.14104 0.00002 0.00000 0.00000 -0.00004 2.14100 A55 1.89646 -0.00110 0.00000 0.00101 0.00098 1.89744 D1 -1.32179 0.00026 0.00000 -0.01506 -0.01525 -1.33704 D2 -1.70677 -0.00022 0.00000 -0.00456 -0.00421 -1.71098 D3 1.13653 -0.00082 0.00000 0.00020 0.00028 1.13681 D4 0.59511 0.00064 0.00000 -0.01709 -0.01736 0.57775 D5 0.21013 0.00015 0.00000 -0.00659 -0.00632 0.20380 D6 3.05343 -0.00044 0.00000 -0.00184 -0.00184 3.05160 D7 -2.94891 0.00052 0.00000 0.00268 0.00243 -2.94648 D8 2.94929 0.00003 0.00000 0.01318 0.01347 2.96276 D9 -0.49059 -0.00056 0.00000 0.01793 0.01796 -0.47263 D10 0.11893 -0.00029 0.00000 -0.00279 -0.00287 0.11606 D11 2.29257 -0.00033 0.00000 -0.00361 -0.00367 2.28890 D12 -1.96582 -0.00039 0.00000 -0.01043 -0.01049 -1.97631 D13 -2.04482 -0.00026 0.00000 -0.00357 -0.00358 -2.04839 D14 0.12883 -0.00030 0.00000 -0.00438 -0.00438 0.12445 D15 2.15362 -0.00037 0.00000 -0.01121 -0.01120 2.14242 D16 2.22835 -0.00050 0.00000 -0.00481 -0.00481 2.22355 D17 -1.88119 -0.00054 0.00000 -0.00563 -0.00561 -1.88680 D18 0.14360 -0.00061 0.00000 -0.01245 -0.01243 0.13118 D19 -1.80941 0.00004 0.00000 -0.02118 -0.02113 -1.83054 D20 0.45934 -0.00005 0.00000 -0.02211 -0.02205 0.43728 D21 2.38474 -0.00040 0.00000 -0.03007 -0.03001 2.35472 D22 -0.63695 0.00006 0.00000 -0.11122 -0.11106 -0.74801 D23 1.63180 -0.00002 0.00000 -0.11215 -0.11198 1.51982 D24 -2.72598 -0.00038 0.00000 -0.12011 -0.11995 -2.84593 D25 1.89360 0.00099 0.00000 -0.03639 -0.03639 1.85721 D26 -2.12083 0.00091 0.00000 -0.03733 -0.03731 -2.15814 D27 -0.19543 0.00055 0.00000 -0.04529 -0.04528 -0.24071 D28 -1.25173 0.00097 0.00000 0.00323 0.00314 -1.24859 D29 3.13819 0.00058 0.00000 0.00638 0.00645 -3.13854 D30 0.45248 0.00038 0.00000 0.00996 0.01001 0.46249 D31 1.35830 0.00026 0.00000 0.02986 0.02971 1.38801 D32 -0.53496 -0.00013 0.00000 0.03300 0.03302 -0.50194 D33 3.06251 -0.00033 0.00000 0.03658 0.03659 3.09910 D34 1.59307 0.00029 0.00000 0.00752 0.00717 1.60024 D35 -0.30019 -0.00010 0.00000 0.01066 0.01048 -0.28971 D36 -2.98590 -0.00030 0.00000 0.01424 0.01405 -2.97186 D37 1.02520 -0.00017 0.00000 -0.01702 -0.01719 1.00801 D38 -0.85546 -0.00075 0.00000 -0.00328 -0.00334 -0.85879 D39 2.67092 0.00024 0.00000 -0.02436 -0.02448 2.64644 D40 1.63169 -0.00004 0.00000 -0.00415 -0.00423 1.62746 D41 -0.24897 -0.00061 0.00000 0.00959 0.00963 -0.23935 D42 -3.00578 0.00038 0.00000 -0.01149 -0.01152 -3.01730 D43 -1.23848 0.00034 0.00000 -0.00754 -0.00763 -1.24610 D44 -3.11914 -0.00023 0.00000 0.00619 0.00622 -3.11291 D45 0.40724 0.00076 0.00000 -0.01489 -0.01492 0.39232 D46 -1.90605 0.00005 0.00000 -0.02284 -0.02285 -1.92890 D47 0.37936 -0.00022 0.00000 -0.02207 -0.02205 0.35731 D48 2.50111 -0.00028 0.00000 -0.02388 -0.02394 2.47717 D49 2.64204 0.00002 0.00000 0.00534 0.00527 2.64731 D50 -1.35574 -0.00026 0.00000 0.00611 0.00607 -1.34966 D51 0.76602 -0.00031 0.00000 0.00431 0.00418 0.77020 D52 0.50882 0.00002 0.00000 -0.02316 -0.02328 0.48554 D53 2.79423 -0.00025 0.00000 -0.02240 -0.02247 2.77175 D54 -1.36720 -0.00031 0.00000 -0.02420 -0.02437 -1.39157 D55 3.08625 0.00036 0.00000 0.01911 0.01913 3.10538 D56 -0.52096 -0.00038 0.00000 0.00922 0.00925 -0.51171 D57 1.14036 -0.00005 0.00000 0.01664 0.01679 1.15715 D58 0.73435 0.00041 0.00000 0.01374 0.01374 0.74808 D59 -2.87286 -0.00033 0.00000 0.00385 0.00385 -2.86901 D60 -1.21154 0.00000 0.00000 0.01127 0.01139 -1.20015 D61 0.21861 0.00059 0.00000 0.01580 0.01587 0.23447 D62 2.89458 -0.00014 0.00000 0.00591 0.00598 2.90057 D63 -1.72728 0.00019 0.00000 0.01334 0.01352 -1.71376 D64 0.47860 -0.00036 0.00000 0.00256 0.00238 0.48097 D65 -1.27906 -0.00065 0.00000 -0.01104 -0.01111 -1.29016 D66 1.83875 -0.00042 0.00000 -0.01152 -0.01160 1.82715 D67 1.78846 -0.00008 0.00000 0.01558 0.01547 1.80393 D68 0.03080 -0.00037 0.00000 0.00198 0.00198 0.03279 D69 -3.13457 -0.00015 0.00000 0.00150 0.00149 -3.13308 D70 -1.36659 0.00019 0.00000 0.00912 0.00903 -1.35756 D71 -3.12425 -0.00010 0.00000 -0.00447 -0.00446 -3.12870 D72 -0.00644 0.00013 0.00000 -0.00495 -0.00495 -0.01139 D73 -1.75182 0.00007 0.00000 0.02102 0.02105 -1.73078 D74 1.38206 0.00019 0.00000 0.02721 0.02720 1.40927 D75 3.13563 0.00004 0.00000 -0.00077 -0.00079 3.13485 D76 -0.01367 0.00016 0.00000 0.00542 0.00537 -0.00830 D77 0.00614 -0.00020 0.00000 0.00511 0.00511 0.01125 D78 3.14002 -0.00008 0.00000 0.01129 0.01127 -3.13189 D79 1.58161 0.00030 0.00000 -0.00816 -0.00817 1.57344 D80 -1.55129 0.00008 0.00000 -0.00844 -0.00846 -1.55975 D81 0.00464 0.00000 0.00000 0.00322 0.00325 0.00789 D82 -3.12826 -0.00021 0.00000 0.00295 0.00296 -3.12529 D83 3.12479 0.00020 0.00000 0.00277 0.00278 3.12757 D84 -0.00811 -0.00001 0.00000 0.00249 0.00249 -0.00562 D85 0.10998 0.00009 0.00000 -0.00659 -0.00657 0.10341 D86 2.27899 -0.00003 0.00000 -0.00934 -0.00938 2.26961 D87 -1.98425 -0.00004 0.00000 -0.00718 -0.00719 -1.99144 D88 -2.05982 -0.00017 0.00000 -0.00982 -0.00976 -2.06958 D89 0.10920 -0.00029 0.00000 -0.01257 -0.01257 0.09662 D90 2.12914 -0.00029 0.00000 -0.01041 -0.01039 2.11875 D91 2.20564 -0.00009 0.00000 -0.00378 -0.00373 2.20191 D92 -1.90853 -0.00021 0.00000 -0.00653 -0.00654 -1.91507 D93 0.11141 -0.00022 0.00000 -0.00437 -0.00435 0.10706 D94 -0.00310 0.00020 0.00000 -0.00300 -0.00299 -0.00609 D95 -3.13772 0.00010 0.00000 -0.00846 -0.00853 3.13693 D96 -0.00069 -0.00012 0.00000 0.00007 0.00005 -0.00064 D97 3.13296 0.00007 0.00000 0.00032 0.00031 3.13327 Item Value Threshold Converged? Maximum Force 0.009249 0.000450 NO RMS Force 0.001153 0.000300 NO Maximum Displacement 0.163322 0.001800 NO RMS Displacement 0.039536 0.001200 NO Predicted change in Energy=-8.546622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.859511 -1.448416 0.343570 2 6 0 -0.479157 -1.514795 0.363631 3 6 0 -0.884296 1.288801 0.859697 4 6 0 -2.187512 0.848025 0.882134 5 1 0 -2.398032 -1.524881 -0.596702 6 1 0 -2.440405 -1.672331 1.232422 7 1 0 -2.888986 1.104821 0.094178 8 1 0 -2.632540 0.531802 1.821216 9 6 0 2.215201 -0.220174 -2.409215 10 1 0 2.205675 -1.295209 -2.531605 11 6 0 1.407254 0.712876 -2.933705 12 1 0 0.544121 0.604221 -3.577845 13 1 0 -0.519008 1.707419 -0.080080 14 1 0 0.037425 -1.447846 -0.595497 15 6 0 0.049986 0.953393 1.832575 16 1 0 1.074677 1.304996 1.742987 17 1 0 -0.277819 0.750333 2.848362 18 6 0 0.294404 -1.322470 1.510386 19 1 0 1.377706 -1.383921 1.465465 20 1 0 -0.140936 -1.536668 2.483058 21 6 0 3.242818 0.472264 -1.576861 22 6 0 1.869061 2.045088 -2.449612 23 8 0 2.981718 1.836208 -1.634246 24 8 0 4.148798 0.007658 -0.948825 25 8 0 1.421130 3.133975 -2.664979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382094 0.000000 3 C 2.951235 2.875825 0.000000 4 C 2.381444 2.961459 1.375921 0.000000 5 H 1.086261 2.145792 3.511311 2.803918 0.000000 6 H 1.085188 2.150838 3.365813 2.557117 1.835546 7 H 2.764242 3.569632 2.153753 1.085765 2.762912 8 H 2.588875 3.309105 2.133993 1.086243 3.182965 9 C 5.068499 4.077290 4.750755 5.599813 5.125367 10 H 4.981550 3.954609 5.265544 5.962143 4.999072 11 C 5.107198 4.403805 4.469093 5.244162 4.994932 12 H 5.036692 4.590487 4.711773 5.235711 4.698570 13 H 3.454811 3.252866 1.091722 2.109104 3.774307 14 H 2.116651 1.091452 3.233635 3.522039 2.436675 15 C 3.410572 2.920572 1.389918 2.433277 4.246884 16 H 4.260176 3.502605 2.148962 3.404669 5.053915 17 H 3.689204 3.368269 2.147685 2.742722 4.641161 18 C 2.452890 1.396578 2.937936 3.356435 3.424909 19 H 3.426715 2.163124 3.553456 4.246485 4.304486 20 H 2.745668 2.146355 3.342328 3.526782 3.818316 21 C 5.780209 4.644030 4.861750 5.972967 6.063702 22 C 5.823116 5.108937 4.370866 5.384168 5.863961 23 O 6.175598 5.215208 4.633084 5.833491 6.427685 24 O 6.315870 5.045629 5.499465 6.648868 6.733027 25 O 6.388449 5.864694 4.598151 5.552465 6.369357 6 7 8 9 10 6 H 0.000000 7 H 3.034699 0.000000 8 H 2.289497 1.837601 0.000000 9 C 6.086456 5.837407 6.477856 0.000000 10 H 5.991342 6.213731 6.759685 1.082021 0.000000 11 C 6.152260 5.270615 6.241955 1.341063 2.198082 12 H 6.101537 5.051790 6.264686 2.199507 2.731888 13 H 4.103308 2.451589 3.076365 4.076320 4.738106 14 H 3.087284 3.944064 4.109528 3.088602 2.910862 15 C 3.668332 3.417970 2.715477 4.904916 5.361835 16 H 4.634755 4.297589 3.787798 4.568120 5.129557 17 H 3.627305 3.811743 2.578274 5.899081 6.268655 18 C 2.771073 4.246335 3.478785 4.501976 4.471173 19 H 3.836073 5.126298 4.458546 4.131446 4.082887 20 H 2.621078 4.498443 3.305253 5.587385 5.541816 21 C 6.692561 6.386824 6.787511 1.492742 2.260788 22 C 6.778500 5.476676 6.387051 2.291911 3.358216 23 O 7.065907 6.163404 6.720238 2.327409 3.348622 24 O 7.141274 7.198752 7.344005 2.433812 2.824603 25 O 7.293953 5.505226 6.582514 3.456339 4.500108 11 12 13 14 15 11 C 0.000000 12 H 1.082460 0.000000 13 H 3.583682 3.818592 0.000000 14 H 3.465886 3.655423 3.245145 0.000000 15 C 4.961598 5.444147 2.133204 3.414915 0.000000 16 H 4.725745 5.392942 2.454659 3.757996 1.087034 17 H 6.022722 6.480206 3.090301 4.097748 1.086514 18 C 5.013085 5.446521 3.517308 2.125206 2.311515 19 H 4.873410 5.484756 3.942413 2.459269 2.713051 20 H 6.066190 6.464306 4.151713 3.084996 2.580695 21 C 2.295260 3.362189 4.232883 3.863216 4.695733 22 C 1.490772 2.259307 3.381061 4.358121 4.778907 23 O 2.330109 3.352200 3.832376 4.531321 4.625285 24 O 3.457332 4.501258 5.043046 4.375697 5.042902 25 O 2.436007 2.828803 3.532831 5.214449 5.182949 16 17 18 19 20 16 H 0.000000 17 H 1.832690 0.000000 18 C 2.750729 2.532615 0.000000 19 H 2.720132 3.034504 1.085973 0.000000 20 H 3.178124 2.320035 1.086964 1.834421 0.000000 21 C 4.051625 5.661696 4.630908 4.022413 5.654072 22 C 4.330897 5.861230 5.431535 5.227557 6.418745 23 O 3.914677 5.647786 5.204577 4.748715 6.170855 24 O 4.287091 5.879212 4.761651 3.929916 5.706538 25 O 4.784909 6.242203 6.209919 6.121588 7.124411 21 22 23 24 25 21 C 0.000000 22 C 2.263334 0.000000 23 O 1.389896 1.395156 0.000000 24 O 1.196280 3.405977 2.274966 0.000000 25 O 3.404006 1.196955 2.276411 4.489901 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.188525 -0.258480 -1.405736 2 6 0 -2.211914 -1.086539 -0.885415 3 6 0 -1.941402 1.201796 0.835260 4 6 0 -3.044500 1.577751 0.103828 5 1 0 -3.034521 0.238246 -2.359418 6 1 0 -4.222859 -0.351715 -1.090944 7 1 0 -2.999016 2.385155 -0.620682 8 1 0 -4.038600 1.322649 0.459652 9 6 0 1.844486 -0.820997 -1.200676 10 1 0 1.578973 -1.624883 -1.874501 11 6 0 1.861419 0.504101 -1.406296 12 1 0 1.588107 1.076178 -2.283649 13 1 0 -0.973478 1.581851 0.502787 14 1 0 -1.230507 -1.061284 -1.362351 15 6 0 -1.953385 0.152466 1.746652 16 1 0 -1.040758 -0.119607 2.270799 17 1 0 -2.873341 -0.100272 2.266573 18 6 0 -2.283664 -1.679896 0.376810 19 1 0 -1.483245 -2.320570 0.734867 20 1 0 -3.259497 -1.869593 0.816419 21 6 0 2.304477 -1.078620 0.195862 22 6 0 2.317468 1.158572 -0.146895 23 8 0 2.570835 0.151718 0.785042 24 8 0 2.441372 -2.119508 0.769359 25 8 0 2.458042 2.320655 0.103110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0292070 0.4194521 0.3732816 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 732.4626925221 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000155 0.002714 -0.003164 Ang= 0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831409877 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239810 0.001672241 -0.000067036 2 6 0.001720129 -0.002736547 0.001232339 3 6 -0.001289776 0.005434762 -0.003317126 4 6 -0.004658432 -0.003471473 -0.000724395 5 1 -0.000268898 -0.000641621 0.000261884 6 1 0.000490631 -0.000231431 0.000525244 7 1 0.000412977 0.000805621 0.000024459 8 1 -0.000522169 0.000288254 -0.000056445 9 6 -0.002291530 0.004594344 -0.003575283 10 1 -0.000390343 -0.000141101 0.000238501 11 6 0.003092283 -0.003915627 0.003543545 12 1 0.000659868 -0.000181582 -0.000407217 13 1 0.000973308 -0.000138295 0.000698871 14 1 -0.000349398 0.000306358 0.000003455 15 6 0.005806733 -0.008898536 0.002672142 16 1 -0.000334972 -0.000242879 0.000449900 17 1 -0.000325795 0.000242476 -0.000464224 18 6 -0.001742211 0.008041929 -0.000685840 19 1 -0.000108503 -0.000633316 -0.000449035 20 1 0.000347441 0.000393041 -0.000039869 21 6 -0.003231227 -0.001695773 -0.002227368 22 6 -0.000228483 -0.001379120 0.000672288 23 8 0.000134385 0.001685167 -0.000200238 24 8 0.002595205 -0.000460605 0.002107344 25 8 -0.000251416 0.001303712 -0.000215895 ------------------------------------------------------------------- Cartesian Forces: Max 0.008898536 RMS 0.002307608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713434 RMS 0.000929322 Search for a saddle point. Step number 75 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01947 -0.00286 0.00290 0.00614 0.00802 Eigenvalues --- 0.01127 0.01231 0.01450 0.01774 0.02036 Eigenvalues --- 0.02403 0.02750 0.03055 0.03195 0.03378 Eigenvalues --- 0.03618 0.04026 0.04098 0.04302 0.04444 Eigenvalues --- 0.04671 0.05016 0.05157 0.05298 0.05336 Eigenvalues --- 0.05684 0.05843 0.06292 0.06396 0.06613 Eigenvalues --- 0.06953 0.07200 0.07852 0.09216 0.09883 Eigenvalues --- 0.10026 0.10555 0.10824 0.13368 0.14333 Eigenvalues --- 0.15706 0.16417 0.17737 0.20749 0.21405 Eigenvalues --- 0.23662 0.25460 0.26800 0.27790 0.28040 Eigenvalues --- 0.28203 0.28675 0.28728 0.28929 0.28987 Eigenvalues --- 0.29143 0.29339 0.29361 0.29502 0.29874 Eigenvalues --- 0.31048 0.32255 0.35483 0.39312 0.42583 Eigenvalues --- 0.44058 0.65330 0.80268 4.51645 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 -0.51906 0.25780 0.21213 0.20998 0.19733 D9 D21 D19 D4 D33 1 -0.17848 -0.16152 -0.15671 0.15540 -0.15378 RFO step: Lambda0=7.073012695D-05 Lambda=-3.01085731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04089740 RMS(Int)= 0.00264109 Iteration 2 RMS(Cart)= 0.00450059 RMS(Int)= 0.00018058 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00018054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61178 0.00071 0.00000 0.00660 0.00659 2.61837 R2 4.50028 -0.00058 0.00000 -0.01346 -0.01361 4.48667 R3 2.05274 -0.00005 0.00000 0.00034 0.00034 2.05308 R4 2.05071 0.00021 0.00000 0.00111 0.00111 2.05181 R5 7.70496 0.00021 0.00000 0.15693 0.15681 7.86177 R6 2.06254 -0.00015 0.00000 -0.00017 -0.00017 2.06237 R7 2.63915 -0.00117 0.00000 -0.01259 -0.01263 2.62652 R8 2.60011 0.00443 0.00000 0.02262 0.02258 2.62269 R9 8.44536 -0.00006 0.00000 0.23751 0.23770 8.68307 R10 2.06306 -0.00033 0.00000 -0.00093 -0.00093 2.06213 R11 2.62656 0.00564 0.00000 0.01795 0.01797 2.64454 R12 2.05180 -0.00009 0.00000 -0.00045 -0.00045 2.05135 R13 2.05270 0.00008 0.00000 0.00074 0.00074 2.05344 R14 2.04472 0.00012 0.00000 0.00122 0.00122 2.04595 R15 2.53424 -0.00485 0.00000 0.00075 0.00093 2.53517 R16 2.82087 -0.00037 0.00000 -0.00758 -0.00753 2.81334 R17 2.04555 -0.00027 0.00000 -0.00085 -0.00085 2.04470 R18 2.81715 0.00026 0.00000 -0.00380 -0.00377 2.81338 R19 2.05420 -0.00043 0.00000 -0.00189 -0.00189 2.05231 R20 2.05321 -0.00038 0.00000 -0.00173 -0.00173 2.05148 R21 4.36813 -0.00571 0.00000 0.00052 0.00051 4.36864 R22 2.05219 -0.00005 0.00000 0.00013 0.00013 2.05232 R23 2.05407 -0.00025 0.00000 -0.00028 -0.00028 2.05379 R24 2.62652 0.00073 0.00000 0.01289 0.01280 2.63932 R25 2.26064 0.00325 0.00000 0.00877 0.00877 2.26941 R26 2.63646 -0.00092 0.00000 -0.00192 -0.00203 2.63443 R27 2.26192 0.00132 0.00000 0.00352 0.00352 2.26543 A1 1.75238 0.00068 0.00000 0.00779 0.00769 1.76008 A2 2.09939 -0.00020 0.00000 -0.00002 0.00003 2.09942 A3 2.10926 -0.00012 0.00000 -0.00404 -0.00414 2.10512 A4 1.76742 0.00005 0.00000 -0.00314 -0.00331 1.76411 A5 1.51077 -0.00028 0.00000 0.00658 0.00686 1.51763 A6 2.01429 0.00015 0.00000 -0.00023 -0.00026 2.01403 A7 2.25863 0.00040 0.00000 0.04433 0.04443 2.30306 A8 2.04542 -0.00003 0.00000 0.01101 0.01115 2.05656 A9 2.16338 0.00017 0.00000 -0.00191 -0.00176 2.16162 A10 0.37675 0.00041 0.00000 0.00231 0.00399 0.38075 A11 1.72001 -0.00068 0.00000 -0.03241 -0.03274 1.68728 A12 2.03864 -0.00018 0.00000 -0.01051 -0.01087 2.02777 A13 2.04679 0.00074 0.00000 0.01290 0.01272 2.05951 A14 2.04181 0.00063 0.00000 0.00352 0.00311 2.04492 A15 2.15070 0.00003 0.00000 0.00189 0.00195 2.15265 A16 0.54943 0.00023 0.00000 0.01368 0.01392 0.56335 A17 1.79093 -0.00129 0.00000 -0.02957 -0.02962 1.76131 A18 2.06026 -0.00081 0.00000 -0.00821 -0.00792 2.05234 A19 1.74647 -0.00128 0.00000 -0.00201 -0.00227 1.74420 A20 1.72433 0.00118 0.00000 0.00176 0.00169 1.72603 A21 1.54201 0.00034 0.00000 0.01097 0.01124 1.55325 A22 2.12272 -0.00001 0.00000 -0.00720 -0.00722 2.11550 A23 2.08910 -0.00002 0.00000 -0.00035 -0.00031 2.08879 A24 2.01702 -0.00003 0.00000 0.00427 0.00421 2.02123 A25 1.32393 0.00005 0.00000 0.02431 0.02442 1.34836 A26 1.65968 0.00023 0.00000 -0.01532 -0.01540 1.64428 A27 1.79568 -0.00064 0.00000 -0.00957 -0.00963 1.78605 A28 2.26753 0.00004 0.00000 -0.00001 0.00017 2.26770 A29 2.12941 -0.00039 0.00000 -0.00191 -0.00197 2.12743 A30 1.88608 0.00036 0.00000 0.00186 0.00174 1.88782 A31 1.63746 0.00040 0.00000 -0.00268 -0.00271 1.63474 A32 1.68019 0.00006 0.00000 0.01884 0.01880 1.69899 A33 1.33671 -0.00032 0.00000 -0.01116 -0.01106 1.32565 A34 2.26958 -0.00025 0.00000 -0.00138 -0.00136 2.26823 A35 1.88401 0.00068 0.00000 0.00248 0.00244 1.88646 A36 2.12933 -0.00043 0.00000 -0.00089 -0.00092 2.12841 A37 2.09196 0.00017 0.00000 0.00031 0.00036 2.09232 A38 2.09058 -0.00012 0.00000 -0.00445 -0.00447 2.08610 A39 1.78350 -0.00039 0.00000 -0.00085 -0.00096 1.78255 A40 2.00634 -0.00003 0.00000 0.00340 0.00338 2.00972 A41 1.77961 0.00003 0.00000 0.00167 0.00165 1.78126 A42 1.54900 0.00034 0.00000 0.00079 0.00090 1.54990 A43 1.76346 0.00176 0.00000 0.00224 0.00198 1.76543 A44 2.10688 -0.00044 0.00000 0.00049 0.00050 2.10738 A45 2.07807 0.00000 0.00000 0.00020 0.00024 2.07832 A46 1.73854 -0.00042 0.00000 0.00134 0.00132 1.73986 A47 1.59774 -0.00083 0.00000 -0.00224 -0.00201 1.59574 A48 2.01019 0.00019 0.00000 -0.00141 -0.00143 2.00875 A49 1.87849 0.00014 0.00000 -0.00311 -0.00299 1.87551 A50 2.25742 0.00094 0.00000 0.01126 0.01119 2.26862 A51 2.14727 -0.00108 0.00000 -0.00815 -0.00821 2.13905 A52 1.87867 0.00011 0.00000 -0.00112 -0.00104 1.87763 A53 2.26348 0.00020 0.00000 -0.00057 -0.00061 2.26287 A54 2.14100 -0.00031 0.00000 0.00168 0.00164 2.14264 A55 1.89744 -0.00128 0.00000 -0.00007 -0.00012 1.89733 D1 -1.33704 0.00013 0.00000 0.00388 0.00392 -1.33312 D2 -1.71098 -0.00018 0.00000 0.02063 0.02121 -1.68977 D3 1.13681 -0.00035 0.00000 0.01334 0.01361 1.15042 D4 0.57775 0.00057 0.00000 0.00537 0.00517 0.58291 D5 0.20380 0.00027 0.00000 0.02211 0.02245 0.22626 D6 3.05160 0.00009 0.00000 0.01483 0.01486 3.06645 D7 -2.94648 0.00007 0.00000 -0.00778 -0.00795 -2.95442 D8 2.96276 -0.00024 0.00000 0.00897 0.00934 2.97210 D9 -0.47263 -0.00041 0.00000 0.00168 0.00174 -0.47089 D10 0.11606 -0.00028 0.00000 -0.02088 -0.02080 0.09526 D11 2.28890 -0.00031 0.00000 -0.02858 -0.02862 2.26028 D12 -1.97631 -0.00024 0.00000 -0.02245 -0.02245 -1.99877 D13 -2.04839 -0.00033 0.00000 -0.02257 -0.02245 -2.07085 D14 0.12445 -0.00037 0.00000 -0.03027 -0.03028 0.09417 D15 2.14242 -0.00029 0.00000 -0.02414 -0.02411 2.11831 D16 2.22355 -0.00043 0.00000 -0.02351 -0.02340 2.20015 D17 -1.88680 -0.00046 0.00000 -0.03122 -0.03122 -1.91802 D18 0.13118 -0.00039 0.00000 -0.02508 -0.02506 0.10612 D19 -1.83054 0.00032 0.00000 -0.03184 -0.03181 -1.86236 D20 0.43728 0.00030 0.00000 -0.03027 -0.03019 0.40709 D21 2.35472 0.00061 0.00000 -0.03425 -0.03410 2.32062 D22 -0.74801 -0.00015 0.00000 -0.13382 -0.13373 -0.88174 D23 1.51982 -0.00017 0.00000 -0.13225 -0.13210 1.38772 D24 -2.84593 0.00015 0.00000 -0.13623 -0.13601 -2.98194 D25 1.85721 0.00056 0.00000 -0.04131 -0.04120 1.81602 D26 -2.15814 0.00053 0.00000 -0.03974 -0.03957 -2.19772 D27 -0.24071 0.00085 0.00000 -0.04371 -0.04348 -0.28419 D28 -1.24859 0.00008 0.00000 0.00597 0.00586 -1.24273 D29 -3.13854 -0.00044 0.00000 0.00258 0.00267 -3.13588 D30 0.46249 0.00014 0.00000 0.00471 0.00473 0.46722 D31 1.38801 -0.00002 0.00000 0.03543 0.03520 1.42322 D32 -0.50194 -0.00054 0.00000 0.03204 0.03201 -0.46993 D33 3.09910 0.00003 0.00000 0.03417 0.03408 3.13317 D34 1.60024 -0.00007 0.00000 0.00201 0.00174 1.60199 D35 -0.28971 -0.00059 0.00000 -0.00138 -0.00145 -0.29116 D36 -2.97186 -0.00002 0.00000 0.00075 0.00062 -2.97124 D37 1.00801 -0.00011 0.00000 -0.01458 -0.01497 0.99305 D38 -0.85879 -0.00067 0.00000 -0.01266 -0.01281 -0.87160 D39 2.64644 -0.00046 0.00000 -0.00298 -0.00319 2.64324 D40 1.62746 0.00038 0.00000 0.00355 0.00336 1.63083 D41 -0.23935 -0.00018 0.00000 0.00547 0.00552 -0.23382 D42 -3.01730 0.00002 0.00000 0.01515 0.01514 -3.00216 D43 -1.24610 0.00111 0.00000 0.01688 0.01670 -1.22940 D44 -3.11291 0.00055 0.00000 0.01881 0.01886 -3.09405 D45 0.39232 0.00075 0.00000 0.02849 0.02847 0.42080 D46 -1.92890 0.00016 0.00000 -0.00698 -0.00706 -1.93596 D47 0.35731 0.00000 0.00000 -0.00547 -0.00545 0.35186 D48 2.47717 -0.00044 0.00000 -0.01020 -0.01031 2.46686 D49 2.64731 0.00004 0.00000 0.00250 0.00234 2.64965 D50 -1.34966 -0.00012 0.00000 0.00401 0.00394 -1.34572 D51 0.77020 -0.00056 0.00000 -0.00072 -0.00092 0.76928 D52 0.48554 -0.00044 0.00000 -0.02279 -0.02289 0.46265 D53 2.77175 -0.00060 0.00000 -0.02128 -0.02129 2.75047 D54 -1.39157 -0.00104 0.00000 -0.02601 -0.02615 -1.41771 D55 3.10538 -0.00030 0.00000 0.00336 0.00338 3.10877 D56 -0.51171 -0.00029 0.00000 0.00252 0.00257 -0.50914 D57 1.15715 -0.00015 0.00000 0.00173 0.00185 1.15900 D58 0.74808 0.00001 0.00000 0.01568 0.01564 0.76372 D59 -2.86901 0.00002 0.00000 0.01484 0.01482 -2.85419 D60 -1.20015 0.00017 0.00000 0.01406 0.01410 -1.18605 D61 0.23447 0.00022 0.00000 0.01512 0.01518 0.24965 D62 2.90057 0.00023 0.00000 0.01428 0.01436 2.91493 D63 -1.71376 0.00038 0.00000 0.01350 0.01364 -1.70012 D64 0.48097 -0.00024 0.00000 0.00045 0.00031 0.48129 D65 -1.29016 -0.00062 0.00000 -0.02190 -0.02196 -1.31212 D66 1.82715 -0.00046 0.00000 -0.01215 -0.01221 1.81494 D67 1.80393 0.00001 0.00000 0.01940 0.01931 1.82324 D68 0.03279 -0.00036 0.00000 -0.00295 -0.00296 0.02983 D69 -3.13308 -0.00020 0.00000 0.00680 0.00679 -3.12629 D70 -1.35756 0.00029 0.00000 0.01588 0.01583 -1.34173 D71 -3.12870 -0.00008 0.00000 -0.00647 -0.00644 -3.13514 D72 -0.01139 0.00008 0.00000 0.00328 0.00331 -0.00808 D73 -1.73078 -0.00024 0.00000 0.01637 0.01646 -1.71432 D74 1.40927 -0.00023 0.00000 0.01377 0.01384 1.42310 D75 3.13485 0.00013 0.00000 -0.00651 -0.00649 3.12836 D76 -0.00830 0.00014 0.00000 -0.00910 -0.00911 -0.01741 D77 0.01125 -0.00013 0.00000 -0.00335 -0.00337 0.00788 D78 -3.13189 -0.00012 0.00000 -0.00594 -0.00599 -3.13788 D79 1.57344 0.00016 0.00000 -0.00937 -0.00941 1.56403 D80 -1.55975 0.00000 0.00000 -0.00845 -0.00849 -1.56824 D81 0.00789 0.00000 0.00000 -0.00226 -0.00225 0.00564 D82 -3.12529 -0.00016 0.00000 -0.00134 -0.00133 -3.12663 D83 3.12757 0.00014 0.00000 0.00654 0.00654 3.13411 D84 -0.00562 -0.00002 0.00000 0.00746 0.00746 0.00184 D85 0.10341 -0.00017 0.00000 -0.01374 -0.01368 0.08973 D86 2.26961 -0.00020 0.00000 -0.01199 -0.01201 2.25760 D87 -1.99144 -0.00022 0.00000 -0.01373 -0.01373 -2.00517 D88 -2.06958 -0.00021 0.00000 -0.01442 -0.01435 -2.08394 D89 0.09662 -0.00024 0.00000 -0.01268 -0.01269 0.08394 D90 2.11875 -0.00026 0.00000 -0.01441 -0.01441 2.10435 D91 2.20191 -0.00025 0.00000 -0.01821 -0.01815 2.18375 D92 -1.91507 -0.00028 0.00000 -0.01647 -0.01649 -1.93156 D93 0.10706 -0.00031 0.00000 -0.01820 -0.01821 0.08885 D94 -0.00609 0.00014 0.00000 0.00186 0.00189 -0.00420 D95 3.13693 0.00012 0.00000 0.00424 0.00425 3.14118 D96 -0.00064 -0.00008 0.00000 0.00010 0.00008 -0.00056 D97 3.13327 0.00007 0.00000 -0.00075 -0.00077 3.13250 Item Value Threshold Converged? Maximum Force 0.005713 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.179176 0.001800 NO RMS Displacement 0.043740 0.001200 NO Predicted change in Energy=-7.299063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899238 -1.439006 0.378815 2 6 0 -0.515287 -1.502821 0.357698 3 6 0 -0.919508 1.294251 0.898150 4 6 0 -2.232704 0.846254 0.929649 5 1 0 -2.465465 -1.515746 -0.545229 6 1 0 -2.450022 -1.677519 1.283609 7 1 0 -2.935107 1.107426 0.144288 8 1 0 -2.672453 0.534826 1.873263 9 6 0 2.285837 -0.220568 -2.438259 10 1 0 2.300491 -1.296108 -2.561435 11 6 0 1.471081 0.697176 -2.980190 12 1 0 0.626814 0.570894 -3.645030 13 1 0 -0.561233 1.721538 -0.039855 14 1 0 -0.015770 -1.413532 -0.608521 15 6 0 0.037086 0.940187 1.856257 16 1 0 1.057617 1.299033 1.760241 17 1 0 -0.279119 0.714444 2.869950 18 6 0 0.285078 -1.327317 1.480384 19 1 0 1.367082 -1.382793 1.405025 20 1 0 -0.121302 -1.561895 2.460690 21 6 0 3.282275 0.487458 -1.588429 22 6 0 1.898261 2.038378 -2.495274 23 8 0 2.997289 1.852977 -1.657885 24 8 0 4.186938 0.048630 -0.931750 25 8 0 1.433133 3.119000 -2.725653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385583 0.000000 3 C 2.949623 2.877342 0.000000 4 C 2.374243 2.965604 1.387869 0.000000 5 H 1.086444 2.149102 3.517017 2.794367 0.000000 6 H 1.085773 2.151983 3.364888 2.557723 1.836044 7 H 2.759048 3.565735 2.160058 1.085529 2.752641 8 H 2.593694 3.332013 2.144852 1.086634 3.177545 9 C 5.189928 4.160270 4.868320 5.735689 5.275976 10 H 5.128666 4.061117 5.389534 6.109602 5.179542 11 C 5.215864 4.463983 4.594881 5.387680 5.130541 12 H 5.158680 4.650433 4.853333 5.401885 4.850261 13 H 3.457540 3.249100 1.091232 2.121291 3.789658 14 H 2.126719 1.091361 3.227830 3.519573 2.452643 15 C 3.404812 2.918747 1.399430 2.453442 4.249883 16 H 4.260069 3.505929 2.156907 3.423610 5.064610 17 H 3.669862 3.359085 2.152736 2.756563 4.627884 18 C 2.448911 1.389896 2.943238 3.371491 3.421126 19 H 3.424195 2.157455 3.556962 4.260645 4.302276 20 H 2.740503 2.140394 3.352050 3.549829 3.812188 21 C 5.867656 4.708513 4.948632 6.073256 6.175565 22 C 5.896914 5.148277 4.473128 5.496920 5.956222 23 O 6.241897 5.259482 4.710285 5.921288 6.513676 24 O 6.400952 5.116698 5.565599 6.731480 6.844789 25 O 6.443434 5.887667 4.690051 5.653757 6.436939 6 7 8 9 10 6 H 0.000000 7 H 3.047832 0.000000 8 H 2.300356 1.840167 0.000000 9 C 6.197046 5.974225 6.613961 0.000000 10 H 6.123497 6.364699 6.910068 1.082670 0.000000 11 C 6.260528 5.417117 6.383670 1.341555 2.199195 12 H 6.230070 5.228201 6.429466 2.198878 2.731496 13 H 4.107635 2.458926 3.086350 4.198801 4.863539 14 H 3.094419 3.929946 4.124720 3.173090 3.031951 15 C 3.655957 3.434056 2.739747 4.984687 5.444264 16 H 4.624994 4.311596 3.809227 4.630887 5.191952 17 H 3.598721 3.825957 2.598788 5.969115 6.340083 18 C 2.764442 4.252379 3.516948 4.536926 4.516543 19 H 3.830390 5.128301 4.496037 4.118945 4.075729 20 H 2.611862 4.517576 3.354055 5.620781 5.581887 21 C 6.767197 6.484019 6.887985 1.488758 2.256490 22 C 6.855321 5.585284 6.498940 2.292663 3.359310 23 O 7.126710 6.244757 6.808268 2.326959 3.349428 24 O 7.206709 7.280277 7.426691 2.440538 2.832469 25 O 7.359326 5.600403 6.684596 3.458672 4.502494 11 12 13 14 15 11 C 0.000000 12 H 1.082010 0.000000 13 H 3.718224 3.966451 0.000000 14 H 3.505800 3.683918 3.232580 0.000000 15 C 5.050408 5.545117 2.136290 3.408506 0.000000 16 H 4.796339 5.471082 2.457546 3.757818 1.086035 17 H 6.106361 6.579232 3.092053 4.086245 1.085596 18 C 5.040030 5.476301 3.510397 2.112218 2.311786 19 H 4.854605 5.465157 3.929751 2.442865 2.714541 20 H 6.102644 6.510629 4.150566 3.074606 2.578923 21 C 2.293775 3.359768 4.323608 3.930786 4.754164 22 C 1.488775 2.256552 3.489783 4.374819 4.858582 23 O 2.326732 3.348378 3.911314 4.566155 4.684568 24 O 3.463034 4.506566 5.112654 4.461519 5.078300 25 O 2.435459 2.826349 3.625453 5.208206 5.262136 16 17 18 19 20 16 H 0.000000 17 H 1.833047 0.000000 18 C 2.751881 2.533378 0.000000 19 H 2.722891 3.042102 1.086042 0.000000 20 H 3.172600 2.318215 1.086817 1.833520 0.000000 21 C 4.101383 5.710708 4.657704 4.015789 5.672702 22 C 4.400309 5.939648 5.453084 5.215256 6.449976 23 O 3.968975 5.703718 5.226767 4.744386 6.192707 24 O 4.313116 5.902702 4.789168 3.932057 5.715188 25 O 4.855568 6.326490 6.227240 6.110073 7.157179 21 22 23 24 25 21 C 0.000000 22 C 2.267866 0.000000 23 O 1.396669 1.394079 0.000000 24 O 1.200922 3.412001 2.279957 0.000000 25 O 3.411395 1.198816 2.278053 4.497633 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.237823 -0.245356 -1.405493 2 6 0 -2.228258 -1.061050 -0.920457 3 6 0 -2.010776 1.186897 0.862388 4 6 0 -3.128985 1.561647 0.130712 5 1 0 -3.114349 0.276324 -2.350460 6 1 0 -4.264596 -0.383797 -1.080725 7 1 0 -3.088013 2.382536 -0.578397 8 1 0 -4.119847 1.293335 0.487048 9 6 0 1.915821 -0.821924 -1.198439 10 1 0 1.677347 -1.632099 -1.875876 11 6 0 1.924091 0.502884 -1.409589 12 1 0 1.670803 1.066617 -2.297731 13 1 0 -1.048216 1.589255 0.542430 14 1 0 -1.246722 -0.992538 -1.392644 15 6 0 -1.998260 0.102234 1.746556 16 1 0 -1.082509 -0.160116 2.268135 17 1 0 -2.915245 -0.188426 2.249721 18 6 0 -2.270954 -1.693539 0.316453 19 1 0 -1.447527 -2.318702 0.649060 20 1 0 -3.236483 -1.931176 0.755148 21 6 0 2.343599 -1.070775 0.205655 22 6 0 2.346874 1.169455 -0.147294 23 8 0 2.588242 0.171340 0.795555 24 8 0 2.475859 -2.105842 0.800095 25 8 0 2.471322 2.336496 0.097018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0271659 0.4074776 0.3644486 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 728.6059015829 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004083 0.001983 -0.003258 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831572914 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001291134 0.002067146 -0.000516283 2 6 -0.001595769 -0.002645281 -0.001892308 3 6 -0.003046412 0.000148514 0.003320303 4 6 0.005953688 -0.001459215 -0.000952110 5 1 -0.000166576 -0.000368341 0.000376590 6 1 0.000739901 -0.000390196 0.000153121 7 1 0.000105421 0.001095711 0.000296891 8 1 -0.000264740 0.000081137 -0.000496310 9 6 -0.002595129 0.002811169 -0.004157985 10 1 -0.000735729 0.000256394 0.000284709 11 6 0.003076489 -0.004789396 0.002811560 12 1 0.000279351 -0.000403741 -0.000409362 13 1 0.000360001 -0.000160459 0.000278682 14 1 -0.001735152 -0.000057917 -0.000972382 15 6 -0.002430575 -0.005864188 -0.003801229 16 1 0.000163921 -0.000104826 0.000137650 17 1 -0.000247817 0.000160923 0.000249756 18 6 0.000573486 0.007496556 0.003843292 19 1 -0.000070663 -0.000388101 -0.000386394 20 1 0.000405933 0.000601722 0.000308359 21 6 0.003163501 0.001034877 0.003288253 22 6 -0.000246752 0.001170072 0.001356381 23 8 0.000581231 -0.000792077 -0.000098615 24 8 -0.004398937 0.001686660 -0.003217432 25 8 0.000840194 -0.001187143 0.000194864 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496556 RMS 0.002148889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005948498 RMS 0.001017862 Search for a saddle point. Step number 76 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01951 -0.00190 0.00286 0.00625 0.00803 Eigenvalues --- 0.01138 0.01241 0.01455 0.01771 0.02021 Eigenvalues --- 0.02414 0.02749 0.03049 0.03193 0.03373 Eigenvalues --- 0.03630 0.04028 0.04110 0.04284 0.04428 Eigenvalues --- 0.04669 0.05020 0.05169 0.05297 0.05338 Eigenvalues --- 0.05680 0.05854 0.06269 0.06368 0.06623 Eigenvalues --- 0.06957 0.07202 0.07822 0.09221 0.09879 Eigenvalues --- 0.10048 0.10567 0.10818 0.13422 0.14321 Eigenvalues --- 0.15710 0.16413 0.17760 0.20788 0.21415 Eigenvalues --- 0.23682 0.25462 0.26831 0.27864 0.28040 Eigenvalues --- 0.28207 0.28716 0.28765 0.28927 0.28987 Eigenvalues --- 0.29148 0.29339 0.29362 0.29504 0.29918 Eigenvalues --- 0.31089 0.32254 0.35739 0.39464 0.42592 Eigenvalues --- 0.44053 0.65512 0.80269 4.51399 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 -0.52069 0.25694 0.21073 0.20703 0.19772 D9 D21 D19 D4 D20 1 -0.17802 -0.16378 -0.15873 0.15776 -0.15388 RFO step: Lambda0=1.350340124D-05 Lambda=-2.31991607D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.03813262 RMS(Int)= 0.00342617 Iteration 2 RMS(Cart)= 0.00524855 RMS(Int)= 0.00055421 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00055416 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00055416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61837 -0.00240 0.00000 -0.00645 -0.00664 2.61173 R2 4.48667 -0.00101 0.00000 -0.01272 -0.01304 4.47362 R3 2.05308 -0.00021 0.00000 -0.00013 -0.00013 2.05295 R4 2.05181 -0.00016 0.00000 -0.00054 -0.00054 2.05128 R5 7.86177 -0.00005 0.00000 0.14031 0.13985 8.00162 R6 2.06237 0.00006 0.00000 0.00093 0.00093 2.06330 R7 2.62652 0.00304 0.00000 0.01974 0.01980 2.64632 R8 2.62269 -0.00521 0.00000 -0.01467 -0.01459 2.60810 R9 8.68307 0.00005 0.00000 0.24296 0.24351 8.92657 R10 2.06213 -0.00018 0.00000 0.00057 0.00057 2.06270 R11 2.64454 -0.00327 0.00000 -0.01398 -0.01407 2.63047 R12 2.05135 -0.00002 0.00000 0.00034 0.00034 2.05169 R13 2.05344 -0.00035 0.00000 -0.00059 -0.00059 2.05285 R14 2.04595 -0.00030 0.00000 -0.00115 -0.00115 2.04479 R15 2.53517 -0.00595 0.00000 -0.00125 -0.00078 2.53439 R16 2.81334 0.00082 0.00000 0.00556 0.00562 2.81897 R17 2.04470 0.00008 0.00000 0.00117 0.00117 2.04587 R18 2.81338 0.00121 0.00000 0.00454 0.00459 2.81797 R19 2.05231 0.00011 0.00000 0.00179 0.00179 2.05409 R20 2.05148 0.00027 0.00000 0.00218 0.00218 2.05366 R21 4.36864 -0.00546 0.00000 -0.01968 -0.01970 4.34894 R22 2.05232 -0.00003 0.00000 0.00051 0.00051 2.05284 R23 2.05379 0.00000 0.00000 0.00025 0.00025 2.05404 R24 2.63932 -0.00214 0.00000 -0.01195 -0.01209 2.62723 R25 2.26941 -0.00569 0.00000 -0.00984 -0.00984 2.25957 R26 2.63443 -0.00113 0.00000 0.00135 0.00120 2.63563 R27 2.26543 -0.00144 0.00000 -0.00325 -0.00325 2.26218 A1 1.76008 -0.00087 0.00000 0.00139 0.00101 1.76109 A2 2.09942 0.00001 0.00000 0.00297 0.00296 2.10238 A3 2.10512 -0.00012 0.00000 -0.00319 -0.00311 2.10201 A4 1.76411 0.00082 0.00000 0.00433 0.00411 1.76822 A5 1.51763 0.00023 0.00000 -0.00211 -0.00157 1.51606 A6 2.01403 0.00007 0.00000 -0.00143 -0.00147 2.01255 A7 2.30306 0.00008 0.00000 0.03476 0.03606 2.33912 A8 2.05656 -0.00072 0.00000 -0.02249 -0.02427 2.03230 A9 2.16162 -0.00048 0.00000 -0.00581 -0.00560 2.15602 A10 0.38075 0.00101 0.00000 0.03843 0.04145 0.42219 A11 1.68728 0.00003 0.00000 -0.02245 -0.02352 1.66376 A12 2.02777 0.00112 0.00000 0.02980 0.03097 2.05873 A13 2.05951 -0.00002 0.00000 -0.00094 -0.00054 2.05897 A14 2.04492 -0.00001 0.00000 -0.00948 -0.00968 2.03524 A15 2.15265 0.00002 0.00000 -0.00408 -0.00394 2.14871 A16 0.56335 0.00015 0.00000 0.02938 0.02991 0.59326 A17 1.76131 -0.00022 0.00000 -0.01131 -0.01217 1.74914 A18 2.05234 -0.00005 0.00000 0.01462 0.01467 2.06701 A19 1.74420 0.00077 0.00000 0.00537 0.00530 1.74950 A20 1.72603 0.00015 0.00000 -0.00031 -0.00060 1.72542 A21 1.55325 -0.00032 0.00000 -0.00029 0.00003 1.55328 A22 2.11550 -0.00011 0.00000 0.00226 0.00233 2.11783 A23 2.08879 -0.00014 0.00000 0.00216 0.00210 2.09089 A24 2.02123 0.00001 0.00000 -0.00638 -0.00639 2.01484 A25 1.34836 0.00000 0.00000 0.02778 0.02812 1.37648 A26 1.64428 0.00011 0.00000 -0.01851 -0.01893 1.62535 A27 1.78605 -0.00047 0.00000 -0.01193 -0.01201 1.77404 A28 2.26770 0.00002 0.00000 -0.00371 -0.00346 2.26424 A29 2.12743 0.00004 0.00000 0.00369 0.00361 2.13105 A30 1.88782 -0.00006 0.00000 -0.00002 -0.00019 1.88763 A31 1.63474 0.00026 0.00000 -0.00507 -0.00523 1.62952 A32 1.69899 0.00010 0.00000 0.02258 0.02248 1.72147 A33 1.32565 -0.00034 0.00000 -0.02143 -0.02122 1.30443 A34 2.26823 -0.00018 0.00000 0.00042 0.00052 2.26874 A35 1.88646 0.00015 0.00000 -0.00420 -0.00432 1.88214 A36 2.12841 0.00003 0.00000 0.00380 0.00382 2.13223 A37 2.09232 -0.00027 0.00000 -0.00097 -0.00105 2.09127 A38 2.08610 0.00004 0.00000 -0.00017 -0.00005 2.08605 A39 1.78255 0.00121 0.00000 0.00594 0.00554 1.78808 A40 2.00972 0.00008 0.00000 -0.00416 -0.00422 2.00550 A41 1.78126 -0.00057 0.00000 -0.00135 -0.00135 1.77991 A42 1.54990 -0.00036 0.00000 0.00682 0.00715 1.55705 A43 1.76543 -0.00009 0.00000 0.00175 0.00152 1.76696 A44 2.10738 -0.00023 0.00000 -0.00359 -0.00343 2.10396 A45 2.07832 0.00032 0.00000 -0.00046 -0.00061 2.07771 A46 1.73986 0.00037 0.00000 0.00568 0.00535 1.74521 A47 1.59574 -0.00037 0.00000 0.00399 0.00452 1.60025 A48 2.00875 -0.00005 0.00000 -0.00091 -0.00097 2.00778 A49 1.87551 0.00103 0.00000 0.00271 0.00288 1.87839 A50 2.26862 -0.00099 0.00000 -0.00657 -0.00666 2.26196 A51 2.13905 -0.00004 0.00000 0.00386 0.00378 2.14283 A52 1.87763 0.00046 0.00000 0.00202 0.00217 1.87980 A53 2.26287 -0.00001 0.00000 0.00183 0.00175 2.26462 A54 2.14264 -0.00045 0.00000 -0.00381 -0.00389 2.13876 A55 1.89733 -0.00157 0.00000 -0.00051 -0.00055 1.89678 D1 -1.33312 0.00005 0.00000 -0.00572 -0.00615 -1.33927 D2 -1.68977 -0.00067 0.00000 -0.01057 -0.00876 -1.69853 D3 1.15042 -0.00081 0.00000 0.00021 0.00057 1.15099 D4 0.58291 0.00046 0.00000 0.00179 0.00084 0.58376 D5 0.22626 -0.00026 0.00000 -0.00306 -0.00176 0.22450 D6 3.06645 -0.00040 0.00000 0.00772 0.00757 3.07402 D7 -2.95442 0.00033 0.00000 -0.00336 -0.00421 -2.95864 D8 2.97210 -0.00039 0.00000 -0.00820 -0.00682 2.96529 D9 -0.47089 -0.00052 0.00000 0.00258 0.00252 -0.46837 D10 0.09526 -0.00044 0.00000 -0.01826 -0.01842 0.07684 D11 2.26028 -0.00027 0.00000 -0.01431 -0.01449 2.24578 D12 -1.99877 -0.00030 0.00000 -0.02084 -0.02100 -2.01977 D13 -2.07085 -0.00043 0.00000 -0.02356 -0.02351 -2.09436 D14 0.09417 -0.00026 0.00000 -0.01961 -0.01958 0.07459 D15 2.11831 -0.00029 0.00000 -0.02614 -0.02609 2.09222 D16 2.20015 -0.00057 0.00000 -0.02184 -0.02184 2.17831 D17 -1.91802 -0.00040 0.00000 -0.01789 -0.01792 -1.93594 D18 0.10612 -0.00043 0.00000 -0.02442 -0.02442 0.08170 D19 -1.86236 0.00009 0.00000 -0.03160 -0.03183 -1.89419 D20 0.40709 0.00008 0.00000 -0.03370 -0.03381 0.37328 D21 2.32062 -0.00002 0.00000 -0.04037 -0.04041 2.28021 D22 -0.88174 -0.00021 0.00000 -0.13779 -0.13634 -1.01808 D23 1.38772 -0.00021 0.00000 -0.13989 -0.13833 1.24939 D24 -2.98194 -0.00032 0.00000 -0.14656 -0.14493 -3.12687 D25 1.81602 0.00094 0.00000 -0.03541 -0.03627 1.77974 D26 -2.19772 0.00094 0.00000 -0.03752 -0.03826 -2.23597 D27 -0.28419 0.00083 0.00000 -0.04419 -0.04486 -0.32905 D28 -1.24273 0.00048 0.00000 0.01642 0.01605 -1.22668 D29 -3.13588 0.00018 0.00000 0.00967 0.00980 -3.12608 D30 0.46722 0.00008 0.00000 0.02202 0.02210 0.48932 D31 1.42322 -0.00005 0.00000 0.03783 0.03851 1.46173 D32 -0.46993 -0.00036 0.00000 0.03107 0.03227 -0.43766 D33 3.13317 -0.00046 0.00000 0.04343 0.04456 -3.10545 D34 1.60199 0.00007 0.00000 0.01892 0.01674 1.61873 D35 -0.29116 -0.00024 0.00000 0.01216 0.01049 -0.28067 D36 -2.97124 -0.00034 0.00000 0.02451 0.02279 -2.94845 D37 0.99305 -0.00014 0.00000 -0.01748 -0.01825 0.97479 D38 -0.87160 -0.00082 0.00000 -0.02161 -0.02203 -0.89363 D39 2.64324 -0.00010 0.00000 -0.01420 -0.01463 2.62862 D40 1.63083 0.00002 0.00000 0.01403 0.01375 1.64458 D41 -0.23382 -0.00065 0.00000 0.00990 0.00998 -0.22385 D42 -3.00216 0.00007 0.00000 0.01730 0.01738 -2.98478 D43 -1.22940 0.00023 0.00000 0.00740 0.00710 -1.22230 D44 -3.09405 -0.00044 0.00000 0.00327 0.00332 -3.09073 D45 0.42080 0.00028 0.00000 0.01068 0.01073 0.43152 D46 -1.93596 -0.00002 0.00000 -0.01893 -0.01913 -1.95510 D47 0.35186 -0.00013 0.00000 -0.01519 -0.01526 0.33660 D48 2.46686 -0.00011 0.00000 -0.01610 -0.01640 2.45046 D49 2.64965 -0.00008 0.00000 -0.01214 -0.01225 2.63739 D50 -1.34572 -0.00019 0.00000 -0.00841 -0.00838 -1.35410 D51 0.76928 -0.00018 0.00000 -0.00932 -0.00952 0.75976 D52 0.46265 -0.00023 0.00000 -0.03682 -0.03704 0.42561 D53 2.75047 -0.00034 0.00000 -0.03309 -0.03316 2.71730 D54 -1.41771 -0.00033 0.00000 -0.03400 -0.03430 -1.45202 D55 3.10877 -0.00009 0.00000 0.01107 0.01111 3.11988 D56 -0.50914 -0.00041 0.00000 -0.00250 -0.00234 -0.51149 D57 1.15900 -0.00011 0.00000 0.00901 0.00937 1.16837 D58 0.76372 0.00018 0.00000 0.02875 0.02866 0.79237 D59 -2.85419 -0.00015 0.00000 0.01519 0.01520 -2.83899 D60 -1.18605 0.00015 0.00000 0.02670 0.02691 -1.15914 D61 0.24965 0.00012 0.00000 0.00804 0.00805 0.25771 D62 2.91493 -0.00021 0.00000 -0.00552 -0.00540 2.90952 D63 -1.70012 0.00010 0.00000 0.00599 0.00631 -1.69380 D64 0.48129 -0.00013 0.00000 0.00482 0.00452 0.48581 D65 -1.31212 -0.00045 0.00000 -0.02087 -0.02097 -1.33309 D66 1.81494 -0.00040 0.00000 -0.01929 -0.01937 1.79557 D67 1.82324 -0.00004 0.00000 0.02606 0.02581 1.84905 D68 0.02983 -0.00036 0.00000 0.00037 0.00032 0.03015 D69 -3.12629 -0.00031 0.00000 0.00194 0.00191 -3.12438 D70 -1.34173 0.00034 0.00000 0.02415 0.02401 -1.31772 D71 -3.13514 0.00002 0.00000 -0.00154 -0.00148 -3.13662 D72 -0.00808 0.00007 0.00000 0.00003 0.00011 -0.00796 D73 -1.71432 -0.00008 0.00000 0.02542 0.02574 -1.68858 D74 1.42310 -0.00004 0.00000 0.02540 0.02568 1.44878 D75 3.12836 0.00020 0.00000 -0.00090 -0.00090 3.12745 D76 -0.01741 0.00024 0.00000 -0.00092 -0.00096 -0.01837 D77 0.00788 -0.00014 0.00000 0.00094 0.00084 0.00872 D78 -3.13788 -0.00010 0.00000 0.00092 0.00078 -3.13710 D79 1.56403 0.00019 0.00000 -0.01242 -0.01246 1.55157 D80 -1.56824 -0.00004 0.00000 -0.01767 -0.01770 -1.58594 D81 0.00564 0.00005 0.00000 -0.00094 -0.00097 0.00467 D82 -3.12663 -0.00018 0.00000 -0.00618 -0.00620 -3.13283 D83 3.13411 0.00009 0.00000 0.00046 0.00045 3.13456 D84 0.00184 -0.00014 0.00000 -0.00479 -0.00479 -0.00294 D85 0.08973 -0.00011 0.00000 -0.02041 -0.02067 0.06906 D86 2.25760 -0.00025 0.00000 -0.02165 -0.02192 2.23568 D87 -2.00517 -0.00033 0.00000 -0.02115 -0.02137 -2.02655 D88 -2.08394 -0.00007 0.00000 -0.02120 -0.02122 -2.10516 D89 0.08394 -0.00022 0.00000 -0.02245 -0.02247 0.06146 D90 2.10435 -0.00030 0.00000 -0.02194 -0.02193 2.08242 D91 2.18375 -0.00004 0.00000 -0.01837 -0.01841 2.16534 D92 -1.93156 -0.00018 0.00000 -0.01962 -0.01966 -1.95122 D93 0.08885 -0.00026 0.00000 -0.01911 -0.01911 0.06974 D94 -0.00420 0.00018 0.00000 -0.00151 -0.00143 -0.00564 D95 3.14118 0.00015 0.00000 -0.00146 -0.00135 3.13983 D96 -0.00056 -0.00014 0.00000 0.00152 0.00149 0.00093 D97 3.13250 0.00008 0.00000 0.00635 0.00629 3.13879 Item Value Threshold Converged? Maximum Force 0.005948 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.183892 0.001800 NO RMS Displacement 0.041959 0.001200 NO Predicted change in Energy=-8.035851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925636 -1.424240 0.396244 2 6 0 -0.546001 -1.487841 0.344485 3 6 0 -0.942560 1.296335 0.946419 4 6 0 -2.247702 0.848473 0.975337 5 1 0 -2.514817 -1.497879 -0.513509 6 1 0 -2.453483 -1.670567 1.312206 7 1 0 -2.955419 1.120374 0.198185 8 1 0 -2.687401 0.526865 1.915193 9 6 0 2.354354 -0.224802 -2.470077 10 1 0 2.397802 -1.298977 -2.593001 11 6 0 1.527227 0.669477 -3.031133 12 1 0 0.700476 0.519851 -3.713903 13 1 0 -0.600837 1.746918 0.012800 14 1 0 -0.091746 -1.394769 -0.644015 15 6 0 0.010372 0.923593 1.890134 16 1 0 1.029155 1.292750 1.804519 17 1 0 -0.304326 0.678925 2.901137 18 6 0 0.278559 -1.322044 1.464155 19 1 0 1.359426 -1.367421 1.365438 20 1 0 -0.105219 -1.586932 2.445997 21 6 0 3.316150 0.513145 -1.600794 22 6 0 1.914517 2.022331 -2.537691 23 8 0 3.000439 1.864962 -1.676740 24 8 0 4.213359 0.094650 -0.930262 25 8 0 1.435085 3.091991 -2.780615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382070 0.000000 3 C 2.944599 2.875973 0.000000 4 C 2.367340 2.958399 1.380149 0.000000 5 H 1.086374 2.147671 3.522927 2.791663 0.000000 6 H 1.085489 2.146710 3.349507 2.549782 1.834889 7 H 2.752225 3.553798 2.154627 1.085706 2.748798 8 H 2.587335 3.333431 2.138943 1.086323 3.166697 9 C 5.288929 4.234275 4.985574 5.848224 5.399788 10 H 5.257698 4.162988 5.515538 6.239013 5.338321 11 C 5.296491 4.510774 4.723740 5.507624 5.232014 12 H 5.250644 4.696279 5.002109 5.548758 4.965064 13 H 3.458087 3.252182 1.091533 2.108517 3.803818 14 H 2.108592 1.091852 3.239661 3.507503 2.428772 15 C 3.390008 2.917806 1.391982 2.437498 4.244715 16 H 4.253947 3.513474 2.150351 3.409211 5.071548 17 H 3.650539 3.360022 2.146965 2.741197 4.613518 18 C 2.451398 1.400375 2.935148 3.366316 3.427101 19 H 3.425521 2.165063 3.545464 4.251322 4.307809 20 H 2.746247 2.149526 3.356055 3.561499 3.817429 21 C 5.934470 4.764898 5.023772 6.140467 6.263112 22 C 5.935790 5.165500 4.563878 5.571658 6.009009 23 O 6.275534 5.282411 4.769857 5.967390 6.563524 24 O 6.461725 5.175013 5.616892 6.778264 6.926628 25 O 6.463994 5.887767 4.771620 5.718694 6.465942 6 7 8 9 10 6 H 0.000000 7 H 3.046693 0.000000 8 H 2.290637 1.836356 0.000000 9 C 6.285794 6.092849 6.724203 0.000000 10 H 6.238885 6.503918 7.036818 1.082059 0.000000 11 C 6.339278 5.543096 6.499966 1.341140 2.196514 12 H 6.325121 5.388007 6.569968 2.199301 2.728640 13 H 4.098775 2.443559 3.075936 4.334226 5.005948 14 H 3.079069 3.903315 4.120637 3.269057 3.163159 15 C 3.624120 3.420136 2.726904 5.081781 5.544198 16 H 4.599172 4.299634 3.796264 4.725599 5.284735 17 H 3.558607 3.811708 2.583458 6.060961 6.434216 18 C 2.758371 4.245786 3.524034 4.581600 4.577362 19 H 3.825312 5.115613 4.501929 4.123911 4.092939 20 H 2.608988 4.528334 3.378987 5.663275 5.633785 21 C 6.822230 6.552680 6.957368 1.491734 2.260890 22 C 6.894826 5.658164 6.575884 2.290772 3.356742 23 O 7.153952 6.288242 6.858863 2.326784 3.348614 24 O 7.251995 7.329179 7.476892 2.434949 2.828983 25 O 7.386075 5.660128 6.754656 3.455807 4.499181 11 12 13 14 15 11 C 0.000000 12 H 1.082626 0.000000 13 H 3.867177 4.133693 0.000000 14 H 3.546902 3.703728 3.249735 0.000000 15 C 5.155995 5.660784 2.139117 3.436151 0.000000 16 H 4.901027 5.581969 2.464427 3.804536 1.086980 17 H 6.208582 6.692808 3.093706 4.112602 1.086750 18 C 5.072765 5.512067 3.506893 2.141680 2.301362 19 H 4.848396 5.458545 3.920634 2.478820 2.709981 20 H 6.144527 6.559881 4.156999 3.096010 2.573923 21 C 2.295769 3.362592 4.412331 4.021108 4.825267 22 C 1.491206 2.261596 3.592751 4.391773 4.943543 23 O 2.331077 3.353980 3.979656 4.610203 4.748606 24 O 3.458235 4.502199 5.176469 4.564453 5.129022 25 O 2.437175 2.833121 3.709092 5.198777 5.343000 16 17 18 19 20 16 H 0.000000 17 H 1.832355 0.000000 18 C 2.741603 2.531510 0.000000 19 H 2.716317 3.051880 1.086315 0.000000 20 H 3.160833 2.319677 1.086952 1.833297 0.000000 21 C 4.175438 5.779507 4.689221 4.020426 5.700228 22 C 4.491207 6.025683 5.465892 5.199323 6.476362 23 O 4.041354 5.769325 5.237448 4.732449 6.209480 24 O 4.365045 5.952349 4.819015 3.943706 5.733843 25 O 4.942216 6.413325 6.232121 6.089486 7.182084 21 22 23 24 25 21 C 0.000000 22 C 2.262740 0.000000 23 O 1.390270 1.394714 0.000000 24 O 1.195715 3.403595 2.272094 0.000000 25 O 3.403062 1.197096 2.274747 4.486275 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.259129 -0.228417 -1.420991 2 6 0 -2.232451 -1.031917 -0.962257 3 6 0 -2.078816 1.162286 0.890603 4 6 0 -3.186228 1.535432 0.156293 5 1 0 -3.156473 0.316661 -2.355100 6 1 0 -4.279722 -0.399561 -1.093293 7 1 0 -3.150880 2.374119 -0.532266 8 1 0 -4.178689 1.249689 0.493145 9 6 0 1.990697 -0.827860 -1.191303 10 1 0 1.784010 -1.646120 -1.868489 11 6 0 1.987864 0.493995 -1.417907 12 1 0 1.754805 1.044677 -2.320410 13 1 0 -1.124468 1.600597 0.593034 14 1 0 -1.266292 -0.916471 -1.457583 15 6 0 -2.065462 0.058727 1.738892 16 1 0 -1.156710 -0.198481 2.276982 17 1 0 -2.987169 -0.258622 2.219278 18 6 0 -2.263784 -1.700104 0.268025 19 1 0 -1.422524 -2.308687 0.587380 20 1 0 -3.224294 -1.985787 0.689058 21 6 0 2.380675 -1.054821 0.230554 22 6 0 2.365567 1.176177 -0.146820 23 8 0 2.590230 0.189874 0.813367 24 8 0 2.506987 -2.080619 0.831818 25 8 0 2.474634 2.344122 0.092030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0282629 0.3976657 0.3582390 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 726.4438042716 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003306 0.003369 -0.003010 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831825136 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942844 0.000579703 0.001032966 2 6 0.001439172 -0.002715060 0.002442210 3 6 -0.003861700 0.003726502 -0.002035028 4 6 -0.001668058 -0.002204364 -0.000546602 5 1 -0.000016811 -0.000141516 0.000189764 6 1 0.000164081 -0.000206198 0.000326089 7 1 0.000250708 0.001195263 0.000157022 8 1 -0.000166259 -0.000512108 -0.000195954 9 6 -0.002640223 0.003617789 -0.004210677 10 1 -0.000411695 -0.000221853 0.000549378 11 6 0.003746203 -0.003482767 0.003747079 12 1 0.000614573 -0.000007311 -0.000086546 13 1 0.001924098 -0.000501073 0.000783856 14 1 0.001583040 0.000680037 0.001199405 15 6 0.004490263 -0.007453463 0.000954096 16 1 -0.000195228 -0.000516983 0.000268670 17 1 -0.000223429 0.000265231 -0.000436154 18 6 -0.002491991 0.007949233 -0.003658221 19 1 -0.000206257 -0.000639096 -0.000364975 20 1 0.000033952 0.000720030 -0.000223116 21 6 -0.003349796 -0.000392043 -0.001849656 22 6 -0.000207908 -0.000510044 0.000547796 23 8 -0.000448842 0.001235670 -0.000611020 24 8 0.003214945 -0.001493009 0.002402108 25 8 -0.000629993 0.001027432 -0.000382489 ------------------------------------------------------------------- Cartesian Forces: Max 0.007949233 RMS 0.002151642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005750286 RMS 0.000917369 Search for a saddle point. Step number 77 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01956 -0.00241 0.00287 0.00628 0.00806 Eigenvalues --- 0.01146 0.01257 0.01467 0.01781 0.02030 Eigenvalues --- 0.02426 0.02759 0.03047 0.03211 0.03384 Eigenvalues --- 0.03685 0.04050 0.04166 0.04265 0.04419 Eigenvalues --- 0.04670 0.05035 0.05177 0.05303 0.05356 Eigenvalues --- 0.05690 0.05872 0.06241 0.06350 0.06628 Eigenvalues --- 0.06960 0.07206 0.07788 0.09237 0.09879 Eigenvalues --- 0.10068 0.10574 0.10814 0.13465 0.14321 Eigenvalues --- 0.15727 0.16482 0.17777 0.20800 0.21431 Eigenvalues --- 0.23710 0.25463 0.26924 0.27913 0.28041 Eigenvalues --- 0.28210 0.28724 0.28791 0.28933 0.28999 Eigenvalues --- 0.29162 0.29339 0.29362 0.29510 0.29958 Eigenvalues --- 0.31240 0.32247 0.35831 0.39552 0.42584 Eigenvalues --- 0.44046 0.65726 0.80269 4.50880 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 R9 1 0.51609 -0.25140 -0.21478 -0.20927 0.19406 D42 D9 D33 D4 D21 1 -0.19278 0.17673 0.16483 -0.16009 0.15229 RFO step: Lambda0=8.977921775D-05 Lambda=-2.93785423D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.04533871 RMS(Int)= 0.00198899 Iteration 2 RMS(Cart)= 0.00336496 RMS(Int)= 0.00032682 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00032681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61173 0.00107 0.00000 0.01133 0.01135 2.62308 R2 4.47362 -0.00057 0.00000 -0.05252 -0.05261 4.42102 R3 2.05295 -0.00014 0.00000 0.00018 0.00018 2.05313 R4 2.05128 0.00024 0.00000 0.00121 0.00121 2.05249 R5 8.00162 -0.00003 0.00000 0.13711 0.13721 8.13883 R6 2.06330 -0.00037 0.00000 -0.00112 -0.00112 2.06218 R7 2.64632 -0.00432 0.00000 -0.02544 -0.02548 2.62085 R8 2.60810 0.00160 0.00000 0.01019 0.01013 2.61824 R9 8.92657 -0.00014 0.00000 0.22607 0.22600 9.15257 R10 2.06270 -0.00027 0.00000 -0.00091 -0.00091 2.06179 R11 2.63047 0.00336 0.00000 0.00447 0.00457 2.63503 R12 2.05169 0.00002 0.00000 0.00102 0.00102 2.05271 R13 2.05285 0.00005 0.00000 0.00113 0.00113 2.05398 R14 2.04479 0.00014 0.00000 0.00059 0.00059 2.04538 R15 2.53439 -0.00468 0.00000 0.00191 0.00198 2.53636 R16 2.81897 -0.00013 0.00000 -0.00291 -0.00283 2.81613 R17 2.04587 -0.00042 0.00000 -0.00102 -0.00102 2.04485 R18 2.81797 0.00021 0.00000 -0.00619 -0.00613 2.81184 R19 2.05409 -0.00038 0.00000 -0.00154 -0.00154 2.05255 R20 2.05366 -0.00040 0.00000 -0.00128 -0.00128 2.05238 R21 4.34894 -0.00575 0.00000 -0.01615 -0.01603 4.33291 R22 2.05284 -0.00015 0.00000 -0.00064 -0.00064 2.05220 R23 2.05404 -0.00039 0.00000 -0.00056 -0.00056 2.05348 R24 2.62723 0.00090 0.00000 0.00963 0.00946 2.63669 R25 2.25957 0.00428 0.00000 0.00824 0.00824 2.26782 R26 2.63563 -0.00087 0.00000 0.00034 0.00016 2.63579 R27 2.26218 0.00125 0.00000 0.00387 0.00387 2.26606 A1 1.76109 -0.00010 0.00000 0.00904 0.00885 1.76994 A2 2.10238 -0.00017 0.00000 -0.00213 -0.00202 2.10037 A3 2.10201 0.00009 0.00000 -0.00783 -0.00837 2.09364 A4 1.76822 0.00011 0.00000 -0.00367 -0.00376 1.76446 A5 1.51606 0.00012 0.00000 0.02752 0.02790 1.54395 A6 2.01255 0.00005 0.00000 -0.00264 -0.00282 2.00974 A7 2.33912 0.00082 0.00000 0.05442 0.05394 2.39306 A8 2.03230 0.00114 0.00000 0.03517 0.03602 2.06831 A9 2.15602 0.00038 0.00000 0.00471 0.00476 2.16077 A10 0.42219 -0.00051 0.00000 -0.01284 -0.01143 0.41076 A11 1.66376 -0.00124 0.00000 -0.05391 -0.05355 1.61022 A12 2.05873 -0.00165 0.00000 -0.04901 -0.05029 2.00845 A13 2.05897 0.00111 0.00000 0.00936 0.00881 2.06778 A14 2.03524 0.00098 0.00000 0.01249 0.01207 2.04731 A15 2.14871 0.00030 0.00000 0.00135 0.00120 2.14991 A16 0.59326 0.00007 0.00000 0.01704 0.01703 0.61029 A17 1.74914 -0.00179 0.00000 -0.03364 -0.03339 1.71575 A18 2.06701 -0.00142 0.00000 -0.01778 -0.01734 2.04967 A19 1.74950 -0.00072 0.00000 0.00807 0.00767 1.75718 A20 1.72542 0.00108 0.00000 0.01018 0.01037 1.73580 A21 1.55328 -0.00019 0.00000 0.01593 0.01618 1.56946 A22 2.11783 -0.00022 0.00000 -0.01170 -0.01199 2.10585 A23 2.09089 0.00010 0.00000 -0.00076 -0.00080 2.09009 A24 2.01484 0.00007 0.00000 0.00036 0.00007 2.01491 A25 1.37648 0.00004 0.00000 0.02241 0.02245 1.39893 A26 1.62535 0.00018 0.00000 -0.01640 -0.01632 1.60903 A27 1.77404 -0.00062 0.00000 -0.00822 -0.00839 1.76565 A28 2.26424 0.00021 0.00000 0.00177 0.00202 2.26626 A29 2.13105 -0.00044 0.00000 0.00167 0.00157 2.13261 A30 1.88763 0.00024 0.00000 -0.00345 -0.00360 1.88403 A31 1.62952 0.00030 0.00000 -0.00056 -0.00071 1.62881 A32 1.72147 0.00002 0.00000 0.01708 0.01711 1.73858 A33 1.30443 -0.00026 0.00000 -0.00472 -0.00459 1.29984 A34 2.26874 -0.00029 0.00000 -0.00399 -0.00391 2.26483 A35 1.88214 0.00096 0.00000 0.00763 0.00757 1.88970 A36 2.13223 -0.00068 0.00000 -0.00347 -0.00359 2.12864 A37 2.09127 0.00028 0.00000 0.00451 0.00472 2.09599 A38 2.08605 -0.00010 0.00000 -0.00501 -0.00519 2.08086 A39 1.78808 -0.00063 0.00000 -0.00096 -0.00118 1.78690 A40 2.00550 -0.00007 0.00000 0.00093 0.00091 2.00642 A41 1.77991 -0.00001 0.00000 -0.00238 -0.00225 1.77766 A42 1.55705 0.00044 0.00000 0.00197 0.00200 1.55905 A43 1.76696 0.00206 0.00000 0.00704 0.00659 1.77355 A44 2.10396 -0.00042 0.00000 0.00007 -0.00009 2.10387 A45 2.07771 -0.00013 0.00000 0.00305 0.00327 2.08098 A46 1.74521 -0.00046 0.00000 0.00514 0.00553 1.75074 A47 1.60025 -0.00115 0.00000 -0.01074 -0.01079 1.58947 A48 2.00778 0.00031 0.00000 -0.00417 -0.00419 2.00360 A49 1.87839 -0.00008 0.00000 -0.00145 -0.00129 1.87709 A50 2.26196 0.00004 0.00000 0.00107 0.00099 2.26296 A51 2.14283 0.00004 0.00000 0.00038 0.00030 2.14313 A52 1.87980 -0.00018 0.00000 -0.00404 -0.00392 1.87589 A53 2.26462 -0.00013 0.00000 -0.00129 -0.00135 2.26327 A54 2.13876 0.00031 0.00000 0.00533 0.00526 2.14402 A55 1.89678 -0.00094 0.00000 0.00139 0.00128 1.89806 D1 -1.33927 0.00013 0.00000 0.01407 0.01434 -1.32493 D2 -1.69853 0.00037 0.00000 0.05026 0.05066 -1.64787 D3 1.15099 -0.00040 0.00000 0.00642 0.00647 1.15747 D4 0.58376 0.00012 0.00000 0.01495 0.01501 0.59877 D5 0.22450 0.00036 0.00000 0.05114 0.05134 0.27584 D6 3.07402 -0.00041 0.00000 0.00730 0.00715 3.08117 D7 -2.95864 0.00003 0.00000 -0.02209 -0.02191 -2.98054 D8 2.96529 0.00027 0.00000 0.01410 0.01442 2.97971 D9 -0.46837 -0.00050 0.00000 -0.02973 -0.02977 -0.49814 D10 0.07684 -0.00030 0.00000 -0.03132 -0.03104 0.04580 D11 2.24578 -0.00041 0.00000 -0.03794 -0.03793 2.20786 D12 -2.01977 -0.00031 0.00000 -0.03439 -0.03434 -2.05411 D13 -2.09436 -0.00012 0.00000 -0.03104 -0.03077 -2.12512 D14 0.07459 -0.00023 0.00000 -0.03766 -0.03765 0.03694 D15 2.09222 -0.00013 0.00000 -0.03411 -0.03406 2.05816 D16 2.17831 -0.00019 0.00000 -0.03360 -0.03328 2.14502 D17 -1.93594 -0.00030 0.00000 -0.04022 -0.04016 -1.97610 D18 0.08170 -0.00020 0.00000 -0.03667 -0.03658 0.04512 D19 -1.89419 0.00016 0.00000 -0.03618 -0.03619 -1.93038 D20 0.37328 0.00032 0.00000 -0.03301 -0.03295 0.34033 D21 2.28021 0.00054 0.00000 -0.04152 -0.04138 2.23883 D22 -1.01808 0.00006 0.00000 -0.13853 -0.13913 -1.15722 D23 1.24939 0.00023 0.00000 -0.13536 -0.13589 1.11350 D24 -3.12687 0.00044 0.00000 -0.14387 -0.14432 3.01199 D25 1.77974 0.00035 0.00000 -0.03508 -0.03411 1.74563 D26 -2.23597 0.00052 0.00000 -0.03190 -0.03087 -2.26684 D27 -0.32905 0.00073 0.00000 -0.04041 -0.03930 -0.36835 D28 -1.22668 0.00021 0.00000 0.02976 0.02964 -1.19705 D29 -3.12608 -0.00047 0.00000 0.01853 0.01826 -3.10781 D30 0.48932 0.00004 0.00000 0.02213 0.02175 0.51107 D31 1.46173 0.00032 0.00000 0.05294 0.05250 1.51423 D32 -0.43766 -0.00037 0.00000 0.04171 0.04113 -0.39653 D33 -3.10545 0.00014 0.00000 0.04530 0.04461 -3.06084 D34 1.61873 -0.00013 0.00000 -0.00145 -0.00005 1.61868 D35 -0.28067 -0.00081 0.00000 -0.01268 -0.01142 -0.29208 D36 -2.94845 -0.00031 0.00000 -0.00909 -0.00794 -2.95639 D37 0.97479 -0.00020 0.00000 -0.01646 -0.01669 0.95810 D38 -0.89363 -0.00095 0.00000 -0.03017 -0.03013 -0.92376 D39 2.62862 -0.00082 0.00000 0.00684 0.00670 2.63532 D40 1.64458 0.00025 0.00000 0.00702 0.00679 1.65137 D41 -0.22385 -0.00050 0.00000 -0.00668 -0.00664 -0.23049 D42 -2.98478 -0.00037 0.00000 0.03032 0.03018 -2.95460 D43 -1.22230 0.00109 0.00000 0.02612 0.02604 -1.19626 D44 -3.09073 0.00034 0.00000 0.01241 0.01261 -3.07812 D45 0.43152 0.00046 0.00000 0.04942 0.04943 0.48095 D46 -1.95510 0.00022 0.00000 0.00503 0.00481 -1.95029 D47 0.33660 0.00000 0.00000 0.00439 0.00432 0.34091 D48 2.45046 -0.00071 0.00000 -0.00315 -0.00336 2.44710 D49 2.63739 0.00000 0.00000 -0.01043 -0.01064 2.62675 D50 -1.35410 -0.00022 0.00000 -0.01107 -0.01113 -1.36523 D51 0.75976 -0.00093 0.00000 -0.01860 -0.01881 0.74096 D52 0.42561 -0.00018 0.00000 -0.01769 -0.01790 0.40770 D53 2.71730 -0.00039 0.00000 -0.01833 -0.01840 2.69890 D54 -1.45202 -0.00110 0.00000 -0.02586 -0.02607 -1.47809 D55 3.11988 -0.00037 0.00000 0.00342 0.00339 3.12327 D56 -0.51149 -0.00015 0.00000 0.00462 0.00463 -0.50685 D57 1.16837 -0.00003 0.00000 0.00495 0.00483 1.17320 D58 0.79237 -0.00035 0.00000 0.02436 0.02434 0.81672 D59 -2.83899 -0.00013 0.00000 0.02556 0.02559 -2.81341 D60 -1.15914 -0.00001 0.00000 0.02590 0.02578 -1.13336 D61 0.25771 0.00012 0.00000 0.01830 0.01830 0.27601 D62 2.90952 0.00034 0.00000 0.01951 0.01954 2.92907 D63 -1.69380 0.00046 0.00000 0.01984 0.01973 -1.67407 D64 0.48581 -0.00029 0.00000 -0.00235 -0.00248 0.48334 D65 -1.33309 -0.00050 0.00000 -0.02354 -0.02356 -1.35665 D66 1.79557 -0.00049 0.00000 -0.00768 -0.00774 1.78783 D67 1.84905 -0.00011 0.00000 0.01297 0.01291 1.86196 D68 0.03015 -0.00033 0.00000 -0.00822 -0.00818 0.02197 D69 -3.12438 -0.00031 0.00000 0.00764 0.00765 -3.11673 D70 -1.31772 0.00028 0.00000 0.01257 0.01248 -1.30524 D71 -3.13662 0.00006 0.00000 -0.00862 -0.00861 3.13795 D72 -0.00796 0.00008 0.00000 0.00724 0.00721 -0.00075 D73 -1.68858 -0.00019 0.00000 0.01360 0.01355 -1.67503 D74 1.44878 -0.00011 0.00000 0.01377 0.01372 1.46250 D75 3.12745 0.00021 0.00000 -0.00828 -0.00825 3.11920 D76 -0.01837 0.00028 0.00000 -0.00811 -0.00809 -0.02646 D77 0.00872 -0.00016 0.00000 -0.00793 -0.00787 0.00085 D78 -3.13710 -0.00008 0.00000 -0.00776 -0.00771 3.13837 D79 1.55157 -0.00001 0.00000 -0.00860 -0.00871 1.54286 D80 -1.58594 -0.00005 0.00000 -0.00692 -0.00702 -1.59296 D81 0.00467 0.00002 0.00000 -0.00430 -0.00426 0.00041 D82 -3.13283 -0.00002 0.00000 -0.00262 -0.00257 -3.13540 D83 3.13456 0.00004 0.00000 0.01004 0.01006 -3.13856 D84 -0.00294 -0.00001 0.00000 0.01173 0.01175 0.00881 D85 0.06906 -0.00021 0.00000 -0.03591 -0.03558 0.03347 D86 2.23568 -0.00012 0.00000 -0.03154 -0.03132 2.20437 D87 -2.02655 -0.00010 0.00000 -0.03746 -0.03724 -2.06379 D88 -2.10516 -0.00026 0.00000 -0.03951 -0.03937 -2.14453 D89 0.06146 -0.00016 0.00000 -0.03513 -0.03510 0.02636 D90 2.08242 -0.00015 0.00000 -0.04105 -0.04103 2.04139 D91 2.16534 -0.00028 0.00000 -0.04070 -0.04057 2.12477 D92 -1.95122 -0.00019 0.00000 -0.03633 -0.03630 -1.98752 D93 0.06974 -0.00017 0.00000 -0.04225 -0.04223 0.02751 D94 -0.00564 0.00017 0.00000 0.00505 0.00506 -0.00058 D95 3.13983 0.00010 0.00000 0.00489 0.00491 -3.13845 D96 0.00093 -0.00012 0.00000 -0.00077 -0.00079 0.00014 D97 3.13879 -0.00008 0.00000 -0.00232 -0.00236 3.13643 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.199773 0.001800 NO RMS Displacement 0.047148 0.001200 NO Predicted change in Energy=-9.991256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969822 -1.408406 0.439624 2 6 0 -0.587131 -1.470220 0.334263 3 6 0 -0.984382 1.297902 0.986428 4 6 0 -2.289904 0.835182 1.020258 5 1 0 -2.591873 -1.485522 -0.447802 6 1 0 -2.455915 -1.688074 1.369773 7 1 0 -2.998657 1.119989 0.247934 8 1 0 -2.728429 0.526435 1.965650 9 6 0 2.421015 -0.232299 -2.488475 10 1 0 2.483995 -1.306003 -2.609797 11 6 0 1.590588 0.650994 -3.064364 12 1 0 0.784103 0.486535 -3.766822 13 1 0 -0.642093 1.762966 0.060713 14 1 0 -0.133114 -1.333973 -0.648667 15 6 0 -0.012510 0.908208 1.907272 16 1 0 1.001070 1.289514 1.823535 17 1 0 -0.315696 0.629351 2.912197 18 6 0 0.276384 -1.310876 1.407771 19 1 0 1.351872 -1.338363 1.259723 20 1 0 -0.054304 -1.598700 2.402064 21 6 0 3.353133 0.522755 -1.604254 22 6 0 1.947086 2.011588 -2.578852 23 8 0 3.019891 1.874398 -1.698094 24 8 0 4.243972 0.119760 -0.908416 25 8 0 1.452498 3.072028 -2.841153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388076 0.000000 3 C 2.931585 2.871520 0.000000 4 C 2.339503 2.947016 1.385511 0.000000 5 H 1.086471 2.151941 3.519729 2.762617 0.000000 6 H 1.086130 2.147578 3.350883 2.552751 1.833874 7 H 2.736426 3.540069 2.152749 1.086246 2.727308 8 H 2.578343 3.351598 2.143767 1.086920 3.145055 9 C 5.407073 4.306883 5.100313 5.970216 5.555534 10 H 5.398698 4.257496 5.634075 6.368051 5.520044 11 C 5.403294 4.559899 4.843334 5.637046 5.376252 12 H 5.372997 4.746375 5.136073 5.699755 5.128559 13 H 3.458907 3.245203 1.091052 2.120564 3.822683 14 H 2.136215 1.091259 3.213248 3.484578 2.471601 15 C 3.369238 2.908860 1.394400 2.445128 4.234316 16 H 4.245018 3.515174 2.154725 3.417920 5.076321 17 H 3.605857 3.335809 2.145388 2.742134 4.576382 18 C 2.447910 1.386891 2.927932 3.367724 3.420607 19 H 3.422152 2.152579 3.533082 4.247843 4.300049 20 H 2.748926 2.139209 3.355499 3.582049 3.817566 21 C 6.020022 4.822393 5.111411 6.231335 6.380725 22 C 6.012464 5.199181 4.670554 5.682395 6.113371 23 O 6.343806 5.322364 4.855225 6.055025 6.659143 24 O 6.539399 5.235632 5.684553 6.850047 7.036894 25 O 6.523041 5.905538 4.871991 5.824050 6.546475 6 7 8 9 10 6 H 0.000000 7 H 3.072183 0.000000 8 H 2.309412 1.837356 0.000000 9 C 6.386689 6.220084 6.850670 0.000000 10 H 6.354971 6.641651 7.173695 1.082370 0.000000 11 C 6.442593 5.679123 6.631023 1.342186 2.198782 12 H 6.450678 5.552369 6.723147 2.197811 2.727917 13 H 4.112574 2.449870 3.083925 4.456688 5.130557 14 H 3.097562 3.877777 4.126916 3.334989 3.270485 15 C 3.605525 3.422766 2.743241 5.152222 5.615976 16 H 4.585049 4.302217 3.809416 4.788067 5.346981 17 H 3.511420 3.812782 2.593805 6.115495 6.486623 18 C 2.758474 4.240308 3.565928 4.576406 4.584149 19 H 3.825395 5.098462 4.541438 4.051596 4.031865 20 H 2.615597 4.549809 3.443487 5.649037 5.625601 21 C 6.890401 6.643231 7.051923 1.490234 2.260724 22 C 6.976070 5.765937 6.687198 2.295171 3.360899 23 O 7.217164 6.370170 6.948612 2.328417 3.351617 24 O 7.303895 7.402247 7.552484 2.437971 2.832846 25 O 7.460976 5.758967 6.860434 3.461356 4.503850 11 12 13 14 15 11 C 0.000000 12 H 1.082087 0.000000 13 H 3.998431 4.279408 0.000000 14 H 3.570272 3.725376 3.217656 0.000000 15 C 5.230034 5.745237 2.129969 3.402168 0.000000 16 H 4.964554 5.651896 2.455948 3.779000 1.086163 17 H 6.273251 6.770469 3.085868 4.070348 1.086074 18 C 5.057278 5.501352 3.479464 2.096940 2.292879 19 H 4.765738 5.377617 3.877082 2.418089 2.707017 20 H 6.135848 6.565538 4.138625 3.063209 2.555612 21 C 2.292363 3.358262 4.502452 4.063804 4.879236 22 C 1.487961 2.256011 3.705801 4.386984 5.018244 23 O 2.325148 3.347318 4.063982 4.619132 4.809121 24 O 3.459879 4.502854 5.245281 4.619490 5.164048 25 O 2.435220 2.826374 3.810746 5.170494 5.419955 16 17 18 19 20 16 H 0.000000 17 H 1.831631 0.000000 18 C 2.731311 2.525538 0.000000 19 H 2.710477 3.063226 1.085978 0.000000 20 H 3.128944 2.300603 1.086654 1.830314 0.000000 21 C 4.227275 5.819794 4.679837 3.958682 5.671135 22 C 4.560410 6.097736 5.451896 5.129436 6.469101 23 O 4.101170 5.825038 5.226777 4.674698 6.190668 24 O 4.398669 5.970539 4.811777 3.897588 5.691007 25 O 5.014026 6.495708 6.216627 6.023194 7.181746 21 22 23 24 25 21 C 0.000000 22 C 2.267914 0.000000 23 O 1.395276 1.394799 0.000000 24 O 1.200078 3.412485 2.280508 0.000000 25 O 3.411909 1.199146 2.279829 4.499298 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.314662 -0.217630 -1.408148 2 6 0 -2.245843 -1.000437 -0.993906 3 6 0 -2.154826 1.142306 0.915544 4 6 0 -3.271310 1.501573 0.177959 5 1 0 -3.253722 0.349440 -2.332884 6 1 0 -4.321670 -0.456518 -1.078688 7 1 0 -3.242399 2.358691 -0.488707 8 1 0 -4.260709 1.209068 0.519901 9 6 0 2.053259 -0.828402 -1.187198 10 1 0 1.870148 -1.650510 -1.867002 11 6 0 2.041514 0.494357 -1.414429 12 1 0 1.828356 1.038318 -2.325243 13 1 0 -1.204347 1.602260 0.640903 14 1 0 -1.270858 -0.837292 -1.456112 15 6 0 -2.109746 0.011334 1.729927 16 1 0 -1.201555 -0.232463 2.273528 17 1 0 -3.027056 -0.352245 2.183700 18 6 0 -2.218811 -1.697347 0.204866 19 1 0 -1.341228 -2.269502 0.490932 20 1 0 -3.152486 -2.049170 0.635318 21 6 0 2.415274 -1.045621 0.241983 22 6 0 2.393193 1.188704 -0.146268 23 8 0 2.608825 0.208424 0.822246 24 8 0 2.534252 -2.070634 0.854666 25 8 0 2.488081 2.361823 0.083385 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0314274 0.3877586 0.3507508 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 723.8490837677 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004146 0.001565 -0.003618 Ang= -0.66 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831999852 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001668889 0.001413494 -0.000678689 2 6 -0.001087611 -0.000935514 -0.003441495 3 6 -0.000140227 0.001837411 0.001284838 4 6 0.000805980 -0.002465396 -0.001536683 5 1 0.000052115 0.000062041 0.000172956 6 1 0.000489885 -0.000065067 0.000116367 7 1 -0.000030389 0.000955431 0.000681624 8 1 0.000201411 -0.000844475 -0.000653012 9 6 -0.003115585 0.004941777 -0.004186818 10 1 -0.000645078 0.000068263 0.000620697 11 6 0.003282193 -0.005758992 0.001837231 12 1 0.000020485 -0.000246901 -0.000118131 13 1 0.000263786 -0.000352988 -0.000160031 14 1 -0.003476806 -0.000558259 -0.002205111 15 6 -0.000274926 -0.004349833 -0.001062250 16 1 0.000186994 -0.000278365 -0.000166943 17 1 -0.000004764 0.000000460 0.000254103 18 6 0.001180720 0.005375198 0.007086114 19 1 0.000147199 -0.000305247 -0.000414411 20 1 0.000205211 0.000752559 0.000576850 21 6 0.001641892 -0.000498385 0.001994616 22 6 -0.000429904 0.001341356 0.001300360 23 8 0.000511063 -0.000028323 0.000235955 24 8 -0.002847780 0.001772101 -0.002186317 25 8 0.001395247 -0.001832344 0.000648181 ------------------------------------------------------------------- Cartesian Forces: Max 0.007086114 RMS 0.001960261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006519004 RMS 0.000995581 Search for a saddle point. Step number 78 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01970 -0.00341 0.00300 0.00631 0.00808 Eigenvalues --- 0.01149 0.01299 0.01492 0.01784 0.02055 Eigenvalues --- 0.02435 0.02783 0.03038 0.03220 0.03374 Eigenvalues --- 0.03747 0.04060 0.04250 0.04292 0.04490 Eigenvalues --- 0.04666 0.05068 0.05211 0.05337 0.05364 Eigenvalues --- 0.05718 0.05884 0.06203 0.06335 0.06647 Eigenvalues --- 0.06970 0.07212 0.07769 0.09248 0.09896 Eigenvalues --- 0.10100 0.10581 0.10825 0.13489 0.14332 Eigenvalues --- 0.15713 0.16502 0.17790 0.20865 0.21436 Eigenvalues --- 0.23739 0.25465 0.27023 0.27967 0.28043 Eigenvalues --- 0.28212 0.28720 0.28846 0.28943 0.29025 Eigenvalues --- 0.29173 0.29340 0.29366 0.29546 0.30018 Eigenvalues --- 0.31307 0.32242 0.35910 0.39594 0.42589 Eigenvalues --- 0.44039 0.65883 0.80280 4.50833 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52097 -0.25029 -0.21177 -0.20558 -0.19082 D9 R9 D4 D33 D21 1 0.17528 0.17115 -0.16343 0.16090 0.15740 RFO step: Lambda0=6.325140358D-06 Lambda=-4.09277502D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.03942840 RMS(Int)= 0.00325104 Iteration 2 RMS(Cart)= 0.00388565 RMS(Int)= 0.00108387 Iteration 3 RMS(Cart)= 0.00002726 RMS(Int)= 0.00108373 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00108373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62308 -0.00253 0.00000 -0.00695 -0.00733 2.61576 R2 4.42102 -0.00164 0.00000 -0.04219 -0.04286 4.37816 R3 2.05313 -0.00017 0.00000 0.00034 0.00034 2.05347 R4 2.05249 -0.00011 0.00000 0.00003 0.00003 2.05252 R5 8.13883 -0.00001 0.00000 0.11722 0.11615 8.25498 R6 2.06218 0.00047 0.00000 0.00183 0.00183 2.06401 R7 2.62085 0.00608 0.00000 0.02565 0.02575 2.64660 R8 2.61824 -0.00045 0.00000 0.00619 0.00631 2.62455 R9 9.15257 -0.00011 0.00000 0.22775 0.22904 9.38162 R10 2.06179 0.00007 0.00000 0.00029 0.00029 2.06208 R11 2.63503 -0.00010 0.00000 0.00133 0.00116 2.63619 R12 2.05271 -0.00022 0.00000 -0.00120 -0.00120 2.05151 R13 2.05398 -0.00041 0.00000 -0.00117 -0.00117 2.05281 R14 2.04538 -0.00018 0.00000 -0.00016 -0.00016 2.04522 R15 2.53636 -0.00652 0.00000 -0.00072 0.00007 2.53643 R16 2.81613 0.00052 0.00000 0.00032 0.00045 2.81659 R17 2.04485 0.00010 0.00000 0.00021 0.00021 2.04506 R18 2.81184 0.00127 0.00000 0.00586 0.00595 2.81779 R19 2.05255 0.00009 0.00000 0.00099 0.00099 2.05354 R20 2.05238 0.00024 0.00000 0.00131 0.00131 2.05370 R21 4.33291 -0.00441 0.00000 -0.02752 -0.02768 4.30523 R22 2.05220 0.00021 0.00000 0.00118 0.00118 2.05338 R23 2.05348 0.00026 0.00000 0.00030 0.00030 2.05378 R24 2.63669 -0.00183 0.00000 -0.00513 -0.00540 2.63129 R25 2.26782 -0.00398 0.00000 -0.00351 -0.00351 2.26431 R26 2.63579 -0.00133 0.00000 -0.00323 -0.00353 2.63226 R27 2.26606 -0.00234 0.00000 -0.00285 -0.00285 2.26320 A1 1.76994 -0.00004 0.00000 0.00982 0.00905 1.77899 A2 2.10037 -0.00024 0.00000 -0.00031 -0.00022 2.10015 A3 2.09364 0.00007 0.00000 -0.00352 -0.00350 2.09014 A4 1.76446 0.00042 0.00000 0.00006 -0.00048 1.76398 A5 1.54395 -0.00034 0.00000 0.00107 0.00229 1.54624 A6 2.00974 0.00016 0.00000 -0.00105 -0.00117 2.00857 A7 2.39306 -0.00021 0.00000 0.04183 0.04396 2.43702 A8 2.06831 -0.00212 0.00000 -0.05020 -0.05289 2.01542 A9 2.16077 -0.00068 0.00000 -0.01490 -0.01435 2.14642 A10 0.41076 0.00218 0.00000 0.08239 0.08609 0.49685 A11 1.61022 0.00061 0.00000 -0.02132 -0.02300 1.58721 A12 2.00845 0.00283 0.00000 0.06856 0.06978 2.07822 A13 2.06778 -0.00062 0.00000 -0.00582 -0.00550 2.06227 A14 2.04731 -0.00039 0.00000 -0.00300 -0.00302 2.04429 A15 2.14991 -0.00002 0.00000 -0.00703 -0.00685 2.14306 A16 0.61029 0.00013 0.00000 0.02213 0.02290 0.63319 A17 1.71575 0.00034 0.00000 -0.01284 -0.01405 1.70169 A18 2.04967 0.00034 0.00000 0.00691 0.00673 2.05640 A19 1.75718 0.00027 0.00000 0.00622 0.00612 1.76330 A20 1.73580 0.00026 0.00000 0.01011 0.00954 1.74533 A21 1.56946 -0.00044 0.00000 -0.00466 -0.00401 1.56544 A22 2.10585 0.00015 0.00000 0.00160 0.00156 2.10740 A23 2.09009 -0.00018 0.00000 -0.00318 -0.00319 2.08690 A24 2.01491 -0.00002 0.00000 -0.00346 -0.00349 2.01142 A25 1.39893 -0.00016 0.00000 0.02671 0.02723 1.42616 A26 1.60903 0.00020 0.00000 -0.01827 -0.01919 1.58985 A27 1.76565 -0.00046 0.00000 -0.01603 -0.01580 1.74984 A28 2.26626 -0.00009 0.00000 -0.00205 -0.00151 2.26475 A29 2.13261 -0.00030 0.00000 -0.00048 -0.00067 2.13195 A30 1.88403 0.00040 0.00000 0.00260 0.00224 1.88628 A31 1.62881 0.00017 0.00000 -0.00356 -0.00383 1.62499 A32 1.73858 0.00012 0.00000 0.02035 0.02033 1.75891 A33 1.29984 -0.00053 0.00000 -0.02215 -0.02196 1.27788 A34 2.26483 0.00002 0.00000 0.00156 0.00181 2.26665 A35 1.88970 -0.00017 0.00000 -0.00651 -0.00668 1.88302 A36 2.12864 0.00015 0.00000 0.00495 0.00487 2.13351 A37 2.09599 -0.00020 0.00000 0.00030 0.00022 2.09622 A38 2.08086 0.00016 0.00000 -0.00401 -0.00380 2.07706 A39 1.78690 0.00065 0.00000 0.00513 0.00439 1.79129 A40 2.00642 0.00004 0.00000 -0.00151 -0.00160 2.00481 A41 1.77766 -0.00032 0.00000 -0.00121 -0.00120 1.77645 A42 1.55905 -0.00034 0.00000 0.00692 0.00755 1.56660 A43 1.77355 -0.00005 0.00000 0.00273 0.00242 1.77597 A44 2.10387 -0.00032 0.00000 -0.00708 -0.00684 2.09702 A45 2.08098 0.00044 0.00000 0.00053 0.00033 2.08131 A46 1.75074 0.00012 0.00000 0.00826 0.00761 1.75835 A47 1.58947 -0.00025 0.00000 0.00226 0.00320 1.59267 A48 2.00360 -0.00002 0.00000 0.00073 0.00063 2.00423 A49 1.87709 0.00085 0.00000 0.00154 0.00189 1.87898 A50 2.26296 0.00010 0.00000 0.00138 0.00120 2.26416 A51 2.14313 -0.00095 0.00000 -0.00293 -0.00310 2.14003 A52 1.87589 0.00073 0.00000 0.00395 0.00422 1.88011 A53 2.26327 0.00018 0.00000 0.00013 -0.00001 2.26326 A54 2.14402 -0.00091 0.00000 -0.00407 -0.00421 2.13981 A55 1.89806 -0.00181 0.00000 -0.00158 -0.00167 1.89639 D1 -1.32493 -0.00002 0.00000 0.00280 0.00184 -1.32309 D2 -1.64787 -0.00117 0.00000 -0.01873 -0.01458 -1.66245 D3 1.15747 -0.00056 0.00000 0.00607 0.00683 1.16430 D4 0.59877 0.00037 0.00000 0.00960 0.00750 0.60627 D5 0.27584 -0.00078 0.00000 -0.01193 -0.00893 0.26691 D6 3.08117 -0.00017 0.00000 0.01287 0.01249 3.09366 D7 -2.98054 0.00039 0.00000 -0.00343 -0.00534 -2.98588 D8 2.97971 -0.00076 0.00000 -0.02496 -0.02176 2.95795 D9 -0.49814 -0.00015 0.00000 -0.00016 -0.00035 -0.49849 D10 0.04580 -0.00054 0.00000 -0.02748 -0.02762 0.01817 D11 2.20786 -0.00020 0.00000 -0.02031 -0.02058 2.18728 D12 -2.05411 -0.00028 0.00000 -0.02389 -0.02414 -2.07824 D13 -2.12512 -0.00042 0.00000 -0.03085 -0.03063 -2.15576 D14 0.03694 -0.00009 0.00000 -0.02368 -0.02359 0.01335 D15 2.05816 -0.00017 0.00000 -0.02726 -0.02715 2.03101 D16 2.14502 -0.00054 0.00000 -0.03000 -0.02988 2.11514 D17 -1.97610 -0.00021 0.00000 -0.02283 -0.02284 -1.99894 D18 0.04512 -0.00029 0.00000 -0.02641 -0.02639 0.01873 D19 -1.93038 0.00004 0.00000 -0.03424 -0.03488 -1.96526 D20 0.34033 -0.00008 0.00000 -0.03534 -0.03551 0.30482 D21 2.23883 0.00033 0.00000 -0.03845 -0.03873 2.20010 D22 -1.15722 -0.00037 0.00000 -0.12946 -0.12589 -1.28311 D23 1.11350 -0.00049 0.00000 -0.13056 -0.12652 0.98698 D24 3.01199 -0.00008 0.00000 -0.13366 -0.12974 2.88226 D25 1.74563 0.00073 0.00000 -0.03133 -0.03349 1.71214 D26 -2.26684 0.00062 0.00000 -0.03244 -0.03412 -2.30096 D27 -0.36835 0.00102 0.00000 -0.03554 -0.03734 -0.40569 D28 -1.19705 0.00003 0.00000 0.01648 0.01580 -1.18125 D29 -3.10781 0.00006 0.00000 0.00737 0.00765 -3.10016 D30 0.51107 -0.00018 0.00000 0.02092 0.02112 0.53219 D31 1.51423 -0.00041 0.00000 0.03947 0.04091 1.55515 D32 -0.39653 -0.00037 0.00000 0.03036 0.03277 -0.36377 D33 -3.06084 -0.00061 0.00000 0.04391 0.04623 -3.01461 D34 1.61868 -0.00022 0.00000 0.02040 0.01608 1.63476 D35 -0.29208 -0.00018 0.00000 0.01129 0.00793 -0.28415 D36 -2.95639 -0.00042 0.00000 0.02484 0.02140 -2.93499 D37 0.95810 -0.00014 0.00000 -0.01813 -0.01953 0.93857 D38 -0.92376 -0.00069 0.00000 -0.03540 -0.03609 -0.95984 D39 2.63532 -0.00054 0.00000 -0.02072 -0.02143 2.61388 D40 1.65137 -0.00017 0.00000 0.00569 0.00517 1.65655 D41 -0.23049 -0.00073 0.00000 -0.01157 -0.01139 -0.24187 D42 -2.95460 -0.00058 0.00000 0.00311 0.00327 -2.95133 D43 -1.19626 0.00005 0.00000 0.01682 0.01611 -1.18015 D44 -3.07812 -0.00051 0.00000 -0.00045 -0.00045 -3.07857 D45 0.48095 -0.00036 0.00000 0.01423 0.01421 0.49516 D46 -1.95029 -0.00009 0.00000 -0.00931 -0.00989 -1.96018 D47 0.34091 0.00001 0.00000 -0.00408 -0.00436 0.33656 D48 2.44710 0.00013 0.00000 -0.00418 -0.00479 2.44232 D49 2.62675 -0.00028 0.00000 -0.01975 -0.01988 2.60687 D50 -1.36523 -0.00018 0.00000 -0.01452 -0.01435 -1.37958 D51 0.74096 -0.00007 0.00000 -0.01462 -0.01478 0.72618 D52 0.40770 -0.00026 0.00000 -0.03502 -0.03558 0.37212 D53 2.69890 -0.00017 0.00000 -0.02979 -0.03005 2.66886 D54 -1.47809 -0.00005 0.00000 -0.02989 -0.03048 -1.50857 D55 3.12327 -0.00045 0.00000 0.00424 0.00429 3.12756 D56 -0.50685 -0.00045 0.00000 -0.00809 -0.00784 -0.51469 D57 1.17320 -0.00042 0.00000 0.00196 0.00256 1.17575 D58 0.81672 0.00011 0.00000 0.03115 0.03113 0.84784 D59 -2.81341 0.00011 0.00000 0.01882 0.01900 -2.79441 D60 -1.13336 0.00014 0.00000 0.02887 0.02939 -1.10397 D61 0.27601 -0.00012 0.00000 0.01693 0.01685 0.29285 D62 2.92907 -0.00011 0.00000 0.00461 0.00472 2.93379 D63 -1.67407 -0.00008 0.00000 0.01465 0.01512 -1.65895 D64 0.48334 0.00008 0.00000 0.00263 0.00253 0.48586 D65 -1.35665 -0.00024 0.00000 -0.02180 -0.02179 -1.37845 D66 1.78783 -0.00042 0.00000 -0.02168 -0.02159 1.76624 D67 1.86196 0.00005 0.00000 0.02243 0.02216 1.88412 D68 0.02197 -0.00027 0.00000 -0.00200 -0.00216 0.01981 D69 -3.11673 -0.00045 0.00000 -0.00188 -0.00196 -3.11869 D70 -1.30524 0.00045 0.00000 0.02550 0.02549 -1.27976 D71 3.13795 0.00014 0.00000 0.00107 0.00117 3.13912 D72 -0.00075 -0.00004 0.00000 0.00119 0.00137 0.00062 D73 -1.67503 -0.00017 0.00000 0.02354 0.02424 -1.65078 D74 1.46250 -0.00018 0.00000 0.02080 0.02143 1.48392 D75 3.11920 0.00035 0.00000 0.00167 0.00169 3.12089 D76 -0.02646 0.00034 0.00000 -0.00106 -0.00113 -0.02759 D77 0.00085 -0.00002 0.00000 -0.00108 -0.00131 -0.00047 D78 3.13837 -0.00003 0.00000 -0.00381 -0.00413 3.13424 D79 1.54286 0.00015 0.00000 -0.01043 -0.01055 1.53231 D80 -1.59296 -0.00001 0.00000 -0.01203 -0.01212 -1.60507 D81 0.00041 0.00010 0.00000 -0.00092 -0.00099 -0.00058 D82 -3.13540 -0.00006 0.00000 -0.00251 -0.00255 -3.13796 D83 -3.13856 -0.00007 0.00000 -0.00080 -0.00080 -3.13936 D84 0.00881 -0.00023 0.00000 -0.00239 -0.00236 0.00645 D85 0.03347 0.00006 0.00000 -0.01997 -0.02033 0.01314 D86 2.20437 -0.00027 0.00000 -0.02356 -0.02400 2.18037 D87 -2.06379 -0.00033 0.00000 -0.02146 -0.02182 -2.08560 D88 -2.14453 0.00015 0.00000 -0.02190 -0.02187 -2.16640 D89 0.02636 -0.00018 0.00000 -0.02549 -0.02554 0.00082 D90 2.04139 -0.00024 0.00000 -0.02339 -0.02336 2.01803 D91 2.12477 0.00021 0.00000 -0.02181 -0.02184 2.10293 D92 -1.98752 -0.00012 0.00000 -0.02541 -0.02551 -2.01303 D93 0.02751 -0.00018 0.00000 -0.02330 -0.02333 0.00418 D94 -0.00058 0.00008 0.00000 0.00049 0.00067 0.00009 D95 -3.13845 0.00009 0.00000 0.00298 0.00323 -3.13521 D96 0.00014 -0.00011 0.00000 0.00021 0.00014 0.00027 D97 3.13643 0.00004 0.00000 0.00169 0.00158 3.13802 Item Value Threshold Converged? Maximum Force 0.006519 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.207768 0.001800 NO RMS Displacement 0.042383 0.001200 NO Predicted change in Energy=-1.290443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988287 -1.387239 0.460810 2 6 0 -0.613120 -1.445869 0.314237 3 6 0 -1.007847 1.303884 1.030332 4 6 0 -2.312138 0.827519 1.058830 5 1 0 -2.636543 -1.465736 -0.407757 6 1 0 -2.442992 -1.680152 1.402703 7 1 0 -3.028387 1.125094 0.299235 8 1 0 -2.744131 0.503735 2.001485 9 6 0 2.486700 -0.237806 -2.516691 10 1 0 2.577156 -1.309861 -2.634412 11 6 0 1.645157 0.623021 -3.110277 12 1 0 0.856429 0.438749 -3.827986 13 1 0 -0.674239 1.786131 0.110072 14 1 0 -0.243060 -1.310641 -0.704451 15 6 0 -0.033568 0.893279 1.940411 16 1 0 0.977699 1.284761 1.869921 17 1 0 -0.338680 0.592712 2.939228 18 6 0 0.275000 -1.294961 1.386583 19 1 0 1.347581 -1.310792 1.213296 20 1 0 -0.031768 -1.614179 2.379135 21 6 0 3.382436 0.539370 -1.613824 22 6 0 1.965238 1.992246 -2.614116 23 8 0 3.021845 1.880599 -1.713356 24 8 0 4.265275 0.159350 -0.898346 25 8 0 1.456016 3.041955 -2.884550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384199 0.000000 3 C 2.920233 2.868753 0.000000 4 C 2.316821 2.934173 1.388853 0.000000 5 H 1.086649 2.148468 3.520163 2.741374 0.000000 6 H 1.086148 2.141980 3.332082 2.534518 1.833359 7 H 2.723919 3.527548 2.156166 1.085610 2.713997 8 H 2.553578 3.344992 2.144309 1.086302 3.113653 9 C 5.496564 4.368346 5.212488 6.078496 5.674771 10 H 5.516308 4.346365 5.754499 6.489501 5.671415 11 C 5.476836 4.594281 4.964539 5.751823 5.477178 12 H 5.460807 4.782193 5.275153 5.837117 5.246511 13 H 3.452539 3.239019 1.091208 2.121743 3.833200 14 H 2.099885 1.092225 3.229568 3.458608 2.416784 15 C 3.348270 2.907222 1.395012 2.444052 4.225438 16 H 4.233468 3.522385 2.155845 3.419059 5.080925 17 H 3.575467 3.334922 2.144162 2.735976 4.551889 18 C 2.447047 1.400520 2.920035 3.362384 3.424311 19 H 3.420540 2.161226 3.523925 4.241436 4.304075 20 H 2.749443 2.151767 3.359627 3.592378 3.817546 21 C 6.071293 4.860356 5.181759 6.297165 6.457798 22 C 6.042057 5.200367 4.753428 5.757002 6.164580 23 O 6.364526 5.328179 4.909057 6.102898 6.702231 24 O 6.583790 5.276914 5.730233 6.894879 7.107508 25 O 6.532413 5.886776 4.941438 5.886677 6.572885 6 7 8 9 10 6 H 0.000000 7 H 3.070788 0.000000 8 H 2.284422 1.834270 0.000000 9 C 6.460950 6.340593 6.951646 0.000000 10 H 6.452697 6.779189 7.286753 1.082286 0.000000 11 C 6.510343 5.806795 6.738708 1.342223 2.197977 12 H 6.537280 5.709362 6.852079 2.198865 2.728216 13 H 4.100549 2.452502 3.083251 4.581238 5.262028 14 H 3.068605 3.833828 4.107238 3.447721 3.417363 15 C 3.566090 3.422884 2.739092 5.243745 5.709529 16 H 4.550838 4.305958 3.805171 4.882382 5.438690 17 H 3.457593 3.806247 2.583306 6.199966 6.571708 18 C 2.745198 4.236905 3.567711 4.609201 4.633416 19 H 3.813232 5.090987 4.544871 4.044959 4.039395 20 H 2.602263 4.561724 3.461949 5.675050 5.659925 21 C 6.925411 6.715766 7.113828 1.490474 2.260472 22 C 7.003844 5.846012 6.759999 2.292279 3.358388 23 O 7.228638 6.420795 6.995875 2.327953 3.350392 24 O 7.326626 7.454151 7.593378 2.437232 2.832359 25 O 7.475366 5.824149 6.925109 3.457523 4.500870 11 12 13 14 15 11 C 0.000000 12 H 1.082199 0.000000 13 H 4.135586 4.434714 0.000000 14 H 3.618344 3.745092 3.231000 0.000000 15 C 5.329222 5.854323 2.134897 3.449122 0.000000 16 H 5.068113 5.761648 2.465225 3.854057 1.086687 17 H 6.366556 6.873658 3.088846 4.111969 1.086769 18 C 5.077178 5.525897 3.467516 2.154310 2.278231 19 H 4.745679 5.358792 3.859507 2.491564 2.700778 20 H 6.160421 6.597860 4.138058 3.105685 2.545551 21 C 2.294451 3.360558 4.580703 4.170578 4.942360 22 C 1.491108 2.261922 3.798753 4.408227 5.093788 23 O 2.329841 3.352554 4.122481 4.675629 4.864192 24 O 3.460151 4.503453 5.297369 4.745899 5.203580 25 O 2.436795 2.833065 3.883663 5.156044 5.487797 16 17 18 19 20 16 H 0.000000 17 H 1.831721 0.000000 18 C 2.717052 2.520044 0.000000 19 H 2.702752 3.073377 1.086604 0.000000 20 H 3.111620 2.297449 1.086815 1.831346 0.000000 21 C 4.298237 5.880462 4.692906 3.944153 5.677877 22 C 4.645681 6.173035 5.446855 5.093196 6.475098 23 O 4.168144 5.882033 5.219095 4.642567 6.187609 24 O 4.442748 6.009257 4.822677 3.890153 5.687870 25 O 5.091317 6.567808 6.200501 5.979173 7.183277 21 22 23 24 25 21 C 0.000000 22 C 2.262715 0.000000 23 O 1.392417 1.392929 0.000000 24 O 1.198219 3.404929 2.274435 0.000000 25 O 3.404228 1.197636 2.274261 4.488469 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.330892 -0.196877 -1.414028 2 6 0 -2.238747 -0.958960 -1.036596 3 6 0 -2.219023 1.113314 0.947097 4 6 0 -3.332439 1.468429 0.196691 5 1 0 -3.298955 0.394272 -2.325253 6 1 0 -4.326017 -0.480241 -1.083650 7 1 0 -3.314952 2.347121 -0.440603 8 1 0 -4.319655 1.148678 0.517964 9 6 0 2.124985 -0.823972 -1.185168 10 1 0 1.971175 -1.650374 -1.866890 11 6 0 2.101742 0.497521 -1.419004 12 1 0 1.908120 1.036222 -2.337409 13 1 0 -1.275084 1.600930 0.698213 14 1 0 -1.302243 -0.722731 -1.546608 15 6 0 -2.168774 -0.045298 1.722437 16 1 0 -1.269730 -0.287663 2.282676 17 1 0 -3.090187 -0.436827 2.145249 18 6 0 -2.198429 -1.696655 0.153209 19 1 0 -1.302214 -2.248657 0.423022 20 1 0 -3.122321 -2.099356 0.559930 21 6 0 2.446219 -1.033164 0.255165 22 6 0 2.408361 1.194948 -0.137215 23 8 0 2.607016 0.220904 0.838503 24 8 0 2.556627 -2.052681 0.874943 25 8 0 2.484364 2.367140 0.096283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0342297 0.3799053 0.3459077 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 722.0523268940 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.006088 0.003182 -0.003114 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832240595 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002326574 -0.000254837 0.001864259 2 6 0.000659482 -0.001998247 0.002457945 3 6 -0.003429285 0.000729913 0.001290017 4 6 0.003408217 -0.000679590 -0.000777012 5 1 0.000074145 0.000114346 0.000207775 6 1 -0.000276710 0.000194269 0.000146537 7 1 -0.000079688 0.001047144 0.000047635 8 1 0.000036095 -0.000762720 -0.000245422 9 6 -0.003516757 0.004113760 -0.004527333 10 1 -0.000529235 -0.000049276 0.000631458 11 6 0.005038205 -0.004233977 0.003582168 12 1 0.000127680 0.000031299 0.000003645 13 1 0.000715291 -0.000277710 0.000286535 14 1 0.003824612 0.000554765 0.002040374 15 6 0.000353130 -0.004441812 -0.001302020 16 1 -0.000092924 -0.000394371 -0.000200640 17 1 0.000130775 0.000198508 -0.000077492 18 6 -0.002314050 0.006071206 -0.005460189 19 1 -0.000026558 -0.000476572 -0.000020600 20 1 -0.000416292 0.000629303 -0.000424434 21 6 0.000059852 -0.000463698 0.001037688 22 6 -0.001097682 -0.000040164 0.000267486 23 8 0.000078203 0.000038127 -0.000160277 24 8 -0.000129524 -0.000149947 -0.000345353 25 8 -0.000270409 0.000500281 -0.000322751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006071206 RMS 0.001905849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005759667 RMS 0.000912669 Search for a saddle point. Step number 79 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01963 -0.00383 0.00296 0.00631 0.00823 Eigenvalues --- 0.01158 0.01309 0.01456 0.01785 0.02086 Eigenvalues --- 0.02447 0.02786 0.03059 0.03232 0.03386 Eigenvalues --- 0.03797 0.04107 0.04247 0.04346 0.04663 Eigenvalues --- 0.04772 0.05155 0.05238 0.05375 0.05490 Eigenvalues --- 0.05792 0.05930 0.06198 0.06328 0.06649 Eigenvalues --- 0.06978 0.07223 0.07736 0.09269 0.09910 Eigenvalues --- 0.10118 0.10600 0.10828 0.13502 0.14332 Eigenvalues --- 0.15731 0.16598 0.17799 0.20903 0.21444 Eigenvalues --- 0.23801 0.25464 0.27228 0.28007 0.28046 Eigenvalues --- 0.28213 0.28718 0.28841 0.28946 0.29081 Eigenvalues --- 0.29202 0.29340 0.29367 0.29620 0.30082 Eigenvalues --- 0.31483 0.32234 0.36097 0.39605 0.42582 Eigenvalues --- 0.44026 0.65923 0.80289 4.50424 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R9 R21 1 0.51457 -0.24622 -0.21550 0.20916 -0.20765 D42 D9 D33 D4 D8 1 -0.18808 0.17286 0.16842 -0.16548 0.15170 RFO step: Lambda0=3.167723204D-05 Lambda=-4.32249779D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.04602128 RMS(Int)= 0.00228332 Iteration 2 RMS(Cart)= 0.00387794 RMS(Int)= 0.00034879 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00034878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61576 0.00201 0.00000 0.01296 0.01299 2.62875 R2 4.37816 -0.00089 0.00000 -0.06026 -0.06018 4.31797 R3 2.05347 -0.00022 0.00000 -0.00065 -0.00065 2.05282 R4 2.05252 0.00019 0.00000 0.00075 0.00075 2.05327 R5 8.25498 -0.00025 0.00000 0.10879 0.10925 8.36423 R6 2.06401 -0.00054 0.00000 -0.00176 -0.00176 2.06224 R7 2.64660 -0.00576 0.00000 -0.01892 -0.01890 2.62770 R8 2.62455 -0.00264 0.00000 -0.00362 -0.00362 2.62093 R9 9.38162 -0.00006 0.00000 0.23083 0.23025 9.61187 R10 2.06208 -0.00015 0.00000 -0.00003 -0.00003 2.06206 R11 2.63619 -0.00096 0.00000 -0.00884 -0.00871 2.62748 R12 2.05151 0.00031 0.00000 0.00264 0.00264 2.05415 R13 2.05281 0.00000 0.00000 0.00105 0.00105 2.05386 R14 2.04522 -0.00006 0.00000 -0.00044 -0.00044 2.04479 R15 2.53643 -0.00564 0.00000 -0.00401 -0.00401 2.53243 R16 2.81659 0.00020 0.00000 0.00035 0.00040 2.81699 R17 2.04506 -0.00010 0.00000 0.00068 0.00068 2.04574 R18 2.81779 0.00018 0.00000 -0.00389 -0.00380 2.81399 R19 2.05354 -0.00022 0.00000 -0.00019 -0.00019 2.05335 R20 2.05370 -0.00016 0.00000 0.00018 0.00018 2.05388 R21 4.30523 -0.00411 0.00000 -0.02975 -0.02939 4.27584 R22 2.05338 -0.00002 0.00000 0.00001 0.00001 2.05339 R23 2.05378 -0.00046 0.00000 -0.00037 -0.00037 2.05341 R24 2.63129 -0.00024 0.00000 -0.00104 -0.00125 2.63004 R25 2.26431 -0.00025 0.00000 -0.00123 -0.00123 2.26308 R26 2.63226 -0.00034 0.00000 0.00519 0.00500 2.63726 R27 2.26320 0.00062 0.00000 0.00059 0.00059 2.26379 A1 1.77899 -0.00133 0.00000 -0.00019 -0.00019 1.77880 A2 2.10015 0.00002 0.00000 0.00021 0.00028 2.10043 A3 2.09014 0.00038 0.00000 -0.00836 -0.00867 2.08147 A4 1.76398 0.00049 0.00000 0.00394 0.00394 1.76792 A5 1.54624 0.00043 0.00000 0.02511 0.02518 1.57142 A6 2.00857 -0.00018 0.00000 -0.00418 -0.00440 2.00417 A7 2.43702 0.00077 0.00000 0.05182 0.05164 2.48866 A8 2.01542 0.00260 0.00000 0.04702 0.04771 2.06313 A9 2.14642 0.00046 0.00000 0.00545 0.00513 2.15155 A10 0.49685 -0.00201 0.00000 -0.01641 -0.01548 0.48137 A11 1.58721 -0.00126 0.00000 -0.05169 -0.05125 1.53596 A12 2.07822 -0.00326 0.00000 -0.06144 -0.06200 2.01622 A13 2.06227 0.00084 0.00000 -0.00069 -0.00111 2.06116 A14 2.04429 0.00041 0.00000 -0.00493 -0.00545 2.03884 A15 2.14306 0.00045 0.00000 -0.00288 -0.00315 2.13991 A16 0.63319 0.00036 0.00000 0.04913 0.04937 0.68257 A17 1.70169 -0.00161 0.00000 -0.03078 -0.03096 1.67074 A18 2.05640 -0.00095 0.00000 0.00828 0.00901 2.06540 A19 1.76330 0.00065 0.00000 0.01814 0.01803 1.78133 A20 1.74533 0.00032 0.00000 0.00889 0.00906 1.75440 A21 1.56544 -0.00074 0.00000 0.00949 0.00951 1.57495 A22 2.10740 -0.00037 0.00000 -0.01002 -0.01042 2.09698 A23 2.08690 0.00012 0.00000 0.00062 0.00049 2.08739 A24 2.01142 0.00014 0.00000 -0.00577 -0.00598 2.00543 A25 1.42616 -0.00001 0.00000 0.02134 0.02146 1.44762 A26 1.58985 0.00008 0.00000 -0.02026 -0.01997 1.56988 A27 1.74984 -0.00049 0.00000 -0.00822 -0.00864 1.74121 A28 2.26475 0.00004 0.00000 -0.00178 -0.00163 2.26312 A29 2.13195 -0.00049 0.00000 0.00253 0.00242 2.13436 A30 1.88628 0.00046 0.00000 -0.00067 -0.00072 1.88556 A31 1.62499 0.00023 0.00000 -0.00699 -0.00738 1.61760 A32 1.75891 0.00001 0.00000 0.02350 0.02341 1.78232 A33 1.27788 -0.00034 0.00000 -0.01455 -0.01409 1.26379 A34 2.26665 -0.00021 0.00000 -0.00121 -0.00105 2.26560 A35 1.88302 0.00085 0.00000 0.00400 0.00385 1.88687 A36 2.13351 -0.00065 0.00000 -0.00281 -0.00284 2.13067 A37 2.09622 0.00007 0.00000 0.00018 0.00039 2.09661 A38 2.07706 0.00012 0.00000 0.00156 0.00134 2.07840 A39 1.79129 -0.00053 0.00000 -0.00302 -0.00306 1.78823 A40 2.00481 -0.00007 0.00000 -0.00282 -0.00281 2.00200 A41 1.77645 -0.00002 0.00000 -0.00298 -0.00292 1.77353 A42 1.56660 0.00035 0.00000 0.00871 0.00867 1.57526 A43 1.77597 0.00161 0.00000 0.01208 0.01179 1.78777 A44 2.09702 -0.00016 0.00000 0.00084 0.00056 2.09759 A45 2.08131 -0.00034 0.00000 -0.00238 -0.00213 2.07918 A46 1.75835 -0.00024 0.00000 0.00588 0.00637 1.76472 A47 1.59267 -0.00106 0.00000 -0.00823 -0.00852 1.58415 A48 2.00423 0.00031 0.00000 -0.00363 -0.00363 2.00059 A49 1.87898 -0.00006 0.00000 -0.00052 -0.00039 1.87859 A50 2.26416 -0.00027 0.00000 -0.00173 -0.00180 2.26236 A51 2.14003 0.00033 0.00000 0.00224 0.00217 2.14219 A52 1.88011 -0.00026 0.00000 -0.00312 -0.00293 1.87718 A53 2.26326 -0.00002 0.00000 0.00344 0.00334 2.26660 A54 2.13981 0.00028 0.00000 -0.00030 -0.00040 2.13941 A55 1.89639 -0.00099 0.00000 0.00031 0.00018 1.89657 D1 -1.32309 0.00003 0.00000 -0.00037 -0.00028 -1.32337 D2 -1.66245 0.00075 0.00000 0.03562 0.03564 -1.62681 D3 1.16430 -0.00051 0.00000 -0.00678 -0.00698 1.15732 D4 0.60627 -0.00029 0.00000 0.00447 0.00460 0.61086 D5 0.26691 0.00044 0.00000 0.04046 0.04052 0.30743 D6 3.09366 -0.00083 0.00000 -0.00193 -0.00210 3.09156 D7 -2.98588 0.00021 0.00000 -0.02772 -0.02755 -3.01343 D8 2.95795 0.00093 0.00000 0.00826 0.00837 2.96632 D9 -0.49849 -0.00033 0.00000 -0.03413 -0.03424 -0.53273 D10 0.01817 -0.00032 0.00000 -0.02142 -0.02113 -0.00296 D11 2.18728 -0.00038 0.00000 -0.02276 -0.02259 2.16469 D12 -2.07824 -0.00035 0.00000 -0.02611 -0.02601 -2.10425 D13 -2.15576 -0.00002 0.00000 -0.02312 -0.02291 -2.17867 D14 0.01335 -0.00008 0.00000 -0.02445 -0.02437 -0.01102 D15 2.03101 -0.00005 0.00000 -0.02780 -0.02779 2.00322 D16 2.11514 0.00004 0.00000 -0.02425 -0.02410 2.09105 D17 -1.99894 -0.00001 0.00000 -0.02558 -0.02555 -2.02449 D18 0.01873 0.00001 0.00000 -0.02893 -0.02898 -0.01025 D19 -1.96526 -0.00002 0.00000 -0.04311 -0.04312 -2.00838 D20 0.30482 0.00000 0.00000 -0.04347 -0.04359 0.26123 D21 2.20010 0.00045 0.00000 -0.04881 -0.04869 2.15142 D22 -1.28311 0.00032 0.00000 -0.11953 -0.12032 -1.40343 D23 0.98698 0.00035 0.00000 -0.11989 -0.12079 0.86619 D24 2.88226 0.00080 0.00000 -0.12524 -0.12589 2.75637 D25 1.71214 0.00020 0.00000 -0.04075 -0.03967 1.67247 D26 -2.30096 0.00023 0.00000 -0.04111 -0.04014 -2.34110 D27 -0.40569 0.00068 0.00000 -0.04646 -0.04523 -0.45092 D28 -1.18125 0.00044 0.00000 0.03120 0.03124 -1.15001 D29 -3.10016 -0.00031 0.00000 0.01520 0.01484 -3.08532 D30 0.53219 0.00004 0.00000 0.02797 0.02754 0.55973 D31 1.55515 0.00053 0.00000 0.05412 0.05405 1.60920 D32 -0.36377 -0.00021 0.00000 0.03812 0.03765 -0.32611 D33 -3.01461 0.00014 0.00000 0.05090 0.05035 -2.96425 D34 1.63476 0.00016 0.00000 0.00634 0.00812 1.64289 D35 -0.28415 -0.00059 0.00000 -0.00966 -0.00827 -0.29243 D36 -2.93499 -0.00024 0.00000 0.00312 0.00442 -2.93057 D37 0.93857 -0.00039 0.00000 -0.03250 -0.03264 0.90593 D38 -0.95984 -0.00108 0.00000 -0.05198 -0.05195 -1.01179 D39 2.61388 -0.00085 0.00000 -0.01044 -0.01054 2.60334 D40 1.65655 0.00026 0.00000 0.02259 0.02250 1.67905 D41 -0.24187 -0.00044 0.00000 0.00311 0.00319 -0.23868 D42 -2.95133 -0.00020 0.00000 0.04465 0.04460 -2.90673 D43 -1.18015 0.00076 0.00000 0.01940 0.01943 -1.16072 D44 -3.07857 0.00007 0.00000 -0.00007 0.00012 -3.07844 D45 0.49516 0.00030 0.00000 0.04146 0.04153 0.53669 D46 -1.96018 -0.00002 0.00000 -0.00502 -0.00520 -1.96538 D47 0.33656 -0.00016 0.00000 -0.00272 -0.00283 0.33373 D48 2.44232 -0.00086 0.00000 -0.01187 -0.01218 2.43014 D49 2.60687 0.00025 0.00000 -0.01419 -0.01449 2.59238 D50 -1.37958 0.00011 0.00000 -0.01190 -0.01212 -1.39170 D51 0.72618 -0.00059 0.00000 -0.02104 -0.02147 0.70472 D52 0.37212 -0.00023 0.00000 -0.03594 -0.03590 0.33622 D53 2.66886 -0.00037 0.00000 -0.03365 -0.03353 2.63532 D54 -1.50857 -0.00107 0.00000 -0.04279 -0.04288 -1.55145 D55 3.12756 -0.00034 0.00000 -0.00531 -0.00536 3.12220 D56 -0.51469 -0.00010 0.00000 -0.00849 -0.00854 -0.52323 D57 1.17575 0.00003 0.00000 0.00048 0.00029 1.17604 D58 0.84784 -0.00030 0.00000 0.02732 0.02712 0.87496 D59 -2.79441 -0.00006 0.00000 0.02415 0.02394 -2.77047 D60 -1.10397 0.00008 0.00000 0.03312 0.03277 -1.07120 D61 0.29285 -0.00006 0.00000 -0.00633 -0.00607 0.28679 D62 2.93379 0.00018 0.00000 -0.00951 -0.00925 2.92455 D63 -1.65895 0.00032 0.00000 -0.00054 -0.00042 -1.65937 D64 0.48586 -0.00015 0.00000 0.00449 0.00381 0.48967 D65 -1.37845 -0.00030 0.00000 -0.02039 -0.02065 -1.39910 D66 1.76624 -0.00047 0.00000 -0.01322 -0.01360 1.75264 D67 1.88412 -0.00009 0.00000 0.01556 0.01527 1.89940 D68 0.01981 -0.00024 0.00000 -0.00932 -0.00919 0.01062 D69 -3.11869 -0.00041 0.00000 -0.00215 -0.00213 -3.12082 D70 -1.27976 0.00031 0.00000 0.02003 0.01963 -1.26013 D71 3.13912 0.00016 0.00000 -0.00485 -0.00484 3.13428 D72 0.00062 -0.00001 0.00000 0.00233 0.00222 0.00284 D73 -1.65078 -0.00009 0.00000 0.02074 0.02060 -1.63019 D74 1.48392 -0.00002 0.00000 0.01781 0.01769 1.50161 D75 3.12089 0.00029 0.00000 0.00007 0.00006 3.12095 D76 -0.02759 0.00036 0.00000 -0.00285 -0.00285 -0.03043 D77 -0.00047 -0.00008 0.00000 -0.00393 -0.00385 -0.00431 D78 3.13424 -0.00001 0.00000 -0.00685 -0.00675 3.12749 D79 1.53231 -0.00004 0.00000 -0.01378 -0.01403 1.51827 D80 -1.60507 -0.00013 0.00000 -0.01899 -0.01922 -1.62429 D81 -0.00058 0.00009 0.00000 0.00002 0.00012 -0.00046 D82 -3.13796 0.00000 0.00000 -0.00520 -0.00507 3.14016 D83 -3.13936 -0.00006 0.00000 0.00653 0.00651 -3.13285 D84 0.00645 -0.00015 0.00000 0.00131 0.00132 0.00777 D85 0.01314 -0.00037 0.00000 -0.03322 -0.03285 -0.01971 D86 2.18037 -0.00004 0.00000 -0.02559 -0.02525 2.15511 D87 -2.08560 0.00002 0.00000 -0.03045 -0.03016 -2.11577 D88 -2.16640 -0.00022 0.00000 -0.03093 -0.03082 -2.19722 D89 0.00082 0.00011 0.00000 -0.02330 -0.02322 -0.02241 D90 2.01803 0.00017 0.00000 -0.02815 -0.02813 1.98990 D91 2.10293 -0.00022 0.00000 -0.02975 -0.02964 2.07330 D92 -2.01303 0.00011 0.00000 -0.02212 -0.02204 -2.03507 D93 0.00418 0.00017 0.00000 -0.02698 -0.02695 -0.02276 D94 0.00009 0.00014 0.00000 0.00390 0.00389 0.00398 D95 -3.13521 0.00007 0.00000 0.00659 0.00657 -3.12864 D96 0.00027 -0.00014 0.00000 -0.00253 -0.00258 -0.00230 D97 3.13802 -0.00006 0.00000 0.00225 0.00216 3.14018 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.195238 0.001800 NO RMS Displacement 0.048127 0.001200 NO Predicted change in Energy=-1.246634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.030798 -1.363891 0.483448 2 6 0 -0.654100 -1.419214 0.291798 3 6 0 -1.036630 1.305049 1.081471 4 6 0 -2.332832 0.812499 1.110507 5 1 0 -2.706276 -1.436778 -0.364179 6 1 0 -2.448965 -1.695340 1.429945 7 1 0 -3.056206 1.134979 0.365980 8 1 0 -2.761954 0.485813 2.054110 9 6 0 2.553307 -0.248360 -2.524675 10 1 0 2.668253 -1.319127 -2.629975 11 6 0 1.705197 0.585730 -3.141828 12 1 0 0.938988 0.376042 -3.877278 13 1 0 -0.728017 1.825535 0.173420 14 1 0 -0.265631 -1.243043 -0.712680 15 6 0 -0.051050 0.873105 1.961968 16 1 0 0.956649 1.273430 1.891595 17 1 0 -0.339326 0.540424 2.955698 18 6 0 0.266293 -1.274454 1.324009 19 1 0 1.331614 -1.274077 1.109980 20 1 0 0.004492 -1.624002 2.319003 21 6 0 3.410614 0.558475 -1.610241 22 6 0 1.979320 1.966786 -2.657107 23 8 0 3.022483 1.889341 -1.733283 24 8 0 4.282387 0.203898 -0.869658 25 8 0 1.453963 3.002353 -2.951517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391074 0.000000 3 C 2.910197 2.862084 0.000000 4 C 2.284973 2.910149 1.386935 0.000000 5 H 1.086303 2.154540 3.520687 2.715402 0.000000 6 H 1.086545 2.143167 3.334436 2.530768 1.830832 7 H 2.703630 3.507067 2.149312 1.087007 2.696204 8 H 2.534359 3.343340 2.143343 1.086856 3.089916 9 C 5.595286 4.426158 5.320245 6.181774 5.808898 10 H 5.637064 4.425473 5.864067 6.598931 5.833802 11 C 5.558895 4.623405 5.086383 5.868515 5.591688 12 H 5.555441 4.810621 5.418054 5.981079 5.377372 13 H 3.459162 3.247749 1.091194 2.116556 3.852948 14 H 2.135683 1.091293 3.210325 3.438399 2.473002 15 C 3.333103 2.899632 1.390402 2.436224 4.218619 16 H 4.226486 3.521959 2.151851 3.412220 5.084365 17 H 3.549579 3.321991 2.140937 2.729985 4.531375 18 C 2.447686 1.390517 2.900046 3.340121 3.422352 19 H 3.421465 2.152567 3.501611 4.216866 4.301648 20 H 2.753057 2.141317 3.345857 3.586096 3.818741 21 C 6.139055 4.904173 5.251730 6.360360 6.553629 22 C 6.085848 5.205376 4.848795 5.841400 6.228690 23 O 6.405706 5.344600 4.973996 6.158420 6.764333 24 O 6.644183 5.324696 5.771601 6.931997 7.196440 25 O 6.557944 5.874800 5.034767 5.969533 6.611187 6 7 8 9 10 6 H 0.000000 7 H 3.084067 0.000000 8 H 2.290191 1.832426 0.000000 9 C 6.538769 6.460352 7.053813 0.000000 10 H 6.542967 6.911426 7.394972 1.082055 0.000000 11 C 6.584942 5.939474 6.852970 1.340102 2.194983 12 H 6.628384 5.877312 6.992166 2.196688 2.723917 13 H 4.115469 2.436065 3.077134 4.727350 5.411337 14 H 3.092307 3.821754 4.108005 3.495587 3.505636 15 C 3.553865 3.412729 2.739979 5.307573 5.769440 16 H 4.541468 4.295309 3.804572 4.936456 5.485939 17 H 3.431783 3.800207 2.585530 6.246918 6.610840 18 C 2.749726 4.214521 3.577970 4.593003 4.626597 19 H 3.817410 5.060637 4.554766 3.969301 3.971889 20 H 2.610549 4.560060 3.489228 5.643586 5.628584 21 C 6.975464 6.786573 7.178674 1.490687 2.261934 22 C 7.051587 5.931904 6.846060 2.292132 3.357468 23 O 7.265858 6.475062 7.055066 2.327271 3.350194 24 O 7.362499 7.499911 7.632211 2.435844 2.832622 25 O 7.516541 5.902075 7.011650 3.458018 4.500342 11 12 13 14 15 11 C 0.000000 12 H 1.082558 0.000000 13 H 4.295174 4.613901 0.000000 14 H 3.623443 3.753295 3.227250 0.000000 15 C 5.405158 5.943403 2.136425 3.417290 0.000000 16 H 5.135037 5.838279 2.468814 3.822152 1.086587 17 H 6.431326 6.953464 3.089282 4.079605 1.086866 18 C 5.047221 5.498186 3.452889 2.105239 2.262677 19 H 4.655784 5.267807 3.837554 2.423684 2.692217 20 H 6.131557 6.577793 4.127881 3.067441 2.523114 21 C 2.292368 3.358820 4.681362 4.191165 4.984255 22 C 1.489099 2.258667 3.919376 4.373054 5.162790 23 O 2.327798 3.350782 4.207830 4.654584 4.912660 24 O 3.456944 4.500414 5.368600 4.775222 5.219639 25 O 2.437090 2.831915 3.988880 5.098312 5.562473 16 17 18 19 20 16 H 0.000000 17 H 1.830073 0.000000 18 C 2.700085 2.514550 0.000000 19 H 2.690968 3.080767 1.086608 0.000000 20 H 3.079674 2.282177 1.086617 1.829053 0.000000 21 C 4.335431 5.908484 4.675063 3.883310 5.639489 22 C 4.713521 6.238125 5.411967 5.011354 6.446346 23 O 4.217434 5.925190 5.191649 4.577160 6.154094 24 O 4.452971 6.008897 4.809025 3.848434 5.639962 25 O 5.166452 6.646215 6.162935 5.899033 7.161181 21 22 23 24 25 21 C 0.000000 22 C 2.264480 0.000000 23 O 1.391757 1.395578 0.000000 24 O 1.197571 3.406885 2.274626 0.000000 25 O 3.405884 1.197947 2.276653 4.490598 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.366047 -0.156426 -1.417605 2 6 0 -2.239673 -0.901062 -1.083110 3 6 0 -2.289691 1.068648 0.992767 4 6 0 -3.401018 1.416514 0.239421 5 1 0 -3.366304 0.469684 -2.305321 6 1 0 -4.346197 -0.507126 -1.106323 7 1 0 -3.395799 2.328314 -0.352338 8 1 0 -4.386272 1.076547 0.547565 9 6 0 2.184686 -0.819702 -1.179581 10 1 0 2.051971 -1.647126 -1.864125 11 6 0 2.154060 0.499105 -1.415551 12 1 0 1.981277 1.033820 -2.340839 13 1 0 -1.364657 1.608375 0.783692 14 1 0 -1.286977 -0.629146 -1.540659 15 6 0 -2.212532 -0.120390 1.709323 16 1 0 -1.314578 -0.360786 2.271960 17 1 0 -3.125502 -0.561639 2.100555 18 6 0 -2.151867 -1.676473 0.067788 19 1 0 -1.228442 -2.196981 0.306692 20 1 0 -3.050393 -2.145619 0.459307 21 6 0 2.472907 -1.022812 0.268805 22 6 0 2.424683 1.205255 -0.132768 23 8 0 2.611657 0.233535 0.851324 24 8 0 2.571926 -2.040372 0.892458 25 8 0 2.488771 2.378804 0.099081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0406621 0.3724270 0.3413409 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 720.9273693272 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008919 0.002266 -0.003251 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832536215 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002247641 0.001071608 -0.000239094 2 6 0.000145363 -0.000296598 -0.001171435 3 6 -0.001792942 0.003249465 0.000337378 4 6 -0.002468652 -0.002353881 -0.001228329 5 1 0.000121313 0.000183520 -0.000223112 6 1 0.000080391 0.000320987 0.000109948 7 1 0.000078482 0.000570851 0.000696541 8 1 0.000377295 -0.001144866 -0.000470424 9 6 -0.002486127 0.003049008 -0.003478259 10 1 -0.000305667 -0.000181137 0.000617664 11 6 0.002658988 -0.003437615 0.001310746 12 1 0.000091320 -0.000063668 0.000310336 13 1 0.001803272 -0.000999709 0.000201012 14 1 -0.002794234 -0.000265740 -0.001628206 15 6 0.002318096 -0.002427777 -0.000296902 16 1 0.000102444 -0.000247250 -0.000177695 17 1 -0.000025628 -0.000345446 -0.000331306 18 6 -0.000067398 0.002363936 0.003857409 19 1 0.000008146 -0.000236911 -0.000173991 20 1 0.000146524 0.000803190 0.000563544 21 6 -0.001119456 -0.000468142 0.000394048 22 6 0.000480682 0.001014855 0.000931734 23 8 -0.000609653 0.000580752 -0.000376277 24 8 0.000989390 -0.000222784 0.000435064 25 8 0.000020408 -0.000516649 0.000029605 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857409 RMS 0.001368332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004033326 RMS 0.000656252 Search for a saddle point. Step number 80 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01969 -0.00227 0.00300 0.00632 0.00849 Eigenvalues --- 0.01174 0.01344 0.01461 0.01783 0.02101 Eigenvalues --- 0.02453 0.02787 0.03098 0.03227 0.03395 Eigenvalues --- 0.03805 0.04149 0.04264 0.04351 0.04661 Eigenvalues --- 0.04882 0.05173 0.05268 0.05391 0.05597 Eigenvalues --- 0.05846 0.06059 0.06244 0.06338 0.06655 Eigenvalues --- 0.06987 0.07240 0.07723 0.09283 0.09908 Eigenvalues --- 0.10136 0.10624 0.10841 0.13493 0.14348 Eigenvalues --- 0.15693 0.16599 0.17796 0.20949 0.21447 Eigenvalues --- 0.23796 0.25463 0.27296 0.28019 0.28047 Eigenvalues --- 0.28214 0.28707 0.28831 0.28945 0.29100 Eigenvalues --- 0.29212 0.29341 0.29367 0.29675 0.30127 Eigenvalues --- 0.31516 0.32228 0.36463 0.39607 0.42576 Eigenvalues --- 0.44007 0.65929 0.80295 4.49939 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 -0.52027 0.24684 0.21238 0.20318 0.18793 R9 D9 D4 D33 D21 1 -0.17845 -0.17419 0.16776 -0.16246 -0.15690 RFO step: Lambda0=3.890230731D-08 Lambda=-2.64028622D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04154479 RMS(Int)= 0.00327900 Iteration 2 RMS(Cart)= 0.00497425 RMS(Int)= 0.00075815 Iteration 3 RMS(Cart)= 0.00001437 RMS(Int)= 0.00075810 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00075810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 -0.00219 0.00000 -0.00407 -0.00420 2.62455 R2 4.31797 -0.00151 0.00000 -0.04714 -0.04769 4.27029 R3 2.05282 0.00009 0.00000 0.00097 0.00097 2.05379 R4 2.05327 -0.00003 0.00000 0.00046 0.00046 2.05373 R5 8.36423 -0.00023 0.00000 0.11344 0.11287 8.47709 R6 2.06224 0.00046 0.00000 0.00139 0.00139 2.06364 R7 2.62770 0.00289 0.00000 0.00472 0.00472 2.63241 R8 2.62093 0.00206 0.00000 0.00884 0.00873 2.62966 R9 9.61187 -0.00001 0.00000 0.24026 0.24102 9.85289 R10 2.06206 -0.00013 0.00000 -0.00069 -0.00069 2.06137 R11 2.62748 0.00160 0.00000 0.00752 0.00754 2.63502 R12 2.05415 -0.00036 0.00000 -0.00136 -0.00136 2.05278 R13 2.05386 -0.00021 0.00000 -0.00074 -0.00074 2.05312 R14 2.04479 0.00009 0.00000 0.00054 0.00054 2.04533 R15 2.53243 -0.00403 0.00000 0.00249 0.00305 2.53547 R16 2.81699 0.00043 0.00000 0.00029 0.00044 2.81743 R17 2.04574 -0.00026 0.00000 -0.00145 -0.00145 2.04429 R18 2.81399 0.00085 0.00000 0.00135 0.00146 2.81545 R19 2.05335 0.00002 0.00000 -0.00006 -0.00006 2.05329 R20 2.05388 -0.00019 0.00000 -0.00029 -0.00029 2.05359 R21 4.27584 -0.00267 0.00000 -0.02744 -0.02745 4.24839 R22 2.05339 0.00004 0.00000 0.00024 0.00024 2.05363 R23 2.05341 0.00022 0.00000 0.00037 0.00037 2.05378 R24 2.63004 0.00014 0.00000 0.00486 0.00453 2.63457 R25 2.26308 0.00106 0.00000 0.00293 0.00293 2.26601 R26 2.63726 -0.00102 0.00000 -0.00482 -0.00517 2.63209 R27 2.26379 -0.00046 0.00000 0.00068 0.00068 2.26447 A1 1.77880 0.00092 0.00000 0.01291 0.01257 1.79137 A2 2.10043 -0.00041 0.00000 -0.00307 -0.00295 2.09748 A3 2.08147 0.00017 0.00000 -0.00228 -0.00242 2.07905 A4 1.76792 -0.00019 0.00000 -0.00577 -0.00622 1.76169 A5 1.57142 -0.00071 0.00000 0.00765 0.00842 1.57984 A6 2.00417 0.00022 0.00000 -0.00160 -0.00166 2.00250 A7 2.48866 -0.00016 0.00000 0.05061 0.05193 2.54059 A8 2.06313 -0.00199 0.00000 -0.03169 -0.03244 2.03069 A9 2.15155 -0.00016 0.00000 -0.00831 -0.00798 2.14357 A10 0.48137 0.00195 0.00000 0.07142 0.07357 0.55493 A11 1.53596 0.00021 0.00000 -0.03425 -0.03528 1.50068 A12 2.01622 0.00217 0.00000 0.03966 0.03937 2.05559 A13 2.06116 -0.00023 0.00000 0.00306 0.00281 2.06397 A14 2.03884 0.00025 0.00000 0.01287 0.01245 2.05129 A15 2.13991 0.00033 0.00000 -0.00147 -0.00142 2.13849 A16 0.68257 -0.00022 0.00000 0.01162 0.01216 0.69473 A17 1.67074 -0.00043 0.00000 -0.03282 -0.03344 1.63730 A18 2.06540 -0.00076 0.00000 -0.01886 -0.01883 2.04657 A19 1.78133 -0.00068 0.00000 0.00210 0.00184 1.78316 A20 1.75440 0.00061 0.00000 0.01534 0.01496 1.76936 A21 1.57495 -0.00025 0.00000 -0.00184 -0.00123 1.57372 A22 2.09698 0.00013 0.00000 -0.00265 -0.00273 2.09425 A23 2.08739 0.00005 0.00000 -0.00379 -0.00374 2.08365 A24 2.00543 -0.00003 0.00000 -0.00072 -0.00080 2.00463 A25 1.44762 -0.00005 0.00000 0.02298 0.02331 1.47092 A26 1.56988 0.00020 0.00000 -0.01559 -0.01619 1.55369 A27 1.74121 -0.00051 0.00000 -0.01503 -0.01490 1.72630 A28 2.26312 0.00008 0.00000 0.00440 0.00494 2.26806 A29 2.13436 -0.00039 0.00000 -0.00186 -0.00207 2.13229 A30 1.88556 0.00032 0.00000 -0.00246 -0.00280 1.88276 A31 1.61760 0.00019 0.00000 -0.00321 -0.00354 1.61406 A32 1.78232 -0.00001 0.00000 0.01448 0.01455 1.79687 A33 1.26379 -0.00034 0.00000 -0.01442 -0.01420 1.24959 A34 2.26560 -0.00013 0.00000 -0.00183 -0.00150 2.26410 A35 1.88687 0.00031 0.00000 0.00129 0.00111 1.88798 A36 2.13067 -0.00017 0.00000 0.00055 0.00040 2.13107 A37 2.09661 0.00006 0.00000 0.00271 0.00271 2.09932 A38 2.07840 -0.00004 0.00000 -0.00675 -0.00667 2.07173 A39 1.78823 0.00022 0.00000 0.00459 0.00418 1.79241 A40 2.00200 0.00010 0.00000 0.00082 0.00077 2.00277 A41 1.77353 -0.00007 0.00000 -0.00178 -0.00184 1.77170 A42 1.57526 -0.00042 0.00000 0.00329 0.00370 1.57897 A43 1.78777 0.00010 0.00000 0.00201 0.00164 1.78940 A44 2.09759 -0.00033 0.00000 -0.00480 -0.00468 2.09291 A45 2.07918 0.00051 0.00000 0.00436 0.00431 2.08349 A46 1.76472 0.00003 0.00000 0.00780 0.00742 1.77214 A47 1.58415 -0.00038 0.00000 -0.00256 -0.00186 1.58229 A48 2.00059 -0.00005 0.00000 -0.00298 -0.00304 1.99755 A49 1.87859 0.00003 0.00000 0.00066 0.00102 1.87961 A50 2.26236 0.00005 0.00000 -0.00064 -0.00083 2.26154 A51 2.14219 -0.00007 0.00000 0.00002 -0.00017 2.14202 A52 1.87718 0.00016 0.00000 0.00061 0.00090 1.87808 A53 2.26660 -0.00033 0.00000 -0.00445 -0.00460 2.26200 A54 2.13941 0.00017 0.00000 0.00384 0.00369 2.14310 A55 1.89657 -0.00081 0.00000 -0.00010 -0.00025 1.89633 D1 -1.32337 0.00004 0.00000 0.00115 0.00037 -1.32300 D2 -1.62681 -0.00068 0.00000 -0.00068 0.00229 -1.62452 D3 1.15732 -0.00022 0.00000 0.00587 0.00646 1.16378 D4 0.61086 0.00027 0.00000 0.00173 0.00018 0.61104 D5 0.30743 -0.00045 0.00000 -0.00010 0.00210 0.30953 D6 3.09156 0.00001 0.00000 0.00646 0.00627 3.09783 D7 -3.01343 0.00029 0.00000 -0.01485 -0.01631 -3.02974 D8 2.96632 -0.00043 0.00000 -0.01668 -0.01439 2.95193 D9 -0.53273 0.00003 0.00000 -0.01013 -0.01022 -0.54295 D10 -0.00296 -0.00027 0.00000 -0.02424 -0.02421 -0.02717 D11 2.16469 -0.00014 0.00000 -0.02045 -0.02063 2.14406 D12 -2.10425 -0.00017 0.00000 -0.02014 -0.02028 -2.12454 D13 -2.17867 -0.00011 0.00000 -0.02363 -0.02338 -2.20205 D14 -0.01102 0.00002 0.00000 -0.01984 -0.01980 -0.03082 D15 2.00322 0.00000 0.00000 -0.01953 -0.01945 1.98376 D16 2.09105 -0.00015 0.00000 -0.02314 -0.02291 2.06814 D17 -2.02449 -0.00003 0.00000 -0.01934 -0.01933 -2.04382 D18 -0.01025 -0.00005 0.00000 -0.01904 -0.01899 -0.02923 D19 -2.00838 0.00002 0.00000 -0.03259 -0.03312 -2.04151 D20 0.26123 0.00007 0.00000 -0.02802 -0.02810 0.23313 D21 2.15142 0.00040 0.00000 -0.03419 -0.03436 2.11706 D22 -1.40343 -0.00022 0.00000 -0.11132 -0.10862 -1.51205 D23 0.86619 -0.00017 0.00000 -0.10676 -0.10360 0.76259 D24 2.75637 0.00016 0.00000 -0.11292 -0.10985 2.64652 D25 1.67247 0.00028 0.00000 -0.03225 -0.03362 1.63884 D26 -2.34110 0.00034 0.00000 -0.02768 -0.02860 -2.36970 D27 -0.45092 0.00067 0.00000 -0.03384 -0.03486 -0.48578 D28 -1.15001 0.00001 0.00000 0.01721 0.01681 -1.13320 D29 -3.08532 0.00006 0.00000 0.00828 0.00858 -3.07674 D30 0.55973 -0.00023 0.00000 0.01667 0.01689 0.57661 D31 1.60920 -0.00020 0.00000 0.04578 0.04672 1.65592 D32 -0.32611 -0.00016 0.00000 0.03685 0.03849 -0.28763 D33 -2.96425 -0.00045 0.00000 0.04525 0.04680 -2.91746 D34 1.64289 -0.00030 0.00000 0.01052 0.00749 1.65038 D35 -0.29243 -0.00026 0.00000 0.00159 -0.00074 -0.29316 D36 -2.93057 -0.00055 0.00000 0.00999 0.00757 -2.92299 D37 0.90593 -0.00011 0.00000 -0.02647 -0.02761 0.87832 D38 -1.01179 -0.00045 0.00000 -0.04573 -0.04620 -1.05800 D39 2.60334 -0.00081 0.00000 -0.02849 -0.02905 2.57429 D40 1.67905 -0.00035 0.00000 -0.00942 -0.01006 1.66898 D41 -0.23868 -0.00068 0.00000 -0.02868 -0.02866 -0.26734 D42 -2.90673 -0.00105 0.00000 -0.01144 -0.01150 -2.91823 D43 -1.16072 0.00045 0.00000 0.02180 0.02128 -1.13944 D44 -3.07844 0.00012 0.00000 0.00254 0.00269 -3.07576 D45 0.53669 -0.00024 0.00000 0.01978 0.01984 0.55653 D46 -1.96538 0.00022 0.00000 0.00480 0.00419 -1.96119 D47 0.33373 0.00014 0.00000 0.00549 0.00517 0.33889 D48 2.43014 -0.00006 0.00000 0.00164 0.00101 2.43115 D49 2.59238 -0.00038 0.00000 -0.01659 -0.01680 2.57558 D50 -1.39170 -0.00046 0.00000 -0.01590 -0.01582 -1.40752 D51 0.70472 -0.00066 0.00000 -0.01975 -0.01997 0.68474 D52 0.33622 0.00016 0.00000 -0.02171 -0.02221 0.31400 D53 2.63532 0.00008 0.00000 -0.02102 -0.02123 2.61409 D54 -1.55145 -0.00012 0.00000 -0.02487 -0.02539 -1.57683 D55 3.12220 -0.00054 0.00000 -0.00044 -0.00034 3.12186 D56 -0.52323 -0.00025 0.00000 -0.00735 -0.00714 -0.53037 D57 1.17604 -0.00063 0.00000 -0.00275 -0.00230 1.17373 D58 0.87496 -0.00006 0.00000 0.02595 0.02607 0.90103 D59 -2.77047 0.00023 0.00000 0.01904 0.01927 -2.75120 D60 -1.07120 -0.00015 0.00000 0.02365 0.02410 -1.04710 D61 0.28679 0.00010 0.00000 0.02599 0.02581 0.31260 D62 2.92455 0.00040 0.00000 0.01908 0.01900 2.94355 D63 -1.65937 0.00002 0.00000 0.02369 0.02384 -1.63553 D64 0.48967 -0.00008 0.00000 -0.00331 -0.00334 0.48633 D65 -1.39910 -0.00020 0.00000 -0.01928 -0.01921 -1.41831 D66 1.75264 -0.00040 0.00000 -0.01963 -0.01955 1.73310 D67 1.89940 0.00000 0.00000 0.01301 0.01281 1.91221 D68 0.01062 -0.00011 0.00000 -0.00296 -0.00305 0.00757 D69 -3.12082 -0.00031 0.00000 -0.00331 -0.00339 -3.12421 D70 -1.26013 0.00037 0.00000 0.01782 0.01776 -1.24237 D71 3.13428 0.00025 0.00000 0.00185 0.00190 3.13618 D72 0.00284 0.00006 0.00000 0.00150 0.00156 0.00440 D73 -1.63019 -0.00017 0.00000 0.02010 0.02052 -1.60966 D74 1.50161 -0.00002 0.00000 0.02408 0.02445 1.52607 D75 3.12095 0.00027 0.00000 0.00239 0.00239 3.12334 D76 -0.03043 0.00042 0.00000 0.00637 0.00632 -0.02411 D77 -0.00431 -0.00007 0.00000 -0.00207 -0.00218 -0.00649 D78 3.12749 0.00008 0.00000 0.00191 0.00175 3.12924 D79 1.51827 -0.00003 0.00000 -0.00939 -0.00967 1.50861 D80 -1.62429 0.00006 0.00000 -0.00470 -0.00494 -1.62924 D81 -0.00046 -0.00002 0.00000 -0.00045 -0.00044 -0.00090 D82 3.14016 0.00007 0.00000 0.00424 0.00429 -3.13874 D83 -3.13285 -0.00020 0.00000 -0.00075 -0.00073 -3.13358 D84 0.00777 -0.00011 0.00000 0.00394 0.00399 0.01176 D85 -0.01971 0.00035 0.00000 -0.01554 -0.01561 -0.03532 D86 2.15511 0.00004 0.00000 -0.01686 -0.01709 2.13803 D87 -2.11577 -0.00009 0.00000 -0.01965 -0.01982 -2.13559 D88 -2.19722 0.00023 0.00000 -0.01964 -0.01953 -2.21676 D89 -0.02241 -0.00008 0.00000 -0.02097 -0.02101 -0.04341 D90 1.98990 -0.00021 0.00000 -0.02375 -0.02374 1.96616 D91 2.07330 0.00023 0.00000 -0.02105 -0.02098 2.05232 D92 -2.03507 -0.00008 0.00000 -0.02238 -0.02245 -2.05752 D93 -0.02276 -0.00021 0.00000 -0.02517 -0.02519 -0.04795 D94 0.00398 0.00005 0.00000 0.00177 0.00189 0.00587 D95 -3.12864 -0.00009 0.00000 -0.00187 -0.00170 -3.13034 D96 -0.00230 -0.00002 0.00000 -0.00088 -0.00096 -0.00327 D97 3.14018 -0.00011 0.00000 -0.00514 -0.00529 3.13489 Item Value Threshold Converged? Maximum Force 0.004033 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.187980 0.001800 NO RMS Displacement 0.044987 0.001200 NO Predicted change in Energy=-7.258528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052400 -1.342487 0.510285 2 6 0 -0.684920 -1.388191 0.271922 3 6 0 -1.076013 1.309867 1.126812 4 6 0 -2.369881 0.798702 1.159080 5 1 0 -2.753798 -1.413486 -0.316863 6 1 0 -2.435370 -1.698350 1.463074 7 1 0 -3.105069 1.135599 0.433812 8 1 0 -2.783784 0.454707 2.102882 9 6 0 2.619700 -0.258706 -2.543555 10 1 0 2.757447 -1.328002 -2.638904 11 6 0 1.767534 0.560211 -3.178683 12 1 0 1.019639 0.334330 -3.926948 13 1 0 -0.765344 1.839163 0.225012 14 1 0 -0.365106 -1.195833 -0.754356 15 6 0 -0.070475 0.859645 1.981516 16 1 0 0.932526 1.271732 1.912445 17 1 0 -0.347232 0.499095 2.968609 18 6 0 0.262770 -1.251315 1.283670 19 1 0 1.320865 -1.234005 1.036426 20 1 0 0.039274 -1.628636 2.278074 21 6 0 3.442146 0.567928 -1.614519 22 6 0 2.007137 1.947973 -2.692453 23 8 0 3.031642 1.893327 -1.750429 24 8 0 4.308199 0.231965 -0.856254 25 8 0 1.462288 2.969934 -3.000147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388851 0.000000 3 C 2.892823 2.857150 0.000000 4 C 2.259739 2.899766 1.391556 0.000000 5 H 1.086818 2.151178 3.509389 2.686927 0.000000 6 H 1.086789 2.139887 3.318176 2.516341 1.830497 7 H 2.693487 3.500407 2.151207 1.086285 2.680436 8 H 2.510218 3.339747 2.144876 1.086467 3.057157 9 C 5.685863 4.485884 5.439697 6.302661 5.930106 10 H 5.749107 4.508483 5.986183 6.725849 5.981054 11 C 5.640979 4.660201 5.213926 5.999272 5.703327 12 H 5.651387 4.848000 5.557330 6.129613 5.506941 13 H 3.443950 3.228697 1.090831 2.128282 3.850624 14 H 2.113714 1.092030 3.212898 3.414459 2.438160 15 C 3.307859 2.890159 1.394390 2.442823 4.201177 16 H 4.208322 3.518897 2.157058 3.420118 5.076337 17 H 3.513172 3.308776 2.140255 2.730434 4.499317 18 C 2.442631 1.393013 2.894235 3.339003 3.418726 19 H 3.415773 2.152072 3.496352 4.215275 4.297265 20 H 2.753553 2.146372 3.347247 3.598353 3.818538 21 C 6.193102 4.941430 5.336584 6.444049 6.633222 22 C 6.128988 5.211974 4.949725 5.942509 6.293595 23 O 6.436521 5.354540 5.048937 6.232166 6.816263 24 O 6.693545 5.369257 5.838163 6.998536 7.271193 25 O 6.578232 5.857490 5.121580 6.057965 6.647538 6 7 8 9 10 6 H 0.000000 7 H 3.088550 0.000000 8 H 2.272971 1.831020 0.000000 9 C 6.609038 6.601650 7.162120 0.000000 10 H 6.627875 7.062578 7.507850 1.082340 0.000000 11 C 6.656681 6.092902 6.972844 1.341714 2.199235 12 H 6.717232 6.055697 7.130172 2.196739 2.728073 13 H 4.103143 2.452125 3.084998 4.850210 5.535612 14 H 3.074982 3.788762 4.091221 3.603957 3.649565 15 C 3.522051 3.417645 2.746042 5.381823 5.842193 16 H 4.512875 4.301984 3.809823 5.004471 5.550111 17 H 3.384630 3.799474 2.586163 6.305625 6.664947 18 C 2.740800 4.214494 3.586517 4.603047 4.649289 19 H 3.808799 5.056388 4.564780 3.931214 3.947234 20 H 2.606328 4.574843 3.512928 5.637678 5.626324 21 C 7.010905 6.883599 7.252178 1.490922 2.261134 22 C 7.092245 6.047159 6.941037 2.294958 3.361226 23 O 7.288001 6.557765 7.122977 2.330234 3.352839 24 O 7.387903 7.578744 7.687803 2.436960 2.831284 25 O 7.543537 6.001467 7.099042 3.460085 4.503352 11 12 13 14 15 11 C 0.000000 12 H 1.081790 0.000000 13 H 4.431289 4.763344 0.000000 14 H 3.675487 3.784740 3.214118 0.000000 15 C 5.485945 6.031106 2.127817 3.434645 0.000000 16 H 5.207983 5.914797 2.460117 3.858050 1.086553 17 H 6.501167 7.031656 3.081871 4.090668 1.086713 18 C 5.045645 5.498878 3.424738 2.133273 2.248153 19 H 4.602811 5.213971 3.801976 2.459848 2.685589 20 H 6.128142 6.581538 4.109514 3.089736 2.508292 21 C 2.291504 3.357147 4.764754 4.283211 5.035382 22 C 1.489870 2.258976 4.026175 4.389450 5.229428 23 O 2.327031 3.349009 4.280467 4.698187 4.961758 24 O 3.457802 4.500474 5.430751 4.887613 5.255445 25 O 2.435532 2.828657 4.079538 5.073121 5.623135 16 17 18 19 20 16 H 0.000000 17 H 1.830364 0.000000 18 C 2.685088 2.505006 0.000000 19 H 2.682709 3.085371 1.086736 0.000000 20 H 3.056749 2.270124 1.086812 1.827539 0.000000 21 C 4.385545 5.947200 4.670929 3.843736 5.617536 22 C 4.776733 6.299994 5.393312 4.949797 6.432009 23 O 4.267237 5.969087 5.173121 4.524768 6.130850 24 O 4.487981 6.031084 4.810913 3.828246 5.613338 25 O 5.224759 6.708611 6.132607 5.829839 7.143628 21 22 23 24 25 21 C 0.000000 22 C 2.264004 0.000000 23 O 1.394155 1.392840 0.000000 24 O 1.199119 3.407520 2.277998 0.000000 25 O 3.407262 1.198308 2.276785 4.493547 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.390334 -0.139323 -1.414667 2 6 0 -2.234701 -0.850519 -1.118658 3 6 0 -2.367813 1.036335 1.022689 4 6 0 -3.483034 1.373240 0.261633 5 1 0 -3.422866 0.513169 -2.283211 6 1 0 -4.352726 -0.545439 -1.114695 7 1 0 -3.499945 2.307073 -0.293060 8 1 0 -4.459969 0.996610 0.551733 9 6 0 2.250625 -0.812127 -1.178112 10 1 0 2.140702 -1.641881 -1.864321 11 6 0 2.213288 0.508788 -1.410465 12 1 0 2.058207 1.043487 -2.337997 13 1 0 -1.446736 1.591692 0.840729 14 1 0 -1.315724 -0.501858 -1.594520 15 6 0 -2.257543 -0.181444 1.692895 16 1 0 -1.361901 -0.414355 2.262261 17 1 0 -3.162964 -0.663518 2.051730 18 6 0 -2.115224 -1.662102 0.007194 19 1 0 -1.169031 -2.149919 0.225707 20 1 0 -2.989650 -2.189173 0.379665 21 6 0 2.502589 -1.013773 0.277464 22 6 0 2.445149 1.214509 -0.118989 23 8 0 2.616246 0.244870 0.866166 24 8 0 2.597100 -2.032758 0.902461 25 8 0 2.487228 2.389465 0.112633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0455449 0.3645761 0.3358088 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 719.0588746541 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.18D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.007548 0.002641 -0.003544 Ang= -1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832769803 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588608 0.000001798 0.000742844 2 6 -0.000533929 -0.000969561 -0.000969046 3 6 0.000336055 0.000608279 0.002376907 4 6 0.001796271 -0.000930060 -0.000949720 5 1 0.000190412 0.000021478 0.000067799 6 1 -0.000277736 0.000483202 0.000121440 7 1 -0.000225556 0.000384400 0.000106185 8 1 0.000214406 -0.000646761 -0.000163513 9 6 -0.003400990 0.004898710 -0.003401236 10 1 -0.000509609 0.000094392 0.000360291 11 6 0.004195549 -0.004657649 0.002255630 12 1 -0.000300423 -0.000070039 -0.000098854 13 1 -0.000159638 -0.000177809 -0.000284180 14 1 0.001496148 0.000118068 0.000680527 15 6 -0.001294667 -0.001452531 -0.001326939 16 1 -0.000052958 -0.000107679 -0.000416574 17 1 0.000340484 -0.000163434 0.000132373 18 6 0.000319259 0.002631477 -0.000198254 19 1 0.000229975 -0.000166642 0.000032924 20 1 -0.000468599 0.000599257 -0.000141276 21 6 0.001079078 -0.000953064 0.001487578 22 6 -0.001069089 0.000275521 0.000120262 23 8 0.000405614 -0.000370221 0.000447865 24 8 -0.001339251 0.000932824 -0.001227770 25 8 0.000617800 -0.000383956 0.000244739 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898710 RMS 0.001350207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005514588 RMS 0.000591307 Search for a saddle point. Step number 81 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01963 -0.00100 0.00300 0.00634 0.00861 Eigenvalues --- 0.01191 0.01344 0.01447 0.01788 0.02092 Eigenvalues --- 0.02459 0.02773 0.03122 0.03217 0.03394 Eigenvalues --- 0.03808 0.04168 0.04281 0.04355 0.04657 Eigenvalues --- 0.04912 0.05180 0.05274 0.05401 0.05634 Eigenvalues --- 0.05831 0.06078 0.06252 0.06371 0.06662 Eigenvalues --- 0.06985 0.07255 0.07711 0.09288 0.09899 Eigenvalues --- 0.10144 0.10631 0.10840 0.13478 0.14329 Eigenvalues --- 0.15683 0.16611 0.17793 0.20944 0.21454 Eigenvalues --- 0.23822 0.25465 0.27329 0.28018 0.28048 Eigenvalues --- 0.28215 0.28698 0.28822 0.28942 0.29102 Eigenvalues --- 0.29212 0.29341 0.29367 0.29690 0.30110 Eigenvalues --- 0.31498 0.32223 0.36633 0.39597 0.42571 Eigenvalues --- 0.43995 0.65967 0.80294 4.49926 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52056 -0.24661 -0.21297 -0.20150 -0.18675 R9 D9 D4 D33 D21 1 0.17567 0.17292 -0.17032 0.16162 0.15696 RFO step: Lambda0=2.269439161D-09 Lambda=-1.25261424D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04692278 RMS(Int)= 0.00352055 Iteration 2 RMS(Cart)= 0.00603542 RMS(Int)= 0.00027262 Iteration 3 RMS(Cart)= 0.00000702 RMS(Int)= 0.00027257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62455 0.00106 0.00000 0.00648 0.00656 2.63111 R2 4.27029 -0.00104 0.00000 -0.04332 -0.04335 4.22694 R3 2.05379 -0.00018 0.00000 -0.00073 -0.00073 2.05306 R4 2.05373 0.00005 0.00000 0.00027 0.00027 2.05401 R5 8.47709 -0.00032 0.00000 0.09786 0.09821 8.57530 R6 2.06364 -0.00018 0.00000 -0.00107 -0.00107 2.06257 R7 2.63241 -0.00010 0.00000 0.00471 0.00475 2.63716 R8 2.62966 -0.00092 0.00000 0.00191 0.00183 2.63149 R9 9.85289 0.00001 0.00000 0.25077 0.25031 10.10320 R10 2.06137 0.00010 0.00000 0.00035 0.00035 2.06172 R11 2.63502 -0.00174 0.00000 -0.00521 -0.00508 2.62994 R12 2.05278 0.00020 0.00000 0.00159 0.00159 2.05437 R13 2.05312 -0.00002 0.00000 0.00046 0.00046 2.05358 R14 2.04533 -0.00019 0.00000 -0.00056 -0.00056 2.04477 R15 2.53547 -0.00551 0.00000 -0.00816 -0.00797 2.52750 R16 2.81743 0.00019 0.00000 -0.00095 -0.00089 2.81655 R17 2.04429 0.00029 0.00000 0.00146 0.00146 2.04575 R18 2.81545 0.00041 0.00000 0.00124 0.00136 2.81681 R19 2.05329 -0.00006 0.00000 0.00032 0.00032 2.05361 R20 2.05359 0.00009 0.00000 0.00088 0.00088 2.05446 R21 4.24839 -0.00186 0.00000 -0.03498 -0.03457 4.21382 R22 2.05363 0.00021 0.00000 0.00086 0.00086 2.05449 R23 2.05378 -0.00024 0.00000 -0.00054 -0.00054 2.05323 R24 2.63457 -0.00117 0.00000 -0.00446 -0.00473 2.62984 R25 2.26601 -0.00201 0.00000 -0.00226 -0.00226 2.26375 R26 2.63209 -0.00031 0.00000 0.00287 0.00263 2.63472 R27 2.26447 -0.00067 0.00000 -0.00160 -0.00160 2.26288 A1 1.79137 -0.00089 0.00000 -0.00130 -0.00111 1.79026 A2 2.09748 -0.00009 0.00000 -0.00035 -0.00033 2.09714 A3 2.07905 0.00040 0.00000 -0.00371 -0.00381 2.07524 A4 1.76169 0.00055 0.00000 0.00616 0.00600 1.76770 A5 1.57984 -0.00007 0.00000 0.00891 0.00892 1.58877 A6 2.00250 -0.00010 0.00000 -0.00245 -0.00250 2.00001 A7 2.54059 0.00022 0.00000 0.05125 0.05172 2.59231 A8 2.03069 0.00105 0.00000 0.02165 0.02201 2.05270 A9 2.14357 0.00010 0.00000 -0.00300 -0.00333 2.14024 A10 0.55493 -0.00086 0.00000 0.01707 0.01814 0.57307 A11 1.50068 -0.00040 0.00000 -0.03949 -0.03955 1.46113 A12 2.05559 -0.00126 0.00000 -0.02277 -0.02302 2.03257 A13 2.06397 -0.00008 0.00000 -0.00400 -0.00436 2.05961 A14 2.05129 -0.00031 0.00000 -0.01123 -0.01189 2.03940 A15 2.13849 0.00032 0.00000 -0.00645 -0.00664 2.13185 A16 0.69473 0.00040 0.00000 0.05725 0.05786 0.75258 A17 1.63730 -0.00056 0.00000 -0.03248 -0.03314 1.60416 A18 2.04657 -0.00008 0.00000 0.01799 0.01878 2.06535 A19 1.78316 0.00081 0.00000 0.01582 0.01578 1.79894 A20 1.76936 -0.00025 0.00000 0.00575 0.00565 1.77501 A21 1.57372 -0.00053 0.00000 0.00100 0.00117 1.57489 A22 2.09425 -0.00008 0.00000 -0.00442 -0.00462 2.08963 A23 2.08365 -0.00006 0.00000 -0.00179 -0.00181 2.08184 A24 2.00463 0.00010 0.00000 -0.00477 -0.00484 1.99979 A25 1.47092 -0.00010 0.00000 0.02214 0.02244 1.49336 A26 1.55369 0.00006 0.00000 -0.02061 -0.02044 1.53326 A27 1.72630 -0.00030 0.00000 -0.00893 -0.00935 1.71695 A28 2.26806 -0.00030 0.00000 -0.00380 -0.00359 2.26448 A29 2.13229 -0.00048 0.00000 -0.00041 -0.00059 2.13171 A30 1.88276 0.00078 0.00000 0.00426 0.00421 1.88697 A31 1.61406 0.00010 0.00000 -0.01245 -0.01303 1.60103 A32 1.79687 0.00009 0.00000 0.02563 0.02545 1.82232 A33 1.24959 -0.00043 0.00000 -0.02017 -0.01952 1.23007 A34 2.26410 0.00002 0.00000 0.00327 0.00356 2.26766 A35 1.88798 0.00015 0.00000 -0.00245 -0.00273 1.88525 A36 2.13107 -0.00017 0.00000 -0.00081 -0.00083 2.13024 A37 2.09932 -0.00016 0.00000 -0.00339 -0.00330 2.09602 A38 2.07173 0.00026 0.00000 0.00242 0.00229 2.07401 A39 1.79241 -0.00002 0.00000 -0.00038 -0.00035 1.79206 A40 2.00277 -0.00001 0.00000 -0.00254 -0.00254 2.00023 A41 1.77170 -0.00004 0.00000 -0.00139 -0.00149 1.77021 A42 1.57897 -0.00010 0.00000 0.00970 0.00974 1.58871 A43 1.78940 0.00043 0.00000 0.01228 0.01215 1.80155 A44 2.09291 -0.00003 0.00000 -0.00190 -0.00208 2.09082 A45 2.08349 -0.00010 0.00000 -0.00471 -0.00461 2.07888 A46 1.77214 -0.00003 0.00000 0.00469 0.00482 1.77696 A47 1.58229 -0.00049 0.00000 -0.00224 -0.00224 1.58006 A48 1.99755 0.00016 0.00000 -0.00101 -0.00105 1.99650 A49 1.87961 0.00004 0.00000 -0.00077 -0.00058 1.87903 A50 2.26154 0.00040 0.00000 0.00236 0.00227 2.26380 A51 2.14202 -0.00044 0.00000 -0.00161 -0.00171 2.14031 A52 1.87808 0.00008 0.00000 0.00024 0.00051 1.87859 A53 2.26200 0.00033 0.00000 0.00371 0.00357 2.26557 A54 2.14310 -0.00041 0.00000 -0.00394 -0.00408 2.13902 A55 1.89633 -0.00105 0.00000 -0.00127 -0.00141 1.89492 D1 -1.32300 -0.00012 0.00000 -0.01688 -0.01723 -1.34023 D2 -1.62452 0.00006 0.00000 0.00639 0.00702 -1.61750 D3 1.16378 -0.00053 0.00000 -0.01105 -0.01105 1.15274 D4 0.61104 -0.00010 0.00000 -0.01030 -0.01069 0.60035 D5 0.30953 0.00008 0.00000 0.01298 0.01356 0.32308 D6 3.09783 -0.00050 0.00000 -0.00447 -0.00451 3.09332 D7 -3.02974 0.00036 0.00000 -0.02554 -0.02597 -3.05571 D8 2.95193 0.00054 0.00000 -0.00227 -0.00172 2.95021 D9 -0.54295 -0.00004 0.00000 -0.01971 -0.01979 -0.56274 D10 -0.02717 -0.00029 0.00000 -0.01116 -0.01102 -0.03818 D11 2.14406 -0.00016 0.00000 -0.00751 -0.00744 2.13662 D12 -2.12454 -0.00020 0.00000 -0.01160 -0.01157 -2.13611 D13 -2.20205 -0.00007 0.00000 -0.01277 -0.01266 -2.21471 D14 -0.03082 0.00005 0.00000 -0.00911 -0.00908 -0.03991 D15 1.98376 0.00001 0.00000 -0.01321 -0.01321 1.97055 D16 2.06814 -0.00001 0.00000 -0.01283 -0.01275 2.05539 D17 -2.04382 0.00011 0.00000 -0.00918 -0.00917 -2.05299 D18 -0.02923 0.00007 0.00000 -0.01327 -0.01330 -0.04254 D19 -2.04151 -0.00001 0.00000 -0.04154 -0.04167 -2.08318 D20 0.23313 -0.00031 0.00000 -0.04476 -0.04494 0.18819 D21 2.11706 0.00048 0.00000 -0.04402 -0.04395 2.07310 D22 -1.51205 0.00015 0.00000 -0.10772 -0.10734 -1.61939 D23 0.76259 -0.00015 0.00000 -0.11094 -0.11060 0.65199 D24 2.64652 0.00064 0.00000 -0.11020 -0.10962 2.53689 D25 1.63884 0.00028 0.00000 -0.04327 -0.04310 1.59574 D26 -2.36970 -0.00002 0.00000 -0.04648 -0.04637 -2.41607 D27 -0.48578 0.00077 0.00000 -0.04575 -0.04538 -0.53116 D28 -1.13320 0.00022 0.00000 0.01909 0.01913 -1.11407 D29 -3.07674 -0.00002 0.00000 0.00549 0.00549 -3.07125 D30 0.57661 -0.00013 0.00000 0.02236 0.02231 0.59892 D31 1.65592 0.00014 0.00000 0.04836 0.04874 1.70466 D32 -0.28763 -0.00011 0.00000 0.03476 0.03510 -0.25252 D33 -2.91746 -0.00022 0.00000 0.05163 0.05192 -2.86554 D34 1.65038 0.00007 0.00000 0.00989 0.00977 1.66015 D35 -0.29316 -0.00018 0.00000 -0.00371 -0.00387 -0.29703 D36 -2.92299 -0.00028 0.00000 0.01316 0.01294 -2.91005 D37 0.87832 -0.00043 0.00000 -0.04605 -0.04649 0.83183 D38 -1.05800 -0.00065 0.00000 -0.06227 -0.06248 -1.12047 D39 2.57429 -0.00059 0.00000 -0.03597 -0.03623 2.53806 D40 1.66898 -0.00006 0.00000 0.01645 0.01629 1.68527 D41 -0.26734 -0.00029 0.00000 0.00024 0.00030 -0.26704 D42 -2.91823 -0.00022 0.00000 0.02654 0.02654 -2.89169 D43 -1.13944 0.00019 0.00000 0.01201 0.01192 -1.12753 D44 -3.07576 -0.00003 0.00000 -0.00421 -0.00407 -3.07983 D45 0.55653 0.00003 0.00000 0.02209 0.02217 0.57870 D46 -1.96119 -0.00021 0.00000 -0.01071 -0.01090 -1.97209 D47 0.33889 -0.00012 0.00000 -0.00481 -0.00498 0.33391 D48 2.43115 -0.00036 0.00000 -0.01361 -0.01405 2.41711 D49 2.57558 0.00008 0.00000 -0.01633 -0.01671 2.55887 D50 -1.40752 0.00016 0.00000 -0.01043 -0.01079 -1.41831 D51 0.68474 -0.00008 0.00000 -0.01923 -0.01985 0.66489 D52 0.31400 -0.00027 0.00000 -0.04575 -0.04561 0.26840 D53 2.61409 -0.00019 0.00000 -0.03985 -0.03969 2.57440 D54 -1.57683 -0.00042 0.00000 -0.04865 -0.04875 -1.62559 D55 3.12186 -0.00038 0.00000 -0.00877 -0.00876 3.11310 D56 -0.53037 -0.00018 0.00000 -0.01709 -0.01710 -0.54747 D57 1.17373 -0.00024 0.00000 -0.00515 -0.00510 1.16863 D58 0.90103 0.00002 0.00000 0.02782 0.02758 0.92861 D59 -2.75120 0.00022 0.00000 0.01950 0.01924 -2.73195 D60 -1.04710 0.00016 0.00000 0.03144 0.03124 -1.01586 D61 0.31260 -0.00008 0.00000 -0.00798 -0.00763 0.30497 D62 2.94355 0.00012 0.00000 -0.01630 -0.01596 2.92759 D63 -1.63553 0.00006 0.00000 -0.00436 -0.00397 -1.63950 D64 0.48633 0.00012 0.00000 0.00600 0.00496 0.49129 D65 -1.41831 -0.00010 0.00000 -0.01836 -0.01877 -1.43708 D66 1.73310 -0.00031 0.00000 -0.01924 -0.01976 1.71333 D67 1.91221 0.00009 0.00000 0.01808 0.01759 1.92980 D68 0.00757 -0.00013 0.00000 -0.00629 -0.00615 0.00143 D69 -3.12421 -0.00034 0.00000 -0.00716 -0.00714 -3.13135 D70 -1.24237 0.00039 0.00000 0.02192 0.02134 -1.22103 D71 3.13618 0.00017 0.00000 -0.00245 -0.00239 3.13379 D72 0.00440 -0.00004 0.00000 -0.00332 -0.00338 0.00102 D73 -1.60966 -0.00009 0.00000 0.02606 0.02608 -1.58358 D74 1.52607 -0.00009 0.00000 0.02196 0.02198 1.54805 D75 3.12334 0.00029 0.00000 0.00536 0.00533 3.12867 D76 -0.02411 0.00028 0.00000 0.00126 0.00123 -0.02289 D77 -0.00649 0.00001 0.00000 0.00192 0.00195 -0.00454 D78 3.12924 0.00000 0.00000 -0.00218 -0.00215 3.12709 D79 1.50861 -0.00004 0.00000 -0.01635 -0.01667 1.49194 D80 -1.62924 -0.00010 0.00000 -0.02127 -0.02154 -1.65077 D81 -0.00090 0.00005 0.00000 0.00365 0.00373 0.00283 D82 -3.13874 -0.00001 0.00000 -0.00127 -0.00114 -3.13988 D83 -3.13358 -0.00014 0.00000 0.00282 0.00280 -3.13078 D84 0.01176 -0.00020 0.00000 -0.00209 -0.00207 0.00969 D85 -0.03532 -0.00017 0.00000 -0.01711 -0.01693 -0.05226 D86 2.13803 -0.00004 0.00000 -0.01237 -0.01224 2.12579 D87 -2.13559 0.00001 0.00000 -0.01341 -0.01331 -2.14890 D88 -2.21676 0.00004 0.00000 -0.01264 -0.01254 -2.22930 D89 -0.04341 0.00016 0.00000 -0.00789 -0.00785 -0.05126 D90 1.96616 0.00021 0.00000 -0.00894 -0.00892 1.95724 D91 2.05232 0.00007 0.00000 -0.01211 -0.01202 2.04030 D92 -2.05752 0.00020 0.00000 -0.00736 -0.00732 -2.06484 D93 -0.04795 0.00025 0.00000 -0.00841 -0.00840 -0.05635 D94 0.00587 0.00002 0.00000 0.00040 0.00043 0.00630 D95 -3.13034 0.00002 0.00000 0.00414 0.00416 -3.12619 D96 -0.00327 -0.00004 0.00000 -0.00237 -0.00244 -0.00570 D97 3.13489 0.00001 0.00000 0.00215 0.00202 3.13691 Item Value Threshold Converged? Maximum Force 0.005515 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.182905 0.001800 NO RMS Displacement 0.050295 0.001200 NO Predicted change in Energy=-3.848955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.087716 -1.317699 0.516378 2 6 0 -0.723752 -1.353020 0.239045 3 6 0 -1.100037 1.314291 1.186064 4 6 0 -2.387336 0.784344 1.219878 5 1 0 -2.810818 -1.376274 -0.292342 6 1 0 -2.440613 -1.707194 1.467789 7 1 0 -3.137643 1.145836 0.521160 8 1 0 -2.786331 0.417043 2.161594 9 6 0 2.688273 -0.267946 -2.548935 10 1 0 2.854236 -1.334500 -2.624684 11 6 0 1.829932 0.513275 -3.213647 12 1 0 1.105809 0.257900 -3.976779 13 1 0 -0.825156 1.884668 0.297566 14 1 0 -0.409261 -1.130505 -0.782167 15 6 0 -0.081782 0.839016 2.007106 16 1 0 0.917755 1.259264 1.934369 17 1 0 -0.338752 0.449658 2.989103 18 6 0 0.249333 -1.225077 1.231125 19 1 0 1.300608 -1.193364 0.955809 20 1 0 0.056069 -1.637759 2.217472 21 6 0 3.468048 0.591326 -1.613494 22 6 0 2.017737 1.913471 -2.738211 23 8 0 3.024652 1.900662 -1.773926 24 8 0 4.323745 0.290416 -0.831025 25 8 0 1.454774 2.917335 -3.068737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392321 0.000000 3 C 2.889872 2.855343 0.000000 4 C 2.236799 2.880602 1.392525 0.000000 5 H 1.086433 2.153778 3.514484 2.671033 0.000000 6 H 1.086934 2.140762 3.317512 2.504409 1.828831 7 H 2.677942 3.485791 2.149956 1.087127 2.670139 8 H 2.490808 3.329196 2.144831 1.086709 3.039472 9 C 5.771325 4.537856 5.550224 6.408828 6.046537 10 H 5.855719 4.582935 6.097063 6.836976 6.126533 11 C 5.710825 4.682461 5.346383 6.124947 5.800085 12 H 5.733199 4.869859 5.712851 6.283665 5.620104 13 H 3.449215 3.239804 1.091016 2.121739 3.863235 14 H 2.130369 1.091463 3.213742 3.404059 2.463293 15 C 3.301130 2.888457 1.391704 2.436862 4.200311 16 H 4.205269 3.520326 2.152783 3.414626 5.080016 17 H 3.506678 3.310693 2.139649 2.727429 4.495890 18 C 2.445657 1.395524 2.875974 3.315105 3.421745 19 H 3.418962 2.153434 3.479145 4.193089 4.300601 20 H 2.755353 2.145547 3.333914 3.582178 3.819239 21 C 6.248779 4.978310 5.406256 6.507747 6.711263 22 C 6.155287 5.200940 5.047719 6.028770 6.334007 23 O 6.460623 5.356214 5.110619 6.284794 6.854642 24 O 6.745989 5.415086 5.876596 7.034826 7.346430 25 O 6.583146 5.824374 5.215376 6.140333 6.658734 6 7 8 9 10 6 H 0.000000 7 H 3.085732 0.000000 8 H 2.261254 1.829094 0.000000 9 C 6.671655 6.735396 7.254625 0.000000 10 H 6.702437 7.207706 7.602129 1.082044 0.000000 11 C 6.714454 6.247058 7.086069 1.337496 2.193251 12 H 6.788374 6.247141 7.270055 2.195323 2.724132 13 H 4.108600 2.437922 3.078105 5.008044 5.695658 14 H 3.085655 3.784767 4.087921 3.668813 3.753251 15 C 3.512568 3.411812 2.741626 5.445739 5.898970 16 H 4.505131 4.296077 3.805419 5.056395 5.591292 17 H 3.374052 3.795945 2.583888 6.351984 6.700223 18 C 2.743037 4.194865 3.574575 4.599281 4.654542 19 H 3.810890 5.035758 4.555261 3.881397 3.905587 20 H 2.607732 4.563515 3.507787 5.614581 5.600731 21 C 7.049097 6.964150 7.307456 1.490453 2.260106 22 C 7.118745 6.147415 7.023279 2.289984 3.355881 23 O 7.307151 6.618993 7.173351 2.327370 3.349494 24 O 7.418324 7.631020 7.715244 2.436751 2.831435 25 O 7.559126 6.092280 7.182952 3.455102 4.498198 11 12 13 14 15 11 C 0.000000 12 H 1.082562 0.000000 13 H 4.610730 4.964376 0.000000 14 H 3.691625 3.798506 3.229561 0.000000 15 C 5.569292 6.128209 2.137409 3.430204 0.000000 16 H 5.281159 5.998314 2.471435 3.853769 1.086725 17 H 6.571251 7.116673 3.088723 4.089543 1.087176 18 C 5.027541 5.482248 3.420025 2.120386 2.229857 19 H 4.536206 5.145341 3.798215 2.438886 2.673349 20 H 6.104965 6.562333 4.107321 3.077608 2.489512 21 C 2.291289 3.358044 4.874062 4.323116 5.076552 22 C 1.490590 2.259774 4.159184 4.356859 5.299100 23 O 2.329161 3.351594 4.371768 4.686504 5.007317 24 O 3.456249 4.500215 5.506954 4.941938 5.269214 25 O 2.437467 2.831768 4.194817 5.008797 5.696016 16 17 18 19 20 16 H 0.000000 17 H 1.829407 0.000000 18 C 2.667075 2.498212 0.000000 19 H 2.668247 3.085661 1.087192 0.000000 20 H 3.035686 2.260222 1.086525 1.827063 0.000000 21 C 4.420121 5.974587 4.663830 3.805815 5.593453 22 C 4.844683 6.363796 5.360352 4.879803 6.404543 23 O 4.312988 6.008689 5.148104 4.471775 6.104438 24 O 4.492977 6.029727 4.811447 3.812313 5.587867 25 O 5.297987 6.782595 6.091099 5.754875 7.116830 21 22 23 24 25 21 C 0.000000 22 C 2.261959 0.000000 23 O 1.391653 1.394233 0.000000 24 O 1.197924 3.404312 2.273675 0.000000 25 O 3.403134 1.197463 2.274791 4.487656 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.408648 -0.072455 -1.431130 2 6 0 -2.225827 -0.761495 -1.176734 3 6 0 -2.440446 0.967931 1.085125 4 6 0 -3.553661 1.309713 0.321540 5 1 0 -3.464797 0.628186 -2.259554 6 1 0 -4.354850 -0.537808 -1.167361 7 1 0 -3.595477 2.280444 -0.166086 8 1 0 -4.522944 0.890412 0.577690 9 6 0 2.311920 -0.792861 -1.177532 10 1 0 2.222397 -1.616984 -1.872964 11 6 0 2.270790 0.524819 -1.403192 12 1 0 2.137692 1.067089 -2.330646 13 1 0 -1.547262 1.581010 0.955998 14 1 0 -1.306050 -0.364808 -1.610258 15 6 0 -2.301461 -0.286579 1.671409 16 1 0 -1.406271 -0.526719 2.238804 17 1 0 -3.194747 -0.818987 1.988479 18 6 0 -2.078895 -1.630020 -0.094347 19 1 0 -1.114855 -2.093921 0.099063 20 1 0 -2.932905 -2.217134 0.231998 21 6 0 2.527766 -1.006627 0.281634 22 6 0 2.459762 1.221985 -0.099310 23 8 0 2.614786 0.245178 0.883390 24 8 0 2.611527 -2.028425 0.901260 25 8 0 2.487721 2.393591 0.146608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0522371 0.3574812 0.3319352 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 717.9669567418 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.015924 0.002917 -0.002973 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. DSYEVD-2 returned Info= 36519 IAlg= 4 N= 219 NDim= 219 NE2= 6454545 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD-2 returned Info= 36519 IAlg= 4 N= 219 NDim= 219 NE2= 6454545 trying DSYEV. SCF Done: E(RB3LYP) = -613.832857650 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443639 0.000596779 -0.000462363 2 6 0.001800943 -0.000461593 0.001662459 3 6 -0.003197345 0.001309775 0.001402235 4 6 -0.000327433 -0.000434733 -0.000534320 5 1 0.000053415 0.000020924 -0.000307042 6 1 -0.000060849 0.000485838 0.000069072 7 1 0.000009585 0.000134249 0.000344033 8 1 0.000323272 -0.000735240 -0.000201592 9 6 -0.000946755 0.000712528 -0.001866304 10 1 -0.000165206 -0.000178993 0.000287327 11 6 0.001355400 -0.000887619 0.000668259 12 1 0.000041076 -0.000100670 0.000396660 13 1 0.001710162 -0.000772293 0.000169795 14 1 -0.001230682 0.000186408 -0.000515397 15 6 0.001304417 -0.000611124 -0.001353362 16 1 0.000045558 -0.000023645 -0.000124562 17 1 0.000101279 -0.000404169 -0.000496591 18 6 -0.001459162 0.000554029 -0.000265582 19 1 -0.000031605 -0.000161487 0.000060766 20 1 -0.000142139 0.000528105 0.000364348 21 6 -0.000274167 -0.000307827 0.001183307 22 6 0.000159165 0.000568625 0.000127226 23 8 -0.000586665 0.000080682 -0.000312561 24 8 0.000534844 -0.000374784 0.000012022 25 8 -0.000460748 0.000276234 -0.000307831 ------------------------------------------------------------------- Cartesian Forces: Max 0.003197345 RMS 0.000805541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274839 RMS 0.000347006 Search for a saddle point. Step number 82 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01951 -0.00062 0.00303 0.00634 0.00865 Eigenvalues --- 0.01191 0.01358 0.01459 0.01796 0.02091 Eigenvalues --- 0.02462 0.02767 0.03148 0.03215 0.03409 Eigenvalues --- 0.03808 0.04179 0.04329 0.04359 0.04652 Eigenvalues --- 0.04930 0.05174 0.05276 0.05420 0.05633 Eigenvalues --- 0.05811 0.06070 0.06226 0.06396 0.06670 Eigenvalues --- 0.06982 0.07258 0.07711 0.09293 0.09885 Eigenvalues --- 0.10150 0.10631 0.10842 0.13470 0.14320 Eigenvalues --- 0.15626 0.16596 0.17782 0.20931 0.21469 Eigenvalues --- 0.23816 0.25467 0.27339 0.28022 0.28053 Eigenvalues --- 0.28215 0.28676 0.28810 0.28942 0.29103 Eigenvalues --- 0.29213 0.29343 0.29366 0.29691 0.30090 Eigenvalues --- 0.31488 0.32214 0.36670 0.39604 0.42560 Eigenvalues --- 0.43975 0.65990 0.80295 4.49249 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52269 -0.24633 -0.21125 -0.19787 -0.18757 D9 D4 D21 D19 D20 1 0.17362 -0.17196 0.16090 0.16024 0.15850 RFO step: Lambda0=1.599686109D-06 Lambda=-8.12944083D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.04241668 RMS(Int)= 0.00341194 Iteration 2 RMS(Cart)= 0.00568925 RMS(Int)= 0.00041472 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00041469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63111 -0.00127 0.00000 0.00029 0.00040 2.63151 R2 4.22694 -0.00070 0.00000 -0.03568 -0.03595 4.19098 R3 2.05306 0.00019 0.00000 0.00083 0.00083 2.05389 R4 2.05401 -0.00009 0.00000 0.00049 0.00049 2.05450 R5 8.57530 -0.00042 0.00000 0.11720 0.11725 8.69255 R6 2.06257 0.00017 0.00000 0.00001 0.00001 2.06258 R7 2.63716 -0.00127 0.00000 -0.00862 -0.00866 2.62850 R8 2.63149 -0.00018 0.00000 -0.00168 -0.00192 2.62957 R9 10.10320 0.00006 0.00000 0.24808 0.24812 10.35132 R10 2.06172 -0.00011 0.00000 -0.00012 -0.00012 2.06160 R11 2.62994 0.00010 0.00000 0.00306 0.00315 2.63309 R12 2.05437 -0.00019 0.00000 -0.00011 -0.00011 2.05426 R13 2.05358 -0.00004 0.00000 0.00012 0.00012 2.05370 R14 2.04477 0.00013 0.00000 0.00069 0.00069 2.04546 R15 2.52750 -0.00124 0.00000 0.00460 0.00494 2.53244 R16 2.81655 0.00033 0.00000 0.00116 0.00129 2.81783 R17 2.04575 -0.00028 0.00000 -0.00143 -0.00143 2.04432 R18 2.81681 0.00035 0.00000 -0.00164 -0.00155 2.81526 R19 2.05361 0.00004 0.00000 0.00001 0.00001 2.05363 R20 2.05446 -0.00033 0.00000 -0.00061 -0.00061 2.05385 R21 4.21382 -0.00112 0.00000 -0.02617 -0.02605 4.18777 R22 2.05449 -0.00005 0.00000 -0.00006 -0.00006 2.05444 R23 2.05323 0.00016 0.00000 0.00066 0.00066 2.05389 R24 2.62984 0.00055 0.00000 0.00451 0.00422 2.63407 R25 2.26375 0.00048 0.00000 0.00064 0.00064 2.26439 R26 2.63472 -0.00015 0.00000 -0.00098 -0.00128 2.63344 R27 2.26288 0.00053 0.00000 0.00116 0.00116 2.26404 A1 1.79026 0.00069 0.00000 0.01088 0.01102 1.80128 A2 2.09714 -0.00018 0.00000 -0.00156 -0.00157 2.09557 A3 2.07524 0.00004 0.00000 -0.00375 -0.00384 2.07140 A4 1.76770 -0.00018 0.00000 -0.00189 -0.00223 1.76547 A5 1.58877 -0.00055 0.00000 0.00391 0.00416 1.59293 A6 2.00001 0.00014 0.00000 -0.00127 -0.00128 1.99873 A7 2.59231 -0.00025 0.00000 0.04666 0.04737 2.63968 A8 2.05270 -0.00105 0.00000 -0.01502 -0.01484 2.03786 A9 2.14024 0.00026 0.00000 -0.00408 -0.00410 2.13614 A10 0.57307 0.00083 0.00000 0.05258 0.05371 0.62679 A11 1.46113 -0.00008 0.00000 -0.03321 -0.03378 1.42735 A12 2.03257 0.00075 0.00000 0.01661 0.01600 2.04857 A13 2.05961 0.00013 0.00000 0.01053 0.01007 2.06968 A14 2.03940 0.00044 0.00000 0.01020 0.00962 2.04902 A15 2.13185 0.00044 0.00000 0.00360 0.00368 2.13553 A16 0.75258 -0.00025 0.00000 0.02470 0.02504 0.77763 A17 1.60416 -0.00078 0.00000 -0.04753 -0.04777 1.55638 A18 2.06535 -0.00105 0.00000 -0.01945 -0.01910 2.04625 A19 1.79894 -0.00057 0.00000 -0.00011 -0.00042 1.79852 A20 1.77501 0.00045 0.00000 0.01085 0.01068 1.78569 A21 1.57489 -0.00020 0.00000 0.00333 0.00378 1.57867 A22 2.08963 0.00002 0.00000 -0.00409 -0.00409 2.08555 A23 2.08184 0.00016 0.00000 -0.00202 -0.00198 2.07986 A24 1.99979 0.00000 0.00000 -0.00069 -0.00080 1.99899 A25 1.49336 0.00007 0.00000 0.02200 0.02215 1.51551 A26 1.53326 0.00012 0.00000 -0.01525 -0.01543 1.51782 A27 1.71695 -0.00048 0.00000 -0.01827 -0.01831 1.69864 A28 2.26448 0.00009 0.00000 0.00661 0.00695 2.27143 A29 2.13171 -0.00021 0.00000 -0.00215 -0.00229 2.12942 A30 1.88697 0.00012 0.00000 -0.00438 -0.00463 1.88234 A31 1.60103 0.00017 0.00000 -0.00431 -0.00467 1.59636 A32 1.82232 -0.00005 0.00000 0.01599 0.01606 1.83837 A33 1.23007 -0.00015 0.00000 -0.01508 -0.01482 1.21525 A34 2.26766 -0.00020 0.00000 -0.00302 -0.00278 2.26488 A35 1.88525 0.00042 0.00000 0.00421 0.00405 1.88930 A36 2.13024 -0.00021 0.00000 -0.00118 -0.00126 2.12897 A37 2.09602 0.00012 0.00000 0.00241 0.00249 2.09851 A38 2.07401 -0.00011 0.00000 -0.00406 -0.00412 2.06990 A39 1.79206 0.00027 0.00000 0.00590 0.00581 1.79787 A40 2.00023 0.00009 0.00000 -0.00135 -0.00137 1.99886 A41 1.77021 -0.00002 0.00000 -0.00141 -0.00158 1.76863 A42 1.58871 -0.00049 0.00000 0.00083 0.00108 1.58979 A43 1.80155 0.00000 0.00000 0.00176 0.00151 1.80306 A44 2.09082 -0.00020 0.00000 -0.00153 -0.00155 2.08927 A45 2.07888 0.00033 0.00000 0.00201 0.00209 2.08097 A46 1.77696 0.00012 0.00000 0.00566 0.00552 1.78248 A47 1.58006 -0.00032 0.00000 -0.00267 -0.00231 1.57775 A48 1.99650 -0.00001 0.00000 -0.00299 -0.00302 1.99348 A49 1.87903 -0.00030 0.00000 0.00087 0.00117 1.88019 A50 2.26380 -0.00021 0.00000 -0.00210 -0.00226 2.26155 A51 2.14031 0.00051 0.00000 0.00129 0.00113 2.14144 A52 1.87859 -0.00029 0.00000 -0.00145 -0.00121 1.87739 A53 2.26557 -0.00020 0.00000 -0.00243 -0.00256 2.26301 A54 2.13902 0.00049 0.00000 0.00389 0.00376 2.14278 A55 1.89492 0.00006 0.00000 0.00074 0.00059 1.89551 D1 -1.34023 0.00000 0.00000 -0.01497 -0.01553 -1.35576 D2 -1.61750 -0.00016 0.00000 0.00062 0.00218 -1.61532 D3 1.15274 -0.00017 0.00000 -0.00373 -0.00350 1.14924 D4 0.60035 0.00017 0.00000 -0.01034 -0.01121 0.58914 D5 0.32308 0.00002 0.00000 0.00525 0.00650 0.32958 D6 3.09332 0.00001 0.00000 0.00090 0.00082 3.09415 D7 -3.05571 0.00023 0.00000 -0.02487 -0.02576 -3.08147 D8 2.95021 0.00008 0.00000 -0.00928 -0.00805 2.94216 D9 -0.56274 0.00006 0.00000 -0.01363 -0.01373 -0.57647 D10 -0.03818 0.00011 0.00000 -0.00445 -0.00439 -0.04257 D11 2.13662 0.00009 0.00000 -0.00441 -0.00452 2.13210 D12 -2.13611 0.00008 0.00000 -0.00325 -0.00330 -2.13941 D13 -2.21471 0.00011 0.00000 -0.00628 -0.00614 -2.22085 D14 -0.03991 0.00008 0.00000 -0.00624 -0.00627 -0.04618 D15 1.97055 0.00008 0.00000 -0.00508 -0.00505 1.96550 D16 2.05539 0.00011 0.00000 -0.00566 -0.00552 2.04987 D17 -2.05299 0.00008 0.00000 -0.00562 -0.00565 -2.05864 D18 -0.04254 0.00008 0.00000 -0.00446 -0.00443 -0.04696 D19 -2.08318 0.00008 0.00000 -0.02862 -0.02896 -2.11214 D20 0.18819 0.00015 0.00000 -0.02244 -0.02257 0.16563 D21 2.07310 0.00029 0.00000 -0.02920 -0.02919 2.04391 D22 -1.61939 -0.00002 0.00000 -0.09285 -0.09135 -1.71074 D23 0.65199 0.00005 0.00000 -0.08667 -0.08496 0.56702 D24 2.53689 0.00019 0.00000 -0.09342 -0.09159 2.44531 D25 1.59574 0.00012 0.00000 -0.03373 -0.03438 1.56136 D26 -2.41607 0.00019 0.00000 -0.02755 -0.02799 -2.44406 D27 -0.53116 0.00033 0.00000 -0.03430 -0.03462 -0.56578 D28 -1.11407 0.00021 0.00000 0.00841 0.00828 -1.10579 D29 -3.07125 0.00017 0.00000 0.00081 0.00105 -3.07019 D30 0.59892 -0.00008 0.00000 0.00692 0.00710 0.60602 D31 1.70466 -0.00001 0.00000 0.03765 0.03800 1.74266 D32 -0.25252 -0.00005 0.00000 0.03006 0.03078 -0.22175 D33 -2.86554 -0.00029 0.00000 0.03616 0.03682 -2.82872 D34 1.66015 -0.00016 0.00000 -0.00209 -0.00355 1.65660 D35 -0.29703 -0.00021 0.00000 -0.00969 -0.01077 -0.30781 D36 -2.91005 -0.00045 0.00000 -0.00358 -0.00473 -2.91478 D37 0.83183 -0.00005 0.00000 -0.04184 -0.04264 0.78920 D38 -1.12047 -0.00021 0.00000 -0.05333 -0.05369 -1.17416 D39 2.53806 -0.00059 0.00000 -0.03858 -0.03903 2.49904 D40 1.68527 -0.00019 0.00000 -0.00851 -0.00889 1.67638 D41 -0.26704 -0.00036 0.00000 -0.02000 -0.01994 -0.28698 D42 -2.89169 -0.00073 0.00000 -0.00525 -0.00528 -2.89697 D43 -1.12753 0.00060 0.00000 0.01439 0.01410 -1.11343 D44 -3.07983 0.00044 0.00000 0.00290 0.00305 -3.07678 D45 0.57870 0.00007 0.00000 0.01765 0.01771 0.59641 D46 -1.97209 0.00021 0.00000 0.00854 0.00822 -1.96388 D47 0.33391 0.00004 0.00000 0.00807 0.00791 0.34182 D48 2.41711 -0.00019 0.00000 0.00118 0.00076 2.41786 D49 2.55887 -0.00024 0.00000 -0.00491 -0.00519 2.55368 D50 -1.41831 -0.00041 0.00000 -0.00538 -0.00550 -1.42380 D51 0.66489 -0.00064 0.00000 -0.01226 -0.01265 0.65224 D52 0.26840 0.00025 0.00000 -0.01567 -0.01587 0.25253 D53 2.57440 0.00008 0.00000 -0.01614 -0.01618 2.55823 D54 -1.62559 -0.00014 0.00000 -0.02303 -0.02333 -1.64891 D55 3.11310 -0.00029 0.00000 -0.00789 -0.00785 3.10525 D56 -0.54747 -0.00006 0.00000 -0.01468 -0.01461 -0.56208 D57 1.16863 -0.00052 0.00000 -0.01147 -0.01120 1.15743 D58 0.92861 -0.00004 0.00000 0.01458 0.01469 0.94331 D59 -2.73195 0.00019 0.00000 0.00779 0.00793 -2.72402 D60 -1.01586 -0.00027 0.00000 0.01101 0.01134 -1.00452 D61 0.30497 0.00024 0.00000 0.00993 0.00995 0.31492 D62 2.92759 0.00047 0.00000 0.00315 0.00319 2.93078 D63 -1.63950 0.00002 0.00000 0.00636 0.00660 -1.63291 D64 0.49129 -0.00019 0.00000 -0.00545 -0.00558 0.48571 D65 -1.43708 -0.00020 0.00000 -0.02207 -0.02204 -1.45912 D66 1.71333 -0.00033 0.00000 -0.02316 -0.02319 1.69014 D67 1.92980 -0.00002 0.00000 0.00951 0.00934 1.93914 D68 0.00143 -0.00002 0.00000 -0.00712 -0.00712 -0.00569 D69 -3.13135 -0.00015 0.00000 -0.00821 -0.00827 -3.13962 D70 -1.22103 0.00028 0.00000 0.01878 0.01862 -1.20241 D71 3.13379 0.00027 0.00000 0.00215 0.00216 3.13595 D72 0.00102 0.00014 0.00000 0.00106 0.00101 0.00202 D73 -1.58358 -0.00010 0.00000 0.02046 0.02055 -1.56303 D74 1.54805 0.00007 0.00000 0.02805 0.02812 1.57617 D75 3.12867 0.00015 0.00000 0.00607 0.00604 3.13471 D76 -0.02289 0.00032 0.00000 0.01366 0.01361 -0.00927 D77 -0.00454 -0.00012 0.00000 -0.00240 -0.00239 -0.00693 D78 3.12709 0.00005 0.00000 0.00518 0.00519 3.13227 D79 1.49194 -0.00014 0.00000 -0.01116 -0.01148 1.48046 D80 -1.65077 0.00002 0.00000 -0.00672 -0.00700 -1.65777 D81 0.00283 -0.00012 0.00000 0.00062 0.00070 0.00353 D82 -3.13988 0.00005 0.00000 0.00507 0.00518 -3.13470 D83 -3.13078 -0.00023 0.00000 -0.00035 -0.00033 -3.13112 D84 0.00969 -0.00007 0.00000 0.00410 0.00415 0.01384 D85 -0.05226 0.00043 0.00000 0.00538 0.00552 -0.04674 D86 2.12579 0.00025 0.00000 0.00686 0.00683 2.13262 D87 -2.14890 0.00018 0.00000 0.00378 0.00377 -2.14513 D88 -2.22930 0.00020 0.00000 0.00093 0.00109 -2.22821 D89 -0.05126 0.00002 0.00000 0.00241 0.00240 -0.04885 D90 1.95724 -0.00005 0.00000 -0.00067 -0.00066 1.95658 D91 2.04030 0.00023 0.00000 0.00229 0.00243 2.04273 D92 -2.06484 0.00005 0.00000 0.00377 0.00374 -2.06110 D93 -0.05635 -0.00002 0.00000 0.00068 0.00068 -0.05567 D94 0.00630 0.00004 0.00000 0.00279 0.00283 0.00913 D95 -3.12619 -0.00011 0.00000 -0.00412 -0.00408 -3.13027 D96 -0.00570 0.00004 0.00000 -0.00215 -0.00222 -0.00792 D97 3.13691 -0.00011 0.00000 -0.00619 -0.00632 3.13059 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.172876 0.001800 NO RMS Displacement 0.045842 0.001200 NO Predicted change in Energy=-2.431617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111823 -1.296322 0.533786 2 6 0 -0.755567 -1.320015 0.218894 3 6 0 -1.143625 1.315191 1.234371 4 6 0 -2.422218 0.768179 1.282123 5 1 0 -2.855474 -1.347269 -0.257215 6 1 0 -2.434314 -1.715041 1.483874 7 1 0 -3.190752 1.144629 0.611785 8 1 0 -2.797001 0.379195 2.225151 9 6 0 2.757250 -0.279434 -2.562540 10 1 0 2.945718 -1.343554 -2.623711 11 6 0 1.895934 0.486163 -3.246567 12 1 0 1.193147 0.213552 -4.022503 13 1 0 -0.881435 1.902584 0.353235 14 1 0 -0.485369 -1.072676 -0.809272 15 6 0 -0.094649 0.828133 2.011489 16 1 0 0.898773 1.259540 1.922113 17 1 0 -0.320972 0.415794 2.991286 18 6 0 0.236302 -1.202008 1.186879 19 1 0 1.280164 -1.159038 0.886174 20 1 0 0.072983 -1.636129 2.169811 21 6 0 3.497041 0.600935 -1.613257 22 6 0 2.042697 1.891009 -2.772979 23 8 0 3.029674 1.902290 -1.789240 24 8 0 4.345834 0.320373 -0.815342 25 8 0 1.459458 2.879087 -3.117836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392533 0.000000 3 C 2.871973 2.850631 0.000000 4 C 2.217774 2.875541 1.391510 0.000000 5 H 1.086874 2.153377 3.499136 2.651867 0.000000 6 H 1.087195 2.138787 3.303095 2.491432 1.828667 7 H 2.669909 3.486970 2.146494 1.087066 2.660287 8 H 2.477407 3.328639 2.142752 1.086772 3.024275 9 C 5.859111 4.599899 5.672407 6.534969 6.160964 10 H 5.962445 4.666955 6.219040 6.966326 6.265313 11 C 5.790548 4.722516 5.477684 6.263785 5.905386 12 H 5.827720 4.913121 5.857375 6.443410 5.744988 13 H 3.432121 3.227852 1.090951 2.126903 3.851107 14 H 2.121126 1.091470 3.211182 3.393238 2.448993 15 C 3.281144 2.874847 1.393373 2.439907 4.183485 16 H 4.186116 3.505980 2.155800 3.417601 5.063526 17 H 3.489670 3.299706 2.138322 2.731418 4.481613 18 C 2.439081 1.390944 2.871018 3.310352 3.415492 19 H 3.413005 2.148344 3.481064 4.192681 4.294913 20 H 2.750532 2.143012 3.326481 3.576970 3.814414 21 C 6.298312 5.013133 5.491351 6.591572 6.781504 22 C 6.193046 5.205023 5.151997 6.135150 6.388082 23 O 6.485566 5.361334 5.186843 6.359450 6.895049 24 O 6.792289 5.457546 5.943496 7.099747 7.412919 25 O 6.597154 5.802806 5.306931 6.235622 6.683104 6 7 8 9 10 6 H 0.000000 7 H 3.083902 0.000000 8 H 2.250969 1.828627 0.000000 9 C 6.736971 6.890793 7.362438 0.000000 10 H 6.779012 7.369923 7.710912 1.082412 0.000000 11 C 6.780370 6.418320 7.209354 1.340110 2.199514 12 H 6.870089 6.446867 7.414978 2.195665 2.729964 13 H 4.095972 2.444236 3.081262 5.148104 5.834957 14 H 3.077261 3.775572 4.081580 3.770645 3.890749 15 C 3.495732 3.412506 2.747709 5.502888 5.953582 16 H 4.488837 4.295856 3.811245 5.092592 5.624109 17 H 3.358417 3.798535 2.592108 6.387783 6.730138 18 C 2.735617 4.193106 3.574792 4.611341 4.677774 19 H 3.803122 5.036990 4.558761 3.853455 3.889397 20 H 2.600630 4.562020 3.507336 5.607233 5.596076 21 C 7.080744 7.069158 7.375467 1.491133 2.259649 22 C 7.153183 6.277157 7.119661 2.294710 3.361567 23 O 7.324857 6.710639 7.237769 2.330692 3.352446 24 O 7.443098 7.714675 7.763256 2.436405 2.828282 25 O 7.579130 6.208291 7.274229 3.459606 4.503757 11 12 13 14 15 11 C 0.000000 12 H 1.081805 0.000000 13 H 4.762206 5.128723 0.000000 14 H 3.747131 3.846642 3.218767 0.000000 15 C 5.632630 6.200418 2.126801 3.423803 0.000000 16 H 5.320498 6.043112 2.458459 3.849096 1.086732 17 H 6.620455 7.178209 3.079606 4.084949 1.086852 18 C 5.025907 5.482428 3.403349 2.126535 2.216073 19 H 4.490591 5.097713 3.785507 2.449307 2.665575 20 H 6.096263 6.559027 4.090641 3.082883 2.475025 21 C 2.290070 3.355959 4.973171 4.393968 5.107900 22 C 1.489771 2.257633 4.280642 4.362419 5.346877 23 O 2.326926 3.348452 4.459482 4.708109 5.035946 24 O 3.455481 4.498525 5.585096 5.028036 5.288353 25 O 2.435810 2.827441 4.299032 4.972751 5.738609 16 17 18 19 20 16 H 0.000000 17 H 1.828336 0.000000 18 C 2.653046 2.486709 0.000000 19 H 2.658599 3.078185 1.087161 0.000000 20 H 3.021288 2.245085 1.086872 1.825548 0.000000 21 C 4.436620 5.984422 4.660878 3.776136 5.571376 22 C 4.873521 6.402339 5.339503 4.824277 6.383702 23 O 4.327587 6.024112 5.128048 4.426099 6.077542 24 O 4.500880 6.023171 4.818172 3.805541 5.567431 25 O 5.323381 6.823424 6.056568 5.689525 7.090042 21 22 23 24 25 21 C 0.000000 22 C 2.263707 0.000000 23 O 1.393889 1.393555 0.000000 24 O 1.198262 3.406418 2.276667 0.000000 25 O 3.406682 1.198078 2.277033 4.492178 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.429234 -0.041974 -1.432027 2 6 0 -2.221734 -0.698595 -1.208553 3 6 0 -2.522383 0.923372 1.116297 4 6 0 -3.640420 1.252747 0.356162 5 1 0 -3.511560 0.689234 -2.231935 6 1 0 -4.355957 -0.559443 -1.196646 7 1 0 -3.715747 2.244244 -0.083126 8 1 0 -4.595095 0.788983 0.589810 9 6 0 2.377291 -0.782521 -1.177023 10 1 0 2.307232 -1.606189 -1.875792 11 6 0 2.331918 0.539397 -1.392357 12 1 0 2.219041 1.086113 -2.318998 13 1 0 -1.643980 1.563243 1.020645 14 1 0 -1.326265 -0.237060 -1.628587 15 6 0 -2.328233 -0.351794 1.643312 16 1 0 -1.425795 -0.580690 2.203848 17 1 0 -3.199562 -0.932652 1.934238 18 6 0 -2.046481 -1.601401 -0.165024 19 1 0 -1.066759 -2.038916 0.010034 20 1 0 -2.877526 -2.234851 0.133966 21 6 0 2.553403 -1.001284 0.287424 22 6 0 2.479091 1.230991 -0.081077 23 8 0 2.615936 0.249744 0.898935 24 8 0 2.632748 -2.026859 0.902023 25 8 0 2.485399 2.402660 0.169009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0588476 0.3503409 0.3268274 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 716.4650973909 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010295 0.002586 -0.003232 Ang= -1.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832922102 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348231 -0.000084427 0.000096878 2 6 -0.002130589 -0.000586392 -0.001486171 3 6 0.002047880 0.001539265 0.001429012 4 6 -0.000828215 -0.000786617 -0.000329527 5 1 0.000211930 -0.000122906 -0.000114979 6 1 -0.000306491 0.000505843 -0.000002648 7 1 -0.000201237 -0.000183701 0.000196898 8 1 0.000198129 -0.000517528 -0.000183075 9 6 -0.002829456 0.003789365 -0.001891877 10 1 -0.000372906 0.000194911 -0.000222694 11 6 0.002906579 -0.003577749 0.001365164 12 1 -0.000359384 -0.000212968 -0.000046596 13 1 -0.000015069 -0.000303241 -0.000330387 14 1 0.000603327 0.000111705 -0.000034800 15 6 -0.000610210 -0.000025544 -0.000561248 16 1 -0.000181618 0.000293639 -0.000297660 17 1 0.000303378 -0.000488769 -0.000006462 18 6 0.001667800 0.000428191 0.001309328 19 1 0.000228291 0.000083191 0.000200405 20 1 -0.000292462 0.000329050 -0.000058293 21 6 0.000555355 -0.000381979 0.000471348 22 6 -0.000257100 0.000264843 0.000216197 23 8 -0.000135133 -0.000344210 0.000275578 24 8 -0.000324605 0.000317469 -0.000140825 25 8 0.000470037 -0.000241444 0.000146433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003789365 RMS 0.001006413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004122501 RMS 0.000439797 Search for a saddle point. Step number 83 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01943 -0.00075 0.00300 0.00636 0.00863 Eigenvalues --- 0.01189 0.01354 0.01477 0.01801 0.02080 Eigenvalues --- 0.02465 0.02752 0.03148 0.03214 0.03408 Eigenvalues --- 0.03804 0.04174 0.04351 0.04363 0.04644 Eigenvalues --- 0.04930 0.05156 0.05277 0.05425 0.05610 Eigenvalues --- 0.05780 0.06048 0.06196 0.06391 0.06683 Eigenvalues --- 0.06969 0.07270 0.07715 0.09293 0.09880 Eigenvalues --- 0.10148 0.10630 0.10834 0.13450 0.14283 Eigenvalues --- 0.15581 0.16562 0.17780 0.20905 0.21473 Eigenvalues --- 0.23837 0.25471 0.27323 0.28026 0.28061 Eigenvalues --- 0.28216 0.28656 0.28805 0.28939 0.29102 Eigenvalues --- 0.29216 0.29343 0.29366 0.29689 0.30088 Eigenvalues --- 0.31501 0.32205 0.36691 0.39598 0.42552 Eigenvalues --- 0.43960 0.65993 0.80295 4.49276 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52163 -0.24575 -0.21248 -0.19653 -0.18662 D4 D9 R9 D21 D19 1 -0.17437 0.17189 0.16191 0.16033 0.16013 RFO step: Lambda0=3.776397215D-08 Lambda=-8.36230007D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.04933512 RMS(Int)= 0.00382313 Iteration 2 RMS(Cart)= 0.00656094 RMS(Int)= 0.00031219 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00031214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63151 0.00009 0.00000 0.00331 0.00347 2.63498 R2 4.19098 -0.00049 0.00000 -0.03776 -0.03775 4.15323 R3 2.05389 -0.00006 0.00000 -0.00019 -0.00019 2.05371 R4 2.05450 -0.00011 0.00000 -0.00030 -0.00030 2.05420 R5 8.69255 -0.00021 0.00000 0.09455 0.09500 8.78755 R6 2.06258 0.00021 0.00000 0.00050 0.00050 2.06308 R7 2.62850 0.00218 0.00000 0.01254 0.01258 2.64108 R8 2.62957 0.00148 0.00000 0.00971 0.00956 2.63914 R9 10.35132 -0.00009 0.00000 0.25528 0.25471 10.60603 R10 2.06160 0.00010 0.00000 -0.00020 -0.00020 2.06140 R11 2.63309 -0.00085 0.00000 -0.00225 -0.00208 2.63101 R12 2.05426 -0.00004 0.00000 0.00026 0.00026 2.05451 R13 2.05370 -0.00004 0.00000 0.00018 0.00018 2.05388 R14 2.04546 -0.00024 0.00000 -0.00098 -0.00098 2.04448 R15 2.53244 -0.00412 0.00000 -0.00968 -0.00945 2.52299 R16 2.81783 0.00026 0.00000 -0.00070 -0.00063 2.81721 R17 2.04432 0.00032 0.00000 0.00120 0.00120 2.04551 R18 2.81526 0.00042 0.00000 0.00363 0.00376 2.81902 R19 2.05363 -0.00002 0.00000 0.00007 0.00007 2.05370 R20 2.05385 0.00012 0.00000 0.00073 0.00073 2.05459 R21 4.18777 -0.00030 0.00000 -0.02698 -0.02654 4.16123 R22 2.05444 0.00017 0.00000 0.00045 0.00045 2.05488 R23 2.05389 -0.00014 0.00000 -0.00091 -0.00091 2.05298 R24 2.63407 -0.00082 0.00000 -0.00217 -0.00246 2.63160 R25 2.26439 -0.00040 0.00000 0.00049 0.00049 2.26488 R26 2.63344 -0.00039 0.00000 -0.00088 -0.00113 2.63231 R27 2.26404 -0.00047 0.00000 -0.00056 -0.00056 2.26348 A1 1.80128 -0.00025 0.00000 0.00116 0.00152 1.80280 A2 2.09557 -0.00019 0.00000 -0.00366 -0.00371 2.09186 A3 2.07140 0.00034 0.00000 -0.00022 -0.00029 2.07111 A4 1.76547 0.00036 0.00000 0.00696 0.00676 1.77223 A5 1.59293 -0.00031 0.00000 0.00465 0.00458 1.59751 A6 1.99873 -0.00004 0.00000 -0.00247 -0.00248 1.99625 A7 2.63968 0.00006 0.00000 0.05114 0.05167 2.69135 A8 2.03786 0.00034 0.00000 0.01206 0.01250 2.05035 A9 2.13614 0.00017 0.00000 -0.00459 -0.00503 2.13111 A10 0.62679 -0.00028 0.00000 0.03099 0.03181 0.65860 A11 1.42735 -0.00028 0.00000 -0.03647 -0.03662 1.39073 A12 2.04857 -0.00056 0.00000 -0.01007 -0.01033 2.03824 A13 2.06968 -0.00031 0.00000 -0.00405 -0.00467 2.06502 A14 2.04902 -0.00031 0.00000 -0.00762 -0.00816 2.04086 A15 2.13553 0.00022 0.00000 -0.00770 -0.00792 2.12761 A16 0.77763 0.00028 0.00000 0.05303 0.05367 0.83130 A17 1.55638 -0.00025 0.00000 -0.03826 -0.03890 1.51749 A18 2.04625 0.00001 0.00000 0.01279 0.01344 2.05969 A19 1.79852 0.00035 0.00000 0.01388 0.01381 1.81233 A20 1.78569 -0.00037 0.00000 0.00069 0.00053 1.78621 A21 1.57867 -0.00022 0.00000 0.00273 0.00296 1.58163 A22 2.08555 0.00014 0.00000 0.00009 -0.00001 2.08554 A23 2.07986 0.00000 0.00000 -0.00439 -0.00442 2.07543 A24 1.99899 -0.00003 0.00000 -0.00508 -0.00513 1.99386 A25 1.51551 -0.00011 0.00000 0.02310 0.02344 1.53895 A26 1.51782 0.00010 0.00000 -0.01939 -0.01913 1.49869 A27 1.69864 -0.00015 0.00000 -0.00894 -0.00943 1.68921 A28 2.27143 -0.00049 0.00000 -0.00491 -0.00469 2.26674 A29 2.12942 -0.00029 0.00000 -0.00090 -0.00108 2.12834 A30 1.88234 0.00078 0.00000 0.00581 0.00577 1.88810 A31 1.59636 -0.00003 0.00000 -0.01640 -0.01706 1.57930 A32 1.83837 0.00016 0.00000 0.02506 0.02483 1.86321 A33 1.21525 -0.00034 0.00000 -0.01831 -0.01754 1.19771 A34 2.26488 0.00002 0.00000 0.00554 0.00589 2.27078 A35 1.88930 -0.00006 0.00000 -0.00425 -0.00457 1.88474 A36 2.12897 0.00004 0.00000 -0.00126 -0.00131 2.12767 A37 2.09851 -0.00030 0.00000 -0.00461 -0.00453 2.09398 A38 2.06990 0.00029 0.00000 0.00175 0.00163 2.07153 A39 1.79787 0.00008 0.00000 0.00100 0.00115 1.79901 A40 1.99886 0.00007 0.00000 0.00015 0.00015 1.99901 A41 1.76863 0.00018 0.00000 0.00276 0.00257 1.77120 A42 1.58979 -0.00036 0.00000 0.00210 0.00217 1.59196 A43 1.80306 -0.00003 0.00000 0.00997 0.00991 1.81297 A44 2.08927 0.00013 0.00000 -0.00059 -0.00072 2.08855 A45 2.08097 -0.00004 0.00000 -0.00372 -0.00363 2.07734 A46 1.78248 -0.00011 0.00000 0.00123 0.00126 1.78375 A47 1.57775 -0.00009 0.00000 -0.00113 -0.00110 1.57664 A48 1.99348 0.00001 0.00000 -0.00124 -0.00126 1.99222 A49 1.88019 -0.00019 0.00000 -0.00191 -0.00172 1.87847 A50 2.26155 0.00037 0.00000 0.00251 0.00241 2.26396 A51 2.14144 -0.00018 0.00000 -0.00061 -0.00071 2.14074 A52 1.87739 0.00012 0.00000 0.00176 0.00206 1.87945 A53 2.26301 0.00018 0.00000 0.00060 0.00046 2.26347 A54 2.14278 -0.00030 0.00000 -0.00236 -0.00251 2.14027 A55 1.89551 -0.00065 0.00000 -0.00138 -0.00152 1.89399 D1 -1.35576 -0.00014 0.00000 -0.02666 -0.02712 -1.38288 D2 -1.61532 -0.00010 0.00000 -0.00378 -0.00301 -1.61833 D3 1.14924 -0.00037 0.00000 -0.01349 -0.01351 1.13573 D4 0.58914 0.00005 0.00000 -0.01887 -0.01938 0.56977 D5 0.32958 0.00009 0.00000 0.00400 0.00473 0.33432 D6 3.09415 -0.00018 0.00000 -0.00571 -0.00576 3.08838 D7 -3.08147 0.00027 0.00000 -0.03278 -0.03335 -3.11482 D8 2.94216 0.00031 0.00000 -0.00990 -0.00924 2.93291 D9 -0.57647 0.00003 0.00000 -0.01961 -0.01974 -0.59621 D10 -0.04257 -0.00014 0.00000 -0.00096 -0.00085 -0.04342 D11 2.13210 0.00000 0.00000 0.00533 0.00534 2.13745 D12 -2.13941 -0.00013 0.00000 0.00085 0.00085 -2.13856 D13 -2.22085 0.00001 0.00000 -0.00033 -0.00025 -2.22110 D14 -0.04618 0.00016 0.00000 0.00596 0.00594 -0.04023 D15 1.96550 0.00003 0.00000 0.00148 0.00145 1.96695 D16 2.04987 0.00008 0.00000 0.00031 0.00040 2.05027 D17 -2.05864 0.00022 0.00000 0.00661 0.00659 -2.05204 D18 -0.04696 0.00010 0.00000 0.00213 0.00210 -0.04486 D19 -2.11214 0.00015 0.00000 -0.04063 -0.04080 -2.15294 D20 0.16563 -0.00034 0.00000 -0.04599 -0.04621 0.11941 D21 2.04391 0.00046 0.00000 -0.04229 -0.04226 2.00165 D22 -1.71074 0.00018 0.00000 -0.09793 -0.09723 -1.80796 D23 0.56702 -0.00031 0.00000 -0.10329 -0.10263 0.46439 D24 2.44531 0.00048 0.00000 -0.09959 -0.09868 2.34663 D25 1.56136 0.00029 0.00000 -0.04629 -0.04638 1.51498 D26 -2.44406 -0.00020 0.00000 -0.05166 -0.05179 -2.49585 D27 -0.56578 0.00060 0.00000 -0.04796 -0.04783 -0.61361 D28 -1.10579 0.00001 0.00000 0.01158 0.01169 -1.09410 D29 -3.07019 0.00010 0.00000 0.00319 0.00333 -3.06686 D30 0.60602 -0.00012 0.00000 0.01502 0.01512 0.62114 D31 1.74266 -0.00006 0.00000 0.04349 0.04380 1.78646 D32 -0.22175 0.00003 0.00000 0.03510 0.03543 -0.18631 D33 -2.82872 -0.00019 0.00000 0.04693 0.04723 -2.78149 D34 1.65660 -0.00008 0.00000 0.00631 0.00589 1.66249 D35 -0.30781 0.00001 0.00000 -0.00208 -0.00247 -0.31027 D36 -2.91478 -0.00021 0.00000 0.00975 0.00933 -2.90545 D37 0.78920 -0.00043 0.00000 -0.05756 -0.05806 0.73114 D38 -1.17416 -0.00029 0.00000 -0.06829 -0.06857 -1.24273 D39 2.49904 -0.00049 0.00000 -0.04741 -0.04773 2.45130 D40 1.67638 -0.00027 0.00000 0.00095 0.00080 1.67718 D41 -0.28698 -0.00013 0.00000 -0.00979 -0.00972 -0.29669 D42 -2.89697 -0.00032 0.00000 0.01109 0.01112 -2.88584 D43 -1.11343 0.00001 0.00000 0.00659 0.00647 -1.10696 D44 -3.07678 0.00015 0.00000 -0.00414 -0.00404 -3.08083 D45 0.59641 -0.00005 0.00000 0.01674 0.01680 0.61321 D46 -1.96388 -0.00012 0.00000 -0.00946 -0.00964 -1.97351 D47 0.34182 -0.00006 0.00000 -0.00287 -0.00311 0.33872 D48 2.41786 -0.00011 0.00000 -0.01303 -0.01350 2.40437 D49 2.55368 -0.00005 0.00000 -0.02085 -0.02119 2.53250 D50 -1.42380 0.00001 0.00000 -0.01426 -0.01465 -1.43846 D51 0.65224 -0.00003 0.00000 -0.02442 -0.02505 0.62719 D52 0.25253 -0.00014 0.00000 -0.04601 -0.04579 0.20674 D53 2.55823 -0.00008 0.00000 -0.03943 -0.03926 2.51896 D54 -1.64891 -0.00012 0.00000 -0.04958 -0.04965 -1.69857 D55 3.10525 -0.00024 0.00000 -0.00842 -0.00842 3.09683 D56 -0.56208 -0.00010 0.00000 -0.01401 -0.01406 -0.57613 D57 1.15743 -0.00038 0.00000 -0.01039 -0.01029 1.14713 D58 0.94331 0.00024 0.00000 0.02862 0.02846 0.97176 D59 -2.72402 0.00038 0.00000 0.02303 0.02282 -2.70120 D60 -1.00452 0.00010 0.00000 0.02665 0.02658 -0.97793 D61 0.31492 0.00010 0.00000 0.00108 0.00145 0.31637 D62 2.93078 0.00024 0.00000 -0.00452 -0.00418 2.92660 D63 -1.63291 -0.00005 0.00000 -0.00089 -0.00042 -1.63332 D64 0.48571 0.00022 0.00000 0.00420 0.00294 0.48866 D65 -1.45912 0.00002 0.00000 -0.01672 -0.01721 -1.47633 D66 1.69014 -0.00014 0.00000 -0.02037 -0.02100 1.66914 D67 1.93914 0.00023 0.00000 0.01880 0.01821 1.95734 D68 -0.00569 0.00003 0.00000 -0.00212 -0.00195 -0.00765 D69 -3.13962 -0.00013 0.00000 -0.00577 -0.00574 3.13783 D70 -1.20241 0.00035 0.00000 0.01984 0.01915 -1.18326 D71 3.13595 0.00015 0.00000 -0.00108 -0.00101 3.13494 D72 0.00202 -0.00001 0.00000 -0.00472 -0.00479 -0.00277 D73 -1.56303 -0.00010 0.00000 0.02725 0.02725 -1.53578 D74 1.57617 -0.00019 0.00000 0.02235 0.02236 1.59853 D75 3.13471 0.00017 0.00000 0.00555 0.00550 3.14021 D76 -0.00927 0.00007 0.00000 0.00065 0.00061 -0.00867 D77 -0.00693 0.00006 0.00000 0.00460 0.00465 -0.00228 D78 3.13227 -0.00003 0.00000 -0.00030 -0.00025 3.13203 D79 1.48046 -0.00018 0.00000 -0.02015 -0.02048 1.45998 D80 -1.65777 -0.00013 0.00000 -0.02261 -0.02288 -1.68065 D81 0.00353 -0.00004 0.00000 0.00333 0.00341 0.00694 D82 -3.13470 0.00000 0.00000 0.00087 0.00101 -3.13369 D83 -3.13112 -0.00019 0.00000 -0.00001 -0.00004 -3.13115 D84 0.01384 -0.00015 0.00000 -0.00247 -0.00244 0.01140 D85 -0.04674 -0.00009 0.00000 -0.00556 -0.00537 -0.05211 D86 2.13262 -0.00001 0.00000 -0.00142 -0.00133 2.13129 D87 -2.14513 -0.00003 0.00000 -0.00284 -0.00275 -2.14789 D88 -2.22821 0.00013 0.00000 -0.00205 -0.00193 -2.23014 D89 -0.04885 0.00021 0.00000 0.00209 0.00212 -0.04674 D90 1.95658 0.00019 0.00000 0.00067 0.00069 1.95727 D91 2.04273 0.00012 0.00000 -0.00301 -0.00289 2.03984 D92 -2.06110 0.00020 0.00000 0.00113 0.00115 -2.05995 D93 -0.05567 0.00018 0.00000 -0.00028 -0.00027 -0.05594 D94 0.00913 -0.00009 0.00000 -0.00248 -0.00244 0.00669 D95 -3.13027 -0.00001 0.00000 0.00201 0.00202 -3.12825 D96 -0.00792 0.00008 0.00000 -0.00034 -0.00041 -0.00833 D97 3.13059 0.00005 0.00000 0.00191 0.00179 3.13239 Item Value Threshold Converged? Maximum Force 0.004123 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.197143 0.001800 NO RMS Displacement 0.052806 0.001200 NO Predicted change in Energy=-2.190315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145837 -1.268204 0.532231 2 6 0 -0.796229 -1.278808 0.181931 3 6 0 -1.166107 1.320883 1.297611 4 6 0 -2.439773 0.750428 1.350179 5 1 0 -2.906359 -1.301395 -0.243388 6 1 0 -2.444038 -1.724350 1.472793 7 1 0 -3.229711 1.145347 0.716108 8 1 0 -2.789533 0.331472 2.290086 9 6 0 2.825024 -0.287325 -2.561709 10 1 0 3.042169 -1.346528 -2.599491 11 6 0 1.960797 0.435347 -3.278208 12 1 0 1.282750 0.132089 -4.065581 13 1 0 -0.938751 1.943020 0.430892 14 1 0 -0.539463 -1.001293 -0.842246 15 6 0 -0.100297 0.810402 2.033734 16 1 0 0.887536 1.253107 1.937482 17 1 0 -0.302525 0.364410 3.004448 18 6 0 0.219643 -1.174754 1.136111 19 1 0 1.256641 -1.116919 0.814047 20 1 0 0.081166 -1.642944 2.106607 21 6 0 3.520602 0.627071 -1.611689 22 6 0 2.054989 1.852232 -2.821126 23 8 0 3.018643 1.909727 -1.816936 24 8 0 4.358512 0.384367 -0.789826 25 8 0 1.451925 2.817788 -3.193550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394369 0.000000 3 C 2.872116 2.853059 0.000000 4 C 2.197797 2.860741 1.396570 0.000000 5 H 1.086775 2.152686 3.504212 2.639533 0.000000 6 H 1.087037 2.140118 3.307151 2.477817 1.826995 7 H 2.652136 3.476163 2.151144 1.087202 2.647969 8 H 2.462390 3.318219 2.144634 1.086868 3.016355 9 C 5.936670 4.650170 5.780122 6.640624 6.265118 10 H 6.060465 4.740696 6.325510 7.074518 6.398301 11 C 5.855423 4.744690 5.612470 6.394236 5.992964 12 H 5.903889 4.934992 6.014479 6.600755 5.849160 13 H 3.432096 3.234574 1.090847 2.126130 3.853876 14 H 2.130931 1.091734 3.219344 3.389164 2.459856 15 C 3.280145 2.877203 1.392271 2.438030 4.185565 16 H 4.187254 3.511071 2.152087 3.415933 5.067081 17 H 3.489281 3.303106 2.138669 2.730100 4.483670 18 C 2.443133 1.397599 2.859124 3.290082 3.419202 19 H 3.417479 2.154078 3.470795 4.175871 4.299159 20 H 2.752931 2.146344 3.315786 3.557463 3.816338 21 C 6.347991 5.048216 5.559734 6.656872 6.848142 22 C 6.215229 5.191456 5.255643 6.230300 6.419118 23 O 6.503052 5.358682 5.249692 6.416299 6.920477 24 O 6.839985 5.502892 5.979621 7.136547 7.477884 25 O 6.597020 5.764562 5.409745 6.329673 6.683245 6 7 8 9 10 6 H 0.000000 7 H 3.070019 0.000000 8 H 2.239138 1.825803 0.000000 9 C 6.790086 7.032528 7.446212 0.000000 10 H 6.842859 7.519250 7.793100 1.081892 0.000000 11 C 6.829266 6.587870 7.319995 1.335108 2.192054 12 H 6.928846 6.652334 7.551010 2.194573 2.726039 13 H 4.098908 2.442565 3.078812 5.300576 5.987660 14 H 3.083768 3.778091 4.080513 3.845267 4.004396 15 C 3.497534 3.411972 2.743552 5.557032 5.999518 16 H 4.492279 4.295939 3.807175 5.135125 5.655499 17 H 3.360798 3.796680 2.587780 6.417821 6.746734 18 C 2.740549 4.178195 3.557459 4.609709 4.685177 19 H 3.807616 5.025415 4.544013 3.813631 3.859154 20 H 2.604803 4.546423 3.488968 5.582082 5.568012 21 C 7.114783 7.159188 7.424893 1.490801 2.258261 22 C 7.174324 6.398419 7.204623 2.288658 3.354953 23 O 7.339599 6.785463 7.286523 2.327920 3.349051 24 O 7.472672 7.773549 7.783522 2.437689 2.829071 25 O 7.588432 6.324571 7.364917 3.453454 4.497033 11 12 13 14 15 11 C 0.000000 12 H 1.082438 0.000000 13 H 4.943468 5.332242 0.000000 14 H 3.774804 3.872326 3.232536 0.000000 15 C 5.710123 6.290832 2.134228 3.427297 0.000000 16 H 5.387396 6.119611 2.465992 3.852990 1.086769 17 H 6.678280 7.249302 3.085447 4.088806 1.087240 18 C 5.011013 5.467690 3.399959 2.126082 2.202029 19 H 4.433048 5.037010 3.785469 2.445948 2.653957 20 H 6.070299 6.533793 4.087467 3.081011 2.461128 21 C 2.290640 3.357764 5.078354 4.441592 5.141364 22 C 1.491763 2.259184 4.421125 4.334715 5.412978 23 O 2.329838 3.351078 4.551352 4.699380 5.075821 24 O 3.455963 4.500503 5.655135 5.090477 5.294807 25 O 2.437650 2.828787 4.429123 4.907100 5.810635 16 17 18 19 20 16 H 0.000000 17 H 1.828782 0.000000 18 C 2.642496 2.476361 0.000000 19 H 2.648654 3.069722 1.087398 0.000000 20 H 3.010971 2.232220 1.086389 1.824598 0.000000 21 C 4.463358 5.999501 4.657608 3.748495 5.550533 22 C 4.936218 6.458235 5.309507 4.761061 6.355689 23 O 4.366740 6.055072 5.105772 4.380332 6.053464 24 O 4.498955 6.010173 4.823933 3.801036 5.549325 25 O 5.393908 6.892919 6.017048 5.619687 7.061782 21 22 23 24 25 21 C 0.000000 22 C 2.260924 0.000000 23 O 1.392585 1.392958 0.000000 24 O 1.198523 3.403972 2.275286 0.000000 25 O 3.403078 1.197782 2.274696 4.488616 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.441779 0.065711 -1.445292 2 6 0 -2.212080 -0.567607 -1.269191 3 6 0 -2.595660 0.821183 1.193343 4 6 0 -3.714736 1.171047 0.434612 5 1 0 -3.541002 0.859671 -2.180727 6 1 0 -4.351272 -0.505006 -1.275724 7 1 0 -3.827318 2.195262 0.087744 8 1 0 -4.654230 0.655282 0.615225 9 6 0 2.434126 -0.741406 -1.187702 10 1 0 2.382292 -1.544487 -1.910795 11 6 0 2.390530 0.580238 -1.371744 12 1 0 2.299794 1.154515 -2.284785 13 1 0 -1.747798 1.507085 1.168547 14 1 0 -1.322207 -0.049733 -1.632253 15 6 0 -2.364796 -0.489309 1.602889 16 1 0 -1.462442 -0.734097 2.156877 17 1 0 -3.218484 -1.124107 1.827253 18 6 0 -2.015399 -1.550117 -0.294884 19 1 0 -1.022913 -1.968382 -0.145018 20 1 0 -2.826000 -2.236800 -0.067655 21 6 0 2.574975 -1.003213 0.273156 22 6 0 2.497456 1.235172 -0.035710 23 8 0 2.613402 0.229078 0.920670 24 8 0 2.641632 -2.045264 0.861498 25 8 0 2.491937 2.398761 0.248388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655586 0.3436433 0.3230256 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 715.2140425486 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999638 -0.026624 0.003011 -0.002266 Ang= -3.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832936200 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001277 0.000638595 -0.000865471 2 6 0.002747988 -0.000168874 0.002855765 3 6 -0.003309863 -0.000099267 0.001207838 4 6 0.000935156 0.000540940 0.000217222 5 1 -0.000023336 -0.000102916 -0.000201546 6 1 -0.000075595 0.000420781 0.000091751 7 1 0.000041862 -0.000021211 -0.000000456 8 1 0.000232985 -0.000427819 -0.000066533 9 6 0.000537626 -0.000891068 0.000170103 10 1 0.000047608 -0.000259902 -0.000156724 11 6 -0.000214336 0.001327175 -0.000136470 12 1 0.000021487 -0.000309846 0.000373236 13 1 0.001260609 -0.000524009 -0.000039222 14 1 -0.000799899 0.000162491 -0.000066717 15 6 0.000316226 0.000735215 -0.001039983 16 1 0.000048719 0.000163387 0.000042388 17 1 0.000193183 -0.000245461 -0.000381836 18 6 -0.002015062 -0.001032064 -0.002215730 19 1 0.000029409 -0.000009496 0.000038218 20 1 -0.000232459 0.000135259 0.000253515 21 6 0.000479340 -0.000274581 0.001531238 22 6 -0.000548721 0.000596419 -0.000820856 23 8 -0.000121502 -0.000374874 0.000066333 24 8 -0.000472262 -0.000014396 -0.000734276 25 8 -0.000080438 0.000035523 -0.000121785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003309863 RMS 0.000855722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985833 RMS 0.000361455 Search for a saddle point. Step number 84 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01930 -0.00057 0.00301 0.00635 0.00860 Eigenvalues --- 0.01180 0.01359 0.01495 0.01805 0.02074 Eigenvalues --- 0.02466 0.02741 0.03135 0.03224 0.03416 Eigenvalues --- 0.03798 0.04158 0.04358 0.04377 0.04634 Eigenvalues --- 0.04928 0.05142 0.05276 0.05434 0.05567 Eigenvalues --- 0.05762 0.06027 0.06171 0.06385 0.06690 Eigenvalues --- 0.06955 0.07276 0.07715 0.09291 0.09866 Eigenvalues --- 0.10147 0.10633 0.10825 0.13428 0.14243 Eigenvalues --- 0.15491 0.16522 0.17768 0.20882 0.21465 Eigenvalues --- 0.23828 0.25472 0.27318 0.28030 0.28076 Eigenvalues --- 0.28217 0.28628 0.28800 0.28936 0.29103 Eigenvalues --- 0.29221 0.29343 0.29365 0.29692 0.30095 Eigenvalues --- 0.31509 0.32203 0.36727 0.39607 0.42542 Eigenvalues --- 0.43946 0.65993 0.80294 4.48574 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52581 -0.24626 -0.20649 -0.19098 -0.18676 D4 D9 D19 D21 D20 1 -0.17379 0.17350 0.16682 0.16674 0.16654 RFO step: Lambda0=9.759361725D-06 Lambda=-6.26610012D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04484593 RMS(Int)= 0.00335217 Iteration 2 RMS(Cart)= 0.00568940 RMS(Int)= 0.00032458 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00032456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00090 0.00000 0.00045 0.00069 2.63567 R2 4.15323 -0.00030 0.00000 -0.02317 -0.02331 4.12992 R3 2.05371 0.00016 0.00000 0.00042 0.00042 2.05413 R4 2.05420 -0.00008 0.00000 0.00033 0.00033 2.05453 R5 8.78755 -0.00044 0.00000 0.12170 0.12211 8.90966 R6 2.06308 -0.00008 0.00000 -0.00041 -0.00041 2.06267 R7 2.64108 -0.00299 0.00000 -0.01209 -0.01212 2.62896 R8 2.63914 -0.00148 0.00000 -0.00694 -0.00725 2.63189 R9 10.60603 0.00004 0.00000 0.24836 0.24800 10.85403 R10 2.06140 0.00000 0.00000 0.00051 0.00051 2.06192 R11 2.63101 -0.00037 0.00000 0.00351 0.00364 2.63465 R12 2.05451 -0.00004 0.00000 0.00039 0.00039 2.05490 R13 2.05388 0.00003 0.00000 0.00009 0.00009 2.05397 R14 2.04448 0.00027 0.00000 0.00114 0.00114 2.04562 R15 2.52299 0.00104 0.00000 0.00474 0.00502 2.52801 R16 2.81721 0.00001 0.00000 0.00128 0.00139 2.81860 R17 2.04551 -0.00020 0.00000 -0.00102 -0.00102 2.04449 R18 2.81902 -0.00011 0.00000 -0.00310 -0.00300 2.81602 R19 2.05370 0.00011 0.00000 0.00024 0.00024 2.05394 R20 2.05459 -0.00028 0.00000 -0.00048 -0.00048 2.05410 R21 4.16123 0.00038 0.00000 -0.02096 -0.02073 4.14050 R22 2.05488 0.00002 0.00000 0.00017 0.00017 2.05505 R23 2.05298 0.00020 0.00000 0.00093 0.00093 2.05391 R24 2.63160 0.00039 0.00000 0.00127 0.00099 2.63260 R25 2.26488 -0.00083 0.00000 -0.00191 -0.00191 2.26297 R26 2.63231 0.00051 0.00000 0.00227 0.00199 2.63429 R27 2.26348 0.00011 0.00000 -0.00021 -0.00021 2.26327 A1 1.80280 0.00053 0.00000 0.00941 0.00979 1.81259 A2 2.09186 0.00000 0.00000 -0.00064 -0.00074 2.09112 A3 2.07111 -0.00009 0.00000 -0.00258 -0.00260 2.06851 A4 1.77223 -0.00018 0.00000 0.00099 0.00070 1.77292 A5 1.59751 -0.00037 0.00000 -0.00232 -0.00232 1.59519 A6 1.99625 0.00008 0.00000 -0.00135 -0.00133 1.99492 A7 2.69135 -0.00034 0.00000 0.04545 0.04595 2.73730 A8 2.05035 -0.00082 0.00000 -0.01039 -0.00996 2.04039 A9 2.13111 0.00046 0.00000 -0.00050 -0.00077 2.13034 A10 0.65860 0.00049 0.00000 0.04939 0.05014 0.70874 A11 1.39073 -0.00015 0.00000 -0.03458 -0.03501 1.35571 A12 2.03824 0.00033 0.00000 0.00848 0.00796 2.04619 A13 2.06502 0.00020 0.00000 0.01251 0.01199 2.07701 A14 2.04086 0.00042 0.00000 0.00658 0.00593 2.04679 A15 2.12761 0.00033 0.00000 0.00396 0.00405 2.13166 A16 0.83130 -0.00029 0.00000 0.02912 0.02948 0.86078 A17 1.51749 -0.00058 0.00000 -0.05181 -0.05197 1.46552 A18 2.05969 -0.00088 0.00000 -0.01597 -0.01556 2.04413 A19 1.81233 -0.00040 0.00000 -0.00223 -0.00262 1.80971 A20 1.78621 0.00027 0.00000 0.00577 0.00568 1.79189 A21 1.58163 -0.00014 0.00000 0.00345 0.00384 1.58548 A22 2.08554 -0.00011 0.00000 -0.00290 -0.00281 2.08272 A23 2.07543 0.00023 0.00000 -0.00068 -0.00066 2.07477 A24 1.99386 0.00004 0.00000 0.00015 0.00008 1.99394 A25 1.53895 0.00016 0.00000 0.02342 0.02348 1.56243 A26 1.49869 0.00004 0.00000 -0.01689 -0.01684 1.48186 A27 1.68921 -0.00039 0.00000 -0.01854 -0.01867 1.67054 A28 2.26674 0.00006 0.00000 0.00558 0.00585 2.27260 A29 2.12834 0.00006 0.00000 -0.00098 -0.00108 2.12726 A30 1.88810 -0.00012 0.00000 -0.00461 -0.00482 1.88329 A31 1.57930 0.00013 0.00000 -0.00455 -0.00500 1.57430 A32 1.86321 -0.00003 0.00000 0.01431 0.01439 1.87760 A33 1.19771 0.00000 0.00000 -0.01434 -0.01401 1.18370 A34 2.27078 -0.00032 0.00000 -0.00448 -0.00423 2.26655 A35 1.88474 0.00034 0.00000 0.00469 0.00452 1.88926 A36 2.12767 -0.00002 0.00000 -0.00020 -0.00029 2.12738 A37 2.09398 0.00009 0.00000 0.00031 0.00042 2.09440 A38 2.07153 -0.00006 0.00000 -0.00092 -0.00105 2.07048 A39 1.79901 0.00015 0.00000 0.00542 0.00544 1.80445 A40 1.99901 0.00001 0.00000 -0.00293 -0.00294 1.99607 A41 1.77120 0.00008 0.00000 0.00031 0.00008 1.77128 A42 1.59196 -0.00033 0.00000 0.00073 0.00095 1.59291 A43 1.81297 -0.00019 0.00000 0.00126 0.00105 1.81402 A44 2.08855 -0.00010 0.00000 0.00002 -0.00006 2.08849 A45 2.07734 0.00016 0.00000 0.00035 0.00048 2.07782 A46 1.78375 0.00018 0.00000 0.00275 0.00272 1.78646 A47 1.57664 -0.00012 0.00000 -0.00036 -0.00015 1.57649 A48 1.99222 0.00003 0.00000 -0.00241 -0.00244 1.98979 A49 1.87847 -0.00027 0.00000 0.00136 0.00162 1.88009 A50 2.26396 -0.00010 0.00000 -0.00138 -0.00152 2.26244 A51 2.14074 0.00038 0.00000 0.00005 -0.00009 2.14065 A52 1.87945 -0.00053 0.00000 -0.00245 -0.00221 1.87724 A53 2.26347 0.00015 0.00000 0.00091 0.00079 2.26425 A54 2.14027 0.00038 0.00000 0.00154 0.00142 2.14169 A55 1.89399 0.00058 0.00000 0.00099 0.00085 1.89484 D1 -1.38288 0.00001 0.00000 -0.02807 -0.02862 -1.41150 D2 -1.61833 0.00000 0.00000 -0.00344 -0.00234 -1.62067 D3 1.13573 -0.00003 0.00000 -0.00872 -0.00867 1.12706 D4 0.56977 0.00016 0.00000 -0.02043 -0.02109 0.54868 D5 0.33432 0.00016 0.00000 0.00420 0.00519 0.33951 D6 3.08838 0.00013 0.00000 -0.00107 -0.00115 3.08724 D7 -3.11482 0.00017 0.00000 -0.03004 -0.03079 3.13758 D8 2.93291 0.00016 0.00000 -0.00541 -0.00451 2.92841 D9 -0.59621 0.00013 0.00000 -0.01069 -0.01084 -0.60705 D10 -0.04342 0.00034 0.00000 0.00660 0.00663 -0.03680 D11 2.13745 0.00017 0.00000 0.00499 0.00490 2.14234 D12 -2.13856 0.00021 0.00000 0.00665 0.00661 -2.13195 D13 -2.22110 0.00020 0.00000 0.00300 0.00306 -2.21804 D14 -0.04023 0.00002 0.00000 0.00139 0.00133 -0.03890 D15 1.96695 0.00006 0.00000 0.00305 0.00304 1.96999 D16 2.05027 0.00023 0.00000 0.00482 0.00489 2.05516 D17 -2.05204 0.00006 0.00000 0.00320 0.00316 -2.04888 D18 -0.04486 0.00010 0.00000 0.00486 0.00487 -0.03999 D19 -2.15294 0.00014 0.00000 -0.02262 -0.02291 -2.17585 D20 0.11941 0.00017 0.00000 -0.01811 -0.01829 0.10112 D21 2.00165 0.00007 0.00000 -0.02377 -0.02372 1.97794 D22 -1.80796 0.00007 0.00000 -0.08051 -0.07940 -1.88737 D23 0.46439 0.00011 0.00000 -0.07599 -0.07479 0.38960 D24 2.34663 0.00001 0.00000 -0.08166 -0.08022 2.26641 D25 1.51498 0.00002 0.00000 -0.03443 -0.03486 1.48012 D26 -2.49585 0.00005 0.00000 -0.02992 -0.03025 -2.52610 D27 -0.61361 -0.00005 0.00000 -0.03559 -0.03567 -0.64929 D28 -1.09410 0.00026 0.00000 0.00534 0.00541 -1.08869 D29 -3.06686 0.00023 0.00000 0.00095 0.00126 -3.06561 D30 0.62114 0.00005 0.00000 0.00577 0.00602 0.62716 D31 1.78646 0.00005 0.00000 0.03597 0.03606 1.82252 D32 -0.18631 0.00002 0.00000 0.03158 0.03190 -0.15441 D33 -2.78149 -0.00016 0.00000 0.03640 0.03667 -2.74482 D34 1.66249 -0.00001 0.00000 -0.00383 -0.00468 1.65781 D35 -0.31027 -0.00004 0.00000 -0.00821 -0.00884 -0.31911 D36 -2.90545 -0.00022 0.00000 -0.00339 -0.00408 -2.90953 D37 0.73114 0.00003 0.00000 -0.05203 -0.05270 0.67844 D38 -1.24273 0.00004 0.00000 -0.05619 -0.05653 -1.29926 D39 2.45130 -0.00029 0.00000 -0.04949 -0.04991 2.40139 D40 1.67718 -0.00013 0.00000 -0.01330 -0.01357 1.66361 D41 -0.29669 -0.00013 0.00000 -0.01746 -0.01739 -0.31408 D42 -2.88584 -0.00046 0.00000 -0.01075 -0.01077 -2.89662 D43 -1.10696 0.00044 0.00000 0.00692 0.00675 -1.10021 D44 -3.08083 0.00044 0.00000 0.00276 0.00292 -3.07790 D45 0.61321 0.00011 0.00000 0.00947 0.00954 0.62275 D46 -1.97351 0.00024 0.00000 0.00823 0.00808 -1.96544 D47 0.33872 -0.00006 0.00000 0.00560 0.00554 0.34426 D48 2.40437 -0.00008 0.00000 -0.00054 -0.00082 2.40355 D49 2.53250 -0.00007 0.00000 -0.00122 -0.00156 2.53094 D50 -1.43846 -0.00037 0.00000 -0.00385 -0.00410 -1.44256 D51 0.62719 -0.00039 0.00000 -0.00998 -0.01046 0.61673 D52 0.20674 0.00034 0.00000 -0.01533 -0.01542 0.19132 D53 2.51896 0.00004 0.00000 -0.01796 -0.01795 2.50101 D54 -1.69857 0.00002 0.00000 -0.02409 -0.02432 -1.72288 D55 3.09683 -0.00005 0.00000 -0.00632 -0.00632 3.09051 D56 -0.57613 0.00003 0.00000 -0.01449 -0.01450 -0.59063 D57 1.14713 -0.00030 0.00000 -0.01072 -0.01051 1.13663 D58 0.97176 0.00000 0.00000 0.01334 0.01346 0.98522 D59 -2.70120 0.00008 0.00000 0.00516 0.00528 -2.69592 D60 -0.97793 -0.00025 0.00000 0.00893 0.00927 -0.96866 D61 0.31637 0.00027 0.00000 0.00965 0.00978 0.32615 D62 2.92660 0.00035 0.00000 0.00148 0.00160 2.92820 D63 -1.63332 0.00002 0.00000 0.00525 0.00559 -1.62773 D64 0.48866 -0.00020 0.00000 -0.00665 -0.00690 0.48176 D65 -1.47633 -0.00017 0.00000 -0.02029 -0.02029 -1.49663 D66 1.66914 -0.00020 0.00000 -0.02400 -0.02411 1.64503 D67 1.95734 0.00003 0.00000 0.00889 0.00872 1.96606 D68 -0.00765 0.00006 0.00000 -0.00474 -0.00467 -0.01232 D69 3.13783 0.00004 0.00000 -0.00845 -0.00849 3.12934 D70 -1.18326 0.00019 0.00000 0.01814 0.01789 -1.16536 D71 3.13494 0.00022 0.00000 0.00451 0.00450 3.13944 D72 -0.00277 0.00020 0.00000 0.00080 0.00068 -0.00209 D73 -1.53578 -0.00005 0.00000 0.02215 0.02207 -1.51371 D74 1.59853 0.00008 0.00000 0.02777 0.02770 1.62623 D75 3.14021 0.00000 0.00000 0.00614 0.00610 -3.13688 D76 -0.00867 0.00013 0.00000 0.01176 0.01173 0.00306 D77 -0.00228 -0.00015 0.00000 -0.00222 -0.00215 -0.00443 D78 3.13203 -0.00002 0.00000 0.00340 0.00348 3.13551 D79 1.45998 -0.00019 0.00000 -0.01168 -0.01205 1.44794 D80 -1.68065 -0.00003 0.00000 -0.00937 -0.00969 -1.69034 D81 0.00694 -0.00019 0.00000 0.00087 0.00099 0.00793 D82 -3.13369 -0.00003 0.00000 0.00318 0.00334 -3.13035 D83 -3.13115 -0.00021 0.00000 -0.00246 -0.00245 -3.13361 D84 0.01140 -0.00005 0.00000 -0.00015 -0.00010 0.01130 D85 -0.05211 0.00034 0.00000 0.01129 0.01153 -0.04058 D86 2.13129 0.00022 0.00000 0.01312 0.01317 2.14446 D87 -2.14789 0.00023 0.00000 0.01084 0.01091 -2.13697 D88 -2.23014 0.00014 0.00000 0.00860 0.00879 -2.22135 D89 -0.04674 0.00002 0.00000 0.01042 0.01043 -0.03631 D90 1.95727 0.00004 0.00000 0.00815 0.00818 1.96544 D91 2.03984 0.00020 0.00000 0.01139 0.01158 2.05141 D92 -2.05995 0.00008 0.00000 0.01322 0.01321 -2.04673 D93 -0.05594 0.00010 0.00000 0.01095 0.01096 -0.04498 D94 0.00669 0.00003 0.00000 0.00275 0.00276 0.00945 D95 -3.12825 -0.00009 0.00000 -0.00237 -0.00238 -3.13063 D96 -0.00833 0.00009 0.00000 -0.00227 -0.00234 -0.01066 D97 3.13239 -0.00006 0.00000 -0.00438 -0.00449 3.12790 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.197996 0.001800 NO RMS Displacement 0.047957 0.001200 NO Predicted change in Energy=-1.585825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171648 -1.245667 0.542727 2 6 0 -0.830441 -1.242045 0.160052 3 6 0 -1.209391 1.319524 1.349210 4 6 0 -2.470752 0.733341 1.420395 5 1 0 -2.949978 -1.267914 -0.215740 6 1 0 -2.443506 -1.730439 1.477134 7 1 0 -3.281723 1.139995 0.820884 8 1 0 -2.789787 0.286689 2.358533 9 6 0 2.895621 -0.298693 -2.570472 10 1 0 3.135510 -1.354051 -2.592094 11 6 0 2.027880 0.405000 -3.306309 12 1 0 1.371020 0.080759 -4.102489 13 1 0 -1.003059 1.959049 0.489574 14 1 0 -0.609941 -0.936976 -0.864506 15 6 0 -0.111072 0.801291 2.033986 16 1 0 0.867934 1.258479 1.916218 17 1 0 -0.273967 0.333158 3.001381 18 6 0 0.201978 -1.150071 1.087977 19 1 0 1.230867 -1.079096 0.743044 20 1 0 0.091374 -1.641639 2.051013 21 6 0 3.549125 0.638269 -1.611450 22 6 0 2.078160 1.824679 -2.856197 23 8 0 3.022420 1.908603 -1.834146 24 8 0 4.377886 0.420000 -0.775057 25 8 0 1.457264 2.772921 -3.243159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394736 0.000000 3 C 2.855969 2.849445 0.000000 4 C 2.185460 2.860286 1.392735 0.000000 5 H 1.086998 2.152748 3.489061 2.628995 0.000000 6 H 1.087210 2.138974 3.292670 2.464584 1.826545 7 H 2.645944 3.481322 2.146141 1.087407 2.642474 8 H 2.455068 3.318039 2.140826 1.086915 3.011533 9 C 6.022125 4.714787 5.902005 6.766837 6.376142 10 H 6.164801 4.828625 6.446707 7.203294 6.533578 11 C 5.930920 4.785229 5.743703 6.533546 6.093384 12 H 5.990654 4.976494 6.157441 6.759240 5.966302 13 H 3.411544 3.222637 1.091119 2.126714 3.834221 14 H 2.124741 1.091516 3.217402 3.387234 2.450753 15 C 3.264944 2.864323 1.394198 2.439099 4.171602 16 H 4.170885 3.495886 2.154183 3.415909 5.050184 17 H 3.484086 3.296070 2.139533 2.735969 4.480439 18 C 2.437322 1.391185 2.856414 3.286523 3.412974 19 H 3.412474 2.148353 3.475006 4.176807 4.293527 20 H 2.748270 2.141297 3.309533 3.550029 3.811517 21 C 6.396635 5.084722 5.645626 6.740923 6.915192 22 C 6.248246 5.192544 5.361773 6.338206 6.466708 23 O 6.525128 5.361712 5.328132 6.492166 6.955504 24 O 6.885303 5.546485 6.044776 7.198753 7.540522 25 O 6.606890 5.738937 5.505748 6.429459 6.702044 6 7 8 9 10 6 H 0.000000 7 H 3.061481 0.000000 8 H 2.228358 1.826061 0.000000 9 C 6.851225 7.192406 7.547293 0.000000 10 H 6.915612 7.684371 7.893660 1.082494 0.000000 11 C 6.887286 6.765044 7.437361 1.337765 2.198001 12 H 6.997373 6.856354 7.687621 2.194418 2.730091 13 H 4.081970 2.443957 3.079317 5.446191 6.131970 14 H 3.078120 3.780578 4.078856 3.950531 4.145710 15 C 3.487117 3.411651 2.746937 5.608138 6.048670 16 H 4.482416 4.293419 3.810373 5.163980 5.682613 17 H 3.359860 3.801598 2.597068 6.441356 6.764478 18 C 2.736212 4.177549 3.553766 4.622208 4.710641 19 H 3.803176 5.029303 4.543218 3.789437 3.850508 20 H 2.600546 4.541860 3.480533 5.570048 5.559488 21 C 7.145750 7.268319 7.487735 1.491539 2.258778 22 C 7.201532 6.535905 7.297652 2.293162 3.360366 23 O 7.354151 6.883470 7.347851 2.330324 3.351445 24 O 7.498542 7.857164 7.823854 2.436626 2.827079 25 O 7.601146 6.452975 7.456390 3.457773 4.502476 11 12 13 14 15 11 C 0.000000 12 H 1.081897 0.000000 13 H 5.100038 5.500115 0.000000 14 H 3.836847 3.929952 3.221031 0.000000 15 C 5.766360 6.353903 2.126324 3.416387 0.000000 16 H 5.417443 6.153451 2.454940 3.838824 1.086896 17 H 6.714954 7.296208 3.079654 4.083038 1.086985 18 C 5.006187 5.461002 3.387747 2.125279 2.191061 19 H 4.385776 4.984386 3.779550 2.448058 2.646353 20 H 6.053072 6.516881 4.074413 3.080364 2.451364 21 C 2.289356 3.355628 5.184703 4.509673 5.168445 22 C 1.490173 2.257110 4.550400 4.338139 5.454718 23 O 2.327487 3.348659 4.648301 4.715036 5.099741 24 O 3.453982 4.497570 5.737817 5.169894 5.309129 25 O 2.436522 2.827299 4.544103 4.867716 5.847671 16 17 18 19 20 16 H 0.000000 17 H 1.826947 0.000000 18 C 2.632602 2.467307 0.000000 19 H 2.640514 3.059260 1.087487 0.000000 20 H 3.005312 2.221823 1.086881 1.823645 0.000000 21 C 4.474136 5.998944 4.657087 3.723883 5.528803 22 C 4.955923 6.486011 5.284477 4.701526 6.327984 23 O 4.373751 6.060570 5.084209 4.333349 6.024094 24 O 4.501752 5.992392 4.834689 3.802059 5.532740 25 O 5.409253 6.924152 5.976985 5.547892 7.027251 21 22 23 24 25 21 C 0.000000 22 C 2.262897 0.000000 23 O 1.393112 1.394009 0.000000 24 O 1.197514 3.404851 2.274840 0.000000 25 O 3.405157 1.197670 2.276418 4.489744 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.459816 0.122797 -1.444542 2 6 0 -2.209433 -0.477477 -1.297905 3 6 0 -2.679066 0.751080 1.229827 4 6 0 -3.802013 1.096457 0.481887 5 1 0 -3.582684 0.954071 -2.134072 6 1 0 -4.348225 -0.491771 -1.321820 7 1 0 -3.955393 2.135445 0.200048 8 1 0 -4.720128 0.531879 0.622250 9 6 0 2.498070 -0.717820 -1.193653 10 1 0 2.464849 -1.510361 -1.930245 11 6 0 2.450330 0.609829 -1.350770 12 1 0 2.377359 1.198898 -2.255299 13 1 0 -1.853031 1.463690 1.249690 14 1 0 -1.342761 0.100559 -1.623729 15 6 0 -2.385596 -0.571421 1.559451 16 1 0 -1.474832 -0.806498 2.104054 17 1 0 -3.208567 -1.256902 1.744841 18 6 0 -1.984589 -1.501501 -0.383457 19 1 0 -0.978854 -1.893312 -0.250762 20 1 0 -2.770438 -2.230491 -0.203662 21 6 0 2.599901 -1.003368 0.266752 22 6 0 2.515956 1.241842 -0.002857 23 8 0 2.614221 0.217524 0.937556 24 8 0 2.660698 -2.054618 0.837028 25 8 0 2.491361 2.399880 0.301705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0738364 0.3369346 0.3181647 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 713.9216590653 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.017293 0.002677 -0.002790 Ang= -2.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832937705 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172637 -0.000348677 -0.000318425 2 6 -0.001965503 -0.000055191 -0.001299418 3 6 0.002928489 0.000912453 0.000697493 4 6 -0.001541126 -0.000401637 0.000356990 5 1 0.000092541 -0.000140488 -0.000140893 6 1 -0.000189869 0.000248221 -0.000029731 7 1 -0.000045901 -0.000358903 0.000026766 8 1 0.000108693 -0.000296203 -0.000052209 9 6 -0.001542258 0.001975223 -0.000201659 10 1 -0.000142346 0.000258585 -0.000624757 11 6 0.001069657 -0.001815119 0.000491337 12 1 -0.000237674 -0.000309358 -0.000049245 13 1 -0.000041361 -0.000130863 -0.000109944 14 1 0.000226182 0.000109094 -0.000110842 15 6 -0.000870606 0.001301837 -0.000273224 16 1 -0.000172345 0.000358431 -0.000101504 17 1 0.000129557 -0.000302080 -0.000085072 18 6 0.001961532 -0.001021658 0.001205489 19 1 0.000119746 0.000131778 0.000142747 20 1 -0.000225234 0.000135247 -0.000061972 21 6 -0.000095787 -0.000108423 -0.000304593 22 6 0.000421486 0.000169974 0.000232160 23 8 -0.000473797 -0.000203293 -0.000040650 24 8 0.000603220 -0.000240868 0.000778042 25 8 0.000055340 0.000131917 -0.000126887 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928489 RMS 0.000743617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323992 RMS 0.000341140 Search for a saddle point. Step number 85 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01921 -0.00068 0.00296 0.00633 0.00855 Eigenvalues --- 0.01174 0.01355 0.01514 0.01806 0.02062 Eigenvalues --- 0.02468 0.02724 0.03111 0.03228 0.03412 Eigenvalues --- 0.03787 0.04134 0.04359 0.04383 0.04622 Eigenvalues --- 0.04912 0.05122 0.05273 0.05433 0.05514 Eigenvalues --- 0.05744 0.06009 0.06140 0.06374 0.06691 Eigenvalues --- 0.06932 0.07280 0.07713 0.09288 0.09860 Eigenvalues --- 0.10144 0.10628 0.10809 0.13396 0.14181 Eigenvalues --- 0.15404 0.16466 0.17762 0.20847 0.21460 Eigenvalues --- 0.23839 0.25476 0.27286 0.28031 0.28087 Eigenvalues --- 0.28219 0.28601 0.28796 0.28934 0.29103 Eigenvalues --- 0.29227 0.29343 0.29365 0.29689 0.30097 Eigenvalues --- 0.31561 0.32198 0.36782 0.39605 0.42531 Eigenvalues --- 0.43930 0.66007 0.80294 4.48620 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52482 -0.24591 -0.20806 -0.18908 -0.18628 D4 D9 D20 D19 D21 1 -0.17622 0.17179 0.16704 0.16692 0.16623 RFO step: Lambda0=1.542274045D-06 Lambda=-6.79337313D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05092392 RMS(Int)= 0.00363449 Iteration 2 RMS(Cart)= 0.00629596 RMS(Int)= 0.00033259 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00033255 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63567 0.00000 0.00000 0.00260 0.00294 2.63861 R2 4.12992 0.00008 0.00000 -0.01886 -0.01875 4.11117 R3 2.05413 0.00004 0.00000 0.00001 0.00001 2.05414 R4 2.05453 -0.00009 0.00000 -0.00017 -0.00017 2.05436 R5 8.90966 -0.00014 0.00000 0.10780 0.10854 9.01820 R6 2.06267 0.00018 0.00000 0.00007 0.00007 2.06274 R7 2.62896 0.00232 0.00000 0.01216 0.01221 2.64117 R8 2.63189 0.00199 0.00000 0.00882 0.00854 2.64043 R9 10.85403 -0.00016 0.00000 0.25280 0.25195 11.10597 R10 2.06192 0.00000 0.00000 -0.00058 -0.00058 2.06133 R11 2.63465 -0.00114 0.00000 -0.00367 -0.00352 2.63113 R12 2.05490 -0.00011 0.00000 -0.00035 -0.00035 2.05456 R13 2.05397 0.00004 0.00000 0.00036 0.00036 2.05433 R14 2.04562 -0.00027 0.00000 -0.00113 -0.00113 2.04449 R15 2.52801 -0.00188 0.00000 -0.00797 -0.00772 2.52029 R16 2.81860 0.00010 0.00000 -0.00135 -0.00128 2.81732 R17 2.04449 0.00027 0.00000 0.00084 0.00084 2.04532 R18 2.81602 0.00032 0.00000 0.00428 0.00440 2.82042 R19 2.05394 0.00001 0.00000 -0.00001 -0.00001 2.05393 R20 2.05410 0.00004 0.00000 0.00026 0.00026 2.05436 R21 4.14050 0.00092 0.00000 -0.01863 -0.01821 4.12230 R22 2.05505 0.00008 0.00000 0.00006 0.00006 2.05511 R23 2.05391 -0.00009 0.00000 -0.00087 -0.00087 2.05304 R24 2.63260 -0.00014 0.00000 0.00136 0.00110 2.63370 R25 2.26297 0.00101 0.00000 0.00269 0.00269 2.26566 R26 2.63429 -0.00025 0.00000 -0.00277 -0.00300 2.63130 R27 2.26327 0.00012 0.00000 0.00031 0.00031 2.26357 A1 1.81259 -0.00009 0.00000 0.00113 0.00171 1.81430 A2 2.09112 -0.00012 0.00000 -0.00304 -0.00320 2.08792 A3 2.06851 0.00017 0.00000 -0.00007 -0.00007 2.06844 A4 1.77292 0.00025 0.00000 0.00833 0.00808 1.78100 A5 1.59519 -0.00020 0.00000 -0.00115 -0.00136 1.59383 A6 1.99492 -0.00002 0.00000 -0.00128 -0.00124 1.99369 A7 2.73730 0.00008 0.00000 0.05054 0.05097 2.78827 A8 2.04039 0.00014 0.00000 0.00835 0.00885 2.04925 A9 2.13034 0.00011 0.00000 -0.00729 -0.00787 2.12247 A10 0.70874 -0.00007 0.00000 0.03699 0.03758 0.74632 A11 1.35571 -0.00019 0.00000 -0.03232 -0.03251 1.32320 A12 2.04619 -0.00027 0.00000 -0.00259 -0.00282 2.04338 A13 2.07701 -0.00031 0.00000 0.00280 0.00215 2.07916 A14 2.04679 -0.00022 0.00000 -0.00711 -0.00781 2.03898 A15 2.13166 0.00010 0.00000 -0.00308 -0.00316 2.12850 A16 0.86078 0.00017 0.00000 0.05017 0.05086 0.91165 A17 1.46552 0.00002 0.00000 -0.04607 -0.04649 1.41903 A18 2.04413 0.00009 0.00000 0.00761 0.00827 2.05240 A19 1.80971 0.00021 0.00000 0.00740 0.00709 1.81681 A20 1.79189 -0.00043 0.00000 -0.00467 -0.00472 1.78717 A21 1.58548 -0.00002 0.00000 0.00537 0.00568 1.59116 A22 2.08272 0.00014 0.00000 0.00003 0.00013 2.08285 A23 2.07477 0.00000 0.00000 -0.00248 -0.00253 2.07224 A24 1.99394 -0.00002 0.00000 -0.00209 -0.00213 1.99181 A25 1.56243 -0.00005 0.00000 0.02579 0.02601 1.58844 A26 1.48186 0.00006 0.00000 -0.01836 -0.01788 1.46398 A27 1.67054 -0.00001 0.00000 -0.01215 -0.01266 1.65788 A28 2.27260 -0.00049 0.00000 -0.00478 -0.00460 2.26800 A29 2.12726 -0.00011 0.00000 -0.00112 -0.00124 2.12602 A30 1.88329 0.00060 0.00000 0.00590 0.00584 1.88913 A31 1.57430 -0.00014 0.00000 -0.01749 -0.01818 1.55612 A32 1.87760 0.00022 0.00000 0.02731 0.02712 1.90472 A33 1.18370 -0.00015 0.00000 -0.01472 -0.01396 1.16974 A34 2.26655 -0.00002 0.00000 0.00550 0.00582 2.27237 A35 1.88926 -0.00014 0.00000 -0.00425 -0.00452 1.88474 A36 2.12738 0.00016 0.00000 -0.00124 -0.00130 2.12608 A37 2.09440 -0.00025 0.00000 -0.00322 -0.00310 2.09130 A38 2.07048 0.00014 0.00000 0.00026 0.00010 2.07059 A39 1.80445 0.00013 0.00000 0.00076 0.00091 1.80536 A40 1.99607 0.00009 0.00000 -0.00021 -0.00022 1.99585 A41 1.77128 0.00021 0.00000 0.00505 0.00476 1.77604 A42 1.59291 -0.00030 0.00000 0.00056 0.00074 1.59365 A43 1.81402 -0.00027 0.00000 0.00803 0.00800 1.82202 A44 2.08849 0.00016 0.00000 -0.00053 -0.00067 2.08782 A45 2.07782 -0.00005 0.00000 -0.00429 -0.00416 2.07367 A46 1.78646 -0.00009 0.00000 -0.00150 -0.00147 1.78499 A47 1.57649 0.00018 0.00000 0.00130 0.00134 1.57783 A48 1.98979 0.00000 0.00000 0.00043 0.00041 1.99020 A49 1.88009 -0.00035 0.00000 -0.00265 -0.00247 1.87762 A50 2.26244 0.00013 0.00000 0.00165 0.00156 2.26400 A51 2.14065 0.00022 0.00000 0.00100 0.00091 2.14156 A52 1.87724 0.00002 0.00000 0.00197 0.00224 1.87948 A53 2.26425 0.00001 0.00000 -0.00187 -0.00201 2.26225 A54 2.14169 -0.00003 0.00000 -0.00010 -0.00023 2.14145 A55 1.89484 -0.00013 0.00000 -0.00096 -0.00108 1.89376 D1 -1.41150 -0.00013 0.00000 -0.03796 -0.03846 -1.44996 D2 -1.62067 -0.00012 0.00000 -0.00951 -0.00877 -1.62944 D3 1.12706 -0.00023 0.00000 -0.01427 -0.01440 1.11266 D4 0.54868 0.00006 0.00000 -0.02820 -0.02868 0.51999 D5 0.33951 0.00007 0.00000 0.00024 0.00101 0.34052 D6 3.08724 -0.00004 0.00000 -0.00451 -0.00462 3.08262 D7 3.13758 0.00010 0.00000 -0.03723 -0.03784 3.09974 D8 2.92841 0.00012 0.00000 -0.00879 -0.00814 2.92026 D9 -0.60705 0.00000 0.00000 -0.01354 -0.01378 -0.62083 D10 -0.03680 -0.00001 0.00000 0.01064 0.01063 -0.02616 D11 2.14234 0.00004 0.00000 0.01184 0.01177 2.15411 D12 -2.13195 -0.00004 0.00000 0.01049 0.01044 -2.12151 D13 -2.21804 0.00004 0.00000 0.00985 0.00985 -2.20819 D14 -0.03890 0.00010 0.00000 0.01105 0.01099 -0.02792 D15 1.96999 0.00001 0.00000 0.00970 0.00965 1.97964 D16 2.05516 0.00008 0.00000 0.01041 0.01045 2.06561 D17 -2.04888 0.00014 0.00000 0.01161 0.01158 -2.03730 D18 -0.03999 0.00005 0.00000 0.01027 0.01025 -0.02974 D19 -2.17585 0.00021 0.00000 -0.03354 -0.03371 -2.20955 D20 0.10112 -0.00028 0.00000 -0.03996 -0.04021 0.06091 D21 1.97794 0.00032 0.00000 -0.03468 -0.03460 1.94334 D22 -1.88737 0.00019 0.00000 -0.08736 -0.08660 -1.97397 D23 0.38960 -0.00030 0.00000 -0.09379 -0.09310 0.29649 D24 2.26641 0.00031 0.00000 -0.08850 -0.08749 2.17892 D25 1.48012 0.00028 0.00000 -0.04641 -0.04668 1.43343 D26 -2.52610 -0.00022 0.00000 -0.05283 -0.05318 -2.57928 D27 -0.64929 0.00039 0.00000 -0.04755 -0.04757 -0.69686 D28 -1.08869 -0.00016 0.00000 -0.00235 -0.00207 -1.09075 D29 -3.06561 0.00008 0.00000 -0.00603 -0.00568 -3.07129 D30 0.62716 -0.00013 0.00000 0.00257 0.00289 0.63005 D31 1.82252 -0.00016 0.00000 0.03177 0.03178 1.85429 D32 -0.15441 0.00008 0.00000 0.02809 0.02816 -0.12625 D33 -2.74482 -0.00013 0.00000 0.03669 0.03674 -2.70809 D34 1.65781 -0.00019 0.00000 -0.00480 -0.00519 1.65262 D35 -0.31911 0.00005 0.00000 -0.00848 -0.00881 -0.32792 D36 -2.90953 -0.00015 0.00000 0.00013 -0.00023 -2.90976 D37 0.67844 -0.00035 0.00000 -0.06590 -0.06647 0.61197 D38 -1.29926 -0.00003 0.00000 -0.06537 -0.06570 -1.36496 D39 2.40139 -0.00025 0.00000 -0.05593 -0.05633 2.34506 D40 1.66361 -0.00029 0.00000 -0.00876 -0.00892 1.65469 D41 -0.31408 0.00003 0.00000 -0.00823 -0.00816 -0.32224 D42 -2.89662 -0.00019 0.00000 0.00121 0.00121 -2.89541 D43 -1.10021 -0.00021 0.00000 -0.00265 -0.00270 -1.10291 D44 -3.07790 0.00011 0.00000 -0.00211 -0.00193 -3.07983 D45 0.62275 -0.00011 0.00000 0.00733 0.00743 0.63018 D46 -1.96544 -0.00006 0.00000 -0.00745 -0.00740 -1.97283 D47 0.34426 -0.00008 0.00000 -0.00101 -0.00107 0.34319 D48 2.40355 0.00001 0.00000 -0.01246 -0.01270 2.39085 D49 2.53094 -0.00006 0.00000 -0.01459 -0.01503 2.51591 D50 -1.44256 -0.00007 0.00000 -0.00815 -0.00870 -1.45126 D51 0.61673 0.00001 0.00000 -0.01960 -0.02033 0.59640 D52 0.19132 -0.00001 0.00000 -0.03780 -0.03749 0.15383 D53 2.50101 -0.00003 0.00000 -0.03135 -0.03117 2.46985 D54 -1.72288 0.00006 0.00000 -0.04281 -0.04280 -1.76568 D55 3.09051 -0.00005 0.00000 -0.00855 -0.00861 3.08190 D56 -0.59063 -0.00006 0.00000 -0.01505 -0.01515 -0.60578 D57 1.13663 -0.00029 0.00000 -0.01385 -0.01370 1.12292 D58 0.98522 0.00028 0.00000 0.01959 0.01958 1.00480 D59 -2.69592 0.00027 0.00000 0.01309 0.01304 -2.68288 D60 -0.96866 0.00004 0.00000 0.01429 0.01448 -0.95418 D61 0.32615 0.00009 0.00000 0.00056 0.00096 0.32711 D62 2.92820 0.00008 0.00000 -0.00594 -0.00558 2.92261 D63 -1.62773 -0.00015 0.00000 -0.00475 -0.00414 -1.63187 D64 0.48176 0.00022 0.00000 -0.00011 -0.00136 0.48040 D65 -1.49663 0.00006 0.00000 -0.02313 -0.02362 -1.52025 D66 1.64503 0.00003 0.00000 -0.02142 -0.02207 1.62297 D67 1.96606 0.00028 0.00000 0.01897 0.01842 1.98449 D68 -0.01232 0.00012 0.00000 -0.00404 -0.00384 -0.01616 D69 3.12934 0.00009 0.00000 -0.00233 -0.00228 3.12706 D70 -1.16536 0.00026 0.00000 0.01888 0.01817 -1.14719 D71 3.13944 0.00009 0.00000 -0.00413 -0.00409 3.13535 D72 -0.00209 0.00007 0.00000 -0.00242 -0.00254 -0.00462 D73 -1.51371 -0.00009 0.00000 0.02583 0.02568 -1.48803 D74 1.62623 -0.00015 0.00000 0.02404 0.02393 1.65016 D75 -3.13688 -0.00001 0.00000 0.00305 0.00298 -3.13390 D76 0.00306 -0.00006 0.00000 0.00126 0.00123 0.00429 D77 -0.00443 0.00001 0.00000 0.00310 0.00319 -0.00125 D78 3.13551 -0.00005 0.00000 0.00131 0.00143 3.13695 D79 1.44794 -0.00027 0.00000 -0.02283 -0.02317 1.42477 D80 -1.69034 -0.00017 0.00000 -0.02281 -0.02310 -1.71344 D81 0.00793 -0.00012 0.00000 0.00099 0.00110 0.00902 D82 -3.13035 -0.00002 0.00000 0.00100 0.00117 -3.12918 D83 -3.13361 -0.00015 0.00000 0.00253 0.00250 -3.13111 D84 0.01130 -0.00004 0.00000 0.00255 0.00257 0.01387 D85 -0.04058 -0.00002 0.00000 0.01401 0.01428 -0.02630 D86 2.14446 -0.00001 0.00000 0.01630 0.01640 2.16086 D87 -2.13697 0.00002 0.00000 0.01689 0.01699 -2.11998 D88 -2.22135 0.00011 0.00000 0.01508 0.01527 -2.20608 D89 -0.03631 0.00012 0.00000 0.01736 0.01740 -0.01891 D90 1.96544 0.00015 0.00000 0.01796 0.01799 1.98343 D91 2.05141 0.00006 0.00000 0.01457 0.01474 2.06616 D92 -2.04673 0.00007 0.00000 0.01685 0.01687 -2.02986 D93 -0.04498 0.00010 0.00000 0.01745 0.01746 -0.02752 D94 0.00945 -0.00009 0.00000 -0.00245 -0.00246 0.00700 D95 -3.13063 -0.00004 0.00000 -0.00082 -0.00085 -3.13149 D96 -0.01066 0.00013 0.00000 0.00100 0.00094 -0.00972 D97 3.12790 0.00004 0.00000 0.00098 0.00087 3.12877 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.224369 0.001800 NO RMS Displacement 0.054001 0.001200 NO Predicted change in Energy=-1.119377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207143 -1.219207 0.537914 2 6 0 -0.874081 -1.198701 0.122991 3 6 0 -1.232204 1.320558 1.412544 4 6 0 -2.487536 0.712930 1.497706 5 1 0 -3.001089 -1.221005 -0.204533 6 1 0 -2.456109 -1.740893 1.458615 7 1 0 -3.321182 1.132007 0.939615 8 1 0 -2.773643 0.233076 2.430274 9 6 0 2.964652 -0.303328 -2.567095 10 1 0 3.233642 -1.351249 -2.565902 11 6 0 2.096250 0.356975 -3.334283 12 1 0 1.468386 0.003701 -4.142022 13 1 0 -1.065211 1.988955 0.566835 14 1 0 -0.669718 -0.861856 -0.894977 15 6 0 -0.111765 0.788952 2.045480 16 1 0 0.858996 1.258847 1.910742 17 1 0 -0.241029 0.294136 3.004794 18 6 0 0.177653 -1.125457 1.040543 19 1 0 1.200644 -1.045131 0.680356 20 1 0 0.082221 -1.646505 1.989075 21 6 0 3.571240 0.664822 -1.609284 22 6 0 2.094892 1.786094 -2.903959 23 8 0 3.010994 1.915408 -1.863345 24 8 0 4.388433 0.483410 -0.750952 25 8 0 1.454483 2.708629 -3.320622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396294 0.000000 3 C 2.857601 2.852694 0.000000 4 C 2.175539 2.854367 1.397255 0.000000 5 H 1.087006 2.152193 3.493341 2.627063 0.000000 6 H 1.087120 2.140251 3.297354 2.454335 1.825746 7 H 2.632613 3.476691 2.150126 1.087225 2.635944 8 H 2.451749 3.313892 2.143461 1.087107 3.017995 9 C 6.101425 4.772225 6.007340 6.876172 6.481813 10 H 6.265242 4.911905 6.550601 7.314754 6.668201 11 C 5.999788 4.816196 5.877028 6.669776 6.186131 12 H 6.075098 5.012311 6.315100 6.925233 6.081112 13 H 3.405458 3.224078 1.090809 2.125505 3.827071 14 H 2.131795 1.091553 3.225518 3.392542 2.457842 15 C 3.270484 2.868424 1.392336 2.439288 4.177401 16 H 4.174520 3.498450 2.150611 3.415831 5.052159 17 H 3.498758 3.306676 2.138044 2.737426 4.495928 18 C 2.438991 1.397645 2.847642 3.269846 3.415223 19 H 3.415202 2.153770 3.471503 4.166715 4.297502 20 H 2.744019 2.144134 3.295992 3.523071 3.807856 21 C 6.445908 5.121950 5.712662 6.809146 6.980342 22 C 6.275813 5.185193 5.469779 6.443988 6.503734 23 O 6.543762 5.360692 5.393517 6.555643 6.980966 24 O 6.932655 5.593508 6.080550 7.237962 7.603199 25 O 6.612390 5.705077 5.616750 6.537477 6.708513 6 7 8 9 10 6 H 0.000000 7 H 3.044876 0.000000 8 H 2.222950 1.824813 0.000000 9 C 6.903447 7.339544 7.628202 0.000000 10 H 6.980102 7.837151 7.972412 1.081895 0.000000 11 C 6.935192 6.943734 7.547273 1.333678 2.191369 12 H 7.057790 7.073618 7.825759 2.193962 2.726935 13 H 4.079416 2.441871 3.078028 5.596058 6.281014 14 H 3.082741 3.790973 4.084442 4.039379 4.274076 15 C 3.498639 3.411889 2.746391 5.650953 6.085808 16 H 4.493638 4.293375 3.810274 5.188950 5.700166 17 H 3.382099 3.801886 2.597679 6.455951 6.768551 18 C 2.736831 4.165114 3.533711 4.632312 4.732494 19 H 3.802842 5.025342 4.526697 3.769342 3.842523 20 H 2.594883 4.517150 3.447237 5.556187 5.546751 21 C 7.178328 7.363466 7.534054 1.490861 2.256909 22 C 7.223800 6.673436 7.387052 2.288153 3.354692 23 O 7.368390 6.968986 7.397800 2.328133 3.348763 24 O 7.528443 7.919397 7.840803 2.438132 2.827289 25 O 7.611312 6.591079 7.555013 3.452578 4.496401 11 12 13 14 15 11 C 0.000000 12 H 1.082339 0.000000 13 H 5.279859 5.703830 0.000000 14 H 3.884115 3.982962 3.228069 0.000000 15 C 5.831276 6.434180 2.129662 3.418006 0.000000 16 H 5.463923 6.211497 2.457990 3.834893 1.086891 17 H 6.756531 7.354143 3.081450 4.090025 1.087122 18 C 5.001772 5.458935 3.386542 2.129263 2.181426 19 H 4.345727 4.942375 3.788491 2.452248 2.636255 20 H 6.033936 6.498844 4.068898 3.082019 2.443821 21 C 2.290412 3.357653 5.290131 4.563629 5.190109 22 C 1.492502 2.258812 4.698277 4.323276 5.510043 23 O 2.330049 3.350616 4.746223 4.711537 5.128298 24 O 3.455964 4.500683 5.809083 5.235970 5.307086 25 O 2.437689 2.826928 4.688188 4.810857 5.910444 16 17 18 19 20 16 H 0.000000 17 H 1.826930 0.000000 18 C 2.627999 2.459435 0.000000 19 H 2.634177 3.045500 1.087519 0.000000 20 H 3.008419 2.214105 1.086421 1.823530 0.000000 21 C 4.483270 5.996708 4.662951 3.712966 5.519390 22 C 4.998677 6.526547 5.264221 4.654335 6.306770 23 O 4.393848 6.074780 5.070232 4.302625 6.008833 24 O 4.488077 5.964341 4.850626 3.814063 5.530618 25 O 5.461102 6.979643 5.945609 5.492083 7.003083 21 22 23 24 25 21 C 0.000000 22 C 2.261202 0.000000 23 O 1.393696 1.392423 0.000000 24 O 1.198937 3.404813 2.277142 0.000000 25 O 3.403892 1.197832 2.274990 4.490308 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.473758 0.271222 -1.440113 2 6 0 -2.204380 -0.302316 -1.343308 3 6 0 -2.752258 0.607224 1.304414 4 6 0 -3.880132 0.988615 0.573138 5 1 0 -3.613065 1.170966 -2.033945 6 1 0 -4.342114 -0.382122 -1.409641 7 1 0 -4.076456 2.045326 0.409201 8 1 0 -4.775233 0.374810 0.635100 9 6 0 2.553378 -0.651262 -1.216413 10 1 0 2.538119 -1.403185 -1.994152 11 6 0 2.510778 0.678450 -1.309938 12 1 0 2.464480 1.316192 -2.183207 13 1 0 -1.961930 1.351034 1.413924 14 1 0 -1.347745 0.329193 -1.585916 15 6 0 -2.409064 -0.729923 1.485670 16 1 0 -1.494088 -0.986403 2.013278 17 1 0 -3.205353 -1.463107 1.586663 18 6 0 -1.964148 -1.417724 -0.536112 19 1 0 -0.950661 -1.798392 -0.432995 20 1 0 -2.733625 -2.180296 -0.454262 21 6 0 2.618196 -1.015613 0.227787 22 6 0 2.539543 1.238916 0.073035 23 8 0 2.612503 0.169287 0.961523 24 8 0 2.665026 -2.096813 0.743792 25 8 0 2.506064 2.380082 0.435558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0805566 0.3304939 0.3139168 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 712.4395153829 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.038622 0.002827 -0.001398 Ang= -4.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832864961 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 0.001066701 0.000165177 -0.001012491 2 6 0.001839468 0.000120673 0.003321728 3 6 -0.002652498 -0.000429840 -0.000142485 4 6 0.000863416 0.000972648 0.000521403 5 1 -0.000105583 0.000001762 -0.000122591 6 1 -0.000053311 0.000152153 -0.000068656 7 1 -0.000040811 -0.000048891 -0.000047348 8 1 0.000138399 -0.000278749 -0.000060247 9 6 0.001244606 -0.001833848 0.001654830 10 1 0.000258115 -0.000239840 -0.000480061 11 6 -0.001207388 0.002492943 -0.000876165 12 1 -0.000016091 -0.000450875 0.000365257 13 1 0.000825254 0.000000109 -0.000037340 14 1 -0.000449358 0.000081972 -0.000010695 15 6 0.000146405 0.001056774 0.000116191 16 1 0.000023219 0.000251193 0.000059952 17 1 0.000165021 -0.000219078 -0.000158979 18 6 -0.001442271 -0.001553530 -0.002661661 19 1 0.000082540 0.000071687 0.000085484 20 1 -0.000094028 -0.000227111 0.000098050 21 6 0.000950188 0.000026181 0.001500228 22 6 -0.000696587 0.000147186 -0.001176080 23 8 0.000289501 -0.000610937 0.000469512 24 8 -0.001244754 0.000226041 -0.001283422 25 8 0.000109843 0.000126200 -0.000054414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003321728 RMS 0.000935599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002660309 RMS 0.000392704 Search for a saddle point. Step number 86 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01902 -0.00052 0.00295 0.00629 0.00846 Eigenvalues --- 0.01166 0.01359 0.01520 0.01806 0.02053 Eigenvalues --- 0.02467 0.02708 0.03085 0.03234 0.03414 Eigenvalues --- 0.03774 0.04096 0.04357 0.04385 0.04610 Eigenvalues --- 0.04890 0.05110 0.05270 0.05418 0.05479 Eigenvalues --- 0.05734 0.05992 0.06113 0.06363 0.06683 Eigenvalues --- 0.06908 0.07284 0.07711 0.09283 0.09842 Eigenvalues --- 0.10146 0.10625 0.10796 0.13370 0.14107 Eigenvalues --- 0.15282 0.16401 0.17756 0.20814 0.21449 Eigenvalues --- 0.23834 0.25477 0.27261 0.28032 0.28096 Eigenvalues --- 0.28220 0.28572 0.28793 0.28931 0.29103 Eigenvalues --- 0.29231 0.29342 0.29364 0.29685 0.30102 Eigenvalues --- 0.31582 0.32201 0.36808 0.39606 0.42522 Eigenvalues --- 0.43920 0.66037 0.80293 4.48045 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D42 R21 1 0.52529 -0.24543 -0.20470 -0.18615 -0.18524 D4 D20 D9 D19 D21 1 -0.17614 0.17210 0.17148 0.17094 0.16971 RFO step: Lambda0=4.201413365D-06 Lambda=-5.17309586D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04889048 RMS(Int)= 0.00352049 Iteration 2 RMS(Cart)= 0.00591108 RMS(Int)= 0.00033046 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00033044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63861 -0.00095 0.00000 -0.00168 -0.00140 2.63721 R2 4.11117 0.00017 0.00000 0.02630 0.02623 4.13740 R3 2.05414 0.00016 0.00000 -0.00025 -0.00025 2.05390 R4 2.05436 -0.00012 0.00000 0.00005 0.00005 2.05441 R5 9.01820 -0.00029 0.00000 -0.12081 -0.12021 8.89799 R6 2.06274 -0.00005 0.00000 0.00003 0.00003 2.06276 R7 2.64117 -0.00266 0.00000 0.00017 0.00020 2.64136 R8 2.64043 -0.00133 0.00000 0.00041 0.00011 2.64054 R9 11.10597 -0.00005 0.00000 -0.24725 -0.24788 10.85809 R10 2.06133 0.00016 0.00000 -0.00027 -0.00027 2.06106 R11 2.63113 0.00029 0.00000 -0.00174 -0.00159 2.62954 R12 2.05456 0.00004 0.00000 -0.00020 -0.00020 2.05436 R13 2.05433 0.00004 0.00000 -0.00011 -0.00011 2.05422 R14 2.04449 0.00030 0.00000 -0.00010 -0.00010 2.04438 R15 2.52029 0.00230 0.00000 -0.00021 0.00008 2.52036 R16 2.81732 -0.00014 0.00000 -0.00081 -0.00071 2.81661 R17 2.04532 -0.00012 0.00000 0.00000 0.00000 2.04533 R18 2.82042 -0.00036 0.00000 -0.00031 -0.00019 2.82023 R19 2.05393 0.00012 0.00000 -0.00013 -0.00013 2.05380 R20 2.05436 -0.00006 0.00000 -0.00006 -0.00006 2.05430 R21 4.12230 0.00120 0.00000 0.01925 0.01963 4.14192 R22 2.05511 0.00006 0.00000 -0.00020 -0.00020 2.05492 R23 2.05304 0.00020 0.00000 -0.00013 -0.00013 2.05291 R24 2.63370 0.00003 0.00000 0.00116 0.00087 2.63457 R25 2.26566 -0.00180 0.00000 0.00058 0.00058 2.26624 R26 2.63130 0.00082 0.00000 0.00015 -0.00013 2.63117 R27 2.26357 0.00006 0.00000 0.00002 0.00002 2.26359 A1 1.81430 0.00046 0.00000 -0.00710 -0.00660 1.80770 A2 2.08792 0.00013 0.00000 0.00257 0.00245 2.09036 A3 2.06844 -0.00020 0.00000 0.00157 0.00153 2.06997 A4 1.78100 -0.00034 0.00000 -0.00285 -0.00313 1.77788 A5 1.59383 -0.00009 0.00000 -0.00065 -0.00075 1.59308 A6 1.99369 0.00003 0.00000 0.00172 0.00175 1.99544 A7 2.78827 -0.00043 0.00000 -0.05007 -0.04951 2.73875 A8 2.04925 -0.00070 0.00000 0.00178 0.00226 2.05150 A9 2.12247 0.00065 0.00000 0.00336 0.00289 2.12536 A10 0.74632 0.00027 0.00000 -0.04774 -0.04693 0.69939 A11 1.32320 -0.00024 0.00000 0.03718 0.03686 1.36006 A12 2.04338 0.00006 0.00000 -0.00042 -0.00084 2.04254 A13 2.07916 0.00015 0.00000 -0.00430 -0.00487 2.07430 A14 2.03898 0.00039 0.00000 0.00307 0.00239 2.04137 A15 2.12850 0.00011 0.00000 0.00119 0.00118 2.12968 A16 0.91165 -0.00023 0.00000 -0.04478 -0.04419 0.86745 A17 1.41903 -0.00025 0.00000 0.04751 0.04715 1.46617 A18 2.05240 -0.00054 0.00000 -0.00104 -0.00047 2.05193 A19 1.81681 -0.00037 0.00000 -0.00275 -0.00307 1.81374 A20 1.78717 0.00029 0.00000 -0.00164 -0.00172 1.78546 A21 1.59116 -0.00015 0.00000 -0.00445 -0.00410 1.58706 A22 2.08285 -0.00013 0.00000 0.00072 0.00078 2.08364 A23 2.07224 0.00026 0.00000 0.00230 0.00229 2.07453 A24 1.99181 0.00000 0.00000 0.00184 0.00178 1.99359 A25 1.58844 0.00015 0.00000 -0.02622 -0.02611 1.56233 A26 1.46398 0.00008 0.00000 0.01829 0.01860 1.48259 A27 1.65788 -0.00029 0.00000 0.01667 0.01633 1.67421 A28 2.26800 0.00005 0.00000 -0.00176 -0.00150 2.26650 A29 2.12602 0.00028 0.00000 0.00105 0.00095 2.12696 A30 1.88913 -0.00034 0.00000 0.00075 0.00059 1.88972 A31 1.55612 0.00007 0.00000 0.01104 0.01047 1.56659 A32 1.90472 0.00002 0.00000 -0.01989 -0.01994 1.88478 A33 1.16974 0.00007 0.00000 0.01314 0.01368 1.18343 A34 2.27237 -0.00035 0.00000 -0.00112 -0.00082 2.27155 A35 1.88474 0.00022 0.00000 0.00009 -0.00012 1.88461 A36 2.12608 0.00014 0.00000 0.00103 0.00094 2.12702 A37 2.09130 -0.00008 0.00000 0.00161 0.00174 2.09304 A38 2.07059 0.00008 0.00000 0.00011 -0.00006 2.07053 A39 1.80536 0.00010 0.00000 -0.00293 -0.00283 1.80253 A40 1.99585 0.00000 0.00000 0.00153 0.00153 1.99738 A41 1.77604 0.00013 0.00000 -0.00121 -0.00149 1.77455 A42 1.59365 -0.00024 0.00000 -0.00204 -0.00184 1.59181 A43 1.82202 -0.00039 0.00000 -0.00415 -0.00426 1.81776 A44 2.08782 0.00010 0.00000 0.00051 0.00037 2.08819 A45 2.07367 -0.00002 0.00000 0.00124 0.00140 2.07506 A46 1.78499 0.00018 0.00000 -0.00118 -0.00117 1.78381 A47 1.57783 0.00014 0.00000 -0.00082 -0.00072 1.57711 A48 1.99020 -0.00003 0.00000 0.00171 0.00169 1.99189 A49 1.87762 -0.00009 0.00000 -0.00085 -0.00061 1.87702 A50 2.26400 0.00000 0.00000 0.00021 0.00009 2.26409 A51 2.14156 0.00009 0.00000 0.00064 0.00051 2.14207 A52 1.87948 -0.00053 0.00000 -0.00041 -0.00014 1.87934 A53 2.26225 0.00036 0.00000 -0.00024 -0.00037 2.26188 A54 2.14145 0.00016 0.00000 0.00065 0.00051 2.14197 A55 1.89376 0.00074 0.00000 0.00043 0.00029 1.89404 D1 -1.44996 0.00008 0.00000 0.03178 0.03120 -1.41876 D2 -1.62944 0.00017 0.00000 -0.00197 -0.00100 -1.63044 D3 1.11266 0.00020 0.00000 0.01112 0.01110 1.12376 D4 0.51999 0.00006 0.00000 0.02438 0.02376 0.54375 D5 0.34052 0.00015 0.00000 -0.00937 -0.00845 0.33207 D6 3.08262 0.00017 0.00000 0.00373 0.00365 3.08627 D7 3.09974 -0.00001 0.00000 0.03621 0.03548 3.13522 D8 2.92026 0.00008 0.00000 0.00246 0.00327 2.92354 D9 -0.62083 0.00010 0.00000 0.01556 0.01538 -0.60545 D10 -0.02616 0.00041 0.00000 -0.00570 -0.00566 -0.03183 D11 2.15411 0.00024 0.00000 -0.00686 -0.00692 2.14719 D12 -2.12151 0.00024 0.00000 -0.00629 -0.00633 -2.12784 D13 -2.20819 0.00021 0.00000 -0.00420 -0.00416 -2.21235 D14 -0.02792 0.00004 0.00000 -0.00536 -0.00542 -0.03334 D15 1.97964 0.00005 0.00000 -0.00480 -0.00482 1.97482 D16 2.06561 0.00025 0.00000 -0.00546 -0.00539 2.06022 D17 -2.03730 0.00008 0.00000 -0.00662 -0.00665 -2.04395 D18 -0.02974 0.00008 0.00000 -0.00605 -0.00605 -0.03579 D19 -2.20955 0.00022 0.00000 0.02986 0.02962 -2.17993 D20 0.06091 0.00025 0.00000 0.03014 0.02992 0.09084 D21 1.94334 -0.00006 0.00000 0.03054 0.03062 1.97396 D22 -1.97397 0.00012 0.00000 0.08669 0.08763 -1.88634 D23 0.29649 0.00014 0.00000 0.08697 0.08793 0.38443 D24 2.17892 -0.00016 0.00000 0.08736 0.08863 2.26755 D25 1.43343 -0.00006 0.00000 0.04090 0.04057 1.47400 D26 -2.57928 -0.00003 0.00000 0.04118 0.04087 -2.53842 D27 -0.69686 -0.00034 0.00000 0.04157 0.04157 -0.65529 D28 -1.09075 0.00023 0.00000 -0.00710 -0.00694 -1.09769 D29 -3.07129 0.00023 0.00000 -0.00284 -0.00254 -3.07383 D30 0.63005 0.00016 0.00000 -0.01012 -0.00986 0.62020 D31 1.85429 0.00002 0.00000 -0.03856 -0.03842 1.81587 D32 -0.12625 0.00002 0.00000 -0.03430 -0.03402 -0.16027 D33 -2.70809 -0.00005 0.00000 -0.04157 -0.04134 -2.74942 D34 1.65262 0.00008 0.00000 0.00643 0.00578 1.65839 D35 -0.32792 0.00009 0.00000 0.01069 0.01017 -0.31775 D36 -2.90976 0.00002 0.00000 0.00341 0.00286 -2.90690 D37 0.61197 0.00017 0.00000 0.05848 0.05784 0.66980 D38 -1.36496 0.00014 0.00000 0.06215 0.06180 -1.30316 D39 2.34506 -0.00013 0.00000 0.05234 0.05191 2.39697 D40 1.65469 0.00007 0.00000 0.00586 0.00566 1.66035 D41 -0.32224 0.00004 0.00000 0.00953 0.00962 -0.31262 D42 -2.89541 -0.00023 0.00000 -0.00028 -0.00027 -2.89568 D43 -1.10291 0.00032 0.00000 -0.00326 -0.00340 -1.10631 D44 -3.07983 0.00029 0.00000 0.00040 0.00056 -3.07927 D45 0.63018 0.00002 0.00000 -0.00941 -0.00933 0.62086 D46 -1.97283 0.00031 0.00000 0.00047 0.00034 -1.97249 D47 0.34319 -0.00004 0.00000 -0.00167 -0.00178 0.34141 D48 2.39085 0.00012 0.00000 0.00764 0.00732 2.39817 D49 2.51591 -0.00001 0.00000 0.01123 0.01081 2.52671 D50 -1.45126 -0.00036 0.00000 0.00909 0.00869 -1.44257 D51 0.59640 -0.00020 0.00000 0.01840 0.01779 0.61419 D52 0.15383 0.00033 0.00000 0.02778 0.02786 0.18168 D53 2.46985 -0.00003 0.00000 0.02564 0.02574 2.49559 D54 -1.76568 0.00013 0.00000 0.03495 0.03484 -1.73084 D55 3.08190 0.00009 0.00000 0.00586 0.00582 3.08772 D56 -0.60578 0.00009 0.00000 0.01280 0.01274 -0.59304 D57 1.12292 -0.00011 0.00000 0.00868 0.00887 1.13179 D58 1.00480 0.00005 0.00000 -0.01908 -0.01904 0.98576 D59 -2.68288 0.00005 0.00000 -0.01213 -0.01212 -2.69500 D60 -0.95418 -0.00015 0.00000 -0.01626 -0.01599 -0.97017 D61 0.32711 0.00015 0.00000 -0.00420 -0.00389 0.32322 D62 2.92261 0.00015 0.00000 0.00275 0.00303 2.92564 D63 -1.63187 -0.00005 0.00000 -0.00137 -0.00084 -1.63271 D64 0.48040 -0.00013 0.00000 0.00577 0.00506 0.48545 D65 -1.52025 -0.00009 0.00000 0.02306 0.02282 -1.49742 D66 1.62297 -0.00007 0.00000 0.02376 0.02338 1.64635 D67 1.98449 0.00011 0.00000 -0.01293 -0.01326 1.97123 D68 -0.01616 0.00016 0.00000 0.00436 0.00451 -0.01164 D69 3.12706 0.00018 0.00000 0.00506 0.00507 3.13213 D70 -1.14719 0.00012 0.00000 -0.01770 -0.01816 -1.16536 D71 3.13535 0.00016 0.00000 -0.00041 -0.00040 3.13495 D72 -0.00462 0.00018 0.00000 0.00029 0.00016 -0.00446 D73 -1.48803 -0.00008 0.00000 -0.02439 -0.02455 -1.51258 D74 1.65016 -0.00002 0.00000 -0.02536 -0.02549 1.62467 D75 -3.13390 -0.00011 0.00000 -0.00396 -0.00400 -3.13790 D76 0.00429 -0.00004 0.00000 -0.00492 -0.00494 -0.00065 D77 -0.00125 -0.00011 0.00000 0.00033 0.00042 -0.00083 D78 3.13695 -0.00005 0.00000 -0.00064 -0.00052 3.13643 D79 1.42477 -0.00019 0.00000 0.01709 0.01674 1.44151 D80 -1.71344 -0.00008 0.00000 0.01699 0.01669 -1.69675 D81 0.00902 -0.00020 0.00000 -0.00082 -0.00069 0.00833 D82 -3.12918 -0.00008 0.00000 -0.00091 -0.00075 -3.12993 D83 -3.13111 -0.00018 0.00000 -0.00019 -0.00019 -3.13130 D84 0.01387 -0.00007 0.00000 -0.00029 -0.00024 0.01363 D85 -0.02630 0.00004 0.00000 -0.00597 -0.00569 -0.03200 D86 2.16086 0.00006 0.00000 -0.00781 -0.00772 2.15314 D87 -2.11998 0.00008 0.00000 -0.00638 -0.00628 -2.12626 D88 -2.20608 0.00003 0.00000 -0.00600 -0.00579 -2.21186 D89 -0.01891 0.00005 0.00000 -0.00784 -0.00781 -0.02673 D90 1.98343 0.00007 0.00000 -0.00640 -0.00637 1.97706 D91 2.06616 0.00007 0.00000 -0.00693 -0.00673 2.05942 D92 -2.02986 0.00009 0.00000 -0.00877 -0.00876 -2.03862 D93 -0.02752 0.00011 0.00000 -0.00734 -0.00732 -0.03484 D94 0.00700 -0.00001 0.00000 -0.00084 -0.00086 0.00614 D95 -3.13149 -0.00007 0.00000 0.00004 0.00000 -3.13148 D96 -0.00972 0.00012 0.00000 0.00101 0.00095 -0.00877 D97 3.12877 0.00002 0.00000 0.00110 0.00100 3.12977 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.207111 0.001800 NO RMS Displacement 0.051248 0.001200 NO Predicted change in Energy=-9.574856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.176656 -1.245037 0.532870 2 6 0 -0.834164 -1.239854 0.151751 3 6 0 -1.199505 1.321498 1.355067 4 6 0 -2.464753 0.732829 1.426518 5 1 0 -2.953343 -1.262104 -0.227238 6 1 0 -2.451198 -1.732909 1.464799 7 1 0 -3.277120 1.140355 0.830016 8 1 0 -2.781892 0.282720 2.363797 9 6 0 2.894001 -0.294128 -2.564392 10 1 0 3.136258 -1.348331 -2.583057 11 6 0 2.028856 0.397439 -3.307404 12 1 0 1.376362 0.069016 -4.106060 13 1 0 -1.000637 1.963621 0.496184 14 1 0 -0.600906 -0.937111 -0.870725 15 6 0 -0.104108 0.801320 2.037545 16 1 0 0.875345 1.256948 1.918119 17 1 0 -0.267446 0.333095 3.004936 18 6 0 0.197251 -1.152480 1.091032 19 1 0 1.228668 -1.087421 0.752774 20 1 0 0.075229 -1.644470 2.051873 21 6 0 3.545730 0.646234 -1.609130 22 6 0 2.075071 1.821342 -2.862854 23 8 0 3.014147 1.914391 -1.839071 24 8 0 4.374337 0.433075 -0.768797 25 8 0 1.452246 2.765130 -3.258043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395551 0.000000 3 C 2.866694 2.853414 0.000000 4 C 2.189420 2.859253 1.397315 0.000000 5 H 1.086875 2.152915 3.500662 2.636927 0.000000 6 H 1.087145 2.140560 3.302754 2.466073 1.826690 7 H 2.643750 3.477567 2.150576 1.087121 2.644698 8 H 2.460213 3.317382 2.144888 1.087046 3.021480 9 C 6.017377 4.708614 5.893149 6.760048 6.371083 10 H 6.160091 4.822364 6.437053 7.195779 6.529973 11 C 5.927205 4.779473 5.745854 6.535673 6.088005 12 H 5.989185 4.972778 6.166661 6.767882 5.963512 13 H 3.417579 3.226236 1.090665 2.126971 3.839492 14 H 2.132577 1.091568 3.227040 3.397051 2.460418 15 C 3.278273 2.873255 1.391494 2.439404 4.183909 16 H 4.182530 3.503784 2.150860 3.416523 5.060339 17 H 3.499528 3.306963 2.137228 2.734840 4.495070 18 C 2.440398 1.397748 2.853281 3.279208 3.417030 19 H 3.416055 2.154005 3.472992 4.172361 4.298854 20 H 2.745525 2.145035 3.302644 3.534704 3.809567 21 C 6.396153 5.083454 5.635575 6.734134 6.912982 22 C 6.245862 5.188681 5.363166 6.339839 6.460576 23 O 6.523229 5.359303 5.320611 6.486794 6.949752 24 O 6.886647 5.547485 6.030573 7.189048 7.540677 25 O 6.604649 5.735352 5.513315 6.435700 6.694296 6 7 8 9 10 6 H 0.000000 7 H 3.056264 0.000000 8 H 2.231663 1.825726 0.000000 9 C 6.846578 7.187662 7.538937 0.000000 10 H 6.910333 7.679456 7.883920 1.081841 0.000000 11 C 6.883545 6.769309 7.437673 1.333719 2.190600 12 H 6.995113 6.867860 7.693880 2.193591 2.725003 13 H 4.087380 2.443683 3.079980 5.443598 6.129000 14 H 3.084080 3.790846 4.087398 3.936535 4.131292 15 C 3.501312 3.411902 2.746983 5.600579 6.039117 16 H 4.495625 4.294244 3.810923 5.154970 5.670961 17 H 3.377747 3.800011 2.595388 6.434716 6.755595 18 C 2.736947 4.170908 3.543307 4.622916 4.709039 19 H 3.803294 5.027035 4.534013 3.795555 3.851590 20 H 2.595248 4.526194 3.460419 5.574837 5.562389 21 C 7.146503 7.262566 7.480314 1.490488 2.257098 22 C 7.200582 6.538117 7.298995 2.287999 3.354285 23 O 7.354478 6.877732 7.343059 2.327677 3.348698 24 O 7.501224 7.848646 7.813282 2.438109 2.828035 25 O 7.600952 6.459026 7.462933 3.452371 4.495783 11 12 13 14 15 11 C 0.000000 12 H 1.082341 0.000000 13 H 5.108623 5.515460 0.000000 14 H 3.825451 3.922916 3.231481 0.000000 15 C 5.768980 6.361756 2.128497 3.424468 0.000000 16 H 5.419911 6.160595 2.457762 3.843289 1.086825 17 H 6.717349 7.303294 3.080588 4.092111 1.087088 18 C 5.010315 5.467368 3.390997 2.128832 2.191812 19 H 4.396607 4.996741 3.787412 2.450649 2.644668 20 H 6.058704 6.522968 4.073816 3.082060 2.452398 21 C 2.290619 3.357677 5.180473 4.499645 5.161744 22 C 1.492401 2.259292 4.556682 4.328797 5.459228 23 O 2.329794 3.350669 4.644817 4.705036 5.098097 24 O 3.456454 4.500857 5.730017 5.161476 5.297889 25 O 2.437392 2.827352 4.555576 4.860176 5.858501 16 17 18 19 20 16 H 0.000000 17 H 1.827744 0.000000 18 C 2.636140 2.466963 0.000000 19 H 2.641767 3.054252 1.087415 0.000000 20 H 3.012691 2.221828 1.086352 1.824385 0.000000 21 C 4.466029 5.993995 4.662463 3.735362 5.540275 22 C 4.961409 6.491010 5.291789 4.716997 6.337646 23 O 4.373006 6.060838 5.091768 4.349307 6.036735 24 O 4.487898 5.983077 4.839525 3.810817 5.545692 25 O 5.422185 6.935203 5.986412 5.565859 7.038179 21 22 23 24 25 21 C 0.000000 22 C 2.261755 0.000000 23 O 1.394157 1.392355 0.000000 24 O 1.199244 3.405728 2.278135 0.000000 25 O 3.404601 1.197840 2.275252 4.491485 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.456772 0.159901 -1.449506 2 6 0 -2.207089 -0.445500 -1.310419 3 6 0 -2.673775 0.725065 1.249650 4 6 0 -3.799611 1.085681 0.504708 5 1 0 -3.574714 1.006033 -2.121404 6 1 0 -4.347399 -0.454189 -1.341976 7 1 0 -3.953913 2.129397 0.242637 8 1 0 -4.717491 0.517528 0.632642 9 6 0 2.493162 -0.702712 -1.198496 10 1 0 2.458973 -1.484775 -1.945215 11 6 0 2.451466 0.622196 -1.345761 12 1 0 2.383604 1.222792 -2.243615 13 1 0 -1.852080 1.441520 1.282209 14 1 0 -1.331552 0.126393 -1.623296 15 6 0 -2.383798 -0.601607 1.553145 16 1 0 -1.472522 -0.847826 2.091793 17 1 0 -3.208312 -1.288547 1.726492 18 6 0 -1.992962 -1.493381 -0.410532 19 1 0 -0.991430 -1.897664 -0.284196 20 1 0 -2.787412 -2.216288 -0.248010 21 6 0 2.595925 -1.008165 0.256734 22 6 0 2.519160 1.238951 0.011549 23 8 0 2.612493 0.206421 0.940970 24 8 0 2.653380 -2.067873 0.815217 25 8 0 2.499126 2.394334 0.327001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0721861 0.3369151 0.3184742 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 713.7333898001 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999513 0.031006 -0.002858 0.001992 Ang= 3.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832930547 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001287970 0.000537234 -0.001020108 2 6 0.002070490 -0.000546228 0.003481042 3 6 -0.003475956 -0.000362079 -0.000001976 4 6 0.001361337 0.001100518 0.000253421 5 1 -0.000076802 -0.000014064 -0.000153291 6 1 -0.000019012 0.000275429 -0.000072689 7 1 -0.000059365 -0.000040957 -0.000002492 8 1 0.000249763 -0.000329549 -0.000119435 9 6 0.001348197 -0.002059695 0.001221993 10 1 0.000194789 -0.000300043 -0.000290563 11 6 -0.001092378 0.002476437 -0.000755159 12 1 -0.000015658 -0.000374674 0.000342042 13 1 0.000615461 -0.000062228 -0.000204428 14 1 -0.000639421 0.000289341 0.000022141 15 6 0.000595002 0.000447541 0.000250343 16 1 0.000017689 0.000218071 0.000035203 17 1 0.000255493 -0.000278822 -0.000181451 18 6 -0.001773090 -0.001097146 -0.002692566 19 1 0.000092142 0.000050957 0.000095805 20 1 -0.000163091 -0.000047594 0.000158991 21 6 0.001119963 0.000091377 0.001870716 22 6 -0.000843886 0.000063023 -0.001118030 23 8 0.000465802 -0.000703339 0.000573678 24 8 -0.001679523 0.000490176 -0.001705636 25 8 0.000164086 0.000176311 0.000012449 ------------------------------------------------------------------- Cartesian Forces: Max 0.003481042 RMS 0.001022958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942797 RMS 0.000439930 Search for a saddle point. Step number 87 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01918 -0.00675 0.00018 0.00612 0.00823 Eigenvalues --- 0.01198 0.01248 0.01426 0.01804 0.02037 Eigenvalues --- 0.02457 0.02734 0.03103 0.03267 0.03408 Eigenvalues --- 0.03793 0.04135 0.04356 0.04405 0.04621 Eigenvalues --- 0.04913 0.05132 0.05309 0.05434 0.05514 Eigenvalues --- 0.05819 0.06009 0.06185 0.06398 0.06913 Eigenvalues --- 0.07021 0.07248 0.07716 0.09350 0.09927 Eigenvalues --- 0.10234 0.10734 0.10848 0.13559 0.14293 Eigenvalues --- 0.15416 0.16858 0.17809 0.20908 0.21458 Eigenvalues --- 0.23837 0.25511 0.27315 0.28036 0.28158 Eigenvalues --- 0.28242 0.28636 0.28798 0.28934 0.29105 Eigenvalues --- 0.29272 0.29359 0.29370 0.29691 0.30367 Eigenvalues --- 0.31928 0.32741 0.37270 0.40277 0.42535 Eigenvalues --- 0.43951 0.66757 0.80308 4.48419 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52253 -0.24487 -0.20476 -0.18887 -0.18711 D4 D9 D20 D19 D21 1 -0.17295 0.17188 0.17168 0.17026 0.16971 RFO step: Lambda0=2.135857322D-06 Lambda=-6.78292566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07337168 RMS(Int)= 0.00279479 Iteration 2 RMS(Cart)= 0.00343296 RMS(Int)= 0.00096741 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00096739 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.00124 0.00000 -0.00166 -0.00191 2.63530 R2 4.13740 0.00001 0.00000 0.06250 0.06203 4.19944 R3 2.05390 0.00016 0.00000 0.00089 0.00089 2.05479 R4 2.05441 -0.00018 0.00000 -0.00128 -0.00128 2.05313 R5 8.89799 -0.00036 0.00000 -0.06810 -0.06810 8.82989 R6 2.06276 -0.00008 0.00000 -0.00417 -0.00417 2.05860 R7 2.64136 -0.00294 0.00000 -0.04127 -0.04114 2.60022 R8 2.64054 -0.00196 0.00000 -0.03701 -0.03693 2.60361 R9 10.85809 -0.00003 0.00000 -0.03330 -0.03320 10.82489 R10 2.06106 0.00024 0.00000 0.00133 0.00133 2.06239 R11 2.62954 0.00080 0.00000 0.02913 0.02917 2.65871 R12 2.05436 0.00003 0.00000 0.00089 0.00089 2.05526 R13 2.05422 -0.00004 0.00000 0.00150 0.00150 2.05571 R14 2.04438 0.00034 0.00000 0.00507 0.00507 2.04946 R15 2.52036 0.00227 0.00000 -0.00394 -0.00325 2.51711 R16 2.81661 -0.00004 0.00000 0.00411 0.00416 2.82077 R17 2.04533 -0.00013 0.00000 -0.00289 -0.00289 2.04244 R18 2.82023 -0.00031 0.00000 -0.00569 -0.00527 2.81496 R19 2.05380 0.00010 0.00000 -0.00026 -0.00026 2.05354 R20 2.05430 -0.00008 0.00000 -0.00236 -0.00236 2.05194 R21 4.14192 0.00071 0.00000 0.02355 0.02383 4.16575 R22 2.05492 0.00006 0.00000 -0.00197 -0.00197 2.05294 R23 2.05291 0.00018 0.00000 0.00242 0.00242 2.05532 R24 2.63457 -0.00021 0.00000 -0.00169 -0.00242 2.63216 R25 2.26624 -0.00244 0.00000 -0.01381 -0.01381 2.25243 R26 2.63117 0.00082 0.00000 0.00597 0.00547 2.63664 R27 2.26359 0.00005 0.00000 0.00131 0.00131 2.26490 A1 1.80770 0.00052 0.00000 -0.00283 -0.00614 1.80156 A2 2.09036 0.00012 0.00000 0.00045 0.00117 2.09153 A3 2.06997 -0.00021 0.00000 -0.00088 -0.00107 2.06890 A4 1.77788 -0.00031 0.00000 0.01938 0.02024 1.79812 A5 1.59308 -0.00020 0.00000 -0.02663 -0.02491 1.56817 A6 1.99544 0.00006 0.00000 0.00521 0.00503 2.00047 A7 2.73875 -0.00053 0.00000 -0.07870 -0.07909 2.65966 A8 2.05150 -0.00085 0.00000 -0.01168 -0.01243 2.03907 A9 2.12536 0.00062 0.00000 0.00926 0.00894 2.13430 A10 0.69939 0.00032 0.00000 -0.05914 -0.05708 0.64231 A11 1.36006 -0.00013 0.00000 0.06703 0.06894 1.42900 A12 2.04254 0.00020 0.00000 0.02772 0.02580 2.06834 A13 2.07430 0.00010 0.00000 0.03612 0.03653 2.11083 A14 2.04137 0.00027 0.00000 -0.01976 -0.02142 2.01996 A15 2.12968 0.00012 0.00000 0.01337 0.01293 2.14260 A16 0.86745 -0.00017 0.00000 0.03919 0.04063 0.90809 A17 1.46617 -0.00027 0.00000 -0.02512 -0.02615 1.44003 A18 2.05193 -0.00046 0.00000 0.02181 0.02263 2.07456 A19 1.81374 -0.00033 0.00000 -0.02013 -0.02312 1.79062 A20 1.78546 0.00033 0.00000 -0.02177 -0.02070 1.76475 A21 1.58706 -0.00023 0.00000 0.01727 0.01868 1.60574 A22 2.08364 -0.00012 0.00000 0.00717 0.00699 2.09063 A23 2.07453 0.00024 0.00000 0.00576 0.00615 2.08068 A24 1.99359 0.00003 0.00000 0.00112 0.00086 1.99445 A25 1.56233 0.00016 0.00000 -0.00912 -0.00886 1.55347 A26 1.48259 0.00008 0.00000 0.03238 0.03216 1.51474 A27 1.67421 -0.00036 0.00000 -0.02606 -0.02595 1.64825 A28 2.26650 0.00014 0.00000 -0.00044 0.00021 2.26670 A29 2.12696 0.00029 0.00000 0.00492 0.00423 2.13119 A30 1.88972 -0.00044 0.00000 -0.00449 -0.00444 1.88528 A31 1.56659 0.00010 0.00000 -0.03614 -0.03657 1.53002 A32 1.88478 -0.00001 0.00000 0.07050 0.07042 1.95519 A33 1.18343 0.00003 0.00000 -0.02693 -0.02597 1.15746 A34 2.27155 -0.00033 0.00000 -0.00407 -0.00321 2.26834 A35 1.88461 0.00021 0.00000 0.00668 0.00562 1.89023 A36 2.12702 0.00013 0.00000 -0.00265 -0.00259 2.12443 A37 2.09304 -0.00004 0.00000 -0.00776 -0.00691 2.08613 A38 2.07053 0.00012 0.00000 0.00301 0.00287 2.07340 A39 1.80253 0.00001 0.00000 0.00278 -0.00105 1.80148 A40 1.99738 -0.00003 0.00000 0.00118 0.00093 1.99830 A41 1.77455 0.00015 0.00000 0.02238 0.02388 1.79842 A42 1.59181 -0.00025 0.00000 -0.01858 -0.01698 1.57483 A43 1.81776 -0.00019 0.00000 -0.01265 -0.01636 1.80140 A44 2.08819 0.00004 0.00000 0.01674 0.01711 2.10530 A45 2.07506 0.00002 0.00000 -0.01812 -0.01769 2.05737 A46 1.78381 0.00016 0.00000 -0.00227 -0.00027 1.78354 A47 1.57711 -0.00007 0.00000 0.00542 0.00629 1.58340 A48 1.99189 0.00000 0.00000 0.00585 0.00553 1.99743 A49 1.87702 0.00004 0.00000 0.00168 0.00193 1.87895 A50 2.26409 0.00004 0.00000 0.00837 0.00822 2.27231 A51 2.14207 -0.00008 0.00000 -0.01001 -0.01015 2.13191 A52 1.87934 -0.00049 0.00000 -0.00268 -0.00190 1.87744 A53 2.26188 0.00046 0.00000 0.00946 0.00899 2.27087 A54 2.14197 0.00003 0.00000 -0.00673 -0.00718 2.13478 A55 1.89404 0.00068 0.00000 -0.00119 -0.00155 1.89250 D1 -1.41876 0.00005 0.00000 -0.07267 -0.07292 -1.49168 D2 -1.63044 0.00014 0.00000 -0.11332 -0.11091 -1.74135 D3 1.12376 0.00009 0.00000 -0.03384 -0.03380 1.08996 D4 0.54375 0.00009 0.00000 -0.05016 -0.05133 0.49242 D5 0.33207 0.00019 0.00000 -0.09081 -0.08932 0.24275 D6 3.08627 0.00013 0.00000 -0.01133 -0.01221 3.07405 D7 3.13522 0.00005 0.00000 -0.03911 -0.03954 3.09568 D8 2.92354 0.00014 0.00000 -0.07976 -0.07752 2.84601 D9 -0.60545 0.00009 0.00000 -0.00027 -0.00042 -0.60587 D10 -0.03183 0.00042 0.00000 0.12639 0.12642 0.09460 D11 2.14719 0.00028 0.00000 0.11572 0.11573 2.26292 D12 -2.12784 0.00030 0.00000 0.11855 0.11852 -2.00932 D13 -2.21235 0.00020 0.00000 0.11854 0.11876 -2.09359 D14 -0.03334 0.00006 0.00000 0.10787 0.10807 0.07473 D15 1.97482 0.00007 0.00000 0.11070 0.11085 2.08567 D16 2.06022 0.00023 0.00000 0.11725 0.11745 2.17767 D17 -2.04395 0.00009 0.00000 0.10658 0.10675 -1.93720 D18 -0.03579 0.00010 0.00000 0.10941 0.10954 0.07374 D19 -2.17993 0.00016 0.00000 -0.01539 -0.01652 -2.19645 D20 0.09084 0.00028 0.00000 -0.01748 -0.01787 0.07296 D21 1.97396 -0.00014 0.00000 -0.01784 -0.01881 1.95515 D22 -1.88634 0.00005 0.00000 0.06489 0.06680 -1.81954 D23 0.38443 0.00016 0.00000 0.06280 0.06545 0.44988 D24 2.26755 -0.00025 0.00000 0.06244 0.06451 2.33207 D25 1.47400 -0.00007 0.00000 -0.05867 -0.05808 1.41592 D26 -2.53842 0.00004 0.00000 -0.06076 -0.05943 -2.59785 D27 -0.65529 -0.00037 0.00000 -0.06112 -0.06037 -0.71566 D28 -1.09769 0.00037 0.00000 -0.08377 -0.08422 -1.18191 D29 -3.07383 0.00029 0.00000 -0.08039 -0.08062 3.12873 D30 0.62020 0.00018 0.00000 -0.09095 -0.09202 0.52818 D31 1.81587 0.00008 0.00000 -0.11010 -0.10751 1.70837 D32 -0.16027 0.00001 0.00000 -0.10672 -0.10391 -0.26418 D33 -2.74942 -0.00011 0.00000 -0.11728 -0.11531 -2.86473 D34 1.65839 0.00009 0.00000 -0.01293 -0.01397 1.64443 D35 -0.31775 0.00001 0.00000 -0.00955 -0.01037 -0.32811 D36 -2.90690 -0.00010 0.00000 -0.02010 -0.02176 -2.92867 D37 0.66980 0.00021 0.00000 -0.05797 -0.05855 0.61126 D38 -1.30316 0.00010 0.00000 -0.01984 -0.01976 -1.32292 D39 2.39697 -0.00018 0.00000 -0.04749 -0.04818 2.34879 D40 1.66035 0.00013 0.00000 -0.00969 -0.01042 1.64993 D41 -0.31262 0.00001 0.00000 0.02844 0.02838 -0.28424 D42 -2.89568 -0.00027 0.00000 0.00079 -0.00005 -2.89572 D43 -1.10631 0.00042 0.00000 -0.06009 -0.05968 -1.16599 D44 -3.07927 0.00031 0.00000 -0.02196 -0.02089 -3.10016 D45 0.62086 0.00003 0.00000 -0.04960 -0.04931 0.57155 D46 -1.97249 0.00029 0.00000 -0.00648 -0.00606 -1.97856 D47 0.34141 -0.00003 0.00000 -0.00609 -0.00553 0.33588 D48 2.39817 0.00011 0.00000 -0.03350 -0.03377 2.36440 D49 2.52671 0.00006 0.00000 0.03263 0.03190 2.55861 D50 -1.44257 -0.00026 0.00000 0.03303 0.03244 -1.41013 D51 0.61419 -0.00012 0.00000 0.00562 0.00419 0.61838 D52 0.18168 0.00030 0.00000 0.00286 0.00197 0.18365 D53 2.49559 -0.00003 0.00000 0.00325 0.00250 2.49809 D54 -1.73084 0.00012 0.00000 -0.02415 -0.02574 -1.75658 D55 3.08772 0.00001 0.00000 -0.02494 -0.02557 3.06215 D56 -0.59304 0.00008 0.00000 -0.03179 -0.03153 -0.62457 D57 1.13179 -0.00017 0.00000 -0.05118 -0.05133 1.08046 D58 0.98576 0.00004 0.00000 -0.05507 -0.05543 0.93033 D59 -2.69500 0.00011 0.00000 -0.06192 -0.06139 -2.75639 D60 -0.97017 -0.00014 0.00000 -0.08131 -0.08119 -1.05136 D61 0.32322 0.00016 0.00000 -0.06717 -0.06731 0.25591 D62 2.92564 0.00023 0.00000 -0.07402 -0.07327 2.85237 D63 -1.63271 -0.00002 0.00000 -0.09340 -0.09307 -1.72578 D64 0.48545 -0.00019 0.00000 0.00427 0.00405 0.48950 D65 -1.49742 -0.00014 0.00000 -0.05678 -0.05680 -1.55422 D66 1.64635 -0.00015 0.00000 -0.03814 -0.03822 1.60813 D67 1.97123 0.00006 0.00000 0.01975 0.01954 1.99077 D68 -0.01164 0.00011 0.00000 -0.04130 -0.04131 -0.05296 D69 3.13213 0.00010 0.00000 -0.02266 -0.02273 3.10940 D70 -1.16536 0.00014 0.00000 0.02098 0.02077 -1.14458 D71 3.13495 0.00019 0.00000 -0.04007 -0.04008 3.09487 D72 -0.00446 0.00018 0.00000 -0.02142 -0.02149 -0.02595 D73 -1.51258 -0.00006 0.00000 0.00052 0.00070 -1.51188 D74 1.62467 0.00002 0.00000 0.00913 0.00929 1.63396 D75 -3.13790 -0.00006 0.00000 0.02702 0.02702 -3.11088 D76 -0.00065 0.00002 0.00000 0.03562 0.03561 0.03497 D77 -0.00083 -0.00013 0.00000 0.02588 0.02589 0.02506 D78 3.13643 -0.00006 0.00000 0.03449 0.03448 -3.11228 D79 1.44151 -0.00015 0.00000 -0.04475 -0.04533 1.39618 D80 -1.69675 -0.00006 0.00000 -0.06313 -0.06369 -1.76044 D81 0.00833 -0.00018 0.00000 0.01007 0.01021 0.01854 D82 -3.12993 -0.00009 0.00000 -0.00831 -0.00815 -3.13807 D83 -3.13130 -0.00019 0.00000 0.02685 0.02696 -3.10434 D84 0.01363 -0.00009 0.00000 0.00847 0.00860 0.02223 D85 -0.03200 0.00006 0.00000 0.13970 0.14018 0.10818 D86 2.15314 0.00009 0.00000 0.15184 0.15201 2.30515 D87 -2.12626 0.00009 0.00000 0.15893 0.15921 -1.96705 D88 -2.21186 0.00004 0.00000 0.13748 0.13782 -2.07405 D89 -0.02673 0.00007 0.00000 0.14962 0.14965 0.12292 D90 1.97706 0.00007 0.00000 0.15671 0.15684 2.13390 D91 2.05942 0.00011 0.00000 0.13799 0.13828 2.19770 D92 -2.03862 0.00014 0.00000 0.15014 0.15011 -1.88851 D93 -0.03484 0.00014 0.00000 0.15722 0.15730 0.12247 D94 0.00614 0.00002 0.00000 -0.01914 -0.01911 -0.01297 D95 -3.13148 -0.00005 0.00000 -0.02706 -0.02691 3.12479 D96 -0.00877 0.00009 0.00000 0.00658 0.00650 -0.00227 D97 3.12977 0.00001 0.00000 0.02345 0.02315 -3.13027 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.340269 0.001800 NO RMS Displacement 0.073521 0.001200 NO Predicted change in Energy=-2.332070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166386 -1.215500 0.460070 2 6 0 -0.803234 -1.251171 0.168033 3 6 0 -1.168613 1.314395 1.340963 4 6 0 -2.419898 0.750940 1.463676 5 1 0 -2.891974 -1.173222 -0.348667 6 1 0 -2.518136 -1.715897 1.358005 7 1 0 -3.256065 1.165162 0.905010 8 1 0 -2.699691 0.278531 2.402790 9 6 0 2.877866 -0.276492 -2.539819 10 1 0 3.134940 -1.330106 -2.537177 11 6 0 2.031723 0.394072 -3.319949 12 1 0 1.439696 0.052171 -4.157064 13 1 0 -1.027706 1.973238 0.482384 14 1 0 -0.512165 -1.001814 -0.851680 15 6 0 -0.034495 0.800126 1.995755 16 1 0 0.940311 1.240364 1.803829 17 1 0 -0.150499 0.379140 2.989921 18 6 0 0.159795 -1.226522 1.150521 19 1 0 1.214384 -1.267483 0.892901 20 1 0 -0.085509 -1.666898 2.114282 21 6 0 3.479416 0.689374 -1.573713 22 6 0 2.014373 1.816302 -2.877341 23 8 0 2.912602 1.938293 -1.816670 24 8 0 4.297842 0.518702 -0.724147 25 8 0 1.393196 2.749463 -3.301406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394540 0.000000 3 C 2.858652 2.844537 0.000000 4 C 2.222246 2.881101 1.377772 0.000000 5 H 1.087346 2.153111 3.465987 2.685115 0.000000 6 H 1.086468 2.138433 3.317254 2.471053 1.829476 7 H 2.655734 3.521104 2.137705 1.087595 2.678117 8 H 2.508127 3.306157 2.131828 1.087837 3.116902 9 C 5.943530 4.672575 5.827982 6.719367 6.236692 10 H 6.091033 4.778452 6.368196 7.154985 6.413882 11 C 5.873958 4.786421 5.728284 6.544261 5.960513 12 H 5.994059 5.043401 6.214884 6.854010 5.896511 13 H 3.386021 3.247463 1.091369 2.096460 3.750514 14 H 2.121979 1.089363 3.256291 3.474545 2.438420 15 C 3.311500 2.852954 1.406928 2.444519 4.189941 16 H 4.181928 3.453046 2.160390 3.412660 5.014484 17 H 3.606497 3.323707 2.151818 2.760042 4.590390 18 C 2.426512 1.375978 2.873534 3.265462 3.400544 19 H 3.408760 2.143941 3.541966 4.196167 4.290985 20 H 2.696336 2.115620 3.264850 3.423244 3.766441 21 C 6.296022 5.014029 5.521789 6.635618 6.750156 22 C 6.148892 5.159709 5.308238 6.296204 6.277236 23 O 6.397349 5.283859 5.197712 6.372287 6.747568 24 O 6.796769 5.472606 5.897451 7.068843 7.395745 25 O 6.522289 5.732921 5.493075 6.421821 6.516810 6 7 8 9 10 6 H 0.000000 7 H 3.008363 0.000000 8 H 2.258823 1.827297 0.000000 9 C 6.810415 7.181248 7.473056 0.000000 10 H 6.875940 7.675934 7.812420 1.084526 0.000000 11 C 6.858312 6.812162 7.426262 1.331998 2.191487 12 H 7.014734 6.993819 7.759990 2.189025 2.721870 13 H 4.074042 2.407733 3.058680 5.426647 6.112075 14 H 3.068638 3.912893 4.125060 3.855933 4.031136 15 C 3.592433 3.420743 2.746089 5.496580 5.927114 16 H 4.571553 4.292214 3.812282 4.992219 5.501640 17 H 3.557814 3.822201 2.617866 6.338680 6.653153 18 C 2.730175 4.177143 3.465548 4.680713 4.739339 19 H 3.788021 5.089481 4.471007 3.941168 3.931653 20 H 2.547946 4.419879 3.271372 5.689945 5.667521 21 C 7.095839 7.192853 7.359533 1.492689 2.263896 22 C 7.138503 6.519791 7.243405 2.288959 3.357271 23 O 7.274929 6.786584 7.215018 2.330113 3.354251 24 O 7.469026 7.754584 7.668173 2.438306 2.838576 25 O 7.546395 6.466805 7.442787 3.455527 4.501178 11 12 13 14 15 11 C 0.000000 12 H 1.080811 0.000000 13 H 5.129484 5.594913 0.000000 14 H 3.809491 3.980730 3.300977 0.000000 15 C 5.717591 6.371017 2.157070 3.403387 0.000000 16 H 5.306646 6.098642 2.481212 3.766800 1.086689 17 H 6.676584 7.329053 3.098125 4.098260 1.085841 18 C 5.110337 5.607464 3.477792 2.123872 2.204421 19 H 4.601839 5.224404 3.962041 2.468828 2.655371 20 H 6.185559 6.679164 4.098954 3.069414 2.470397 21 C 2.287435 3.352639 5.117616 4.394789 5.010084 22 C 1.489611 2.253908 4.535044 4.292840 5.383079 23 O 2.328179 3.347290 4.562116 4.615677 4.951302 24 O 3.448046 4.491277 5.650917 5.046227 5.123106 25 O 2.440476 2.830140 4.558548 4.868639 5.822210 16 17 18 19 20 16 H 0.000000 17 H 1.827125 0.000000 18 C 2.668623 2.461265 0.000000 19 H 2.682202 2.995290 1.086371 0.000000 20 H 3.098526 2.226486 1.087631 1.827847 0.000000 21 C 4.261271 5.839459 4.702339 3.878640 5.644645 22 C 4.837217 6.416920 5.377909 4.936035 6.438827 23 O 4.181513 5.909049 5.137920 4.527994 6.118697 24 O 4.264326 5.796681 4.866582 3.913186 5.661033 25 O 5.342837 6.897986 6.095030 5.810340 7.142863 21 22 23 24 25 21 C 0.000000 22 C 2.261806 0.000000 23 O 1.392877 1.395250 0.000000 24 O 1.191937 3.396211 2.264450 0.000000 25 O 3.403117 1.198532 2.273991 4.478340 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.380830 0.300845 -1.461140 2 6 0 -2.190971 -0.412399 -1.318810 3 6 0 -2.619172 0.695885 1.265709 4 6 0 -3.755013 1.079016 0.586496 5 1 0 -3.402945 1.199635 -2.072703 6 1 0 -4.320202 -0.243692 -1.422760 7 1 0 -3.932368 2.132254 0.381322 8 1 0 -4.660380 0.484579 0.688207 9 6 0 2.470814 -0.707376 -1.201734 10 1 0 2.421918 -1.482859 -1.958326 11 6 0 2.483254 0.617711 -1.336670 12 1 0 2.491386 1.224418 -2.231093 13 1 0 -1.825563 1.443004 1.321261 14 1 0 -1.277058 0.087183 -1.638019 15 6 0 -2.303157 -0.650936 1.521940 16 1 0 -1.357458 -0.898157 1.996732 17 1 0 -3.109596 -1.345838 1.735997 18 6 0 -2.086207 -1.510534 -0.496351 19 1 0 -1.148796 -2.053510 -0.414870 20 1 0 -2.974147 -2.120600 -0.346942 21 6 0 2.529968 -1.023630 0.255869 22 6 0 2.514172 1.226070 0.022700 23 8 0 2.543617 0.183921 0.949944 24 8 0 2.566441 -2.076315 0.813756 25 8 0 2.529699 2.378102 0.352943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643967 0.3433031 0.3244743 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 715.6047577660 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012245 0.000612 0.005388 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.831607743 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 0.001807903 -0.001174104 0.000453451 2 6 -0.014056297 -0.005325037 -0.011763827 3 6 0.013843336 0.004538910 0.004070470 4 6 -0.010514747 -0.003234231 0.002676488 5 1 0.000205480 0.000038835 0.000307778 6 1 -0.000763180 0.001119704 0.000447037 7 1 0.000218682 -0.000150387 0.000264949 8 1 0.000194997 -0.001810534 -0.001073385 9 6 0.002765632 -0.003281873 0.003354131 10 1 0.000659039 0.001804838 -0.000913732 11 6 -0.002561041 0.002291296 -0.003061330 12 1 -0.001677481 -0.001061171 0.000170202 13 1 0.004336962 -0.001644005 -0.000356243 14 1 0.001655341 0.002471143 -0.000660299 15 6 -0.007413413 0.003146643 -0.006071653 16 1 -0.000019365 0.000472062 0.000196392 17 1 -0.000250225 -0.000575386 0.000105863 18 6 0.009046638 0.001117497 0.011141365 19 1 0.000634481 0.001031463 0.000005760 20 1 0.001406462 0.000130122 0.000076328 21 6 -0.006855086 0.002395674 -0.004510529 22 6 0.002535121 0.004301920 -0.000216872 23 8 -0.001956991 -0.000916924 -0.002108344 24 8 0.007330613 -0.003618189 0.007403944 25 8 -0.000572860 -0.002068267 0.000062057 ------------------------------------------------------------------- Cartesian Forces: Max 0.014056297 RMS 0.004273528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014247447 RMS 0.001920780 Search for a saddle point. Step number 88 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01920 0.00015 0.00113 0.00606 0.00858 Eigenvalues --- 0.01198 0.01263 0.01419 0.01812 0.02030 Eigenvalues --- 0.02461 0.02762 0.03184 0.03276 0.03405 Eigenvalues --- 0.03789 0.04152 0.04358 0.04454 0.04647 Eigenvalues --- 0.04915 0.05168 0.05298 0.05433 0.05609 Eigenvalues --- 0.05876 0.06037 0.06252 0.06420 0.06956 Eigenvalues --- 0.07036 0.07260 0.07722 0.09359 0.09907 Eigenvalues --- 0.10243 0.10744 0.10855 0.13571 0.14319 Eigenvalues --- 0.15361 0.16905 0.17861 0.20927 0.21474 Eigenvalues --- 0.23793 0.25513 0.27342 0.28037 0.28163 Eigenvalues --- 0.28247 0.28663 0.28805 0.28943 0.29107 Eigenvalues --- 0.29278 0.29358 0.29370 0.29687 0.30408 Eigenvalues --- 0.32007 0.32970 0.37476 0.40373 0.42541 Eigenvalues --- 0.43953 0.66949 0.80324 4.46893 Eigenvectors required to have negative eigenvalues: R2 D45 D39 D42 R21 1 0.52482 -0.24829 -0.20369 -0.18998 -0.18954 D4 D9 D20 D19 D21 1 -0.17246 0.17211 0.16815 0.16794 0.16722 RFO step: Lambda0=3.437657301D-06 Lambda=-2.59201842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02810086 RMS(Int)= 0.00046187 Iteration 2 RMS(Cart)= 0.00050977 RMS(Int)= 0.00018898 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00018898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63530 -0.00057 0.00000 0.00223 0.00230 2.63760 R2 4.19944 0.00090 0.00000 -0.02454 -0.02437 4.17506 R3 2.05479 -0.00036 0.00000 -0.00051 -0.00051 2.05428 R4 2.05313 0.00010 0.00000 0.00095 0.00095 2.05408 R5 8.82989 0.00050 0.00000 0.01497 0.01506 8.84494 R6 2.05860 0.00163 0.00000 0.00358 0.00358 2.06217 R7 2.60022 0.01425 0.00000 0.04055 0.04049 2.64072 R8 2.60361 0.01135 0.00000 0.03308 0.03308 2.63669 R9 10.82489 -0.00065 0.00000 -0.02217 -0.02223 10.80265 R10 2.06239 -0.00015 0.00000 -0.00051 -0.00051 2.06188 R11 2.65871 -0.00863 0.00000 -0.03090 -0.03094 2.62777 R12 2.05526 -0.00036 0.00000 -0.00151 -0.00151 2.05374 R13 2.05571 -0.00019 0.00000 -0.00130 -0.00130 2.05442 R14 2.04946 -0.00160 0.00000 -0.00547 -0.00547 2.04398 R15 2.51711 0.00416 0.00000 0.00803 0.00809 2.52520 R16 2.82077 -0.00019 0.00000 -0.00161 -0.00163 2.81915 R17 2.04244 0.00112 0.00000 0.00300 0.00300 2.04544 R18 2.81496 0.00060 0.00000 0.00428 0.00431 2.81926 R19 2.05354 0.00014 0.00000 0.00095 0.00095 2.05450 R20 2.05194 0.00035 0.00000 0.00232 0.00232 2.05427 R21 4.16575 -0.00021 0.00000 0.00240 0.00219 4.16794 R22 2.05294 0.00057 0.00000 0.00104 0.00104 2.05398 R23 2.05532 -0.00030 0.00000 -0.00233 -0.00233 2.05299 R24 2.63216 0.00143 0.00000 0.00148 0.00146 2.63361 R25 2.25243 0.01083 0.00000 0.01500 0.01500 2.26743 R26 2.63664 -0.00059 0.00000 -0.00632 -0.00632 2.63032 R27 2.26490 -0.00134 0.00000 -0.00073 -0.00073 2.26416 A1 1.80156 0.00038 0.00000 0.00987 0.00968 1.81124 A2 2.09153 -0.00076 0.00000 -0.00636 -0.00630 2.08523 A3 2.06890 0.00118 0.00000 0.00663 0.00653 2.07543 A4 1.79812 0.00040 0.00000 -0.01155 -0.01159 1.78653 A5 1.56817 -0.00132 0.00000 0.01052 0.01062 1.57879 A6 2.00047 -0.00012 0.00000 -0.00436 -0.00434 1.99613 A7 2.65966 0.00175 0.00000 0.00847 0.00827 2.66794 A8 2.03907 0.00174 0.00000 0.01512 0.01485 2.05392 A9 2.13430 -0.00064 0.00000 -0.00444 -0.00441 2.12989 A10 0.64231 -0.00008 0.00000 -0.00797 -0.00786 0.63446 A11 1.42900 -0.00120 0.00000 -0.00933 -0.00928 1.41972 A12 2.06834 -0.00138 0.00000 -0.01936 -0.01954 2.04880 A13 2.11083 -0.00092 0.00000 -0.01009 -0.00989 2.10094 A14 2.01996 0.00119 0.00000 0.03344 0.03221 2.05217 A15 2.14260 0.00016 0.00000 -0.00383 -0.00377 2.13883 A16 0.90809 -0.00143 0.00000 -0.05313 -0.05239 0.85570 A17 1.44003 0.00061 0.00000 0.01564 0.01544 1.45546 A18 2.07456 -0.00160 0.00000 -0.03927 -0.03868 2.03588 A19 1.79062 -0.00037 0.00000 0.00562 0.00532 1.79594 A20 1.76475 -0.00047 0.00000 0.00591 0.00587 1.77062 A21 1.60574 -0.00019 0.00000 -0.00159 -0.00130 1.60444 A22 2.09063 0.00052 0.00000 0.00198 0.00199 2.09261 A23 2.08068 0.00006 0.00000 -0.00957 -0.00956 2.07112 A24 1.99445 -0.00008 0.00000 0.00221 0.00216 1.99661 A25 1.55347 0.00006 0.00000 0.00503 0.00509 1.55856 A26 1.51474 -0.00016 0.00000 0.00143 0.00152 1.51626 A27 1.64825 -0.00006 0.00000 -0.00196 -0.00211 1.64614 A28 2.26670 0.00015 0.00000 0.00753 0.00755 2.27425 A29 2.13119 -0.00032 0.00000 -0.00643 -0.00644 2.12475 A30 1.88528 0.00017 0.00000 -0.00107 -0.00109 1.88419 A31 1.53002 -0.00093 0.00000 0.01277 0.01276 1.54278 A32 1.95519 0.00051 0.00000 -0.02592 -0.02601 1.92918 A33 1.15746 -0.00001 0.00000 0.00493 0.00514 1.16260 A34 2.26834 0.00028 0.00000 -0.00103 -0.00103 2.26731 A35 1.89023 -0.00060 0.00000 -0.00231 -0.00236 1.88788 A36 2.12443 0.00033 0.00000 0.00358 0.00354 2.12797 A37 2.08613 -0.00111 0.00000 -0.00127 -0.00119 2.08494 A38 2.07340 0.00036 0.00000 0.00481 0.00478 2.07819 A39 1.80148 0.00268 0.00000 0.01036 0.01020 1.81168 A40 1.99830 0.00039 0.00000 -0.00198 -0.00202 1.99628 A41 1.79842 -0.00042 0.00000 -0.01137 -0.01137 1.78706 A42 1.57483 -0.00164 0.00000 -0.00225 -0.00217 1.57266 A43 1.80140 -0.00181 0.00000 -0.00268 -0.00288 1.79852 A44 2.10530 0.00063 0.00000 -0.00427 -0.00428 2.10102 A45 2.05737 0.00050 0.00000 0.01100 0.01103 2.06841 A46 1.78354 0.00006 0.00000 -0.00271 -0.00267 1.78087 A47 1.58340 0.00080 0.00000 -0.00168 -0.00156 1.58184 A48 1.99743 -0.00060 0.00000 -0.00262 -0.00265 1.99478 A49 1.87895 -0.00089 0.00000 0.00070 0.00069 1.87964 A50 2.27231 -0.00189 0.00000 -0.01184 -0.01185 2.26046 A51 2.13191 0.00278 0.00000 0.01111 0.01111 2.14302 A52 1.87744 -0.00023 0.00000 0.00087 0.00087 1.87830 A53 2.27087 -0.00150 0.00000 -0.01178 -0.01186 2.25901 A54 2.13478 0.00175 0.00000 0.01116 0.01108 2.14586 A55 1.89250 0.00158 0.00000 0.00214 0.00214 1.89464 D1 -1.49168 -0.00025 0.00000 0.03010 0.03037 -1.46131 D2 -1.74135 -0.00023 0.00000 0.03598 0.03624 -1.70511 D3 1.08996 -0.00150 0.00000 0.00117 0.00127 1.09123 D4 0.49242 0.00014 0.00000 0.01952 0.01960 0.51201 D5 0.24275 0.00016 0.00000 0.02540 0.02547 0.26822 D6 3.07405 -0.00111 0.00000 -0.00941 -0.00950 3.06456 D7 3.09568 0.00072 0.00000 0.00997 0.01006 3.10574 D8 2.84601 0.00075 0.00000 0.01585 0.01593 2.86195 D9 -0.60587 -0.00053 0.00000 -0.01896 -0.01903 -0.62490 D10 0.09460 -0.00092 0.00000 -0.02976 -0.02981 0.06479 D11 2.26292 -0.00068 0.00000 -0.02301 -0.02310 2.23981 D12 -2.00932 -0.00087 0.00000 -0.02034 -0.02042 -2.02974 D13 -2.09359 -0.00042 0.00000 -0.02185 -0.02181 -2.11540 D14 0.07473 -0.00019 0.00000 -0.01510 -0.01510 0.05962 D15 2.08567 -0.00037 0.00000 -0.01243 -0.01242 2.07326 D16 2.17767 0.00000 0.00000 -0.01880 -0.01873 2.15894 D17 -1.93720 0.00024 0.00000 -0.01205 -0.01202 -1.94923 D18 0.07374 0.00005 0.00000 -0.00938 -0.00934 0.06441 D19 -2.19645 -0.00016 0.00000 0.00947 0.00943 -2.18702 D20 0.07296 -0.00001 0.00000 0.01649 0.01647 0.08943 D21 1.95515 0.00016 0.00000 0.01557 0.01554 1.97069 D22 -1.81954 -0.00050 0.00000 0.00152 0.00146 -1.81808 D23 0.44988 -0.00035 0.00000 0.00854 0.00850 0.45838 D24 2.33207 -0.00018 0.00000 0.00763 0.00757 2.33964 D25 1.41592 0.00114 0.00000 0.03506 0.03521 1.45113 D26 -2.59785 0.00130 0.00000 0.04208 0.04225 -2.55560 D27 -0.71566 0.00146 0.00000 0.04117 0.04132 -0.67434 D28 -1.18191 -0.00018 0.00000 0.02680 0.02658 -1.15534 D29 3.12873 0.00078 0.00000 0.03439 0.03422 -3.12024 D30 0.52818 -0.00011 0.00000 0.02674 0.02652 0.55470 D31 1.70837 0.00013 0.00000 0.01877 0.01866 1.72702 D32 -0.26418 0.00108 0.00000 0.02636 0.02630 -0.23788 D33 -2.86473 0.00019 0.00000 0.01871 0.01860 -2.84613 D34 1.64443 -0.00094 0.00000 -0.00269 -0.00247 1.64196 D35 -0.32811 0.00002 0.00000 0.00490 0.00517 -0.32294 D36 -2.92867 -0.00087 0.00000 -0.00275 -0.00253 -2.93119 D37 0.61126 -0.00027 0.00000 0.02496 0.02490 0.63615 D38 -1.32292 0.00033 0.00000 0.01281 0.01295 -1.30997 D39 2.34879 -0.00070 0.00000 0.02340 0.02346 2.37225 D40 1.64993 -0.00166 0.00000 -0.02625 -0.02690 1.62303 D41 -0.28424 -0.00106 0.00000 -0.03841 -0.03885 -0.32309 D42 -2.89572 -0.00209 0.00000 -0.02782 -0.02834 -2.92406 D43 -1.16599 -0.00053 0.00000 0.01376 0.01381 -1.15217 D44 -3.10016 0.00007 0.00000 0.00160 0.00186 -3.09829 D45 0.57155 -0.00096 0.00000 0.01219 0.01238 0.58392 D46 -1.97856 0.00021 0.00000 0.01899 0.01933 -1.95923 D47 0.33588 0.00021 0.00000 0.01617 0.01644 0.35233 D48 2.36440 0.00043 0.00000 0.02882 0.02910 2.39350 D49 2.55861 -0.00136 0.00000 -0.00817 -0.00863 2.54998 D50 -1.41013 -0.00135 0.00000 -0.01100 -0.01152 -1.42165 D51 0.61838 -0.00114 0.00000 0.00166 0.00114 0.61952 D52 0.18365 0.00056 0.00000 0.02188 0.02212 0.20577 D53 2.49809 0.00056 0.00000 0.01905 0.01923 2.51732 D54 -1.75658 0.00078 0.00000 0.03171 0.03189 -1.72469 D55 3.06215 -0.00012 0.00000 0.00151 0.00165 3.06380 D56 -0.62457 -0.00071 0.00000 0.00404 0.00420 -0.62037 D57 1.08046 -0.00096 0.00000 0.00895 0.00918 1.08964 D58 0.93033 0.00055 0.00000 0.00413 0.00416 0.93448 D59 -2.75639 -0.00004 0.00000 0.00666 0.00670 -2.74969 D60 -1.05136 -0.00030 0.00000 0.01157 0.01168 -1.03968 D61 0.25591 0.00055 0.00000 0.02965 0.02951 0.28542 D62 2.85237 -0.00004 0.00000 0.03217 0.03206 2.88443 D63 -1.72578 -0.00030 0.00000 0.03708 0.03704 -1.68874 D64 0.48950 0.00071 0.00000 -0.00192 -0.00220 0.48730 D65 -1.55422 0.00077 0.00000 0.02197 0.02180 -1.53242 D66 1.60813 0.00047 0.00000 0.00880 0.00863 1.61677 D67 1.99077 0.00063 0.00000 0.00501 0.00492 1.99569 D68 -0.05296 0.00069 0.00000 0.02889 0.02892 -0.02404 D69 3.10940 0.00039 0.00000 0.01572 0.01575 3.12515 D70 -1.14458 0.00084 0.00000 -0.00035 -0.00051 -1.14509 D71 3.09487 0.00089 0.00000 0.02353 0.02349 3.11837 D72 -0.02595 0.00059 0.00000 0.01036 0.01033 -0.01562 D73 -1.51188 -0.00035 0.00000 -0.01307 -0.01307 -1.52496 D74 1.63396 -0.00011 0.00000 -0.00516 -0.00521 1.62875 D75 -3.11088 -0.00035 0.00000 -0.01718 -0.01715 -3.12803 D76 0.03497 -0.00011 0.00000 -0.00927 -0.00929 0.02568 D77 0.02506 -0.00053 0.00000 -0.01227 -0.01223 0.01283 D78 -3.11228 -0.00029 0.00000 -0.00435 -0.00436 -3.11664 D79 1.39618 -0.00127 0.00000 0.01310 0.01312 1.40930 D80 -1.76044 -0.00017 0.00000 0.03276 0.03270 -1.72773 D81 0.01854 -0.00049 0.00000 -0.00512 -0.00510 0.01344 D82 -3.13807 0.00061 0.00000 0.01454 0.01448 -3.12359 D83 -3.10434 -0.00076 0.00000 -0.01693 -0.01694 -3.12129 D84 0.02223 0.00034 0.00000 0.00273 0.00264 0.02487 D85 0.10818 -0.00036 0.00000 -0.03437 -0.03435 0.07383 D86 2.30515 -0.00043 0.00000 -0.04152 -0.04154 2.26362 D87 -1.96705 -0.00084 0.00000 -0.04494 -0.04495 -2.01200 D88 -2.07405 -0.00013 0.00000 -0.03248 -0.03242 -2.10646 D89 0.12292 -0.00020 0.00000 -0.03963 -0.03960 0.08332 D90 2.13390 -0.00061 0.00000 -0.04305 -0.04301 2.09089 D91 2.19770 -0.00006 0.00000 -0.02857 -0.02854 2.16916 D92 -1.88851 -0.00013 0.00000 -0.03572 -0.03573 -1.92425 D93 0.12247 -0.00055 0.00000 -0.03914 -0.03914 0.08332 D94 -0.01297 0.00020 0.00000 0.00884 0.00883 -0.00413 D95 3.12479 -0.00002 0.00000 0.00164 0.00155 3.12634 D96 -0.00227 0.00013 0.00000 -0.00282 -0.00280 -0.00508 D97 -3.13027 -0.00083 0.00000 -0.02038 -0.02060 3.13231 Item Value Threshold Converged? Maximum Force 0.014247 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.136557 0.001800 NO RMS Displacement 0.028173 0.001200 NO Predicted change in Energy=-1.374986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166228 -1.230833 0.482198 2 6 0 -0.805952 -1.262999 0.171155 3 6 0 -1.175337 1.319225 1.330560 4 6 0 -2.440208 0.740687 1.440981 5 1 0 -2.898091 -1.202645 -0.321120 6 1 0 -2.510672 -1.727727 1.385506 7 1 0 -3.272260 1.144400 0.870167 8 1 0 -2.723685 0.282964 2.385454 9 6 0 2.866704 -0.282215 -2.559621 10 1 0 3.118589 -1.333981 -2.575927 11 6 0 2.020262 0.415824 -3.322460 12 1 0 1.402630 0.091699 -4.150143 13 1 0 -0.982539 1.950181 0.461523 14 1 0 -0.512517 -1.003070 -0.847262 15 6 0 -0.062332 0.816999 1.995865 16 1 0 0.913296 1.262281 1.817362 17 1 0 -0.187295 0.393466 2.989206 18 6 0 0.181604 -1.208742 1.158341 19 1 0 1.233459 -1.215675 0.884576 20 1 0 -0.030548 -1.648584 2.128798 21 6 0 3.486303 0.658062 -1.581085 22 6 0 2.037115 1.833667 -2.858589 23 8 0 2.944344 1.922041 -1.806674 24 8 0 4.312054 0.446439 -0.736665 25 8 0 1.413075 2.773706 -3.261638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.864329 2.854566 0.000000 4 C 2.209348 2.880626 1.395277 0.000000 5 H 1.087077 2.150121 3.472140 2.662930 0.000000 6 H 1.086973 2.143990 3.327169 2.470042 1.827122 7 H 2.648690 3.516655 2.153976 1.086795 2.658531 8 H 2.494940 3.312223 2.141032 1.087152 3.092409 9 C 5.956756 4.680543 5.834057 6.724170 6.252275 10 H 6.106723 4.790984 6.382629 7.165195 6.426651 11 C 5.891825 4.797007 5.716518 6.533888 5.984787 12 H 5.995367 5.038517 6.179874 6.815369 5.901944 13 H 3.394171 3.231102 1.091101 2.132373 3.771231 14 H 2.134034 1.091256 3.251967 3.463053 2.451044 15 C 3.303208 2.865123 1.390555 2.442953 4.181974 16 H 4.181118 3.470281 2.145369 3.414633 5.017533 17 H 3.583241 3.326865 2.141113 2.755573 4.566645 18 C 2.443352 1.397407 2.874294 3.279338 3.416630 19 H 3.423450 2.161113 3.525184 4.199140 4.303903 20 H 2.728907 2.140629 3.279575 3.462393 3.797862 21 C 6.306835 5.018393 5.535856 6.653062 6.768325 22 C 6.182242 5.181864 5.304099 6.302962 6.325678 23 O 6.426313 5.302924 5.213195 6.398146 6.790035 24 O 6.801985 5.471773 5.928459 7.100828 7.407992 25 O 6.547064 5.744835 5.468425 6.410583 6.560805 6 7 8 9 10 6 H 0.000000 7 H 3.015743 0.000000 8 H 2.255693 1.827321 0.000000 9 C 6.824200 7.175344 7.485028 0.000000 10 H 6.894677 7.672085 7.833389 1.081630 0.000000 11 C 6.876708 6.791151 7.423137 1.336280 2.196691 12 H 7.019092 6.940194 7.731564 2.193874 2.730427 13 H 4.088513 2.461523 3.084268 5.378436 6.068861 14 H 3.082694 3.895814 4.122329 3.856286 4.035185 15 C 3.583649 3.417313 2.742220 5.526299 5.970449 16 H 4.566202 4.293013 3.809123 5.035797 5.559216 17 H 3.531203 3.817230 2.609598 6.369689 6.699527 18 C 2.751236 4.189212 3.488796 4.678831 4.752508 19 H 3.812040 5.086420 4.489715 3.924454 3.942435 20 H 2.590321 4.460225 3.324114 5.678231 5.670139 21 C 7.103264 7.205785 7.378216 1.491829 2.256802 22 C 7.167861 6.524429 7.250509 2.292281 3.359088 23 O 7.298495 6.812957 7.237891 2.330600 3.350192 24 O 7.468614 7.784014 7.699088 2.437856 2.824383 25 O 7.566679 6.455913 7.430089 3.456084 4.500230 11 12 13 14 15 11 C 0.000000 12 H 1.082398 0.000000 13 H 5.068490 5.514567 0.000000 14 H 3.815080 3.971817 3.264280 0.000000 15 C 5.725619 6.359685 2.117803 3.405684 0.000000 16 H 5.325376 6.100887 2.430164 3.776900 1.087193 17 H 6.686624 7.320467 3.073264 4.095677 1.087070 18 C 5.108567 5.600183 3.437961 2.132263 2.205579 19 H 4.580393 5.204445 3.887450 2.468379 2.654393 20 H 6.179305 6.671408 4.078872 3.083166 2.469368 21 C 2.289179 3.355967 5.080587 4.391857 5.041095 22 C 1.491891 2.259455 4.489435 4.311976 5.385816 23 O 2.328137 3.349460 4.534967 4.628891 4.971974 24 O 3.455370 4.499158 5.632903 5.038828 5.171004 25 O 2.435566 2.825370 4.503231 4.878642 5.800592 16 17 18 19 20 16 H 0.000000 17 H 1.827391 0.000000 18 C 2.660007 2.460737 0.000000 19 H 2.666994 3.006218 1.086920 0.000000 20 H 3.075868 2.221450 1.086396 1.825709 0.000000 21 C 4.305216 5.869659 4.680860 3.829580 5.608216 22 C 4.842930 6.420194 5.369814 4.894450 6.424588 23 O 4.206433 5.928252 5.121118 4.473837 6.089933 24 O 4.328995 5.842008 4.836454 3.856007 5.608760 25 O 5.322634 6.877483 6.075576 5.756607 7.120217 21 22 23 24 25 21 C 0.000000 22 C 2.261461 0.000000 23 O 1.393647 1.391905 0.000000 24 O 1.199873 3.406216 2.278804 0.000000 25 O 3.405655 1.198144 2.277508 4.493967 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.400079 0.216503 -1.466463 2 6 0 -2.196431 -0.472140 -1.307923 3 6 0 -2.619275 0.748732 1.237508 4 6 0 -3.762960 1.106557 0.522845 5 1 0 -3.437738 1.084336 -2.120057 6 1 0 -4.334096 -0.335442 -1.399537 7 1 0 -3.936816 2.147863 0.264816 8 1 0 -4.668416 0.520782 0.660380 9 6 0 2.476091 -0.721249 -1.194081 10 1 0 2.438746 -1.510592 -1.932638 11 6 0 2.477627 0.606248 -1.347036 12 1 0 2.461594 1.201094 -2.251186 13 1 0 -1.789947 1.457619 1.251533 14 1 0 -1.281587 0.023740 -1.636561 15 6 0 -2.316749 -0.571350 1.552952 16 1 0 -1.376397 -0.800759 2.048027 17 1 0 -3.126710 -1.257145 1.788264 18 6 0 -2.064355 -1.537680 -0.413537 19 1 0 -1.108788 -2.042386 -0.297098 20 1 0 -2.928783 -2.168949 -0.227741 21 6 0 2.537272 -1.015918 0.267077 22 6 0 2.517666 1.230497 0.007381 23 8 0 2.556870 0.201934 0.944355 24 8 0 2.578234 -2.073972 0.831468 25 8 0 2.514408 2.389369 0.311610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0630190 0.3427734 0.3232500 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 714.7283080755 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014794 -0.000290 -0.001120 Ang= 1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832738501 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001411068 0.000620661 -0.000335357 2 6 0.001859570 -0.003239806 0.003442569 3 6 -0.002488542 0.001239595 -0.000977405 4 6 0.002272143 0.001054175 -0.000643578 5 1 -0.000090483 -0.000285668 0.000055901 6 1 0.000117233 0.000938189 0.000240960 7 1 0.000109218 0.000174635 -0.000146664 8 1 0.000099621 -0.000900662 -0.000420606 9 6 -0.000348663 0.001701138 0.000950360 10 1 0.000151055 -0.000327305 -0.000874260 11 6 0.000478881 -0.000394571 -0.000203906 12 1 -0.000439347 -0.000217736 0.000558187 13 1 -0.001138740 -0.000532676 -0.000736611 14 1 -0.000272333 0.001492220 0.000264680 15 6 0.001844932 -0.000611151 0.002765799 16 1 -0.000068112 0.000025207 0.000332342 17 1 0.000101993 -0.000477020 -0.000310756 18 6 -0.003614881 0.000299865 -0.003431221 19 1 0.000056629 0.000578517 -0.000438798 20 1 0.000154270 -0.000209481 0.000156721 21 6 0.002673029 -0.001272945 0.001695342 22 6 -0.001140423 -0.000547596 -0.001633192 23 8 0.000407036 -0.000122916 0.000788936 24 8 -0.002908157 0.000933995 -0.001731042 25 8 0.000773004 0.000081338 0.000631596 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614881 RMS 0.001283381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004151631 RMS 0.000592925 Search for a saddle point. Step number 89 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01922 -0.00544 0.00064 0.00561 0.00859 Eigenvalues --- 0.01216 0.01242 0.01439 0.01791 0.02050 Eigenvalues --- 0.02443 0.02742 0.03210 0.03326 0.03417 Eigenvalues --- 0.03795 0.04151 0.04363 0.04607 0.04732 Eigenvalues --- 0.05027 0.05132 0.05312 0.05423 0.05619 Eigenvalues --- 0.05853 0.06033 0.06271 0.06439 0.06943 Eigenvalues --- 0.07008 0.07282 0.07743 0.09355 0.09936 Eigenvalues --- 0.10248 0.10742 0.10850 0.13595 0.14291 Eigenvalues --- 0.15461 0.16912 0.17872 0.20937 0.21475 Eigenvalues --- 0.23868 0.25516 0.27408 0.28037 0.28169 Eigenvalues --- 0.28256 0.28689 0.28807 0.28951 0.29105 Eigenvalues --- 0.29291 0.29366 0.29379 0.29698 0.30463 Eigenvalues --- 0.32045 0.33710 0.37863 0.40991 0.42559 Eigenvalues --- 0.43961 0.67457 0.80326 4.47579 Eigenvectors required to have negative eigenvalues: R2 D45 D39 R21 D42 1 0.52516 -0.24641 -0.20190 -0.19097 -0.18929 D4 D9 D20 D19 D21 1 -0.17242 0.17002 0.16915 0.16808 0.16792 RFO step: Lambda0=1.122357425D-06 Lambda=-5.90585946D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.07270389 RMS(Int)= 0.00246226 Iteration 2 RMS(Cart)= 0.00313651 RMS(Int)= 0.00059841 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00059840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 -0.00165 0.00000 -0.00838 -0.00795 2.62964 R2 4.17506 -0.00058 0.00000 -0.04184 -0.04125 4.13381 R3 2.05428 0.00001 0.00000 -0.00012 -0.00012 2.05415 R4 2.05408 -0.00026 0.00000 -0.00122 -0.00122 2.05287 R5 8.84494 -0.00017 0.00000 -0.05423 -0.05339 8.79155 R6 2.06217 0.00003 0.00000 0.00090 0.00090 2.06307 R7 2.64072 -0.00415 0.00000 -0.03261 -0.03250 2.60822 R8 2.63669 -0.00244 0.00000 -0.00709 -0.00722 2.62947 R9 10.80265 -0.00021 0.00000 -0.21394 -0.21501 10.58764 R10 2.06188 0.00008 0.00000 -0.00046 -0.00046 2.06143 R11 2.62777 0.00254 0.00000 0.02242 0.02235 2.65012 R12 2.05374 0.00006 0.00000 0.00154 0.00154 2.05529 R13 2.05442 -0.00001 0.00000 -0.00051 -0.00051 2.05391 R14 2.04398 0.00037 0.00000 0.00405 0.00405 2.04804 R15 2.52520 -0.00030 0.00000 0.00300 0.00339 2.52859 R16 2.81915 -0.00036 0.00000 -0.00456 -0.00467 2.81448 R17 2.04544 -0.00011 0.00000 -0.00241 -0.00241 2.04303 R18 2.81926 -0.00036 0.00000 -0.00626 -0.00597 2.81330 R19 2.05450 -0.00011 0.00000 -0.00175 -0.00175 2.05275 R20 2.05427 -0.00011 0.00000 -0.00170 -0.00170 2.05257 R21 4.16794 0.00035 0.00000 0.00745 0.00757 4.17551 R22 2.05398 0.00016 0.00000 0.00211 0.00211 2.05609 R23 2.05299 0.00020 0.00000 0.00149 0.00149 2.05448 R24 2.63361 -0.00040 0.00000 -0.00111 -0.00147 2.63214 R25 2.26743 -0.00338 0.00000 -0.01332 -0.01332 2.25411 R26 2.63032 0.00063 0.00000 0.01119 0.01107 2.64139 R27 2.26416 -0.00055 0.00000 -0.00005 -0.00005 2.26411 A1 1.81124 0.00003 0.00000 0.00407 0.00297 1.81421 A2 2.08523 0.00005 0.00000 0.00787 0.00762 2.09285 A3 2.07543 0.00009 0.00000 -0.00528 -0.00481 2.07062 A4 1.78653 -0.00007 0.00000 -0.01178 -0.01091 1.77562 A5 1.57879 -0.00027 0.00000 0.01063 0.01069 1.58948 A6 1.99613 0.00001 0.00000 -0.00461 -0.00467 1.99146 A7 2.66794 -0.00051 0.00000 -0.01354 -0.01393 2.65400 A8 2.05392 -0.00053 0.00000 -0.01378 -0.01414 2.03978 A9 2.12989 0.00034 0.00000 0.00779 0.00635 2.13624 A10 0.63446 0.00000 0.00000 -0.00170 -0.00172 0.63273 A11 1.41972 0.00008 0.00000 -0.00680 -0.00582 1.41390 A12 2.04880 0.00005 0.00000 -0.01355 -0.01379 2.03501 A13 2.10094 -0.00046 0.00000 -0.04822 -0.04767 2.05326 A14 2.05217 -0.00057 0.00000 -0.01260 -0.01368 2.03849 A15 2.13883 -0.00025 0.00000 -0.03244 -0.03236 2.10647 A16 0.85570 0.00032 0.00000 -0.04053 -0.04075 0.81495 A17 1.45546 0.00023 0.00000 0.07625 0.07568 1.53115 A18 2.03588 0.00073 0.00000 0.03645 0.03693 2.07281 A19 1.79594 0.00051 0.00000 0.03156 0.02958 1.82551 A20 1.77062 0.00004 0.00000 0.01668 0.01714 1.78776 A21 1.60444 -0.00084 0.00000 -0.03451 -0.03351 1.57094 A22 2.09261 -0.00028 0.00000 -0.00416 -0.00398 2.08863 A23 2.07112 0.00028 0.00000 -0.00415 -0.00421 2.06691 A24 1.99661 0.00014 0.00000 -0.00035 -0.00043 1.99619 A25 1.55856 0.00009 0.00000 0.00834 0.00864 1.56720 A26 1.51626 0.00009 0.00000 -0.02091 -0.02040 1.49586 A27 1.64614 -0.00036 0.00000 0.02847 0.02766 1.67381 A28 2.27425 -0.00050 0.00000 -0.00014 -0.00030 2.27395 A29 2.12475 0.00011 0.00000 -0.00189 -0.00231 2.12243 A30 1.88419 0.00039 0.00000 0.00204 0.00251 1.88669 A31 1.54278 0.00001 0.00000 0.05564 0.05534 1.59812 A32 1.92918 -0.00002 0.00000 -0.09532 -0.09579 1.83338 A33 1.16260 -0.00012 0.00000 0.02196 0.02321 1.18581 A34 2.26731 -0.00003 0.00000 -0.00272 -0.00210 2.26521 A35 1.88788 -0.00008 0.00000 0.00205 0.00106 1.88894 A36 2.12797 0.00012 0.00000 0.00090 0.00072 2.12870 A37 2.08494 0.00002 0.00000 0.00929 0.00965 2.09459 A38 2.07819 0.00043 0.00000 0.00008 -0.00003 2.07816 A39 1.81168 -0.00124 0.00000 -0.01272 -0.01537 1.79632 A40 1.99628 -0.00019 0.00000 0.00355 0.00326 1.99954 A41 1.78706 0.00056 0.00000 -0.01652 -0.01512 1.77193 A42 1.57266 0.00026 0.00000 0.00473 0.00553 1.57819 A43 1.79852 0.00119 0.00000 0.03076 0.02813 1.82664 A44 2.10102 -0.00022 0.00000 -0.01759 -0.01714 2.08388 A45 2.06841 -0.00010 0.00000 0.02169 0.02194 2.09035 A46 1.78087 -0.00059 0.00000 -0.02269 -0.02103 1.75984 A47 1.58184 -0.00045 0.00000 -0.01011 -0.01007 1.57178 A48 1.99478 0.00022 0.00000 -0.00278 -0.00314 1.99163 A49 1.87964 -0.00018 0.00000 -0.00113 -0.00133 1.87830 A50 2.26046 0.00068 0.00000 0.00793 0.00784 2.26831 A51 2.14302 -0.00050 0.00000 -0.00649 -0.00657 2.13645 A52 1.87830 -0.00019 0.00000 -0.00381 -0.00330 1.87500 A53 2.25901 0.00101 0.00000 0.01498 0.01472 2.27373 A54 2.14586 -0.00083 0.00000 -0.01119 -0.01145 2.13441 A55 1.89464 0.00006 0.00000 0.00121 0.00107 1.89572 D1 -1.46131 0.00018 0.00000 0.06350 0.06313 -1.39818 D2 -1.70511 0.00045 0.00000 0.07937 0.07902 -1.62608 D3 1.09123 0.00002 0.00000 0.01208 0.01137 1.10260 D4 0.51201 0.00014 0.00000 0.05562 0.05542 0.56743 D5 0.26822 0.00041 0.00000 0.07149 0.07131 0.33953 D6 3.06456 -0.00002 0.00000 0.00421 0.00366 3.06821 D7 3.10574 0.00045 0.00000 0.05018 0.05027 -3.12718 D8 2.86195 0.00072 0.00000 0.06605 0.06616 2.92811 D9 -0.62490 0.00029 0.00000 -0.00124 -0.00150 -0.62640 D10 0.06479 0.00007 0.00000 -0.07269 -0.07378 -0.00899 D11 2.23981 -0.00002 0.00000 -0.05755 -0.05783 2.18198 D12 -2.02974 -0.00007 0.00000 -0.06398 -0.06434 -2.09408 D13 -2.11540 0.00003 0.00000 -0.07796 -0.07867 -2.19406 D14 0.05962 -0.00006 0.00000 -0.06282 -0.06271 -0.00309 D15 2.07326 -0.00011 0.00000 -0.06925 -0.06923 2.00403 D16 2.15894 0.00010 0.00000 -0.07451 -0.07520 2.08374 D17 -1.94923 0.00000 0.00000 -0.05937 -0.05925 -2.00848 D18 0.06441 -0.00005 0.00000 -0.06580 -0.06576 -0.00135 D19 -2.18702 0.00032 0.00000 0.05071 0.05079 -2.13624 D20 0.08943 -0.00019 0.00000 0.05120 0.05103 0.14046 D21 1.97069 0.00021 0.00000 0.05101 0.05097 2.02166 D22 -1.81808 0.00001 0.00000 0.02973 0.02962 -1.78846 D23 0.45838 -0.00050 0.00000 0.03022 0.02986 0.48824 D24 2.33964 -0.00010 0.00000 0.03003 0.02980 2.36944 D25 1.45113 0.00032 0.00000 0.09033 0.09066 1.54179 D26 -2.55560 -0.00019 0.00000 0.09081 0.09090 -2.46470 D27 -0.67434 0.00022 0.00000 0.09062 0.09084 -0.58350 D28 -1.15534 0.00040 0.00000 0.08210 0.08297 -1.07237 D29 -3.12024 0.00038 0.00000 0.09690 0.09771 -3.02253 D30 0.55470 0.00052 0.00000 0.09477 0.09509 0.64979 D31 1.72702 0.00008 0.00000 0.05441 0.05468 1.78170 D32 -0.23788 0.00006 0.00000 0.06921 0.06942 -0.16845 D33 -2.84613 0.00020 0.00000 0.06708 0.06681 -2.77933 D34 1.64196 -0.00013 0.00000 0.01494 0.01540 1.65736 D35 -0.32294 -0.00015 0.00000 0.02974 0.03014 -0.29280 D36 -2.93119 -0.00001 0.00000 0.02761 0.02752 -2.90367 D37 0.63615 0.00016 0.00000 0.08156 0.08101 0.71717 D38 -1.30997 -0.00010 0.00000 0.04039 0.04008 -1.26988 D39 2.37225 -0.00044 0.00000 0.05804 0.05729 2.42953 D40 1.62303 0.00023 0.00000 0.01758 0.01779 1.64081 D41 -0.32309 -0.00004 0.00000 -0.02359 -0.02314 -0.34624 D42 -2.92406 -0.00037 0.00000 -0.00595 -0.00594 -2.93001 D43 -1.15217 0.00040 0.00000 0.03672 0.03672 -1.11545 D44 -3.09829 0.00013 0.00000 -0.00445 -0.00421 -3.10251 D45 0.58392 -0.00020 0.00000 0.01319 0.01299 0.59691 D46 -1.95923 0.00000 0.00000 0.01164 0.01345 -1.94578 D47 0.35233 -0.00004 0.00000 0.00640 0.00723 0.35956 D48 2.39350 0.00007 0.00000 0.03989 0.04045 2.43395 D49 2.54998 0.00031 0.00000 0.00921 0.00947 2.55945 D50 -1.42165 0.00027 0.00000 0.00397 0.00325 -1.41840 D51 0.61952 0.00038 0.00000 0.03746 0.03647 0.65599 D52 0.20577 -0.00028 0.00000 0.00874 0.00865 0.21442 D53 2.51732 -0.00032 0.00000 0.00350 0.00244 2.51976 D54 -1.72469 -0.00021 0.00000 0.03699 0.03566 -1.68903 D55 3.06380 -0.00036 0.00000 0.02320 0.02222 3.08602 D56 -0.62037 0.00011 0.00000 0.05029 0.04998 -0.57039 D57 1.08964 -0.00018 0.00000 0.04837 0.04741 1.13705 D58 0.93448 0.00012 0.00000 0.03843 0.03807 0.97256 D59 -2.74969 0.00058 0.00000 0.06552 0.06584 -2.68385 D60 -1.03968 0.00029 0.00000 0.06360 0.06326 -0.97641 D61 0.28542 0.00006 0.00000 0.05161 0.05175 0.33716 D62 2.88443 0.00053 0.00000 0.07870 0.07951 2.96394 D63 -1.68874 0.00024 0.00000 0.07678 0.07694 -1.61181 D64 0.48730 -0.00003 0.00000 0.00037 -0.00091 0.48640 D65 -1.53242 0.00000 0.00000 0.07971 0.07901 -1.45341 D66 1.61677 -0.00014 0.00000 0.04439 0.04355 1.66032 D67 1.99569 0.00021 0.00000 -0.00648 -0.00691 1.98877 D68 -0.02404 0.00024 0.00000 0.07286 0.07300 0.04896 D69 3.12515 0.00010 0.00000 0.03754 0.03754 -3.12049 D70 -1.14509 0.00034 0.00000 -0.02278 -0.02336 -1.16844 D71 3.11837 0.00037 0.00000 0.05656 0.05656 -3.10826 D72 -0.01562 0.00023 0.00000 0.02124 0.02110 0.00548 D73 -1.52496 -0.00015 0.00000 -0.01319 -0.01338 -1.53834 D74 1.62875 -0.00042 0.00000 -0.04257 -0.04282 1.58593 D75 -3.12803 -0.00003 0.00000 -0.04053 -0.04051 3.11465 D76 0.02568 -0.00030 0.00000 -0.06991 -0.06995 -0.04427 D77 0.01283 -0.00014 0.00000 -0.02592 -0.02579 -0.01295 D78 -3.11664 -0.00042 0.00000 -0.05530 -0.05523 3.11131 D79 1.40930 -0.00024 0.00000 0.06284 0.06265 1.47195 D80 -1.72773 -0.00006 0.00000 0.06767 0.06748 -1.66025 D81 0.01344 -0.00024 0.00000 -0.00990 -0.00970 0.00374 D82 -3.12359 -0.00006 0.00000 -0.00506 -0.00487 -3.12846 D83 -3.12129 -0.00037 0.00000 -0.04180 -0.04180 3.12010 D84 0.02487 -0.00019 0.00000 -0.03697 -0.03697 -0.01210 D85 0.07383 -0.00042 0.00000 -0.12767 -0.12727 -0.05344 D86 2.26362 -0.00042 0.00000 -0.14400 -0.14384 2.11977 D87 -2.01200 -0.00036 0.00000 -0.15182 -0.15144 -2.16344 D88 -2.10646 -0.00016 0.00000 -0.12500 -0.12488 -2.23135 D89 0.08332 -0.00015 0.00000 -0.14132 -0.14145 -0.05814 D90 2.09089 -0.00010 0.00000 -0.14915 -0.14905 1.94184 D91 2.16916 -0.00008 0.00000 -0.12807 -0.12796 2.04119 D92 -1.92425 -0.00007 0.00000 -0.14440 -0.14453 -2.06878 D93 0.08332 -0.00002 0.00000 -0.15222 -0.15213 -0.06881 D94 -0.00413 -0.00001 0.00000 0.01936 0.01935 0.01521 D95 3.12634 0.00025 0.00000 0.04644 0.04619 -3.11065 D96 -0.00508 0.00015 0.00000 -0.00680 -0.00690 -0.01197 D97 3.13231 -0.00001 0.00000 -0.01116 -0.01117 3.12114 Item Value Threshold Converged? Maximum Force 0.004152 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.297790 0.001800 NO RMS Displacement 0.072854 0.001200 NO Predicted change in Energy=-2.620390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127215 -1.258996 0.515417 2 6 0 -0.772778 -1.290421 0.197743 3 6 0 -1.171977 1.338771 1.286421 4 6 0 -2.430057 0.746320 1.335317 5 1 0 -2.870670 -1.288440 -0.277048 6 1 0 -2.454047 -1.711524 1.447357 7 1 0 -3.232739 1.135017 0.712809 8 1 0 -2.761330 0.312228 2.275071 9 6 0 2.820556 -0.294541 -2.584335 10 1 0 3.056347 -1.350240 -2.651177 11 6 0 1.947533 0.442792 -3.280477 12 1 0 1.245047 0.143845 -4.045964 13 1 0 -0.945621 1.940397 0.405068 14 1 0 -0.499022 -1.018251 -0.823460 15 6 0 -0.109412 0.826139 2.044604 16 1 0 0.880549 1.265011 1.958899 17 1 0 -0.319898 0.371473 3.008319 18 6 0 0.214284 -1.170366 1.154966 19 1 0 1.253545 -1.089241 0.843226 20 1 0 0.077949 -1.628720 2.131335 21 6 0 3.517280 0.601311 -1.619862 22 6 0 2.043535 1.850332 -2.805140 23 8 0 3.018419 1.888650 -1.804200 24 8 0 4.343723 0.347530 -0.798025 25 8 0 1.437772 2.826092 -3.146355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391548 0.000000 3 C 2.873207 2.873539 0.000000 4 C 2.187519 2.861636 1.391457 0.000000 5 H 1.087012 2.150950 3.497461 2.633270 0.000000 6 H 1.086330 2.136710 3.312688 2.460514 1.823773 7 H 2.644323 3.492772 2.148787 1.087612 2.642737 8 H 2.442791 3.292130 2.134774 1.086883 3.014532 9 C 5.917692 4.652288 5.795756 6.634456 6.221051 10 H 6.074945 4.773062 6.372926 7.098474 6.385127 11 C 5.823098 4.743641 5.602738 6.368750 5.935725 12 H 5.843485 4.913022 5.975298 6.544276 5.761536 13 H 3.412397 3.242074 1.090860 2.120078 3.820535 14 H 2.121689 1.091730 3.234195 3.391596 2.448732 15 C 3.279897 2.886308 1.402382 2.427931 4.181634 16 H 4.183407 3.516446 2.161141 3.408520 5.058776 17 H 3.484161 3.296411 2.150961 2.718863 4.478324 18 C 2.428887 1.380210 2.869628 3.270894 3.403167 19 H 3.400855 2.136143 3.460465 4.144920 4.278300 20 H 2.758737 2.139383 3.328993 3.544651 3.822362 21 C 6.315099 5.028611 5.565919 6.642659 6.795603 22 C 6.171643 5.178151 5.228966 6.194776 6.355514 23 O 6.462650 5.337362 5.235812 6.391195 6.863488 24 O 6.795520 5.463791 5.979165 7.112965 7.415881 25 O 6.542603 5.745885 5.354663 6.274626 6.612486 6 7 8 9 10 6 H 0.000000 7 H 3.041171 0.000000 8 H 2.207965 1.827531 0.000000 9 C 6.788507 7.039686 7.425595 0.000000 10 H 6.876987 7.552848 7.802377 1.083774 0.000000 11 C 6.809361 6.577289 7.283855 1.338074 2.200103 12 H 6.877664 6.609002 7.485646 2.193347 2.731031 13 H 4.086348 2.444228 3.073214 5.302412 6.015370 14 H 3.075608 3.803932 4.060678 3.826752 4.011410 15 C 3.506244 3.409436 2.711068 5.591755 6.067044 16 H 4.498996 4.299858 3.777704 5.180425 5.729436 17 H 3.366017 3.786424 2.549853 6.448551 6.811257 18 C 2.738308 4.170403 3.508133 4.641347 4.753568 19 H 3.807683 5.009100 4.487039 3.851655 3.940694 20 H 2.624058 4.539946 3.442302 5.616002 5.640996 21 C 7.100266 7.161630 7.394255 1.489357 2.254911 22 C 7.141344 6.381749 7.159682 2.291941 3.360528 23 O 7.313122 6.780876 7.247831 2.326818 3.348017 24 O 7.449236 7.765663 7.741249 2.433762 2.823816 25 O 7.539125 6.290195 7.303686 3.459235 4.506299 11 12 13 14 15 11 C 0.000000 12 H 1.081123 0.000000 13 H 4.918983 5.276202 0.000000 14 H 3.762606 3.844057 3.234552 0.000000 15 C 5.721404 6.276552 2.151487 3.432108 0.000000 16 H 5.409765 6.119498 2.491071 3.854610 1.086268 17 H 6.685453 7.229369 3.103219 4.079945 1.086173 18 C 5.027881 5.462536 3.403612 2.108581 2.209585 19 H 4.453501 5.042297 3.769220 2.419582 2.640008 20 H 6.088860 6.531702 4.094666 3.071869 2.463526 21 C 2.290606 3.355338 5.080450 4.403171 5.160596 22 C 1.488734 2.255954 4.387323 4.315138 5.404089 23 O 2.327379 3.348836 4.538409 4.667366 5.072036 24 O 3.451575 4.493595 5.653478 5.031717 5.304717 25 O 2.440893 2.835646 4.367794 4.891419 5.774049 16 17 18 19 20 16 H 0.000000 17 H 1.827777 0.000000 18 C 2.649770 2.469319 0.000000 19 H 2.631796 3.049104 1.088039 0.000000 20 H 3.007920 2.219945 1.087185 1.825456 0.000000 21 C 4.494482 6.016379 4.663506 3.748234 5.556394 22 C 4.938745 6.447414 5.305961 4.751394 6.351072 23 O 4.372679 6.050333 5.096804 4.357921 6.042076 24 O 4.520616 6.019816 4.813569 3.782488 5.539273 25 O 5.367595 6.855258 5.997496 5.592899 7.039067 21 22 23 24 25 21 C 0.000000 22 C 2.266464 0.000000 23 O 1.392869 1.397765 0.000000 24 O 1.192824 3.402615 2.268009 0.000000 25 O 3.406491 1.198117 2.275658 4.483578 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.406098 0.029965 -1.455361 2 6 0 -2.196942 -0.628274 -1.252708 3 6 0 -2.590725 0.866493 1.169654 4 6 0 -3.698730 1.173925 0.386096 5 1 0 -3.480265 0.806620 -2.212264 6 1 0 -4.330395 -0.515559 -1.287455 7 1 0 -3.830342 2.187309 0.013764 8 1 0 -4.627135 0.639749 0.570586 9 6 0 2.453115 -0.753327 -1.181229 10 1 0 2.438282 -1.568310 -1.895475 11 6 0 2.391447 0.569064 -1.375965 12 1 0 2.271704 1.128444 -2.293344 13 1 0 -1.740402 1.546986 1.107559 14 1 0 -1.297121 -0.131983 -1.621341 15 6 0 -2.375207 -0.443271 1.622144 16 1 0 -1.480079 -0.681717 2.189478 17 1 0 -3.232158 -1.072250 1.845282 18 6 0 -2.021665 -1.561157 -0.250717 19 1 0 -1.028398 -1.964095 -0.063930 20 1 0 -2.831497 -2.241377 0.001165 21 6 0 2.577199 -1.000209 0.282272 22 6 0 2.480340 1.239701 -0.049816 23 8 0 2.601237 0.238741 0.918282 24 8 0 2.632879 -2.028784 0.883739 25 8 0 2.452310 2.403634 0.232950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0638216 0.3460035 0.3248315 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 716.0745975456 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.032181 -0.001887 -0.002937 Ang= 3.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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. DSYEVD-2 returned Info= 36519 IAlg= 4 N= 219 NDim= 219 NE2= 6454545 trying DSYEV. SCF Done: E(RB3LYP) = -613.832320205 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.004470553 -0.000059450 0.000625989 2 6 -0.004209713 0.003232545 -0.007930486 3 6 0.007098330 -0.005861100 0.005395855 4 6 -0.004629568 -0.001710733 0.000321646 5 1 0.000189791 -0.000384644 -0.000313712 6 1 -0.000264903 -0.000059308 0.000546899 7 1 0.000084752 -0.000625323 -0.000123293 8 1 -0.000643026 0.000728812 0.000062990 9 6 0.000130356 0.000054156 -0.002443924 10 1 -0.001738620 0.000718410 0.000120585 11 6 0.000085182 -0.002462901 0.001625982 12 1 0.000361093 -0.000218560 -0.001435587 13 1 0.002373733 0.000782855 0.001524437 14 1 -0.000479375 -0.000044567 -0.000580805 15 6 -0.004768123 0.004838083 -0.007702351 16 1 0.000445877 0.000208668 -0.000113693 17 1 -0.000782014 0.000757229 0.000155176 18 6 0.010943097 -0.000928901 0.007421737 19 1 0.000027041 -0.001268658 0.000633116 20 1 -0.000556143 0.000562180 -0.000107005 21 6 -0.005957126 0.003880377 -0.004459720 22 6 0.001396751 0.002364854 0.003690137 23 8 -0.001841082 0.000174045 -0.001841092 24 8 0.007031642 -0.003108859 0.005935287 25 8 0.000172603 -0.001569210 -0.001008167 ------------------------------------------------------------------- Cartesian Forces: Max 0.010943097 RMS 0.003189457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010974646 RMS 0.001528264 Search for a saddle point. Step number 90 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 83 84 85 87 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02126 -0.00368 0.00081 0.00456 0.00795 Eigenvalues --- 0.01194 0.01256 0.01434 0.01779 0.02064 Eigenvalues --- 0.02419 0.02719 0.03216 0.03305 0.03426 Eigenvalues --- 0.03834 0.04180 0.04349 0.04624 0.04719 Eigenvalues --- 0.05076 0.05122 0.05318 0.05418 0.05611 Eigenvalues --- 0.05795 0.06022 0.06235 0.06420 0.06947 Eigenvalues --- 0.07033 0.07304 0.07740 0.09355 0.09982 Eigenvalues --- 0.10287 0.10744 0.10848 0.13702 0.14220 Eigenvalues --- 0.15538 0.17006 0.17811 0.20985 0.21462 Eigenvalues --- 0.23895 0.25527 0.27457 0.28036 0.28170 Eigenvalues --- 0.28258 0.28707 0.28803 0.28958 0.29105 Eigenvalues --- 0.29300 0.29367 0.29375 0.29703 0.30487 Eigenvalues --- 0.32067 0.34177 0.38000 0.41406 0.42565 Eigenvalues --- 0.43954 0.67819 0.80366 4.49275 Eigenvectors required to have negative eigenvalues: R2 D9 D45 R21 D39 1 0.54433 0.21173 -0.21044 -0.19249 -0.16831 D8 D4 A5 D20 D21 1 0.16554 -0.15328 -0.13535 0.13467 0.13439 RFO step: Lambda0=8.464852177D-05 Lambda=-3.68238581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.06336461 RMS(Int)= 0.00240013 Iteration 2 RMS(Cart)= 0.00264215 RMS(Int)= 0.00066993 Iteration 3 RMS(Cart)= 0.00001180 RMS(Int)= 0.00066989 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62964 0.00430 0.00000 0.00803 0.00754 2.63719 R2 4.13381 -0.00125 0.00000 0.07473 0.07466 4.20847 R3 2.05415 0.00011 0.00000 0.00061 0.00061 2.05476 R4 2.05287 0.00057 0.00000 -0.00006 -0.00006 2.05281 R5 8.79155 -0.00043 0.00000 -0.08811 -0.08905 8.70250 R6 2.06307 0.00041 0.00000 0.00215 0.00215 2.06522 R7 2.60822 0.01097 0.00000 0.04736 0.04732 2.65554 R8 2.62947 0.00509 0.00000 -0.00071 -0.00023 2.62924 R9 10.58764 0.00004 0.00000 -0.20255 -0.20169 10.38595 R10 2.06143 -0.00031 0.00000 0.00062 0.00062 2.06204 R11 2.65012 -0.00806 0.00000 -0.01071 -0.01071 2.63941 R12 2.05529 -0.00021 0.00000 -0.00226 -0.00226 2.05303 R13 2.05391 -0.00004 0.00000 -0.00217 -0.00217 2.05174 R14 2.04804 -0.00109 0.00000 -0.00513 -0.00513 2.04291 R15 2.52859 -0.00275 0.00000 0.00894 0.00914 2.53774 R16 2.81448 0.00153 0.00000 0.00522 0.00526 2.81973 R17 2.04303 0.00084 0.00000 0.00318 0.00318 2.04620 R18 2.81330 0.00106 0.00000 0.00263 0.00269 2.81599 R19 2.05275 0.00050 0.00000 0.00214 0.00214 2.05489 R20 2.05257 -0.00003 0.00000 0.00132 0.00132 2.05389 R21 4.17551 0.00042 0.00000 -0.00357 -0.00366 4.17185 R22 2.05609 -0.00025 0.00000 -0.00173 -0.00173 2.05437 R23 2.05448 -0.00026 0.00000 0.00024 0.00024 2.05472 R24 2.63214 0.00058 0.00000 -0.00348 -0.00361 2.62853 R25 2.25411 0.00962 0.00000 0.01994 0.01994 2.27405 R26 2.64139 -0.00184 0.00000 -0.00933 -0.00945 2.63195 R27 2.26411 -0.00108 0.00000 -0.00293 -0.00293 2.26118 A1 1.81421 -0.00041 0.00000 -0.00278 -0.00479 1.80941 A2 2.09285 -0.00054 0.00000 -0.02368 -0.02330 2.06956 A3 2.07062 0.00050 0.00000 0.02917 0.02902 2.09964 A4 1.77562 0.00081 0.00000 0.01499 0.01537 1.79099 A5 1.58948 -0.00031 0.00000 -0.03484 -0.03325 1.55623 A6 1.99146 0.00003 0.00000 0.00757 0.00740 1.99886 A7 2.65400 0.00082 0.00000 -0.08855 -0.08837 2.56563 A8 2.03978 -0.00014 0.00000 -0.00644 -0.00687 2.03291 A9 2.13624 0.00047 0.00000 0.02562 0.02624 2.16248 A10 0.63273 0.00093 0.00000 -0.07522 -0.07399 0.55874 A11 1.41390 -0.00113 0.00000 0.05243 0.05248 1.46638 A12 2.03501 -0.00021 0.00000 -0.01268 -0.01364 2.02136 A13 2.05326 0.00039 0.00000 0.02572 0.02494 2.07821 A14 2.03849 0.00032 0.00000 0.00947 0.00987 2.04835 A15 2.10647 0.00208 0.00000 0.01243 0.01151 2.11798 A16 0.81495 -0.00046 0.00000 -0.05035 -0.04981 0.76514 A17 1.53115 -0.00083 0.00000 0.02138 0.02089 1.55204 A18 2.07281 -0.00213 0.00000 -0.01772 -0.01734 2.05547 A19 1.82551 -0.00047 0.00000 -0.02532 -0.02620 1.79932 A20 1.78776 -0.00049 0.00000 -0.00542 -0.00500 1.78276 A21 1.57094 0.00086 0.00000 -0.01081 -0.01057 1.56037 A22 2.08863 0.00051 0.00000 0.02793 0.02786 2.11649 A23 2.06691 -0.00014 0.00000 -0.01353 -0.01394 2.05297 A24 1.99619 -0.00032 0.00000 0.00667 0.00641 2.00260 A25 1.56720 -0.00016 0.00000 0.01038 0.01156 1.57877 A26 1.49586 -0.00016 0.00000 0.02364 0.02315 1.51901 A27 1.67381 0.00002 0.00000 -0.01699 -0.01771 1.65609 A28 2.27395 -0.00057 0.00000 -0.00612 -0.00620 2.26775 A29 2.12243 0.00035 0.00000 0.01019 0.01005 2.13249 A30 1.88669 0.00023 0.00000 -0.00440 -0.00444 1.88226 A31 1.59812 -0.00012 0.00000 0.01458 0.01418 1.61231 A32 1.83338 0.00045 0.00000 -0.02197 -0.02257 1.81081 A33 1.18581 -0.00015 0.00000 -0.00934 -0.00824 1.17757 A34 2.26521 -0.00005 0.00000 0.00409 0.00448 2.26969 A35 1.88894 -0.00010 0.00000 -0.00237 -0.00252 1.88642 A36 2.12870 0.00015 0.00000 -0.00218 -0.00259 2.12611 A37 2.09459 0.00008 0.00000 -0.00193 -0.00189 2.09270 A38 2.07816 -0.00109 0.00000 -0.00790 -0.00794 2.07022 A39 1.79632 0.00257 0.00000 0.01239 0.01158 1.80790 A40 1.99954 0.00047 0.00000 0.00006 -0.00007 1.99947 A41 1.77193 -0.00105 0.00000 0.00678 0.00715 1.77908 A42 1.57819 -0.00062 0.00000 -0.00024 0.00010 1.57829 A43 1.82664 -0.00353 0.00000 -0.01195 -0.01286 1.81378 A44 2.08388 0.00071 0.00000 -0.00271 -0.00268 2.08121 A45 2.09035 0.00006 0.00000 -0.00233 -0.00218 2.08817 A46 1.75984 0.00172 0.00000 -0.00482 -0.00472 1.75512 A47 1.57178 0.00130 0.00000 0.02448 0.02505 1.59683 A48 1.99163 -0.00042 0.00000 0.00216 0.00206 1.99369 A49 1.87830 -0.00041 0.00000 0.00139 0.00148 1.87978 A50 2.26831 -0.00114 0.00000 -0.00959 -0.00965 2.25866 A51 2.13645 0.00155 0.00000 0.00805 0.00798 2.14443 A52 1.87500 0.00065 0.00000 0.00294 0.00307 1.87808 A53 2.27373 -0.00196 0.00000 -0.01150 -0.01157 2.26216 A54 2.13441 0.00131 0.00000 0.00852 0.00844 2.14285 A55 1.89572 -0.00037 0.00000 0.00239 0.00233 1.89805 D1 -1.39818 -0.00043 0.00000 -0.05609 -0.05658 -1.45476 D2 -1.62608 -0.00062 0.00000 -0.06672 -0.06462 -1.69071 D3 1.10260 -0.00032 0.00000 -0.05241 -0.05223 1.05037 D4 0.56743 0.00002 0.00000 -0.05126 -0.05243 0.51500 D5 0.33953 -0.00017 0.00000 -0.06190 -0.06047 0.27906 D6 3.06821 0.00013 0.00000 -0.04759 -0.04808 3.02013 D7 -3.12718 0.00001 0.00000 -0.02290 -0.02349 3.13252 D8 2.92811 -0.00018 0.00000 -0.03354 -0.03153 2.89658 D9 -0.62640 0.00012 0.00000 -0.01923 -0.01914 -0.64554 D10 -0.00899 -0.00049 0.00000 0.08352 0.08348 0.07449 D11 2.18198 -0.00037 0.00000 0.10092 0.10071 2.28269 D12 -2.09408 -0.00054 0.00000 0.10461 0.10430 -1.98978 D13 -2.19406 -0.00008 0.00000 0.10440 0.10468 -2.08938 D14 -0.00309 0.00005 0.00000 0.12181 0.12191 0.11882 D15 2.00403 -0.00012 0.00000 0.12549 0.12551 2.12954 D16 2.08374 -0.00014 0.00000 0.10315 0.10344 2.18718 D17 -2.00848 -0.00001 0.00000 0.12055 0.12067 -1.88780 D18 -0.00135 -0.00018 0.00000 0.12423 0.12427 0.12291 D19 -2.13624 0.00047 0.00000 0.09085 0.08985 -2.04638 D20 0.14046 -0.00007 0.00000 0.08202 0.08152 0.22198 D21 2.02166 0.00014 0.00000 0.08036 0.07953 2.10119 D22 -1.78846 0.00034 0.00000 0.14584 0.14782 -1.64064 D23 0.48824 -0.00020 0.00000 0.13701 0.13949 0.62773 D24 2.36944 0.00001 0.00000 0.13535 0.13749 2.50694 D25 1.54179 0.00032 0.00000 0.07332 0.07243 1.61422 D26 -2.46470 -0.00022 0.00000 0.06449 0.06410 -2.40060 D27 -0.58350 -0.00001 0.00000 0.06283 0.06211 -0.52139 D28 -1.07237 -0.00041 0.00000 -0.01388 -0.01404 -1.08641 D29 -3.02253 -0.00041 0.00000 0.00202 0.00219 -3.02033 D30 0.64979 -0.00101 0.00000 0.00740 0.00738 0.65716 D31 1.78170 0.00004 0.00000 -0.05935 -0.05804 1.72366 D32 -0.16845 0.00003 0.00000 -0.04345 -0.04181 -0.21026 D33 -2.77933 -0.00056 0.00000 -0.03807 -0.03663 -2.81595 D34 1.65736 -0.00009 0.00000 0.00174 -0.00030 1.65706 D35 -0.29280 -0.00010 0.00000 0.01764 0.01593 -0.27687 D36 -2.90367 -0.00069 0.00000 0.02302 0.02111 -2.88256 D37 0.71717 -0.00019 0.00000 0.00220 0.00153 0.71870 D38 -1.26988 0.00050 0.00000 0.01278 0.01289 -1.25699 D39 2.42953 0.00051 0.00000 -0.03002 -0.03017 2.39936 D40 1.64081 -0.00054 0.00000 -0.04718 -0.04778 1.59303 D41 -0.34624 0.00016 0.00000 -0.03660 -0.03642 -0.38266 D42 -2.93001 0.00016 0.00000 -0.07939 -0.07949 -3.00949 D43 -1.11545 -0.00082 0.00000 -0.05497 -0.05561 -1.17106 D44 -3.10251 -0.00012 0.00000 -0.04439 -0.04424 3.13644 D45 0.59691 -0.00011 0.00000 -0.08719 -0.08731 0.50960 D46 -1.94578 -0.00076 0.00000 0.02895 0.02846 -1.91732 D47 0.35956 -0.00073 0.00000 0.03282 0.03230 0.39186 D48 2.43395 -0.00072 0.00000 0.03659 0.03632 2.47027 D49 2.55945 -0.00072 0.00000 0.05446 0.05436 2.61381 D50 -1.41840 -0.00069 0.00000 0.05833 0.05821 -1.36019 D51 0.65599 -0.00069 0.00000 0.06210 0.06222 0.71822 D52 0.21442 0.00129 0.00000 0.06416 0.06388 0.27830 D53 2.51976 0.00132 0.00000 0.06804 0.06773 2.58749 D54 -1.68903 0.00133 0.00000 0.07181 0.07174 -1.61729 D55 3.08602 0.00080 0.00000 0.01989 0.01962 3.10565 D56 -0.57039 -0.00021 0.00000 -0.00113 -0.00117 -0.57156 D57 1.13705 0.00024 0.00000 0.00350 0.00327 1.14032 D58 0.97256 0.00025 0.00000 -0.02925 -0.02927 0.94328 D59 -2.68385 -0.00076 0.00000 -0.05027 -0.05007 -2.73392 D60 -0.97641 -0.00031 0.00000 -0.04564 -0.04563 -1.02204 D61 0.33716 -0.00003 0.00000 0.00592 0.00587 0.34303 D62 2.96394 -0.00104 0.00000 -0.01510 -0.01493 2.94901 D63 -1.61181 -0.00059 0.00000 -0.01047 -0.01049 -1.62229 D64 0.48640 0.00011 0.00000 -0.00547 -0.00729 0.47911 D65 -1.45341 -0.00036 0.00000 0.00954 0.00875 -1.44467 D66 1.66032 -0.00008 0.00000 -0.01007 -0.01090 1.64941 D67 1.98877 -0.00016 0.00000 0.02923 0.02815 2.01692 D68 0.04896 -0.00064 0.00000 0.04424 0.04418 0.09315 D69 -3.12049 -0.00036 0.00000 0.02464 0.02453 -3.09596 D70 -1.16844 0.00015 0.00000 0.00460 0.00376 -1.16469 D71 -3.10826 -0.00032 0.00000 0.01961 0.01979 -3.08846 D72 0.00548 -0.00004 0.00000 0.00001 0.00014 0.00562 D73 -1.53834 0.00014 0.00000 -0.02152 -0.02093 -1.55927 D74 1.58593 0.00029 0.00000 -0.03142 -0.03085 1.55508 D75 3.11465 0.00027 0.00000 -0.02465 -0.02483 3.08982 D76 -0.04427 0.00043 0.00000 -0.03455 -0.03475 -0.07902 D77 -0.01295 -0.00001 0.00000 -0.00243 -0.00257 -0.01552 D78 3.11131 0.00015 0.00000 -0.01233 -0.01249 3.09882 D79 1.47195 -0.00008 0.00000 0.01661 0.01659 1.48854 D80 -1.66025 -0.00042 0.00000 0.02167 0.02167 -1.63858 D81 0.00374 0.00008 0.00000 0.00240 0.00232 0.00606 D82 -3.12846 -0.00027 0.00000 0.00747 0.00739 -3.12107 D83 3.12010 0.00033 0.00000 -0.01523 -0.01525 3.10485 D84 -0.01210 -0.00002 0.00000 -0.01017 -0.01017 -0.02227 D85 -0.05344 0.00070 0.00000 0.04818 0.04828 -0.00516 D86 2.11977 0.00080 0.00000 0.03809 0.03809 2.15787 D87 -2.16344 0.00080 0.00000 0.04502 0.04508 -2.11835 D88 -2.23135 0.00000 0.00000 0.04240 0.04245 -2.18890 D89 -0.05814 0.00011 0.00000 0.03230 0.03226 -0.02588 D90 1.94184 0.00010 0.00000 0.03924 0.03925 1.98109 D91 2.04119 -0.00023 0.00000 0.04169 0.04174 2.08293 D92 -2.06878 -0.00013 0.00000 0.03159 0.03155 -2.03723 D93 -0.06881 -0.00013 0.00000 0.03853 0.03854 -0.03026 D94 0.01521 0.00005 0.00000 0.00399 0.00409 0.01930 D95 -3.11065 -0.00006 0.00000 0.01319 0.01342 -3.09723 D96 -0.01197 -0.00008 0.00000 -0.00397 -0.00398 -0.01596 D97 3.12114 0.00021 0.00000 -0.00867 -0.00876 3.11238 Item Value Threshold Converged? Maximum Force 0.010975 0.000450 NO RMS Force 0.001528 0.000300 NO Maximum Displacement 0.225951 0.001800 NO RMS Displacement 0.063600 0.001200 NO Predicted change in Energy=-1.349412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099154 -1.278770 0.465198 2 6 0 -0.723667 -1.327529 0.234574 3 6 0 -1.155951 1.334137 1.228363 4 6 0 -2.419765 0.757685 1.307643 5 1 0 -2.770639 -1.290450 -0.389940 6 1 0 -2.518008 -1.703057 1.373267 7 1 0 -3.246309 1.126179 0.706526 8 1 0 -2.709947 0.308691 2.252639 9 6 0 2.756084 -0.296717 -2.600263 10 1 0 2.979184 -1.347423 -2.722469 11 6 0 1.889984 0.483792 -3.266667 12 1 0 1.162127 0.226479 -4.025929 13 1 0 -0.915865 1.893715 0.322869 14 1 0 -0.391974 -1.104793 -0.782640 15 6 0 -0.093602 0.865769 2.004805 16 1 0 0.892565 1.311714 1.899679 17 1 0 -0.307029 0.469328 2.994034 18 6 0 0.245595 -1.177554 1.240937 19 1 0 1.294654 -1.114703 0.962795 20 1 0 0.069704 -1.605214 2.225018 21 6 0 3.475845 0.558884 -1.612150 22 6 0 2.020974 1.872548 -2.742486 23 8 0 3.002399 1.859038 -1.754345 24 8 0 4.301530 0.250495 -0.792846 25 8 0 1.423039 2.862923 -3.048102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395539 0.000000 3 C 2.880856 2.873839 0.000000 4 C 2.227027 2.894191 1.391333 0.000000 5 H 1.087332 2.140441 3.480600 2.683236 0.000000 6 H 1.086300 2.158078 3.331777 2.463576 1.828378 7 H 2.675441 3.550655 2.164522 1.086418 2.696034 8 H 2.467396 3.270338 2.124990 1.085734 3.089362 9 C 5.825359 4.605165 5.711574 6.570609 6.034708 10 H 5.996287 4.738735 6.316580 7.058465 6.205192 11 C 5.739919 4.729773 5.496008 6.290729 5.757161 12 H 5.750821 4.911522 5.848758 6.446636 5.566699 13 H 3.388966 3.228181 1.091186 2.126513 3.753290 14 H 2.121752 1.092867 3.252102 3.456883 2.418002 15 C 3.315370 2.888123 1.396717 2.430792 4.189345 16 H 4.209362 3.514312 2.155827 3.410130 5.043082 17 H 3.558451 3.319172 2.141532 2.718588 4.540647 18 C 2.471813 1.405250 2.876297 3.294502 3.430769 19 H 3.434014 2.156204 3.474595 4.173926 4.288051 20 H 2.812023 2.160651 3.336965 3.552791 3.873581 21 C 6.226794 4.960327 5.488448 6.582015 6.628152 22 C 6.098811 5.161050 5.113744 6.112824 6.204722 23 O 6.387335 5.290895 5.144311 6.323654 6.716311 24 O 6.700006 5.366410 5.919769 7.060106 7.249305 25 O 6.473232 5.739704 5.222693 6.178323 6.473273 6 7 8 9 10 6 H 0.000000 7 H 2.996589 0.000000 8 H 2.203920 1.829326 0.000000 9 C 6.751502 6.999158 7.334485 0.000000 10 H 6.864448 7.525522 7.736965 1.081060 0.000000 11 C 6.763260 6.525369 7.186986 1.342913 2.199057 12 H 6.813062 6.529923 7.377000 2.201580 2.734570 13 H 4.075164 2.483400 3.074905 5.179373 5.911892 14 H 3.086402 3.916897 4.072328 3.723843 3.896987 15 C 3.588238 3.419489 2.686451 5.538839 6.057009 16 H 4.582353 4.311417 3.756159 5.129253 5.726189 17 H 3.497795 3.781999 2.519819 6.423834 6.839458 18 C 2.816232 4.217366 3.459436 4.672606 4.817671 19 H 3.879566 5.070263 4.441461 3.937037 4.058691 20 H 2.726042 4.556564 3.374946 5.675574 5.745360 21 C 7.067911 7.133403 7.298165 1.492139 2.261302 22 C 7.094133 6.340112 7.055390 2.294848 3.359581 23 O 7.276356 6.755688 7.147754 2.328847 3.349506 24 O 7.417176 7.744986 7.644552 2.440206 2.832911 25 O 7.478537 6.238295 7.190516 3.458452 4.500515 11 12 13 14 15 11 C 0.000000 12 H 1.082804 0.000000 13 H 4.769219 5.099977 0.000000 14 H 3.728448 3.834897 3.238466 0.000000 15 C 5.645259 6.193166 2.135813 3.426659 0.000000 16 H 5.326484 6.030193 2.468902 3.832020 1.087403 17 H 6.635018 7.176160 3.087828 4.092474 1.086872 18 C 5.077655 5.527315 3.409477 2.122887 2.207650 19 H 4.560477 5.167562 3.787674 2.427211 2.633498 20 H 6.151095 6.604758 4.102685 3.083760 2.486146 21 C 2.293037 3.360077 4.981284 4.291378 5.090923 22 C 1.490158 2.257075 4.245217 4.304401 5.293563 23 O 2.327206 3.348424 4.434953 4.609801 4.970213 24 O 3.462625 4.506579 5.582670 4.885272 5.246199 25 O 2.434353 2.824014 4.215837 4.916234 5.640984 16 17 18 19 20 16 H 0.000000 17 H 1.829277 0.000000 18 C 2.654989 2.467988 0.000000 19 H 2.631906 3.033229 1.087123 0.000000 20 H 3.048182 2.244335 1.087311 1.826009 0.000000 21 C 4.424142 5.961131 4.646487 3.766806 5.568570 22 C 4.810149 6.347935 5.321912 4.814594 6.370116 23 O 4.254745 5.952370 5.078639 4.375200 6.036312 24 O 4.471791 5.968849 4.756701 3.739966 5.519013 25 O 5.212311 6.725313 6.008967 5.650246 7.042837 21 22 23 24 25 21 C 0.000000 22 C 2.262747 0.000000 23 O 1.390960 1.392767 0.000000 24 O 1.203378 3.410731 2.280270 0.000000 25 O 3.403611 1.196565 2.275076 4.494071 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.345666 -0.034091 -1.489113 2 6 0 -2.179528 -0.745995 -1.204786 3 6 0 -2.526455 0.943328 1.094079 4 6 0 -3.654427 1.217330 0.327000 5 1 0 -3.322376 0.705387 -2.285932 6 1 0 -4.318793 -0.487328 -1.322838 7 1 0 -3.820378 2.202524 -0.099800 8 1 0 -4.559269 0.658115 0.544619 9 6 0 2.425544 -0.764745 -1.182380 10 1 0 2.434320 -1.577606 -1.895031 11 6 0 2.362429 0.560895 -1.387587 12 1 0 2.228970 1.118032 -2.306418 13 1 0 -1.659075 1.591651 0.959859 14 1 0 -1.249221 -0.338355 -1.608167 15 6 0 -2.314365 -0.320885 1.648696 16 1 0 -1.408214 -0.518775 2.216300 17 1 0 -3.177217 -0.905525 1.956870 18 6 0 -2.041927 -1.621490 -0.114235 19 1 0 -1.066734 -2.049988 0.103079 20 1 0 -2.880346 -2.247087 0.182294 21 6 0 2.544581 -0.994826 0.287100 22 6 0 2.445905 1.238490 -0.063024 23 8 0 2.567429 0.248914 0.909483 24 8 0 2.587923 -2.031231 0.897104 25 8 0 2.407372 2.404928 0.200996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0526337 0.3550776 0.3311653 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 717.1115670127 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.19D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.018293 -0.000346 0.000909 Ang= 2.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832059118 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004073360 -0.001973954 -0.001418954 2 6 0.003427934 0.003223818 0.004186523 3 6 -0.001315298 -0.002246635 -0.000427496 4 6 0.002078648 0.000398311 0.001788692 5 1 -0.000689426 -0.000689737 0.000656253 6 1 0.000862245 0.000167051 0.000420759 7 1 0.000901789 -0.000422406 -0.001554836 8 1 -0.001844606 0.000862562 0.000780785 9 6 -0.002158945 0.006897416 -0.005726011 10 1 -0.001516614 -0.001210177 0.001417698 11 6 0.002515658 -0.005095345 0.005061794 12 1 0.001843249 -0.000015863 -0.001121731 13 1 0.000185662 0.001779902 0.001352830 14 1 -0.000840209 0.000866001 0.000433895 15 6 0.000131062 -0.002346687 -0.002331534 16 1 -0.000233118 -0.000508019 -0.000264284 17 1 0.000035765 0.000870232 0.000117096 18 6 -0.005682298 0.001131344 -0.003744190 19 1 0.000115829 -0.001881837 -0.000116225 20 1 -0.000808451 0.000968811 -0.000097067 21 6 0.004469546 -0.004111035 0.005615398 22 6 -0.001166275 -0.002547532 0.000954088 23 8 0.001154182 0.000662728 0.001221237 24 8 -0.005294659 0.003011068 -0.006384600 25 8 -0.000245032 0.002209985 -0.000820121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006897416 RMS 0.002519617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008752601 RMS 0.001162787 Search for a saddle point. Step number 91 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02217 -0.00097 0.00150 0.00621 0.00812 Eigenvalues --- 0.01213 0.01256 0.01446 0.01779 0.02061 Eigenvalues --- 0.02414 0.02741 0.03219 0.03308 0.03407 Eigenvalues --- 0.03841 0.04189 0.04366 0.04620 0.04737 Eigenvalues --- 0.05074 0.05137 0.05312 0.05445 0.05632 Eigenvalues --- 0.05824 0.06070 0.06281 0.06464 0.06976 Eigenvalues --- 0.07036 0.07326 0.07740 0.09363 0.10006 Eigenvalues --- 0.10281 0.10759 0.10841 0.13734 0.14275 Eigenvalues --- 0.15608 0.17113 0.17855 0.21026 0.21447 Eigenvalues --- 0.23908 0.25528 0.27437 0.28037 0.28170 Eigenvalues --- 0.28257 0.28732 0.28825 0.28957 0.29107 Eigenvalues --- 0.29303 0.29367 0.29376 0.29715 0.30545 Eigenvalues --- 0.32084 0.34246 0.37950 0.41662 0.42565 Eigenvalues --- 0.43938 0.68130 0.80422 4.50327 Eigenvectors required to have negative eigenvalues: R2 D45 D9 R21 D39 1 0.55385 -0.22081 0.20797 -0.19340 -0.16628 D4 D8 D21 D20 D19 1 -0.15712 0.15596 0.14527 0.14373 0.14202 RFO step: Lambda0=8.221966856D-05 Lambda=-2.12422586D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.490 Iteration 1 RMS(Cart)= 0.04381075 RMS(Int)= 0.00299326 Iteration 2 RMS(Cart)= 0.00505169 RMS(Int)= 0.00035862 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00035861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00367 0.00000 -0.00383 -0.00386 2.63332 R2 4.20847 0.00008 0.00000 0.00842 0.00803 4.21651 R3 2.05476 -0.00008 0.00000 -0.00072 -0.00072 2.05404 R4 2.05281 -0.00005 0.00000 0.00114 0.00114 2.05394 R5 8.70250 -0.00035 0.00000 -0.13473 -0.13443 8.56807 R6 2.06522 -0.00048 0.00000 -0.00183 -0.00183 2.06339 R7 2.65554 -0.00719 0.00000 -0.02412 -0.02412 2.63142 R8 2.62924 -0.00195 0.00000 0.00260 0.00244 2.63168 R9 10.38595 -0.00021 0.00000 -0.23903 -0.23930 10.14665 R10 2.06204 -0.00017 0.00000 -0.00122 -0.00122 2.06082 R11 2.63941 -0.00154 0.00000 -0.01377 -0.01357 2.62585 R12 2.05303 0.00003 0.00000 0.00096 0.00096 2.05399 R13 2.05174 0.00082 0.00000 0.00315 0.00315 2.05489 R14 2.04291 0.00070 0.00000 0.00256 0.00256 2.04547 R15 2.53774 -0.00668 0.00000 -0.00576 -0.00542 2.53231 R16 2.81973 -0.00056 0.00000 -0.00293 -0.00279 2.81695 R17 2.04620 -0.00045 0.00000 -0.00157 -0.00157 2.04464 R18 2.81599 0.00057 0.00000 -0.00129 -0.00118 2.81481 R19 2.05489 -0.00039 0.00000 -0.00091 -0.00091 2.05398 R20 2.05389 -0.00022 0.00000 -0.00021 -0.00021 2.05368 R21 4.17185 -0.00161 0.00000 0.03512 0.03557 4.20742 R22 2.05437 0.00003 0.00000 0.00004 0.00004 2.05441 R23 2.05472 -0.00034 0.00000 -0.00134 -0.00134 2.05338 R24 2.62853 -0.00070 0.00000 0.00648 0.00615 2.63469 R25 2.27405 -0.00875 0.00000 -0.01098 -0.01098 2.26307 R26 2.63195 0.00026 0.00000 0.00271 0.00237 2.63432 R27 2.26118 0.00216 0.00000 0.00415 0.00415 2.26533 A1 1.80941 0.00048 0.00000 -0.00426 -0.00413 1.80529 A2 2.06956 0.00015 0.00000 0.01141 0.01143 2.08099 A3 2.09964 -0.00024 0.00000 -0.00998 -0.01002 2.08962 A4 1.79099 -0.00027 0.00000 -0.00445 -0.00461 1.78638 A5 1.55623 -0.00008 0.00000 0.01321 0.01331 1.56953 A6 1.99886 0.00000 0.00000 -0.00431 -0.00430 1.99456 A7 2.56563 0.00032 0.00000 -0.04279 -0.04211 2.52352 A8 2.03291 -0.00008 0.00000 0.00320 0.00339 2.03631 A9 2.16248 -0.00040 0.00000 -0.01107 -0.01155 2.15092 A10 0.55874 0.00034 0.00000 -0.03570 -0.03418 0.52456 A11 1.46638 0.00028 0.00000 0.04635 0.04632 1.51269 A12 2.02136 0.00061 0.00000 0.01576 0.01549 2.03686 A13 2.07821 0.00093 0.00000 -0.00233 -0.00222 2.07599 A14 2.04835 0.00075 0.00000 0.00639 0.00605 2.05441 A15 2.11798 -0.00045 0.00000 -0.00247 -0.00242 2.11556 A16 0.76514 0.00044 0.00000 -0.01523 -0.01476 0.75038 A17 1.55204 -0.00092 0.00000 0.03095 0.03042 1.58246 A18 2.05547 -0.00027 0.00000 0.00373 0.00376 2.05923 A19 1.79932 -0.00099 0.00000 -0.00098 -0.00123 1.79808 A20 1.78276 0.00008 0.00000 -0.01352 -0.01372 1.76904 A21 1.56037 0.00084 0.00000 0.02761 0.02775 1.58812 A22 2.11649 -0.00011 0.00000 -0.01103 -0.01113 2.10536 A23 2.05297 0.00040 0.00000 0.00892 0.00887 2.06183 A24 2.00260 -0.00020 0.00000 -0.00257 -0.00247 2.00012 A25 1.57877 -0.00038 0.00000 -0.03336 -0.03345 1.54532 A26 1.51901 0.00030 0.00000 0.02274 0.02273 1.54174 A27 1.65609 -0.00033 0.00000 0.01598 0.01609 1.67218 A28 2.26775 -0.00035 0.00000 0.00714 0.00758 2.27533 A29 2.13249 -0.00054 0.00000 -0.00889 -0.00905 2.12343 A30 1.88226 0.00090 0.00000 0.00180 0.00152 1.88377 A31 1.61231 0.00027 0.00000 -0.00785 -0.00842 1.60389 A32 1.81081 0.00039 0.00000 0.01472 0.01503 1.82584 A33 1.17757 -0.00019 0.00000 0.01557 0.01565 1.19322 A34 2.26969 -0.00032 0.00000 -0.00292 -0.00261 2.26708 A35 1.88642 0.00040 0.00000 0.00243 0.00226 1.88867 A36 2.12611 -0.00006 0.00000 0.00152 0.00111 2.12722 A37 2.09270 0.00037 0.00000 0.00723 0.00738 2.10007 A38 2.07022 -0.00033 0.00000 -0.00094 -0.00108 2.06914 A39 1.80790 -0.00043 0.00000 -0.00199 -0.00224 1.80566 A40 1.99947 -0.00007 0.00000 -0.00046 -0.00052 1.99895 A41 1.77908 -0.00007 0.00000 -0.00008 -0.00012 1.77896 A42 1.57829 0.00056 0.00000 -0.01042 -0.01020 1.56809 A43 1.81378 0.00089 0.00000 -0.00968 -0.01026 1.80352 A44 2.08121 -0.00049 0.00000 0.00611 0.00609 2.08730 A45 2.08817 -0.00007 0.00000 -0.00048 -0.00044 2.08773 A46 1.75512 0.00024 0.00000 0.00554 0.00585 1.76098 A47 1.59683 -0.00050 0.00000 -0.00964 -0.00949 1.58734 A48 1.99369 0.00023 0.00000 0.00131 0.00126 1.99495 A49 1.87978 0.00050 0.00000 -0.00093 -0.00062 1.87916 A50 2.25866 0.00048 0.00000 0.00408 0.00389 2.26255 A51 2.14443 -0.00097 0.00000 -0.00287 -0.00306 2.14137 A52 1.87808 0.00003 0.00000 -0.00104 -0.00076 1.87731 A53 2.26216 0.00053 0.00000 0.00128 0.00112 2.26329 A54 2.14285 -0.00056 0.00000 -0.00011 -0.00028 2.14258 A55 1.89805 -0.00184 0.00000 -0.00211 -0.00227 1.89578 D1 -1.45476 -0.00002 0.00000 0.02424 0.02345 -1.43131 D2 -1.69071 0.00012 0.00000 -0.00703 -0.00576 -1.69647 D3 1.05037 0.00061 0.00000 0.01951 0.01960 1.06997 D4 0.51500 0.00004 0.00000 0.02139 0.02047 0.53547 D5 0.27906 0.00019 0.00000 -0.00987 -0.00874 0.27032 D6 3.02013 0.00068 0.00000 0.01667 0.01662 3.03675 D7 3.13252 -0.00015 0.00000 0.01419 0.01324 -3.13743 D8 2.89658 0.00000 0.00000 -0.01708 -0.01598 2.88060 D9 -0.64554 0.00049 0.00000 0.00946 0.00939 -0.63615 D10 0.07449 0.00002 0.00000 0.01257 0.01269 0.08717 D11 2.28269 -0.00050 0.00000 -0.00625 -0.00621 2.27648 D12 -1.98978 -0.00050 0.00000 -0.00367 -0.00372 -1.99350 D13 -2.08938 -0.00023 0.00000 0.00365 0.00375 -2.08563 D14 0.11882 -0.00075 0.00000 -0.01518 -0.01515 0.10368 D15 2.12954 -0.00075 0.00000 -0.01259 -0.01266 2.11688 D16 2.18718 -0.00019 0.00000 0.00530 0.00541 2.19258 D17 -1.88780 -0.00071 0.00000 -0.01352 -0.01349 -1.90130 D18 0.12291 -0.00071 0.00000 -0.01094 -0.01100 0.11191 D19 -2.04638 0.00038 0.00000 -0.01059 -0.01078 -2.05716 D20 0.22198 0.00005 0.00000 -0.00216 -0.00220 0.21978 D21 2.10119 0.00099 0.00000 0.00089 0.00106 2.10225 D22 -1.64064 -0.00010 0.00000 0.06912 0.07001 -1.57062 D23 0.62773 -0.00043 0.00000 0.07755 0.07859 0.70632 D24 2.50694 0.00051 0.00000 0.08059 0.08185 2.58879 D25 1.61422 0.00003 0.00000 -0.00546 -0.00556 1.60866 D26 -2.40060 -0.00030 0.00000 0.00297 0.00302 -2.39759 D27 -0.52139 0.00064 0.00000 0.00602 0.00628 -0.51511 D28 -1.08641 -0.00064 0.00000 -0.04051 -0.04035 -1.12676 D29 -3.02033 -0.00133 0.00000 -0.04360 -0.04337 -3.06370 D30 0.65716 -0.00072 0.00000 -0.05828 -0.05820 0.59896 D31 1.72366 -0.00017 0.00000 -0.06372 -0.06297 1.66070 D32 -0.21026 -0.00086 0.00000 -0.06681 -0.06599 -0.27625 D33 -2.81595 -0.00025 0.00000 -0.08149 -0.08082 -2.89677 D34 1.65706 -0.00030 0.00000 -0.01669 -0.01748 1.63957 D35 -0.27687 -0.00099 0.00000 -0.01977 -0.02051 -0.29738 D36 -2.88256 -0.00038 0.00000 -0.03446 -0.03534 -2.91790 D37 0.71870 -0.00055 0.00000 0.03105 0.03050 0.74919 D38 -1.25699 0.00016 0.00000 0.05473 0.05438 -1.20261 D39 2.39936 0.00001 0.00000 0.06530 0.06496 2.46432 D40 1.59303 0.00038 0.00000 0.01471 0.01458 1.60761 D41 -0.38266 0.00109 0.00000 0.03839 0.03847 -0.34420 D42 -3.00949 0.00094 0.00000 0.04896 0.04905 -2.96045 D43 -1.17106 0.00033 0.00000 -0.00875 -0.00885 -1.17991 D44 3.13644 0.00104 0.00000 0.01493 0.01504 -3.13171 D45 0.50960 0.00089 0.00000 0.02550 0.02562 0.53522 D46 -1.91732 0.00033 0.00000 -0.00588 -0.00635 -1.92368 D47 0.39186 0.00019 0.00000 -0.00778 -0.00810 0.38376 D48 2.47027 -0.00002 0.00000 -0.01035 -0.01076 2.45951 D49 2.61381 -0.00006 0.00000 -0.01193 -0.01218 2.60163 D50 -1.36019 -0.00019 0.00000 -0.01383 -0.01392 -1.37411 D51 0.71822 -0.00040 0.00000 -0.01641 -0.01659 0.70163 D52 0.27830 -0.00048 0.00000 0.01107 0.01067 0.28897 D53 2.58749 -0.00061 0.00000 0.00917 0.00892 2.59641 D54 -1.61729 -0.00082 0.00000 0.00660 0.00626 -1.61103 D55 3.10565 -0.00004 0.00000 -0.01363 -0.01362 3.09203 D56 -0.57156 -0.00013 0.00000 -0.00190 -0.00184 -0.57340 D57 1.14032 0.00017 0.00000 -0.01571 -0.01554 1.12478 D58 0.94328 -0.00035 0.00000 -0.03213 -0.03220 0.91109 D59 -2.73392 -0.00045 0.00000 -0.02040 -0.02042 -2.75434 D60 -1.02204 -0.00015 0.00000 -0.03421 -0.03412 -1.05616 D61 0.34303 -0.00030 0.00000 -0.03772 -0.03758 0.30545 D62 2.94901 -0.00039 0.00000 -0.02600 -0.02580 2.92321 D63 -1.62229 -0.00009 0.00000 -0.03980 -0.03950 -1.66180 D64 0.47911 -0.00023 0.00000 0.00649 0.00667 0.48578 D65 -1.44467 -0.00089 0.00000 -0.00526 -0.00507 -1.44974 D66 1.64941 -0.00039 0.00000 0.02005 0.02013 1.66955 D67 2.01692 -0.00045 0.00000 -0.01859 -0.01854 1.99838 D68 0.09315 -0.00110 0.00000 -0.03033 -0.03028 0.06287 D69 -3.09596 -0.00060 0.00000 -0.00502 -0.00507 -3.10103 D70 -1.16469 0.00004 0.00000 -0.01751 -0.01750 -1.18219 D71 -3.08846 -0.00061 0.00000 -0.02925 -0.02924 -3.11770 D72 0.00562 -0.00011 0.00000 -0.00394 -0.00404 0.00158 D73 -1.55927 -0.00025 0.00000 -0.02204 -0.02207 -1.58134 D74 1.55508 0.00011 0.00000 -0.01063 -0.01065 1.54442 D75 3.08982 0.00048 0.00000 0.00855 0.00857 3.09839 D76 -0.07902 0.00084 0.00000 0.01996 0.01998 -0.05904 D77 -0.01552 0.00003 0.00000 0.00716 0.00721 -0.00831 D78 3.09882 0.00039 0.00000 0.01856 0.01862 3.11745 D79 1.48854 0.00020 0.00000 -0.00486 -0.00525 1.48329 D80 -1.63858 -0.00045 0.00000 -0.01537 -0.01572 -1.65431 D81 0.00606 0.00014 0.00000 -0.00049 -0.00040 0.00566 D82 -3.12107 -0.00050 0.00000 -0.01100 -0.01087 -3.13194 D83 3.10485 0.00058 0.00000 0.02217 0.02225 3.12709 D84 -0.02227 -0.00006 0.00000 0.01165 0.01177 -0.01050 D85 -0.00516 0.00033 0.00000 0.03625 0.03647 0.03131 D86 2.15787 0.00024 0.00000 0.04154 0.04161 2.19947 D87 -2.11835 0.00040 0.00000 0.04143 0.04147 -2.07688 D88 -2.18890 0.00013 0.00000 0.02908 0.02926 -2.15964 D89 -0.02588 0.00004 0.00000 0.03437 0.03440 0.00852 D90 1.98109 0.00020 0.00000 0.03426 0.03427 2.01536 D91 2.08293 0.00008 0.00000 0.03204 0.03220 2.11513 D92 -2.03723 -0.00001 0.00000 0.03733 0.03734 -1.99989 D93 -0.03026 0.00015 0.00000 0.03722 0.03721 0.00694 D94 0.01930 0.00003 0.00000 -0.00746 -0.00744 0.01186 D95 -3.09723 -0.00033 0.00000 -0.01808 -0.01802 -3.11525 D96 -0.01596 -0.00010 0.00000 0.00511 0.00504 -0.01091 D97 3.11238 0.00051 0.00000 0.01476 0.01464 3.12702 Item Value Threshold Converged? Maximum Force 0.008753 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.181011 0.001800 NO RMS Displacement 0.046120 0.001200 NO Predicted change in Energy=-9.618407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068707 -1.289371 0.449987 2 6 0 -0.691043 -1.354693 0.250991 3 6 0 -1.107184 1.329444 1.181893 4 6 0 -2.378710 0.766734 1.259268 5 1 0 -2.730731 -1.302242 -0.411999 6 1 0 -2.503231 -1.709037 1.353548 7 1 0 -3.183574 1.127659 0.624182 8 1 0 -2.703060 0.362081 2.215037 9 6 0 2.689775 -0.279809 -2.572503 10 1 0 2.897630 -1.336462 -2.681603 11 6 0 1.833138 0.509201 -3.235338 12 1 0 1.111001 0.260058 -4.001573 13 1 0 -0.852604 1.884924 0.278616 14 1 0 -0.331939 -1.155035 -0.760655 15 6 0 -0.066517 0.869692 1.979675 16 1 0 0.931244 1.287928 1.875038 17 1 0 -0.299029 0.500799 2.975119 18 6 0 0.236102 -1.222722 1.281530 19 1 0 1.298206 -1.210490 1.049860 20 1 0 -0.001591 -1.606064 2.270093 21 6 0 3.435447 0.567951 -1.599180 22 6 0 1.988298 1.899078 -2.722624 23 8 0 2.977326 1.877150 -1.740465 24 8 0 4.272241 0.258135 -0.800460 25 8 0 1.409289 2.900261 -3.037923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393494 0.000000 3 C 2.884165 2.871296 0.000000 4 C 2.231279 2.892282 1.392626 0.000000 5 H 1.086951 2.145376 3.478817 2.682856 0.000000 6 H 1.086900 2.150632 3.348250 2.480692 1.826032 7 H 2.667454 3.537521 2.159434 1.086926 2.680141 8 H 2.499020 3.294389 2.133072 1.087401 3.109993 9 C 5.726937 4.534029 5.576923 6.439508 5.924106 10 H 5.871420 4.634545 6.170266 6.913296 6.068832 11 C 5.660466 4.690424 5.369378 6.165020 5.664051 12 H 5.685742 4.892758 5.738662 6.333345 5.484955 13 H 3.403590 3.243760 1.090540 2.130968 3.763288 14 H 2.121335 1.091900 3.247634 3.458693 2.428463 15 C 3.318172 2.885527 1.389538 2.424010 4.187534 16 H 4.203921 3.500398 2.153453 3.406848 5.034837 17 H 3.565496 3.319246 2.134344 2.709232 4.542764 18 C 2.451133 1.392488 2.885809 3.285676 3.417084 19 H 3.420844 2.148510 3.500656 4.180069 4.286932 20 H 2.772372 2.148325 3.320198 3.507510 3.838506 21 C 6.159906 4.914021 5.380495 6.481872 6.552005 22 C 6.057307 5.158322 5.015152 6.017344 6.152778 23 O 6.347235 5.278980 5.052067 6.238473 6.667479 24 O 6.645752 5.323622 5.832293 6.981139 7.185214 25 O 6.466451 5.773472 5.158192 6.112833 6.457265 6 7 8 9 10 6 H 0.000000 7 H 3.006939 0.000000 8 H 2.252026 1.829706 0.000000 9 C 6.665124 6.833446 7.239836 0.000000 10 H 6.752078 7.347187 7.630849 1.082415 0.000000 11 C 6.691977 6.359700 7.092624 1.340043 2.201418 12 H 6.754060 6.371320 7.294087 2.196868 2.735552 13 H 4.098365 2.475133 3.081065 5.036209 5.762333 14 H 3.080792 3.906442 4.096168 3.630368 3.762057 15 C 3.602701 3.408805 2.695259 5.444338 5.948176 16 H 4.587959 4.303725 3.765761 5.032976 5.614007 17 H 3.517296 3.773653 2.525139 6.349678 6.752234 18 C 2.783098 4.201259 3.467233 4.665101 4.775259 19 H 3.845998 5.072918 4.454295 3.990507 4.061753 20 H 2.666245 4.506359 3.342837 5.696765 5.744341 21 C 7.012216 7.004859 7.229931 1.490664 2.255587 22 C 7.057443 6.208419 6.982242 2.293939 3.361144 23 O 7.243629 6.641535 7.085776 2.329687 3.349537 24 O 7.376757 7.640344 7.599924 2.435923 2.823296 25 O 7.472513 6.135757 7.137742 3.459640 4.504658 11 12 13 14 15 11 C 0.000000 12 H 1.081975 0.000000 13 H 4.631814 4.981561 0.000000 14 H 3.685281 3.819439 3.254616 0.000000 15 C 5.561924 6.126461 2.131251 3.417510 0.000000 16 H 5.247454 5.968533 2.467201 3.809275 1.086921 17 H 6.566276 7.121824 3.081132 4.086426 1.086763 18 C 5.094329 5.556552 3.442176 2.120795 2.226472 19 H 4.648270 5.264460 3.847387 2.436886 2.655971 20 H 6.176597 6.637324 4.108187 3.081881 2.493577 21 C 2.290820 3.356984 4.862913 4.226701 5.016274 22 C 1.489533 2.256490 4.132599 4.308182 5.233882 23 O 2.327036 3.348248 4.329563 4.594063 4.911150 24 O 3.455560 4.498953 5.484058 4.816338 5.189217 25 O 2.436347 2.826352 4.140833 4.966211 5.610481 16 17 18 19 20 16 H 0.000000 17 H 1.828476 0.000000 18 C 2.671860 2.474900 0.000000 19 H 2.656628 3.030890 1.087146 0.000000 20 H 3.066176 2.241518 1.086602 1.826176 0.000000 21 C 4.342763 5.905509 4.662704 3.840321 5.613452 22 C 4.757033 6.296930 5.371134 4.937335 6.416611 23 O 4.195891 5.904709 5.124058 4.487636 6.090263 24 O 4.402388 5.933835 4.776824 3.798082 5.582936 25 O 5.192815 6.695703 6.085477 5.798326 7.104405 21 22 23 24 25 21 C 0.000000 22 C 2.264567 0.000000 23 O 1.394216 1.394021 0.000000 24 O 1.197567 3.406436 2.276318 0.000000 25 O 3.408074 1.198763 2.277915 4.492613 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.321360 -0.037872 -1.475398 2 6 0 -2.185667 -0.787240 -1.174606 3 6 0 -2.436303 0.981448 1.073340 4 6 0 -3.566664 1.272578 0.313778 5 1 0 -3.281795 0.683004 -2.287945 6 1 0 -4.307530 -0.459786 -1.299871 7 1 0 -3.685828 2.248246 -0.150205 8 1 0 -4.499581 0.777251 0.572155 9 6 0 2.348359 -0.789130 -1.179244 10 1 0 2.319728 -1.615910 -1.877267 11 6 0 2.309753 0.532504 -1.397209 12 1 0 2.188667 1.079970 -2.322568 13 1 0 -1.552178 1.602496 0.925355 14 1 0 -1.240862 -0.434919 -1.593485 15 6 0 -2.266042 -0.265561 1.662233 16 1 0 -1.357276 -0.492639 2.213574 17 1 0 -3.146644 -0.803940 2.002443 18 6 0 -2.104040 -1.643219 -0.079316 19 1 0 -1.164891 -2.144268 0.141671 20 1 0 -2.987662 -2.186128 0.244978 21 6 0 2.500639 -1.008165 0.287356 22 6 0 2.437295 1.224765 -0.084496 23 8 0 2.558542 0.243682 0.898391 24 8 0 2.553965 -2.032621 0.905265 25 8 0 2.439996 2.397186 0.165411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0479559 0.3626267 0.3365881 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 719.2484803222 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.008414 -0.002854 0.005289 Ang= 1.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832670417 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000727854 0.000148385 0.000842756 2 6 0.000125829 0.000947421 -0.000415393 3 6 -0.002850687 -0.000704763 -0.000605671 4 6 -0.000195907 -0.000324846 -0.000739387 5 1 -0.000283158 -0.000552860 0.000068088 6 1 0.000559648 0.000832817 0.000479439 7 1 0.000540367 -0.000186178 -0.000565732 8 1 -0.000535945 -0.000125921 -0.000550411 9 6 -0.000250971 0.003759782 -0.003716310 10 1 -0.001911732 -0.000237387 0.000604345 11 6 0.001266064 -0.003890943 0.002599295 12 1 0.000697274 -0.000142525 -0.000883071 13 1 0.000100304 0.000523267 0.000132702 14 1 0.000029489 0.001030668 0.000153188 15 6 0.002860419 -0.001436673 0.001545651 16 1 -0.000094901 -0.000032847 -0.000345959 17 1 0.000373081 -0.000034076 -0.000037777 18 6 0.001100759 0.000209112 -0.000452665 19 1 0.000108018 -0.000694168 0.000158111 20 1 -0.000748193 0.000620016 0.000112707 21 6 -0.001147112 0.000432921 0.000288460 22 6 -0.000786609 0.001154934 0.000788603 23 8 -0.000221737 -0.000080674 0.000033012 24 8 0.000888980 0.000035360 0.000165945 25 8 0.001104573 -0.001250824 0.000340077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003890943 RMS 0.001136939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004373531 RMS 0.000536530 Search for a saddle point. Step number 92 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02247 -0.00062 0.00180 0.00650 0.00802 Eigenvalues --- 0.01219 0.01252 0.01445 0.01797 0.02068 Eigenvalues --- 0.02416 0.02775 0.03232 0.03311 0.03415 Eigenvalues --- 0.03852 0.04204 0.04389 0.04618 0.04747 Eigenvalues --- 0.05084 0.05161 0.05345 0.05437 0.05670 Eigenvalues --- 0.05873 0.06084 0.06312 0.06520 0.07005 Eigenvalues --- 0.07059 0.07366 0.07759 0.09368 0.10015 Eigenvalues --- 0.10299 0.10773 0.10858 0.13744 0.14378 Eigenvalues --- 0.15664 0.17146 0.17877 0.21059 0.21474 Eigenvalues --- 0.23875 0.25530 0.27526 0.28040 0.28171 Eigenvalues --- 0.28258 0.28749 0.28849 0.28960 0.29113 Eigenvalues --- 0.29304 0.29368 0.29378 0.29784 0.30601 Eigenvalues --- 0.32103 0.34251 0.37973 0.41759 0.42580 Eigenvalues --- 0.43961 0.68283 0.80506 4.50025 Eigenvectors required to have negative eigenvalues: R2 D45 D9 R21 D39 1 0.55220 -0.22084 0.20423 -0.19826 -0.17241 D4 D8 D21 D42 D20 1 -0.15837 0.15505 0.14443 -0.14238 0.14101 RFO step: Lambda0=1.023719252D-06 Lambda=-8.28600622D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04260523 RMS(Int)= 0.00394692 Iteration 2 RMS(Cart)= 0.00663834 RMS(Int)= 0.00021887 Iteration 3 RMS(Cart)= 0.00000759 RMS(Int)= 0.00021881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00042 0.00000 0.00075 0.00083 2.63416 R2 4.21651 -0.00166 0.00000 0.00482 0.00489 4.22140 R3 2.05404 0.00012 0.00000 0.00008 0.00008 2.05411 R4 2.05394 -0.00015 0.00000 -0.00030 -0.00030 2.05365 R5 8.56807 -0.00038 0.00000 -0.12494 -0.12471 8.44337 R6 2.06339 0.00006 0.00000 -0.00001 -0.00001 2.06338 R7 2.63142 0.00019 0.00000 0.00445 0.00441 2.63583 R8 2.63168 -0.00014 0.00000 -0.00009 -0.00015 2.63154 R9 10.14665 -0.00008 0.00000 -0.25512 -0.25533 9.89133 R10 2.06082 0.00018 0.00000 0.00114 0.00114 2.06197 R11 2.62585 0.00308 0.00000 0.01542 0.01542 2.64127 R12 2.05399 -0.00013 0.00000 -0.00026 -0.00026 2.05373 R13 2.05489 -0.00028 0.00000 -0.00130 -0.00130 2.05359 R14 2.04547 -0.00020 0.00000 -0.00110 -0.00110 2.04437 R15 2.53231 -0.00437 0.00000 0.00098 0.00114 2.53346 R16 2.81695 0.00054 0.00000 0.00201 0.00206 2.81901 R17 2.04464 0.00019 0.00000 0.00033 0.00033 2.04497 R18 2.81481 0.00063 0.00000 0.00172 0.00176 2.81657 R19 2.05398 -0.00007 0.00000 -0.00073 -0.00073 2.05326 R20 2.05368 -0.00010 0.00000 -0.00045 -0.00045 2.05324 R21 4.20742 -0.00095 0.00000 0.02119 0.02112 4.22854 R22 2.05441 0.00006 0.00000 -0.00060 -0.00060 2.05381 R23 2.05338 0.00005 0.00000 0.00004 0.00004 2.05342 R24 2.63469 -0.00073 0.00000 -0.00566 -0.00578 2.62890 R25 2.26307 0.00072 0.00000 0.00436 0.00436 2.26743 R26 2.63432 -0.00069 0.00000 -0.00128 -0.00141 2.63291 R27 2.26533 -0.00167 0.00000 -0.00216 -0.00216 2.26318 A1 1.80529 0.00010 0.00000 -0.00395 -0.00423 1.80106 A2 2.08099 -0.00018 0.00000 0.00496 0.00499 2.08598 A3 2.08962 0.00014 0.00000 -0.00706 -0.00706 2.08256 A4 1.78638 -0.00003 0.00000 -0.00972 -0.00971 1.77668 A5 1.56953 -0.00020 0.00000 0.00942 0.00964 1.57918 A6 1.99456 0.00012 0.00000 0.00430 0.00430 1.99887 A7 2.52352 -0.00010 0.00000 -0.01780 -0.01754 2.50598 A8 2.03631 -0.00018 0.00000 0.01128 0.01134 2.04765 A9 2.15092 0.00059 0.00000 -0.00062 -0.00078 2.15014 A10 0.52456 0.00004 0.00000 -0.01911 -0.01822 0.50634 A11 1.51269 -0.00038 0.00000 0.01300 0.01292 1.52561 A12 2.03686 -0.00034 0.00000 -0.00484 -0.00505 2.03181 A13 2.07599 0.00001 0.00000 -0.01095 -0.01174 2.06425 A14 2.05441 -0.00020 0.00000 -0.00233 -0.00303 2.05138 A15 2.11556 0.00075 0.00000 0.00801 0.00811 2.12366 A16 0.75038 0.00022 0.00000 -0.02528 -0.02481 0.72557 A17 1.58246 -0.00066 0.00000 0.03989 0.03978 1.62224 A18 2.05923 -0.00055 0.00000 0.00113 0.00147 2.06071 A19 1.79808 -0.00011 0.00000 -0.00240 -0.00292 1.79517 A20 1.76904 0.00004 0.00000 0.00105 0.00112 1.77016 A21 1.58812 -0.00027 0.00000 -0.00250 -0.00215 1.58597 A22 2.10536 0.00000 0.00000 -0.00339 -0.00333 2.10203 A23 2.06183 0.00019 0.00000 0.00629 0.00633 2.06816 A24 2.00012 -0.00003 0.00000 -0.00071 -0.00077 1.99936 A25 1.54532 -0.00027 0.00000 -0.04384 -0.04370 1.50162 A26 1.54174 0.00012 0.00000 0.01396 0.01393 1.55567 A27 1.67218 -0.00044 0.00000 0.02260 0.02246 1.69464 A28 2.27533 -0.00074 0.00000 -0.00327 -0.00337 2.27197 A29 2.12343 0.00016 0.00000 0.00538 0.00546 2.12889 A30 1.88377 0.00060 0.00000 -0.00155 -0.00165 1.88212 A31 1.60389 0.00020 0.00000 0.00665 0.00646 1.61035 A32 1.82584 0.00023 0.00000 -0.01233 -0.01240 1.81344 A33 1.19322 -0.00031 0.00000 0.02317 0.02350 1.21671 A34 2.26708 -0.00015 0.00000 0.00021 0.00018 2.26726 A35 1.88867 0.00000 0.00000 -0.00168 -0.00175 1.88692 A36 2.12722 0.00016 0.00000 0.00178 0.00177 2.12899 A37 2.10007 0.00003 0.00000 -0.00509 -0.00503 2.09504 A38 2.06914 0.00016 0.00000 0.00456 0.00449 2.07363 A39 1.80566 -0.00059 0.00000 -0.00625 -0.00640 1.79925 A40 1.99895 -0.00006 0.00000 0.00486 0.00484 2.00379 A41 1.77896 0.00026 0.00000 -0.00411 -0.00426 1.77470 A42 1.56809 0.00013 0.00000 0.00337 0.00359 1.57168 A43 1.80352 0.00002 0.00000 -0.00962 -0.00985 1.79367 A44 2.08730 -0.00001 0.00000 0.00332 0.00330 2.09059 A45 2.08773 -0.00013 0.00000 -0.00363 -0.00360 2.08413 A46 1.76098 0.00035 0.00000 0.00949 0.00957 1.77054 A47 1.58734 -0.00038 0.00000 -0.00563 -0.00557 1.58177 A48 1.99495 0.00014 0.00000 0.00324 0.00324 1.99819 A49 1.87916 -0.00005 0.00000 0.00240 0.00252 1.88168 A50 2.26255 0.00019 0.00000 -0.00343 -0.00351 2.25904 A51 2.14137 -0.00014 0.00000 0.00114 0.00106 2.14243 A52 1.87731 0.00026 0.00000 0.00140 0.00151 1.87883 A53 2.26329 0.00006 0.00000 -0.00047 -0.00053 2.26276 A54 2.14258 -0.00032 0.00000 -0.00092 -0.00098 2.14160 A55 1.89578 -0.00082 0.00000 -0.00056 -0.00062 1.89516 D1 -1.43131 0.00016 0.00000 0.05048 0.05029 -1.38102 D2 -1.69647 0.00035 0.00000 0.02325 0.02384 -1.67263 D3 1.06997 0.00045 0.00000 0.04014 0.04026 1.11023 D4 0.53547 0.00010 0.00000 0.03800 0.03764 0.57311 D5 0.27032 0.00030 0.00000 0.01077 0.01119 0.28150 D6 3.03675 0.00040 0.00000 0.02767 0.02761 3.06436 D7 -3.13743 0.00029 0.00000 0.04388 0.04359 -3.09384 D8 2.88060 0.00049 0.00000 0.01665 0.01714 2.89774 D9 -0.63615 0.00058 0.00000 0.03355 0.03356 -0.60259 D10 0.08717 -0.00040 0.00000 -0.04159 -0.04152 0.04565 D11 2.27648 -0.00042 0.00000 -0.04588 -0.04592 2.23056 D12 -1.99350 -0.00051 0.00000 -0.04707 -0.04707 -2.04057 D13 -2.08563 -0.00022 0.00000 -0.04114 -0.04108 -2.12670 D14 0.10368 -0.00025 0.00000 -0.04543 -0.04547 0.05821 D15 2.11688 -0.00033 0.00000 -0.04662 -0.04662 2.07026 D16 2.19258 -0.00029 0.00000 -0.04686 -0.04678 2.14580 D17 -1.90130 -0.00032 0.00000 -0.05115 -0.05118 -1.95247 D18 0.11191 -0.00040 0.00000 -0.05234 -0.05233 0.05958 D19 -2.05716 0.00057 0.00000 0.01961 0.01939 -2.03777 D20 0.21978 -0.00017 0.00000 0.01815 0.01791 0.23769 D21 2.10225 0.00045 0.00000 0.01800 0.01811 2.12036 D22 -1.57062 0.00020 0.00000 0.08712 0.08752 -1.48310 D23 0.70632 -0.00053 0.00000 0.08566 0.08604 0.79236 D24 2.58879 0.00008 0.00000 0.08552 0.08624 2.67503 D25 1.60866 0.00013 0.00000 0.02742 0.02707 1.63573 D26 -2.39759 -0.00060 0.00000 0.02596 0.02559 -2.37199 D27 -0.51511 0.00001 0.00000 0.02582 0.02578 -0.48933 D28 -1.12676 0.00009 0.00000 -0.00562 -0.00557 -1.13232 D29 -3.06370 -0.00036 0.00000 -0.01226 -0.01210 -3.07580 D30 0.59896 -0.00040 0.00000 -0.01945 -0.01933 0.57962 D31 1.66070 0.00017 0.00000 -0.01973 -0.01949 1.64121 D32 -0.27625 -0.00028 0.00000 -0.02636 -0.02602 -0.30227 D33 -2.89677 -0.00032 0.00000 -0.03355 -0.03326 -2.93003 D34 1.63957 0.00022 0.00000 0.01447 0.01396 1.65353 D35 -0.29738 -0.00023 0.00000 0.00784 0.00743 -0.28995 D36 -2.91790 -0.00027 0.00000 0.00065 0.00019 -2.91771 D37 0.74919 0.00009 0.00000 0.06868 0.06823 0.81742 D38 -1.20261 0.00012 0.00000 0.07076 0.07054 -1.13207 D39 2.46432 -0.00023 0.00000 0.06632 0.06598 2.53030 D40 1.60761 0.00030 0.00000 0.03626 0.03615 1.64375 D41 -0.34420 0.00032 0.00000 0.03834 0.03846 -0.30574 D42 -2.96045 -0.00002 0.00000 0.03390 0.03389 -2.92655 D43 -1.17991 0.00041 0.00000 0.01458 0.01450 -1.16541 D44 -3.13171 0.00043 0.00000 0.01667 0.01681 -3.11490 D45 0.53522 0.00009 0.00000 0.01222 0.01225 0.54747 D46 -1.92368 -0.00027 0.00000 -0.01065 -0.01034 -1.93402 D47 0.38376 -0.00030 0.00000 -0.01136 -0.01119 0.37257 D48 2.45951 -0.00022 0.00000 -0.00380 -0.00379 2.45572 D49 2.60163 -0.00005 0.00000 -0.00885 -0.00902 2.59261 D50 -1.37411 -0.00007 0.00000 -0.00955 -0.00987 -1.38398 D51 0.70163 0.00001 0.00000 -0.00199 -0.00246 0.69917 D52 0.28897 0.00018 0.00000 0.02232 0.02261 0.31157 D53 2.59641 0.00016 0.00000 0.02161 0.02176 2.61817 D54 -1.61103 0.00024 0.00000 0.02917 0.02916 -1.58187 D55 3.09203 -0.00022 0.00000 0.00407 0.00411 3.09614 D56 -0.57340 0.00003 0.00000 0.01465 0.01472 -0.55868 D57 1.12478 -0.00012 0.00000 0.01642 0.01661 1.14139 D58 0.91109 -0.00007 0.00000 -0.01557 -0.01568 0.89541 D59 -2.75434 0.00017 0.00000 -0.00499 -0.00508 -2.75942 D60 -1.05616 0.00003 0.00000 -0.00322 -0.00318 -1.05935 D61 0.30545 -0.00017 0.00000 -0.01699 -0.01678 0.28868 D62 2.92321 0.00007 0.00000 -0.00641 -0.00617 2.91704 D63 -1.66180 -0.00008 0.00000 -0.00464 -0.00428 -1.66607 D64 0.48578 -0.00014 0.00000 0.00115 0.00072 0.48649 D65 -1.44974 -0.00058 0.00000 0.01170 0.01155 -1.43819 D66 1.66955 -0.00039 0.00000 0.02809 0.02788 1.69742 D67 1.99838 -0.00032 0.00000 -0.04433 -0.04452 1.95386 D68 0.06287 -0.00076 0.00000 -0.03379 -0.03369 0.02918 D69 -3.10103 -0.00058 0.00000 -0.01739 -0.01736 -3.11839 D70 -1.18219 0.00029 0.00000 -0.02710 -0.02735 -1.20954 D71 -3.11770 -0.00015 0.00000 -0.01655 -0.01652 -3.13422 D72 0.00158 0.00003 0.00000 -0.00016 -0.00019 0.00139 D73 -1.58134 -0.00007 0.00000 -0.02158 -0.02150 -1.60284 D74 1.54442 0.00006 0.00000 -0.01450 -0.01444 1.52998 D75 3.09839 0.00050 0.00000 0.01553 0.01556 3.11395 D76 -0.05904 0.00063 0.00000 0.02261 0.02262 -0.03642 D77 -0.00831 -0.00002 0.00000 0.00032 0.00031 -0.00800 D78 3.11745 0.00011 0.00000 0.00740 0.00737 3.12482 D79 1.48329 0.00009 0.00000 0.01672 0.01651 1.49980 D80 -1.65431 -0.00009 0.00000 0.01372 0.01353 -1.64078 D81 0.00566 -0.00003 0.00000 -0.00007 -0.00002 0.00564 D82 -3.13194 -0.00021 0.00000 -0.00308 -0.00300 -3.13494 D83 3.12709 0.00013 0.00000 0.01472 0.01473 -3.14136 D84 -0.01050 -0.00005 0.00000 0.01172 0.01175 0.00125 D85 0.03131 -0.00005 0.00000 -0.02373 -0.02356 0.00775 D86 2.19947 0.00009 0.00000 -0.01990 -0.01986 2.17961 D87 -2.07688 0.00019 0.00000 -0.01680 -0.01677 -2.09365 D88 -2.15964 0.00006 0.00000 -0.01353 -0.01340 -2.17304 D89 0.00852 0.00020 0.00000 -0.00971 -0.00970 -0.00118 D90 2.01536 0.00029 0.00000 -0.00660 -0.00661 2.00875 D91 2.11513 0.00007 0.00000 -0.01891 -0.01878 2.09635 D92 -1.99989 0.00021 0.00000 -0.01508 -0.01509 -2.01498 D93 0.00694 0.00031 0.00000 -0.01198 -0.01199 -0.00505 D94 0.01186 0.00000 0.00000 -0.00036 -0.00032 0.01154 D95 -3.11525 -0.00013 0.00000 -0.00679 -0.00675 -3.12200 D96 -0.01091 0.00002 0.00000 0.00028 0.00022 -0.01070 D97 3.12702 0.00019 0.00000 0.00302 0.00294 3.12997 Item Value Threshold Converged? Maximum Force 0.004374 0.000450 NO RMS Force 0.000537 0.000300 NO Maximum Displacement 0.231464 0.001800 NO RMS Displacement 0.046039 0.001200 NO Predicted change in Energy=-3.860546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044686 -1.311310 0.462222 2 6 0 -0.666159 -1.376892 0.266215 3 6 0 -1.076360 1.321193 1.129970 4 6 0 -2.358390 0.780006 1.182051 5 1 0 -2.710262 -1.353058 -0.396156 6 1 0 -2.470529 -1.701738 1.382677 7 1 0 -3.131040 1.128192 0.501697 8 1 0 -2.728227 0.413790 2.136017 9 6 0 2.621749 -0.270653 -2.549678 10 1 0 2.786808 -1.334496 -2.656243 11 6 0 1.770360 0.541153 -3.192674 12 1 0 1.033440 0.313522 -3.951742 13 1 0 -0.795547 1.867130 0.227920 14 1 0 -0.294630 -1.197909 -0.744806 15 6 0 -0.054853 0.870870 1.970979 16 1 0 0.946525 1.282358 1.878900 17 1 0 -0.312949 0.517714 2.965569 18 6 0 0.259565 -1.240728 1.300637 19 1 0 1.323070 -1.239797 1.076680 20 1 0 0.008548 -1.605732 2.292865 21 6 0 3.411194 0.559470 -1.594165 22 6 0 1.975497 1.926199 -2.681738 23 8 0 2.985663 1.877628 -1.723395 24 8 0 4.264198 0.225734 -0.819120 25 8 0 1.418788 2.942520 -2.984172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393935 0.000000 3 C 2.883334 2.862516 0.000000 4 C 2.233869 2.890434 1.392550 0.000000 5 H 1.086990 2.148875 3.485730 2.676661 0.000000 6 H 1.086744 2.146570 3.338514 2.492364 1.828468 7 H 2.670748 3.522291 2.157240 1.086786 2.672040 8 H 2.498958 3.309807 2.136393 1.086712 3.087713 9 C 5.650674 4.468037 5.454337 6.311218 5.851461 10 H 5.750539 4.523886 6.025958 6.758453 5.943578 11 C 5.598612 4.645367 5.234265 6.020120 5.611107 12 H 5.621211 4.851526 5.593788 6.170734 5.425402 13 H 3.423117 3.246827 1.091145 2.129479 3.798054 14 H 2.128960 1.091894 3.236010 3.447322 2.445589 15 C 3.316277 2.886581 1.397700 2.436584 4.195281 16 H 4.204930 3.503300 2.157422 3.414736 5.049098 17 H 3.551195 3.316745 2.144247 2.726455 4.533000 18 C 2.453058 1.394824 2.894351 3.309247 3.422221 19 H 3.424098 2.152366 3.509811 4.200458 4.295328 20 H 2.766533 2.148234 3.331102 3.539498 3.832311 21 C 6.123330 4.882143 5.304647 6.406568 6.524202 22 C 6.043825 5.155501 4.920263 5.918210 6.159038 23 O 6.344340 5.280743 4.995132 6.181042 6.681501 24 O 6.618637 5.296676 5.789693 6.940502 7.163419 25 O 6.478298 5.793905 5.077463 6.025027 6.496065 6 7 8 9 10 6 H 0.000000 7 H 3.036594 0.000000 8 H 2.260395 1.828560 0.000000 9 C 6.591108 6.660498 7.144679 0.000000 10 H 6.639829 7.145512 7.512514 1.081833 0.000000 11 C 6.629444 6.165770 6.974845 1.340647 2.199769 12 H 6.692914 6.151398 7.156885 2.197674 2.732871 13 H 4.108022 2.464855 3.080306 4.895210 5.603756 14 H 3.084568 3.874240 4.101110 3.552835 3.628707 15 C 3.577695 3.418761 2.717184 5.376209 5.860876 16 H 4.563697 4.306622 3.784749 4.983023 5.549963 17 H 3.476588 3.792754 2.555881 6.296977 6.681612 18 C 2.769959 4.212635 3.515992 4.620160 4.696024 19 H 3.833851 5.077112 4.502172 3.971936 4.010762 20 H 2.642628 4.532068 3.404851 5.662286 5.682074 21 C 6.969169 6.893251 7.185261 1.491755 2.259419 22 C 7.031966 6.070238 6.900954 2.293740 3.360210 23 O 7.227002 6.551850 7.048859 2.330298 3.350744 24 O 7.342997 7.566275 7.593563 2.436980 2.827016 25 O 7.467615 6.011988 7.057517 3.458378 4.502431 11 12 13 14 15 11 C 0.000000 12 H 1.082152 0.000000 13 H 4.476892 4.819593 0.000000 14 H 3.644253 3.785847 3.254471 0.000000 15 C 5.486660 6.047616 2.139957 3.422401 0.000000 16 H 5.191238 5.911226 2.470326 3.817856 1.086536 17 H 6.501129 7.050082 3.090072 4.087857 1.086527 18 C 5.064330 5.531913 3.452936 2.119623 2.237648 19 H 4.647497 5.270836 3.855117 2.436497 2.674576 20 H 6.148515 6.612796 4.119629 3.079883 2.498237 21 C 2.290829 3.357436 4.767246 4.188428 4.982039 22 C 1.490467 2.258564 4.018493 4.320329 5.184961 23 O 2.328498 3.350094 4.255031 4.601835 4.889448 24 O 3.457235 4.500980 5.421392 4.776525 5.182187 25 O 2.435907 2.827776 4.046885 5.009363 5.569279 16 17 18 19 20 16 H 0.000000 17 H 1.830794 0.000000 18 C 2.678109 2.488351 0.000000 19 H 2.673314 3.055046 1.086830 0.000000 20 H 3.064675 2.250536 1.086626 1.827836 0.000000 21 C 4.319646 5.887458 4.642559 3.838103 5.601349 22 C 4.719400 6.254030 5.369652 4.957307 6.410157 23 O 4.181980 5.892078 5.128403 4.508100 6.093222 24 O 4.404851 5.946376 4.762453 3.793688 5.581154 25 O 5.160294 6.654172 6.099422 5.830218 7.107917 21 22 23 24 25 21 C 0.000000 22 C 2.260971 0.000000 23 O 1.391156 1.393275 0.000000 24 O 1.199871 3.405742 2.276207 0.000000 25 O 3.403046 1.197622 2.275665 4.490516 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.326167 -0.088134 -1.445537 2 6 0 -2.194047 -0.838781 -1.132664 3 6 0 -2.363615 1.023421 1.034696 4 6 0 -3.485582 1.333374 0.270293 5 1 0 -3.301173 0.590218 -2.294513 6 1 0 -4.310198 -0.488698 -1.216967 7 1 0 -3.553625 2.287240 -0.246055 8 1 0 -4.442608 0.905814 0.557065 9 6 0 2.273514 -0.799173 -1.184535 10 1 0 2.198011 -1.626012 -1.878077 11 6 0 2.238926 0.522392 -1.407255 12 1 0 2.103091 1.067164 -2.332363 13 1 0 -1.460377 1.612062 0.866582 14 1 0 -1.246989 -0.526439 -1.577361 15 6 0 -2.234977 -0.207713 1.683793 16 1 0 -1.329599 -0.438068 2.238578 17 1 0 -3.130643 -0.704639 2.046265 18 6 0 -2.110699 -1.663580 -0.010927 19 1 0 -1.179462 -2.176961 0.213654 20 1 0 -3.002576 -2.172220 0.344878 21 6 0 2.476660 -1.010920 0.278075 22 6 0 2.419818 1.217294 -0.101162 23 8 0 2.567247 0.239718 0.880583 24 8 0 2.549557 -2.036363 0.896818 25 8 0 2.444840 2.389328 0.143805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0450794 0.3697445 0.3410289 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 720.7889918278 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010042 -0.003723 0.002599 Ang= 1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832848440 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129915 0.000560278 -0.000101271 2 6 0.001681401 -0.000878479 0.001360579 3 6 0.001493383 -0.000740098 0.004465594 4 6 0.000667469 -0.000655057 -0.000521287 5 1 -0.000089592 -0.000444722 0.000174644 6 1 0.000176713 0.000823431 0.000345749 7 1 0.000444555 0.000132914 -0.000364049 8 1 -0.000271242 -0.000688182 -0.000246264 9 6 -0.001895604 0.004941661 -0.003050722 10 1 -0.000934360 -0.000356638 0.000385344 11 6 0.002687935 -0.003738642 0.002570561 12 1 0.000269065 -0.000098760 -0.000269776 13 1 0.000756545 -0.000619976 0.000249813 14 1 -0.000981401 0.001015770 -0.000131700 15 6 -0.002614239 0.000678961 -0.004160988 16 1 0.000037043 0.000107770 0.000024964 17 1 0.000129463 -0.000083327 -0.000128655 18 6 -0.002013059 0.000807005 -0.001348512 19 1 0.000142351 -0.000295891 0.000056431 20 1 -0.000346816 0.000520272 0.000107918 21 6 0.002181248 -0.002541444 0.002319273 22 6 -0.000644198 -0.000133383 -0.000232981 23 8 -0.000247484 0.000178054 0.000372531 24 8 -0.001752939 0.001122547 -0.001827301 25 8 -0.000006153 0.000385935 -0.000049894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941661 RMS 0.001457119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004729133 RMS 0.000642853 Search for a saddle point. Step number 93 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02136 -0.00101 0.00206 0.00670 0.00802 Eigenvalues --- 0.01206 0.01246 0.01439 0.01751 0.02039 Eigenvalues --- 0.02391 0.02778 0.03249 0.03288 0.03418 Eigenvalues --- 0.03857 0.04194 0.04381 0.04616 0.04741 Eigenvalues --- 0.05090 0.05170 0.05360 0.05436 0.05675 Eigenvalues --- 0.05877 0.06104 0.06312 0.06614 0.06980 Eigenvalues --- 0.07021 0.07402 0.07770 0.09369 0.10030 Eigenvalues --- 0.10286 0.10779 0.10858 0.13741 0.14385 Eigenvalues --- 0.15732 0.17181 0.17839 0.21040 0.21484 Eigenvalues --- 0.23826 0.25532 0.27583 0.28041 0.28170 Eigenvalues --- 0.28258 0.28714 0.28826 0.28964 0.29114 Eigenvalues --- 0.29305 0.29367 0.29374 0.29800 0.30521 Eigenvalues --- 0.32073 0.34250 0.38013 0.41787 0.42573 Eigenvalues --- 0.43976 0.68295 0.80503 4.50366 Eigenvectors required to have negative eigenvalues: R2 D45 D9 R21 D39 1 -0.55047 0.22766 -0.19404 0.19218 0.18684 D4 R9 D42 D8 D21 1 0.16506 -0.16377 0.14846 -0.14507 -0.14002 RFO step: Lambda0=3.143723075D-05 Lambda=-1.03396617D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.524 Iteration 1 RMS(Cart)= 0.04280293 RMS(Int)= 0.00351794 Iteration 2 RMS(Cart)= 0.00587334 RMS(Int)= 0.00022052 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00022049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63416 -0.00142 0.00000 -0.00684 -0.00678 2.62737 R2 4.22140 -0.00143 0.00000 0.04103 0.04100 4.26240 R3 2.05411 -0.00007 0.00000 -0.00077 -0.00077 2.05335 R4 2.05365 -0.00007 0.00000 -0.00018 -0.00018 2.05347 R5 8.44337 -0.00027 0.00000 -0.12636 -0.12626 8.31711 R6 2.06338 -0.00005 0.00000 -0.00040 -0.00040 2.06298 R7 2.63583 -0.00241 0.00000 -0.00941 -0.00947 2.62636 R8 2.63154 -0.00068 0.00000 -0.00061 -0.00068 2.63086 R9 9.89133 -0.00011 0.00000 -0.24825 -0.24832 9.64301 R10 2.06197 -0.00032 0.00000 -0.00104 -0.00104 2.06092 R11 2.64127 -0.00473 0.00000 -0.01861 -0.01855 2.62272 R12 2.05373 -0.00005 0.00000 -0.00049 -0.00049 2.05324 R13 2.05359 0.00011 0.00000 -0.00025 -0.00025 2.05334 R14 2.04437 0.00017 0.00000 0.00126 0.00126 2.04562 R15 2.53346 -0.00445 0.00000 -0.00275 -0.00249 2.53097 R16 2.81901 -0.00010 0.00000 -0.00356 -0.00350 2.81551 R17 2.04497 0.00003 0.00000 -0.00001 -0.00001 2.04496 R18 2.81657 0.00021 0.00000 -0.00189 -0.00180 2.81477 R19 2.05326 0.00007 0.00000 0.00067 0.00067 2.05393 R20 2.05324 -0.00012 0.00000 0.00107 0.00107 2.05430 R21 4.22854 -0.00069 0.00000 0.00911 0.00910 4.23764 R22 2.05381 0.00013 0.00000 0.00097 0.00097 2.05478 R23 2.05342 0.00000 0.00000 0.00054 0.00054 2.05397 R24 2.62890 0.00000 0.00000 0.00720 0.00700 2.63590 R25 2.26743 -0.00274 0.00000 -0.00538 -0.00538 2.26205 R26 2.63291 -0.00007 0.00000 0.00248 0.00230 2.63520 R27 2.26318 0.00034 0.00000 0.00004 0.00004 2.26322 A1 1.80106 -0.00004 0.00000 -0.00816 -0.00822 1.79284 A2 2.08598 -0.00027 0.00000 0.00300 0.00297 2.08895 A3 2.08256 0.00035 0.00000 0.00423 0.00411 2.08667 A4 1.77668 0.00033 0.00000 -0.00358 -0.00369 1.77299 A5 1.57918 -0.00050 0.00000 -0.00863 -0.00843 1.57075 A6 1.99887 0.00003 0.00000 0.00312 0.00303 2.00190 A7 2.50598 0.00018 0.00000 -0.03066 -0.03027 2.47571 A8 2.04765 -0.00053 0.00000 -0.00371 -0.00372 2.04393 A9 2.15014 -0.00003 0.00000 -0.00420 -0.00413 2.14601 A10 0.50634 0.00069 0.00000 -0.01751 -0.01663 0.48972 A11 1.52561 -0.00022 0.00000 0.02918 0.02877 1.55438 A12 2.03181 0.00047 0.00000 0.01105 0.01085 2.04266 A13 2.06425 -0.00010 0.00000 -0.00934 -0.00990 2.05435 A14 2.05138 -0.00008 0.00000 -0.00090 -0.00174 2.04964 A15 2.12366 0.00055 0.00000 0.00466 0.00484 2.12850 A16 0.72557 0.00001 0.00000 -0.04066 -0.04019 0.68538 A17 1.62224 -0.00060 0.00000 0.03792 0.03766 1.65989 A18 2.06071 -0.00058 0.00000 -0.00314 -0.00251 2.05820 A19 1.79517 0.00009 0.00000 -0.00703 -0.00732 1.78785 A20 1.77016 -0.00008 0.00000 -0.00071 -0.00082 1.76934 A21 1.58597 -0.00030 0.00000 -0.01058 -0.01021 1.57576 A22 2.10203 -0.00009 0.00000 -0.00126 -0.00129 2.10075 A23 2.06816 0.00015 0.00000 0.00529 0.00524 2.07341 A24 1.99936 0.00009 0.00000 0.00536 0.00528 2.00464 A25 1.50162 -0.00010 0.00000 -0.03083 -0.03060 1.47102 A26 1.55567 0.00004 0.00000 0.01175 0.01172 1.56738 A27 1.69464 -0.00039 0.00000 0.02477 0.02444 1.71907 A28 2.27197 -0.00049 0.00000 -0.00356 -0.00351 2.26846 A29 2.12889 -0.00041 0.00000 0.00016 0.00021 2.12910 A30 1.88212 0.00091 0.00000 0.00341 0.00330 1.88542 A31 1.61035 0.00010 0.00000 0.01339 0.01327 1.62361 A32 1.81344 0.00018 0.00000 -0.02722 -0.02742 1.78602 A33 1.21671 -0.00031 0.00000 0.02573 0.02608 1.24280 A34 2.26726 -0.00014 0.00000 -0.00004 0.00004 2.26730 A35 1.88692 0.00034 0.00000 0.00149 0.00132 1.88824 A36 2.12899 -0.00020 0.00000 -0.00142 -0.00134 2.12764 A37 2.09504 0.00006 0.00000 0.00445 0.00450 2.09954 A38 2.07363 -0.00007 0.00000 -0.00033 -0.00037 2.07326 A39 1.79925 0.00015 0.00000 -0.00293 -0.00298 1.79628 A40 2.00379 0.00000 0.00000 -0.00324 -0.00325 2.00055 A41 1.77470 0.00008 0.00000 -0.00337 -0.00349 1.77121 A42 1.57168 -0.00024 0.00000 0.00427 0.00445 1.57612 A43 1.79367 0.00005 0.00000 0.00164 0.00139 1.79506 A44 2.09059 -0.00007 0.00000 0.00056 0.00056 2.09115 A45 2.08413 0.00007 0.00000 0.00143 0.00149 2.08561 A46 1.77054 0.00006 0.00000 -0.00487 -0.00492 1.76562 A47 1.58177 -0.00021 0.00000 0.00354 0.00379 1.58556 A48 1.99819 0.00006 0.00000 -0.00216 -0.00218 1.99600 A49 1.88168 -0.00042 0.00000 -0.00356 -0.00339 1.87829 A50 2.25904 0.00060 0.00000 0.00476 0.00467 2.26371 A51 2.14243 -0.00018 0.00000 -0.00123 -0.00131 2.14112 A52 1.87883 -0.00020 0.00000 -0.00188 -0.00168 1.87715 A53 2.26276 0.00028 0.00000 0.00056 0.00046 2.26322 A54 2.14160 -0.00008 0.00000 0.00132 0.00122 2.14282 A55 1.89516 -0.00064 0.00000 0.00055 0.00046 1.89562 D1 -1.38102 -0.00001 0.00000 0.01855 0.01852 -1.36251 D2 -1.67263 -0.00012 0.00000 0.00231 0.00285 -1.66978 D3 1.11023 -0.00030 0.00000 0.01469 0.01483 1.12506 D4 0.57311 0.00024 0.00000 0.00978 0.00956 0.58267 D5 0.28150 0.00013 0.00000 -0.00646 -0.00610 0.27540 D6 3.06436 -0.00005 0.00000 0.00592 0.00587 3.07023 D7 -3.09384 0.00049 0.00000 0.03238 0.03221 -3.06163 D8 2.89774 0.00037 0.00000 0.01614 0.01655 2.91428 D9 -0.60259 0.00020 0.00000 0.02852 0.02852 -0.57407 D10 0.04565 -0.00036 0.00000 -0.01663 -0.01654 0.02911 D11 2.23056 -0.00046 0.00000 -0.02119 -0.02125 2.20931 D12 -2.04057 -0.00045 0.00000 -0.01821 -0.01825 -2.05882 D13 -2.12670 -0.00019 0.00000 -0.01504 -0.01491 -2.14162 D14 0.05821 -0.00029 0.00000 -0.01960 -0.01962 0.03859 D15 2.07026 -0.00028 0.00000 -0.01662 -0.01663 2.05364 D16 2.14580 -0.00014 0.00000 -0.01583 -0.01570 2.13010 D17 -1.95247 -0.00024 0.00000 -0.02039 -0.02041 -1.97289 D18 0.05958 -0.00022 0.00000 -0.01741 -0.01742 0.04217 D19 -2.03777 0.00029 0.00000 0.04593 0.04575 -1.99202 D20 0.23769 -0.00020 0.00000 0.04356 0.04339 0.28109 D21 2.12036 0.00072 0.00000 0.04907 0.04923 2.16959 D22 -1.48310 -0.00008 0.00000 0.10020 0.10048 -1.38262 D23 0.79236 -0.00057 0.00000 0.09783 0.09813 0.89049 D24 2.67503 0.00035 0.00000 0.10334 0.10396 2.77899 D25 1.63573 0.00053 0.00000 0.04976 0.04967 1.68540 D26 -2.37199 0.00004 0.00000 0.04739 0.04732 -2.32468 D27 -0.48933 0.00096 0.00000 0.05290 0.05315 -0.43618 D28 -1.13232 0.00006 0.00000 -0.00981 -0.01002 -1.14234 D29 -3.07580 0.00000 0.00000 -0.00517 -0.00514 -3.08095 D30 0.57962 -0.00014 0.00000 -0.00417 -0.00420 0.57542 D31 1.64121 0.00001 0.00000 -0.02728 -0.02731 1.61390 D32 -0.30227 -0.00006 0.00000 -0.02264 -0.02243 -0.32470 D33 -2.93003 -0.00019 0.00000 -0.02164 -0.02149 -2.95152 D34 1.65353 -0.00030 0.00000 -0.00030 -0.00080 1.65273 D35 -0.28995 -0.00037 0.00000 0.00435 0.00408 -0.28587 D36 -2.91771 -0.00051 0.00000 0.00535 0.00501 -2.91269 D37 0.81742 -0.00022 0.00000 0.05098 0.05037 0.86779 D38 -1.13207 -0.00014 0.00000 0.05756 0.05727 -1.07480 D39 2.53030 -0.00047 0.00000 0.03605 0.03566 2.56596 D40 1.64375 -0.00025 0.00000 0.00178 0.00160 1.64535 D41 -0.30574 -0.00017 0.00000 0.00837 0.00849 -0.29725 D42 -2.92655 -0.00050 0.00000 -0.01314 -0.01311 -2.93967 D43 -1.16541 0.00027 0.00000 0.00034 0.00011 -1.16530 D44 -3.11490 0.00035 0.00000 0.00692 0.00701 -3.10790 D45 0.54747 0.00002 0.00000 -0.01459 -0.01460 0.53287 D46 -1.93402 -0.00012 0.00000 0.00005 0.00020 -1.93382 D47 0.37257 -0.00018 0.00000 -0.00259 -0.00252 0.37005 D48 2.45572 -0.00047 0.00000 0.00560 0.00535 2.46107 D49 2.59261 -0.00010 0.00000 0.00530 0.00506 2.59768 D50 -1.38398 -0.00016 0.00000 0.00266 0.00235 -1.38163 D51 0.69917 -0.00045 0.00000 0.01085 0.01021 0.70938 D52 0.31157 0.00008 0.00000 0.02887 0.02913 0.34070 D53 2.61817 0.00001 0.00000 0.02622 0.02641 2.64458 D54 -1.58187 -0.00028 0.00000 0.03442 0.03428 -1.54759 D55 3.09614 -0.00021 0.00000 0.00748 0.00749 3.10363 D56 -0.55868 -0.00023 0.00000 0.00842 0.00844 -0.55024 D57 1.14139 -0.00044 0.00000 0.01165 0.01183 1.15322 D58 0.89541 0.00012 0.00000 -0.01331 -0.01342 0.88199 D59 -2.75942 0.00009 0.00000 -0.01237 -0.01247 -2.77189 D60 -1.05935 -0.00012 0.00000 -0.00914 -0.00907 -1.06842 D61 0.28868 0.00022 0.00000 0.00561 0.00585 0.29453 D62 2.91704 0.00020 0.00000 0.00654 0.00680 2.92384 D63 -1.66607 -0.00001 0.00000 0.00977 0.01019 -1.65588 D64 0.48649 -0.00002 0.00000 -0.00113 -0.00173 0.48476 D65 -1.43819 -0.00031 0.00000 0.02350 0.02325 -1.41494 D66 1.69742 -0.00034 0.00000 0.03038 0.03008 1.72750 D67 1.95386 -0.00007 0.00000 -0.03125 -0.03154 1.92232 D68 0.02918 -0.00036 0.00000 -0.00662 -0.00656 0.02262 D69 -3.11839 -0.00039 0.00000 0.00026 0.00028 -3.11812 D70 -1.20954 0.00035 0.00000 -0.03104 -0.03137 -1.24091 D71 -3.13422 0.00006 0.00000 -0.00641 -0.00639 -3.14061 D72 0.00139 0.00003 0.00000 0.00047 0.00045 0.00184 D73 -1.60284 -0.00002 0.00000 -0.02041 -0.02042 -1.62325 D74 1.52998 -0.00004 0.00000 -0.02393 -0.02393 1.50604 D75 3.11395 0.00039 0.00000 0.00066 0.00063 3.11458 D76 -0.03642 0.00038 0.00000 -0.00286 -0.00288 -0.03930 D77 -0.00800 0.00002 0.00000 0.00053 0.00054 -0.00746 D78 3.12482 0.00001 0.00000 -0.00299 -0.00298 3.12184 D79 1.49980 -0.00019 0.00000 0.02234 0.02224 1.52204 D80 -1.64078 -0.00013 0.00000 0.02425 0.02416 -1.61661 D81 0.00564 -0.00006 0.00000 -0.00130 -0.00126 0.00438 D82 -3.13494 0.00000 0.00000 0.00061 0.00066 -3.13427 D83 -3.14136 -0.00009 0.00000 0.00493 0.00492 -3.13644 D84 0.00125 -0.00003 0.00000 0.00684 0.00684 0.00809 D85 0.00775 0.00022 0.00000 -0.00551 -0.00540 0.00235 D86 2.17961 0.00018 0.00000 -0.00625 -0.00627 2.17334 D87 -2.09365 0.00020 0.00000 -0.00818 -0.00818 -2.10182 D88 -2.17304 0.00006 0.00000 -0.00778 -0.00767 -2.18070 D89 -0.00118 0.00002 0.00000 -0.00853 -0.00853 -0.00971 D90 2.00875 0.00004 0.00000 -0.01045 -0.01044 1.99831 D91 2.09635 0.00011 0.00000 -0.00510 -0.00500 2.09135 D92 -2.01498 0.00007 0.00000 -0.00585 -0.00587 -2.02084 D93 -0.00505 0.00008 0.00000 -0.00777 -0.00778 -0.01282 D94 0.01154 -0.00007 0.00000 -0.00136 -0.00135 0.01019 D95 -3.12200 -0.00006 0.00000 0.00184 0.00183 -3.12017 D96 -0.01070 0.00008 0.00000 0.00162 0.00160 -0.00910 D97 3.12997 0.00002 0.00000 -0.00013 -0.00016 3.12980 Item Value Threshold Converged? Maximum Force 0.004729 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.200054 0.001800 NO RMS Displacement 0.045686 0.001200 NO Predicted change in Energy=-2.280543D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.009940 -1.340494 0.457608 2 6 0 -0.631811 -1.399726 0.283499 3 6 0 -1.046717 1.315616 1.086549 4 6 0 -2.335719 0.790715 1.120479 5 1 0 -2.664803 -1.402545 -0.407245 6 1 0 -2.448742 -1.696243 1.385887 7 1 0 -3.083856 1.125081 0.407015 8 1 0 -2.733495 0.440580 2.069078 9 6 0 2.552820 -0.262920 -2.533691 10 1 0 2.680944 -1.331329 -2.651532 11 6 0 1.705913 0.574810 -3.145873 12 1 0 0.942458 0.372352 -3.885598 13 1 0 -0.739135 1.834310 0.177845 14 1 0 -0.250880 -1.242168 -0.727363 15 6 0 -0.054789 0.884107 1.956087 16 1 0 0.951948 1.287144 1.882781 17 1 0 -0.339022 0.553794 2.952014 18 6 0 0.269810 -1.244490 1.329708 19 1 0 1.338110 -1.243728 1.127099 20 1 0 0.002138 -1.594592 2.323267 21 6 0 3.397207 0.535152 -1.601004 22 6 0 1.965838 1.951169 -2.639199 23 8 0 3.004282 1.868905 -1.712123 24 8 0 4.260861 0.175929 -0.854060 25 8 0 1.428353 2.983740 -2.920716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390346 0.000000 3 C 2.894527 2.861839 0.000000 4 C 2.255567 2.898598 1.392192 0.000000 5 H 1.086585 2.147136 3.498289 2.693071 0.000000 6 H 1.086650 2.145791 3.335651 2.503633 1.829826 7 H 2.689780 3.521709 2.155923 1.086527 2.688405 8 H 2.508504 3.315433 2.139222 1.086582 3.087719 9 C 5.561278 4.401223 5.343649 6.193620 5.748401 10 H 5.627719 4.426447 5.905509 6.625561 5.798182 11 C 5.519151 4.596122 5.102859 5.880746 5.523874 12 H 5.523941 4.795826 5.437721 5.998523 5.316158 13 H 3.431121 3.237541 1.090593 2.127611 3.811530 14 H 2.123232 1.091684 3.235104 3.448723 2.440333 15 C 3.319172 2.889013 1.387882 2.430968 4.198368 16 H 4.208132 3.505035 2.151617 3.411202 5.055644 17 H 3.549980 3.320081 2.135688 2.719825 4.530027 18 C 2.442751 1.389810 2.889033 3.312796 3.413787 19 H 3.415702 2.148624 3.498469 4.199527 4.289843 20 H 2.755668 2.144882 3.331497 3.549924 3.821669 21 C 6.082200 4.850576 5.251716 6.351238 6.475160 22 C 6.019308 5.149606 4.833282 5.829685 6.137740 23 O 6.336434 5.280874 4.954724 6.140174 6.674101 24 O 6.583536 5.264501 5.765001 6.913149 7.117307 25 O 6.475642 5.807413 4.996678 5.942126 6.504688 6 7 8 9 10 6 H 0.000000 7 H 3.053102 0.000000 8 H 2.261382 1.831324 0.000000 9 C 6.514072 6.507412 7.044539 0.000000 10 H 6.538165 6.972918 7.398647 1.082497 0.000000 11 C 6.554059 5.988965 6.849969 1.339332 2.197368 12 H 6.600597 5.933324 6.998246 2.196471 2.729062 13 H 4.104500 2.460333 3.081674 4.752659 5.451934 14 H 3.082630 3.862181 4.100622 3.475986 3.507986 15 C 3.565718 3.410709 2.717527 5.317274 5.798495 16 H 4.551065 4.300216 3.786009 4.946789 5.514148 17 H 3.459239 3.786489 2.554583 6.254817 6.638796 18 C 2.756403 4.208718 3.522211 4.593633 4.655253 19 H 3.822563 5.067895 4.505795 3.979810 4.011101 20 H 2.625990 4.537840 3.419097 5.645296 5.656318 21 C 6.933668 6.810604 7.145904 1.489904 2.258405 22 C 6.999532 5.954935 6.821545 2.293005 3.359512 23 O 7.214112 6.489178 7.018524 2.328835 3.350901 24 O 7.317182 7.512394 7.585235 2.435396 2.828228 25 O 7.448553 5.906644 6.977585 3.457603 4.501252 11 12 13 14 15 11 C 0.000000 12 H 1.082148 0.000000 13 H 4.314128 4.634290 0.000000 14 H 3.602726 3.742349 3.243842 0.000000 15 C 5.406083 5.948250 2.129169 3.429344 0.000000 16 H 5.134515 5.840473 2.462916 3.828455 1.086890 17 H 6.431674 6.959026 3.081530 4.095249 1.087091 18 C 5.040146 5.501459 3.438571 2.121948 2.242463 19 H 4.658395 5.281608 3.832799 2.442114 2.674896 20 H 6.125409 6.580507 4.112139 3.081325 2.506393 21 C 2.290997 3.357330 4.686303 4.150981 4.968997 22 C 1.489512 2.256874 3.907208 4.332015 5.132076 23 O 2.327248 3.348847 4.193608 4.609187 4.876833 24 O 3.455325 4.498955 5.367962 4.731052 5.198391 25 O 2.435299 2.826029 3.952250 5.048656 5.512838 16 17 18 19 20 16 H 0.000000 17 H 1.829663 0.000000 18 C 2.679622 2.497275 0.000000 19 H 2.669362 3.061727 1.087344 0.000000 20 H 3.066035 2.264348 1.086912 1.827223 0.000000 21 C 4.322214 5.889798 4.640776 3.853159 5.609117 22 C 4.681581 6.206988 5.370379 4.978595 6.407386 23 O 4.180174 5.887391 5.140360 4.530540 6.106804 24 O 4.435539 5.982299 4.766017 3.805639 5.600613 25 O 5.116540 6.596758 6.106248 5.853583 7.105953 21 22 23 24 25 21 C 0.000000 22 C 2.265341 0.000000 23 O 1.394861 1.394489 0.000000 24 O 1.197023 3.406659 2.276276 0.000000 25 O 3.407875 1.197642 2.277522 4.491990 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.312697 -0.156967 -1.430357 2 6 0 -2.194272 -0.905303 -1.080816 3 6 0 -2.301862 1.067027 0.990043 4 6 0 -3.417310 1.379372 0.217764 5 1 0 -3.283428 0.473502 -2.314845 6 1 0 -4.302655 -0.514322 -1.160011 7 1 0 -3.449142 2.303645 -0.352540 8 1 0 -4.387795 0.996045 0.520879 9 6 0 2.204697 -0.809168 -1.183758 10 1 0 2.098787 -1.637260 -1.872850 11 6 0 2.165962 0.510086 -1.411525 12 1 0 2.001264 1.050728 -2.334361 13 1 0 -1.379910 1.612246 0.784775 14 1 0 -1.247344 -0.634190 -1.551561 15 6 0 -2.209541 -0.121984 1.699935 16 1 0 -1.311289 -0.354199 2.266106 17 1 0 -3.119547 -0.570766 2.090128 18 6 0 -2.127623 -1.668896 0.078518 19 1 0 -1.206994 -2.189630 0.330698 20 1 0 -3.028909 -2.140844 0.461045 21 6 0 2.463487 -1.018937 0.268426 22 6 0 2.400243 1.212149 -0.118906 23 8 0 2.581297 0.237764 0.862111 24 8 0 2.554347 -2.038187 0.889503 25 8 0 2.438163 2.385521 0.117962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0432336 0.3765060 0.3451205 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 722.6208295275 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012759 -0.003138 0.001917 Ang= 1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832846646 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 -0.001127104 0.001152019 -0.000131679 2 6 -0.000730577 -0.001640474 -0.001387360 3 6 -0.004749986 0.001218183 -0.000839327 4 6 0.001166368 -0.000632752 -0.000909638 5 1 -0.000355609 -0.000421752 0.000098446 6 1 0.000257345 0.000595607 0.000191772 7 1 0.000157954 0.000035043 -0.000159106 8 1 -0.000314165 -0.000308653 -0.000211675 9 6 -0.001414094 0.002387264 -0.003213500 10 1 -0.000862891 0.000063583 0.000504353 11 6 0.001879478 -0.003067460 0.001222702 12 1 0.000100667 -0.000285365 -0.000109921 13 1 0.000436872 -0.000061263 -0.000179875 14 1 -0.000231368 0.000992726 0.000026380 15 6 0.003542080 -0.002352381 0.002022616 16 1 -0.000169774 0.000001639 -0.000194251 17 1 0.000337724 -0.000320727 -0.000282645 18 6 0.002743138 0.001456196 0.001647299 19 1 -0.000106441 -0.000319125 0.000164895 20 1 -0.000563409 0.000852227 -0.000052271 21 6 -0.001638775 0.001163151 0.000128494 22 6 0.000436016 -0.000239718 0.001070027 23 8 -0.000314090 -0.000309910 -0.000034161 24 8 0.001414577 -0.000340862 0.000663245 25 8 0.000106064 0.000382803 -0.000034820 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749986 RMS 0.001240648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003984058 RMS 0.000553886 Search for a saddle point. Step number 94 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02074 -0.00181 0.00251 0.00559 0.00795 Eigenvalues --- 0.01140 0.01241 0.01435 0.01688 0.02003 Eigenvalues --- 0.02371 0.02772 0.03170 0.03291 0.03407 Eigenvalues --- 0.03852 0.04162 0.04324 0.04611 0.04736 Eigenvalues --- 0.05088 0.05166 0.05364 0.05431 0.05649 Eigenvalues --- 0.05859 0.06140 0.06286 0.06721 0.06850 Eigenvalues --- 0.07022 0.07456 0.07804 0.09365 0.10047 Eigenvalues --- 0.10264 0.10777 0.10835 0.13744 0.14409 Eigenvalues --- 0.15700 0.17169 0.17827 0.20988 0.21462 Eigenvalues --- 0.23717 0.25533 0.27466 0.28044 0.28169 Eigenvalues --- 0.28257 0.28470 0.28822 0.28967 0.29118 Eigenvalues --- 0.29305 0.29364 0.29373 0.29845 0.30336 Eigenvalues --- 0.32052 0.34265 0.38055 0.41747 0.42574 Eigenvalues --- 0.43995 0.68303 0.80505 4.50785 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D4 1 -0.53375 0.23277 0.19833 0.19447 0.17624 D9 D42 D21 D19 D20 1 -0.17392 0.16077 -0.15960 -0.15660 -0.15311 RFO step: Lambda0=6.515001217D-08 Lambda=-1.90058954D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04609245 RMS(Int)= 0.00228274 Iteration 2 RMS(Cart)= 0.00359193 RMS(Int)= 0.00034554 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00034553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62737 0.00093 0.00000 0.00494 0.00486 2.63223 R2 4.26240 -0.00113 0.00000 -0.03626 -0.03634 4.22606 R3 2.05335 0.00016 0.00000 0.00069 0.00069 2.05404 R4 2.05347 -0.00014 0.00000 -0.00039 -0.00039 2.05308 R5 8.31711 -0.00033 0.00000 -0.16762 -0.16788 8.14922 R6 2.06298 0.00004 0.00000 -0.00056 -0.00056 2.06242 R7 2.62636 0.00264 0.00000 0.01579 0.01583 2.64219 R8 2.63086 -0.00076 0.00000 -0.00582 -0.00577 2.62509 R9 9.64301 0.00000 0.00000 -0.22748 -0.22722 9.41579 R10 2.06092 0.00024 0.00000 0.00149 0.00149 2.06241 R11 2.62272 0.00398 0.00000 0.02450 0.02441 2.64713 R12 2.05324 0.00001 0.00000 0.00114 0.00114 2.05438 R13 2.05334 0.00003 0.00000 0.00060 0.00060 2.05394 R14 2.04562 -0.00022 0.00000 -0.00104 -0.00104 2.04458 R15 2.53097 -0.00360 0.00000 0.00183 0.00205 2.53302 R16 2.81551 0.00079 0.00000 0.00279 0.00279 2.81830 R17 2.04496 0.00006 0.00000 -0.00032 -0.00032 2.04465 R18 2.81477 0.00075 0.00000 0.00384 0.00386 2.81863 R19 2.05393 -0.00014 0.00000 -0.00124 -0.00124 2.05269 R20 2.05430 -0.00025 0.00000 -0.00164 -0.00164 2.05267 R21 4.23764 -0.00161 0.00000 -0.01939 -0.01947 4.21817 R22 2.05478 -0.00014 0.00000 -0.00147 -0.00147 2.05331 R23 2.05397 -0.00018 0.00000 -0.00118 -0.00118 2.05279 R24 2.63590 -0.00083 0.00000 -0.00658 -0.00662 2.62929 R25 2.26205 0.00154 0.00000 0.00539 0.00539 2.26743 R26 2.63520 -0.00074 0.00000 -0.00250 -0.00252 2.63268 R27 2.26322 0.00029 0.00000 0.00084 0.00084 2.26405 A1 1.79284 -0.00015 0.00000 0.00567 0.00537 1.79821 A2 2.08895 0.00006 0.00000 0.00172 0.00166 2.09062 A3 2.08667 0.00005 0.00000 -0.00385 -0.00377 2.08289 A4 1.77299 0.00015 0.00000 0.00583 0.00573 1.77873 A5 1.57075 -0.00016 0.00000 -0.00118 -0.00085 1.56990 A6 2.00190 -0.00003 0.00000 -0.00327 -0.00331 1.99858 A7 2.47571 -0.00036 0.00000 -0.04455 -0.04410 2.43161 A8 2.04393 -0.00047 0.00000 0.00395 0.00335 2.04728 A9 2.14601 0.00068 0.00000 0.00226 0.00242 2.14843 A10 0.48972 0.00011 0.00000 -0.03591 -0.03431 0.45540 A11 1.55438 -0.00038 0.00000 0.03409 0.03368 1.58805 A12 2.04266 -0.00027 0.00000 -0.00437 -0.00425 2.03841 A13 2.05435 -0.00014 0.00000 -0.01571 -0.01566 2.03869 A14 2.04964 -0.00015 0.00000 0.00436 0.00413 2.05378 A15 2.12850 0.00069 0.00000 -0.00344 -0.00320 2.12530 A16 0.68538 0.00014 0.00000 -0.00780 -0.00728 0.67810 A17 1.65989 -0.00065 0.00000 0.02258 0.02224 1.68213 A18 2.05820 -0.00062 0.00000 0.00024 0.00022 2.05842 A19 1.78785 0.00030 0.00000 0.00623 0.00610 1.79395 A20 1.76934 -0.00005 0.00000 0.00591 0.00572 1.77506 A21 1.57576 -0.00036 0.00000 0.00181 0.00212 1.57788 A22 2.10075 -0.00007 0.00000 -0.00068 -0.00065 2.10010 A23 2.07341 0.00014 0.00000 -0.00174 -0.00182 2.07158 A24 2.00464 -0.00002 0.00000 -0.00454 -0.00458 2.00005 A25 1.47102 -0.00008 0.00000 -0.00810 -0.00775 1.46327 A26 1.56738 0.00012 0.00000 0.01025 0.01007 1.57746 A27 1.71907 -0.00049 0.00000 -0.00844 -0.00872 1.71035 A28 2.26846 -0.00030 0.00000 0.00291 0.00302 2.27148 A29 2.12910 -0.00003 0.00000 -0.00091 -0.00103 2.12807 A30 1.88542 0.00034 0.00000 -0.00186 -0.00187 1.88355 A31 1.62361 0.00024 0.00000 0.01697 0.01678 1.64040 A32 1.78602 0.00007 0.00000 -0.01761 -0.01780 1.76821 A33 1.24280 -0.00038 0.00000 -0.00364 -0.00317 1.23963 A34 2.26730 -0.00019 0.00000 0.00031 0.00051 2.26781 A35 1.88824 0.00003 0.00000 -0.00257 -0.00266 1.88559 A36 2.12764 0.00016 0.00000 0.00227 0.00213 2.12978 A37 2.09954 -0.00004 0.00000 -0.00635 -0.00637 2.09317 A38 2.07326 0.00018 0.00000 0.00192 0.00202 2.07528 A39 1.79628 -0.00023 0.00000 0.00178 0.00148 1.79776 A40 2.00055 -0.00001 0.00000 0.00385 0.00382 2.00437 A41 1.77121 0.00017 0.00000 0.00012 0.00010 1.77131 A42 1.57612 -0.00018 0.00000 0.00007 0.00033 1.57646 A43 1.79506 0.00000 0.00000 0.00022 0.00011 1.79517 A44 2.09115 0.00003 0.00000 -0.00020 -0.00011 2.09104 A45 2.08561 -0.00004 0.00000 -0.00553 -0.00561 2.08000 A46 1.76562 0.00026 0.00000 0.00853 0.00825 1.77387 A47 1.58556 -0.00051 0.00000 -0.00649 -0.00615 1.57942 A48 1.99600 0.00012 0.00000 0.00453 0.00452 2.00052 A49 1.87829 0.00001 0.00000 0.00295 0.00298 1.88127 A50 2.26371 0.00007 0.00000 -0.00399 -0.00402 2.25969 A51 2.14112 -0.00008 0.00000 0.00113 0.00110 2.14222 A52 1.87715 0.00018 0.00000 0.00180 0.00185 1.87900 A53 2.26322 0.00017 0.00000 -0.00033 -0.00036 2.26286 A54 2.14282 -0.00035 0.00000 -0.00146 -0.00149 2.14133 A55 1.89562 -0.00056 0.00000 -0.00038 -0.00038 1.89524 D1 -1.36251 0.00007 0.00000 -0.00804 -0.00852 -1.37102 D2 -1.66978 0.00016 0.00000 -0.02004 -0.01883 -1.68861 D3 1.12506 -0.00012 0.00000 -0.01479 -0.01458 1.11048 D4 0.58267 0.00018 0.00000 0.00398 0.00321 0.58588 D5 0.27540 0.00027 0.00000 -0.00802 -0.00711 0.26829 D6 3.07023 -0.00001 0.00000 -0.00277 -0.00285 3.06738 D7 -3.06163 0.00035 0.00000 -0.00889 -0.00958 -3.07121 D8 2.91428 0.00043 0.00000 -0.02089 -0.01989 2.89439 D9 -0.57407 0.00015 0.00000 -0.01564 -0.01564 -0.58971 D10 0.02911 -0.00011 0.00000 0.01782 0.01769 0.04680 D11 2.20931 -0.00010 0.00000 0.02198 0.02183 2.23115 D12 -2.05882 -0.00020 0.00000 0.01833 0.01821 -2.04062 D13 -2.14162 -0.00019 0.00000 0.01123 0.01124 -2.13038 D14 0.03859 -0.00017 0.00000 0.01538 0.01538 0.05397 D15 2.05364 -0.00027 0.00000 0.01174 0.01175 2.06539 D16 2.13010 -0.00013 0.00000 0.01428 0.01428 2.14437 D17 -1.97289 -0.00011 0.00000 0.01844 0.01842 -1.95447 D18 0.04217 -0.00022 0.00000 0.01480 0.01479 0.05696 D19 -1.99202 0.00019 0.00000 0.04502 0.04476 -1.94726 D20 0.28109 -0.00012 0.00000 0.04731 0.04712 0.32821 D21 2.16959 0.00022 0.00000 0.04665 0.04634 2.21592 D22 -1.38262 0.00003 0.00000 0.11704 0.11809 -1.26453 D23 0.89049 -0.00028 0.00000 0.11933 0.12045 1.01094 D24 2.77899 0.00006 0.00000 0.11866 0.11967 2.89866 D25 1.68540 0.00009 0.00000 0.04905 0.04851 1.73391 D26 -2.32468 -0.00022 0.00000 0.05134 0.05087 -2.27381 D27 -0.43618 0.00011 0.00000 0.05068 0.05009 -0.38609 D28 -1.14234 0.00044 0.00000 0.00578 0.00554 -1.13680 D29 -3.08095 0.00010 0.00000 -0.00488 -0.00474 -3.08569 D30 0.57542 -0.00018 0.00000 -0.00356 -0.00344 0.57198 D31 1.61390 0.00015 0.00000 -0.02057 -0.02035 1.59355 D32 -0.32470 -0.00019 0.00000 -0.03123 -0.03064 -0.35534 D33 -2.95152 -0.00047 0.00000 -0.02991 -0.02933 -2.98085 D34 1.65273 0.00013 0.00000 0.01256 0.01117 1.66390 D35 -0.28587 -0.00022 0.00000 0.00190 0.00089 -0.28499 D36 -2.91269 -0.00050 0.00000 0.00322 0.00219 -2.91050 D37 0.86779 -0.00005 0.00000 0.01242 0.01187 0.87966 D38 -1.07480 -0.00017 0.00000 0.00090 0.00064 -1.07416 D39 2.56596 -0.00026 0.00000 0.01768 0.01737 2.58334 D40 1.64535 0.00004 0.00000 0.00119 0.00094 1.64629 D41 -0.29725 -0.00008 0.00000 -0.01033 -0.01029 -0.30754 D42 -2.93967 -0.00017 0.00000 0.00644 0.00645 -2.93322 D43 -1.16530 0.00042 0.00000 -0.00288 -0.00313 -1.16843 D44 -3.10790 0.00030 0.00000 -0.01440 -0.01436 -3.12226 D45 0.53287 0.00021 0.00000 0.00238 0.00237 0.53524 D46 -1.93382 -0.00009 0.00000 0.03174 0.03170 -1.90212 D47 0.37005 -0.00020 0.00000 0.03315 0.03307 0.40312 D48 2.46107 -0.00006 0.00000 0.04005 0.04007 2.50113 D49 2.59768 -0.00005 0.00000 0.00912 0.00903 2.60670 D50 -1.38163 -0.00015 0.00000 0.01053 0.01039 -1.37124 D51 0.70938 -0.00002 0.00000 0.01742 0.01739 0.72677 D52 0.34070 0.00021 0.00000 0.03582 0.03568 0.37638 D53 2.64458 0.00010 0.00000 0.03723 0.03705 2.68163 D54 -1.54759 0.00024 0.00000 0.04412 0.04404 -1.50355 D55 3.10363 -0.00027 0.00000 -0.01290 -0.01293 3.09070 D56 -0.55024 -0.00001 0.00000 -0.01299 -0.01296 -0.56320 D57 1.15322 -0.00030 0.00000 -0.01128 -0.01107 1.14215 D58 0.88199 0.00006 0.00000 -0.00943 -0.00939 0.87259 D59 -2.77189 0.00032 0.00000 -0.00953 -0.00942 -2.78131 D60 -1.06842 0.00003 0.00000 -0.00781 -0.00754 -1.07596 D61 0.29453 0.00003 0.00000 -0.01772 -0.01772 0.27680 D62 2.92384 0.00029 0.00000 -0.01782 -0.01774 2.90609 D63 -1.65588 0.00000 0.00000 -0.01611 -0.01586 -1.67174 D64 0.48476 -0.00007 0.00000 -0.00662 -0.00730 0.47746 D65 -1.41494 -0.00031 0.00000 0.00170 0.00138 -1.41356 D66 1.72750 -0.00040 0.00000 -0.00472 -0.00506 1.72245 D67 1.92232 -0.00004 0.00000 -0.00890 -0.00926 1.91307 D68 0.02262 -0.00028 0.00000 -0.00058 -0.00058 0.02204 D69 -3.11812 -0.00037 0.00000 -0.00700 -0.00702 -3.12514 D70 -1.24091 0.00039 0.00000 -0.00101 -0.00133 -1.24223 D71 -3.14061 0.00015 0.00000 0.00730 0.00735 -3.13326 D72 0.00184 0.00006 0.00000 0.00088 0.00091 0.00275 D73 -1.62325 -0.00006 0.00000 -0.01171 -0.01149 -1.63474 D74 1.50604 0.00007 0.00000 -0.00357 -0.00338 1.50266 D75 3.11458 0.00034 0.00000 0.00327 0.00323 3.11782 D76 -0.03930 0.00048 0.00000 0.01140 0.01134 -0.02796 D77 -0.00746 -0.00004 0.00000 -0.00391 -0.00397 -0.01143 D78 3.12184 0.00009 0.00000 0.00422 0.00414 3.12598 D79 1.52204 0.00006 0.00000 0.02095 0.02092 1.54296 D80 -1.61661 0.00004 0.00000 0.02031 0.02029 -1.59632 D81 0.00438 -0.00006 0.00000 0.00242 0.00241 0.00679 D82 -3.13427 -0.00009 0.00000 0.00178 0.00178 -3.13249 D83 -3.13644 -0.00014 0.00000 -0.00339 -0.00341 -3.13986 D84 0.00809 -0.00016 0.00000 -0.00402 -0.00404 0.00405 D85 0.00235 -0.00007 0.00000 0.00994 0.00981 0.01216 D86 2.17334 0.00008 0.00000 0.01332 0.01315 2.18649 D87 -2.10182 0.00012 0.00000 0.01742 0.01727 -2.08455 D88 -2.18070 0.00000 0.00000 0.01618 0.01620 -2.16451 D89 -0.00971 0.00014 0.00000 0.01955 0.01954 0.00983 D90 1.99831 0.00018 0.00000 0.02366 0.02366 2.02197 D91 2.09135 0.00004 0.00000 0.01219 0.01219 2.10354 D92 -2.02084 0.00018 0.00000 0.01557 0.01553 -2.00531 D93 -0.01282 0.00022 0.00000 0.01968 0.01966 0.00683 D94 0.01019 0.00000 0.00000 0.00543 0.00548 0.01567 D95 -3.12017 -0.00013 0.00000 -0.00196 -0.00192 -3.12208 D96 -0.00910 0.00003 0.00000 -0.00489 -0.00493 -0.01402 D97 3.12980 0.00006 0.00000 -0.00431 -0.00435 3.12546 Item Value Threshold Converged? Maximum Force 0.003984 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.194073 0.001800 NO RMS Displacement 0.048249 0.001200 NO Predicted change in Energy=-4.039619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967535 -1.338035 0.427865 2 6 0 -0.583051 -1.404350 0.289947 3 6 0 -1.030093 1.317947 1.038514 4 6 0 -2.310313 0.779218 1.061067 5 1 0 -2.601999 -1.414811 -0.451352 6 1 0 -2.428190 -1.686756 1.347947 7 1 0 -3.056387 1.106607 0.341317 8 1 0 -2.716204 0.437901 2.009805 9 6 0 2.481126 -0.271217 -2.524919 10 1 0 2.587099 -1.339250 -2.661612 11 6 0 1.639448 0.595131 -3.106073 12 1 0 0.858124 0.422178 -3.834292 13 1 0 -0.713393 1.834298 0.130664 14 1 0 -0.173137 -1.274498 -0.713166 15 6 0 -0.038883 0.901861 1.936632 16 1 0 0.965491 1.308761 1.861968 17 1 0 -0.332217 0.590934 2.935212 18 6 0 0.300075 -1.227569 1.359419 19 1 0 1.372032 -1.238611 1.182195 20 1 0 0.002036 -1.553820 2.351769 21 6 0 3.351908 0.494143 -1.586737 22 6 0 1.934370 1.955551 -2.570335 23 8 0 2.985974 1.834257 -1.664635 24 8 0 4.224016 0.100627 -0.862673 25 8 0 1.411478 3.004669 -2.818017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392916 0.000000 3 C 2.882001 2.858514 0.000000 4 C 2.236337 2.888950 1.389136 0.000000 5 H 1.086950 2.150764 3.486912 2.680719 0.000000 6 H 1.086445 2.145614 3.328463 2.485402 1.828015 7 H 2.677567 3.524902 2.153279 1.087129 2.681854 8 H 2.493389 3.301840 2.135616 1.086899 3.082674 9 C 5.444963 4.312383 5.249015 6.076233 5.607643 10 H 5.503595 4.331950 5.816847 6.506219 5.640718 11 C 5.407048 4.524420 4.982621 5.744524 5.392336 12 H 5.408205 4.735245 5.302076 5.842176 5.176028 13 H 3.424164 3.245182 1.091379 2.128144 3.802931 14 H 2.127405 1.091388 3.243999 3.454443 2.446958 15 C 3.318616 2.885533 1.400800 2.437426 4.199881 16 H 4.202954 3.497170 2.158823 3.413612 5.049384 17 H 3.561177 3.322876 2.147800 2.731434 4.543538 18 C 2.453987 1.398189 2.889979 3.306106 3.425782 19 H 3.425144 2.155441 3.510960 4.200711 4.300285 20 H 2.761735 2.148436 3.322195 3.529297 3.828551 21 C 5.975949 4.755010 5.174218 6.257226 6.354700 22 C 5.921298 5.080114 4.713636 5.708605 6.035567 23 O 6.243336 5.200664 4.868510 6.049233 6.576773 24 O 6.486181 5.167338 5.718570 6.845343 7.004301 25 O 6.388471 5.751264 4.866121 5.818218 6.421909 6 7 8 9 10 6 H 0.000000 7 H 3.034932 0.000000 8 H 2.243920 1.829411 0.000000 9 C 6.411259 6.385747 6.933889 0.000000 10 H 6.430432 6.844613 7.287347 1.081947 0.000000 11 C 6.449107 5.847818 6.720762 1.340418 2.199413 12 H 6.488688 5.764334 6.850514 2.197588 2.732611 13 H 4.101235 2.462423 3.080965 4.657282 5.362972 14 H 3.082760 3.885193 4.100497 3.366621 3.379281 15 C 3.571593 3.419397 2.718209 5.256614 5.749974 16 H 4.555701 4.304503 3.786176 4.902883 5.486743 17 H 3.478561 3.796750 2.561872 6.202519 6.600944 18 C 2.766662 4.213164 3.506385 4.556278 4.627271 19 H 3.830144 5.081144 4.495476 3.988564 4.032539 20 H 2.632742 4.524792 3.387140 5.618990 5.644695 21 C 6.839461 6.720025 7.054095 1.491382 2.258676 22 C 6.902990 5.840040 6.701401 2.293361 3.360075 23 O 7.126455 6.408077 6.925761 2.329803 3.350255 24 O 7.234185 7.447540 7.518746 2.437005 2.826469 25 O 7.355799 5.791878 6.850834 3.458538 4.502908 11 12 13 14 15 11 C 0.000000 12 H 1.081981 0.000000 13 H 4.189017 4.492731 0.000000 14 H 3.536521 3.699140 3.266273 0.000000 15 C 5.323509 5.859887 2.141476 3.431617 0.000000 16 H 5.064081 5.765842 2.468249 3.821128 1.086236 17 H 6.354889 6.875434 3.091398 4.100709 1.086225 18 C 5.005674 5.477930 3.451375 2.126439 2.232161 19 H 4.671549 5.309188 3.859727 2.445656 2.672355 20 H 6.089922 6.550177 4.113939 3.082618 2.490860 21 C 2.291528 3.357922 4.612175 4.039450 4.906916 22 C 1.491556 2.259895 3.784276 4.280640 5.031574 23 O 2.329444 3.350989 4.111985 4.533171 4.794606 24 O 3.457943 4.501461 5.326382 4.609586 5.162402 25 O 2.437380 2.829890 3.818320 5.025204 5.397410 16 17 18 19 20 16 H 0.000000 17 H 1.830622 0.000000 18 C 2.669888 2.487946 0.000000 19 H 2.667672 3.053649 1.086564 0.000000 20 H 3.059824 2.247688 1.086290 1.828702 0.000000 21 C 4.272254 5.833539 4.577969 3.819598 5.561261 22 C 4.582834 6.108244 5.314709 4.959877 6.346393 23 O 4.098222 5.806449 5.072843 4.489073 6.042720 24 O 4.416021 5.951773 4.700969 3.756177 5.558323 25 O 4.997726 6.478135 6.049630 5.831697 7.035129 21 22 23 24 25 21 C 0.000000 22 C 2.261105 0.000000 23 O 1.391360 1.393153 0.000000 24 O 1.199873 3.405779 2.276260 0.000000 25 O 3.403536 1.198086 2.275784 4.490790 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.251811 -0.197695 -1.423083 2 6 0 -2.151363 -0.958586 -1.035428 3 6 0 -2.243980 1.102060 0.943527 4 6 0 -3.351513 1.384645 0.154086 5 1 0 -3.204841 0.395057 -2.332972 6 1 0 -4.250337 -0.529246 -1.152192 7 1 0 -3.381727 2.291395 -0.444863 8 1 0 -4.324881 1.018848 0.470467 9 6 0 2.155050 -0.799809 -1.197403 10 1 0 2.043178 -1.624513 -1.888748 11 6 0 2.107104 0.522114 -1.414066 12 1 0 1.927020 1.069790 -2.329655 13 1 0 -1.317213 1.635948 0.726331 14 1 0 -1.196022 -0.737351 -1.514496 15 6 0 -2.163284 -0.068149 1.709255 16 1 0 -1.263450 -0.282159 2.278823 17 1 0 -3.075479 -0.489639 2.121724 18 6 0 -2.103955 -1.677030 0.163122 19 1 0 -1.198279 -2.211100 0.437245 20 1 0 -3.019777 -2.105469 0.560283 21 6 0 2.425376 -1.017572 0.253019 22 6 0 2.348190 1.212224 -0.113926 23 8 0 2.545155 0.230982 0.855221 24 8 0 2.529941 -2.045212 0.863524 25 8 0 2.380269 2.383634 0.135432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0421352 0.3895378 0.3547526 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 726.0472006730 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006871 -0.000936 -0.000361 Ang= 0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832849165 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001694246 0.000189824 0.000036442 2 6 0.001880258 -0.002509761 0.002898523 3 6 0.003804574 0.000203046 0.006124012 4 6 -0.001064508 0.000151637 -0.000289349 5 1 0.000127614 -0.000430623 0.000014102 6 1 0.000159533 0.000642785 0.000330176 7 1 0.000469561 -0.000325935 -0.000288285 8 1 -0.000200488 -0.000273223 -0.000313744 9 6 -0.002106634 0.004348952 -0.002496878 10 1 -0.000773085 -0.000231860 0.000238787 11 6 0.003059342 -0.003111684 0.002584349 12 1 0.000151919 -0.000099689 -0.000311832 13 1 0.000567743 -0.000762640 0.000272451 14 1 -0.000502039 0.001494373 -0.000169275 15 6 -0.003137690 -0.000276682 -0.006215093 16 1 0.000104645 0.000505111 0.000238736 17 1 -0.000017036 -0.000082444 -0.000007166 18 6 -0.003698581 0.001858218 -0.003057261 19 1 0.000254376 -0.000310322 0.000029359 20 1 -0.000166758 0.000185618 0.000180938 21 6 0.002623746 -0.002349586 0.001720904 22 6 -0.001094454 0.000193553 -0.000479681 23 8 -0.000435112 0.000123189 0.000502411 24 8 -0.001995436 0.001189905 -0.001629658 25 8 0.000294263 -0.000321764 0.000087032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215093 RMS 0.001776018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269611 RMS 0.000761929 Search for a saddle point. Step number 95 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01933 -0.00138 0.00187 0.00426 0.00787 Eigenvalues --- 0.01111 0.01240 0.01388 0.01642 0.01975 Eigenvalues --- 0.02346 0.02790 0.03120 0.03286 0.03409 Eigenvalues --- 0.03852 0.04144 0.04308 0.04612 0.04744 Eigenvalues --- 0.05086 0.05176 0.05365 0.05440 0.05639 Eigenvalues --- 0.05855 0.06183 0.06283 0.06758 0.06893 Eigenvalues --- 0.07044 0.07463 0.07901 0.09379 0.10049 Eigenvalues --- 0.10258 0.10787 0.10850 0.13774 0.14441 Eigenvalues --- 0.15753 0.17259 0.17826 0.20871 0.21460 Eigenvalues --- 0.23709 0.25533 0.27640 0.28054 0.28171 Eigenvalues --- 0.28257 0.28376 0.28833 0.28985 0.29132 Eigenvalues --- 0.29305 0.29362 0.29373 0.29955 0.30268 Eigenvalues --- 0.32045 0.34288 0.38124 0.41800 0.42568 Eigenvalues --- 0.43978 0.68349 0.80505 4.51555 Eigenvectors required to have negative eigenvalues: R2 D45 R9 D39 R21 1 0.51232 -0.23056 0.21611 -0.20962 -0.20296 D4 D42 D9 D33 D21 1 -0.18179 -0.15993 0.15841 0.15375 0.15137 RFO step: Lambda0=2.213685092D-05 Lambda=-1.66389726D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.05575141 RMS(Int)= 0.00125290 Iteration 2 RMS(Cart)= 0.00184116 RMS(Int)= 0.00027219 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00027219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 -0.00180 0.00000 -0.00185 -0.00207 2.63017 R2 4.22606 -0.00032 0.00000 -0.06505 -0.06489 4.16117 R3 2.05404 -0.00005 0.00000 0.00045 0.00045 2.05449 R4 2.05308 0.00000 0.00000 0.00003 0.00003 2.05311 R5 8.14922 -0.00017 0.00000 -0.20903 -0.20942 7.93980 R6 2.06242 0.00015 0.00000 -0.00005 -0.00005 2.06237 R7 2.64219 -0.00436 0.00000 -0.02360 -0.02351 2.61869 R8 2.62509 0.00063 0.00000 0.01183 0.01213 2.63722 R9 9.41579 -0.00017 0.00000 -0.14570 -0.14540 9.27039 R10 2.06241 -0.00042 0.00000 -0.00135 -0.00135 2.06105 R11 2.64713 -0.00627 0.00000 -0.02871 -0.02890 2.61822 R12 2.05438 -0.00023 0.00000 -0.00084 -0.00084 2.05354 R13 2.05394 -0.00011 0.00000 -0.00069 -0.00069 2.05325 R14 2.04458 0.00012 0.00000 0.00160 0.00160 2.04618 R15 2.53302 -0.00423 0.00000 -0.00338 -0.00336 2.52966 R16 2.81830 -0.00004 0.00000 -0.00372 -0.00377 2.81453 R17 2.04465 0.00012 0.00000 0.00038 0.00038 2.04502 R18 2.81863 -0.00025 0.00000 -0.00312 -0.00319 2.81544 R19 2.05269 0.00027 0.00000 0.00266 0.00266 2.05534 R20 2.05267 0.00002 0.00000 0.00276 0.00276 2.05543 R21 4.21817 -0.00077 0.00000 -0.08801 -0.08822 4.12996 R22 2.05331 0.00025 0.00000 0.00306 0.00306 2.05637 R23 2.05279 0.00016 0.00000 0.00219 0.00219 2.05498 R24 2.62929 -0.00006 0.00000 0.00884 0.00901 2.63830 R25 2.26743 -0.00282 0.00000 -0.00634 -0.00634 2.26109 R26 2.63268 -0.00017 0.00000 0.00310 0.00326 2.63594 R27 2.26405 -0.00043 0.00000 -0.00203 -0.00203 2.26202 A1 1.79821 0.00016 0.00000 0.01329 0.01258 1.81078 A2 2.09062 -0.00041 0.00000 -0.01554 -0.01558 2.07503 A3 2.08289 0.00030 0.00000 0.00486 0.00480 2.08769 A4 1.77873 0.00031 0.00000 0.01358 0.01394 1.79266 A5 1.56990 -0.00049 0.00000 -0.00060 -0.00027 1.56964 A6 1.99858 0.00014 0.00000 -0.00193 -0.00209 1.99649 A7 2.43161 0.00032 0.00000 -0.03561 -0.03577 2.39584 A8 2.04728 -0.00012 0.00000 -0.00022 -0.00071 2.04656 A9 2.14843 -0.00005 0.00000 -0.01057 -0.01038 2.13806 A10 0.45540 0.00038 0.00000 -0.03218 -0.03196 0.42344 A11 1.58805 -0.00041 0.00000 0.04179 0.04183 1.62989 A12 2.03841 0.00002 0.00000 0.00824 0.00841 2.04682 A13 2.03869 0.00006 0.00000 -0.02927 -0.02949 2.00920 A14 2.05378 -0.00005 0.00000 0.00293 0.00313 2.05690 A15 2.12530 0.00052 0.00000 -0.00676 -0.00688 2.11842 A16 0.67810 0.00002 0.00000 0.00955 0.01011 0.68821 A17 1.68213 -0.00085 0.00000 0.00105 0.00049 1.68262 A18 2.05842 -0.00064 0.00000 -0.00400 -0.00444 2.05398 A19 1.79395 -0.00038 0.00000 0.00959 0.00958 1.80353 A20 1.77506 0.00002 0.00000 0.01967 0.01960 1.79466 A21 1.57788 -0.00005 0.00000 -0.00051 -0.00041 1.57747 A22 2.10010 0.00016 0.00000 -0.00139 -0.00170 2.09840 A23 2.07158 0.00006 0.00000 -0.00975 -0.00983 2.06175 A24 2.00005 -0.00001 0.00000 -0.00370 -0.00384 1.99621 A25 1.46327 -0.00004 0.00000 0.01646 0.01705 1.48032 A26 1.57746 0.00005 0.00000 0.00228 0.00204 1.57949 A27 1.71035 -0.00038 0.00000 -0.02276 -0.02330 1.68705 A28 2.27148 -0.00034 0.00000 0.00100 0.00074 2.27222 A29 2.12807 -0.00036 0.00000 -0.00305 -0.00286 2.12521 A30 1.88355 0.00071 0.00000 0.00205 0.00212 1.88567 A31 1.64040 0.00014 0.00000 0.02628 0.02612 1.66652 A32 1.76821 0.00022 0.00000 -0.01193 -0.01245 1.75577 A33 1.23963 -0.00048 0.00000 -0.01881 -0.01813 1.22150 A34 2.26781 -0.00016 0.00000 0.00244 0.00248 2.27028 A35 1.88559 0.00046 0.00000 0.00375 0.00385 1.88944 A36 2.12978 -0.00030 0.00000 -0.00621 -0.00635 2.12343 A37 2.09317 -0.00003 0.00000 -0.00073 -0.00096 2.09221 A38 2.07528 -0.00013 0.00000 -0.00210 -0.00212 2.07315 A39 1.79776 0.00034 0.00000 0.01270 0.01247 1.81023 A40 2.00437 0.00003 0.00000 -0.01119 -0.01132 1.99305 A41 1.77131 0.00019 0.00000 0.00107 0.00101 1.77232 A42 1.57646 -0.00029 0.00000 0.01398 0.01423 1.59068 A43 1.79517 0.00042 0.00000 0.02475 0.02490 1.82007 A44 2.09104 -0.00015 0.00000 -0.00116 -0.00126 2.08977 A45 2.08000 0.00006 0.00000 -0.00377 -0.00421 2.07579 A46 1.77387 -0.00015 0.00000 0.00258 0.00209 1.77596 A47 1.57942 -0.00016 0.00000 0.00481 0.00512 1.58454 A48 2.00052 0.00003 0.00000 -0.01187 -0.01198 1.98855 A49 1.88127 -0.00039 0.00000 -0.00320 -0.00333 1.87793 A50 2.25969 0.00051 0.00000 0.00498 0.00505 2.26474 A51 2.14222 -0.00012 0.00000 -0.00181 -0.00174 2.14048 A52 1.87900 -0.00012 0.00000 -0.00290 -0.00306 1.87594 A53 2.26286 0.00016 0.00000 0.00026 0.00033 2.26319 A54 2.14133 -0.00004 0.00000 0.00264 0.00272 2.14405 A55 1.89524 -0.00066 0.00000 0.00022 0.00032 1.89556 D1 -1.37102 0.00004 0.00000 -0.05179 -0.05187 -1.42289 D2 -1.68861 -0.00001 0.00000 -0.04025 -0.03984 -1.72845 D3 1.11048 -0.00051 0.00000 -0.04715 -0.04696 1.06352 D4 0.58588 0.00035 0.00000 -0.03286 -0.03323 0.55264 D5 0.26829 0.00029 0.00000 -0.02132 -0.02121 0.24708 D6 3.06738 -0.00020 0.00000 -0.02822 -0.02833 3.03905 D7 -3.07121 0.00044 0.00000 -0.06051 -0.06064 -3.13185 D8 2.89439 0.00038 0.00000 -0.04897 -0.04862 2.84577 D9 -0.58971 -0.00011 0.00000 -0.05587 -0.05574 -0.64545 D10 0.04680 -0.00040 0.00000 0.02396 0.02391 0.07071 D11 2.23115 -0.00037 0.00000 0.03471 0.03478 2.26592 D12 -2.04062 -0.00040 0.00000 0.03287 0.03288 -2.00773 D13 -2.13038 -0.00014 0.00000 0.02982 0.02975 -2.10063 D14 0.05397 -0.00012 0.00000 0.04057 0.04061 0.09458 D15 2.06539 -0.00014 0.00000 0.03873 0.03872 2.10411 D16 2.14437 -0.00019 0.00000 0.03061 0.03056 2.17493 D17 -1.95447 -0.00017 0.00000 0.04136 0.04142 -1.91304 D18 0.05696 -0.00019 0.00000 0.03952 0.03953 0.09648 D19 -1.94726 0.00028 0.00000 0.08200 0.08149 -1.86577 D20 0.32821 -0.00007 0.00000 0.08133 0.08072 0.40892 D21 2.21592 0.00064 0.00000 0.08254 0.08196 2.29789 D22 -1.26453 -0.00015 0.00000 0.10697 0.10742 -1.15711 D23 1.01094 -0.00050 0.00000 0.10630 0.10664 1.11758 D24 2.89866 0.00020 0.00000 0.10751 0.10789 3.00654 D25 1.73391 0.00072 0.00000 0.08299 0.08265 1.81657 D26 -2.27381 0.00037 0.00000 0.08232 0.08188 -2.19193 D27 -0.38609 0.00107 0.00000 0.08352 0.08312 -0.30296 D28 -1.13680 0.00004 0.00000 0.01755 0.01721 -1.11958 D29 -3.08569 0.00001 0.00000 -0.00262 -0.00262 -3.08831 D30 0.57198 0.00012 0.00000 0.03682 0.03681 0.60880 D31 1.59355 -0.00010 0.00000 0.00177 0.00144 1.59500 D32 -0.35534 -0.00014 0.00000 -0.01839 -0.01839 -0.37373 D33 -2.98085 -0.00002 0.00000 0.02105 0.02104 -2.95981 D34 1.66390 -0.00047 0.00000 0.00916 0.00843 1.67234 D35 -0.28499 -0.00051 0.00000 -0.01100 -0.01141 -0.29639 D36 -2.91050 -0.00039 0.00000 0.02844 0.02803 -2.88247 D37 0.87966 -0.00017 0.00000 -0.02058 -0.02057 0.85910 D38 -1.07416 0.00001 0.00000 -0.05150 -0.05142 -1.12559 D39 2.58334 -0.00043 0.00000 -0.01854 -0.01854 2.56480 D40 1.64629 -0.00014 0.00000 -0.01588 -0.01602 1.63027 D41 -0.30754 0.00004 0.00000 -0.04680 -0.04688 -0.35442 D42 -2.93322 -0.00040 0.00000 -0.01384 -0.01399 -2.94721 D43 -1.16843 0.00057 0.00000 0.01193 0.01195 -1.15649 D44 -3.12226 0.00074 0.00000 -0.01899 -0.01891 -3.14117 D45 0.53524 0.00030 0.00000 0.01397 0.01398 0.54922 D46 -1.90212 -0.00012 0.00000 0.06183 0.06181 -1.84031 D47 0.40312 -0.00018 0.00000 0.06987 0.06965 0.47278 D48 2.50113 -0.00057 0.00000 0.06608 0.06628 2.56741 D49 2.60670 0.00002 0.00000 0.02058 0.02070 2.62740 D50 -1.37124 -0.00004 0.00000 0.02862 0.02854 -1.34270 D51 0.72677 -0.00044 0.00000 0.02482 0.02517 0.75194 D52 0.37638 -0.00008 0.00000 0.03715 0.03733 0.41371 D53 2.68163 -0.00014 0.00000 0.04519 0.04517 2.72680 D54 -1.50355 -0.00053 0.00000 0.04140 0.04180 -1.46175 D55 3.09070 -0.00006 0.00000 -0.02455 -0.02464 3.06606 D56 -0.56320 -0.00034 0.00000 -0.05794 -0.05793 -0.62113 D57 1.14215 -0.00052 0.00000 -0.03458 -0.03436 1.10779 D58 0.87259 0.00028 0.00000 0.01741 0.01762 0.89021 D59 -2.78131 0.00000 0.00000 -0.01598 -0.01567 -2.79698 D60 -1.07596 -0.00018 0.00000 0.00738 0.00790 -1.06806 D61 0.27680 0.00054 0.00000 0.00209 0.00193 0.27873 D62 2.90609 0.00026 0.00000 -0.03130 -0.03136 2.87473 D63 -1.67174 0.00008 0.00000 -0.00793 -0.00779 -1.67953 D64 0.47746 0.00006 0.00000 -0.01472 -0.01594 0.46153 D65 -1.41356 -0.00031 0.00000 -0.02324 -0.02382 -1.43738 D66 1.72245 -0.00042 0.00000 -0.02624 -0.02681 1.69563 D67 1.91307 0.00009 0.00000 0.00872 0.00810 1.92116 D68 0.02204 -0.00028 0.00000 0.00019 0.00022 0.02226 D69 -3.12514 -0.00039 0.00000 -0.00281 -0.00278 -3.12792 D70 -1.24223 0.00040 0.00000 0.00838 0.00781 -1.23443 D71 -3.13326 0.00003 0.00000 -0.00014 -0.00007 -3.13333 D72 0.00275 -0.00008 0.00000 -0.00314 -0.00307 -0.00032 D73 -1.63474 0.00011 0.00000 0.00403 0.00439 -1.63035 D74 1.50266 -0.00011 0.00000 -0.00105 -0.00074 1.50193 D75 3.11782 0.00044 0.00000 -0.00103 -0.00109 3.11673 D76 -0.02796 0.00022 0.00000 -0.00612 -0.00622 -0.03418 D77 -0.01143 0.00016 0.00000 -0.00076 -0.00086 -0.01229 D78 3.12598 -0.00006 0.00000 -0.00585 -0.00599 3.11999 D79 1.54296 -0.00019 0.00000 0.02757 0.02762 1.57058 D80 -1.59632 -0.00011 0.00000 0.03006 0.03011 -1.56621 D81 0.00679 -0.00003 0.00000 0.00609 0.00605 0.01283 D82 -3.13249 0.00006 0.00000 0.00858 0.00854 -3.12396 D83 -3.13986 -0.00013 0.00000 0.00340 0.00338 -3.13648 D84 0.00405 -0.00004 0.00000 0.00590 0.00587 0.00992 D85 0.01216 0.00023 0.00000 0.02284 0.02247 0.03463 D86 2.18649 0.00018 0.00000 0.03273 0.03245 2.21895 D87 -2.08455 0.00016 0.00000 0.02193 0.02157 -2.06298 D88 -2.16451 0.00005 0.00000 0.01802 0.01795 -2.14656 D89 0.00983 -0.00001 0.00000 0.02790 0.02793 0.03775 D90 2.02197 -0.00003 0.00000 0.01711 0.01705 2.03901 D91 2.10354 0.00007 0.00000 0.02620 0.02616 2.12970 D92 -2.00531 0.00001 0.00000 0.03609 0.03614 -1.96917 D93 0.00683 -0.00001 0.00000 0.02529 0.02526 0.03209 D94 0.01567 -0.00019 0.00000 0.00464 0.00471 0.02038 D95 -3.12208 0.00001 0.00000 0.00929 0.00937 -3.11271 D96 -0.01402 0.00014 0.00000 -0.00650 -0.00651 -0.02054 D97 3.12546 0.00006 0.00000 -0.00879 -0.00880 3.11666 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.246440 0.001800 NO RMS Displacement 0.056499 0.001200 NO Predicted change in Energy=-6.353882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.902704 -1.323613 0.386828 2 6 0 -0.515895 -1.379629 0.282930 3 6 0 -1.029476 1.331158 1.022064 4 6 0 -2.296379 0.745927 1.027778 5 1 0 -2.501125 -1.412224 -0.516510 6 1 0 -2.389169 -1.693071 1.285296 7 1 0 -3.054920 1.076484 0.323340 8 1 0 -2.689966 0.385643 1.974266 9 6 0 2.414803 -0.298286 -2.526846 10 1 0 2.500044 -1.363481 -2.701583 11 6 0 1.582983 0.601623 -3.065544 12 1 0 0.788636 0.470869 -3.788753 13 1 0 -0.714333 1.855187 0.118944 14 1 0 -0.084582 -1.272707 -0.713867 15 6 0 -0.044532 0.927817 1.909095 16 1 0 0.955139 1.350283 1.837379 17 1 0 -0.334146 0.636498 2.916227 18 6 0 0.321414 -1.156819 1.364397 19 1 0 1.400216 -1.162635 1.221937 20 1 0 0.004952 -1.485922 2.351357 21 6 0 3.311867 0.414430 -1.575227 22 6 0 1.902542 1.937184 -2.487733 23 8 0 2.968204 1.767298 -1.603883 24 8 0 4.180354 -0.016089 -0.873775 25 8 0 1.387846 2.999245 -2.687607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391823 0.000000 3 C 2.865983 2.856300 0.000000 4 C 2.201997 2.871047 1.395555 0.000000 5 H 1.087189 2.140398 3.472622 2.661647 0.000000 6 H 1.086458 2.147589 3.326261 2.454309 1.826996 7 H 2.663099 3.532814 2.157661 1.086685 2.684345 8 H 2.461969 3.271603 2.134927 1.086533 3.077654 9 C 5.308640 4.201563 5.207005 5.993411 5.426662 10 H 5.378110 4.243049 5.795182 6.431440 5.457895 11 C 5.270239 4.420738 4.905680 5.641414 5.218533 12 H 5.281946 4.658835 5.214363 5.726425 5.007608 13 H 3.404227 3.245044 1.090663 2.135253 3.777884 14 H 2.125956 1.091359 3.269004 3.464138 2.428599 15 C 3.292269 2.861976 1.385505 2.424999 4.170636 16 H 4.173857 3.468815 2.145647 3.404860 5.011786 17 H 3.563744 3.321455 2.133985 2.725541 4.547170 18 C 2.435193 1.385750 2.851687 3.253705 3.401437 19 H 3.410660 2.144832 3.487457 4.164748 4.278429 20 H 2.743150 2.135643 3.282225 3.468305 3.809267 21 C 5.836284 4.617700 5.141358 6.191765 6.184531 22 C 5.777179 4.952440 4.613314 5.604360 5.873376 23 O 6.102656 5.059858 4.802838 5.973665 6.419136 24 O 6.348413 5.025134 5.705402 6.792986 6.835130 25 O 6.242353 5.623420 4.731555 5.696933 6.268877 6 7 8 9 10 6 H 0.000000 7 H 3.006496 0.000000 8 H 2.210477 1.826474 0.000000 9 C 6.289356 6.319132 6.840060 0.000000 10 H 6.317297 6.779471 7.201333 1.082792 0.000000 11 C 6.322453 5.763695 6.610931 1.338640 2.198887 12 H 6.366086 5.661184 6.732037 2.197368 2.734172 13 H 4.093359 2.475178 3.083002 4.629163 5.352329 14 H 3.079687 3.926500 4.094411 3.237795 3.261833 15 C 3.571484 3.405754 2.701207 5.218163 5.743106 16 H 4.555348 4.295097 3.773070 4.888236 5.509394 17 H 3.508554 3.784080 2.549531 6.169083 6.602450 18 C 2.764251 4.179841 3.437955 4.501236 4.617503 19 H 3.826854 5.066495 4.437652 3.978675 4.079702 20 H 2.628918 4.476784 3.302656 5.569087 5.636726 21 C 6.717586 6.676740 6.972928 1.489385 2.255816 22 C 6.770028 5.763625 6.588463 2.293746 3.361121 23 O 7.001639 6.361560 6.835715 2.329110 3.350507 24 O 7.115651 7.414580 7.448089 2.435046 2.824852 25 O 7.215790 5.700964 6.722538 3.457484 4.502283 11 12 13 14 15 11 C 0.000000 12 H 1.082180 0.000000 13 H 4.121899 4.409689 0.000000 14 H 3.438644 3.641084 3.297557 0.000000 15 C 5.244258 5.776542 2.124451 3.424009 0.000000 16 H 4.999333 5.696880 2.448486 3.803939 1.087641 17 H 6.281575 6.800355 3.074823 4.109128 1.087685 18 C 4.930319 5.424262 3.419957 2.120718 2.185479 19 H 4.639881 5.305598 3.846449 2.442146 2.632390 20 H 6.015883 6.491852 4.082163 3.073935 2.454421 21 C 2.290224 3.357019 4.599596 3.888990 4.865129 22 C 1.489868 2.254666 3.694527 4.171171 4.913453 23 O 2.326820 3.347372 4.066563 4.399235 4.703437 24 O 3.454237 4.498663 5.333398 4.449084 5.146357 25 O 2.435057 2.822102 3.688462 4.930849 5.241392 16 17 18 19 20 16 H 0.000000 17 H 1.826379 0.000000 18 C 2.628855 2.460472 0.000000 19 H 2.625190 3.019191 1.088184 0.000000 20 H 3.034978 2.222327 1.087450 1.823970 0.000000 21 C 4.251572 5.789290 4.478060 3.737067 5.474038 22 C 4.466388 5.991439 5.187652 4.860336 6.223769 23 O 4.008567 5.711008 4.936258 4.362150 5.916775 24 O 4.429372 5.930489 4.604574 3.665480 5.476849 25 O 4.835473 6.320663 5.901599 5.710160 6.886238 21 22 23 24 25 21 C 0.000000 22 C 2.266637 0.000000 23 O 1.396129 1.394879 0.000000 24 O 1.196516 3.407134 2.276584 0.000000 25 O 3.408887 1.197010 2.278087 4.492251 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.147047 -0.288698 -1.423052 2 6 0 -2.054993 -1.025056 -0.973196 3 6 0 -2.231253 1.130856 0.892126 4 6 0 -3.329785 1.332840 0.055465 5 1 0 -3.064734 0.252282 -2.362490 6 1 0 -4.153548 -0.619653 -1.182606 7 1 0 -3.387225 2.221641 -0.567126 8 1 0 -4.293685 0.944643 0.372883 9 6 0 2.133562 -0.786595 -1.201836 10 1 0 2.044319 -1.610741 -1.898441 11 6 0 2.058658 0.533443 -1.411231 12 1 0 1.873051 1.084706 -2.323795 13 1 0 -1.312849 1.674544 0.667440 14 1 0 -1.093847 -0.839152 -1.455589 15 6 0 -2.133390 0.006205 1.695373 16 1 0 -1.234997 -0.161965 2.284925 17 1 0 -3.039473 -0.402218 2.137259 18 6 0 -2.034169 -1.644326 0.266309 19 1 0 -1.137651 -2.167199 0.593423 20 1 0 -2.957298 -2.061738 0.661462 21 6 0 2.398626 -1.009526 0.246718 22 6 0 2.271130 1.225389 -0.109013 23 8 0 2.488663 0.242932 0.856982 24 8 0 2.516076 -2.033486 0.854470 25 8 0 2.266499 2.395262 0.144383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0491913 0.4050239 0.3669753 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 731.7370868294 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011826 0.001824 -0.005391 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832679999 A.U. after 13 cycles NFock= 13 Conv=0.39D-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 -0.002283882 0.000493460 -0.001742455 2 6 -0.002107390 -0.003486526 -0.004443385 3 6 -0.007987243 0.001512890 -0.002841241 4 6 0.002074342 0.001959488 -0.000052795 5 1 -0.000875184 -0.000850363 0.000407521 6 1 0.000460489 0.000610311 0.000356148 7 1 0.000318494 -0.000782839 -0.001081737 8 1 -0.000644686 0.000539138 0.000219132 9 6 -0.001060376 0.001760619 -0.002483434 10 1 -0.000986362 0.000314517 0.000165610 11 6 0.000859273 -0.002468031 0.000684220 12 1 0.000244166 -0.000597970 -0.000255449 13 1 -0.000362923 -0.000263874 -0.000649765 14 1 -0.000451322 0.002420022 -0.000111714 15 6 0.006789130 -0.001448586 0.004672503 16 1 -0.000514450 0.000563982 0.000249478 17 1 0.000299073 -0.000767342 -0.000790296 18 6 0.006158532 -0.000798931 0.005781635 19 1 -0.000349236 -0.000159844 0.000072659 20 1 -0.000295790 0.000679496 -0.000238648 21 6 -0.001750639 0.002540790 -0.000563479 22 6 0.001581254 -0.001844708 0.001356954 23 8 -0.000663643 -0.000519031 0.000329606 24 8 0.001836087 -0.000780648 0.001114069 25 8 -0.000287713 0.001373980 -0.000155135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007987243 RMS 0.002092692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008171824 RMS 0.000994909 Search for a saddle point. Step number 96 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01960 -0.00238 0.00362 0.00446 0.00788 Eigenvalues --- 0.01121 0.01241 0.01396 0.01644 0.01970 Eigenvalues --- 0.02348 0.02796 0.03119 0.03289 0.03404 Eigenvalues --- 0.03857 0.04160 0.04318 0.04618 0.04752 Eigenvalues --- 0.05091 0.05197 0.05376 0.05482 0.05651 Eigenvalues --- 0.05869 0.06208 0.06294 0.06789 0.06931 Eigenvalues --- 0.07068 0.07464 0.07956 0.09407 0.10066 Eigenvalues --- 0.10275 0.10806 0.10871 0.13832 0.14502 Eigenvalues --- 0.15795 0.17423 0.17887 0.21007 0.21464 Eigenvalues --- 0.23751 0.25534 0.27886 0.28091 0.28185 Eigenvalues --- 0.28260 0.28415 0.28858 0.29006 0.29157 Eigenvalues --- 0.29306 0.29367 0.29374 0.30179 0.30346 Eigenvalues --- 0.32053 0.34326 0.38175 0.41929 0.42573 Eigenvalues --- 0.43955 0.68414 0.80506 4.53055 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D4 1 -0.49877 0.22506 0.21774 0.20981 0.18350 R9 D19 D21 D20 D42 1 -0.17728 -0.16604 -0.16529 -0.15981 0.15785 RFO step: Lambda0=2.246666147D-05 Lambda=-2.56345873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.04337311 RMS(Int)= 0.00354065 Iteration 2 RMS(Cart)= 0.00579638 RMS(Int)= 0.00026219 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00026216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63017 0.00245 0.00000 0.00587 0.00583 2.63600 R2 4.16117 0.00061 0.00000 0.00013 0.00004 4.16121 R3 2.05449 0.00021 0.00000 0.00049 0.00049 2.05498 R4 2.05311 -0.00012 0.00000 0.00021 0.00021 2.05332 R5 7.93980 -0.00031 0.00000 -0.14291 -0.14298 7.79683 R6 2.06237 0.00016 0.00000 -0.00011 -0.00011 2.06226 R7 2.61869 0.00749 0.00000 0.02421 0.02429 2.64298 R8 2.63722 -0.00183 0.00000 -0.01050 -0.01051 2.62670 R9 9.27039 0.00001 0.00000 -0.24680 -0.24676 9.02363 R10 2.06105 0.00031 0.00000 0.00073 0.00073 2.06178 R11 2.61822 0.00817 0.00000 0.02381 0.02376 2.64198 R12 2.05354 0.00024 0.00000 0.00163 0.00163 2.05517 R13 2.05325 0.00025 0.00000 0.00136 0.00136 2.05461 R14 2.04618 -0.00041 0.00000 -0.00105 -0.00105 2.04513 R15 2.52966 -0.00341 0.00000 0.00366 0.00391 2.53357 R16 2.81453 0.00110 0.00000 0.00323 0.00323 2.81776 R17 2.04502 0.00006 0.00000 -0.00008 -0.00008 2.04495 R18 2.81544 0.00061 0.00000 0.00200 0.00207 2.81752 R19 2.05534 -0.00027 0.00000 -0.00149 -0.00149 2.05385 R20 2.05543 -0.00061 0.00000 -0.00251 -0.00251 2.05292 R21 4.12996 0.00041 0.00000 0.01034 0.01041 4.14037 R22 2.05637 -0.00036 0.00000 -0.00224 -0.00224 2.05413 R23 2.05498 -0.00034 0.00000 -0.00187 -0.00187 2.05311 R24 2.63830 -0.00111 0.00000 -0.00536 -0.00548 2.63283 R25 2.26109 0.00227 0.00000 0.00373 0.00373 2.26482 R26 2.63594 -0.00078 0.00000 -0.00159 -0.00167 2.63427 R27 2.26202 0.00137 0.00000 0.00233 0.00233 2.26436 A1 1.81078 -0.00041 0.00000 -0.00106 -0.00117 1.80962 A2 2.07503 0.00056 0.00000 0.00574 0.00569 2.08072 A3 2.08769 -0.00028 0.00000 -0.00421 -0.00412 2.08357 A4 1.79266 -0.00003 0.00000 0.00299 0.00290 1.79556 A5 1.56964 0.00025 0.00000 0.00006 0.00022 1.56986 A6 1.99649 -0.00020 0.00000 -0.00303 -0.00305 1.99344 A7 2.39584 -0.00087 0.00000 -0.04118 -0.04067 2.35517 A8 2.04656 -0.00076 0.00000 -0.00102 -0.00161 2.04496 A9 2.13806 0.00107 0.00000 0.00331 0.00338 2.14143 A10 0.42344 -0.00014 0.00000 -0.02929 -0.02806 0.39538 A11 1.62989 -0.00027 0.00000 0.02880 0.02833 1.65821 A12 2.04682 -0.00041 0.00000 -0.00432 -0.00404 2.04278 A13 2.00920 -0.00026 0.00000 -0.01108 -0.01106 1.99814 A14 2.05690 -0.00043 0.00000 -0.00103 -0.00140 2.05550 A15 2.11842 0.00094 0.00000 0.00467 0.00485 2.12326 A16 0.68821 0.00005 0.00000 -0.02135 -0.02092 0.66729 A17 1.68262 -0.00053 0.00000 0.02592 0.02546 1.70808 A18 2.05398 -0.00056 0.00000 -0.00244 -0.00226 2.05172 A19 1.80353 0.00069 0.00000 0.00284 0.00273 1.80626 A20 1.79466 -0.00080 0.00000 -0.00944 -0.00961 1.78504 A21 1.57747 0.00001 0.00000 0.00671 0.00695 1.58443 A22 2.09840 0.00002 0.00000 -0.00068 -0.00058 2.09782 A23 2.06175 -0.00003 0.00000 0.00205 0.00196 2.06371 A24 1.99621 0.00005 0.00000 -0.00117 -0.00117 1.99505 A25 1.48032 -0.00003 0.00000 -0.01201 -0.01169 1.46863 A26 1.57949 0.00014 0.00000 0.01038 0.01025 1.58975 A27 1.68705 -0.00053 0.00000 0.00187 0.00162 1.68867 A28 2.27222 -0.00062 0.00000 0.00007 0.00015 2.27237 A29 2.12521 0.00033 0.00000 0.00099 0.00088 2.12610 A30 1.88567 0.00030 0.00000 -0.00104 -0.00102 1.88465 A31 1.66652 0.00050 0.00000 0.01770 0.01748 1.68399 A32 1.75577 0.00013 0.00000 -0.02530 -0.02546 1.73031 A33 1.22150 -0.00059 0.00000 0.01149 0.01196 1.23346 A34 2.27028 -0.00045 0.00000 -0.00022 -0.00001 2.27027 A35 1.88944 -0.00011 0.00000 -0.00250 -0.00272 1.88672 A36 2.12343 0.00056 0.00000 0.00272 0.00272 2.12615 A37 2.09221 -0.00017 0.00000 -0.00396 -0.00397 2.08824 A38 2.07315 0.00019 0.00000 0.00178 0.00182 2.07497 A39 1.81023 -0.00009 0.00000 -0.00193 -0.00213 1.80810 A40 1.99305 0.00004 0.00000 0.00396 0.00395 1.99700 A41 1.77232 0.00045 0.00000 0.00632 0.00630 1.77862 A42 1.59068 -0.00046 0.00000 -0.00742 -0.00723 1.58345 A43 1.82007 -0.00098 0.00000 -0.00523 -0.00526 1.81481 A44 2.08977 0.00013 0.00000 0.00033 0.00039 2.09016 A45 2.07579 0.00009 0.00000 -0.00369 -0.00375 2.07204 A46 1.77596 0.00053 0.00000 0.00246 0.00227 1.77823 A47 1.58454 0.00006 0.00000 -0.00240 -0.00221 1.58233 A48 1.98855 0.00000 0.00000 0.00633 0.00632 1.99487 A49 1.87793 0.00000 0.00000 0.00111 0.00116 1.87909 A50 2.26474 -0.00001 0.00000 -0.00286 -0.00289 2.26185 A51 2.14048 0.00001 0.00000 0.00177 0.00174 2.14222 A52 1.87594 0.00037 0.00000 0.00152 0.00167 1.87761 A53 2.26319 0.00016 0.00000 -0.00002 -0.00009 2.26310 A54 2.14405 -0.00053 0.00000 -0.00150 -0.00158 2.14246 A55 1.89556 -0.00054 0.00000 0.00094 0.00090 1.89646 D1 -1.42289 0.00038 0.00000 0.00970 0.00935 -1.41354 D2 -1.72845 0.00068 0.00000 0.00722 0.00805 -1.72040 D3 1.06352 0.00026 0.00000 -0.00030 -0.00014 1.06338 D4 0.55264 0.00033 0.00000 0.01556 0.01502 0.56767 D5 0.24708 0.00064 0.00000 0.01309 0.01372 0.26080 D6 3.03905 0.00022 0.00000 0.00557 0.00553 3.04458 D7 -3.13185 0.00042 0.00000 0.01164 0.01113 -3.12072 D8 2.84577 0.00072 0.00000 0.00917 0.00983 2.85560 D9 -0.64545 0.00030 0.00000 0.00165 0.00164 -0.64381 D10 0.07071 0.00009 0.00000 0.00527 0.00514 0.07585 D11 2.26592 0.00005 0.00000 0.00149 0.00134 2.26726 D12 -2.00773 0.00002 0.00000 0.00091 0.00077 -2.00697 D13 -2.10063 -0.00034 0.00000 -0.00204 -0.00203 -2.10267 D14 0.09458 -0.00037 0.00000 -0.00583 -0.00583 0.08875 D15 2.10411 -0.00041 0.00000 -0.00640 -0.00640 2.09770 D16 2.17493 -0.00019 0.00000 0.00076 0.00075 2.17568 D17 -1.91304 -0.00022 0.00000 -0.00302 -0.00305 -1.91609 D18 0.09648 -0.00026 0.00000 -0.00360 -0.00362 0.09286 D19 -1.86577 0.00031 0.00000 0.04154 0.04143 -1.82433 D20 0.40892 -0.00032 0.00000 0.04125 0.04115 0.45008 D21 2.29789 -0.00003 0.00000 0.04159 0.04153 2.33942 D22 -1.15711 0.00008 0.00000 0.10442 0.10503 -1.05208 D23 1.11758 -0.00056 0.00000 0.10412 0.10475 1.22233 D24 3.00654 -0.00026 0.00000 0.10446 0.10513 3.11168 D25 1.81657 -0.00001 0.00000 0.04911 0.04879 1.86536 D26 -2.19193 -0.00065 0.00000 0.04881 0.04851 -2.14342 D27 -0.30296 -0.00036 0.00000 0.04915 0.04889 -0.25407 D28 -1.11958 0.00040 0.00000 -0.00208 -0.00221 -1.12179 D29 -3.08831 0.00037 0.00000 -0.00155 -0.00145 -3.08976 D30 0.60880 -0.00008 0.00000 -0.00935 -0.00925 0.59955 D31 1.59500 -0.00009 0.00000 -0.02906 -0.02887 1.56613 D32 -0.37373 -0.00011 0.00000 -0.02853 -0.02811 -0.40184 D33 -2.95981 -0.00057 0.00000 -0.03633 -0.03591 -2.99572 D34 1.67234 -0.00008 0.00000 -0.00898 -0.00994 1.66240 D35 -0.29639 -0.00011 0.00000 -0.00845 -0.00918 -0.30557 D36 -2.88247 -0.00057 0.00000 -0.01625 -0.01697 -2.89944 D37 0.85910 -0.00003 0.00000 0.02745 0.02683 0.88593 D38 -1.12559 0.00046 0.00000 0.03765 0.03729 -1.08830 D39 2.56480 0.00037 0.00000 0.03760 0.03722 2.60201 D40 1.63027 -0.00010 0.00000 -0.00004 -0.00019 1.63008 D41 -0.35442 0.00039 0.00000 0.01016 0.01026 -0.34416 D42 -2.94721 0.00030 0.00000 0.01011 0.01019 -2.93702 D43 -1.15649 0.00020 0.00000 -0.00329 -0.00347 -1.15995 D44 -3.14117 0.00069 0.00000 0.00691 0.00698 -3.13419 D45 0.54922 0.00060 0.00000 0.00686 0.00691 0.55613 D46 -1.84031 -0.00016 0.00000 0.02149 0.02153 -1.81878 D47 0.47278 -0.00043 0.00000 0.01966 0.01964 0.49242 D48 2.56741 0.00012 0.00000 0.03053 0.03039 2.59781 D49 2.62740 0.00022 0.00000 0.01437 0.01429 2.64169 D50 -1.34270 -0.00005 0.00000 0.01255 0.01240 -1.33030 D51 0.75194 0.00051 0.00000 0.02342 0.02315 0.77509 D52 0.41371 0.00048 0.00000 0.03941 0.03937 0.45309 D53 2.72680 0.00021 0.00000 0.03759 0.03749 2.76428 D54 -1.46175 0.00076 0.00000 0.04846 0.04824 -1.41351 D55 3.06606 0.00015 0.00000 0.00079 0.00081 3.06687 D56 -0.62113 0.00027 0.00000 0.00559 0.00566 -0.61547 D57 1.10779 -0.00027 0.00000 -0.00379 -0.00359 1.10420 D58 0.89021 0.00040 0.00000 -0.00868 -0.00880 0.88141 D59 -2.79698 0.00052 0.00000 -0.00388 -0.00395 -2.80093 D60 -1.06806 -0.00002 0.00000 -0.01325 -0.01320 -1.08126 D61 0.27873 0.00043 0.00000 -0.00273 -0.00262 0.27611 D62 2.87473 0.00055 0.00000 0.00207 0.00223 2.87696 D63 -1.67953 0.00001 0.00000 -0.00731 -0.00703 -1.68656 D64 0.46153 0.00003 0.00000 -0.00776 -0.00840 0.45313 D65 -1.43738 -0.00044 0.00000 0.01049 0.01022 -1.42715 D66 1.69563 -0.00044 0.00000 0.00997 0.00964 1.70527 D67 1.92116 0.00016 0.00000 -0.01471 -0.01504 1.90613 D68 0.02226 -0.00030 0.00000 0.00355 0.00359 0.02584 D69 -3.12792 -0.00030 0.00000 0.00302 0.00300 -3.12492 D70 -1.23443 0.00052 0.00000 -0.01311 -0.01342 -1.24785 D71 -3.13333 0.00006 0.00000 0.00515 0.00520 -3.12813 D72 -0.00032 0.00006 0.00000 0.00463 0.00462 0.00429 D73 -1.63035 0.00009 0.00000 -0.01490 -0.01471 -1.64506 D74 1.50193 0.00001 0.00000 -0.01297 -0.01280 1.48912 D75 3.11673 0.00041 0.00000 -0.00198 -0.00200 3.11473 D76 -0.03418 0.00033 0.00000 -0.00005 -0.00009 -0.03427 D77 -0.01229 0.00010 0.00000 -0.00341 -0.00344 -0.01573 D78 3.11999 0.00002 0.00000 -0.00148 -0.00154 3.11845 D79 1.57058 0.00020 0.00000 0.02017 0.02001 1.59059 D80 -1.56621 0.00024 0.00000 0.02141 0.02128 -1.54493 D81 0.01283 -0.00020 0.00000 -0.00436 -0.00432 0.00851 D82 -3.12396 -0.00016 0.00000 -0.00311 -0.00305 -3.12701 D83 -3.13648 -0.00020 0.00000 -0.00484 -0.00486 -3.14134 D84 0.00992 -0.00016 0.00000 -0.00360 -0.00359 0.00633 D85 0.03463 0.00003 0.00000 0.00689 0.00682 0.04145 D86 2.21895 0.00000 0.00000 0.00612 0.00601 2.22495 D87 -2.06298 0.00008 0.00000 0.01233 0.01223 -2.05075 D88 -2.14656 0.00006 0.00000 0.00932 0.00935 -2.13721 D89 0.03775 0.00003 0.00000 0.00855 0.00854 0.04629 D90 2.03901 0.00010 0.00000 0.01476 0.01476 2.05378 D91 2.12970 0.00008 0.00000 0.00625 0.00628 2.13598 D92 -1.96917 0.00005 0.00000 0.00548 0.00547 -1.96370 D93 0.03209 0.00012 0.00000 0.01169 0.01169 0.04378 D94 0.02038 -0.00023 0.00000 0.00062 0.00067 0.02105 D95 -3.11271 -0.00016 0.00000 -0.00112 -0.00105 -3.11376 D96 -0.02054 0.00026 0.00000 0.00209 0.00204 -0.01849 D97 3.11666 0.00023 0.00000 0.00096 0.00089 3.11754 Item Value Threshold Converged? Maximum Force 0.008172 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.186012 0.001800 NO RMS Displacement 0.046813 0.001200 NO Predicted change in Energy=-6.819712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.867586 -1.336850 0.366829 2 6 0 -0.475818 -1.394784 0.293337 3 6 0 -1.011140 1.329428 0.972247 4 6 0 -2.271431 0.743163 0.966273 5 1 0 -2.452148 -1.444491 -0.543798 6 1 0 -2.369295 -1.691458 1.263031 7 1 0 -3.015724 1.053715 0.236649 8 1 0 -2.686277 0.405511 1.912852 9 6 0 2.342668 -0.298161 -2.513194 10 1 0 2.401611 -1.361244 -2.707131 11 6 0 1.516323 0.629046 -3.018112 12 1 0 0.701001 0.526403 -3.722200 13 1 0 -0.683202 1.839006 0.064958 14 1 0 -0.024505 -1.295869 -0.695331 15 6 0 -0.028604 0.947447 1.890577 16 1 0 0.967466 1.376846 1.821957 17 1 0 -0.330022 0.670689 2.896918 18 6 0 0.349661 -1.153256 1.396216 19 1 0 1.429742 -1.163546 1.274221 20 1 0 0.008066 -1.459595 2.381031 21 6 0 3.275214 0.381539 -1.568880 22 6 0 1.883019 1.947698 -2.426783 23 8 0 2.962306 1.739177 -1.569530 24 8 0 4.150107 -0.081664 -0.893317 25 8 0 1.390340 3.026419 -2.598308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.865147 2.858115 0.000000 4 C 2.202016 2.871913 1.389991 0.000000 5 H 1.087447 2.146892 3.474122 2.664358 0.000000 6 H 1.086571 2.147923 3.324890 2.454592 1.825511 7 H 2.655178 3.528383 2.153016 1.087550 2.677265 8 H 2.469061 3.278722 2.131770 1.087253 3.084226 9 C 5.205733 4.125902 5.103467 5.872049 5.308753 10 H 5.260786 4.157347 5.694243 6.305533 5.314688 11 C 5.174303 4.362363 4.775099 5.498675 5.115716 12 H 5.175858 4.604389 5.061038 5.555548 4.891728 13 H 3.402933 3.248471 1.091049 2.129721 3.779035 14 H 2.127631 1.091299 3.262890 3.459372 2.436904 15 C 3.304796 2.870056 1.398076 2.434408 4.185822 16 H 4.185578 3.478747 2.153866 3.409429 5.024987 17 H 3.577103 3.326570 2.145278 2.738925 4.562448 18 C 2.451435 1.398604 2.862735 3.263645 3.420322 19 H 3.424291 2.155635 3.502001 4.174811 4.295718 20 H 2.755022 2.144017 3.286655 3.471281 3.821977 21 C 5.757450 4.549003 5.072342 6.109259 6.098185 22 C 5.714855 4.912775 4.506864 5.497562 5.817753 23 O 6.044774 5.011256 4.734639 5.900368 6.364289 24 O 6.275037 4.952941 5.666567 6.736064 6.750498 25 O 6.200342 5.602785 4.625554 5.597148 6.242977 6 7 8 9 10 6 H 0.000000 7 H 3.001217 0.000000 8 H 2.218112 1.827118 0.000000 9 C 6.197076 6.172647 6.736121 0.000000 10 H 6.215527 6.621585 7.095933 1.082234 0.000000 11 C 6.229844 5.595826 6.482763 1.340710 2.200386 12 H 6.260843 5.455693 6.575871 2.199243 2.735991 13 H 4.091756 2.467148 3.079275 4.513340 5.238525 14 H 3.080538 3.916188 4.096626 3.146992 3.152404 15 C 3.582801 3.416088 2.712456 5.154383 5.689896 16 H 4.567369 4.299235 3.781745 4.846686 5.483297 17 H 3.522493 3.799570 2.567225 6.111567 6.557128 18 C 2.774910 4.188214 3.451607 4.470654 4.592517 19 H 3.835557 5.074936 4.451000 3.990844 4.103020 20 H 2.637334 4.478661 3.310181 5.545515 5.623889 21 C 6.646617 6.579336 6.903797 1.491094 2.257452 22 C 6.703757 5.647190 6.487622 2.294042 3.361046 23 O 6.943964 6.282435 6.768467 2.329205 3.349795 24 O 7.052934 7.342687 7.405948 2.436741 2.825683 25 O 7.162623 5.598388 6.621068 3.459336 4.504009 11 12 13 14 15 11 C 0.000000 12 H 1.082139 0.000000 13 H 3.975831 4.240461 0.000000 14 H 3.387442 3.606795 3.292319 0.000000 15 C 5.155910 5.675637 2.134540 3.423361 0.000000 16 H 4.928155 5.615330 2.454657 3.803177 1.086853 17 H 6.196636 6.700488 3.083779 4.106695 1.086356 18 C 4.901428 5.398414 3.434048 2.129532 2.190988 19 H 4.652420 5.324585 3.865510 2.451832 2.638742 20 H 5.982308 6.455522 4.089354 3.080888 2.456775 21 C 2.292430 3.359218 4.523571 3.803280 4.816981 22 C 1.490966 2.257289 3.578558 4.142138 4.826427 23 O 2.328443 3.349374 3.996404 4.347042 4.641629 24 O 3.457844 4.502072 5.288491 4.352112 5.125501 25 O 2.437110 2.826376 3.578060 4.930040 5.146418 16 17 18 19 20 16 H 0.000000 17 H 1.826930 0.000000 18 C 2.639007 2.457814 0.000000 19 H 2.639566 3.015681 1.086997 0.000000 20 H 3.046049 2.217781 1.086459 1.825879 0.000000 21 C 4.220677 5.746711 4.439172 3.725088 5.446635 22 C 4.383594 5.905090 5.155815 4.856206 6.183864 23 O 3.951311 5.650686 4.897727 4.342981 5.879338 24 O 4.430482 5.916373 4.564390 3.642675 5.456790 25 O 4.736946 6.221464 5.874430 5.705598 6.843159 21 22 23 24 25 21 C 0.000000 22 C 2.264301 0.000000 23 O 1.393231 1.393996 0.000000 24 O 1.198490 3.407274 2.276752 0.000000 25 O 3.407032 1.198245 2.277379 4.492604 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.109453 -0.334839 -1.409731 2 6 0 -2.031825 -1.075718 -0.924353 3 6 0 -2.171445 1.165531 0.843733 4 6 0 -3.261832 1.348739 0.001375 5 1 0 -3.020614 0.163073 -2.372400 6 1 0 -4.121755 -0.637563 -1.156276 7 1 0 -3.299615 2.206855 -0.665690 8 1 0 -4.235288 0.999152 0.336472 9 6 0 2.073373 -0.781746 -1.214180 10 1 0 1.971719 -1.601092 -1.913873 11 6 0 1.990100 0.541494 -1.413187 12 1 0 1.780572 1.098257 -2.317144 13 1 0 -1.244603 1.685051 0.595844 14 1 0 -1.064610 -0.922560 -1.405988 15 6 0 -2.087262 0.069000 1.706952 16 1 0 -1.189182 -0.080163 2.300628 17 1 0 -2.996684 -0.308961 2.165500 18 6 0 -2.023369 -1.650528 0.350643 19 1 0 -1.138834 -2.177636 0.698948 20 1 0 -2.957247 -2.024726 0.760813 21 6 0 2.368041 -1.012550 0.229171 22 6 0 2.233163 1.222264 -0.109173 23 8 0 2.470523 0.233364 0.844222 24 8 0 2.499113 -2.043141 0.826735 25 8 0 2.235264 2.391080 0.154752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0453653 0.4168055 0.3750785 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.1844606331 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.007471 -0.002169 0.000794 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832899928 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002036781 -0.000970012 -0.000495673 2 6 0.000632907 -0.001834422 0.002705501 3 6 0.002038443 0.001098648 0.003147986 4 6 -0.001739911 0.001493410 0.000416694 5 1 -0.000187749 -0.000442669 0.000227303 6 1 0.000344389 0.000778957 0.000393710 7 1 0.000655023 -0.000726229 -0.000516839 8 1 -0.000349656 -0.000025585 -0.000331412 9 6 -0.002081489 0.004217107 -0.002636511 10 1 -0.000966907 -0.000041320 0.000230876 11 6 0.002919000 -0.003463148 0.002052576 12 1 0.000335323 -0.000413763 -0.000359178 13 1 0.000071933 -0.000430960 -0.000255227 14 1 -0.000308985 0.001923370 0.000006113 15 6 -0.000501638 -0.000674361 -0.003154318 16 1 -0.000130706 0.000681943 0.000276684 17 1 -0.000156052 -0.000278841 -0.000054202 18 6 -0.002339883 -0.000054837 -0.002494304 19 1 0.000162128 -0.000273352 -0.000161958 20 1 -0.000073429 -0.000072695 0.000149235 21 6 0.000428398 -0.000474755 0.000206832 22 6 -0.000432620 -0.000253373 0.000470471 23 8 -0.000428598 0.000169918 0.000602795 24 8 -0.000449960 0.000566232 -0.000509365 25 8 0.000523258 -0.000499263 0.000082211 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217107 RMS 0.001290912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005013579 RMS 0.000584525 Search for a saddle point. Step number 97 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01965 -0.00140 0.00353 0.00447 0.00784 Eigenvalues --- 0.01125 0.01238 0.01395 0.01647 0.01965 Eigenvalues --- 0.02340 0.02801 0.03111 0.03293 0.03403 Eigenvalues --- 0.03856 0.04158 0.04319 0.04614 0.04747 Eigenvalues --- 0.05089 0.05192 0.05377 0.05480 0.05655 Eigenvalues --- 0.05869 0.06232 0.06299 0.06786 0.06954 Eigenvalues --- 0.07056 0.07451 0.08013 0.09403 0.10077 Eigenvalues --- 0.10274 0.10814 0.10887 0.13848 0.14525 Eigenvalues --- 0.15834 0.17461 0.17907 0.21060 0.21470 Eigenvalues --- 0.23762 0.25536 0.27967 0.28128 0.28221 Eigenvalues --- 0.28266 0.28478 0.28878 0.29031 0.29189 Eigenvalues --- 0.29308 0.29372 0.29375 0.30244 0.30715 Eigenvalues --- 0.32065 0.34325 0.38204 0.42085 0.42578 Eigenvalues --- 0.43971 0.68458 0.80511 4.53955 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 R9 1 -0.49727 0.22543 0.22003 0.21195 -0.19895 D4 D19 D21 D42 D33 1 0.18250 -0.16097 -0.16019 0.15769 -0.15611 RFO step: Lambda0=8.482088467D-07 Lambda=-1.44908144D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04160481 RMS(Int)= 0.00362622 Iteration 2 RMS(Cart)= 0.00598915 RMS(Int)= 0.00020796 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00020792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63600 -0.00169 0.00000 -0.00618 -0.00619 2.62981 R2 4.16121 0.00067 0.00000 0.03697 0.03692 4.19812 R3 2.05498 -0.00005 0.00000 -0.00016 -0.00016 2.05482 R4 2.05332 -0.00009 0.00000 -0.00033 -0.00033 2.05299 R5 7.79683 0.00004 0.00000 -0.13676 -0.13672 7.66010 R6 2.06226 0.00004 0.00000 0.00007 0.00007 2.06232 R7 2.64298 -0.00329 0.00000 -0.01410 -0.01410 2.62888 R8 2.62670 0.00080 0.00000 0.00479 0.00477 2.63148 R9 9.02363 -0.00024 0.00000 -0.24863 -0.24866 8.77497 R10 2.06178 0.00003 0.00000 0.00033 0.00033 2.06212 R11 2.64198 -0.00237 0.00000 -0.01373 -0.01373 2.62825 R12 2.05517 -0.00031 0.00000 -0.00177 -0.00177 2.05340 R13 2.05461 -0.00015 0.00000 -0.00090 -0.00090 2.05371 R14 2.04513 -0.00005 0.00000 0.00022 0.00022 2.04534 R15 2.53357 -0.00501 0.00000 0.00073 0.00101 2.53458 R16 2.81776 0.00019 0.00000 -0.00068 -0.00065 2.81711 R17 2.04495 0.00002 0.00000 0.00014 0.00014 2.04508 R18 2.81752 0.00001 0.00000 -0.00167 -0.00160 2.81592 R19 2.05385 0.00013 0.00000 0.00108 0.00108 2.05493 R20 2.05292 0.00006 0.00000 0.00146 0.00146 2.05438 R21 4.14037 0.00027 0.00000 0.01594 0.01594 4.15631 R22 2.05413 0.00018 0.00000 0.00070 0.00070 2.05483 R23 2.05311 0.00018 0.00000 0.00143 0.00143 2.05453 R24 2.63283 -0.00062 0.00000 0.00019 0.00004 2.63287 R25 2.26482 -0.00083 0.00000 -0.00017 -0.00017 2.26465 R26 2.63427 -0.00072 0.00000 -0.00035 -0.00048 2.63379 R27 2.26436 -0.00068 0.00000 -0.00081 -0.00081 2.26355 A1 1.80962 0.00036 0.00000 -0.00360 -0.00371 1.80591 A2 2.08072 -0.00009 0.00000 0.00069 0.00068 2.08140 A3 2.08357 0.00004 0.00000 0.00275 0.00275 2.08632 A4 1.79556 -0.00016 0.00000 -0.00386 -0.00395 1.79161 A5 1.56986 -0.00030 0.00000 -0.00376 -0.00356 1.56630 A6 1.99344 0.00010 0.00000 0.00257 0.00252 1.99596 A7 2.35517 -0.00003 0.00000 -0.03297 -0.03250 2.32267 A8 2.04496 -0.00011 0.00000 -0.00221 -0.00258 2.04238 A9 2.14143 0.00030 0.00000 -0.00142 -0.00133 2.14011 A10 0.39538 -0.00002 0.00000 -0.02076 -0.01979 0.37559 A11 1.65821 -0.00031 0.00000 0.02728 0.02677 1.68499 A12 2.04278 -0.00028 0.00000 0.00232 0.00246 2.04524 A13 1.99814 0.00023 0.00000 -0.01027 -0.01056 1.98759 A14 2.05550 0.00002 0.00000 -0.00524 -0.00578 2.04972 A15 2.12326 0.00027 0.00000 0.00405 0.00427 2.12753 A16 0.66729 0.00009 0.00000 -0.02644 -0.02605 0.64123 A17 1.70808 -0.00080 0.00000 0.03023 0.02988 1.73796 A18 2.05172 -0.00044 0.00000 0.00227 0.00258 2.05430 A19 1.80626 -0.00065 0.00000 -0.00720 -0.00737 1.79889 A20 1.78504 -0.00002 0.00000 -0.00705 -0.00718 1.77786 A21 1.58443 0.00010 0.00000 -0.00436 -0.00404 1.58039 A22 2.09782 0.00023 0.00000 0.00400 0.00398 2.10179 A23 2.06371 0.00015 0.00000 0.00317 0.00311 2.06682 A24 1.99505 -0.00006 0.00000 0.00269 0.00260 1.99765 A25 1.46863 -0.00009 0.00000 -0.02379 -0.02350 1.44513 A26 1.58975 0.00026 0.00000 0.01518 0.01509 1.60483 A27 1.68867 -0.00050 0.00000 0.01506 0.01476 1.70343 A28 2.27237 -0.00044 0.00000 -0.00324 -0.00315 2.26922 A29 2.12610 -0.00006 0.00000 0.00236 0.00232 2.12842 A30 1.88465 0.00051 0.00000 0.00085 0.00080 1.88545 A31 1.68399 0.00028 0.00000 0.01225 0.01206 1.69605 A32 1.73031 0.00026 0.00000 -0.02599 -0.02617 1.70413 A33 1.23346 -0.00065 0.00000 0.02256 0.02294 1.25641 A34 2.27027 -0.00034 0.00000 -0.00140 -0.00130 2.26897 A35 1.88672 0.00028 0.00000 -0.00070 -0.00088 1.88584 A36 2.12615 0.00006 0.00000 0.00212 0.00220 2.12836 A37 2.08824 -0.00018 0.00000 -0.00031 -0.00029 2.08795 A38 2.07497 -0.00003 0.00000 0.00134 0.00135 2.07632 A39 1.80810 0.00013 0.00000 0.00052 0.00039 1.80849 A40 1.99700 0.00008 0.00000 -0.00221 -0.00222 1.99478 A41 1.77862 0.00031 0.00000 0.00322 0.00314 1.78177 A42 1.58345 -0.00018 0.00000 -0.00164 -0.00145 1.58200 A43 1.81481 0.00017 0.00000 -0.00102 -0.00118 1.81363 A44 2.09016 -0.00014 0.00000 0.00405 0.00408 2.09423 A45 2.07204 -0.00001 0.00000 -0.00156 -0.00155 2.07049 A46 1.77823 -0.00009 0.00000 -0.00548 -0.00557 1.77266 A47 1.58233 0.00012 0.00000 0.00509 0.00532 1.58765 A48 1.99487 0.00005 0.00000 -0.00186 -0.00188 1.99299 A49 1.87909 0.00006 0.00000 -0.00095 -0.00084 1.87826 A50 2.26185 0.00024 0.00000 0.00157 0.00152 2.26337 A51 2.14222 -0.00030 0.00000 -0.00065 -0.00070 2.14152 A52 1.87761 0.00030 0.00000 0.00055 0.00072 1.87833 A53 2.26310 0.00007 0.00000 0.00023 0.00014 2.26324 A54 2.14246 -0.00037 0.00000 -0.00078 -0.00087 2.14160 A55 1.89646 -0.00114 0.00000 0.00034 0.00029 1.89675 D1 -1.41354 0.00026 0.00000 0.01878 0.01873 -1.39481 D2 -1.72040 0.00043 0.00000 0.01672 0.01727 -1.70313 D3 1.06338 0.00007 0.00000 0.01298 0.01316 1.07654 D4 0.56767 0.00027 0.00000 0.01172 0.01147 0.57914 D5 0.26080 0.00044 0.00000 0.00966 0.01001 0.27082 D6 3.04458 0.00008 0.00000 0.00592 0.00591 3.05049 D7 -3.12072 0.00039 0.00000 0.02454 0.02433 -3.09640 D8 2.85560 0.00056 0.00000 0.02248 0.02287 2.87846 D9 -0.64381 0.00020 0.00000 0.01874 0.01876 -0.62505 D10 0.07585 -0.00018 0.00000 -0.01145 -0.01146 0.06439 D11 2.26726 -0.00022 0.00000 -0.01331 -0.01339 2.25388 D12 -2.00697 -0.00027 0.00000 -0.01243 -0.01250 -2.01946 D13 -2.10267 -0.00017 0.00000 -0.00886 -0.00880 -2.11146 D14 0.08875 -0.00021 0.00000 -0.01072 -0.01072 0.07802 D15 2.09770 -0.00025 0.00000 -0.00984 -0.00983 2.08787 D16 2.17568 -0.00017 0.00000 -0.01015 -0.01011 2.16557 D17 -1.91609 -0.00021 0.00000 -0.01201 -0.01203 -1.92813 D18 0.09286 -0.00026 0.00000 -0.01114 -0.01114 0.08172 D19 -1.82433 0.00041 0.00000 0.04632 0.04623 -1.77811 D20 0.45008 -0.00006 0.00000 0.04274 0.04258 0.49266 D21 2.33942 0.00045 0.00000 0.04648 0.04655 2.38597 D22 -1.05208 -0.00003 0.00000 0.10221 0.10255 -0.94953 D23 1.22233 -0.00050 0.00000 0.09863 0.09890 1.32124 D24 3.11168 0.00002 0.00000 0.10237 0.10288 -3.06863 D25 1.86536 0.00043 0.00000 0.05286 0.05276 1.91812 D26 -2.14342 -0.00004 0.00000 0.04928 0.04911 -2.09430 D27 -0.25407 0.00047 0.00000 0.05301 0.05309 -0.20099 D28 -1.12179 -0.00011 0.00000 -0.00944 -0.00961 -1.13140 D29 -3.08976 -0.00005 0.00000 -0.00386 -0.00381 -3.09357 D30 0.59955 0.00013 0.00000 -0.00452 -0.00451 0.59504 D31 1.56613 -0.00024 0.00000 -0.03026 -0.03020 1.53593 D32 -0.40184 -0.00017 0.00000 -0.02468 -0.02440 -0.42625 D33 -2.99572 0.00001 0.00000 -0.02534 -0.02510 -3.02082 D34 1.66240 -0.00044 0.00000 -0.01404 -0.01468 1.64772 D35 -0.30557 -0.00038 0.00000 -0.00846 -0.00888 -0.31445 D36 -2.89944 -0.00020 0.00000 -0.00912 -0.00958 -2.90902 D37 0.88593 -0.00014 0.00000 0.04165 0.04102 0.92695 D38 -1.08830 0.00025 0.00000 0.05382 0.05349 -1.03481 D39 2.60201 -0.00035 0.00000 0.03337 0.03298 2.63499 D40 1.63008 0.00002 0.00000 0.00822 0.00804 1.63812 D41 -0.34416 0.00042 0.00000 0.02039 0.02052 -0.32364 D42 -2.93702 -0.00018 0.00000 -0.00006 0.00000 -2.93703 D43 -1.15995 0.00059 0.00000 0.00436 0.00414 -1.15581 D44 -3.13419 0.00098 0.00000 0.01652 0.01662 -3.11757 D45 0.55613 0.00038 0.00000 -0.00392 -0.00390 0.55223 D46 -1.81878 -0.00003 0.00000 0.01127 0.01135 -1.80744 D47 0.49242 -0.00021 0.00000 0.00591 0.00594 0.49836 D48 2.59781 -0.00022 0.00000 0.01581 0.01557 2.61338 D49 2.64169 0.00019 0.00000 0.01130 0.01121 2.65290 D50 -1.33030 0.00001 0.00000 0.00595 0.00581 -1.32449 D51 0.77509 0.00000 0.00000 0.01584 0.01544 0.79053 D52 0.45309 -0.00014 0.00000 0.03201 0.03211 0.48519 D53 2.76428 -0.00033 0.00000 0.02665 0.02670 2.79099 D54 -1.41351 -0.00034 0.00000 0.03655 0.03633 -1.37718 D55 3.06687 0.00012 0.00000 0.00905 0.00905 3.07591 D56 -0.61547 -0.00013 0.00000 0.00600 0.00603 -0.60944 D57 1.10420 -0.00028 0.00000 0.00479 0.00497 1.10917 D58 0.88141 0.00035 0.00000 -0.00559 -0.00562 0.87579 D59 -2.80093 0.00009 0.00000 -0.00864 -0.00864 -2.80956 D60 -1.08126 -0.00005 0.00000 -0.00984 -0.00969 -1.09096 D61 0.27611 0.00059 0.00000 0.00664 0.00674 0.28285 D62 2.87696 0.00034 0.00000 0.00358 0.00372 2.88069 D63 -1.68656 0.00019 0.00000 0.00238 0.00267 -1.68389 D64 0.45313 0.00004 0.00000 -0.00717 -0.00779 0.44534 D65 -1.42715 -0.00045 0.00000 0.01755 0.01730 -1.40986 D66 1.70527 -0.00056 0.00000 0.02032 0.02000 1.72528 D67 1.90613 0.00018 0.00000 -0.02524 -0.02556 1.88057 D68 0.02584 -0.00031 0.00000 -0.00052 -0.00047 0.02537 D69 -3.12492 -0.00042 0.00000 0.00225 0.00223 -3.12268 D70 -1.24785 0.00045 0.00000 -0.02809 -0.02842 -1.27626 D71 -3.12813 -0.00003 0.00000 -0.00338 -0.00333 -3.13146 D72 0.00429 -0.00014 0.00000 -0.00061 -0.00062 0.00367 D73 -1.64506 0.00006 0.00000 -0.01822 -0.01810 -1.66316 D74 1.48912 -0.00013 0.00000 -0.02117 -0.02106 1.46806 D75 3.11473 0.00048 0.00000 0.00038 0.00035 3.11508 D76 -0.03427 0.00029 0.00000 -0.00257 -0.00260 -0.03687 D77 -0.01573 0.00024 0.00000 0.00299 0.00298 -0.01276 D78 3.11845 0.00005 0.00000 0.00005 0.00002 3.11847 D79 1.59059 0.00001 0.00000 0.01914 0.01899 1.60959 D80 -1.54493 -0.00001 0.00000 0.02071 0.02058 -1.52434 D81 0.00851 0.00000 0.00000 -0.00196 -0.00192 0.00659 D82 -3.12701 -0.00002 0.00000 -0.00039 -0.00033 -3.12734 D83 -3.14134 -0.00010 0.00000 0.00052 0.00050 -3.14083 D84 0.00633 -0.00012 0.00000 0.00209 0.00210 0.00842 D85 0.04145 0.00006 0.00000 -0.00102 -0.00101 0.04044 D86 2.22495 -0.00007 0.00000 0.00059 0.00053 2.22548 D87 -2.05075 0.00001 0.00000 -0.00072 -0.00077 -2.05152 D88 -2.13721 0.00006 0.00000 -0.00231 -0.00224 -2.13946 D89 0.04629 -0.00006 0.00000 -0.00070 -0.00071 0.04558 D90 2.05378 0.00001 0.00000 -0.00202 -0.00201 2.05177 D91 2.13598 -0.00001 0.00000 -0.00001 0.00004 2.13602 D92 -1.96370 -0.00013 0.00000 0.00159 0.00158 -1.96213 D93 0.04378 -0.00006 0.00000 0.00028 0.00028 0.04406 D94 0.02105 -0.00026 0.00000 -0.00422 -0.00418 0.01686 D95 -3.11376 -0.00009 0.00000 -0.00154 -0.00149 -3.11525 D96 -0.01849 0.00016 0.00000 0.00384 0.00380 -0.01469 D97 3.11754 0.00019 0.00000 0.00241 0.00235 3.11989 Item Value Threshold Converged? Maximum Force 0.005014 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.204971 0.001800 NO RMS Displacement 0.044928 0.001200 NO Predicted change in Energy=-2.915697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828015 -1.362257 0.360649 2 6 0 -0.438236 -1.412076 0.308950 3 6 0 -0.983921 1.328062 0.929073 4 6 0 -2.250173 0.749042 0.907909 5 1 0 -2.398785 -1.489347 -0.556099 6 1 0 -2.342764 -1.692758 1.258458 7 1 0 -2.973806 1.035926 0.149769 8 1 0 -2.688100 0.428395 1.849443 9 6 0 2.270008 -0.292802 -2.491750 10 1 0 2.293145 -1.355145 -2.697595 11 6 0 1.453927 0.660024 -2.966162 12 1 0 0.617180 0.583054 -3.648152 13 1 0 -0.640394 1.819496 0.017342 14 1 0 0.025022 -1.317296 -0.674624 15 6 0 -0.024675 0.963445 1.867823 16 1 0 0.972261 1.394257 1.812983 17 1 0 -0.344658 0.703067 2.873638 18 6 0 0.363113 -1.153942 1.416421 19 1 0 1.445932 -1.160959 1.317302 20 1 0 0.003816 -1.448341 2.399409 21 6 0 3.248851 0.354026 -1.572065 22 6 0 1.873957 1.962865 -2.377402 23 8 0 2.970394 1.719024 -1.552245 24 8 0 4.130961 -0.136230 -0.925775 25 8 0 1.406734 3.055639 -2.526789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391633 0.000000 3 C 2.876354 2.861937 0.000000 4 C 2.221551 2.883106 1.392518 0.000000 5 H 1.087363 2.144303 3.485020 2.678766 0.000000 6 H 1.086397 2.146527 3.328709 2.468572 1.826782 7 H 2.666194 3.528055 2.156920 1.086612 2.684381 8 H 2.482476 3.289733 2.135581 1.086775 3.089995 9 C 5.106242 4.053551 4.991722 5.751100 5.193851 10 H 5.131946 4.062388 5.575974 6.170008 5.159285 11 C 5.091997 4.312799 4.643515 5.360663 5.027085 12 H 5.082687 4.555558 4.906073 5.385811 4.790791 13 H 3.413481 3.250994 1.091225 2.128466 3.790674 14 H 2.123101 1.091333 3.253879 3.456975 2.432795 15 C 3.306433 2.871275 1.390809 2.433155 4.186644 16 H 4.189175 3.482402 2.147632 3.408744 5.029082 17 H 3.575056 3.325690 2.140236 2.738100 4.559519 18 C 2.441126 1.391145 2.865720 3.272491 3.410486 19 H 3.416788 2.151725 3.500019 4.180538 4.289443 20 H 2.742181 2.136994 3.293315 3.483321 3.809095 21 C 5.696980 4.500216 5.012065 6.045293 6.027105 22 C 5.679609 4.894175 4.416245 5.410645 5.787161 23 O 6.014831 4.988646 4.684698 5.852140 6.333564 24 O 6.218314 4.902029 5.634415 6.698132 6.678710 25 O 6.190210 5.604088 4.543428 5.521821 6.246798 6 7 8 9 10 6 H 0.000000 7 H 3.012163 0.000000 8 H 2.228859 1.827462 0.000000 9 C 6.107504 6.020027 6.629398 0.000000 10 H 6.103769 6.447129 6.976344 1.082349 0.000000 11 C 6.147997 5.427260 6.356107 1.341243 2.199391 12 H 6.165665 5.246378 6.416569 2.199143 2.732953 13 H 4.095652 2.465021 3.079749 4.384950 5.104398 14 H 3.079641 3.900032 4.096264 3.064555 3.039445 15 C 3.577749 3.413846 2.716698 5.084250 5.620604 16 H 4.563612 4.297223 3.785823 4.802192 5.445114 17 H 3.513007 3.800353 2.572186 6.051085 6.498683 18 C 2.763521 4.187477 3.464274 4.433013 4.548696 19 H 3.826290 5.071837 4.460879 3.992703 4.107905 20 H 2.620677 4.483157 3.327312 5.513106 5.588306 21 C 6.592977 6.492393 6.852710 1.490752 2.258641 22 C 6.660616 5.544963 6.405715 2.293026 3.359677 23 O 6.911582 6.220691 6.727240 2.328230 3.349778 24 O 7.007337 7.280691 7.383781 2.437199 2.828899 25 O 7.136814 5.516551 6.543813 3.458110 4.502212 11 12 13 14 15 11 C 0.000000 12 H 1.082211 0.000000 13 H 3.825160 4.067694 0.000000 14 H 3.347045 3.578247 3.280405 0.000000 15 C 5.064162 5.566207 2.129839 3.415887 0.000000 16 H 4.859149 5.532462 2.450675 3.799733 1.087422 17 H 6.110649 6.593428 3.080958 4.099841 1.087130 18 C 4.866968 5.360187 3.435954 2.124490 2.199425 19 H 4.654472 5.327678 3.863388 2.451774 2.641752 20 H 5.944525 6.409039 4.094876 3.076898 2.469840 21 C 2.293227 3.359804 4.449724 3.740560 4.787504 22 C 1.490120 2.257913 3.475243 4.132489 4.756635 23 O 2.328157 3.349757 3.938463 4.320263 4.608492 24 O 3.458860 4.502818 5.242153 4.279804 5.126674 25 O 2.436030 2.827459 3.491617 4.945927 5.073344 16 17 18 19 20 16 H 0.000000 17 H 1.826748 0.000000 18 C 2.649838 2.464327 0.000000 19 H 2.645599 3.017116 1.087369 0.000000 20 H 3.059763 2.230445 1.087213 1.825717 0.000000 21 C 4.209928 5.727077 4.419558 3.727484 5.436119 22 C 4.323852 5.838045 5.137142 4.857193 6.160494 23 O 3.927183 5.622293 4.885164 4.341957 5.869273 24 O 4.452031 5.930525 4.551735 3.645661 5.460020 25 O 4.667181 6.145453 5.861622 5.705986 6.820663 21 22 23 24 25 21 C 0.000000 22 C 2.264346 0.000000 23 O 1.393252 1.393742 0.000000 24 O 1.198399 3.406976 2.276258 0.000000 25 O 3.406406 1.197818 2.276248 4.491401 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.087193 -0.397348 -1.384403 2 6 0 -2.022352 -1.127155 -0.864655 3 6 0 -2.110385 1.199621 0.799390 4 6 0 -3.198451 1.376407 -0.051471 5 1 0 -2.992949 0.051254 -2.370421 6 1 0 -4.103825 -0.662631 -1.108100 7 1 0 -3.209915 2.193604 -0.767560 8 1 0 -4.181274 1.067683 0.294692 9 6 0 2.001453 -0.786391 -1.216998 10 1 0 1.872764 -1.602922 -1.915709 11 6 0 1.918113 0.537807 -1.413173 12 1 0 1.682464 1.094629 -2.310726 13 1 0 -1.173138 1.686500 0.525002 14 1 0 -1.052572 -1.002870 -1.349514 15 6 0 -2.050993 0.148080 1.707732 16 1 0 -1.157347 0.009014 2.311507 17 1 0 -2.968665 -0.189818 2.182656 18 6 0 -2.025332 -1.640689 0.428232 19 1 0 -1.151864 -2.166582 0.806202 20 1 0 -2.967425 -1.979790 0.851909 21 6 0 2.345205 -1.019972 0.214650 22 6 0 2.209390 1.215612 -0.118493 23 8 0 2.471800 0.225329 0.826492 24 8 0 2.491957 -2.050765 0.808022 25 8 0 2.227121 2.383698 0.146136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0443880 0.4265854 0.3811143 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.6895533554 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010082 -0.002917 0.001886 Ang= 1.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832953643 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.000661101 -0.000672708 -0.000846917 2 6 -0.001063640 -0.001452847 -0.001822257 3 6 -0.004526047 0.001191440 -0.001717655 4 6 0.001012673 0.001107533 0.000349743 5 1 -0.000429947 -0.000279328 0.000346791 6 1 0.000296715 0.000617680 0.000412790 7 1 0.000370228 -0.000050305 -0.000604385 8 1 -0.000341909 -0.000219373 -0.000119414 9 6 -0.002434892 0.004258958 -0.003312005 10 1 -0.000794814 0.000018487 0.000449800 11 6 0.003510960 -0.004283451 0.001990358 12 1 0.000296146 -0.000300349 -0.000231090 13 1 0.000261648 -0.000303880 -0.000129299 14 1 -0.000162897 0.001281442 0.000018323 15 6 0.003558860 -0.001581469 0.001821408 16 1 -0.000273053 0.000159262 0.000177440 17 1 -0.000020840 -0.000428505 -0.000486686 18 6 0.002046098 0.000474874 0.002859110 19 1 -0.000082065 -0.000197269 -0.000274761 20 1 0.000055143 0.000495976 -0.000023534 21 6 0.000045105 -0.000286060 0.000612949 22 6 -0.000322009 -0.000465085 0.000816524 23 8 -0.000081120 0.000177938 0.000453964 24 8 -0.000319337 0.000381399 -0.000608444 25 8 0.000060094 0.000355639 -0.000132753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526047 RMS 0.001386320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005429026 RMS 0.000616566 Search for a saddle point. Step number 98 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01978 -0.00028 0.00353 0.00459 0.00783 Eigenvalues --- 0.01122 0.01234 0.01392 0.01650 0.01961 Eigenvalues --- 0.02332 0.02806 0.03103 0.03296 0.03398 Eigenvalues --- 0.03852 0.04149 0.04319 0.04607 0.04742 Eigenvalues --- 0.05078 0.05182 0.05375 0.05482 0.05658 Eigenvalues --- 0.05865 0.06248 0.06298 0.06783 0.06961 Eigenvalues --- 0.07037 0.07433 0.08056 0.09394 0.10087 Eigenvalues --- 0.10272 0.10818 0.10900 0.13851 0.14542 Eigenvalues --- 0.15864 0.17447 0.17915 0.21075 0.21477 Eigenvalues --- 0.23768 0.25540 0.27987 0.28139 0.28241 Eigenvalues --- 0.28280 0.28509 0.28883 0.29039 0.29199 Eigenvalues --- 0.29309 0.29373 0.29377 0.30268 0.30883 Eigenvalues --- 0.32075 0.34321 0.38216 0.42159 0.42587 Eigenvalues --- 0.43999 0.68461 0.80515 4.54750 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D4 1 -0.50243 0.22619 0.21748 0.20376 0.17776 D19 D21 D20 D42 D33 1 -0.17054 -0.17038 -0.16278 0.15752 -0.15035 RFO step: Lambda0=3.495948837D-05 Lambda=-3.18192121D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04107645 RMS(Int)= 0.00345555 Iteration 2 RMS(Cart)= 0.00573373 RMS(Int)= 0.00016882 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00016878 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62981 0.00076 0.00000 0.00322 0.00318 2.63299 R2 4.19812 0.00020 0.00000 -0.01480 -0.01481 4.18331 R3 2.05482 -0.00004 0.00000 -0.00003 -0.00003 2.05478 R4 2.05299 0.00001 0.00000 0.00033 0.00033 2.05332 R5 7.66010 0.00004 0.00000 -0.15312 -0.15312 7.50698 R6 2.06232 0.00002 0.00000 0.00017 0.00017 2.06249 R7 2.62888 0.00301 0.00000 0.00938 0.00945 2.63833 R8 2.63148 -0.00116 0.00000 -0.00362 -0.00359 2.62788 R9 8.77497 -0.00007 0.00000 -0.24726 -0.24728 8.52769 R10 2.06212 0.00006 0.00000 -0.00024 -0.00024 2.06188 R11 2.62825 0.00377 0.00000 0.00850 0.00843 2.63668 R12 2.05340 0.00016 0.00000 0.00095 0.00095 2.05435 R13 2.05371 0.00010 0.00000 0.00057 0.00057 2.05428 R14 2.04534 -0.00012 0.00000 -0.00016 -0.00016 2.04518 R15 2.53458 -0.00543 0.00000 -0.00026 -0.00006 2.53452 R16 2.81711 0.00025 0.00000 0.00019 0.00017 2.81729 R17 2.04508 -0.00006 0.00000 0.00017 0.00017 2.04525 R18 2.81592 0.00043 0.00000 -0.00113 -0.00106 2.81486 R19 2.05493 -0.00019 0.00000 -0.00093 -0.00093 2.05400 R20 2.05438 -0.00034 0.00000 -0.00131 -0.00131 2.05307 R21 4.15631 -0.00067 0.00000 0.00554 0.00553 4.16184 R22 2.05483 -0.00006 0.00000 -0.00073 -0.00073 2.05410 R23 2.05453 -0.00017 0.00000 -0.00099 -0.00099 2.05355 R24 2.63287 -0.00044 0.00000 0.00118 0.00109 2.63396 R25 2.26465 -0.00072 0.00000 -0.00148 -0.00148 2.26317 R26 2.63379 -0.00048 0.00000 0.00087 0.00083 2.63462 R27 2.26355 0.00032 0.00000 0.00106 0.00106 2.26461 A1 1.80591 -0.00025 0.00000 0.00094 0.00079 1.80670 A2 2.08140 0.00025 0.00000 0.00284 0.00280 2.08421 A3 2.08632 -0.00005 0.00000 -0.00397 -0.00390 2.08242 A4 1.79161 -0.00013 0.00000 -0.00069 -0.00070 1.79091 A5 1.56630 0.00008 0.00000 0.00493 0.00507 1.57137 A6 1.99596 -0.00005 0.00000 -0.00173 -0.00176 1.99421 A7 2.32267 -0.00030 0.00000 -0.02805 -0.02782 2.29485 A8 2.04238 -0.00032 0.00000 -0.00092 -0.00132 2.04106 A9 2.14011 0.00061 0.00000 0.00059 0.00068 2.14078 A10 0.37559 -0.00001 0.00000 -0.01764 -0.01690 0.35869 A11 1.68499 -0.00034 0.00000 0.01916 0.01882 1.70381 A12 2.04524 -0.00034 0.00000 -0.00259 -0.00242 2.04282 A13 1.98759 0.00023 0.00000 -0.01586 -0.01576 1.97182 A14 2.04972 0.00004 0.00000 0.00061 0.00019 2.04991 A15 2.12753 0.00052 0.00000 0.00121 0.00138 2.12891 A16 0.64123 0.00012 0.00000 -0.01886 -0.01844 0.62280 A17 1.73796 -0.00082 0.00000 0.02411 0.02378 1.76174 A18 2.05430 -0.00063 0.00000 -0.00311 -0.00287 2.05142 A19 1.79889 0.00017 0.00000 0.00544 0.00536 1.80424 A20 1.77786 -0.00018 0.00000 -0.00205 -0.00217 1.77569 A21 1.58039 -0.00015 0.00000 0.00249 0.00268 1.58306 A22 2.10179 -0.00016 0.00000 -0.00350 -0.00341 2.09838 A23 2.06682 0.00016 0.00000 0.00084 0.00076 2.06758 A24 1.99765 0.00008 0.00000 -0.00020 -0.00022 1.99743 A25 1.44513 -0.00003 0.00000 -0.01282 -0.01256 1.43257 A26 1.60483 0.00022 0.00000 0.00698 0.00693 1.61176 A27 1.70343 -0.00058 0.00000 0.00532 0.00504 1.70847 A28 2.26922 -0.00038 0.00000 -0.00148 -0.00150 2.26772 A29 2.12842 -0.00009 0.00000 0.00152 0.00147 2.12988 A30 1.88545 0.00048 0.00000 -0.00001 0.00007 1.88552 A31 1.69605 0.00050 0.00000 0.01963 0.01950 1.71555 A32 1.70413 0.00009 0.00000 -0.02606 -0.02624 1.67789 A33 1.25641 -0.00066 0.00000 0.01566 0.01601 1.27241 A34 2.26897 -0.00045 0.00000 -0.00187 -0.00172 2.26725 A35 1.88584 0.00052 0.00000 0.00089 0.00069 1.88653 A36 2.12836 -0.00007 0.00000 0.00100 0.00105 2.12941 A37 2.08795 -0.00009 0.00000 0.00039 0.00041 2.08837 A38 2.07632 0.00007 0.00000 -0.00110 -0.00108 2.07524 A39 1.80849 0.00003 0.00000 -0.00032 -0.00052 1.80797 A40 1.99478 0.00006 0.00000 0.00204 0.00202 1.99680 A41 1.78177 0.00015 0.00000 0.00280 0.00278 1.78454 A42 1.58200 -0.00025 0.00000 -0.00523 -0.00505 1.57695 A43 1.81363 -0.00043 0.00000 -0.00312 -0.00312 1.81051 A44 2.09423 -0.00010 0.00000 -0.00226 -0.00224 2.09199 A45 2.07049 0.00018 0.00000 0.00124 0.00122 2.07171 A46 1.77266 0.00029 0.00000 0.00251 0.00237 1.77503 A47 1.58765 -0.00001 0.00000 -0.00257 -0.00242 1.58523 A48 1.99299 0.00002 0.00000 0.00293 0.00292 1.99591 A49 1.87826 0.00013 0.00000 -0.00058 -0.00057 1.87768 A50 2.26337 -0.00001 0.00000 -0.00010 -0.00010 2.26326 A51 2.14152 -0.00012 0.00000 0.00067 0.00066 2.14218 A52 1.87833 0.00004 0.00000 -0.00043 -0.00030 1.87803 A53 2.26324 0.00008 0.00000 0.00034 0.00028 2.26352 A54 2.14160 -0.00012 0.00000 0.00008 0.00002 2.14161 A55 1.89675 -0.00117 0.00000 0.00012 0.00010 1.89685 D1 -1.39481 0.00036 0.00000 0.01698 0.01686 -1.37795 D2 -1.70313 0.00048 0.00000 0.01588 0.01628 -1.68685 D3 1.07654 0.00024 0.00000 0.00619 0.00628 1.08282 D4 0.57914 0.00014 0.00000 0.01821 0.01796 0.59709 D5 0.27082 0.00026 0.00000 0.01710 0.01737 0.28819 D6 3.05049 0.00002 0.00000 0.00741 0.00737 3.05786 D7 -3.09640 0.00043 0.00000 0.01179 0.01158 -3.08481 D8 2.87846 0.00054 0.00000 0.01069 0.01100 2.88947 D9 -0.62505 0.00030 0.00000 0.00099 0.00100 -0.62405 D10 0.06439 -0.00003 0.00000 -0.00988 -0.01000 0.05439 D11 2.25388 -0.00022 0.00000 -0.01235 -0.01247 2.24141 D12 -2.01946 -0.00019 0.00000 -0.01219 -0.01230 -2.03177 D13 -2.11146 -0.00014 0.00000 -0.01316 -0.01317 -2.12463 D14 0.07802 -0.00032 0.00000 -0.01563 -0.01564 0.06239 D15 2.08787 -0.00029 0.00000 -0.01547 -0.01547 2.07240 D16 2.16557 -0.00010 0.00000 -0.01251 -0.01253 2.15304 D17 -1.92813 -0.00028 0.00000 -0.01498 -0.01501 -1.94313 D18 0.08172 -0.00025 0.00000 -0.01483 -0.01484 0.06688 D19 -1.77811 0.00026 0.00000 0.04082 0.04075 -1.73736 D20 0.49266 -0.00015 0.00000 0.03917 0.03903 0.53169 D21 2.38597 0.00032 0.00000 0.04065 0.04061 2.42658 D22 -0.94953 0.00006 0.00000 0.09388 0.09418 -0.85535 D23 1.32124 -0.00035 0.00000 0.09223 0.09246 1.41370 D24 -3.06863 0.00012 0.00000 0.09371 0.09404 -2.97460 D25 1.91812 0.00009 0.00000 0.05039 0.05021 1.96832 D26 -2.09430 -0.00032 0.00000 0.04874 0.04849 -2.04581 D27 -0.20099 0.00015 0.00000 0.05022 0.05007 -0.15092 D28 -1.13140 0.00009 0.00000 0.00482 0.00472 -1.12668 D29 -3.09357 0.00009 0.00000 0.00506 0.00513 -3.08844 D30 0.59504 -0.00012 0.00000 0.00034 0.00041 0.59545 D31 1.53593 -0.00011 0.00000 -0.01677 -0.01680 1.51913 D32 -0.42625 -0.00011 0.00000 -0.01652 -0.01639 -0.44263 D33 -3.02082 -0.00032 0.00000 -0.02125 -0.02111 -3.04193 D34 1.64772 -0.00015 0.00000 -0.00456 -0.00507 1.64265 D35 -0.31445 -0.00015 0.00000 -0.00432 -0.00466 -0.31912 D36 -2.90902 -0.00036 0.00000 -0.00904 -0.00939 -2.91841 D37 0.92695 -0.00027 0.00000 0.02787 0.02743 0.95438 D38 -1.03481 -0.00009 0.00000 0.02820 0.02794 -1.00687 D39 2.63499 -0.00029 0.00000 0.03421 0.03393 2.66892 D40 1.63812 -0.00006 0.00000 0.00215 0.00204 1.64016 D41 -0.32364 0.00011 0.00000 0.00249 0.00256 -0.32109 D42 -2.93703 -0.00009 0.00000 0.00849 0.00854 -2.92848 D43 -1.15581 0.00027 0.00000 0.00697 0.00684 -1.14898 D44 -3.11757 0.00045 0.00000 0.00730 0.00735 -3.11022 D45 0.55223 0.00025 0.00000 0.01331 0.01334 0.56557 D46 -1.80744 0.00006 0.00000 0.02502 0.02523 -1.78221 D47 0.49836 -0.00024 0.00000 0.02126 0.02133 0.51969 D48 2.61338 -0.00031 0.00000 0.02947 0.02939 2.64277 D49 2.65290 0.00026 0.00000 0.00599 0.00597 2.65887 D50 -1.32449 -0.00004 0.00000 0.00223 0.00207 -1.32242 D51 0.79053 -0.00011 0.00000 0.01045 0.01014 0.80067 D52 0.48519 0.00024 0.00000 0.03460 0.03469 0.51988 D53 2.79099 -0.00006 0.00000 0.03084 0.03079 2.82178 D54 -1.37718 -0.00013 0.00000 0.03905 0.03886 -1.33832 D55 3.07591 0.00003 0.00000 0.00261 0.00261 3.07853 D56 -0.60944 0.00013 0.00000 0.00590 0.00595 -0.60349 D57 1.10917 -0.00013 0.00000 -0.00087 -0.00071 1.10846 D58 0.87579 0.00012 0.00000 0.00171 0.00163 0.87742 D59 -2.80956 0.00021 0.00000 0.00500 0.00496 -2.80460 D60 -1.09096 -0.00005 0.00000 -0.00177 -0.00169 -1.09265 D61 0.28285 0.00024 0.00000 0.00673 0.00683 0.28968 D62 2.88069 0.00034 0.00000 0.01002 0.01016 2.89085 D63 -1.68389 0.00008 0.00000 0.00325 0.00351 -1.68038 D64 0.44534 -0.00006 0.00000 -0.00974 -0.01034 0.43500 D65 -1.40986 -0.00047 0.00000 0.00848 0.00822 -1.40163 D66 1.72528 -0.00059 0.00000 0.01270 0.01241 1.73768 D67 1.88057 0.00011 0.00000 -0.02052 -0.02081 1.85976 D68 0.02537 -0.00030 0.00000 -0.00229 -0.00225 0.02312 D69 -3.12268 -0.00041 0.00000 0.00193 0.00194 -3.12075 D70 -1.27626 0.00044 0.00000 -0.01768 -0.01798 -1.29425 D71 -3.13146 0.00002 0.00000 0.00054 0.00058 -3.13088 D72 0.00367 -0.00009 0.00000 0.00476 0.00476 0.00843 D73 -1.66316 0.00001 0.00000 -0.01278 -0.01266 -1.67583 D74 1.46806 -0.00002 0.00000 -0.01410 -0.01400 1.45406 D75 3.11508 0.00041 0.00000 -0.00104 -0.00105 3.11403 D76 -0.03687 0.00038 0.00000 -0.00236 -0.00239 -0.03926 D77 -0.01276 0.00013 0.00000 -0.00356 -0.00358 -0.01633 D78 3.11847 0.00009 0.00000 -0.00488 -0.00491 3.11356 D79 1.60959 0.00020 0.00000 0.02179 0.02172 1.63131 D80 -1.52434 0.00009 0.00000 0.02230 0.02224 -1.50210 D81 0.00659 0.00002 0.00000 -0.00443 -0.00441 0.00218 D82 -3.12734 -0.00009 0.00000 -0.00391 -0.00389 -3.13123 D83 -3.14083 -0.00008 0.00000 -0.00063 -0.00064 -3.14147 D84 0.00842 -0.00019 0.00000 -0.00012 -0.00012 0.00830 D85 0.04044 0.00001 0.00000 -0.00751 -0.00753 0.03291 D86 2.22548 -0.00015 0.00000 -0.01023 -0.01030 2.21519 D87 -2.05152 -0.00010 0.00000 -0.00754 -0.00760 -2.05911 D88 -2.13946 0.00004 0.00000 -0.00905 -0.00901 -2.14846 D89 0.04558 -0.00013 0.00000 -0.01177 -0.01177 0.03381 D90 2.05177 -0.00008 0.00000 -0.00908 -0.00907 2.04270 D91 2.13602 0.00001 0.00000 -0.01020 -0.01017 2.12585 D92 -1.96213 -0.00015 0.00000 -0.01292 -0.01294 -1.97506 D93 0.04406 -0.00010 0.00000 -0.01023 -0.01023 0.03382 D94 0.01686 -0.00013 0.00000 0.00070 0.00073 0.01759 D95 -3.11525 -0.00010 0.00000 0.00191 0.00196 -3.11330 D96 -0.01469 0.00007 0.00000 0.00211 0.00208 -0.01261 D97 3.11989 0.00017 0.00000 0.00164 0.00161 3.12149 Item Value Threshold Converged? Maximum Force 0.005429 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.189382 0.001800 NO RMS Displacement 0.044543 0.001200 NO Predicted change in Energy=-1.074525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792744 -1.371683 0.349424 2 6 0 -0.400681 -1.418872 0.313813 3 6 0 -0.965980 1.328097 0.884466 4 6 0 -2.226248 0.741500 0.846474 5 1 0 -2.355792 -1.519885 -0.568908 6 1 0 -2.313012 -1.690538 1.248474 7 1 0 -2.932525 1.012007 0.065570 8 1 0 -2.686124 0.440520 1.784380 9 6 0 2.200126 -0.293843 -2.470257 10 1 0 2.192928 -1.353072 -2.692236 11 6 0 1.392369 0.683067 -2.908453 12 1 0 0.536844 0.632403 -3.569425 13 1 0 -0.606250 1.806728 -0.027678 14 1 0 0.072364 -1.327321 -0.665496 15 6 0 -0.018188 0.981146 1.847842 16 1 0 0.975403 1.419945 1.807226 17 1 0 -0.355703 0.725941 2.848490 18 6 0 0.391319 -1.142025 1.429748 19 1 0 1.474470 -1.143840 1.338597 20 1 0 0.023839 -1.422819 2.413116 21 6 0 3.215713 0.317777 -1.566310 22 6 0 1.857782 1.968349 -2.316656 23 8 0 2.968856 1.688863 -1.522209 24 8 0 4.100191 -0.201282 -0.947792 25 8 0 1.412815 3.074006 -2.441691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.873782 2.862000 0.000000 4 C 2.213714 2.878129 1.390617 0.000000 5 H 1.087345 2.147524 3.486385 2.670946 0.000000 6 H 1.086572 2.145787 3.325530 2.466564 1.825878 7 H 2.657377 3.518669 2.153557 1.087113 2.673137 8 H 2.478166 3.292894 2.134604 1.087080 3.080628 9 C 5.005532 3.972522 4.889692 5.627204 5.086717 10 H 5.013744 3.970828 5.473589 6.036457 5.022669 11 C 4.998071 4.244547 4.512662 5.215101 4.937123 12 H 4.980032 4.490681 4.751801 5.210253 4.690713 13 H 3.413542 3.250133 1.091101 2.126792 3.797391 14 H 2.123831 1.091421 3.245271 3.442338 2.437694 15 C 3.306072 2.873957 1.395269 2.436328 4.190493 16 H 4.192972 3.490382 2.151486 3.410850 5.038400 17 H 3.565172 3.320667 2.142993 2.739936 4.552219 18 C 2.447443 1.396144 2.870731 3.277122 3.418190 19 H 3.421267 2.154534 3.503214 4.182344 4.295450 20 H 2.749803 2.141800 3.299099 3.493070 3.816351 21 C 5.622184 4.430476 4.951122 5.967915 5.950922 22 C 5.620510 4.846987 4.316334 5.309411 5.742526 23 O 5.961777 4.937891 4.626572 5.787681 6.289413 24 O 6.146486 4.830323 5.600201 6.643196 6.600149 25 O 6.150617 5.573825 4.446368 5.430966 6.230052 6 7 8 9 10 6 H 0.000000 7 H 3.014433 0.000000 8 H 2.228860 1.828009 0.000000 9 C 6.012331 5.871948 6.520480 0.000000 10 H 5.995546 6.282465 6.860190 1.082263 0.000000 11 C 6.053420 5.259062 6.222188 1.341209 2.198524 12 H 6.060518 5.039227 6.252005 2.198320 2.730235 13 H 4.095420 2.460048 3.078303 4.272510 4.991954 14 H 3.079809 3.877663 4.091016 2.975333 2.933450 15 C 3.572584 3.416257 2.722901 5.019212 5.563265 16 H 4.560809 4.297870 3.790327 4.768005 5.423758 17 H 3.497210 3.803485 2.577724 5.988429 6.443405 18 C 2.765344 4.189126 3.478630 4.381922 4.503454 19 H 3.827795 5.068519 4.474311 3.969438 4.099705 20 H 2.624678 4.492153 3.348319 5.464260 5.547471 21 C 6.520976 6.398892 6.787773 1.490843 2.259543 22 C 6.594931 5.434762 6.308711 2.293100 3.359349 23 O 6.855301 6.148616 6.668634 2.328275 3.350283 24 O 6.940506 7.208194 7.343755 2.436536 2.829727 25 O 7.085195 5.424037 6.449513 3.458770 4.502264 11 12 13 14 15 11 C 0.000000 12 H 1.082300 0.000000 13 H 3.681842 3.902521 0.000000 14 H 3.288606 3.533986 3.269494 0.000000 15 C 4.969996 5.456781 2.131895 3.413808 0.000000 16 H 4.791084 5.451691 2.453182 3.804905 1.086930 17 H 6.016643 6.480356 3.082729 4.092337 1.086436 18 C 4.811763 5.306741 3.437205 2.127467 2.202352 19 H 4.624043 5.303099 3.860306 2.452745 2.646304 20 H 5.884448 6.346488 4.096884 3.080475 2.469889 21 C 2.293331 3.359731 4.380841 3.660390 4.749169 22 C 1.489558 2.258109 3.367045 4.095789 4.672994 23 O 2.327791 3.349908 3.876712 4.268604 4.558567 24 O 3.458115 4.501714 5.198971 4.191782 5.116126 25 O 2.436160 2.828522 3.392650 4.931872 4.982762 16 17 18 19 20 16 H 0.000000 17 H 1.826941 0.000000 18 C 2.654681 2.461740 0.000000 19 H 2.653615 3.020826 1.086981 0.000000 20 H 3.058411 2.225033 1.086692 1.826677 0.000000 21 C 4.196964 5.693160 4.368592 3.688732 5.390136 22 C 4.252734 5.755156 5.085321 4.815966 6.101976 23 O 3.889898 5.575206 4.834426 4.294369 5.817428 24 O 4.470212 5.926760 4.504823 3.606993 5.422591 25 O 4.580453 6.052031 5.814329 5.664328 6.761645 21 22 23 24 25 21 C 0.000000 22 C 2.265256 0.000000 23 O 1.393829 1.394183 0.000000 24 O 1.197618 3.407269 2.276515 0.000000 25 O 3.407864 1.198377 2.277134 4.492354 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.054382 -0.446442 -1.358228 2 6 0 -1.993818 -1.167327 -0.813377 3 6 0 -2.056932 1.225372 0.755715 4 6 0 -3.136896 1.377864 -0.106977 5 1 0 -2.964233 -0.041167 -2.363189 6 1 0 -4.071342 -0.693580 -1.066077 7 1 0 -3.129868 2.162584 -0.859292 8 1 0 -4.127066 1.104983 0.249173 9 6 0 1.938250 -0.780171 -1.225548 10 1 0 1.793705 -1.590405 -1.928343 11 6 0 1.844077 0.545168 -1.408439 12 1 0 1.583356 1.106753 -2.296144 13 1 0 -1.112147 1.687590 0.465479 14 1 0 -1.022707 -1.062565 -1.300375 15 6 0 -2.011256 0.208376 1.709868 16 1 0 -1.123379 0.087667 2.325109 17 1 0 -2.935046 -0.104467 2.188497 18 6 0 -1.997029 -1.633552 0.502618 19 1 0 -1.124581 -2.148559 0.896485 20 1 0 -2.939624 -1.947952 0.942579 21 6 0 2.317920 -1.024132 0.195349 22 6 0 2.169987 1.214432 -0.118226 23 8 0 2.458176 0.217549 0.812857 24 8 0 2.479305 -2.058583 0.776859 25 8 0 2.194196 2.381234 0.153980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0444312 0.4392147 0.3896029 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 739.8778172692 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006997 -0.002476 0.000083 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832968969 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000752259 -0.000923049 -0.000082172 2 6 0.000243898 -0.000472029 0.001331540 3 6 0.000353546 0.000914719 0.000852663 4 6 -0.001048976 0.000492826 0.000269690 5 1 -0.000158116 -0.000100498 0.000165992 6 1 0.000218736 0.000549522 0.000322785 7 1 0.000376451 -0.000066204 -0.000196950 8 1 -0.000203519 -0.000325115 -0.000341111 9 6 -0.002550535 0.004522140 -0.003138785 10 1 -0.000671741 -0.000041700 0.000545722 11 6 0.003518429 -0.004536532 0.001320645 12 1 0.000296072 -0.000183914 -0.000169369 13 1 0.000269968 -0.000081515 -0.000123543 14 1 -0.000168529 0.000758890 0.000233547 15 6 0.000379625 -0.000931600 -0.001106834 16 1 -0.000008690 0.000174691 0.000069442 17 1 -0.000136354 -0.000160754 0.000005705 18 6 -0.001122839 0.000302408 -0.001203356 19 1 0.000123892 -0.000222075 -0.000200122 20 1 0.000029664 0.000149428 0.000113246 21 6 -0.001054654 0.000266526 -0.000140005 22 6 -0.000401807 0.000240641 0.001141140 23 8 -0.000105975 0.000180409 0.000291097 24 8 0.000661815 -0.000007556 0.000056118 25 8 0.000407378 -0.000499658 -0.000017086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004536532 RMS 0.001093514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005397607 RMS 0.000497620 Search for a saddle point. Step number 99 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01979 0.00004 0.00351 0.00461 0.00780 Eigenvalues --- 0.01121 0.01233 0.01393 0.01653 0.01959 Eigenvalues --- 0.02326 0.02808 0.03096 0.03297 0.03394 Eigenvalues --- 0.03850 0.04147 0.04318 0.04602 0.04733 Eigenvalues --- 0.05072 0.05171 0.05379 0.05480 0.05661 Eigenvalues --- 0.05863 0.06254 0.06301 0.06780 0.06967 Eigenvalues --- 0.07027 0.07423 0.08082 0.09390 0.10095 Eigenvalues --- 0.10279 0.10826 0.10917 0.13863 0.14567 Eigenvalues --- 0.15893 0.17475 0.17928 0.21083 0.21481 Eigenvalues --- 0.23776 0.25542 0.27999 0.28145 0.28249 Eigenvalues --- 0.28307 0.28527 0.28885 0.29044 0.29203 Eigenvalues --- 0.29310 0.29374 0.29378 0.30289 0.30972 Eigenvalues --- 0.32083 0.34329 0.38236 0.42191 0.42593 Eigenvalues --- 0.44016 0.68463 0.80520 4.55646 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D4 1 0.50266 -0.22630 -0.21844 -0.20447 -0.17683 D21 D19 D20 D42 D33 1 0.16870 0.16866 0.16045 -0.15722 0.15177 RFO step: Lambda0=6.274667873D-06 Lambda=-1.15435435D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.04339588 RMS(Int)= 0.00286513 Iteration 2 RMS(Cart)= 0.00475821 RMS(Int)= 0.00022287 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00022283 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00059 0.00000 0.00014 0.00006 2.63305 R2 4.18331 0.00017 0.00000 0.01220 0.01216 4.19547 R3 2.05478 -0.00005 0.00000 -0.00011 -0.00011 2.05468 R4 2.05332 0.00000 0.00000 -0.00002 -0.00002 2.05330 R5 7.50698 0.00029 0.00000 0.16414 0.16397 7.67095 R6 2.06249 -0.00022 0.00000 0.00019 0.00019 2.06267 R7 2.63833 -0.00162 0.00000 0.00019 0.00024 2.63857 R8 2.62788 0.00063 0.00000 -0.00112 -0.00106 2.62683 R9 8.52769 -0.00009 0.00000 0.23960 0.23976 8.76745 R10 2.06188 0.00016 0.00000 -0.00011 -0.00011 2.06178 R11 2.63668 -0.00047 0.00000 0.00098 0.00089 2.63757 R12 2.05435 -0.00012 0.00000 -0.00003 -0.00003 2.05432 R13 2.05428 -0.00012 0.00000 0.00004 0.00004 2.05432 R14 2.04518 -0.00007 0.00000 0.00001 0.00001 2.04519 R15 2.53452 -0.00540 0.00000 -0.00137 -0.00114 2.53338 R16 2.81729 0.00027 0.00000 0.00011 0.00010 2.81738 R17 2.04525 -0.00012 0.00000 -0.00005 -0.00005 2.04520 R18 2.81486 0.00057 0.00000 0.00030 0.00035 2.81521 R19 2.05400 0.00006 0.00000 -0.00012 -0.00012 2.05388 R20 2.05307 0.00008 0.00000 -0.00003 -0.00003 2.05303 R21 4.16184 -0.00046 0.00000 0.00891 0.00884 4.17069 R22 2.05410 0.00014 0.00000 -0.00009 -0.00009 2.05401 R23 2.05355 0.00005 0.00000 -0.00009 -0.00009 2.05346 R24 2.63396 -0.00066 0.00000 0.00006 -0.00001 2.63395 R25 2.26317 0.00052 0.00000 0.00013 0.00013 2.26330 R26 2.63462 -0.00083 0.00000 -0.00004 -0.00007 2.63456 R27 2.26461 -0.00061 0.00000 -0.00018 -0.00018 2.26443 A1 1.80670 0.00005 0.00000 -0.00110 -0.00134 1.80535 A2 2.08421 -0.00001 0.00000 0.00101 0.00100 2.08520 A3 2.08242 0.00005 0.00000 0.00046 0.00053 2.08295 A4 1.79091 -0.00016 0.00000 -0.00181 -0.00185 1.78905 A5 1.57137 -0.00009 0.00000 -0.00217 -0.00191 1.56946 A6 1.99421 0.00006 0.00000 0.00114 0.00110 1.99531 A7 2.29485 0.00001 0.00000 0.03583 0.03614 2.33100 A8 2.04106 -0.00010 0.00000 0.00343 0.00279 2.04385 A9 2.14078 0.00035 0.00000 0.00001 0.00023 2.14101 A10 0.35869 0.00009 0.00000 0.02205 0.02301 0.38170 A11 1.70381 -0.00038 0.00000 -0.02812 -0.02856 1.67525 A12 2.04282 -0.00028 0.00000 -0.00057 -0.00035 2.04247 A13 1.97182 0.00034 0.00000 0.01672 0.01678 1.98860 A14 2.04991 0.00019 0.00000 0.00207 0.00175 2.05166 A15 2.12891 0.00020 0.00000 -0.00079 -0.00055 2.12836 A16 0.62280 0.00015 0.00000 0.01302 0.01342 0.63622 A17 1.76174 -0.00075 0.00000 -0.02230 -0.02265 1.73910 A18 2.05142 -0.00045 0.00000 -0.00037 -0.00029 2.05114 A19 1.80424 -0.00038 0.00000 -0.00251 -0.00258 1.80166 A20 1.77569 0.00015 0.00000 0.00026 0.00009 1.77578 A21 1.58306 -0.00007 0.00000 -0.00219 -0.00195 1.58111 A22 2.09838 0.00000 0.00000 0.00048 0.00055 2.09893 A23 2.06758 0.00020 0.00000 0.00115 0.00109 2.06867 A24 1.99743 -0.00003 0.00000 0.00068 0.00066 1.99809 A25 1.43257 -0.00007 0.00000 0.00843 0.00878 1.44135 A26 1.61176 0.00029 0.00000 -0.00850 -0.00867 1.60310 A27 1.70847 -0.00052 0.00000 0.00006 -0.00022 1.70825 A28 2.26772 -0.00022 0.00000 0.00040 0.00042 2.26814 A29 2.12988 -0.00017 0.00000 -0.00010 -0.00017 2.12971 A30 1.88552 0.00039 0.00000 -0.00031 -0.00026 1.88526 A31 1.71555 0.00031 0.00000 -0.01825 -0.01839 1.69716 A32 1.67789 0.00016 0.00000 0.02431 0.02410 1.70199 A33 1.27241 -0.00069 0.00000 -0.01140 -0.01097 1.26144 A34 2.26725 -0.00027 0.00000 -0.00078 -0.00062 2.26664 A35 1.88653 0.00037 0.00000 0.00072 0.00055 1.88707 A36 2.12941 -0.00010 0.00000 0.00006 0.00007 2.12947 A37 2.08837 -0.00011 0.00000 0.00095 0.00094 2.08931 A38 2.07524 0.00005 0.00000 -0.00035 -0.00028 2.07496 A39 1.80797 -0.00001 0.00000 -0.00075 -0.00100 1.80697 A40 1.99680 0.00005 0.00000 0.00108 0.00105 1.99785 A41 1.78454 0.00011 0.00000 -0.00233 -0.00235 1.78220 A42 1.57695 -0.00006 0.00000 -0.00016 0.00007 1.57702 A43 1.81051 0.00012 0.00000 -0.00176 -0.00182 1.80869 A44 2.09199 -0.00011 0.00000 -0.00005 0.00001 2.09201 A45 2.07171 0.00004 0.00000 0.00117 0.00112 2.07284 A46 1.77503 -0.00004 0.00000 0.00005 -0.00017 1.77486 A47 1.58523 0.00000 0.00000 -0.00152 -0.00124 1.58399 A48 1.99591 0.00004 0.00000 0.00061 0.00059 1.99650 A49 1.87768 0.00027 0.00000 0.00021 0.00023 1.87791 A50 2.26326 0.00008 0.00000 -0.00018 -0.00019 2.26308 A51 2.14218 -0.00036 0.00000 -0.00002 -0.00003 2.14215 A52 1.87803 0.00020 0.00000 -0.00047 -0.00036 1.87767 A53 2.26352 0.00001 0.00000 0.00019 0.00014 2.26365 A54 2.14161 -0.00021 0.00000 0.00028 0.00023 2.14184 A55 1.89685 -0.00123 0.00000 -0.00012 -0.00012 1.89673 D1 -1.37795 0.00030 0.00000 -0.00126 -0.00138 -1.37932 D2 -1.68685 0.00029 0.00000 -0.00452 -0.00386 -1.69071 D3 1.08282 0.00016 0.00000 0.00416 0.00436 1.08718 D4 0.59709 0.00013 0.00000 -0.00381 -0.00416 0.59293 D5 0.28819 0.00012 0.00000 -0.00706 -0.00664 0.28155 D6 3.05786 -0.00001 0.00000 0.00161 0.00158 3.05944 D7 -3.08481 0.00036 0.00000 0.00183 0.00154 -3.08327 D8 2.88947 0.00035 0.00000 -0.00142 -0.00094 2.88853 D9 -0.62405 0.00021 0.00000 0.00725 0.00728 -0.61677 D10 0.05439 -0.00013 0.00000 -0.00173 -0.00184 0.05255 D11 2.24141 -0.00023 0.00000 -0.00214 -0.00228 2.23913 D12 -2.03177 -0.00026 0.00000 -0.00193 -0.00205 -2.03382 D13 -2.12463 -0.00007 0.00000 -0.00156 -0.00154 -2.12617 D14 0.06239 -0.00017 0.00000 -0.00197 -0.00198 0.06041 D15 2.07240 -0.00020 0.00000 -0.00177 -0.00175 2.07065 D16 2.15304 -0.00009 0.00000 -0.00201 -0.00201 2.15102 D17 -1.94313 -0.00019 0.00000 -0.00242 -0.00245 -1.94558 D18 0.06688 -0.00022 0.00000 -0.00221 -0.00222 0.06466 D19 -1.73736 0.00020 0.00000 -0.04928 -0.04943 -1.78679 D20 0.53169 -0.00005 0.00000 -0.04815 -0.04832 0.48337 D21 2.42658 0.00034 0.00000 -0.04982 -0.04997 2.37661 D22 -0.85535 0.00002 0.00000 -0.11044 -0.10994 -0.96529 D23 1.41370 -0.00024 0.00000 -0.10931 -0.10883 1.30487 D24 -2.97460 0.00016 0.00000 -0.11098 -0.11048 -3.08508 D25 1.96832 0.00014 0.00000 -0.05590 -0.05614 1.91219 D26 -2.04581 -0.00011 0.00000 -0.05477 -0.05503 -2.10084 D27 -0.15092 0.00028 0.00000 -0.05644 -0.05668 -0.20760 D28 -1.12668 -0.00012 0.00000 -0.00142 -0.00163 -1.12831 D29 -3.08844 -0.00011 0.00000 -0.00020 -0.00012 -3.08856 D30 0.59545 -0.00004 0.00000 -0.00387 -0.00381 0.59164 D31 1.51913 -0.00019 0.00000 0.02137 0.02135 1.54047 D32 -0.44263 -0.00017 0.00000 0.02260 0.02286 -0.41978 D33 -3.04193 -0.00011 0.00000 0.01892 0.01917 -3.02276 D34 1.64265 -0.00022 0.00000 0.00806 0.00721 1.64985 D35 -0.31912 -0.00020 0.00000 0.00929 0.00872 -0.31040 D36 -2.91841 -0.00014 0.00000 0.00561 0.00503 -2.91338 D37 0.95438 -0.00022 0.00000 -0.01962 -0.02014 0.93424 D38 -1.00687 -0.00014 0.00000 -0.01835 -0.01864 -1.02551 D39 2.66892 -0.00047 0.00000 -0.02329 -0.02360 2.64532 D40 1.64016 0.00005 0.00000 0.00018 0.00002 1.64018 D41 -0.32109 0.00014 0.00000 0.00144 0.00151 -0.31957 D42 -2.92848 -0.00019 0.00000 -0.00350 -0.00345 -2.93193 D43 -1.14898 0.00037 0.00000 -0.00270 -0.00289 -1.15187 D44 -3.11022 0.00045 0.00000 -0.00143 -0.00140 -3.11162 D45 0.56557 0.00012 0.00000 -0.00637 -0.00635 0.55922 D46 -1.78221 0.00004 0.00000 -0.02861 -0.02851 -1.81072 D47 0.51969 -0.00011 0.00000 -0.02735 -0.02735 0.49233 D48 2.64277 -0.00022 0.00000 -0.03374 -0.03381 2.60896 D49 2.65887 0.00016 0.00000 -0.01065 -0.01066 2.64821 D50 -1.32242 0.00002 0.00000 -0.00939 -0.00951 -1.33193 D51 0.80067 -0.00010 0.00000 -0.01578 -0.01597 0.78470 D52 0.51988 -0.00005 0.00000 -0.03547 -0.03546 0.48442 D53 2.82178 -0.00020 0.00000 -0.03421 -0.03431 2.78747 D54 -1.33832 -0.00031 0.00000 -0.04060 -0.04077 -1.37909 D55 3.07853 -0.00002 0.00000 0.00301 0.00300 3.08153 D56 -0.60349 -0.00004 0.00000 0.00674 0.00679 -0.59670 D57 1.10846 -0.00009 0.00000 0.00600 0.00619 1.11466 D58 0.87742 0.00006 0.00000 0.00106 0.00104 0.87846 D59 -2.80460 0.00004 0.00000 0.00478 0.00483 -2.79977 D60 -1.09265 -0.00001 0.00000 0.00404 0.00424 -1.08841 D61 0.28968 0.00017 0.00000 -0.00033 -0.00030 0.28938 D62 2.89085 0.00015 0.00000 0.00339 0.00349 2.89434 D63 -1.68038 0.00010 0.00000 0.00265 0.00290 -1.67749 D64 0.43500 -0.00001 0.00000 0.01271 0.01204 0.44705 D65 -1.40163 -0.00040 0.00000 -0.00345 -0.00374 -1.40537 D66 1.73768 -0.00062 0.00000 -0.00471 -0.00503 1.73266 D67 1.85976 0.00015 0.00000 0.01655 0.01620 1.87596 D68 0.02312 -0.00024 0.00000 0.00039 0.00041 0.02354 D69 -3.12075 -0.00046 0.00000 -0.00087 -0.00087 -3.12162 D70 -1.29425 0.00041 0.00000 0.01553 0.01521 -1.27904 D71 -3.13088 0.00002 0.00000 -0.00063 -0.00058 -3.13146 D72 0.00843 -0.00020 0.00000 -0.00189 -0.00187 0.00657 D73 -1.67583 -0.00001 0.00000 0.01120 0.01141 -1.66442 D74 1.45406 -0.00002 0.00000 0.01240 0.01259 1.46665 D75 3.11403 0.00042 0.00000 0.00119 0.00117 3.11521 D76 -0.03926 0.00040 0.00000 0.00239 0.00235 -0.03691 D77 -0.01633 0.00018 0.00000 0.00212 0.00207 -0.01426 D78 3.11356 0.00017 0.00000 0.00332 0.00324 3.11680 D79 1.63131 0.00016 0.00000 -0.02259 -0.02265 1.60866 D80 -1.50210 0.00001 0.00000 -0.02358 -0.02364 -1.52574 D81 0.00218 0.00014 0.00000 0.00105 0.00106 0.00324 D82 -3.13123 -0.00001 0.00000 0.00006 0.00007 -3.13115 D83 -3.14147 -0.00005 0.00000 -0.00009 -0.00010 -3.14157 D84 0.00830 -0.00021 0.00000 -0.00108 -0.00109 0.00721 D85 0.03291 -0.00008 0.00000 -0.00309 -0.00318 0.02973 D86 2.21519 -0.00017 0.00000 -0.00387 -0.00401 2.21118 D87 -2.05911 -0.00013 0.00000 -0.00360 -0.00371 -2.06282 D88 -2.14846 0.00001 0.00000 -0.00279 -0.00275 -2.15122 D89 0.03381 -0.00008 0.00000 -0.00357 -0.00358 0.03023 D90 2.04270 -0.00005 0.00000 -0.00329 -0.00328 2.03942 D91 2.12585 -0.00004 0.00000 -0.00361 -0.00360 2.12225 D92 -1.97506 -0.00013 0.00000 -0.00439 -0.00442 -1.97949 D93 0.03382 -0.00009 0.00000 -0.00411 -0.00412 0.02970 D94 0.01759 -0.00011 0.00000 -0.00142 -0.00137 0.01622 D95 -3.11330 -0.00010 0.00000 -0.00252 -0.00245 -3.11574 D96 -0.01261 -0.00001 0.00000 0.00031 0.00028 -0.01234 D97 3.12149 0.00013 0.00000 0.00122 0.00118 3.12267 Item Value Threshold Converged? Maximum Force 0.005398 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.193077 0.001800 NO RMS Displacement 0.046234 0.001200 NO Predicted change in Energy=-6.083609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836496 -1.363855 0.369607 2 6 0 -0.445508 -1.415824 0.307393 3 6 0 -0.985469 1.326903 0.925698 4 6 0 -2.250491 0.751182 0.902786 5 1 0 -2.417959 -1.495583 -0.539648 6 1 0 -2.341547 -1.689403 1.274902 7 1 0 -2.968170 1.035901 0.137506 8 1 0 -2.695725 0.438542 1.843960 9 6 0 2.273384 -0.289635 -2.488528 10 1 0 2.295100 -1.352267 -2.692610 11 6 0 1.456354 0.661572 -2.962762 12 1 0 0.619012 0.580656 -3.643667 13 1 0 -0.636428 1.814711 0.014329 14 1 0 0.012206 -1.317655 -0.678648 15 6 0 -0.024945 0.961881 1.870286 16 1 0 0.970979 1.394240 1.820537 17 1 0 -0.349288 0.693059 2.871707 18 6 0 0.368462 -1.161093 1.412899 19 1 0 1.449659 -1.165720 1.301463 20 1 0 0.017716 -1.453437 2.398953 21 6 0 3.253058 0.359359 -1.571023 22 6 0 1.877404 1.966568 -2.380490 23 8 0 2.974254 1.724915 -1.554554 24 8 0 4.134902 -0.129476 -0.924612 25 8 0 1.411312 3.059627 -2.534977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393348 0.000000 3 C 2.876398 2.862937 0.000000 4 C 2.220147 2.882424 1.390058 0.000000 5 H 1.087288 2.148116 3.487936 2.675185 0.000000 6 H 1.086562 2.146132 3.325506 2.470469 1.826471 7 H 2.663341 3.521880 2.153376 1.087097 2.677626 8 H 2.482060 3.295934 2.134798 1.087099 3.082139 9 C 5.119961 4.059292 4.989014 5.748891 5.221220 10 H 5.142703 4.063864 5.570659 6.165530 5.183503 11 C 5.103911 4.315851 4.639536 5.356416 5.053226 12 H 5.090876 4.553022 4.900035 5.378974 4.813408 13 H 3.416090 3.249414 1.091045 2.127357 3.799841 14 H 2.125717 1.091520 3.250073 3.449756 2.440631 15 C 3.307991 2.876280 1.395741 2.435879 4.192067 16 H 4.194545 3.491776 2.152431 3.410816 5.040482 17 H 3.564153 3.321498 2.143230 2.737627 4.550483 18 C 2.447736 1.396273 2.874130 3.282671 3.418840 19 H 3.421466 2.154619 3.504885 4.186235 4.296157 20 H 2.750341 2.142572 3.302598 3.499089 3.817023 21 C 5.713062 4.512107 5.013469 6.046677 6.055161 22 C 5.696299 4.905223 4.419966 5.412632 5.815956 23 O 6.032099 5.002585 4.689293 5.855308 6.362201 24 O 6.233481 4.914538 5.635857 6.699864 6.704806 25 O 6.209031 5.617518 4.552270 5.527742 6.276511 6 7 8 9 10 6 H 0.000000 7 H 3.018875 0.000000 8 H 2.231012 1.828400 0.000000 9 C 6.117217 6.010573 6.632701 0.000000 10 H 6.111735 6.435442 6.978237 1.082270 0.000000 11 C 6.157023 5.415551 6.355633 1.340608 2.198186 12 H 6.173362 5.231863 6.412622 2.197430 2.729463 13 H 4.095764 2.461450 3.079300 4.377165 5.094224 14 H 3.081348 3.884324 4.096421 3.073340 3.044478 15 C 3.570775 3.416222 2.721698 5.084080 5.617643 16 H 4.558443 4.298592 3.789277 4.806219 5.446567 17 H 3.492135 3.801570 2.574259 6.047827 6.491361 18 C 2.764471 4.193628 3.483372 4.428239 4.539128 19 H 3.827295 5.071404 4.477964 3.976189 4.086831 20 H 2.623984 4.497383 3.354155 5.507263 5.578596 21 C 6.602751 6.486945 6.859766 1.490895 2.259492 22 C 6.672898 5.539498 6.410487 2.293234 3.359547 23 O 6.922509 6.216929 6.734486 2.328506 3.350444 24 O 7.015385 7.275975 7.392231 2.436541 2.829470 25 O 7.152091 5.515206 6.550795 3.458739 4.502303 11 12 13 14 15 11 C 0.000000 12 H 1.082275 0.000000 13 H 3.817400 4.059552 0.000000 14 H 3.349639 3.572553 3.273020 0.000000 15 C 5.063871 5.564503 2.132089 3.419756 0.000000 16 H 4.863368 5.535642 2.454168 3.810453 1.086865 17 H 6.107566 6.587893 3.083043 4.096178 1.086419 18 C 4.863335 5.354001 3.438199 2.127440 2.207032 19 H 4.639252 5.309813 3.858942 2.451570 2.650415 20 H 5.940617 6.404089 4.098185 3.080600 2.472867 21 C 2.292688 3.359021 4.445165 3.756572 4.790715 22 C 1.489745 2.258301 3.475280 4.142627 4.764182 23 O 2.327611 3.349760 3.937827 4.335686 4.615945 24 O 3.457518 4.501003 5.237085 4.297545 5.129020 25 O 2.436329 2.828821 3.498859 4.956213 5.086228 16 17 18 19 20 16 H 0.000000 17 H 1.827489 0.000000 18 C 2.656864 2.466002 0.000000 19 H 2.655554 3.026042 1.086934 0.000000 20 H 3.058193 2.228370 1.086642 1.826945 0.000000 21 C 4.216817 5.729407 4.420007 3.718776 5.432714 22 C 4.335643 5.845131 5.142857 4.852935 6.164248 23 O 3.938742 5.630492 4.891316 4.340161 5.871393 24 O 4.457349 5.932669 4.551293 3.638646 5.454373 25 O 4.683792 6.158943 5.872626 5.707302 6.830338 21 22 23 24 25 21 C 0.000000 22 C 2.265123 0.000000 23 O 1.393825 1.394147 0.000000 24 O 1.197687 3.407238 2.276554 0.000000 25 O 3.407738 1.198284 2.277163 4.492392 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.103708 -0.390843 -1.378184 2 6 0 -2.032042 -1.122410 -0.870481 3 6 0 -2.108379 1.200258 0.801583 4 6 0 -3.194927 1.382833 -0.045965 5 1 0 -3.024497 0.059486 -2.364655 6 1 0 -4.116105 -0.658687 -1.088483 7 1 0 -3.198489 2.198992 -0.764054 8 1 0 -4.180707 1.084726 0.302111 9 6 0 1.998412 -0.786557 -1.217600 10 1 0 1.865333 -1.601315 -1.917433 11 6 0 1.914989 0.537310 -1.411629 12 1 0 1.676251 1.093295 -2.308961 13 1 0 -1.168069 1.680866 0.527333 14 1 0 -1.064798 -0.991806 -1.359150 15 6 0 -2.051239 0.143858 1.711995 16 1 0 -1.160123 0.002665 2.318008 17 1 0 -2.971234 -0.197488 2.178254 18 6 0 -2.023478 -1.647594 0.423229 19 1 0 -1.143080 -2.169057 0.789838 20 1 0 -2.960089 -1.990184 0.854718 21 6 0 2.346957 -1.021931 0.212744 22 6 0 2.214602 1.214834 -0.119137 23 8 0 2.477974 0.223376 0.824946 24 8 0 2.493688 -2.053028 0.804153 25 8 0 2.238149 2.383397 0.145044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0436827 0.4256128 0.3801477 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.1870693119 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007921 0.001799 0.000454 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833032663 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001193629 -0.000794191 -0.000313122 2 6 0.000044718 -0.000850757 0.001523987 3 6 0.000809583 0.000773660 0.001438408 4 6 -0.001108162 0.000488750 0.000134402 5 1 -0.000130237 -0.000161253 0.000178247 6 1 0.000264271 0.000588379 0.000300833 7 1 0.000378530 -0.000137115 -0.000222710 8 1 -0.000207467 -0.000260100 -0.000354129 9 6 -0.002151204 0.004041208 -0.002921232 10 1 -0.000700011 -0.000040157 0.000507981 11 6 0.002936135 -0.004080456 0.001338151 12 1 0.000280488 -0.000134949 -0.000195653 13 1 0.000178227 -0.000142429 -0.000180183 14 1 -0.000332239 0.001058414 0.000134787 15 6 0.000153520 -0.001062790 -0.001501638 16 1 -0.000017505 0.000219316 0.000088686 17 1 -0.000092857 -0.000147050 0.000007249 18 6 -0.001228383 0.000640413 -0.001243920 19 1 0.000138262 -0.000242332 -0.000150493 20 1 0.000005946 0.000177637 0.000112607 21 6 -0.000860295 0.000174823 -0.000092367 22 6 -0.000364852 0.000174600 0.001025603 23 8 -0.000140349 0.000121658 0.000308635 24 8 0.000543793 0.000048830 0.000062699 25 8 0.000406460 -0.000454110 0.000013171 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080456 RMS 0.001030955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004837574 RMS 0.000466639 Search for a saddle point. Step number 100 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01851 -0.00115 0.00031 0.00477 0.00785 Eigenvalues --- 0.01116 0.01233 0.01401 0.01656 0.01907 Eigenvalues --- 0.02322 0.02797 0.03044 0.03286 0.03396 Eigenvalues --- 0.03861 0.04116 0.04321 0.04609 0.04728 Eigenvalues --- 0.05081 0.05184 0.05376 0.05467 0.05644 Eigenvalues --- 0.05857 0.06260 0.06286 0.06779 0.06971 Eigenvalues --- 0.07030 0.07437 0.08027 0.09394 0.10084 Eigenvalues --- 0.10275 0.10826 0.10893 0.13832 0.14490 Eigenvalues --- 0.15854 0.17445 0.17901 0.20983 0.21479 Eigenvalues --- 0.23760 0.25542 0.28006 0.28149 0.28252 Eigenvalues --- 0.28329 0.28538 0.28890 0.29064 0.29230 Eigenvalues --- 0.29315 0.29375 0.29381 0.30276 0.31449 Eigenvalues --- 0.32129 0.34331 0.38270 0.42312 0.42596 Eigenvalues --- 0.44016 0.68464 0.80530 4.54716 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D4 1 -0.51053 0.23508 0.19642 0.19350 0.17824 D42 D21 D19 R9 D20 1 0.16357 -0.16306 -0.16113 -0.15602 -0.15535 RFO step: Lambda0=7.680325271D-07 Lambda=-1.44146728D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06818847 RMS(Int)= 0.00278519 Iteration 2 RMS(Cart)= 0.00305676 RMS(Int)= 0.00097302 Iteration 3 RMS(Cart)= 0.00001200 RMS(Int)= 0.00097299 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00097299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00108 0.00000 -0.02524 -0.02514 2.60791 R2 4.19547 0.00012 0.00000 0.12511 0.12546 4.32093 R3 2.05468 -0.00006 0.00000 -0.00160 -0.00160 2.05308 R4 2.05330 -0.00005 0.00000 -0.00174 -0.00174 2.05156 R5 7.67095 0.00014 0.00000 0.04265 0.04224 7.71319 R6 2.06267 -0.00017 0.00000 -0.00165 -0.00165 2.06102 R7 2.63857 -0.00164 0.00000 -0.02022 -0.02072 2.61785 R8 2.62683 0.00063 0.00000 0.00887 0.00895 2.63578 R9 8.76745 -0.00019 0.00000 -0.08572 -0.08511 8.68234 R10 2.06178 0.00015 0.00000 0.00431 0.00431 2.06608 R11 2.63757 -0.00086 0.00000 -0.01017 -0.01007 2.62750 R12 2.05432 -0.00013 0.00000 -0.00343 -0.00343 2.05089 R13 2.05432 -0.00015 0.00000 -0.00450 -0.00450 2.04983 R14 2.04519 -0.00007 0.00000 -0.00036 -0.00036 2.04483 R15 2.53338 -0.00484 0.00000 -0.00369 -0.00323 2.53015 R16 2.81738 0.00027 0.00000 -0.00180 -0.00179 2.81559 R17 2.04520 -0.00008 0.00000 -0.00115 -0.00115 2.04405 R18 2.81521 0.00051 0.00000 0.00332 0.00332 2.81853 R19 2.05388 0.00007 0.00000 0.00156 0.00156 2.05544 R20 2.05303 0.00007 0.00000 0.00438 0.00438 2.05741 R21 4.17069 -0.00063 0.00000 0.02960 0.02861 4.19930 R22 2.05401 0.00015 0.00000 0.00233 0.00233 2.05634 R23 2.05346 0.00005 0.00000 0.00327 0.00327 2.05672 R24 2.63395 -0.00066 0.00000 -0.01049 -0.01050 2.62345 R25 2.26330 0.00041 0.00000 0.01107 0.01107 2.27437 R26 2.63456 -0.00075 0.00000 -0.00341 -0.00342 2.63113 R27 2.26443 -0.00058 0.00000 -0.00400 -0.00400 2.26043 A1 1.80535 0.00013 0.00000 -0.01708 -0.02075 1.78461 A2 2.08520 -0.00005 0.00000 0.01749 0.01751 2.10271 A3 2.08295 0.00005 0.00000 0.00428 0.00360 2.08655 A4 1.78905 -0.00010 0.00000 -0.03035 -0.02878 1.76027 A5 1.56946 -0.00020 0.00000 -0.01420 -0.01242 1.55704 A6 1.99531 0.00008 0.00000 0.00953 0.00847 2.00378 A7 2.33100 -0.00003 0.00000 0.06542 0.06724 2.39824 A8 2.04385 -0.00017 0.00000 -0.00219 -0.00337 2.04048 A9 2.14101 0.00037 0.00000 0.00627 0.00566 2.14667 A10 0.38170 0.00009 0.00000 0.05697 0.05929 0.44100 A11 1.67525 -0.00036 0.00000 -0.06777 -0.06825 1.60699 A12 2.04247 -0.00024 0.00000 -0.00300 -0.00187 2.04060 A13 1.98860 0.00020 0.00000 0.00115 -0.00081 1.98779 A14 2.05166 0.00005 0.00000 -0.00683 -0.00786 2.04380 A15 2.12836 0.00028 0.00000 0.00616 0.00634 2.13470 A16 0.63622 0.00012 0.00000 -0.02646 -0.02569 0.61053 A17 1.73910 -0.00067 0.00000 0.03155 0.03154 1.77064 A18 2.05114 -0.00041 0.00000 0.00718 0.00764 2.05878 A19 1.80166 -0.00043 0.00000 -0.02172 -0.02515 1.77652 A20 1.77578 0.00016 0.00000 0.00777 0.00896 1.78474 A21 1.58111 -0.00005 0.00000 -0.05166 -0.04930 1.53181 A22 2.09893 0.00004 0.00000 0.00431 0.00428 2.10321 A23 2.06867 0.00017 0.00000 0.02177 0.02065 2.08932 A24 1.99809 -0.00004 0.00000 0.00689 0.00598 2.00407 A25 1.44135 -0.00007 0.00000 -0.04136 -0.04079 1.40057 A26 1.60310 0.00024 0.00000 0.00818 0.00745 1.61054 A27 1.70825 -0.00051 0.00000 0.04902 0.04845 1.75670 A28 2.26814 -0.00024 0.00000 -0.01462 -0.01497 2.25317 A29 2.12971 -0.00017 0.00000 0.01081 0.01127 2.14098 A30 1.88526 0.00041 0.00000 0.00370 0.00356 1.88882 A31 1.69716 0.00024 0.00000 0.00281 0.00297 1.70013 A32 1.70199 0.00019 0.00000 -0.03084 -0.03163 1.67036 A33 1.26144 -0.00065 0.00000 0.04657 0.04725 1.30869 A34 2.26664 -0.00018 0.00000 -0.00638 -0.00680 2.25984 A35 1.88707 0.00025 0.00000 -0.00710 -0.00714 1.87993 A36 2.12947 -0.00006 0.00000 0.01351 0.01394 2.14341 A37 2.08931 -0.00012 0.00000 0.00164 0.00162 2.09093 A38 2.07496 0.00006 0.00000 -0.00627 -0.00571 2.06926 A39 1.80697 0.00001 0.00000 -0.00019 -0.00280 1.80416 A40 1.99785 0.00003 0.00000 -0.00124 -0.00150 1.99635 A41 1.78220 0.00014 0.00000 -0.00341 -0.00202 1.78018 A42 1.57702 -0.00009 0.00000 0.01525 0.01600 1.59302 A43 1.80869 0.00017 0.00000 -0.00156 -0.00495 1.80374 A44 2.09201 -0.00010 0.00000 -0.00161 -0.00058 2.09143 A45 2.07284 0.00003 0.00000 0.00349 0.00322 2.07606 A46 1.77486 -0.00004 0.00000 0.00101 0.00196 1.77683 A47 1.58399 -0.00005 0.00000 0.01176 0.01349 1.59748 A48 1.99650 0.00003 0.00000 -0.00744 -0.00781 1.98869 A49 1.87791 0.00022 0.00000 0.00114 0.00117 1.87908 A50 2.26308 0.00012 0.00000 -0.00028 -0.00029 2.26278 A51 2.14215 -0.00033 0.00000 -0.00084 -0.00086 2.14129 A52 1.87767 0.00023 0.00000 0.00327 0.00327 1.88094 A53 2.26365 0.00001 0.00000 0.00044 0.00043 2.26409 A54 2.14184 -0.00024 0.00000 -0.00368 -0.00368 2.13816 A55 1.89673 -0.00110 0.00000 -0.00072 -0.00071 1.89601 D1 -1.37932 0.00018 0.00000 0.10671 0.10603 -1.27329 D2 -1.69071 0.00022 0.00000 0.08662 0.08848 -1.60223 D3 1.08718 0.00003 0.00000 0.08931 0.08928 1.17646 D4 0.59293 0.00013 0.00000 0.06521 0.06365 0.65658 D5 0.28155 0.00017 0.00000 0.04512 0.04609 0.32764 D6 3.05944 -0.00002 0.00000 0.04782 0.04690 3.10634 D7 -3.08327 0.00033 0.00000 0.13248 0.13207 -2.95121 D8 2.88853 0.00037 0.00000 0.11239 0.11451 3.00303 D9 -0.61677 0.00018 0.00000 0.11509 0.11531 -0.50145 D10 0.05255 -0.00015 0.00000 -0.13283 -0.13182 -0.07927 D11 2.23913 -0.00021 0.00000 -0.13381 -0.13379 2.10533 D12 -2.03382 -0.00024 0.00000 -0.13800 -0.13814 -2.17196 D13 -2.12617 -0.00011 0.00000 -0.13139 -0.13053 -2.25670 D14 0.06041 -0.00017 0.00000 -0.13237 -0.13251 -0.07210 D15 2.07065 -0.00021 0.00000 -0.13656 -0.13686 1.93380 D16 2.15102 -0.00013 0.00000 -0.13465 -0.13389 2.01714 D17 -1.94558 -0.00019 0.00000 -0.13563 -0.13586 -2.08144 D18 0.06466 -0.00023 0.00000 -0.13983 -0.14021 -0.07555 D19 -1.78679 0.00025 0.00000 0.01953 0.01776 -1.76903 D20 0.48337 -0.00002 0.00000 0.00638 0.00453 0.48791 D21 2.37661 0.00039 0.00000 0.01534 0.01406 2.39067 D22 -0.96529 -0.00004 0.00000 -0.06475 -0.06295 -1.02824 D23 1.30487 -0.00032 0.00000 -0.07791 -0.07617 1.22870 D24 -3.08508 0.00010 0.00000 -0.06894 -0.06665 3.13146 D25 1.91219 0.00019 0.00000 0.02614 0.02537 1.93756 D26 -2.10084 -0.00008 0.00000 0.01299 0.01215 -2.08869 D27 -0.20760 0.00033 0.00000 0.02195 0.02168 -0.18593 D28 -1.12831 -0.00006 0.00000 0.02476 0.02443 -1.10388 D29 -3.08856 -0.00008 0.00000 0.02542 0.02581 -3.06275 D30 0.59164 -0.00001 0.00000 0.03895 0.03857 0.63021 D31 1.54047 -0.00016 0.00000 0.04910 0.05050 1.59097 D32 -0.41978 -0.00017 0.00000 0.04976 0.05188 -0.36790 D33 -3.02276 -0.00011 0.00000 0.06328 0.06464 -2.95812 D34 1.64985 -0.00024 0.00000 0.02761 0.02494 1.67479 D35 -0.31040 -0.00026 0.00000 0.02827 0.02632 -0.28408 D36 -2.91338 -0.00019 0.00000 0.04179 0.03908 -2.87430 D37 0.93424 -0.00014 0.00000 0.10621 0.10515 1.03940 D38 -1.02551 -0.00005 0.00000 0.11009 0.11006 -0.91545 D39 2.64532 -0.00040 0.00000 0.03941 0.03817 2.68349 D40 1.64018 0.00006 0.00000 0.07613 0.07540 1.71558 D41 -0.31957 0.00015 0.00000 0.08001 0.08031 -0.23926 D42 -2.93193 -0.00020 0.00000 0.00933 0.00841 -2.92351 D43 -1.15187 0.00040 0.00000 0.05369 0.05356 -1.09831 D44 -3.11162 0.00049 0.00000 0.05757 0.05847 -3.05315 D45 0.55922 0.00014 0.00000 -0.01311 -0.01343 0.54578 D46 -1.81072 -0.00005 0.00000 -0.03040 -0.02978 -1.84050 D47 0.49233 -0.00012 0.00000 -0.04520 -0.04476 0.44757 D48 2.60896 -0.00022 0.00000 -0.02380 -0.02374 2.58523 D49 2.64821 0.00011 0.00000 -0.01456 -0.01458 2.63363 D50 -1.33193 0.00004 0.00000 -0.02936 -0.02955 -1.36148 D51 0.78470 -0.00005 0.00000 -0.00796 -0.00853 0.77617 D52 0.48442 -0.00008 0.00000 0.00151 0.00209 0.48651 D53 2.78747 -0.00015 0.00000 -0.01330 -0.01288 2.77459 D54 -1.37909 -0.00024 0.00000 0.00810 0.00814 -1.37094 D55 3.08153 -0.00004 0.00000 0.07685 0.07574 -3.12592 D56 -0.59670 -0.00009 0.00000 0.06448 0.06402 -0.53268 D57 1.11466 -0.00017 0.00000 0.08045 0.07948 1.19414 D58 0.87846 0.00010 0.00000 0.04288 0.04305 0.92151 D59 -2.79977 0.00005 0.00000 0.03050 0.03133 -2.76844 D60 -1.08841 -0.00003 0.00000 0.04647 0.04679 -1.04162 D61 0.28938 0.00021 0.00000 0.05708 0.05666 0.34605 D62 2.89434 0.00017 0.00000 0.04471 0.04494 2.93929 D63 -1.67749 0.00009 0.00000 0.06068 0.06040 -1.61708 D64 0.44705 0.00001 0.00000 -0.00173 -0.00298 0.44406 D65 -1.40537 -0.00039 0.00000 0.03991 0.03936 -1.36601 D66 1.73266 -0.00059 0.00000 0.04789 0.04728 1.77994 D67 1.87596 0.00015 0.00000 -0.04766 -0.04833 1.82762 D68 0.02354 -0.00025 0.00000 -0.00602 -0.00599 0.01755 D69 -3.12162 -0.00045 0.00000 0.00196 0.00193 -3.11968 D70 -1.27904 0.00044 0.00000 -0.05649 -0.05705 -1.33609 D71 -3.13146 0.00003 0.00000 -0.01484 -0.01470 3.13702 D72 0.00657 -0.00017 0.00000 -0.00687 -0.00678 -0.00021 D73 -1.66442 0.00001 0.00000 -0.01130 -0.01084 -1.67526 D74 1.46665 -0.00003 0.00000 -0.00934 -0.00892 1.45772 D75 3.11521 0.00042 0.00000 0.00633 0.00620 3.12141 D76 -0.03691 0.00038 0.00000 0.00829 0.00812 -0.02880 D77 -0.01426 0.00016 0.00000 0.01454 0.01447 0.00021 D78 3.11680 0.00012 0.00000 0.01650 0.01639 3.13319 D79 1.60866 0.00009 0.00000 0.01693 0.01681 1.62547 D80 -1.52574 -0.00002 0.00000 0.01216 0.01206 -1.51368 D81 0.00324 0.00011 0.00000 -0.00307 -0.00309 0.00015 D82 -3.13115 0.00000 0.00000 -0.00784 -0.00785 -3.13900 D83 -3.14157 -0.00007 0.00000 0.00411 0.00414 -3.13744 D84 0.00721 -0.00018 0.00000 -0.00067 -0.00062 0.00659 D85 0.02973 -0.00006 0.00000 -0.12345 -0.12423 -0.09450 D86 2.21118 -0.00013 0.00000 -0.12544 -0.12610 2.08507 D87 -2.06282 -0.00011 0.00000 -0.13022 -0.13068 -2.19350 D88 -2.15122 0.00000 0.00000 -0.12368 -0.12395 -2.27516 D89 0.03023 -0.00006 0.00000 -0.12568 -0.12582 -0.09559 D90 2.03942 -0.00004 0.00000 -0.13045 -0.13040 1.90902 D91 2.12225 -0.00003 0.00000 -0.12570 -0.12605 1.99620 D92 -1.97949 -0.00009 0.00000 -0.12770 -0.12793 -2.10741 D93 0.02970 -0.00007 0.00000 -0.13247 -0.13250 -0.10280 D94 0.01622 -0.00011 0.00000 -0.01643 -0.01632 -0.00011 D95 -3.11574 -0.00007 0.00000 -0.01822 -0.01808 -3.13382 D96 -0.01234 0.00000 0.00000 0.01235 0.01232 -0.00002 D97 3.12267 0.00011 0.00000 0.01674 0.01668 3.13935 Item Value Threshold Converged? Maximum Force 0.004838 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.291144 0.001800 NO RMS Displacement 0.068339 0.001200 NO Predicted change in Energy=-8.129990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848797 -1.425667 0.464649 2 6 0 -0.476343 -1.438268 0.320644 3 6 0 -0.988575 1.320776 0.904792 4 6 0 -2.276227 0.787822 0.846789 5 1 0 -2.494148 -1.614332 -0.388745 6 1 0 -2.288171 -1.661565 1.428969 7 1 0 -2.940111 1.039366 0.025920 8 1 0 -2.776331 0.489582 1.761976 9 6 0 2.263134 -0.268728 -2.469920 10 1 0 2.239551 -1.331795 -2.670485 11 6 0 1.458586 0.695994 -2.933236 12 1 0 0.605342 0.621598 -3.593876 13 1 0 -0.605849 1.798202 -0.001267 14 1 0 -0.085146 -1.327073 -0.691338 15 6 0 -0.072116 0.945277 1.880676 16 1 0 0.916760 1.397992 1.896407 17 1 0 -0.446021 0.648150 2.859070 18 6 0 0.394109 -1.164882 1.363068 19 1 0 1.464927 -1.116738 1.175609 20 1 0 0.135883 -1.498603 2.366312 21 6 0 3.292804 0.362442 -1.597371 22 6 0 1.938399 1.993575 -2.375888 23 8 0 3.047834 1.728781 -1.577368 24 8 0 4.194272 -0.145345 -0.982528 25 8 0 1.508009 3.098610 -2.532353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380045 0.000000 3 C 2.911470 2.866345 0.000000 4 C 2.286538 2.910650 1.394795 0.000000 5 H 1.086441 2.146105 3.543282 2.710051 0.000000 6 H 1.085639 2.135642 3.295159 2.517652 1.829956 7 H 2.731271 3.506521 2.158726 1.085285 2.722672 8 H 2.492299 3.329263 2.149819 1.084721 3.021867 9 C 5.182487 4.081642 4.948617 5.720371 5.364110 10 H 5.152908 4.041567 5.499048 6.103789 5.262516 11 C 5.194790 4.345890 4.594498 5.314683 5.237953 12 H 5.165822 4.553741 4.823632 5.296279 4.987894 13 H 3.486449 3.255018 1.093323 2.128433 3.919337 14 H 2.111040 1.090645 3.221012 3.411664 2.444867 15 C 3.283763 2.877219 1.390412 2.439635 4.191432 16 H 4.203722 3.531025 2.149317 3.416017 5.092181 17 H 3.464354 3.285981 2.136819 2.723681 4.456675 18 C 2.430184 1.385308 2.881029 3.348177 3.407768 19 H 3.403184 2.145432 3.469076 4.210902 4.285916 20 H 2.749653 2.136170 3.368879 3.654444 3.810616 21 C 5.821109 4.596500 5.050686 6.096636 6.233557 22 C 5.839753 4.987966 4.447774 5.440823 6.050885 23 O 6.172306 5.104162 4.756068 5.925164 6.580486 24 O 6.344464 5.018422 5.707310 6.788561 6.873534 25 O 6.381163 5.714937 4.605169 5.574835 6.544016 6 7 8 9 10 6 H 0.000000 7 H 3.112652 0.000000 8 H 2.230836 1.828381 0.000000 9 C 6.152699 5.917270 6.624212 0.000000 10 H 6.116742 6.302532 6.937088 1.082078 0.000000 11 C 6.214910 5.312537 6.326306 1.338898 2.188806 12 H 6.230106 5.084063 6.335479 2.191855 2.709065 13 H 4.104360 2.454659 3.087475 4.312483 5.001790 14 H 3.075859 3.776946 4.069578 3.130154 3.053074 15 C 3.451168 3.416777 2.744909 5.084770 5.589447 16 H 4.455442 4.301487 3.805549 4.863690 5.482518 17 H 3.282300 3.794769 2.580524 6.048002 6.458209 18 C 2.728674 4.214701 3.598343 4.357538 4.438813 19 H 3.800890 5.037353 4.573003 3.827027 3.929215 20 H 2.604075 4.623901 3.577582 5.424659 5.461004 21 C 6.663529 6.476305 6.937995 1.489946 2.265249 22 C 6.760243 5.520784 6.450782 2.287424 3.351949 23 O 7.000390 6.237092 6.826986 2.324316 3.348932 24 O 7.080700 7.302050 7.518294 2.440667 2.842147 25 O 7.263768 5.529106 6.603322 3.451533 4.492518 11 12 13 14 15 11 C 0.000000 12 H 1.081667 0.000000 13 H 3.751427 3.969663 0.000000 14 H 3.391462 3.563540 3.242634 0.000000 15 C 5.057563 5.525797 2.134024 3.432055 0.000000 16 H 4.910380 5.553645 2.465699 3.889244 1.087692 17 H 6.097593 6.538087 3.087020 4.078865 1.088736 18 C 4.801479 5.273274 3.411920 2.115792 2.222173 19 H 4.490952 5.148658 3.764310 2.435664 2.666744 20 H 5.886511 6.343460 4.126078 3.070423 2.500331 21 C 2.293501 3.357922 4.450669 3.884057 4.874340 22 C 1.491501 2.267786 3.485713 4.237823 4.822803 23 O 2.330395 3.355283 3.979739 4.465295 4.722926 24 O 3.463682 4.504193 5.270808 4.449123 5.252567 25 O 2.436333 2.842046 3.544835 5.051153 5.158339 16 17 18 19 20 16 H 0.000000 17 H 1.829250 0.000000 18 C 2.669445 2.496183 0.000000 19 H 2.672808 3.098483 1.088167 0.000000 20 H 3.036584 2.278152 1.088370 1.824816 0.000000 21 C 4.350222 5.824115 4.415807 3.635729 5.398187 22 C 4.432941 5.907657 5.132297 4.744613 6.158964 23 O 4.088766 5.749502 4.905273 4.263972 5.869249 24 O 4.627336 6.076170 4.580668 3.612546 5.432915 25 O 4.780752 6.236219 5.881534 5.614267 6.856677 21 22 23 24 25 21 C 0.000000 22 C 2.258560 0.000000 23 O 1.388269 1.392335 0.000000 24 O 1.203547 3.406669 2.276071 0.000000 25 O 3.397985 1.196169 2.271452 4.487896 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.218695 -0.492844 -1.298041 2 6 0 -2.095541 -1.147017 -0.834246 3 6 0 -2.106453 1.228175 0.770211 4 6 0 -3.188340 1.444056 -0.083234 5 1 0 -3.248481 -0.099126 -2.310194 6 1 0 -4.189210 -0.727362 -0.871761 7 1 0 -3.135753 2.201573 -0.858635 8 1 0 -4.191987 1.201442 0.249103 9 6 0 1.954061 -0.796392 -1.205180 10 1 0 1.776127 -1.608275 -1.898056 11 6 0 1.874331 0.523863 -1.413069 12 1 0 1.601996 1.063617 -2.310010 13 1 0 -1.150097 1.674580 0.484794 14 1 0 -1.165930 -0.978696 -1.379221 15 6 0 -2.092643 0.201270 1.707506 16 1 0 -1.233173 0.079033 2.362825 17 1 0 -3.038028 -0.120097 2.141460 18 6 0 -1.985577 -1.633359 0.458216 19 1 0 -1.049206 -2.075797 0.792231 20 1 0 -2.867711 -2.049095 0.941488 21 6 0 2.380228 -1.021122 0.204720 22 6 0 2.247010 1.206903 -0.140613 23 8 0 2.542075 0.222923 0.799236 24 8 0 2.563266 -2.053048 0.796454 25 8 0 2.304804 2.374750 0.111605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0475878 0.4176954 0.3713808 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 733.9224287409 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010293 -0.005203 0.001018 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832507841 A.U. after 13 cycles NFock= 13 Conv=0.88D-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 -0.005283565 -0.002002258 -0.001060744 2 6 -0.002061020 -0.001299462 -0.008476379 3 6 -0.011011575 -0.000061472 -0.004266771 4 6 0.007184684 0.001821305 0.000385466 5 1 -0.000156782 0.000435437 -0.000157817 6 1 -0.000082452 -0.000614980 0.000514188 7 1 -0.000180929 0.000808154 -0.000718793 8 1 -0.000035592 0.000045455 0.000943663 9 6 -0.001954275 0.001478625 -0.003571015 10 1 0.000426576 -0.000362758 0.001231006 11 6 0.004152905 -0.002403038 0.002447016 12 1 -0.000279342 0.000856523 -0.000058029 13 1 0.000157180 -0.000548791 0.001495228 14 1 -0.000127636 -0.000242822 -0.000952173 15 6 0.004659330 -0.003748313 0.003298855 16 1 -0.000036125 -0.001154169 -0.000397988 17 1 0.000532736 0.000287530 -0.001036521 18 6 0.007317268 0.005218299 0.010823871 19 1 -0.000524767 -0.000558513 -0.000024506 20 1 -0.000260675 0.001767687 -0.000398072 21 6 0.006375949 -0.005728796 0.005370243 22 6 -0.001702135 -0.001120161 -0.000654242 23 8 0.000676788 0.000690025 0.000251692 24 8 -0.006428581 0.003473201 -0.004565267 25 8 -0.001357964 0.002963294 -0.000422914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011011575 RMS 0.003279616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011675749 RMS 0.001450760 Search for a saddle point. Step number 101 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01904 0.00028 0.00144 0.00497 0.00791 Eigenvalues --- 0.01102 0.01230 0.01399 0.01660 0.01916 Eigenvalues --- 0.02329 0.02790 0.03050 0.03292 0.03399 Eigenvalues --- 0.03873 0.04089 0.04316 0.04608 0.04714 Eigenvalues --- 0.05069 0.05188 0.05382 0.05477 0.05646 Eigenvalues --- 0.05843 0.06243 0.06275 0.06771 0.06922 Eigenvalues --- 0.07022 0.07461 0.07936 0.09380 0.10093 Eigenvalues --- 0.10265 0.10827 0.10849 0.13781 0.14469 Eigenvalues --- 0.15878 0.17324 0.17816 0.21022 0.21532 Eigenvalues --- 0.23735 0.25550 0.28005 0.28148 0.28250 Eigenvalues --- 0.28321 0.28553 0.28893 0.29070 0.29235 Eigenvalues --- 0.29320 0.29375 0.29384 0.30273 0.31554 Eigenvalues --- 0.32168 0.34331 0.38246 0.42410 0.42609 Eigenvalues --- 0.44082 0.68513 0.80564 4.55058 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 D9 1 -0.52822 0.23422 0.18998 0.18399 -0.17167 D21 D4 D19 D42 D33 1 -0.16692 0.16656 -0.16305 0.16102 -0.15661 RFO step: Lambda0=2.795857726D-04 Lambda=-1.46250161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02589432 RMS(Int)= 0.00041479 Iteration 2 RMS(Cart)= 0.00043172 RMS(Int)= 0.00015458 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60791 0.00434 0.00000 0.01953 0.01959 2.62750 R2 4.32093 0.00105 0.00000 -0.09819 -0.09806 4.22287 R3 2.05308 0.00014 0.00000 0.00106 0.00106 2.05414 R4 2.05156 0.00062 0.00000 0.00239 0.00239 2.05395 R5 7.71319 -0.00037 0.00000 -0.00396 -0.00385 7.70933 R6 2.06102 0.00081 0.00000 0.00193 0.00193 2.06295 R7 2.61785 0.01168 0.00000 0.02663 0.02648 2.64433 R8 2.63578 -0.00593 0.00000 -0.01058 -0.01057 2.62521 R9 8.68234 0.00029 0.00000 0.07284 0.07274 8.75508 R10 2.06608 -0.00142 0.00000 -0.00490 -0.00490 2.06118 R11 2.62750 0.00562 0.00000 0.00448 0.00458 2.63208 R12 2.05089 0.00084 0.00000 0.00382 0.00382 2.05472 R13 2.04983 0.00080 0.00000 0.00373 0.00373 2.05356 R14 2.04483 0.00012 0.00000 0.00039 0.00039 2.04522 R15 2.53015 -0.00193 0.00000 -0.00002 0.00002 2.53017 R16 2.81559 -0.00021 0.00000 0.00030 0.00035 2.81594 R17 2.04405 0.00020 0.00000 0.00170 0.00170 2.04576 R18 2.81853 0.00002 0.00000 -0.00400 -0.00400 2.81453 R19 2.05544 -0.00052 0.00000 -0.00167 -0.00167 2.05377 R20 2.05741 -0.00119 0.00000 -0.00392 -0.00392 2.05350 R21 4.19930 -0.00398 0.00000 -0.02571 -0.02581 4.17349 R22 2.05634 -0.00054 0.00000 -0.00200 -0.00200 2.05434 R23 2.05672 -0.00085 0.00000 -0.00354 -0.00354 2.05318 R24 2.62345 0.00150 0.00000 0.01355 0.01350 2.63695 R25 2.27437 -0.00861 0.00000 -0.01336 -0.01336 2.26102 R26 2.63113 0.00118 0.00000 0.00471 0.00465 2.63578 R27 2.26043 0.00328 0.00000 0.00399 0.00399 2.26442 A1 1.78461 -0.00218 0.00000 0.01074 0.01056 1.79517 A2 2.10271 0.00044 0.00000 -0.00816 -0.00835 2.09437 A3 2.08655 -0.00010 0.00000 -0.00748 -0.00790 2.07866 A4 1.76027 0.00102 0.00000 0.01367 0.01382 1.77409 A5 1.55704 0.00077 0.00000 0.01844 0.01861 1.57565 A6 2.00378 -0.00013 0.00000 -0.00334 -0.00376 2.00002 A7 2.39824 0.00018 0.00000 -0.00906 -0.00879 2.38945 A8 2.04048 -0.00013 0.00000 -0.00206 -0.00185 2.03863 A9 2.14667 -0.00014 0.00000 -0.00304 -0.00335 2.14332 A10 0.44100 0.00039 0.00000 -0.00756 -0.00750 0.43349 A11 1.60699 -0.00021 0.00000 0.00860 0.00859 1.61558 A12 2.04060 0.00020 0.00000 0.00159 0.00163 2.04223 A13 1.98779 0.00030 0.00000 -0.00485 -0.00548 1.98231 A14 2.04380 0.00006 0.00000 0.00532 0.00506 2.04885 A15 2.13470 0.00081 0.00000 -0.00218 -0.00223 2.13248 A16 0.61053 0.00002 0.00000 0.01858 0.01873 0.62926 A17 1.77064 -0.00081 0.00000 -0.02129 -0.02125 1.74938 A18 2.05878 -0.00084 0.00000 -0.00822 -0.00809 2.05069 A19 1.77652 0.00200 0.00000 0.02564 0.02543 1.80195 A20 1.78474 -0.00073 0.00000 0.00045 0.00067 1.78541 A21 1.53181 -0.00048 0.00000 0.02753 0.02784 1.55966 A22 2.10321 -0.00063 0.00000 -0.01219 -0.01259 2.09063 A23 2.08932 -0.00020 0.00000 -0.00792 -0.00871 2.08061 A24 2.00407 0.00047 0.00000 -0.00320 -0.00366 2.00042 A25 1.40057 0.00017 0.00000 0.02599 0.02605 1.42662 A26 1.61054 -0.00020 0.00000 -0.01149 -0.01152 1.59903 A27 1.75670 -0.00044 0.00000 -0.02640 -0.02660 1.73010 A28 2.25317 0.00058 0.00000 0.01024 0.01021 2.26339 A29 2.14098 -0.00068 0.00000 -0.00833 -0.00821 2.13277 A30 1.88882 0.00010 0.00000 -0.00174 -0.00187 1.88695 A31 1.70013 0.00046 0.00000 0.00337 0.00341 1.70354 A32 1.67036 -0.00010 0.00000 0.01327 0.01307 1.68344 A33 1.30869 -0.00061 0.00000 -0.02616 -0.02603 1.28266 A34 2.25984 -0.00018 0.00000 0.00309 0.00296 2.26280 A35 1.87993 0.00135 0.00000 0.00810 0.00815 1.88808 A36 2.14341 -0.00117 0.00000 -0.01118 -0.01110 2.13231 A37 2.09093 0.00033 0.00000 0.00566 0.00561 2.09653 A38 2.06926 -0.00025 0.00000 -0.00228 -0.00224 2.06702 A39 1.80416 0.00096 0.00000 0.00272 0.00272 1.80688 A40 1.99635 0.00006 0.00000 0.00083 0.00081 1.99715 A41 1.78018 -0.00094 0.00000 -0.00373 -0.00367 1.77652 A42 1.59302 -0.00038 0.00000 -0.00803 -0.00811 1.58491 A43 1.80374 -0.00083 0.00000 0.00359 0.00322 1.80696 A44 2.09143 -0.00032 0.00000 -0.00696 -0.00687 2.08456 A45 2.07606 0.00067 0.00000 0.00368 0.00364 2.07970 A46 1.77683 0.00070 0.00000 0.00744 0.00765 1.78448 A47 1.59748 -0.00047 0.00000 -0.01533 -0.01521 1.58227 A48 1.98869 0.00001 0.00000 0.00561 0.00560 1.99430 A49 1.87908 -0.00026 0.00000 -0.00279 -0.00272 1.87635 A50 2.26278 -0.00008 0.00000 0.00295 0.00292 2.26570 A51 2.14129 0.00034 0.00000 -0.00017 -0.00021 2.14109 A52 1.88094 -0.00102 0.00000 -0.00429 -0.00429 1.87665 A53 2.26409 0.00033 0.00000 0.00043 0.00042 2.26451 A54 2.13816 0.00068 0.00000 0.00386 0.00386 2.14202 A55 1.89601 -0.00017 0.00000 0.00072 0.00067 1.89668 D1 -1.27329 -0.00019 0.00000 -0.03175 -0.03170 -1.30499 D2 -1.60223 -0.00052 0.00000 -0.02597 -0.02602 -1.62825 D3 1.17646 -0.00071 0.00000 -0.03670 -0.03672 1.13975 D4 0.65658 -0.00027 0.00000 -0.01080 -0.01083 0.64576 D5 0.32764 -0.00060 0.00000 -0.00501 -0.00514 0.32249 D6 3.10634 -0.00078 0.00000 -0.01575 -0.01584 3.09049 D7 -2.95121 0.00021 0.00000 -0.05785 -0.05768 -3.00889 D8 3.00303 -0.00011 0.00000 -0.05207 -0.05200 2.95103 D9 -0.50145 -0.00030 0.00000 -0.06280 -0.06270 -0.56415 D10 -0.07927 0.00007 0.00000 0.03447 0.03481 -0.04447 D11 2.10533 -0.00010 0.00000 0.03181 0.03187 2.13721 D12 -2.17196 0.00023 0.00000 0.03466 0.03453 -2.13743 D13 -2.25670 0.00001 0.00000 0.03384 0.03413 -2.22257 D14 -0.07210 -0.00016 0.00000 0.03118 0.03120 -0.04090 D15 1.93380 0.00017 0.00000 0.03402 0.03385 1.96765 D16 2.01714 -0.00009 0.00000 0.03243 0.03270 2.04984 D17 -2.08144 -0.00026 0.00000 0.02977 0.02977 -2.05167 D18 -0.07555 0.00007 0.00000 0.03262 0.03243 -0.04312 D19 -1.76903 -0.00054 0.00000 -0.02176 -0.02191 -1.79094 D20 0.48791 0.00008 0.00000 -0.01147 -0.01175 0.47616 D21 2.39067 0.00009 0.00000 -0.01852 -0.01845 2.37222 D22 -1.02824 -0.00036 0.00000 -0.02167 -0.02174 -1.04998 D23 1.22870 0.00025 0.00000 -0.01138 -0.01158 1.21712 D24 3.13146 0.00027 0.00000 -0.01842 -0.01828 3.11318 D25 1.93756 -0.00010 0.00000 -0.01653 -0.01646 1.92110 D26 -2.08869 0.00052 0.00000 -0.00624 -0.00630 -2.09499 D27 -0.18593 0.00053 0.00000 -0.01328 -0.01300 -0.19892 D28 -1.10388 0.00018 0.00000 0.00885 0.00887 -1.09501 D29 -3.06275 0.00006 0.00000 0.00037 0.00039 -3.06236 D30 0.63021 -0.00066 0.00000 -0.00603 -0.00610 0.62411 D31 1.59097 -0.00002 0.00000 0.00112 0.00121 1.59218 D32 -0.36790 -0.00014 0.00000 -0.00736 -0.00728 -0.37518 D33 -2.95812 -0.00086 0.00000 -0.01376 -0.01377 -2.97189 D34 1.67479 -0.00007 0.00000 -0.00259 -0.00252 1.67227 D35 -0.28408 -0.00019 0.00000 -0.01107 -0.01101 -0.29509 D36 -2.87430 -0.00091 0.00000 -0.01746 -0.01750 -2.89180 D37 1.03940 -0.00035 0.00000 -0.04554 -0.04568 0.99372 D38 -0.91545 -0.00058 0.00000 -0.05892 -0.05878 -0.97423 D39 2.68349 0.00022 0.00000 -0.00003 -0.00021 2.68328 D40 1.71558 -0.00024 0.00000 -0.02555 -0.02575 1.68982 D41 -0.23926 -0.00047 0.00000 -0.03892 -0.03886 -0.27812 D42 -2.92351 0.00032 0.00000 0.01996 0.01971 -2.90381 D43 -1.09831 -0.00019 0.00000 -0.00650 -0.00658 -1.10489 D44 -3.05315 -0.00042 0.00000 -0.01988 -0.01968 -3.07284 D45 0.54578 0.00037 0.00000 0.03901 0.03888 0.58467 D46 -1.84050 0.00006 0.00000 0.02039 0.02034 -1.82016 D47 0.44757 -0.00004 0.00000 0.02787 0.02782 0.47540 D48 2.58523 -0.00119 0.00000 0.01428 0.01412 2.59935 D49 2.63363 0.00036 0.00000 0.00246 0.00244 2.63606 D50 -1.36148 0.00026 0.00000 0.00994 0.00992 -1.35156 D51 0.77617 -0.00089 0.00000 -0.00365 -0.00378 0.77239 D52 0.48651 0.00068 0.00000 -0.00285 -0.00262 0.48390 D53 2.77459 0.00058 0.00000 0.00464 0.00486 2.77945 D54 -1.37094 -0.00058 0.00000 -0.00895 -0.00884 -1.37978 D55 -3.12592 -0.00024 0.00000 -0.03546 -0.03558 3.12169 D56 -0.53268 0.00005 0.00000 -0.02688 -0.02699 -0.55967 D57 1.19414 0.00008 0.00000 -0.03553 -0.03572 1.15841 D58 0.92151 -0.00050 0.00000 -0.00652 -0.00644 0.91507 D59 -2.76844 -0.00020 0.00000 0.00206 0.00215 -2.76629 D60 -1.04162 -0.00017 0.00000 -0.00659 -0.00658 -1.04820 D61 0.34605 -0.00036 0.00000 -0.01868 -0.01872 0.32732 D62 2.93929 -0.00006 0.00000 -0.01009 -0.01014 2.92915 D63 -1.61708 -0.00003 0.00000 -0.01875 -0.01887 -1.63595 D64 0.44406 -0.00001 0.00000 0.00184 0.00159 0.44565 D65 -1.36601 -0.00022 0.00000 -0.01992 -0.02002 -1.38603 D66 1.77994 -0.00043 0.00000 -0.02420 -0.02434 1.75560 D67 1.82762 -0.00001 0.00000 0.02488 0.02475 1.85238 D68 0.01755 -0.00022 0.00000 0.00312 0.00315 0.02069 D69 -3.11968 -0.00044 0.00000 -0.00116 -0.00118 -3.12087 D70 -1.33609 0.00051 0.00000 0.03394 0.03382 -1.30227 D71 3.13702 0.00030 0.00000 0.01218 0.01221 -3.13395 D72 -0.00021 0.00009 0.00000 0.00790 0.00789 0.00767 D73 -1.67526 0.00014 0.00000 0.01075 0.01074 -1.66452 D74 1.45772 0.00019 0.00000 0.00928 0.00926 1.46699 D75 3.12141 0.00030 0.00000 -0.00263 -0.00268 3.11873 D76 -0.02880 0.00035 0.00000 -0.00410 -0.00415 -0.03295 D77 0.00021 -0.00021 0.00000 -0.01126 -0.01120 -0.01099 D78 3.13319 -0.00015 0.00000 -0.01273 -0.01267 3.12052 D79 1.62547 0.00003 0.00000 -0.00844 -0.00855 1.61693 D80 -1.51368 0.00006 0.00000 -0.00768 -0.00779 -1.52147 D81 0.00015 0.00006 0.00000 -0.00205 -0.00202 -0.00186 D82 -3.13900 0.00008 0.00000 -0.00130 -0.00126 -3.14026 D83 -3.13744 -0.00014 0.00000 -0.00602 -0.00599 3.13976 D84 0.00659 -0.00012 0.00000 -0.00527 -0.00523 0.00136 D85 -0.09450 0.00065 0.00000 0.03363 0.03353 -0.06097 D86 2.08507 0.00025 0.00000 0.03064 0.03062 2.11569 D87 -2.19350 0.00023 0.00000 0.03364 0.03360 -2.15990 D88 -2.27516 0.00029 0.00000 0.02781 0.02775 -2.24741 D89 -0.09559 -0.00012 0.00000 0.02483 0.02484 -0.07075 D90 1.90902 -0.00014 0.00000 0.02783 0.02782 1.93684 D91 1.99620 0.00043 0.00000 0.02939 0.02932 2.02552 D92 -2.10741 0.00003 0.00000 0.02641 0.02641 -2.08101 D93 -0.10280 0.00001 0.00000 0.02941 0.02939 -0.07342 D94 -0.00011 0.00024 0.00000 0.00981 0.00981 0.00970 D95 -3.13382 0.00019 0.00000 0.01114 0.01113 -3.12269 D96 -0.00002 -0.00019 0.00000 -0.00515 -0.00517 -0.00518 D97 3.13935 -0.00021 0.00000 -0.00584 -0.00586 3.13349 Item Value Threshold Converged? Maximum Force 0.011676 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.095979 0.001800 NO RMS Displacement 0.025853 0.001200 NO Predicted change in Energy=-6.352588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857029 -1.391156 0.435556 2 6 0 -0.473218 -1.422730 0.303982 3 6 0 -0.996282 1.323447 0.921333 4 6 0 -2.266024 0.762081 0.871383 5 1 0 -2.489475 -1.563542 -0.431548 6 1 0 -2.304293 -1.673759 1.385001 7 1 0 -2.946317 1.035685 0.068525 8 1 0 -2.753320 0.469491 1.797580 9 6 0 2.281232 -0.282894 -2.481148 10 1 0 2.284007 -1.345692 -2.685587 11 6 0 1.470014 0.675154 -2.946702 12 1 0 0.624653 0.598241 -3.618567 13 1 0 -0.627628 1.811720 0.018352 14 1 0 -0.072031 -1.312528 -0.705295 15 6 0 -0.056954 0.949366 1.879310 16 1 0 0.933336 1.397101 1.876130 17 1 0 -0.411283 0.649202 2.861751 18 6 0 0.395719 -1.150552 1.366508 19 1 0 1.467159 -1.117843 1.185522 20 1 0 0.121697 -1.467532 2.368962 21 6 0 3.280572 0.354603 -1.578153 22 6 0 1.913123 1.977316 -2.375480 23 8 0 3.014698 1.724309 -1.558186 24 8 0 4.166648 -0.140709 -0.944832 25 8 0 1.462770 3.076392 -2.533888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390411 0.000000 3 C 2.888934 2.862902 0.000000 4 C 2.234648 2.882620 1.389199 0.000000 5 H 1.087002 2.150843 3.520600 2.675086 0.000000 6 H 1.086902 2.141134 3.302897 2.489696 1.829286 7 H 2.685297 3.495063 2.147726 1.087308 2.686031 8 H 2.473955 3.318163 2.141083 1.086695 3.028506 9 C 5.182722 4.079604 4.989921 5.745344 5.347950 10 H 5.185728 4.067646 5.558280 6.147970 5.283397 11 C 5.174797 4.329458 4.632990 5.342594 5.197626 12 H 5.152898 4.547091 4.874838 5.342520 4.952595 13 H 3.455995 3.250707 1.090729 2.124558 3.880887 14 H 2.119892 1.091666 3.232418 3.406395 2.445810 15 C 3.286753 2.877808 1.392837 2.435361 4.191889 16 H 4.199496 3.521575 2.154179 3.413015 5.080002 17 H 3.484202 3.292252 2.135896 2.722934 4.478944 18 C 2.449375 1.399319 2.873416 3.314844 3.424604 19 H 3.418680 2.152935 3.478251 4.191593 4.297501 20 H 2.767535 2.149436 3.336925 3.593763 3.830182 21 C 5.787715 4.559855 5.047531 6.077088 6.187684 22 C 5.784684 4.943121 4.445352 5.429935 5.974899 23 O 6.116768 5.053422 4.732511 5.891919 6.509623 24 O 6.305059 4.973074 5.681740 6.744845 6.825825 25 O 6.308538 5.660712 4.588933 5.554801 6.447408 6 7 8 9 10 6 H 0.000000 7 H 3.079999 0.000000 8 H 2.228310 1.829605 0.000000 9 C 6.157000 5.963787 6.649836 0.000000 10 H 6.142460 6.372785 6.983433 1.082286 0.000000 11 C 6.206967 5.359623 6.355081 1.338906 2.194216 12 H 6.227070 5.151489 6.384507 2.194168 2.720805 13 H 4.102134 2.445622 3.079902 4.369940 5.075249 14 H 3.079419 3.791362 4.077902 3.122762 3.077917 15 C 3.489364 3.410985 2.739955 5.098939 5.620114 16 H 4.489280 4.295319 3.802376 4.860564 5.491492 17 H 3.340723 3.791817 2.578739 6.055164 6.482064 18 C 2.750301 4.199238 3.567466 4.371778 4.474728 19 H 3.817419 5.036282 4.550460 3.847639 3.962908 20 H 2.626050 4.579391 3.513440 5.439717 5.498990 21 C 6.639673 6.476849 6.914957 1.490129 2.260654 22 C 6.727419 5.520325 6.439228 2.292427 3.357991 23 O 6.964257 6.217241 6.790122 2.327809 3.351096 24 O 7.046378 7.280458 7.468542 2.436243 2.833117 25 O 7.218892 5.511542 6.582778 3.457957 4.500252 11 12 13 14 15 11 C 0.000000 12 H 1.082568 0.000000 13 H 3.805710 4.033351 0.000000 14 H 3.369375 3.552965 3.254732 0.000000 15 C 5.069242 5.551084 2.128964 3.434614 0.000000 16 H 4.906010 5.561040 2.461678 3.875126 1.086808 17 H 6.105577 6.562796 3.079475 4.085008 1.086664 18 C 4.805319 5.287879 3.411718 2.130116 2.208514 19 H 4.504455 5.170496 3.785862 2.445853 2.660379 20 H 5.887728 6.353809 4.103699 3.084252 2.472462 21 C 2.292116 3.358058 4.466099 3.844626 4.842197 22 C 1.489384 2.259927 3.494749 4.189681 4.800117 23 O 2.326961 3.350449 3.969842 4.413354 4.674608 24 O 3.456147 4.498959 5.265433 4.404195 5.196427 25 O 2.436475 2.831996 3.533142 4.996197 5.129339 16 17 18 19 20 16 H 0.000000 17 H 1.827239 0.000000 18 C 2.653165 2.475100 0.000000 19 H 2.662113 3.075831 1.087110 0.000000 20 H 3.017907 2.237738 1.086498 1.825672 0.000000 21 C 4.304461 5.781810 4.388496 3.618627 5.373861 22 C 4.401456 5.881780 5.107695 4.739159 6.130735 23 O 4.029101 5.694650 4.865975 4.242715 5.829218 24 O 4.558178 6.005954 4.536736 3.574974 5.394748 25 O 4.748535 6.206146 5.849679 5.605857 6.817893 21 22 23 24 25 21 C 0.000000 22 C 2.266902 0.000000 23 O 1.395414 1.394793 0.000000 24 O 1.196478 3.407515 2.276288 0.000000 25 O 3.409687 1.198282 2.277850 4.492861 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.182059 -0.447638 -1.326154 2 6 0 -2.062345 -1.128483 -0.861469 3 6 0 -2.121501 1.210259 0.788681 4 6 0 -3.198687 1.399088 -0.067990 5 1 0 -3.186334 -0.029629 -2.329560 6 1 0 -4.162784 -0.721744 -0.946155 7 1 0 -3.162865 2.188466 -0.814876 8 1 0 -4.198401 1.143330 0.272696 9 6 0 1.988046 -0.790868 -1.212925 10 1 0 1.838928 -1.605829 -1.909304 11 6 0 1.898787 0.530264 -1.411202 12 1 0 1.640715 1.078227 -2.308470 13 1 0 -1.175238 1.679172 0.515923 14 1 0 -1.125099 -0.955838 -1.393916 15 6 0 -2.079781 0.165557 1.708927 16 1 0 -1.211866 0.038224 2.350535 17 1 0 -3.014349 -0.178652 2.143599 18 6 0 -1.970188 -1.637739 0.438631 19 1 0 -1.041107 -2.095883 0.768360 20 1 0 -2.860201 -2.041488 0.913333 21 6 0 2.368729 -1.021248 0.209217 22 6 0 2.227788 1.215624 -0.130458 23 8 0 2.507977 0.228452 0.814229 24 8 0 2.533387 -2.047658 0.801612 25 8 0 2.264370 2.385800 0.124945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0475834 0.4209073 0.3752791 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.9942728246 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.17D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005166 0.002366 -0.001951 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833061408 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001346116 -0.001452335 -0.000070537 2 6 0.000566399 -0.000009643 0.001794484 3 6 -0.000745712 0.001301700 -0.000591740 4 6 -0.001471229 0.000669776 -0.000047057 5 1 0.000029112 0.000188338 0.000062814 6 1 0.000000841 0.000150143 -0.000161080 7 1 -0.000032768 -0.000150614 0.000288859 8 1 0.000186460 -0.000166170 -0.000197380 9 6 -0.001555154 0.002263991 -0.002600816 10 1 -0.000374065 -0.000082782 0.000687746 11 6 0.001569377 -0.003122976 0.000412373 12 1 0.000361988 0.000170514 -0.000040225 13 1 0.000349524 0.000097424 -0.000326055 14 1 0.000030212 0.000291978 0.000224129 15 6 0.001789674 -0.002399392 0.000778765 16 1 0.000072909 -0.000116893 -0.000441210 17 1 0.000224543 0.000063011 0.000307576 18 6 -0.001992536 0.001842804 -0.001777871 19 1 0.000194123 -0.000386788 0.000130131 20 1 -0.000435022 0.000230364 -0.000031878 21 6 -0.002266732 0.002010917 -0.000717579 22 6 0.000279652 0.000306383 0.001240657 23 8 -0.000227947 -0.000164181 -0.000173207 24 8 0.001824956 -0.000945707 0.001066093 25 8 0.000275279 -0.000589863 0.000183007 ------------------------------------------------------------------- Cartesian Forces: Max 0.003122976 RMS 0.001026776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003139878 RMS 0.000470038 Search for a saddle point. Step number 102 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01614 -0.00143 0.00079 0.00447 0.00789 Eigenvalues --- 0.01110 0.01233 0.01393 0.01655 0.01900 Eigenvalues --- 0.02332 0.02802 0.03042 0.03289 0.03395 Eigenvalues --- 0.03879 0.04100 0.04318 0.04615 0.04721 Eigenvalues --- 0.05085 0.05200 0.05386 0.05468 0.05649 Eigenvalues --- 0.05850 0.06240 0.06279 0.06777 0.06948 Eigenvalues --- 0.07043 0.07464 0.07927 0.09398 0.10119 Eigenvalues --- 0.10279 0.10834 0.10861 0.13817 0.14501 Eigenvalues --- 0.15923 0.17439 0.17863 0.20941 0.21523 Eigenvalues --- 0.23761 0.25548 0.28010 0.28149 0.28252 Eigenvalues --- 0.28327 0.28559 0.28894 0.29078 0.29243 Eigenvalues --- 0.29340 0.29376 0.29389 0.30272 0.31571 Eigenvalues --- 0.32277 0.34729 0.38304 0.42459 0.42638 Eigenvalues --- 0.44058 0.68609 0.80596 4.55116 Eigenvectors required to have negative eigenvalues: R2 D45 R21 D39 R9 1 -0.51333 0.23365 0.18705 0.18332 -0.17471 D4 D21 D33 D19 D42 1 0.17149 -0.16996 -0.16713 -0.16689 0.16258 RFO step: Lambda0=4.039304300D-05 Lambda=-1.82119863D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.05440346 RMS(Int)= 0.00324555 Iteration 2 RMS(Cart)= 0.00521284 RMS(Int)= 0.00036340 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00036337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62750 -0.00100 0.00000 0.00052 0.00073 2.62823 R2 4.22287 0.00080 0.00000 -0.07409 -0.07375 4.14913 R3 2.05414 -0.00010 0.00000 0.00032 0.00032 2.05446 R4 2.05395 -0.00018 0.00000 -0.00147 -0.00147 2.05248 R5 7.70933 0.00003 0.00000 0.04418 0.04451 7.75385 R6 2.06295 -0.00017 0.00000 -0.00158 -0.00158 2.06137 R7 2.64433 -0.00224 0.00000 -0.02221 -0.02235 2.62198 R8 2.62521 0.00100 0.00000 0.01496 0.01490 2.64011 R9 8.75508 -0.00015 0.00000 0.24408 0.24372 8.99881 R10 2.06118 0.00043 0.00000 0.00350 0.00350 2.06468 R11 2.63208 0.00162 0.00000 0.01406 0.01410 2.64618 R12 2.05472 -0.00023 0.00000 -0.00162 -0.00162 2.05310 R13 2.05356 -0.00021 0.00000 -0.00075 -0.00075 2.05281 R14 2.04522 -0.00005 0.00000 -0.00057 -0.00057 2.04466 R15 2.53017 -0.00314 0.00000 -0.00072 -0.00057 2.52959 R16 2.81594 0.00056 0.00000 0.00439 0.00438 2.82031 R17 2.04576 -0.00027 0.00000 -0.00257 -0.00257 2.04319 R18 2.81453 0.00066 0.00000 0.00721 0.00732 2.82185 R19 2.05377 0.00002 0.00000 0.00061 0.00061 2.05438 R20 2.05350 0.00019 0.00000 0.00161 0.00161 2.05511 R21 4.17349 -0.00170 0.00000 -0.04587 -0.04609 4.12740 R22 2.05434 0.00016 0.00000 0.00132 0.00132 2.05566 R23 2.05318 0.00001 0.00000 0.00130 0.00130 2.05448 R24 2.63695 -0.00095 0.00000 -0.01441 -0.01459 2.62236 R25 2.26102 0.00231 0.00000 0.01455 0.01455 2.27556 R26 2.63578 -0.00102 0.00000 -0.00720 -0.00730 2.62848 R27 2.26442 -0.00067 0.00000 -0.00177 -0.00177 2.26265 A1 1.79517 0.00015 0.00000 0.02085 0.02005 1.81521 A2 2.09437 0.00005 0.00000 -0.00617 -0.00636 2.08801 A3 2.07866 -0.00001 0.00000 -0.00241 -0.00269 2.07596 A4 1.77409 -0.00017 0.00000 0.01194 0.01247 1.78656 A5 1.57565 -0.00008 0.00000 0.00516 0.00531 1.58096 A6 2.00002 0.00000 0.00000 -0.01064 -0.01090 1.98912 A7 2.38945 0.00009 0.00000 -0.00327 -0.00280 2.38666 A8 2.03863 0.00009 0.00000 0.01170 0.01211 2.05074 A9 2.14332 0.00017 0.00000 -0.01086 -0.01122 2.13209 A10 0.43349 -0.00001 0.00000 -0.01906 -0.01891 0.41459 A11 1.61558 -0.00024 0.00000 0.02091 0.02066 1.63625 A12 2.04223 -0.00025 0.00000 0.00170 0.00161 2.04385 A13 1.98231 0.00038 0.00000 0.00992 0.00830 1.99061 A14 2.04885 0.00027 0.00000 0.01258 0.01150 2.06035 A15 2.13248 -0.00002 0.00000 -0.01439 -0.01459 2.11789 A16 0.62926 0.00008 0.00000 0.04826 0.04870 0.67797 A17 1.74938 -0.00060 0.00000 -0.04521 -0.04531 1.70407 A18 2.05069 -0.00033 0.00000 -0.00158 -0.00046 2.05023 A19 1.80195 -0.00065 0.00000 0.00886 0.00771 1.80966 A20 1.78541 0.00028 0.00000 0.00580 0.00628 1.79169 A21 1.55966 0.00009 0.00000 0.02298 0.02354 1.58320 A22 2.09063 0.00022 0.00000 0.00424 0.00418 2.09481 A23 2.08061 0.00003 0.00000 -0.01370 -0.01388 2.06673 A24 2.00042 -0.00011 0.00000 -0.00976 -0.01016 1.99025 A25 1.42662 -0.00006 0.00000 0.03370 0.03403 1.46064 A26 1.59903 0.00024 0.00000 -0.00576 -0.00582 1.59321 A27 1.73010 -0.00047 0.00000 -0.04110 -0.04172 1.68838 A28 2.26339 0.00009 0.00000 0.00763 0.00718 2.27056 A29 2.13277 -0.00013 0.00000 -0.00397 -0.00370 2.12907 A30 1.88695 0.00004 0.00000 -0.00357 -0.00341 1.88354 A31 1.70354 0.00007 0.00000 -0.01905 -0.01914 1.68440 A32 1.68344 0.00017 0.00000 0.05161 0.05105 1.73449 A33 1.28266 -0.00056 0.00000 -0.05192 -0.05152 1.23113 A34 2.26280 0.00011 0.00000 0.00854 0.00820 2.27100 A35 1.88808 -0.00004 0.00000 -0.00472 -0.00507 1.88301 A36 2.13231 -0.00007 0.00000 -0.00382 -0.00314 2.12917 A37 2.09653 -0.00003 0.00000 -0.01003 -0.00989 2.08665 A38 2.06702 0.00015 0.00000 0.00611 0.00609 2.07311 A39 1.80688 -0.00042 0.00000 0.00595 0.00534 1.81222 A40 1.99715 -0.00003 0.00000 -0.00003 -0.00009 1.99706 A41 1.77652 0.00011 0.00000 0.00334 0.00350 1.78002 A42 1.58491 0.00017 0.00000 -0.00089 -0.00055 1.58436 A43 1.80696 0.00096 0.00000 0.01532 0.01441 1.82137 A44 2.08456 -0.00019 0.00000 0.00658 0.00661 2.09117 A45 2.07970 -0.00011 0.00000 -0.01117 -0.01106 2.06864 A46 1.78448 -0.00034 0.00000 0.00074 0.00090 1.78538 A47 1.58227 -0.00039 0.00000 -0.00525 -0.00474 1.57753 A48 1.99430 0.00016 0.00000 -0.00224 -0.00235 1.99195 A49 1.87635 0.00037 0.00000 0.00598 0.00600 1.88235 A50 2.26570 -0.00019 0.00000 -0.00729 -0.00730 2.25840 A51 2.14109 -0.00017 0.00000 0.00135 0.00134 2.14243 A52 1.87665 0.00039 0.00000 0.00345 0.00366 1.88031 A53 2.26451 -0.00011 0.00000 -0.00211 -0.00221 2.26230 A54 2.14202 -0.00028 0.00000 -0.00135 -0.00145 2.14057 A55 1.89668 -0.00075 0.00000 -0.00118 -0.00127 1.89541 D1 -1.30499 0.00004 0.00000 -0.07276 -0.07281 -1.37780 D2 -1.62825 0.00005 0.00000 -0.05841 -0.05875 -1.68701 D3 1.13975 0.00001 0.00000 -0.05002 -0.05045 1.08930 D4 0.64576 -0.00004 0.00000 -0.04592 -0.04589 0.59986 D5 0.32249 -0.00003 0.00000 -0.03157 -0.03184 0.29066 D6 3.09049 -0.00007 0.00000 -0.02318 -0.02353 3.06696 D7 -3.00889 0.00005 0.00000 -0.09049 -0.09018 -3.09907 D8 2.95103 0.00006 0.00000 -0.07614 -0.07612 2.87492 D9 -0.56415 0.00002 0.00000 -0.06775 -0.06781 -0.63197 D10 -0.04447 0.00002 0.00000 0.07351 0.07377 0.02930 D11 2.13721 0.00011 0.00000 0.08460 0.08467 2.22188 D12 -2.13743 0.00005 0.00000 0.08051 0.08062 -2.05682 D13 -2.22257 -0.00002 0.00000 0.06675 0.06680 -2.15577 D14 -0.04090 0.00007 0.00000 0.07784 0.07770 0.03681 D15 1.96765 0.00000 0.00000 0.07375 0.07365 2.04129 D16 2.04984 0.00002 0.00000 0.07526 0.07540 2.12524 D17 -2.05167 0.00010 0.00000 0.08635 0.08631 -1.96536 D18 -0.04312 0.00004 0.00000 0.08225 0.08225 0.03913 D19 -1.79094 0.00002 0.00000 -0.03526 -0.03569 -1.82663 D20 0.47616 0.00008 0.00000 -0.02942 -0.03012 0.44604 D21 2.37222 0.00012 0.00000 -0.03753 -0.03753 2.33470 D22 -1.04998 -0.00004 0.00000 -0.04220 -0.04232 -1.09230 D23 1.21712 0.00002 0.00000 -0.03636 -0.03675 1.18037 D24 3.11318 0.00007 0.00000 -0.04448 -0.04416 3.06902 D25 1.92110 -0.00004 0.00000 -0.04760 -0.04775 1.87335 D26 -2.09499 0.00002 0.00000 -0.04176 -0.04218 -2.13717 D27 -0.19892 0.00007 0.00000 -0.04988 -0.04959 -0.24851 D28 -1.09501 -0.00017 0.00000 -0.01461 -0.01473 -1.10974 D29 -3.06236 -0.00033 0.00000 -0.02973 -0.02969 -3.09206 D30 0.62411 -0.00009 0.00000 -0.01532 -0.01549 0.60862 D31 1.59218 -0.00013 0.00000 -0.00351 -0.00355 1.58863 D32 -0.37518 -0.00030 0.00000 -0.01862 -0.01851 -0.39369 D33 -2.97189 -0.00005 0.00000 -0.00421 -0.00431 -2.97620 D34 1.67227 -0.00015 0.00000 -0.00422 -0.00435 1.66792 D35 -0.29509 -0.00031 0.00000 -0.01933 -0.01931 -0.31440 D36 -2.89180 -0.00007 0.00000 -0.00493 -0.00511 -2.89691 D37 0.99372 -0.00016 0.00000 -0.08851 -0.08873 0.90499 D38 -0.97423 -0.00016 0.00000 -0.10425 -0.10438 -1.07860 D39 2.68328 -0.00043 0.00000 -0.06019 -0.06070 2.62258 D40 1.68982 0.00005 0.00000 -0.03047 -0.03031 1.65951 D41 -0.27812 0.00006 0.00000 -0.04622 -0.04596 -0.32409 D42 -2.90381 -0.00021 0.00000 -0.00216 -0.00229 -2.90609 D43 -1.10489 0.00037 0.00000 -0.01931 -0.01903 -1.12392 D44 -3.07284 0.00037 0.00000 -0.03506 -0.03468 -3.10752 D45 0.58467 0.00010 0.00000 0.00901 0.00900 0.59367 D46 -1.82016 -0.00008 0.00000 0.01097 0.01195 -1.80821 D47 0.47540 0.00010 0.00000 0.02913 0.02976 0.50515 D48 2.59935 0.00001 0.00000 0.01337 0.01313 2.61248 D49 2.63606 -0.00005 0.00000 -0.00188 -0.00191 2.63415 D50 -1.35156 0.00013 0.00000 0.01628 0.01590 -1.33567 D51 0.77239 0.00004 0.00000 0.00052 -0.00073 0.77166 D52 0.48390 -0.00032 0.00000 -0.03480 -0.03381 0.45009 D53 2.77945 -0.00014 0.00000 -0.01665 -0.01600 2.76346 D54 -1.37978 -0.00023 0.00000 -0.03241 -0.03262 -1.41240 D55 3.12169 -0.00027 0.00000 -0.04719 -0.04732 3.07437 D56 -0.55967 -0.00010 0.00000 -0.05510 -0.05509 -0.61476 D57 1.15841 -0.00009 0.00000 -0.05071 -0.05061 1.10780 D58 0.91507 -0.00022 0.00000 -0.00945 -0.00973 0.90535 D59 -2.76629 -0.00005 0.00000 -0.01737 -0.01750 -2.78379 D60 -1.04820 -0.00004 0.00000 -0.01298 -0.01302 -1.06123 D61 0.32732 -0.00007 0.00000 -0.03867 -0.03837 0.28896 D62 2.92915 0.00011 0.00000 -0.04658 -0.04614 2.88301 D63 -1.63595 0.00011 0.00000 -0.04219 -0.04166 -1.67762 D64 0.44565 0.00002 0.00000 0.00866 0.00757 0.45322 D65 -1.38603 -0.00032 0.00000 -0.04694 -0.04739 -1.43342 D66 1.75560 -0.00055 0.00000 -0.05208 -0.05261 1.70299 D67 1.85238 0.00013 0.00000 0.04696 0.04644 1.89882 D68 0.02069 -0.00021 0.00000 -0.00864 -0.00852 0.01218 D69 -3.12087 -0.00045 0.00000 -0.01379 -0.01373 -3.13460 D70 -1.30227 0.00043 0.00000 0.05432 0.05375 -1.24852 D71 -3.13395 0.00010 0.00000 -0.00129 -0.00121 -3.13516 D72 0.00767 -0.00014 0.00000 -0.00643 -0.00642 0.00125 D73 -1.66452 -0.00002 0.00000 0.02027 0.02021 -1.64430 D74 1.46699 -0.00004 0.00000 0.02478 0.02474 1.49172 D75 3.11873 0.00036 0.00000 0.00619 0.00612 3.12485 D76 -0.03295 0.00034 0.00000 0.01070 0.01064 -0.02231 D77 -0.01099 0.00008 0.00000 -0.00060 -0.00057 -0.01156 D78 3.12052 0.00006 0.00000 0.00391 0.00395 3.12447 D79 1.61693 0.00006 0.00000 -0.02448 -0.02443 1.59250 D80 -1.52147 0.00003 0.00000 -0.02367 -0.02362 -1.54509 D81 -0.00186 0.00014 0.00000 0.01128 0.01128 0.00942 D82 -3.14026 0.00011 0.00000 0.01209 0.01209 -3.12817 D83 3.13976 -0.00007 0.00000 0.00660 0.00658 -3.13685 D84 0.00136 -0.00010 0.00000 0.00741 0.00739 0.00875 D85 -0.06097 -0.00002 0.00000 0.07004 0.07012 0.00915 D86 2.11569 0.00003 0.00000 0.08431 0.08428 2.19998 D87 -2.15990 0.00006 0.00000 0.08080 0.08081 -2.07909 D88 -2.24741 0.00014 0.00000 0.07719 0.07730 -2.17011 D89 -0.07075 0.00019 0.00000 0.09146 0.09146 0.02071 D90 1.93684 0.00022 0.00000 0.08795 0.08799 2.02483 D91 2.02552 0.00012 0.00000 0.07705 0.07712 2.10264 D92 -2.08101 0.00017 0.00000 0.09131 0.09129 -1.98972 D93 -0.07342 0.00020 0.00000 0.08781 0.08782 0.01440 D94 0.00970 0.00001 0.00000 0.00780 0.00778 0.01748 D95 -3.12269 0.00003 0.00000 0.00375 0.00369 -3.11900 D96 -0.00518 -0.00009 0.00000 -0.01155 -0.01154 -0.01673 D97 3.13349 -0.00006 0.00000 -0.01230 -0.01228 3.12120 Item Value Threshold Converged? Maximum Force 0.003140 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.258607 0.001800 NO RMS Displacement 0.056017 0.001200 NO Predicted change in Energy=-7.268184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.860956 -1.342367 0.395149 2 6 0 -0.475604 -1.389861 0.281713 3 6 0 -1.014561 1.338078 0.963451 4 6 0 -2.277690 0.741340 0.947655 5 1 0 -2.477711 -1.476251 -0.490079 6 1 0 -2.325410 -1.690325 1.313232 7 1 0 -3.011790 1.042167 0.205374 8 1 0 -2.708992 0.419104 1.891154 9 6 0 2.333867 -0.300218 -2.503151 10 1 0 2.381887 -1.363862 -2.695634 11 6 0 1.515808 0.631222 -3.008184 12 1 0 0.706121 0.536266 -3.718399 13 1 0 -0.681191 1.859105 0.062825 14 1 0 -0.047993 -1.282898 -0.716094 15 6 0 -0.033824 0.943251 1.881656 16 1 0 0.959161 1.382479 1.827719 17 1 0 -0.341595 0.648988 2.882345 18 6 0 0.362603 -1.139986 1.358797 19 1 0 1.441086 -1.141944 1.216688 20 1 0 0.044186 -1.456745 2.348870 21 6 0 3.267985 0.374536 -1.554719 22 6 0 1.890613 1.945643 -2.406816 23 8 0 2.963043 1.728293 -1.548131 24 8 0 4.145369 -0.098910 -0.879375 25 8 0 1.407362 3.028063 -2.575538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390800 0.000000 3 C 2.867775 2.863021 0.000000 4 C 2.195624 2.869323 1.397084 0.000000 5 H 1.087171 2.147454 3.489126 2.650433 0.000000 6 H 1.086126 2.139181 3.318418 2.459455 1.822349 7 H 2.654513 3.514660 2.156657 1.086453 2.666707 8 H 2.461702 3.294037 2.139216 1.086300 3.052234 9 C 5.204109 4.103158 5.090512 5.853150 5.346662 10 H 5.249298 4.126806 5.676728 6.278304 5.337865 11 C 5.184618 4.344412 4.761963 5.481917 5.170154 12 H 5.200041 4.594272 5.052065 5.542314 4.960753 13 H 3.428076 3.262814 1.092579 2.140357 3.828548 14 H 2.127259 1.090829 3.259546 3.440516 2.447855 15 C 3.282097 2.863285 1.400297 2.438865 4.177523 16 H 4.174937 3.483469 2.155113 3.415082 5.035535 17 H 3.529885 3.307287 2.147064 2.738616 4.522485 18 C 2.431828 1.387493 2.862460 3.267961 3.405701 19 H 3.408603 2.146938 3.499263 4.177132 4.287398 20 H 2.731240 2.132556 3.294141 3.490859 3.797364 21 C 5.749416 4.527697 5.060612 6.095157 6.129592 22 C 5.721564 4.894155 4.490865 5.484303 5.870732 23 O 6.039557 4.989539 4.720343 5.887980 6.402373 24 O 6.264705 4.936402 5.664434 6.730509 6.775972 25 O 6.213496 5.588156 4.609360 5.587629 6.303314 6 7 8 9 10 6 H 0.000000 7 H 3.027373 0.000000 8 H 2.220545 1.822567 0.000000 9 C 6.181103 6.141185 6.727389 0.000000 10 H 6.191626 6.580014 7.080583 1.081986 0.000000 11 C 6.230504 5.567313 6.472824 1.338603 2.197303 12 H 6.282134 5.429070 6.568395 2.196836 2.732165 13 H 4.106754 2.473742 3.086805 4.509710 5.232501 14 H 3.077464 3.878031 4.095787 3.135680 3.135197 15 C 3.536975 3.418770 2.726049 5.136021 5.666571 16 H 4.527166 4.303054 3.793081 4.845381 5.479714 17 H 3.445289 3.801409 2.576795 6.087910 6.525548 18 C 2.744150 4.180754 3.485522 4.416529 4.534980 19 H 3.807431 5.061740 4.484967 3.916984 4.029966 20 H 2.596553 4.492008 3.362782 5.488379 5.560621 21 C 6.616258 6.555855 6.899296 1.492446 2.260285 22 C 6.695810 5.627910 6.477595 2.291211 3.358213 23 O 6.916797 6.264518 6.761260 2.328687 3.349019 24 O 7.015063 7.328278 7.411237 2.441047 2.829977 25 O 7.163749 5.586247 6.610777 3.455591 4.500348 11 12 13 14 15 11 C 0.000000 12 H 1.081210 0.000000 13 H 3.970592 4.239363 0.000000 14 H 3.370906 3.590527 3.298460 0.000000 15 C 5.138994 5.663371 2.136824 3.421147 0.000000 16 H 4.925464 5.616006 2.456171 3.819631 1.087130 17 H 6.176454 6.684328 3.086972 4.094770 1.087516 18 C 4.851554 5.357774 3.429809 2.119949 2.184127 19 H 4.582493 5.264185 3.852500 2.443946 2.639239 20 H 5.934923 6.420437 4.092314 3.071274 2.446294 21 C 2.290976 3.357203 4.518450 3.800802 4.799381 22 C 1.493260 2.260446 3.566623 4.127980 4.806167 23 O 2.330195 3.350326 3.986570 4.338882 4.621790 24 O 3.461142 4.504656 5.293132 4.360364 5.116156 25 O 2.437989 2.829650 3.562229 4.915280 5.127381 16 17 18 19 20 16 H 0.000000 17 H 1.828172 0.000000 18 C 2.634122 2.453063 0.000000 19 H 2.641651 3.026516 1.087807 0.000000 20 H 3.028196 2.206248 1.087185 1.825450 0.000000 21 C 4.217523 5.726424 4.384472 3.649379 5.383724 22 C 4.372189 5.885515 5.102525 4.781741 6.132054 23 O 3.941001 5.631576 4.841440 4.266009 5.818145 24 O 4.435627 5.902773 4.516920 3.576947 5.393050 25 O 4.722022 6.205427 5.826074 5.636583 6.798643 21 22 23 24 25 21 C 0.000000 22 C 2.256457 0.000000 23 O 1.387692 1.390930 0.000000 24 O 1.204177 3.405465 2.276795 0.000000 25 O 3.397822 1.197343 2.272688 4.489054 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.124725 -0.374614 -1.376062 2 6 0 -2.020628 -1.082537 -0.913311 3 6 0 -2.165273 1.180925 0.833889 4 6 0 -3.258287 1.347199 -0.020229 5 1 0 -3.087572 0.100801 -2.353068 6 1 0 -4.118405 -0.698514 -1.080499 7 1 0 -3.288755 2.188847 -0.706583 8 1 0 -4.235939 1.019420 0.321539 9 6 0 2.060668 -0.784514 -1.213494 10 1 0 1.950083 -1.606985 -1.907761 11 6 0 1.979200 0.535450 -1.420660 12 1 0 1.774104 1.086968 -2.327731 13 1 0 -1.238373 1.705539 0.590239 14 1 0 -1.066191 -0.909726 -1.412405 15 6 0 -2.078296 0.084586 1.700670 16 1 0 -1.186234 -0.049981 2.307274 17 1 0 -2.990307 -0.300884 2.150492 18 6 0 -1.977935 -1.635558 0.358492 19 1 0 -1.077125 -2.142074 0.698062 20 1 0 -2.897133 -2.030501 0.784010 21 6 0 2.359099 -1.004873 0.232112 22 6 0 2.223705 1.220382 -0.116470 23 8 0 2.460034 0.238515 0.839967 24 8 0 2.495666 -2.037996 0.835474 25 8 0 2.228885 2.389281 0.142912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0497817 0.4196691 0.3770718 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 735.4744658936 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.009943 0.005294 -0.002409 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832934207 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002978479 -0.000778079 -0.001244030 2 6 -0.001081449 -0.002115027 -0.003976547 3 6 -0.000071611 -0.001927989 0.004326390 4 6 0.003125694 0.002742123 -0.000094876 5 1 -0.000005033 -0.000198205 -0.000200677 6 1 0.000009302 0.000672978 0.000797001 7 1 0.000169158 -0.000074109 -0.001022343 8 1 0.000031014 -0.000403304 0.000334204 9 6 -0.000707039 0.003097991 -0.001105569 10 1 -0.000400963 -0.000141018 0.000145531 11 6 0.003065639 -0.000959039 0.002431211 12 1 -0.000329478 -0.000248085 -0.000529617 13 1 -0.000597463 -0.001333322 0.000368726 14 1 -0.000635587 0.001436231 -0.000629506 15 6 -0.002280777 0.001467559 -0.003789218 16 1 -0.000180314 0.000442759 0.000312200 17 1 0.000102075 -0.000003004 -0.000773891 18 6 0.004378041 -0.000099398 0.005420194 19 1 -0.000147077 0.000172456 0.000083478 20 1 0.000331285 0.000178895 -0.000045589 21 6 0.007371039 -0.006954642 0.005104619 22 6 -0.002254974 -0.000747142 -0.001761181 23 8 0.000432069 0.000773636 0.001336656 24 8 -0.006935031 0.003975759 -0.005334615 25 8 -0.000410042 0.001021977 -0.000152549 ------------------------------------------------------------------- Cartesian Forces: Max 0.007371039 RMS 0.002347057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009606800 RMS 0.001070527 Search for a saddle point. Step number 103 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 98 100 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01364 -0.00401 0.00199 0.00435 0.00791 Eigenvalues --- 0.01054 0.01209 0.01336 0.01566 0.01767 Eigenvalues --- 0.02338 0.02826 0.02953 0.03285 0.03400 Eigenvalues --- 0.03879 0.04096 0.04313 0.04632 0.04747 Eigenvalues --- 0.05096 0.05205 0.05393 0.05475 0.05653 Eigenvalues --- 0.05852 0.06251 0.06285 0.06794 0.06966 Eigenvalues --- 0.07047 0.07467 0.07898 0.09417 0.10074 Eigenvalues --- 0.10286 0.10829 0.10878 0.13841 0.14445 Eigenvalues --- 0.16042 0.17476 0.17950 0.20682 0.21566 Eigenvalues --- 0.23813 0.25547 0.28007 0.28146 0.28250 Eigenvalues --- 0.28303 0.28567 0.28897 0.29080 0.29243 Eigenvalues --- 0.29343 0.29376 0.29393 0.30259 0.31647 Eigenvalues --- 0.32309 0.35042 0.38332 0.42487 0.42660 Eigenvalues --- 0.44004 0.68838 0.80616 4.54184 Eigenvectors required to have negative eigenvalues: R2 R9 R21 D45 D33 1 -0.47599 -0.27980 0.20889 0.20558 -0.20428 D39 D36 D21 D19 D9 1 0.17981 -0.16294 -0.15964 -0.15962 -0.15450 RFO step: Lambda0=4.110262953D-06 Lambda=-4.24636431D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.04863212 RMS(Int)= 0.00294856 Iteration 2 RMS(Cart)= 0.00412955 RMS(Int)= 0.00071582 Iteration 3 RMS(Cart)= 0.00001704 RMS(Int)= 0.00071575 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00071575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62823 0.00214 0.00000 0.01198 0.01173 2.63996 R2 4.14913 0.00012 0.00000 -0.04284 -0.04326 4.10586 R3 2.05446 0.00019 0.00000 0.00074 0.00074 2.05520 R4 2.05248 0.00045 0.00000 0.00241 0.00241 2.05489 R5 7.75385 -0.00022 0.00000 0.13017 0.12961 7.88346 R6 2.06137 0.00047 0.00000 0.00147 0.00147 2.06284 R7 2.62198 0.00614 0.00000 0.01782 0.01783 2.63981 R8 2.64011 -0.00316 0.00000 -0.00568 -0.00564 2.63447 R9 8.99881 -0.00003 0.00000 0.22952 0.23019 9.22900 R10 2.06468 -0.00112 0.00000 -0.00463 -0.00463 2.06004 R11 2.64618 -0.00375 0.00000 -0.02286 -0.02290 2.62328 R12 2.05310 0.00056 0.00000 0.00292 0.00292 2.05602 R13 2.05281 0.00040 0.00000 0.00205 0.00205 2.05486 R14 2.04466 0.00010 0.00000 0.00159 0.00159 2.04624 R15 2.52959 -0.00228 0.00000 -0.00177 -0.00108 2.52851 R16 2.82031 -0.00090 0.00000 -0.00473 -0.00462 2.81570 R17 2.04319 0.00062 0.00000 0.00332 0.00332 2.04651 R18 2.82185 -0.00094 0.00000 -0.00647 -0.00632 2.81553 R19 2.05438 0.00000 0.00000 -0.00036 -0.00036 2.05402 R20 2.05511 -0.00074 0.00000 -0.00234 -0.00234 2.05277 R21 4.12740 0.00069 0.00000 -0.00018 -0.00022 4.12718 R22 2.05566 -0.00016 0.00000 -0.00103 -0.00103 2.05463 R23 2.05448 -0.00019 0.00000 -0.00188 -0.00188 2.05260 R24 2.62236 0.00140 0.00000 0.01833 0.01798 2.64034 R25 2.27556 -0.00961 0.00000 -0.02279 -0.02279 2.25277 R26 2.62848 0.00159 0.00000 0.00938 0.00905 2.63753 R27 2.26265 0.00111 0.00000 0.00113 0.00113 2.26378 A1 1.81521 -0.00121 0.00000 -0.00045 -0.00115 1.81407 A2 2.08801 -0.00001 0.00000 -0.00616 -0.00601 2.08200 A3 2.07596 0.00024 0.00000 -0.00842 -0.00847 2.06749 A4 1.78656 0.00072 0.00000 0.00653 0.00627 1.79283 A5 1.58096 0.00000 0.00000 0.01487 0.01575 1.59672 A6 1.98912 0.00006 0.00000 0.00407 0.00382 1.99294 A7 2.38666 -0.00009 0.00000 0.05793 0.05904 2.44569 A8 2.05074 -0.00051 0.00000 -0.00624 -0.00749 2.04325 A9 2.13209 0.00039 0.00000 -0.00056 0.00009 2.13218 A10 0.41459 0.00040 0.00000 0.04757 0.05033 0.46492 A11 1.63625 -0.00046 0.00000 -0.05129 -0.05231 1.58394 A12 2.04385 -0.00001 0.00000 0.00368 0.00356 2.04741 A13 1.99061 -0.00023 0.00000 0.00656 0.00663 1.99724 A14 2.06035 -0.00076 0.00000 -0.01141 -0.01212 2.04824 A15 2.11789 0.00125 0.00000 0.01194 0.01227 2.13016 A16 0.67797 -0.00013 0.00000 0.02286 0.02391 0.70188 A17 1.70407 -0.00044 0.00000 -0.03897 -0.03969 1.66439 A18 2.05023 -0.00050 0.00000 -0.00426 -0.00395 2.04628 A19 1.80966 0.00121 0.00000 0.01238 0.01211 1.82177 A20 1.79169 -0.00084 0.00000 0.00045 0.00021 1.79190 A21 1.58320 -0.00041 0.00000 0.01355 0.01414 1.59734 A22 2.09481 -0.00025 0.00000 -0.01092 -0.01097 2.08383 A23 2.06673 -0.00012 0.00000 -0.00359 -0.00372 2.06301 A24 1.99025 0.00037 0.00000 0.00093 0.00076 1.99102 A25 1.46064 0.00018 0.00000 0.01243 0.01316 1.47380 A26 1.59321 -0.00021 0.00000 -0.01751 -0.01818 1.57502 A27 1.68838 -0.00039 0.00000 -0.01605 -0.01625 1.67213 A28 2.27056 -0.00041 0.00000 0.00188 0.00217 2.27273 A29 2.12907 -0.00041 0.00000 -0.00603 -0.00632 2.12275 A30 1.88354 0.00082 0.00000 0.00425 0.00406 1.88760 A31 1.68440 0.00034 0.00000 -0.01551 -0.01590 1.66850 A32 1.73449 0.00023 0.00000 0.03897 0.03872 1.77320 A33 1.23113 -0.00062 0.00000 -0.02467 -0.02383 1.20730 A34 2.27100 -0.00055 0.00000 -0.00316 -0.00289 2.26811 A35 1.88301 0.00091 0.00000 0.00642 0.00607 1.88907 A36 2.12917 -0.00037 0.00000 -0.00324 -0.00317 2.12600 A37 2.08665 -0.00022 0.00000 0.00189 0.00196 2.08861 A38 2.07311 -0.00020 0.00000 0.00242 0.00250 2.07561 A39 1.81222 0.00136 0.00000 0.00297 0.00241 1.81462 A40 1.99706 0.00015 0.00000 -0.00171 -0.00180 1.99526 A41 1.78002 -0.00021 0.00000 -0.00229 -0.00248 1.77753 A42 1.58436 -0.00071 0.00000 -0.00626 -0.00559 1.57877 A43 1.82137 -0.00192 0.00000 -0.00696 -0.00743 1.81394 A44 2.09117 0.00027 0.00000 0.00253 0.00267 2.09384 A45 2.06864 0.00037 0.00000 0.00300 0.00294 2.07159 A46 1.78538 0.00075 0.00000 0.00516 0.00473 1.79010 A47 1.57753 0.00063 0.00000 -0.00826 -0.00740 1.57012 A48 1.99195 -0.00030 0.00000 -0.00028 -0.00036 1.99159 A49 1.88235 -0.00062 0.00000 -0.00664 -0.00634 1.87601 A50 2.25840 0.00055 0.00000 0.00796 0.00781 2.26620 A51 2.14243 0.00007 0.00000 -0.00132 -0.00147 2.14095 A52 1.88031 -0.00071 0.00000 -0.00466 -0.00429 1.87602 A53 2.26230 0.00039 0.00000 0.00238 0.00220 2.26450 A54 2.14057 0.00031 0.00000 0.00227 0.00209 2.14265 A55 1.89541 -0.00040 0.00000 0.00063 0.00049 1.89589 D1 -1.37780 0.00005 0.00000 0.01445 0.01390 -1.36390 D2 -1.68701 0.00000 0.00000 0.01612 0.01868 -1.66832 D3 1.08930 -0.00045 0.00000 0.00708 0.00764 1.09694 D4 0.59986 0.00008 0.00000 0.01918 0.01786 0.61773 D5 0.29066 0.00003 0.00000 0.02084 0.02264 0.31330 D6 3.06696 -0.00041 0.00000 0.01181 0.01161 3.07857 D7 -3.09907 0.00069 0.00000 -0.00017 -0.00128 -3.10035 D8 2.87492 0.00064 0.00000 0.00150 0.00350 2.87841 D9 -0.63197 0.00019 0.00000 -0.00753 -0.00754 -0.63951 D10 0.02930 -0.00022 0.00000 -0.02438 -0.02428 0.00502 D11 2.22188 -0.00035 0.00000 -0.03085 -0.03105 2.19083 D12 -2.05682 -0.00017 0.00000 -0.02641 -0.02660 -2.08342 D13 -2.15577 -0.00001 0.00000 -0.02026 -0.01990 -2.17567 D14 0.03681 -0.00013 0.00000 -0.02674 -0.02667 0.01013 D15 2.04129 0.00005 0.00000 -0.02230 -0.02223 2.01907 D16 2.12524 -0.00016 0.00000 -0.02884 -0.02862 2.09663 D17 -1.96536 -0.00028 0.00000 -0.03532 -0.03539 -2.00075 D18 0.03913 -0.00010 0.00000 -0.03088 -0.03094 0.00818 D19 -1.82663 0.00021 0.00000 -0.06682 -0.06739 -1.89402 D20 0.44604 -0.00019 0.00000 -0.06351 -0.06386 0.38218 D21 2.33470 0.00059 0.00000 -0.06253 -0.06277 2.27192 D22 -1.09230 -0.00022 0.00000 -0.16617 -0.16407 -1.25637 D23 1.18037 -0.00062 0.00000 -0.16287 -0.16054 1.01983 D24 3.06902 0.00016 0.00000 -0.16189 -0.15945 2.90957 D25 1.87335 0.00043 0.00000 -0.06294 -0.06384 1.80951 D26 -2.13717 0.00003 0.00000 -0.05964 -0.06031 -2.19748 D27 -0.24851 0.00081 0.00000 -0.05865 -0.05922 -0.30774 D28 -1.10974 0.00030 0.00000 0.01012 0.00942 -1.10031 D29 -3.09206 0.00062 0.00000 0.00737 0.00750 -3.08455 D30 0.60862 0.00005 0.00000 -0.00276 -0.00274 0.60587 D31 1.58863 -0.00002 0.00000 0.03657 0.03729 1.62593 D32 -0.39369 0.00030 0.00000 0.03382 0.03537 -0.35831 D33 -2.97620 -0.00028 0.00000 0.02369 0.02513 -2.95107 D34 1.66792 -0.00024 0.00000 -0.00083 -0.00382 1.66410 D35 -0.31440 0.00008 0.00000 -0.00358 -0.00574 -0.32014 D36 -2.89691 -0.00050 0.00000 -0.01371 -0.01598 -2.91289 D37 0.90499 -0.00008 0.00000 -0.02243 -0.02365 0.88134 D38 -1.07860 0.00022 0.00000 -0.02647 -0.02704 -1.10565 D39 2.62258 0.00010 0.00000 -0.00035 -0.00107 2.62151 D40 1.65951 -0.00036 0.00000 0.00456 0.00412 1.66363 D41 -0.32409 -0.00006 0.00000 0.00052 0.00073 -0.32336 D42 -2.90609 -0.00018 0.00000 0.02664 0.02670 -2.87939 D43 -1.12392 -0.00025 0.00000 0.01737 0.01690 -1.10702 D44 -3.10752 0.00006 0.00000 0.01333 0.01351 -3.09401 D45 0.59367 -0.00007 0.00000 0.03944 0.03948 0.63315 D46 -1.80821 -0.00036 0.00000 -0.02426 -0.02449 -1.83270 D47 0.50515 -0.00076 0.00000 -0.02076 -0.02093 0.48422 D48 2.61248 -0.00121 0.00000 -0.03595 -0.03657 2.57591 D49 2.63415 0.00060 0.00000 -0.00111 -0.00132 2.63283 D50 -1.33567 0.00020 0.00000 0.00239 0.00223 -1.33344 D51 0.77166 -0.00025 0.00000 -0.01279 -0.01341 0.75825 D52 0.45009 0.00074 0.00000 -0.03294 -0.03294 0.41714 D53 2.76346 0.00034 0.00000 -0.02944 -0.02939 2.73406 D54 -1.41240 -0.00010 0.00000 -0.04462 -0.04503 -1.45743 D55 3.07437 0.00036 0.00000 -0.00806 -0.00817 3.06620 D56 -0.61476 -0.00013 0.00000 -0.00341 -0.00339 -0.61815 D57 1.10780 -0.00024 0.00000 -0.00827 -0.00777 1.10003 D58 0.90535 0.00030 0.00000 0.00877 0.00899 0.91434 D59 -2.78379 -0.00018 0.00000 0.01343 0.01378 -2.77001 D60 -1.06123 -0.00029 0.00000 0.00856 0.00939 -1.05183 D61 0.28896 0.00053 0.00000 0.00611 0.00621 0.29517 D62 2.88301 0.00004 0.00000 0.01076 0.01099 2.89400 D63 -1.67762 -0.00007 0.00000 0.00589 0.00661 -1.67101 D64 0.45322 0.00011 0.00000 0.01369 0.01272 0.46594 D65 -1.43342 -0.00029 0.00000 -0.02397 -0.02432 -1.45774 D66 1.70299 -0.00043 0.00000 -0.01685 -0.01726 1.68573 D67 1.89882 0.00021 0.00000 0.01500 0.01435 1.91317 D68 0.01218 -0.00019 0.00000 -0.02266 -0.02269 -0.01051 D69 -3.13460 -0.00033 0.00000 -0.01553 -0.01564 3.13295 D70 -1.24852 0.00054 0.00000 0.03607 0.03561 -1.21291 D71 -3.13516 0.00014 0.00000 -0.00159 -0.00143 -3.13659 D72 0.00125 0.00000 0.00000 0.00554 0.00563 0.00688 D73 -1.64430 0.00031 0.00000 0.01907 0.01977 -1.62453 D74 1.49172 0.00010 0.00000 0.01884 0.01945 1.51118 D75 3.12485 0.00037 0.00000 0.01481 0.01474 3.13959 D76 -0.02231 0.00016 0.00000 0.01457 0.01442 -0.00789 D77 -0.01156 0.00007 0.00000 -0.00422 -0.00436 -0.01592 D78 3.12447 -0.00014 0.00000 -0.00446 -0.00468 3.11979 D79 1.59250 -0.00022 0.00000 -0.03234 -0.03274 1.55976 D80 -1.54509 -0.00007 0.00000 -0.03044 -0.03078 -1.57588 D81 0.00942 -0.00007 0.00000 -0.00506 -0.00500 0.00441 D82 -3.12817 0.00007 0.00000 -0.00316 -0.00305 -3.13122 D83 -3.13685 -0.00020 0.00000 0.00136 0.00136 -3.13549 D84 0.00875 -0.00005 0.00000 0.00326 0.00331 0.01206 D85 0.00915 0.00035 0.00000 -0.00826 -0.00828 0.00087 D86 2.19998 0.00014 0.00000 -0.00613 -0.00642 2.19356 D87 -2.07909 0.00007 0.00000 -0.00787 -0.00809 -2.08719 D88 -2.17011 0.00011 0.00000 -0.01063 -0.01039 -2.18050 D89 0.02071 -0.00010 0.00000 -0.00850 -0.00853 0.01219 D90 2.02483 -0.00017 0.00000 -0.01023 -0.01020 2.01462 D91 2.10264 0.00014 0.00000 -0.00710 -0.00693 2.09571 D92 -1.98972 -0.00006 0.00000 -0.00496 -0.00507 -1.99478 D93 0.01440 -0.00013 0.00000 -0.00670 -0.00674 0.00766 D94 0.01748 -0.00012 0.00000 0.00093 0.00110 0.01858 D95 -3.11900 0.00007 0.00000 0.00111 0.00136 -3.11764 D96 -0.01673 0.00013 0.00000 0.00234 0.00219 -0.01454 D97 3.12120 -0.00001 0.00000 0.00061 0.00040 3.12161 Item Value Threshold Converged? Maximum Force 0.009607 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.207286 0.001800 NO RMS Displacement 0.050588 0.001200 NO Predicted change in Energy=-1.138525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.911992 -1.320760 0.419093 2 6 0 -0.525787 -1.373236 0.253821 3 6 0 -1.031436 1.332816 1.012319 4 6 0 -2.292127 0.737800 1.000970 5 1 0 -2.556362 -1.447488 -0.447813 6 1 0 -2.337439 -1.691774 1.348490 7 1 0 -3.028511 1.060816 0.268072 8 1 0 -2.719507 0.421247 1.949412 9 6 0 2.412288 -0.301504 -2.507080 10 1 0 2.491579 -1.367785 -2.678161 11 6 0 1.584439 0.600825 -3.046332 12 1 0 0.805218 0.474122 -3.787666 13 1 0 -0.721552 1.867024 0.114003 14 1 0 -0.140815 -1.239164 -0.758814 15 6 0 -0.032406 0.925364 1.885799 16 1 0 0.957981 1.367476 1.814329 17 1 0 -0.308024 0.604694 2.886403 18 6 0 0.358362 -1.145096 1.311008 19 1 0 1.430661 -1.142327 1.131263 20 1 0 0.076277 -1.474070 2.307005 21 6 0 3.289898 0.400162 -1.528522 22 6 0 1.892536 1.931095 -2.450252 23 8 0 2.941036 1.752999 -1.546390 24 8 0 4.145597 -0.034403 -0.821361 25 8 0 1.381860 2.996336 -2.649084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397008 0.000000 3 C 2.858104 2.855471 0.000000 4 C 2.172730 2.852133 1.394100 0.000000 5 H 1.087565 2.149659 3.491056 2.635200 0.000000 6 H 1.087399 2.140526 3.311616 2.454721 1.826008 7 H 2.634639 3.491194 2.148533 1.087998 2.650850 8 H 2.455309 3.302666 2.135107 1.087383 3.043924 9 C 5.319846 4.171746 5.188102 5.959706 5.499213 10 H 5.383923 4.207261 5.772739 6.391662 5.519285 11 C 5.284570 4.386453 4.883774 5.605995 5.300388 12 H 5.319930 4.638742 5.210615 5.709126 5.113456 13 H 3.416459 3.249178 1.090128 2.128042 3.829903 14 H 2.128658 1.091607 3.247336 3.410772 2.444378 15 C 3.275537 2.861878 1.388181 2.434018 4.176904 16 H 4.172534 3.485435 2.145275 3.408995 5.039039 17 H 3.516775 3.300018 2.136745 2.740299 4.514806 18 C 2.445582 1.396929 2.856711 3.265963 3.417675 19 H 3.422331 2.156598 3.493193 4.172650 4.299181 20 H 2.746075 2.142012 3.283573 3.493914 3.810579 21 C 5.815018 4.569588 5.098984 6.137698 6.225793 22 C 5.769067 4.907025 4.571318 5.553944 5.934415 23 O 6.071490 5.003296 4.743846 5.908102 6.455337 24 O 6.315680 4.976979 5.659800 6.735093 6.859489 25 O 6.237025 5.582037 4.690114 5.649961 6.332674 6 7 8 9 10 6 H 0.000000 7 H 3.036714 0.000000 8 H 2.229785 1.825222 0.000000 9 C 6.273610 6.257769 6.835057 0.000000 10 H 6.295896 6.711913 7.195170 1.082825 0.000000 11 C 6.320727 5.698786 6.596487 1.338030 2.198608 12 H 6.399024 5.611657 6.733539 2.196400 2.732660 13 H 4.098792 2.448625 3.074219 4.625315 5.346436 14 H 3.077457 3.831864 4.091588 3.233261 3.260359 15 C 3.528640 3.407643 2.734720 5.174855 5.697260 16 H 4.520599 4.286848 3.799673 4.855417 5.478690 17 H 3.428917 3.803256 2.593618 6.108269 6.533975 18 C 2.750928 4.174286 3.512017 4.416792 4.529202 19 H 3.814140 5.048083 4.509769 3.861103 3.960820 20 H 2.606180 4.496955 3.396543 5.477889 5.540475 21 C 6.657351 6.602007 6.943300 1.490003 2.254911 22 C 6.741536 5.688881 6.550391 2.293004 3.360566 23 O 6.936072 6.277490 6.784979 2.328837 3.349957 24 O 7.034550 7.338541 7.417172 2.432560 2.821593 25 O 7.196677 5.630933 6.678207 3.457991 4.503096 11 12 13 14 15 11 C 0.000000 12 H 1.082966 0.000000 13 H 4.112003 4.415227 0.000000 14 H 3.405114 3.606144 3.278333 0.000000 15 C 5.200522 5.752691 2.121535 3.419198 0.000000 16 H 4.960466 5.674836 2.441616 3.824001 1.086940 17 H 6.227260 6.767537 3.074197 4.088444 1.086279 18 C 4.851588 5.368242 3.416417 2.131241 2.184008 19 H 4.529296 5.215358 3.837061 2.459940 2.642960 20 H 5.936157 6.439862 4.075378 3.082459 2.438547 21 C 2.291856 3.358994 4.576167 3.879386 4.792821 22 C 1.489917 2.256924 3.662372 4.128683 4.849561 23 O 2.327592 3.349711 4.022991 4.367050 4.615871 24 O 3.451599 4.496186 5.308434 4.452942 5.070067 25 O 2.436661 2.826739 3.651621 4.881713 5.182107 16 17 18 19 20 16 H 0.000000 17 H 1.825910 0.000000 18 C 2.631710 2.446979 0.000000 19 H 2.643693 3.025826 1.087263 0.000000 20 H 3.015712 2.191952 1.086189 1.823946 0.000000 21 C 4.189055 5.698985 4.364018 3.593117 5.343348 22 C 4.402012 5.922980 5.095460 4.741993 6.125801 23 O 3.921169 5.614681 4.820154 4.223029 5.785281 24 O 4.367266 5.830154 4.485954 3.522941 5.330917 25 O 4.770210 6.262369 5.820768 5.605527 6.800875 21 22 23 24 25 21 C 0.000000 22 C 2.268471 0.000000 23 O 1.397209 1.395720 0.000000 24 O 1.192117 3.404812 2.274080 0.000000 25 O 3.411215 1.197942 2.278783 4.490456 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.169044 -0.308617 -1.385002 2 6 0 -2.033003 -1.014834 -0.982139 3 6 0 -2.214458 1.132847 0.890894 4 6 0 -3.306613 1.321228 0.045186 5 1 0 -3.161498 0.211060 -2.340343 6 1 0 -4.145391 -0.686505 -1.091089 7 1 0 -3.340078 2.199370 -0.596285 8 1 0 -4.282668 0.981041 0.382813 9 6 0 2.126401 -0.784913 -1.205661 10 1 0 2.029630 -1.611003 -1.899003 11 6 0 2.047817 0.534008 -1.416844 12 1 0 1.877180 1.082339 -2.335011 13 1 0 -1.304510 1.689219 0.665451 14 1 0 -1.094672 -0.775488 -1.485980 15 6 0 -2.088237 0.005545 1.691084 16 1 0 -1.187668 -0.135969 2.283019 17 1 0 -2.982143 -0.433798 2.124571 18 6 0 -1.949832 -1.641537 0.263548 19 1 0 -1.028964 -2.136538 0.562076 20 1 0 -2.847864 -2.082560 0.686446 21 6 0 2.368035 -1.008746 0.247481 22 6 0 2.244290 1.227498 -0.112880 23 8 0 2.445543 0.245484 0.858295 24 8 0 2.480113 -2.028331 0.854957 25 8 0 2.238908 2.398343 0.140416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0531022 0.4126991 0.3731249 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.1684684112 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010763 0.001826 -0.001205 Ang= -1.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833118761 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 0.001082710 0.000541505 0.000326623 2 6 0.002000960 -0.001247760 0.002597855 3 6 -0.001011684 0.001924344 -0.002120681 4 6 -0.002531701 0.000098279 0.000526029 5 1 -0.000133430 0.000035707 0.000260246 6 1 -0.000197171 0.000757425 -0.000151795 7 1 0.000249675 -0.000431376 0.000170935 8 1 -0.000194006 -0.000844204 -0.000396126 9 6 -0.001808767 0.000702231 -0.000726986 10 1 -0.000461834 0.000467715 -0.000668002 11 6 0.000972878 -0.002052775 -0.000537072 12 1 0.000389086 -0.000358623 0.000380630 13 1 0.000346951 -0.000248086 -0.001182739 14 1 0.000053993 0.001032862 0.000272264 15 6 0.002974475 0.001118032 0.002510608 16 1 0.000015781 0.000466314 0.000285406 17 1 -0.000068795 -0.000427062 0.000220152 18 6 -0.002339437 -0.002362524 -0.003238362 19 1 0.000104183 0.000285880 -0.000384893 20 1 -0.000066204 -0.000488065 0.000091690 21 6 -0.007111180 0.005690452 -0.005541794 22 6 0.001454008 -0.000363907 0.001724928 23 8 -0.001022619 -0.000394807 -0.000286105 24 8 0.007063765 -0.003662841 0.005852010 25 8 0.000238364 -0.000238717 0.000015176 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111180 RMS 0.002007611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009877700 RMS 0.000943833 Search for a saddle point. Step number 104 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01303 -0.00299 0.00052 0.00307 0.00791 Eigenvalues --- 0.00968 0.01204 0.01314 0.01550 0.01748 Eigenvalues --- 0.02343 0.02826 0.02924 0.03285 0.03403 Eigenvalues --- 0.03885 0.04098 0.04306 0.04636 0.04757 Eigenvalues --- 0.05108 0.05217 0.05399 0.05450 0.05646 Eigenvalues --- 0.05840 0.06207 0.06291 0.06781 0.06951 Eigenvalues --- 0.07055 0.07478 0.07818 0.09421 0.10074 Eigenvalues --- 0.10287 0.10813 0.10865 0.13816 0.14340 Eigenvalues --- 0.15969 0.17495 0.17947 0.20612 0.21551 Eigenvalues --- 0.23817 0.25546 0.27994 0.28139 0.28234 Eigenvalues --- 0.28273 0.28570 0.28895 0.29081 0.29247 Eigenvalues --- 0.29351 0.29376 0.29397 0.30238 0.31709 Eigenvalues --- 0.32373 0.35341 0.38356 0.42492 0.42714 Eigenvalues --- 0.44004 0.69181 0.80645 4.53025 Eigenvectors required to have negative eigenvalues: R2 R21 D33 R9 D21 1 0.42075 -0.25262 0.22339 0.21938 0.20017 D19 D20 D36 D45 D39 1 0.19761 0.19521 0.17923 -0.17857 -0.16899 RFO step: Lambda0=3.625114695D-05 Lambda=-3.31031597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07412012 RMS(Int)= 0.00623196 Iteration 2 RMS(Cart)= 0.00589835 RMS(Int)= 0.00223665 Iteration 3 RMS(Cart)= 0.00013661 RMS(Int)= 0.00223540 Iteration 4 RMS(Cart)= 0.00000146 RMS(Int)= 0.00223540 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00223540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63996 -0.00022 0.00000 -0.00842 -0.00911 2.63085 R2 4.10586 -0.00040 0.00000 -0.00807 -0.00946 4.09640 R3 2.05520 -0.00013 0.00000 -0.00163 -0.00163 2.05357 R4 2.05489 -0.00031 0.00000 -0.00196 -0.00196 2.05293 R5 7.88346 -0.00012 0.00000 -0.03344 -0.03575 7.84771 R6 2.06284 -0.00011 0.00000 -0.00083 -0.00083 2.06201 R7 2.63981 -0.00349 0.00000 -0.01168 -0.01198 2.62783 R8 2.63447 0.00212 0.00000 0.01160 0.01152 2.64598 R9 9.22900 -0.00023 0.00000 0.09052 0.09344 9.32244 R10 2.06004 0.00095 0.00000 0.00704 0.00704 2.06708 R11 2.62328 0.00351 0.00000 0.04269 0.04287 2.66615 R12 2.05602 -0.00041 0.00000 -0.00266 -0.00266 2.05335 R13 2.05486 -0.00002 0.00000 -0.00107 -0.00107 2.05379 R14 2.04624 -0.00039 0.00000 -0.00388 -0.00388 2.04236 R15 2.52851 -0.00286 0.00000 -0.00807 -0.00657 2.52194 R16 2.81570 0.00103 0.00000 0.00749 0.00788 2.82358 R17 2.04651 -0.00050 0.00000 -0.00473 -0.00473 2.04178 R18 2.81553 0.00056 0.00000 0.01015 0.01043 2.82596 R19 2.05402 0.00019 0.00000 -0.00043 -0.00043 2.05359 R20 2.05277 0.00035 0.00000 0.00214 0.00214 2.05491 R21 4.12718 0.00188 0.00000 -0.03490 -0.03540 4.09178 R22 2.05463 0.00017 0.00000 0.00141 0.00141 2.05604 R23 2.05260 0.00025 0.00000 0.00131 0.00131 2.05391 R24 2.64034 -0.00107 0.00000 -0.02311 -0.02397 2.61638 R25 2.25277 0.00988 0.00000 0.03765 0.03765 2.29042 R26 2.63753 -0.00146 0.00000 -0.01376 -0.01468 2.62285 R27 2.26378 -0.00032 0.00000 0.00073 0.00073 2.26451 A1 1.81407 0.00089 0.00000 0.00405 -0.00015 1.81392 A2 2.08200 0.00001 0.00000 0.02241 0.02379 2.10579 A3 2.06749 0.00013 0.00000 -0.01574 -0.01601 2.05148 A4 1.79283 -0.00076 0.00000 -0.02026 -0.02038 1.77245 A5 1.59672 -0.00035 0.00000 0.01127 0.01488 1.61159 A6 1.99294 -0.00005 0.00000 -0.00535 -0.00579 1.98715 A7 2.44569 -0.00051 0.00000 0.12001 0.12191 2.56761 A8 2.04325 -0.00024 0.00000 0.00145 0.00046 2.04371 A9 2.13218 0.00050 0.00000 -0.01485 -0.01347 2.11871 A10 0.46492 -0.00028 0.00000 0.08629 0.09303 0.55795 A11 1.58394 -0.00001 0.00000 -0.09451 -0.09502 1.48892 A12 2.04741 -0.00030 0.00000 -0.00074 -0.00453 2.04288 A13 1.99724 0.00012 0.00000 0.00083 -0.00016 1.99708 A14 2.04824 0.00015 0.00000 0.00165 0.00033 2.04857 A15 2.13016 0.00001 0.00000 0.00084 0.00079 2.13095 A16 0.70188 -0.00004 0.00000 0.02729 0.02861 0.73049 A17 1.66439 -0.00030 0.00000 -0.04248 -0.04307 1.62131 A18 2.04628 -0.00024 0.00000 -0.01069 -0.00968 2.03661 A19 1.82177 -0.00071 0.00000 0.00341 0.00093 1.82270 A20 1.79190 0.00017 0.00000 0.01432 0.01431 1.80621 A21 1.59734 -0.00020 0.00000 -0.02616 -0.02389 1.57344 A22 2.08383 0.00007 0.00000 -0.01570 -0.01577 2.06806 A23 2.06301 0.00056 0.00000 0.02632 0.02704 2.09005 A24 1.99102 -0.00020 0.00000 -0.00558 -0.00582 1.98520 A25 1.47380 0.00009 0.00000 0.01087 0.01198 1.48578 A26 1.57502 0.00035 0.00000 -0.00620 -0.00833 1.56670 A27 1.67213 -0.00054 0.00000 -0.02500 -0.02439 1.64773 A28 2.27273 -0.00051 0.00000 -0.00608 -0.00468 2.26806 A29 2.12275 0.00051 0.00000 0.01023 0.00951 2.13227 A30 1.88760 0.00000 0.00000 -0.00440 -0.00526 1.88234 A31 1.66850 0.00018 0.00000 -0.00307 -0.00389 1.66461 A32 1.77320 0.00017 0.00000 0.03347 0.03350 1.80670 A33 1.20730 -0.00053 0.00000 -0.03212 -0.03168 1.17562 A34 2.26811 -0.00027 0.00000 0.00271 0.00338 2.27149 A35 1.88907 -0.00016 0.00000 -0.00661 -0.00710 1.88197 A36 2.12600 0.00043 0.00000 0.00389 0.00367 2.12967 A37 2.08861 0.00009 0.00000 -0.00399 -0.00369 2.08491 A38 2.07561 0.00016 0.00000 -0.00601 -0.00580 2.06982 A39 1.81462 -0.00119 0.00000 0.00071 -0.00184 1.81278 A40 1.99526 -0.00013 0.00000 -0.00030 -0.00069 1.99457 A41 1.77753 0.00070 0.00000 0.01209 0.01301 1.79054 A42 1.57877 0.00032 0.00000 0.00736 0.00851 1.58728 A43 1.81394 0.00067 0.00000 0.01444 0.01151 1.82544 A44 2.09384 -0.00022 0.00000 -0.00536 -0.00487 2.08897 A45 2.07159 -0.00014 0.00000 -0.00625 -0.00632 2.06527 A46 1.79010 -0.00040 0.00000 0.00917 0.00931 1.79941 A47 1.57012 0.00001 0.00000 0.00472 0.00706 1.57718 A48 1.99159 0.00020 0.00000 -0.00362 -0.00411 1.98749 A49 1.87601 0.00012 0.00000 0.00751 0.00844 1.88445 A50 2.26620 -0.00014 0.00000 -0.00994 -0.01041 2.25580 A51 2.14095 0.00001 0.00000 0.00244 0.00196 2.14292 A52 1.87602 0.00053 0.00000 0.00505 0.00582 1.88184 A53 2.26450 -0.00020 0.00000 -0.00266 -0.00304 2.26146 A54 2.14265 -0.00033 0.00000 -0.00239 -0.00277 2.13988 A55 1.89589 -0.00049 0.00000 -0.00136 -0.00177 1.89412 D1 -1.36390 0.00039 0.00000 0.08269 0.08053 -1.28337 D2 -1.66832 0.00061 0.00000 0.10583 0.11479 -1.55354 D3 1.09694 0.00044 0.00000 0.06353 0.06511 1.16205 D4 0.61773 0.00009 0.00000 0.07168 0.06693 0.68465 D5 0.31330 0.00030 0.00000 0.09482 0.10119 0.41449 D6 3.07857 0.00013 0.00000 0.05253 0.05150 3.13007 D7 -3.10035 0.00024 0.00000 0.07229 0.06851 -3.03184 D8 2.87841 0.00046 0.00000 0.09543 0.10277 2.98119 D9 -0.63951 0.00029 0.00000 0.05314 0.05309 -0.58642 D10 0.00502 0.00019 0.00000 -0.12042 -0.11942 -0.11440 D11 2.19083 0.00003 0.00000 -0.12981 -0.13003 2.06080 D12 -2.08342 -0.00021 0.00000 -0.14048 -0.14055 -2.22397 D13 -2.17567 0.00013 0.00000 -0.13809 -0.13669 -2.31236 D14 0.01013 -0.00004 0.00000 -0.14748 -0.14729 -0.13716 D15 2.01907 -0.00028 0.00000 -0.15815 -0.15782 1.86125 D16 2.09663 0.00038 0.00000 -0.13277 -0.13167 1.96495 D17 -2.00075 0.00022 0.00000 -0.14216 -0.14228 -2.14303 D18 0.00818 -0.00002 0.00000 -0.15283 -0.15280 -0.14462 D19 -1.89402 0.00030 0.00000 -0.02503 -0.02758 -1.92160 D20 0.38218 -0.00026 0.00000 -0.03123 -0.03222 0.34996 D21 2.27192 -0.00025 0.00000 -0.03728 -0.03900 2.23292 D22 -1.25637 0.00028 0.00000 -0.20761 -0.19985 -1.45623 D23 1.01983 -0.00028 0.00000 -0.21380 -0.20449 0.81533 D24 2.90957 -0.00027 0.00000 -0.21985 -0.21128 2.69830 D25 1.80951 0.00006 0.00000 -0.00504 -0.00805 1.80146 D26 -2.19748 -0.00050 0.00000 -0.01124 -0.01269 -2.21017 D27 -0.30774 -0.00049 0.00000 -0.01729 -0.01947 -0.32721 D28 -1.10031 0.00004 0.00000 0.03524 0.03410 -1.06621 D29 -3.08455 0.00016 0.00000 0.01576 0.01633 -3.06823 D30 0.60587 0.00040 0.00000 0.04727 0.04709 0.65296 D31 1.62593 -0.00021 0.00000 0.08872 0.09254 1.71847 D32 -0.35831 -0.00009 0.00000 0.06924 0.07477 -0.28354 D33 -2.95107 0.00016 0.00000 0.10075 0.10553 -2.84554 D34 1.66410 -0.00012 0.00000 -0.00672 -0.01454 1.64956 D35 -0.32014 0.00000 0.00000 -0.02620 -0.03232 -0.35245 D36 -2.91289 0.00024 0.00000 0.00531 -0.00156 -2.91445 D37 0.88134 -0.00011 0.00000 0.02258 0.01993 0.90127 D38 -1.10565 0.00016 0.00000 0.01030 0.00958 -1.09606 D39 2.62151 -0.00056 0.00000 0.00276 0.00138 2.62289 D40 1.66363 -0.00010 0.00000 0.05392 0.05236 1.71599 D41 -0.32336 0.00016 0.00000 0.04165 0.04201 -0.28135 D42 -2.87939 -0.00056 0.00000 0.03411 0.03382 -2.84557 D43 -1.10702 0.00021 0.00000 0.08115 0.07963 -1.02739 D44 -3.09401 0.00047 0.00000 0.06888 0.06928 -3.02472 D45 0.63315 -0.00025 0.00000 0.06134 0.06108 0.69423 D46 -1.83270 0.00021 0.00000 0.01672 0.01524 -1.81746 D47 0.48422 0.00005 0.00000 0.02930 0.02875 0.51297 D48 2.57591 0.00044 0.00000 0.02214 0.02064 2.59655 D49 2.63283 0.00011 0.00000 0.01042 0.00953 2.64236 D50 -1.33344 -0.00005 0.00000 0.02299 0.02305 -1.31039 D51 0.75825 0.00034 0.00000 0.01583 0.01494 0.77319 D52 0.41714 0.00008 0.00000 -0.00988 -0.01122 0.40592 D53 2.73406 -0.00009 0.00000 0.00270 0.00229 2.73635 D54 -1.45743 0.00030 0.00000 -0.00447 -0.00582 -1.46325 D55 3.06620 -0.00001 0.00000 0.03591 0.03525 3.10146 D56 -0.61815 0.00020 0.00000 0.01505 0.01502 -0.60313 D57 1.10003 -0.00008 0.00000 0.02222 0.02210 1.12214 D58 0.91434 0.00008 0.00000 0.06884 0.06899 0.98333 D59 -2.77001 0.00029 0.00000 0.04797 0.04875 -2.72126 D60 -1.05183 0.00001 0.00000 0.05514 0.05584 -0.99599 D61 0.29517 0.00022 0.00000 0.06064 0.06035 0.35552 D62 2.89400 0.00043 0.00000 0.03978 0.04012 2.93412 D63 -1.67101 0.00015 0.00000 0.04695 0.04721 -1.62380 D64 0.46594 -0.00005 0.00000 0.00354 0.00358 0.46951 D65 -1.45774 -0.00035 0.00000 -0.04053 -0.04035 -1.49809 D66 1.68573 -0.00055 0.00000 -0.03114 -0.03080 1.65492 D67 1.91317 0.00042 0.00000 0.01314 0.01269 1.92586 D68 -0.01051 0.00013 0.00000 -0.03093 -0.03124 -0.04175 D69 3.13295 -0.00007 0.00000 -0.02154 -0.02169 3.11126 D70 -1.21291 0.00040 0.00000 0.03209 0.03212 -1.18079 D71 -3.13659 0.00010 0.00000 -0.01197 -0.01181 3.13479 D72 0.00688 -0.00010 0.00000 -0.00259 -0.00226 0.00462 D73 -1.62453 0.00000 0.00000 0.02273 0.02423 -1.60030 D74 1.51118 -0.00016 0.00000 0.02358 0.02486 1.53604 D75 3.13959 0.00018 0.00000 0.02452 0.02465 -3.11895 D76 -0.00789 0.00002 0.00000 0.02537 0.02528 0.01739 D77 -0.01592 0.00019 0.00000 0.00736 0.00692 -0.00900 D78 3.11979 0.00003 0.00000 0.00821 0.00755 3.12734 D79 1.55976 0.00006 0.00000 -0.01485 -0.01533 1.54443 D80 -1.57588 0.00010 0.00000 -0.01670 -0.01711 -1.59299 D81 0.00441 -0.00003 0.00000 -0.00319 -0.00324 0.00117 D82 -3.13122 0.00001 0.00000 -0.00503 -0.00502 -3.13625 D83 -3.13549 -0.00021 0.00000 0.00527 0.00537 -3.13012 D84 0.01206 -0.00017 0.00000 0.00343 0.00358 0.01564 D85 0.00087 -0.00007 0.00000 -0.08532 -0.08530 -0.08443 D86 2.19356 -0.00020 0.00000 -0.08056 -0.08103 2.11253 D87 -2.08719 -0.00003 0.00000 -0.08220 -0.08248 -2.16967 D88 -2.18050 0.00003 0.00000 -0.08662 -0.08627 -2.26677 D89 0.01219 -0.00010 0.00000 -0.08186 -0.08200 -0.06981 D90 2.01462 0.00007 0.00000 -0.08350 -0.08345 1.93118 D91 2.09571 0.00001 0.00000 -0.08933 -0.08914 2.00658 D92 -1.99478 -0.00012 0.00000 -0.08456 -0.08487 -2.07965 D93 0.00766 0.00005 0.00000 -0.08620 -0.08632 -0.07866 D94 0.01858 -0.00022 0.00000 -0.00933 -0.00892 0.00966 D95 -3.11764 -0.00007 0.00000 -0.01005 -0.00946 -3.12710 D96 -0.01454 0.00016 0.00000 0.00785 0.00763 -0.00691 D97 3.12161 0.00012 0.00000 0.00953 0.00925 3.13086 Item Value Threshold Converged? Maximum Force 0.009878 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.419650 0.001800 NO RMS Displacement 0.075400 0.001200 NO Predicted change in Energy=-1.705703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919696 -1.327100 0.492907 2 6 0 -0.558724 -1.339689 0.200026 3 6 0 -1.064472 1.350016 1.016601 4 6 0 -2.325195 0.741040 1.000240 5 1 0 -2.655686 -1.508526 -0.285760 6 1 0 -2.225231 -1.674564 1.475811 7 1 0 -3.041146 1.051760 0.244236 8 1 0 -2.783716 0.425192 1.933605 9 6 0 2.439737 -0.322257 -2.486990 10 1 0 2.519615 -1.386273 -2.658900 11 6 0 1.626976 0.577298 -3.044886 12 1 0 0.884663 0.458770 -3.820984 13 1 0 -0.761290 1.902793 0.122715 14 1 0 -0.270761 -1.138170 -0.832988 15 6 0 -0.031184 0.911459 1.871306 16 1 0 0.942764 1.390980 1.822057 17 1 0 -0.295371 0.535945 2.857033 18 6 0 0.395738 -1.096132 1.181567 19 1 0 1.447848 -1.044761 0.909194 20 1 0 0.218543 -1.484682 2.181037 21 6 0 3.273077 0.383625 -1.467269 22 6 0 1.907605 1.902745 -2.411829 23 8 0 2.913453 1.720618 -1.472942 24 8 0 4.123437 -0.064061 -0.728688 25 8 0 1.400790 2.969143 -2.616588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392186 0.000000 3 C 2.858778 2.856062 0.000000 4 C 2.167722 2.844327 1.400194 0.000000 5 H 1.086700 2.159107 3.521273 2.612196 0.000000 6 H 1.086363 2.125327 3.272051 2.464002 1.820987 7 H 2.641678 3.447231 2.143068 1.086588 2.642828 8 H 2.427482 3.327265 2.156848 1.086817 2.946394 9 C 5.375328 4.152829 5.229830 5.999663 5.675912 10 H 5.444711 4.201405 5.817410 6.433270 5.694776 11 C 5.359253 4.356786 4.933220 5.657695 5.504964 12 H 5.446413 4.635336 5.291094 5.798885 5.376070 13 H 3.451254 3.249724 1.093853 2.136708 3.923351 14 H 2.124306 1.091169 3.200316 3.333595 2.474770 15 C 3.236914 2.852918 1.410864 2.459733 4.171004 16 H 4.165127 3.513119 2.163200 3.431817 5.079259 17 H 3.420301 3.262980 2.154395 2.758610 4.430360 18 C 2.426692 1.390590 2.853606 3.288094 3.410909 19 H 3.404903 2.148542 3.472498 4.175312 4.299068 20 H 2.728861 2.132972 3.322280 3.580324 3.787723 21 C 5.808077 4.520219 5.090958 6.128376 6.334542 22 C 5.789440 4.839209 4.570873 5.559530 6.081164 23 O 6.042555 4.921414 4.707340 5.875341 6.546149 24 O 6.293411 4.940888 5.653322 6.724749 6.945443 25 O 6.257179 5.508089 4.679653 5.650563 6.475900 6 7 8 9 10 6 H 0.000000 7 H 3.100861 0.000000 8 H 2.220463 1.820117 0.000000 9 C 6.268529 6.275953 6.883662 0.000000 10 H 6.300199 6.730102 7.245539 1.080770 0.000000 11 C 6.351935 5.730166 6.653023 1.334551 2.191210 12 H 6.502199 5.682396 6.824472 2.192669 2.725379 13 H 4.095299 2.436548 3.090766 4.691266 5.414765 14 H 3.072169 3.692050 4.051306 3.278450 3.343907 15 C 3.414348 3.424458 2.795849 5.159676 5.684093 16 H 4.421950 4.298387 3.851214 4.872781 5.502596 17 H 3.243221 3.825186 2.656473 6.064314 6.484179 18 C 2.700119 4.159832 3.604014 4.270261 4.398207 19 H 3.769512 4.998864 4.595250 3.611083 3.741204 20 H 2.550574 4.561831 3.566847 5.298624 5.360001 21 C 6.567286 6.576097 6.946396 1.494174 2.262791 22 C 6.707549 5.680580 6.563113 2.288984 3.354585 23 O 6.828505 6.233242 6.763167 2.329386 3.348787 24 O 6.910798 7.315934 7.418622 2.448089 2.836583 25 O 7.173547 5.620629 6.684762 3.453913 4.497022 11 12 13 14 15 11 C 0.000000 12 H 1.080465 0.000000 13 H 4.182636 4.510778 0.000000 14 H 3.381823 3.579573 3.225127 0.000000 15 C 5.199049 5.783240 2.138545 3.401703 0.000000 16 H 4.981702 5.719816 2.460390 3.862448 1.086711 17 H 6.207235 6.781912 3.092224 4.052100 1.087411 18 C 4.709482 5.261395 3.384293 2.122362 2.165277 19 H 4.277606 4.995234 3.766553 2.448988 2.634386 20 H 5.791866 6.343893 4.083106 3.073082 2.428947 21 C 2.288238 3.354122 4.594784 3.908575 4.726821 22 C 1.495435 2.262121 3.680613 4.060195 4.804872 23 O 2.330925 3.349858 4.010367 4.326826 4.528755 24 O 3.465319 4.508359 5.334226 4.524773 4.997248 25 O 2.440394 2.831771 3.649038 4.779679 5.140604 16 17 18 19 20 16 H 0.000000 17 H 1.826264 0.000000 18 C 2.625870 2.438953 0.000000 19 H 2.649767 3.054754 1.088008 0.000000 20 H 2.987105 2.191805 1.086881 1.822720 0.000000 21 C 4.155092 5.608619 4.181518 3.319536 5.111838 22 C 4.372483 5.872150 4.918485 4.464119 5.951639 23 O 3.853478 5.518032 4.617292 3.933178 5.557702 24 O 4.328987 5.722174 4.313930 3.286823 5.072757 25 O 4.733071 6.225588 5.653545 5.342732 6.652178 21 22 23 24 25 21 C 0.000000 22 C 2.250430 0.000000 23 O 1.384526 1.387951 0.000000 24 O 1.212039 3.407522 2.281021 0.000000 25 O 3.392830 1.198329 2.270438 4.491915 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.209852 -0.389458 -1.324720 2 6 0 -1.993637 -0.986070 -1.003693 3 6 0 -2.240837 1.139266 0.888112 4 6 0 -3.340693 1.293384 0.035406 5 1 0 -3.351911 0.096348 -2.286349 6 1 0 -4.112495 -0.841287 -0.923137 7 1 0 -3.365907 2.153818 -0.627686 8 1 0 -4.323744 0.960256 0.357596 9 6 0 2.149526 -0.784975 -1.203093 10 1 0 2.064845 -1.615797 -1.889116 11 6 0 2.069314 0.527281 -1.432392 12 1 0 1.935566 1.065543 -2.359640 13 1 0 -1.345185 1.726177 0.664819 14 1 0 -1.108653 -0.624985 -1.530069 15 6 0 -2.060957 -0.015653 1.678266 16 1 0 -1.172203 -0.106799 2.296934 17 1 0 -2.940116 -0.511578 2.082741 18 6 0 -1.790592 -1.600038 0.227386 19 1 0 -0.808660 -1.997187 0.476073 20 1 0 -2.614258 -2.154698 0.669241 21 6 0 2.344870 -0.982277 0.265058 22 6 0 2.216283 1.231039 -0.121114 23 8 0 2.384756 0.266179 0.862284 24 8 0 2.451614 -2.013659 0.892668 25 8 0 2.198901 2.404379 0.121710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0636571 0.4176604 0.3778679 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 736.3913417299 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.003487 -0.000041 -0.005307 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832315271 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017611 -0.001752959 -0.000048779 2 6 -0.002190468 0.001080242 -0.003621961 3 6 0.006892501 -0.005093858 0.007319615 4 6 0.003538933 0.002658356 0.000241228 5 1 0.000407761 0.000915846 -0.001102039 6 1 -0.000949367 -0.000187177 0.000678016 7 1 -0.000929341 0.000176212 -0.000307591 8 1 0.001357480 -0.000216394 0.000468692 9 6 0.000556284 0.000989317 0.003446987 10 1 0.001064775 -0.000731252 -0.000810709 11 6 0.001862966 0.003546534 0.000823330 12 1 -0.001181969 -0.000301892 -0.000416262 13 1 -0.000691586 -0.001210523 0.001258045 14 1 -0.000044776 -0.001427975 -0.000781127 15 6 -0.010356202 0.004541225 -0.007540090 16 1 0.000305319 -0.000062213 -0.000433546 17 1 -0.000282311 0.000856928 -0.000237357 18 6 0.003947001 -0.000414215 0.003677182 19 1 -0.000022759 0.000483431 0.000211450 20 1 0.000428105 -0.000200540 0.000026692 21 6 0.015422845 -0.012927114 0.012407674 22 6 -0.004669738 0.001037704 -0.004507183 23 8 0.001800413 0.000501575 0.001980848 24 8 -0.015421954 0.008288244 -0.012935011 25 8 0.000173699 -0.000549500 0.000201896 ------------------------------------------------------------------- Cartesian Forces: Max 0.015422845 RMS 0.004496021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021763439 RMS 0.002048964 Search for a saddle point. Step number 105 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01317 -0.00037 0.00155 0.00304 0.00799 Eigenvalues --- 0.00972 0.01214 0.01312 0.01569 0.01747 Eigenvalues --- 0.02362 0.02802 0.02931 0.03276 0.03424 Eigenvalues --- 0.03900 0.04087 0.04302 0.04645 0.04745 Eigenvalues --- 0.05099 0.05203 0.05384 0.05443 0.05637 Eigenvalues --- 0.05815 0.06128 0.06282 0.06776 0.06878 Eigenvalues --- 0.07038 0.07352 0.07707 0.09411 0.10063 Eigenvalues --- 0.10293 0.10776 0.10883 0.13789 0.14283 Eigenvalues --- 0.15958 0.17373 0.17930 0.20652 0.21568 Eigenvalues --- 0.23837 0.25546 0.27971 0.28126 0.28207 Eigenvalues --- 0.28264 0.28567 0.28895 0.29080 0.29248 Eigenvalues --- 0.29356 0.29377 0.29398 0.30211 0.31788 Eigenvalues --- 0.32356 0.35656 0.38327 0.42473 0.42715 Eigenvalues --- 0.44014 0.69825 0.80673 4.53128 Eigenvectors required to have negative eigenvalues: R2 R21 D33 R9 D21 1 0.41983 -0.24673 0.22099 0.21232 0.20340 D20 D19 D45 D36 D39 1 0.20026 0.19926 -0.18019 0.17665 -0.17186 RFO step: Lambda0=1.166739778D-06 Lambda=-1.91021553D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.04508024 RMS(Int)= 0.00283319 Iteration 2 RMS(Cart)= 0.00475500 RMS(Int)= 0.00035615 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00035613 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 0.00065 0.00000 0.00182 0.00183 2.63268 R2 4.09640 0.00036 0.00000 -0.00196 -0.00212 4.09428 R3 2.05357 0.00036 0.00000 0.00072 0.00072 2.05428 R4 2.05293 0.00094 0.00000 0.00177 0.00177 2.05470 R5 7.84771 -0.00052 0.00000 0.14806 0.14805 7.99576 R6 2.06201 0.00047 0.00000 0.00087 0.00087 2.06288 R7 2.62783 0.00452 0.00000 0.00939 0.00943 2.63727 R8 2.64598 -0.00364 0.00000 -0.00565 -0.00573 2.64025 R9 9.32244 0.00012 0.00000 0.23880 0.23882 9.56125 R10 2.06708 -0.00183 0.00000 -0.00319 -0.00319 2.06389 R11 2.66615 -0.01227 0.00000 -0.02477 -0.02475 2.64140 R12 2.05335 0.00087 0.00000 0.00157 0.00157 2.05492 R13 2.05379 -0.00011 0.00000 -0.00021 -0.00021 2.05357 R14 2.04236 0.00093 0.00000 0.00242 0.00242 2.04478 R15 2.52194 0.00259 0.00000 0.00250 0.00286 2.52480 R16 2.82358 -0.00234 0.00000 -0.00361 -0.00355 2.82003 R17 2.04178 0.00114 0.00000 0.00245 0.00245 2.04423 R18 2.82596 -0.00199 0.00000 -0.00444 -0.00432 2.82164 R19 2.05359 0.00027 0.00000 0.00056 0.00056 2.05415 R20 2.05491 -0.00044 0.00000 -0.00035 -0.00035 2.05455 R21 4.09178 0.00145 0.00000 0.00584 0.00595 4.09773 R22 2.05604 -0.00005 0.00000 -0.00074 -0.00074 2.05530 R23 2.05391 0.00003 0.00000 -0.00026 -0.00026 2.05365 R24 2.61638 0.00204 0.00000 0.00959 0.00934 2.62571 R25 2.29042 -0.02176 0.00000 -0.02093 -0.02093 2.26949 R26 2.62285 0.00364 0.00000 0.00810 0.00788 2.63073 R27 2.26451 -0.00060 0.00000 -0.00126 -0.00126 2.26326 A1 1.81392 -0.00128 0.00000 -0.00397 -0.00413 1.80979 A2 2.10579 -0.00023 0.00000 -0.00477 -0.00477 2.10102 A3 2.05148 0.00055 0.00000 0.00455 0.00458 2.05606 A4 1.77245 0.00084 0.00000 -0.00102 -0.00119 1.77126 A5 1.61159 -0.00015 0.00000 0.00109 0.00137 1.61296 A6 1.98715 0.00006 0.00000 0.00294 0.00292 1.99006 A7 2.56761 0.00089 0.00000 0.04571 0.04605 2.61366 A8 2.04371 0.00032 0.00000 -0.00664 -0.00658 2.03713 A9 2.11871 -0.00065 0.00000 0.00236 0.00251 2.12122 A10 0.55795 0.00060 0.00000 0.04334 0.04423 0.60218 A11 1.48892 -0.00034 0.00000 -0.03898 -0.03933 1.44959 A12 2.04288 0.00022 0.00000 -0.00001 -0.00066 2.04222 A13 1.99708 -0.00008 0.00000 0.01279 0.01273 2.00981 A14 2.04857 -0.00056 0.00000 -0.00823 -0.00876 2.03980 A15 2.13095 0.00068 0.00000 0.00390 0.00415 2.13510 A16 0.73049 -0.00017 0.00000 0.01558 0.01628 0.74677 A17 1.62131 0.00022 0.00000 -0.02490 -0.02524 1.59608 A18 2.03661 0.00004 0.00000 0.00383 0.00408 2.04069 A19 1.82270 0.00124 0.00000 -0.00013 -0.00024 1.82246 A20 1.80621 -0.00086 0.00000 0.00056 0.00033 1.80654 A21 1.57344 -0.00018 0.00000 -0.00075 -0.00043 1.57302 A22 2.06806 0.00007 0.00000 0.00149 0.00153 2.06959 A23 2.09005 -0.00066 0.00000 -0.00435 -0.00435 2.08570 A24 1.98520 0.00042 0.00000 0.00293 0.00290 1.98810 A25 1.48578 0.00055 0.00000 0.02197 0.02234 1.50812 A26 1.56670 -0.00049 0.00000 -0.01404 -0.01410 1.55260 A27 1.64773 -0.00015 0.00000 -0.00685 -0.00717 1.64056 A28 2.26806 0.00000 0.00000 0.00262 0.00286 2.27092 A29 2.13227 -0.00072 0.00000 -0.00567 -0.00586 2.12641 A30 1.88234 0.00072 0.00000 0.00321 0.00314 1.88548 A31 1.66461 -0.00021 0.00000 -0.01817 -0.01850 1.64611 A32 1.80670 0.00035 0.00000 0.02414 0.02393 1.83063 A33 1.17562 -0.00035 0.00000 -0.01467 -0.01405 1.16156 A34 2.27149 -0.00033 0.00000 0.00004 0.00037 2.27186 A35 1.88197 0.00079 0.00000 0.00221 0.00192 1.88389 A36 2.12967 -0.00046 0.00000 -0.00220 -0.00225 2.12742 A37 2.08491 -0.00033 0.00000 0.00382 0.00391 2.08882 A38 2.06982 -0.00052 0.00000 -0.00082 -0.00085 2.06896 A39 1.81278 0.00239 0.00000 -0.00126 -0.00155 1.81123 A40 1.99457 0.00039 0.00000 -0.00101 -0.00104 1.99353 A41 1.79054 -0.00116 0.00000 -0.00774 -0.00785 1.78269 A42 1.58728 -0.00049 0.00000 0.00524 0.00560 1.59288 A43 1.82544 -0.00239 0.00000 -0.00483 -0.00497 1.82047 A44 2.08897 0.00048 0.00000 0.00064 0.00060 2.08957 A45 2.06527 0.00036 0.00000 0.00435 0.00441 2.06968 A46 1.79941 0.00072 0.00000 -0.00364 -0.00385 1.79556 A47 1.57718 0.00102 0.00000 0.00265 0.00300 1.58018 A48 1.98749 -0.00041 0.00000 -0.00147 -0.00150 1.98599 A49 1.88445 -0.00068 0.00000 -0.00348 -0.00330 1.88116 A50 2.25580 0.00071 0.00000 0.00448 0.00438 2.26018 A51 2.14292 -0.00003 0.00000 -0.00101 -0.00110 2.14182 A52 1.88184 -0.00131 0.00000 -0.00209 -0.00182 1.88002 A53 2.26146 0.00068 0.00000 0.00225 0.00211 2.26357 A54 2.13988 0.00063 0.00000 -0.00015 -0.00029 2.13959 A55 1.89412 0.00047 0.00000 0.00014 0.00003 1.89415 D1 -1.28337 -0.00030 0.00000 -0.00396 -0.00444 -1.28781 D2 -1.55354 -0.00079 0.00000 0.01205 0.01333 -1.54021 D3 1.16205 -0.00100 0.00000 0.00083 0.00100 1.16305 D4 0.68465 -0.00030 0.00000 -0.01069 -0.01144 0.67321 D5 0.41449 -0.00079 0.00000 0.00532 0.00633 0.42082 D6 3.13007 -0.00100 0.00000 -0.00590 -0.00600 3.12408 D7 -3.03184 0.00042 0.00000 -0.00453 -0.00525 -3.03709 D8 2.98119 -0.00007 0.00000 0.01148 0.01252 2.99370 D9 -0.58642 -0.00028 0.00000 0.00026 0.00019 -0.58622 D10 -0.11440 -0.00023 0.00000 -0.00727 -0.00728 -0.12168 D11 2.06080 0.00002 0.00000 -0.00537 -0.00549 2.05531 D12 -2.22397 0.00032 0.00000 -0.00248 -0.00257 -2.22654 D13 -2.31236 0.00020 0.00000 0.00024 0.00034 -2.31202 D14 -0.13716 0.00045 0.00000 0.00214 0.00212 -0.13504 D15 1.86125 0.00074 0.00000 0.00503 0.00505 1.86630 D16 1.96495 0.00006 0.00000 -0.00291 -0.00283 1.96212 D17 -2.14303 0.00031 0.00000 -0.00101 -0.00105 -2.14408 D18 -0.14462 0.00060 0.00000 0.00188 0.00188 -0.14274 D19 -1.92160 -0.00031 0.00000 -0.05102 -0.05136 -1.97297 D20 0.34996 -0.00030 0.00000 -0.04846 -0.04871 0.30125 D21 2.23292 0.00038 0.00000 -0.04651 -0.04668 2.18623 D22 -1.45623 0.00002 0.00000 -0.11322 -0.11199 -1.56822 D23 0.81533 0.00003 0.00000 -0.11066 -0.10934 0.70600 D24 2.69830 0.00071 0.00000 -0.10871 -0.10731 2.59099 D25 1.80146 0.00052 0.00000 -0.05363 -0.05404 1.74742 D26 -2.21017 0.00053 0.00000 -0.05108 -0.05138 -2.26155 D27 -0.32721 0.00121 0.00000 -0.04912 -0.04936 -0.37657 D28 -1.06621 -0.00008 0.00000 0.00610 0.00586 -1.06035 D29 -3.06823 0.00052 0.00000 0.01400 0.01414 -3.05409 D30 0.65296 -0.00014 0.00000 0.00793 0.00802 0.66098 D31 1.71847 0.00011 0.00000 0.03341 0.03354 1.75201 D32 -0.28354 0.00071 0.00000 0.04131 0.04182 -0.24172 D33 -2.84554 0.00004 0.00000 0.03523 0.03570 -2.80984 D34 1.64956 -0.00027 0.00000 -0.00665 -0.00787 1.64169 D35 -0.35245 0.00033 0.00000 0.00125 0.00041 -0.35204 D36 -2.91445 -0.00033 0.00000 -0.00483 -0.00571 -2.92016 D37 0.90127 -0.00017 0.00000 -0.02593 -0.02661 0.87466 D38 -1.09606 -0.00001 0.00000 -0.02733 -0.02766 -1.12373 D39 2.62289 0.00015 0.00000 -0.02842 -0.02877 2.59412 D40 1.71599 -0.00047 0.00000 -0.00576 -0.00606 1.70993 D41 -0.28135 -0.00031 0.00000 -0.00715 -0.00711 -0.28846 D42 -2.84557 -0.00014 0.00000 -0.00824 -0.00822 -2.85380 D43 -1.02739 -0.00089 0.00000 -0.00505 -0.00533 -1.03273 D44 -3.02472 -0.00073 0.00000 -0.00645 -0.00639 -3.03111 D45 0.69423 -0.00057 0.00000 -0.00754 -0.00750 0.68673 D46 -1.81746 -0.00028 0.00000 -0.02737 -0.02745 -1.84491 D47 0.51297 -0.00061 0.00000 -0.02633 -0.02643 0.48654 D48 2.59655 -0.00124 0.00000 -0.03760 -0.03791 2.55864 D49 2.64236 0.00051 0.00000 -0.00452 -0.00470 2.63766 D50 -1.31039 0.00019 0.00000 -0.00348 -0.00368 -1.31407 D51 0.77319 -0.00044 0.00000 -0.01475 -0.01516 0.75803 D52 0.40592 0.00061 0.00000 -0.03274 -0.03288 0.37304 D53 2.73635 0.00029 0.00000 -0.03170 -0.03186 2.70449 D54 -1.46325 -0.00034 0.00000 -0.04297 -0.04334 -1.50659 D55 3.10146 0.00035 0.00000 0.00301 0.00293 3.10438 D56 -0.60313 -0.00040 0.00000 0.00649 0.00648 -0.59665 D57 1.12214 0.00025 0.00000 0.01170 0.01192 1.13406 D58 0.98333 -0.00001 0.00000 0.00423 0.00435 0.98767 D59 -2.72126 -0.00077 0.00000 0.00771 0.00790 -2.71336 D60 -0.99599 -0.00011 0.00000 0.01292 0.01334 -0.98265 D61 0.35552 0.00005 0.00000 0.00630 0.00640 0.36192 D62 2.93412 -0.00070 0.00000 0.00978 0.00995 2.94406 D63 -1.62380 -0.00004 0.00000 0.01499 0.01539 -1.60841 D64 0.46951 0.00023 0.00000 0.00830 0.00746 0.47698 D65 -1.49809 0.00010 0.00000 -0.00783 -0.00819 -1.50628 D66 1.65492 -0.00022 0.00000 -0.01279 -0.01321 1.64171 D67 1.92586 0.00054 0.00000 0.02493 0.02452 1.95037 D68 -0.04175 0.00041 0.00000 0.00881 0.00886 -0.03288 D69 3.11126 0.00009 0.00000 0.00384 0.00384 3.11510 D70 -1.18079 0.00053 0.00000 0.01996 0.01953 -1.16127 D71 3.13479 0.00040 0.00000 0.00383 0.00388 3.13866 D72 0.00462 0.00008 0.00000 -0.00113 -0.00115 0.00346 D73 -1.60030 0.00037 0.00000 0.01610 0.01627 -1.58403 D74 1.53604 0.00025 0.00000 0.01409 0.01424 1.55028 D75 -3.11895 -0.00016 0.00000 -0.00534 -0.00536 -3.12431 D76 0.01739 -0.00028 0.00000 -0.00735 -0.00739 0.01000 D77 -0.00900 -0.00014 0.00000 -0.00065 -0.00068 -0.00968 D78 3.12734 -0.00025 0.00000 -0.00266 -0.00271 3.12463 D79 1.54443 -0.00068 0.00000 -0.02382 -0.02404 1.52039 D80 -1.59299 -0.00040 0.00000 -0.02427 -0.02446 -1.61745 D81 0.00117 0.00001 0.00000 0.00260 0.00265 0.00383 D82 -3.13625 0.00030 0.00000 0.00215 0.00224 -3.13401 D83 -3.13012 -0.00027 0.00000 -0.00188 -0.00189 -3.13201 D84 0.01564 0.00001 0.00000 -0.00233 -0.00231 0.01334 D85 -0.08443 0.00041 0.00000 -0.01145 -0.01134 -0.09576 D86 2.11253 0.00017 0.00000 -0.01480 -0.01486 2.09767 D87 -2.16967 0.00009 0.00000 -0.01605 -0.01608 -2.18574 D88 -2.26677 0.00024 0.00000 -0.01163 -0.01147 -2.27824 D89 -0.06981 0.00001 0.00000 -0.01498 -0.01499 -0.08480 D90 1.93118 -0.00008 0.00000 -0.01623 -0.01621 1.91497 D91 2.00658 0.00011 0.00000 -0.01097 -0.01083 1.99575 D92 -2.07965 -0.00013 0.00000 -0.01432 -0.01435 -2.09400 D93 -0.07866 -0.00021 0.00000 -0.01557 -0.01557 -0.09423 D94 0.00966 0.00015 0.00000 0.00230 0.00236 0.01202 D95 -3.12710 0.00025 0.00000 0.00413 0.00420 -3.12290 D96 -0.00691 -0.00010 0.00000 -0.00299 -0.00305 -0.00997 D97 3.13086 -0.00036 0.00000 -0.00257 -0.00266 3.12820 Item Value Threshold Converged? Maximum Force 0.021763 0.000450 NO RMS Force 0.002049 0.000300 NO Maximum Displacement 0.210614 0.001800 NO RMS Displacement 0.047803 0.001200 NO Predicted change in Energy=-8.130594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.960214 -1.315467 0.507959 2 6 0 -0.605701 -1.322751 0.182205 3 6 0 -1.081457 1.343265 1.067170 4 6 0 -2.343467 0.743794 1.061776 5 1 0 -2.711488 -1.476197 -0.261129 6 1 0 -2.247470 -1.681448 1.490689 7 1 0 -3.072736 1.073300 0.325520 8 1 0 -2.782585 0.412555 1.998996 9 6 0 2.515303 -0.324003 -2.494481 10 1 0 2.631068 -1.388599 -2.649601 11 6 0 1.694871 0.548109 -3.087256 12 1 0 0.973385 0.399850 -3.879519 13 1 0 -0.797213 1.903456 0.173743 14 1 0 -0.348465 -1.088369 -0.852467 15 6 0 -0.044083 0.894302 1.889388 16 1 0 0.931458 1.370532 1.833631 17 1 0 -0.293054 0.501263 2.872032 18 6 0 0.378146 -1.098583 1.146282 19 1 0 1.421289 -1.029471 0.846299 20 1 0 0.234600 -1.511145 2.141368 21 6 0 3.304848 0.411705 -1.463804 22 6 0 1.922395 1.887605 -2.468005 23 8 0 2.911844 1.743961 -1.499318 24 8 0 4.136731 0.000439 -0.701480 25 8 0 1.393769 2.937066 -2.699487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393153 0.000000 3 C 2.855484 2.849061 0.000000 4 C 2.166599 2.839733 1.397162 0.000000 5 H 1.087080 2.157413 3.517207 2.610341 0.000000 6 H 1.087298 2.129836 3.269227 2.464748 1.823817 7 H 2.641438 3.442072 2.141989 1.087419 2.640945 8 H 2.426014 3.324280 2.151362 1.086704 2.946286 9 C 5.479773 4.231172 5.329336 6.115129 5.799549 10 H 5.572738 4.301178 5.921174 6.562577 5.852809 11 C 5.455101 4.413855 5.059597 5.793179 5.612558 12 H 5.549620 4.685987 5.438946 5.961225 5.494596 13 H 3.438857 3.231898 1.092163 2.127045 3.908403 14 H 2.121336 1.091627 3.183571 3.316802 2.466570 15 C 3.234654 2.853982 1.397768 2.448420 4.166418 16 H 4.163384 3.513380 2.154074 3.422527 5.075721 17 H 3.415958 3.264957 2.141979 2.745913 4.424462 18 C 2.433603 1.395582 2.845930 3.287654 3.416026 19 H 3.410401 2.153073 3.455777 4.167048 4.301838 20 H 2.742905 2.140075 3.321681 3.591197 3.801664 21 C 5.881484 4.583674 5.149107 6.196151 6.419260 22 C 5.847280 4.870448 4.670855 5.653780 6.136639 23 O 6.093129 4.960380 4.763809 5.931090 6.597302 24 O 6.353511 5.002239 5.671049 6.756820 7.019435 25 O 6.294518 5.517977 4.780654 5.737985 6.501970 6 7 8 9 10 6 H 0.000000 7 H 3.102792 0.000000 8 H 2.220264 1.822441 0.000000 9 C 6.356748 6.413348 6.985805 0.000000 10 H 6.405302 6.888081 7.359432 1.082049 0.000000 11 C 6.439763 5.886674 6.777606 1.336065 2.195187 12 H 6.598852 5.874264 6.975988 2.195405 2.731146 13 H 4.085233 2.426973 3.081564 4.801433 5.528292 14 H 3.073815 3.671800 4.038384 3.388457 3.492484 15 C 3.412970 3.413277 2.782712 5.220444 5.741994 16 H 4.420155 4.289092 3.839164 4.910455 5.531804 17 H 3.239147 3.812949 2.639664 6.112887 6.527671 18 C 2.711495 4.159243 3.605673 4.292152 4.423629 19 H 3.781548 4.988899 4.591373 3.585438 3.716700 20 H 2.571586 4.573306 3.581103 5.301134 5.358308 21 C 6.628616 6.656798 7.003415 1.492294 2.258581 22 C 6.767360 5.780848 6.653323 2.289858 3.356890 23 O 6.876925 6.292457 6.814497 2.328963 3.348868 24 O 6.956463 7.360854 7.439042 2.439087 2.826946 25 O 7.221279 5.707360 6.774277 3.454625 4.499420 11 12 13 14 15 11 C 0.000000 12 H 1.081759 0.000000 13 H 4.322217 4.671700 0.000000 14 H 3.442029 3.622862 3.194605 0.000000 15 C 5.283067 5.878777 2.128154 3.397264 0.000000 16 H 5.047208 5.795177 2.455106 3.859989 1.087007 17 H 6.282288 6.870050 3.082383 4.049924 1.087223 18 C 4.729503 5.278095 3.367423 2.126749 2.168427 19 H 4.246936 4.957513 3.738469 2.453835 2.633677 20 H 5.806155 6.359937 4.073781 3.079246 2.434611 21 C 2.290465 3.357312 4.661951 3.996329 4.763626 22 C 1.493148 2.259736 3.791484 4.077154 4.882680 23 O 2.330801 3.351062 4.072061 4.366936 4.576326 24 O 3.457536 4.501802 5.360159 4.617931 4.999080 25 O 2.438882 2.829605 3.758218 4.759306 5.224757 16 17 18 19 20 16 H 0.000000 17 H 1.825742 0.000000 18 C 2.622047 2.447085 0.000000 19 H 2.640979 3.063610 1.087619 0.000000 20 H 2.980667 2.205010 1.086743 1.821386 0.000000 21 C 4.174375 5.634925 4.202273 3.310794 5.110875 22 C 4.444479 5.945262 4.936100 4.443540 5.970467 23 O 3.894860 5.560968 4.636689 3.926271 5.569376 24 O 4.310188 5.713476 4.330016 3.290891 5.058983 25 O 4.818394 6.310335 5.666382 5.320411 6.675638 21 22 23 24 25 21 C 0.000000 22 C 2.257848 0.000000 23 O 1.389467 1.392120 0.000000 24 O 1.200961 3.403717 2.275250 0.000000 25 O 3.399498 1.197664 2.273424 4.487723 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.246374 -0.336996 -1.347447 2 6 0 -2.014570 -0.921065 -1.060394 3 6 0 -2.298758 1.091128 0.936470 4 6 0 -3.400109 1.271501 0.095903 5 1 0 -3.397392 0.196200 -2.282668 6 1 0 -4.140213 -0.825464 -0.967096 7 1 0 -3.441527 2.164810 -0.522777 8 1 0 -4.375042 0.904219 0.404991 9 6 0 2.212534 -0.787847 -1.189445 10 1 0 2.150159 -1.623874 -1.873549 11 6 0 2.139603 0.525129 -1.425758 12 1 0 2.028179 1.061048 -2.358806 13 1 0 -1.416276 1.701118 0.731634 14 1 0 -1.142748 -0.501557 -1.565952 15 6 0 -2.100224 -0.084049 1.666744 16 1 0 -1.209966 -0.192123 2.281027 17 1 0 -2.970879 -0.613255 2.046158 18 6 0 -1.787797 -1.593293 0.141410 19 1 0 -0.792544 -1.967234 0.370657 20 1 0 -2.589610 -2.196222 0.559243 21 6 0 2.367770 -0.984457 0.281673 22 6 0 2.249555 1.234829 -0.116664 23 8 0 2.393492 0.270674 0.877159 24 8 0 2.453426 -2.003530 0.911324 25 8 0 2.224091 2.408238 0.121791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0675453 0.4071293 0.3710737 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.1744869319 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009546 0.002384 -0.000753 Ang= -1.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.832903039 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.000519713 -0.001379938 0.000079468 2 6 0.000483695 0.002140862 -0.000425440 3 6 0.001939655 -0.001364399 0.000899061 4 6 0.000401287 0.001122436 0.000683628 5 1 0.000349113 0.000816282 -0.000619886 6 1 -0.000648599 -0.000220329 -0.000010168 7 1 -0.000554395 -0.000159150 0.000190093 8 1 0.000752542 -0.000188709 0.000413079 9 6 -0.000764526 0.000267542 0.001478528 10 1 0.000445191 0.000084355 -0.000913189 11 6 0.001467491 0.001334845 0.000532810 12 1 -0.000397525 -0.000435875 0.000077000 13 1 0.000142284 -0.000156948 0.000534786 14 1 0.000388271 -0.001769227 -0.000535898 15 6 -0.003095780 0.002463265 -0.001268464 16 1 0.000170871 -0.000182385 -0.000435859 17 1 -0.000035409 0.000299494 0.000048929 18 6 0.000531021 -0.001347636 0.000244711 19 1 0.000133790 0.000264896 -0.000056888 20 1 0.000036294 -0.000189665 0.000031299 21 6 0.003245061 -0.003458003 0.002909071 22 6 -0.001291904 0.000220422 -0.001625084 23 8 0.000122310 0.000263824 0.000435882 24 8 -0.003039019 0.001430825 -0.002553409 25 8 -0.000262007 0.000143216 -0.000114058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458003 RMS 0.001177674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215500 RMS 0.000506964 Search for a saddle point. Step number 106 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01319 -0.00162 0.00211 0.00306 0.00799 Eigenvalues --- 0.00981 0.01214 0.01313 0.01571 0.01747 Eigenvalues --- 0.02360 0.02792 0.02938 0.03275 0.03429 Eigenvalues --- 0.03897 0.04082 0.04297 0.04645 0.04739 Eigenvalues --- 0.05094 0.05179 0.05365 0.05428 0.05616 Eigenvalues --- 0.05800 0.06092 0.06272 0.06762 0.06841 Eigenvalues --- 0.07018 0.07306 0.07699 0.09399 0.10044 Eigenvalues --- 0.10285 0.10759 0.10882 0.13759 0.14236 Eigenvalues --- 0.15912 0.17294 0.17915 0.20619 0.21558 Eigenvalues --- 0.23826 0.25544 0.27942 0.28114 0.28193 Eigenvalues --- 0.28262 0.28566 0.28894 0.29080 0.29247 Eigenvalues --- 0.29360 0.29376 0.29398 0.30188 0.31792 Eigenvalues --- 0.32349 0.35812 0.38312 0.42461 0.42713 Eigenvalues --- 0.43998 0.70134 0.80681 4.52247 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.41828 -0.24447 0.21826 0.20859 0.20692 D19 R9 D45 D36 D4 1 0.20452 0.18974 -0.17910 0.17644 -0.17116 RFO step: Lambda0=4.205046167D-06 Lambda=-1.65985678D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.05026199 RMS(Int)= 0.00307554 Iteration 2 RMS(Cart)= 0.00528053 RMS(Int)= 0.00017954 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00017950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00064 0.00000 0.00134 0.00138 2.63405 R2 4.09428 0.00054 0.00000 0.02238 0.02260 4.11687 R3 2.05428 0.00008 0.00000 -0.00030 -0.00030 2.05398 R4 2.05470 0.00024 0.00000 -0.00110 -0.00110 2.05359 R5 7.99576 -0.00055 0.00000 0.15964 0.15969 8.15544 R6 2.06288 0.00022 0.00000 0.00026 0.00026 2.06314 R7 2.63727 0.00041 0.00000 -0.00145 -0.00138 2.63589 R8 2.64025 -0.00052 0.00000 -0.00363 -0.00356 2.63670 R9 9.56125 0.00008 0.00000 0.24375 0.24364 9.80489 R10 2.06389 -0.00048 0.00000 -0.00026 -0.00026 2.06363 R11 2.64140 -0.00327 0.00000 0.00659 0.00644 2.64784 R12 2.05492 0.00020 0.00000 -0.00051 -0.00051 2.05442 R13 2.05357 0.00011 0.00000 0.00058 0.00058 2.05415 R14 2.04478 0.00010 0.00000 -0.00084 -0.00084 2.04393 R15 2.52480 0.00036 0.00000 -0.00089 -0.00082 2.52398 R16 2.82003 -0.00070 0.00000 -0.00018 -0.00022 2.81981 R17 2.04423 0.00027 0.00000 -0.00039 -0.00039 2.04383 R18 2.82164 -0.00082 0.00000 -0.00047 -0.00046 2.82118 R19 2.05415 0.00010 0.00000 -0.00050 -0.00050 2.05365 R20 2.05455 -0.00006 0.00000 -0.00030 -0.00030 2.05425 R21 4.09773 0.00142 0.00000 0.01428 0.01413 4.11186 R22 2.05530 0.00016 0.00000 0.00008 0.00008 2.05538 R23 2.05365 0.00010 0.00000 0.00022 0.00022 2.05387 R24 2.62571 0.00107 0.00000 0.00259 0.00261 2.62832 R25 2.26949 -0.00422 0.00000 0.00328 0.00328 2.27276 R26 2.63073 0.00108 0.00000 -0.00132 -0.00127 2.62946 R27 2.26326 0.00026 0.00000 0.00080 0.00080 2.26406 A1 1.80979 -0.00021 0.00000 0.00181 0.00114 1.81093 A2 2.10102 -0.00005 0.00000 -0.00466 -0.00463 2.09639 A3 2.05606 0.00016 0.00000 0.00778 0.00789 2.06395 A4 1.77126 0.00001 0.00000 0.00177 0.00210 1.77336 A5 1.61296 -0.00005 0.00000 -0.01333 -0.01308 1.59988 A6 1.99006 0.00004 0.00000 0.00214 0.00205 1.99212 A7 2.61366 0.00035 0.00000 -0.00103 -0.00137 2.61229 A8 2.03713 0.00031 0.00000 0.00947 0.00926 2.04639 A9 2.12122 -0.00021 0.00000 0.00274 0.00273 2.12396 A10 0.60218 0.00008 0.00000 -0.01000 -0.01008 0.59210 A11 1.44959 -0.00015 0.00000 0.00579 0.00594 1.45554 A12 2.04222 -0.00005 0.00000 -0.00090 -0.00111 2.04110 A13 2.00981 0.00027 0.00000 0.02125 0.02103 2.03084 A14 2.03980 0.00011 0.00000 0.00563 0.00530 2.04510 A15 2.13510 0.00007 0.00000 -0.00493 -0.00486 2.13024 A16 0.74677 0.00002 0.00000 0.01584 0.01607 0.76284 A17 1.59608 -0.00015 0.00000 -0.01927 -0.01928 1.57679 A18 2.04069 -0.00011 0.00000 0.00324 0.00341 2.04410 A19 1.82246 0.00018 0.00000 -0.00539 -0.00599 1.81647 A20 1.80654 -0.00039 0.00000 -0.00890 -0.00869 1.79785 A21 1.57302 0.00015 0.00000 0.00361 0.00390 1.57691 A22 2.06959 0.00012 0.00000 0.00808 0.00823 2.07782 A23 2.08570 -0.00020 0.00000 -0.00485 -0.00491 2.08079 A24 1.98810 0.00010 0.00000 0.00241 0.00235 1.99045 A25 1.50812 0.00036 0.00000 0.01573 0.01605 1.52417 A26 1.55260 -0.00010 0.00000 -0.00431 -0.00426 1.54833 A27 1.64056 -0.00033 0.00000 -0.00236 -0.00281 1.63775 A28 2.27092 -0.00017 0.00000 0.00084 0.00069 2.27161 A29 2.12641 -0.00012 0.00000 0.00036 0.00035 2.12676 A30 1.88548 0.00029 0.00000 -0.00086 -0.00078 1.88470 A31 1.64611 0.00001 0.00000 -0.02303 -0.02309 1.62302 A32 1.83063 0.00025 0.00000 0.02195 0.02165 1.85228 A33 1.16156 -0.00031 0.00000 -0.00696 -0.00640 1.15516 A34 2.27186 -0.00041 0.00000 0.00000 0.00006 2.27192 A35 1.88389 0.00056 0.00000 0.00145 0.00138 1.88527 A36 2.12742 -0.00016 0.00000 -0.00142 -0.00142 2.12600 A37 2.08882 -0.00001 0.00000 -0.00020 -0.00011 2.08872 A38 2.06896 -0.00018 0.00000 0.00127 0.00128 2.07024 A39 1.81123 0.00053 0.00000 -0.00206 -0.00259 1.80864 A40 1.99353 0.00013 0.00000 0.00220 0.00214 1.99567 A41 1.78269 -0.00041 0.00000 -0.00375 -0.00362 1.77908 A42 1.59288 -0.00003 0.00000 0.00006 0.00035 1.59323 A43 1.82047 -0.00063 0.00000 -0.00046 -0.00066 1.81981 A44 2.08957 0.00001 0.00000 -0.00007 -0.00006 2.08951 A45 2.06968 0.00015 0.00000 0.00100 0.00103 2.07071 A46 1.79556 0.00016 0.00000 -0.00584 -0.00582 1.78974 A47 1.58018 0.00032 0.00000 0.00189 0.00202 1.58220 A48 1.98599 -0.00005 0.00000 0.00168 0.00166 1.98765 A49 1.88116 -0.00052 0.00000 -0.00002 -0.00008 1.88108 A50 2.26018 0.00028 0.00000 0.00021 0.00024 2.26042 A51 2.14182 0.00024 0.00000 -0.00018 -0.00015 2.14167 A52 1.88002 -0.00063 0.00000 -0.00021 -0.00021 1.87981 A53 2.26357 0.00013 0.00000 -0.00139 -0.00139 2.26218 A54 2.13959 0.00050 0.00000 0.00160 0.00160 2.14119 A55 1.89415 0.00029 0.00000 -0.00036 -0.00033 1.89382 D1 -1.28781 -0.00003 0.00000 -0.04999 -0.04999 -1.33780 D2 -1.54021 -0.00036 0.00000 -0.05093 -0.05097 -1.59118 D3 1.16305 -0.00024 0.00000 -0.02271 -0.02276 1.14029 D4 0.67321 -0.00020 0.00000 -0.04877 -0.04884 0.62438 D5 0.42082 -0.00053 0.00000 -0.04971 -0.04982 0.37100 D6 3.12408 -0.00041 0.00000 -0.02149 -0.02161 3.10247 D7 -3.03709 0.00009 0.00000 -0.03797 -0.03786 -3.07495 D8 2.99370 -0.00024 0.00000 -0.03890 -0.03885 2.95486 D9 -0.58622 -0.00012 0.00000 -0.01069 -0.01063 -0.59686 D10 -0.12168 0.00021 0.00000 0.05465 0.05448 -0.06720 D11 2.05531 0.00024 0.00000 0.05701 0.05690 2.11221 D12 -2.22654 0.00034 0.00000 0.05946 0.05936 -2.16718 D13 -2.31202 0.00035 0.00000 0.05828 0.05822 -2.25380 D14 -0.13504 0.00039 0.00000 0.06064 0.06064 -0.07439 D15 1.86630 0.00048 0.00000 0.06309 0.06310 1.92941 D16 1.96212 0.00032 0.00000 0.05908 0.05899 2.02111 D17 -2.14408 0.00035 0.00000 0.06144 0.06141 -2.08267 D18 -0.14274 0.00045 0.00000 0.06389 0.06388 -0.07887 D19 -1.97297 -0.00002 0.00000 -0.03519 -0.03533 -2.00830 D20 0.30125 -0.00021 0.00000 -0.03513 -0.03543 0.26581 D21 2.18623 0.00008 0.00000 -0.03630 -0.03649 2.14974 D22 -1.56822 0.00042 0.00000 -0.02945 -0.02931 -1.59753 D23 0.70600 0.00022 0.00000 -0.02940 -0.02942 0.67658 D24 2.59099 0.00051 0.00000 -0.03056 -0.03047 2.56051 D25 1.74742 0.00025 0.00000 -0.05831 -0.05843 1.68899 D26 -2.26155 0.00006 0.00000 -0.05826 -0.05853 -2.32008 D27 -0.37657 0.00034 0.00000 -0.05942 -0.05959 -0.43615 D28 -1.06035 -0.00014 0.00000 -0.02145 -0.02145 -1.08181 D29 -3.05409 0.00010 0.00000 -0.01364 -0.01355 -3.06764 D30 0.66098 -0.00009 0.00000 -0.01914 -0.01909 0.64189 D31 1.75201 -0.00003 0.00000 -0.01053 -0.01063 1.74138 D32 -0.24172 0.00022 0.00000 -0.00273 -0.00273 -0.24445 D33 -2.80984 0.00002 0.00000 -0.00822 -0.00827 -2.81811 D34 1.64169 0.00006 0.00000 0.00932 0.00915 1.65084 D35 -0.35204 0.00031 0.00000 0.01712 0.01705 -0.33499 D36 -2.92016 0.00012 0.00000 0.01163 0.01151 -2.90865 D37 0.87466 -0.00043 0.00000 -0.05198 -0.05225 0.82241 D38 -1.12373 -0.00013 0.00000 -0.04122 -0.04136 -1.16509 D39 2.59412 -0.00020 0.00000 -0.05261 -0.05289 2.54123 D40 1.70993 -0.00031 0.00000 -0.02753 -0.02757 1.68236 D41 -0.28846 -0.00002 0.00000 -0.01678 -0.01668 -0.30513 D42 -2.85380 -0.00009 0.00000 -0.02816 -0.02821 -2.88201 D43 -1.03273 -0.00049 0.00000 -0.03949 -0.03945 -1.07217 D44 -3.03111 -0.00019 0.00000 -0.02874 -0.02856 -3.05967 D45 0.68673 -0.00026 0.00000 -0.04012 -0.04009 0.64664 D46 -1.84491 0.00017 0.00000 -0.02596 -0.02547 -1.87038 D47 0.48654 -0.00018 0.00000 -0.02823 -0.02803 0.45851 D48 2.55864 -0.00046 0.00000 -0.03789 -0.03761 2.52103 D49 2.63766 0.00027 0.00000 -0.01674 -0.01674 2.62092 D50 -1.31407 -0.00008 0.00000 -0.01901 -0.01930 -1.33337 D51 0.75803 -0.00036 0.00000 -0.02867 -0.02888 0.72915 D52 0.37304 0.00027 0.00000 -0.03523 -0.03502 0.33802 D53 2.70449 -0.00009 0.00000 -0.03750 -0.03758 2.66691 D54 -1.50659 -0.00036 0.00000 -0.04716 -0.04716 -1.55375 D55 3.10438 0.00004 0.00000 -0.00960 -0.00975 3.09463 D56 -0.59665 -0.00003 0.00000 -0.00258 -0.00260 -0.59926 D57 1.13406 0.00018 0.00000 -0.00330 -0.00329 1.13077 D58 0.98767 -0.00021 0.00000 -0.01963 -0.01962 0.96806 D59 -2.71336 -0.00028 0.00000 -0.01261 -0.01247 -2.72583 D60 -0.98265 -0.00007 0.00000 -0.01333 -0.01316 -0.99581 D61 0.36192 -0.00018 0.00000 -0.02207 -0.02203 0.33989 D62 2.94406 -0.00026 0.00000 -0.01505 -0.01488 2.92918 D63 -1.60841 -0.00004 0.00000 -0.01577 -0.01557 -1.62398 D64 0.47698 0.00009 0.00000 0.00603 0.00518 0.48216 D65 -1.50628 -0.00008 0.00000 -0.00238 -0.00280 -1.50908 D66 1.64171 -0.00026 0.00000 -0.00875 -0.00920 1.63250 D67 1.95037 0.00049 0.00000 0.02291 0.02254 1.97291 D68 -0.03288 0.00032 0.00000 0.01450 0.01457 -0.01832 D69 3.11510 0.00014 0.00000 0.00814 0.00816 3.12326 D70 -1.16127 0.00046 0.00000 0.00992 0.00952 -1.15175 D71 3.13866 0.00029 0.00000 0.00151 0.00155 3.14021 D72 0.00346 0.00011 0.00000 -0.00486 -0.00486 -0.00140 D73 -1.58403 0.00009 0.00000 0.00837 0.00845 -1.57558 D74 1.55028 0.00006 0.00000 0.00955 0.00962 1.55990 D75 -3.12431 -0.00012 0.00000 -0.00871 -0.00873 -3.13304 D76 0.01000 -0.00016 0.00000 -0.00753 -0.00756 0.00244 D77 -0.00968 -0.00010 0.00000 0.00300 0.00299 -0.00669 D78 3.12463 -0.00013 0.00000 0.00418 0.00416 3.12880 D79 1.52039 -0.00044 0.00000 -0.02423 -0.02420 1.49618 D80 -1.61745 -0.00020 0.00000 -0.02480 -0.02478 -1.64223 D81 0.00383 -0.00009 0.00000 0.00520 0.00521 0.00904 D82 -3.13401 0.00015 0.00000 0.00463 0.00464 -3.12937 D83 -3.13201 -0.00025 0.00000 -0.00053 -0.00056 -3.13257 D84 0.01334 0.00000 0.00000 -0.00110 -0.00113 0.01221 D85 -0.09576 0.00026 0.00000 0.03860 0.03861 -0.05715 D86 2.09767 0.00006 0.00000 0.03551 0.03548 2.13316 D87 -2.18574 0.00011 0.00000 0.03706 0.03704 -2.14870 D88 -2.27824 0.00023 0.00000 0.04140 0.04146 -2.23677 D89 -0.08480 0.00003 0.00000 0.03832 0.03833 -0.04646 D90 1.91497 0.00008 0.00000 0.03987 0.03989 1.95486 D91 1.99575 0.00016 0.00000 0.03959 0.03962 2.03537 D92 -2.09400 -0.00004 0.00000 0.03650 0.03649 -2.05750 D93 -0.09423 0.00000 0.00000 0.03805 0.03805 -0.05618 D94 0.01202 0.00004 0.00000 0.00036 0.00037 0.01239 D95 -3.12290 0.00007 0.00000 -0.00072 -0.00070 -3.12360 D96 -0.00997 0.00003 0.00000 -0.00323 -0.00324 -0.01321 D97 3.12820 -0.00020 0.00000 -0.00272 -0.00272 3.12547 Item Value Threshold Converged? Maximum Force 0.004216 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.215727 0.001800 NO RMS Displacement 0.053116 0.001200 NO Predicted change in Energy=-4.650268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.997776 -1.298601 0.489343 2 6 0 -0.638339 -1.314045 0.181773 3 6 0 -1.095429 1.340673 1.115025 4 6 0 -2.359238 0.749816 1.136986 5 1 0 -2.736721 -1.412107 -0.299628 6 1 0 -2.311854 -1.692116 1.452386 7 1 0 -3.116604 1.097218 0.438701 8 1 0 -2.759496 0.387918 2.080604 9 6 0 2.583230 -0.316640 -2.511128 10 1 0 2.733386 -1.379451 -2.644345 11 6 0 1.756590 0.522053 -3.141341 12 1 0 1.054123 0.338413 -3.942945 13 1 0 -0.826775 1.910651 0.223132 14 1 0 -0.356149 -1.085591 -0.847851 15 6 0 -0.044474 0.878628 1.918335 16 1 0 0.936489 1.339437 1.838448 17 1 0 -0.276886 0.487797 2.905726 18 6 0 0.336777 -1.125330 1.161135 19 1 0 1.385059 -1.074513 0.875597 20 1 0 0.169866 -1.544209 2.150046 21 6 0 3.334611 0.462177 -1.483766 22 6 0 1.935732 1.880085 -2.547689 23 8 0 2.909461 1.784351 -1.558338 24 8 0 4.163515 0.089485 -0.696051 25 8 0 1.382676 2.909070 -2.813645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393882 0.000000 3 C 2.858579 2.850862 0.000000 4 C 2.178556 2.851920 1.395281 0.000000 5 H 1.086921 2.155126 3.503267 2.623026 0.000000 6 H 1.086715 2.134958 3.285012 2.462672 1.824409 7 H 2.644672 3.467275 2.145188 1.087150 2.643134 8 H 2.440630 3.316858 2.146906 1.087010 2.984312 9 C 5.563515 4.315674 5.424776 6.234906 5.864525 10 H 5.675424 4.399972 6.015958 6.690819 5.951540 11 C 5.530996 4.488878 5.188525 5.941043 5.657397 12 H 5.624864 4.754824 5.586426 6.134003 5.541533 13 H 3.426575 3.230462 1.092027 2.128641 3.868061 14 H 2.128004 1.091764 3.207206 3.364619 2.464606 15 C 3.255416 2.859395 1.401178 2.446473 4.173131 16 H 4.170041 3.502231 2.156857 3.420748 5.063085 17 H 3.462887 3.285910 2.145698 2.744683 4.464831 18 C 2.435460 1.394853 2.852106 3.284090 3.415034 19 H 3.412181 2.152419 3.470341 4.173279 4.299324 20 H 2.741702 2.140156 3.315838 3.561630 3.803498 21 C 5.952130 4.659755 5.210635 6.274631 6.463450 22 C 5.899161 4.927299 4.784806 5.770711 6.141996 23 O 6.146428 5.021447 4.835583 6.007847 6.609165 24 O 6.425998 5.079200 5.701048 6.807522 7.072848 25 O 6.327850 5.558033 4.902582 5.854210 6.477829 6 7 8 9 10 6 H 0.000000 7 H 3.074990 0.000000 8 H 2.218464 1.823864 0.000000 9 C 6.446954 6.571803 7.079910 0.000000 10 H 6.506566 7.061264 7.457915 1.081602 0.000000 11 C 6.523580 6.074169 6.905196 1.335630 2.194734 12 H 6.675511 6.096686 7.129467 2.194849 2.730814 13 H 4.086129 2.439561 3.082909 4.905623 5.632224 14 H 3.079568 3.746997 4.064869 3.463774 3.585941 15 C 3.459313 3.416882 2.763779 5.287120 5.799438 16 H 4.459942 4.294825 3.824177 4.936918 5.542258 17 H 3.317425 3.810723 2.618044 6.178162 6.584196 18 C 2.724209 4.169829 3.566826 4.380188 4.504441 19 H 3.792266 5.017197 4.557201 3.671497 3.781661 20 H 2.582157 4.550465 3.509858 5.390529 5.439206 21 C 6.718967 6.761459 7.060339 1.492180 2.258320 22 C 6.841286 5.920937 6.759647 2.290457 3.357108 23 O 6.957902 6.385435 6.879608 2.329892 3.349636 24 O 7.051260 7.436620 7.465049 2.440644 2.828231 25 O 7.281447 5.839869 6.889663 3.455148 4.499388 11 12 13 14 15 11 C 0.000000 12 H 1.081551 0.000000 13 H 4.463368 4.833830 0.000000 14 H 3.508316 3.687312 3.216514 0.000000 15 C 5.382499 5.987767 2.133256 3.406918 0.000000 16 H 5.112630 5.868594 2.458583 3.842900 1.086744 17 H 6.379907 6.978410 3.085969 4.070771 1.087062 18 C 4.820896 5.358056 3.383915 2.125500 2.175902 19 H 4.338530 5.032318 3.772151 2.449939 2.635456 20 H 5.897958 6.438224 4.079504 3.078053 2.443312 21 C 2.289387 3.356115 4.725326 4.052368 4.813100 22 C 1.492905 2.258479 3.912777 4.115508 4.986933 23 O 2.329894 3.349532 4.141141 4.405176 4.651164 24 O 3.458301 4.502511 5.391153 4.672388 5.016465 25 O 2.438246 2.826931 3.885939 4.779662 5.343321 16 17 18 19 20 16 H 0.000000 17 H 1.826650 0.000000 18 C 2.625544 2.454049 0.000000 19 H 2.637319 3.053571 1.087662 0.000000 20 H 3.000036 2.213524 1.086860 1.822506 0.000000 21 C 4.190189 5.684294 4.301475 3.424728 5.219750 22 C 4.530893 6.047634 5.034337 4.555412 6.075590 23 O 3.953319 5.635754 4.741359 4.052277 5.686546 24 O 4.289494 5.731370 4.423668 3.397762 5.168990 25 O 4.929990 6.428678 5.759267 5.429497 6.777966 21 22 23 24 25 21 C 0.000000 22 C 2.258154 0.000000 23 O 1.390848 1.391449 0.000000 24 O 1.202695 3.405559 2.277885 0.000000 25 O 3.400870 1.198087 2.274172 4.490805 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.263165 -0.230261 -1.397498 2 6 0 -2.045961 -0.848909 -1.117148 3 6 0 -2.352037 1.040854 0.995322 4 6 0 -3.461980 1.260309 0.178821 5 1 0 -3.371878 0.379910 -2.290398 6 1 0 -4.177274 -0.728288 -1.085532 7 1 0 -3.534147 2.193394 -0.374386 8 1 0 -4.422586 0.839514 0.464760 9 6 0 2.268692 -0.783177 -1.184120 10 1 0 2.220207 -1.614229 -1.874673 11 6 0 2.215098 0.531509 -1.413545 12 1 0 2.125727 1.074146 -2.344840 13 1 0 -1.475249 1.669026 0.824545 14 1 0 -1.153490 -0.432958 -1.588771 15 6 0 -2.146666 -0.175433 1.659978 16 1 0 -1.246457 -0.320075 2.251346 17 1 0 -3.012843 -0.724286 2.020815 18 6 0 -1.856055 -1.601081 0.042071 19 1 0 -0.873691 -2.012290 0.263154 20 1 0 -2.679768 -2.206598 0.411001 21 6 0 2.394541 -0.989166 0.288406 22 6 0 2.301982 1.233599 -0.098903 23 8 0 2.419566 0.263702 0.891857 24 8 0 2.460990 -2.013690 0.914833 25 8 0 2.278790 2.406649 0.143643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0637581 0.3939922 0.3618683 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 730.1021123671 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.015500 0.002716 0.001812 Ang= -1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833156377 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000512352 -0.001110981 -0.001149535 2 6 -0.000387965 0.000443225 -0.000070116 3 6 0.003497073 -0.002018525 0.003234731 4 6 0.000369648 0.001697724 0.000739008 5 1 0.000185946 0.000325561 -0.000452192 6 1 -0.000284137 -0.000026688 0.000222318 7 1 -0.000319203 -0.000193084 -0.000106694 8 1 0.000600665 -0.000117133 0.000076490 9 6 0.000114520 0.000712096 0.001396396 10 1 0.000232564 -0.000282991 -0.000686473 11 6 0.000519724 0.001425742 0.000530259 12 1 -0.000358363 -0.000510311 -0.000162639 13 1 0.000078619 -0.000349387 0.000541287 14 1 -0.000449623 -0.000586272 -0.000250474 15 6 -0.004423010 0.002183596 -0.003567679 16 1 0.000128258 0.000194291 -0.000185014 17 1 -0.000040345 0.000190291 -0.000056748 18 6 0.000956237 -0.000620884 0.000735889 19 1 0.000087792 0.000198019 -0.000008638 20 1 -0.000017995 -0.000017883 0.000030106 21 6 0.005169606 -0.003728544 0.004965020 22 6 -0.001564610 0.000509251 -0.002007578 23 8 0.000412127 -0.000370204 0.000835380 24 8 -0.005244892 0.002376867 -0.004732620 25 8 0.000225012 -0.000323779 0.000129515 ------------------------------------------------------------------- Cartesian Forces: Max 0.005244892 RMS 0.001671096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007450733 RMS 0.000756765 Search for a saddle point. Step number 107 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01316 0.00001 0.00256 0.00311 0.00799 Eigenvalues --- 0.00982 0.01220 0.01315 0.01566 0.01746 Eigenvalues --- 0.02354 0.02797 0.02940 0.03274 0.03425 Eigenvalues --- 0.03889 0.04078 0.04295 0.04643 0.04746 Eigenvalues --- 0.05099 0.05180 0.05366 0.05424 0.05608 Eigenvalues --- 0.05802 0.06096 0.06267 0.06765 0.06847 Eigenvalues --- 0.07016 0.07332 0.07691 0.09397 0.10030 Eigenvalues --- 0.10283 0.10754 0.10872 0.13753 0.14201 Eigenvalues --- 0.15873 0.17232 0.17918 0.20596 0.21553 Eigenvalues --- 0.23810 0.25542 0.27913 0.28102 0.28187 Eigenvalues --- 0.28261 0.28566 0.28894 0.29080 0.29247 Eigenvalues --- 0.29360 0.29376 0.29398 0.30171 0.31819 Eigenvalues --- 0.32350 0.35882 0.38319 0.42458 0.42712 Eigenvalues --- 0.43982 0.70255 0.80683 4.51114 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.41754 -0.24412 0.21832 0.20926 0.20817 D19 R9 D45 D36 D4 1 0.20569 0.18937 -0.17861 0.17666 -0.17109 RFO step: Lambda0=1.300957616D-06 Lambda=-3.89630780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02262830 RMS(Int)= 0.00028505 Iteration 2 RMS(Cart)= 0.00034343 RMS(Int)= 0.00011028 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 -0.00067 0.00000 -0.00175 -0.00183 2.63223 R2 4.11687 0.00083 0.00000 0.02980 0.02977 4.14664 R3 2.05398 0.00017 0.00000 0.00048 0.00048 2.05446 R4 2.05359 0.00029 0.00000 0.00061 0.00061 2.05420 R5 8.15544 -0.00044 0.00000 0.04511 0.04498 8.20042 R6 2.06314 0.00000 0.00000 -0.00050 -0.00050 2.06263 R7 2.63589 0.00081 0.00000 0.00204 0.00204 2.63793 R8 2.63670 -0.00077 0.00000 -0.00444 -0.00438 2.63232 R9 9.80489 -0.00008 0.00000 0.02550 0.02566 9.83055 R10 2.06363 -0.00060 0.00000 -0.00180 -0.00180 2.06183 R11 2.64784 -0.00547 0.00000 -0.01735 -0.01737 2.63047 R12 2.05442 0.00023 0.00000 0.00036 0.00036 2.05477 R13 2.05415 -0.00012 0.00000 -0.00053 -0.00053 2.05362 R14 2.04393 0.00040 0.00000 0.00188 0.00188 2.04581 R15 2.52398 0.00068 0.00000 0.00111 0.00116 2.52513 R16 2.81981 -0.00076 0.00000 -0.00288 -0.00286 2.81695 R17 2.04383 0.00044 0.00000 0.00133 0.00133 2.04516 R18 2.82118 -0.00077 0.00000 -0.00348 -0.00347 2.81771 R19 2.05365 0.00021 0.00000 0.00060 0.00060 2.05425 R20 2.05425 -0.00011 0.00000 -0.00013 -0.00013 2.05412 R21 4.11186 0.00088 0.00000 0.01763 0.01758 4.12944 R22 2.05538 0.00010 0.00000 -0.00049 -0.00049 2.05489 R23 2.05387 0.00004 0.00000 -0.00017 -0.00017 2.05370 R24 2.62832 0.00029 0.00000 0.00511 0.00508 2.63340 R25 2.27276 -0.00745 0.00000 -0.01173 -0.01173 2.26103 R26 2.62946 0.00127 0.00000 0.00581 0.00576 2.63522 R27 2.26406 -0.00041 0.00000 -0.00118 -0.00118 2.26287 A1 1.81093 -0.00023 0.00000 -0.00238 -0.00276 1.80817 A2 2.09639 -0.00008 0.00000 -0.00444 -0.00433 2.09206 A3 2.06395 0.00008 0.00000 0.00690 0.00684 2.07079 A4 1.77336 0.00030 0.00000 0.00521 0.00526 1.77861 A5 1.59988 -0.00022 0.00000 -0.01210 -0.01180 1.58808 A6 1.99212 0.00009 0.00000 0.00261 0.00257 1.99469 A7 2.61229 0.00031 0.00000 -0.02923 -0.02926 2.58303 A8 2.04639 -0.00022 0.00000 -0.00278 -0.00292 2.04347 A9 2.12396 0.00002 0.00000 0.00551 0.00562 2.12957 A10 0.59210 0.00054 0.00000 -0.02206 -0.02174 0.57035 A11 1.45554 -0.00037 0.00000 0.02235 0.02244 1.47798 A12 2.04110 0.00015 0.00000 0.00441 0.00416 2.04527 A13 2.03084 0.00008 0.00000 0.00835 0.00826 2.03910 A14 2.04510 -0.00010 0.00000 0.00209 0.00208 2.04718 A15 2.13024 0.00037 0.00000 0.00149 0.00136 2.13160 A16 0.76284 0.00000 0.00000 -0.00814 -0.00807 0.75476 A17 1.57679 -0.00022 0.00000 0.00807 0.00804 1.58484 A18 2.04410 -0.00024 0.00000 0.00064 0.00069 2.04480 A19 1.81647 0.00008 0.00000 -0.00649 -0.00669 1.80978 A20 1.79785 -0.00031 0.00000 -0.00786 -0.00778 1.79007 A21 1.57691 0.00009 0.00000 0.00170 0.00179 1.57871 A22 2.07782 0.00015 0.00000 0.00755 0.00749 2.08531 A23 2.08079 -0.00019 0.00000 -0.00480 -0.00476 2.07603 A24 1.99045 0.00011 0.00000 0.00395 0.00392 1.99437 A25 1.52417 0.00023 0.00000 -0.00136 -0.00129 1.52288 A26 1.54833 -0.00007 0.00000 0.00431 0.00419 1.55252 A27 1.63775 -0.00033 0.00000 0.00679 0.00679 1.64454 A28 2.27161 -0.00020 0.00000 -0.00180 -0.00175 2.26985 A29 2.12676 -0.00015 0.00000 -0.00067 -0.00071 2.12604 A30 1.88470 0.00034 0.00000 0.00262 0.00257 1.88727 A31 1.62302 -0.00016 0.00000 -0.00579 -0.00584 1.61718 A32 1.85228 0.00036 0.00000 -0.00417 -0.00421 1.84807 A33 1.15516 -0.00024 0.00000 0.00870 0.00875 1.16392 A34 2.27192 -0.00027 0.00000 -0.00297 -0.00297 2.26896 A35 1.88527 0.00025 0.00000 0.00172 0.00172 1.88699 A36 2.12600 0.00002 0.00000 0.00125 0.00123 2.12723 A37 2.08872 -0.00022 0.00000 0.00086 0.00093 2.08964 A38 2.07024 -0.00016 0.00000 0.00164 0.00162 2.07186 A39 1.80864 0.00102 0.00000 0.00065 0.00043 1.80907 A40 1.99567 0.00018 0.00000 -0.00011 -0.00014 1.99553 A41 1.77908 -0.00033 0.00000 -0.00178 -0.00170 1.77738 A42 1.59323 -0.00037 0.00000 -0.00359 -0.00350 1.58973 A43 1.81981 -0.00089 0.00000 -0.00439 -0.00459 1.81522 A44 2.08951 0.00012 0.00000 0.00201 0.00198 2.09150 A45 2.07071 0.00013 0.00000 0.00088 0.00091 2.07162 A46 1.78974 0.00026 0.00000 -0.00551 -0.00542 1.78432 A47 1.58220 0.00037 0.00000 0.00055 0.00063 1.58283 A48 1.98765 -0.00008 0.00000 0.00236 0.00233 1.98998 A49 1.88108 -0.00036 0.00000 -0.00310 -0.00306 1.87802 A50 2.26042 0.00030 0.00000 0.00337 0.00335 2.26377 A51 2.14167 0.00005 0.00000 -0.00026 -0.00029 2.14139 A52 1.87981 -0.00057 0.00000 -0.00249 -0.00247 1.87734 A53 2.26218 0.00035 0.00000 0.00164 0.00163 2.26380 A54 2.14119 0.00022 0.00000 0.00085 0.00084 2.14203 A55 1.89382 0.00034 0.00000 0.00126 0.00124 1.89506 D1 -1.33780 -0.00019 0.00000 -0.02757 -0.02759 -1.36539 D2 -1.59118 -0.00042 0.00000 -0.03763 -0.03722 -1.62840 D3 1.14029 -0.00053 0.00000 -0.01726 -0.01716 1.12313 D4 0.62438 -0.00003 0.00000 -0.02497 -0.02515 0.59922 D5 0.37100 -0.00025 0.00000 -0.03503 -0.03478 0.33621 D6 3.10247 -0.00036 0.00000 -0.01466 -0.01472 3.08774 D7 -3.07495 0.00017 0.00000 -0.01418 -0.01426 -3.08921 D8 2.95486 -0.00005 0.00000 -0.02424 -0.02389 2.93096 D9 -0.59686 -0.00017 0.00000 -0.00387 -0.00383 -0.60069 D10 -0.06720 0.00008 0.00000 0.03684 0.03688 -0.03032 D11 2.11221 0.00014 0.00000 0.03871 0.03872 2.15092 D12 -2.16718 0.00024 0.00000 0.04234 0.04233 -2.12484 D13 -2.25380 0.00014 0.00000 0.04047 0.04054 -2.21326 D14 -0.07439 0.00019 0.00000 0.04234 0.04238 -0.03202 D15 1.92941 0.00029 0.00000 0.04597 0.04600 1.97540 D16 2.02111 0.00006 0.00000 0.04002 0.04009 2.06120 D17 -2.08267 0.00012 0.00000 0.04190 0.04192 -2.04074 D18 -0.07887 0.00022 0.00000 0.04552 0.04554 -0.03332 D19 -2.00830 0.00010 0.00000 0.00427 0.00411 -2.00419 D20 0.26581 -0.00011 0.00000 0.00221 0.00211 0.26792 D21 2.14974 0.00023 0.00000 0.00510 0.00498 2.15472 D22 -1.59753 0.00017 0.00000 0.03610 0.03643 -1.56110 D23 0.67658 -0.00004 0.00000 0.03404 0.03442 0.71100 D24 2.56051 0.00030 0.00000 0.03692 0.03729 2.59780 D25 1.68899 0.00038 0.00000 -0.00765 -0.00773 1.68126 D26 -2.32008 0.00018 0.00000 -0.00971 -0.00973 -2.32982 D27 -0.43615 0.00052 0.00000 -0.00682 -0.00686 -0.44302 D28 -1.08181 0.00000 0.00000 -0.01483 -0.01488 -1.09668 D29 -3.06764 0.00026 0.00000 -0.00568 -0.00569 -3.07333 D30 0.64189 -0.00005 0.00000 -0.01647 -0.01654 0.62535 D31 1.74138 0.00002 0.00000 -0.02610 -0.02581 1.71557 D32 -0.24445 0.00027 0.00000 -0.01695 -0.01662 -0.26107 D33 -2.81811 -0.00003 0.00000 -0.02774 -0.02747 -2.84558 D34 1.65084 -0.00020 0.00000 0.00389 0.00363 1.65447 D35 -0.33499 0.00006 0.00000 0.01304 0.01282 -0.32217 D36 -2.90865 -0.00024 0.00000 0.00224 0.00197 -2.90668 D37 0.82241 -0.00023 0.00000 -0.00961 -0.00970 0.81271 D38 -1.16509 0.00003 0.00000 0.00102 0.00104 -1.16405 D39 2.54123 -0.00014 0.00000 -0.01311 -0.01315 2.52808 D40 1.68236 -0.00023 0.00000 -0.01638 -0.01646 1.66591 D41 -0.30513 0.00003 0.00000 -0.00576 -0.00572 -0.31085 D42 -2.88201 -0.00014 0.00000 -0.01988 -0.01990 -2.90191 D43 -1.07217 -0.00026 0.00000 -0.02880 -0.02886 -1.10104 D44 -3.05967 0.00000 0.00000 -0.01818 -0.01813 -3.07780 D45 0.64664 -0.00017 0.00000 -0.03230 -0.03231 0.61433 D46 -1.87038 -0.00008 0.00000 -0.01287 -0.01295 -1.88333 D47 0.45851 -0.00033 0.00000 -0.02016 -0.02018 0.43833 D48 2.52103 -0.00044 0.00000 -0.01655 -0.01660 2.50444 D49 2.62092 0.00015 0.00000 -0.00571 -0.00576 2.61516 D50 -1.33337 -0.00010 0.00000 -0.01300 -0.01299 -1.34637 D51 0.72915 -0.00021 0.00000 -0.00939 -0.00941 0.71974 D52 0.33802 0.00025 0.00000 -0.00298 -0.00305 0.33497 D53 2.66691 0.00000 0.00000 -0.01027 -0.01028 2.65663 D54 -1.55375 -0.00012 0.00000 -0.00666 -0.00670 -1.56045 D55 3.09463 0.00016 0.00000 -0.00143 -0.00149 3.09315 D56 -0.59926 -0.00017 0.00000 0.00324 0.00324 -0.59602 D57 1.13077 -0.00005 0.00000 -0.00009 -0.00012 1.13065 D58 0.96806 0.00008 0.00000 -0.01839 -0.01838 0.94968 D59 -2.72583 -0.00026 0.00000 -0.01371 -0.01365 -2.73949 D60 -0.99581 -0.00014 0.00000 -0.01704 -0.01701 -1.01282 D61 0.33989 0.00011 0.00000 -0.01415 -0.01417 0.32572 D62 2.92918 -0.00022 0.00000 -0.00948 -0.00944 2.91974 D63 -1.62398 -0.00011 0.00000 -0.01281 -0.01280 -1.63678 D64 0.48216 0.00012 0.00000 0.00061 0.00059 0.48274 D65 -1.50908 -0.00010 0.00000 0.01314 0.01312 -1.49595 D66 1.63250 -0.00020 0.00000 0.00772 0.00772 1.64022 D67 1.97291 0.00039 0.00000 0.00263 0.00260 1.97551 D68 -0.01832 0.00016 0.00000 0.01516 0.01513 -0.00319 D69 3.12326 0.00006 0.00000 0.00974 0.00973 3.13299 D70 -1.15175 0.00049 0.00000 -0.00791 -0.00792 -1.15967 D71 3.14021 0.00027 0.00000 0.00461 0.00461 -3.13837 D72 -0.00140 0.00017 0.00000 -0.00081 -0.00079 -0.00219 D73 -1.57558 0.00004 0.00000 -0.00587 -0.00579 -1.58137 D74 1.55990 -0.00001 0.00000 -0.00503 -0.00496 1.55494 D75 -3.13304 -0.00002 0.00000 -0.00843 -0.00844 -3.14148 D76 0.00244 -0.00007 0.00000 -0.00760 -0.00761 -0.00517 D77 -0.00669 -0.00011 0.00000 0.00105 0.00102 -0.00566 D78 3.12880 -0.00016 0.00000 0.00188 0.00185 3.13065 D79 1.49618 -0.00056 0.00000 -0.00401 -0.00402 1.49216 D80 -1.64223 -0.00028 0.00000 -0.00403 -0.00404 -1.64627 D81 0.00904 -0.00017 0.00000 0.00030 0.00030 0.00933 D82 -3.12937 0.00011 0.00000 0.00028 0.00028 -3.12909 D83 -3.13257 -0.00026 0.00000 -0.00457 -0.00458 -3.13715 D84 0.01221 0.00002 0.00000 -0.00459 -0.00459 0.00761 D85 -0.05715 0.00020 0.00000 0.02564 0.02569 -0.03146 D86 2.13316 0.00005 0.00000 0.02331 0.02334 2.15650 D87 -2.14870 0.00009 0.00000 0.02525 0.02528 -2.12343 D88 -2.23677 0.00015 0.00000 0.02519 0.02523 -2.21154 D89 -0.04646 0.00000 0.00000 0.02287 0.02288 -0.02359 D90 1.95486 0.00004 0.00000 0.02480 0.02481 1.97968 D91 2.03537 0.00010 0.00000 0.02640 0.02642 2.06180 D92 -2.05750 -0.00005 0.00000 0.02408 0.02407 -2.03343 D93 -0.05618 -0.00001 0.00000 0.02601 0.02601 -0.03017 D94 0.01239 0.00001 0.00000 -0.00084 -0.00082 0.01157 D95 -3.12360 0.00005 0.00000 -0.00162 -0.00159 -3.12520 D96 -0.01321 0.00009 0.00000 0.00036 0.00035 -0.01285 D97 3.12547 -0.00016 0.00000 0.00039 0.00037 3.12585 Item Value Threshold Converged? Maximum Force 0.007451 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.109180 0.001800 NO RMS Displacement 0.022684 0.001200 NO Predicted change in Energy=-2.036624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.003841 -1.299772 0.470297 2 6 0 -0.638305 -1.324693 0.196620 3 6 0 -1.089248 1.334664 1.122742 4 6 0 -2.355817 0.755675 1.153114 5 1 0 -2.720555 -1.392143 -0.341945 6 1 0 -2.352110 -1.695301 1.421042 7 1 0 -3.120931 1.105919 0.464464 8 1 0 -2.741992 0.384598 2.098709 9 6 0 2.589733 -0.306854 -2.519043 10 1 0 2.744584 -1.370204 -2.650661 11 6 0 1.760101 0.526338 -3.153903 12 1 0 1.052253 0.331375 -3.949021 13 1 0 -0.818703 1.899690 0.229439 14 1 0 -0.333338 -1.114211 -0.830054 15 6 0 -0.047753 0.879670 1.926415 16 1 0 0.937457 1.330625 1.838620 17 1 0 -0.280626 0.501837 2.918666 18 6 0 0.320093 -1.146669 1.195825 19 1 0 1.374679 -1.109087 0.933372 20 1 0 0.124575 -1.552806 2.184709 21 6 0 3.346012 0.477384 -1.501643 22 6 0 1.938437 1.888738 -2.574813 23 8 0 2.918075 1.800883 -1.586269 24 8 0 4.175055 0.115051 -0.718713 25 8 0 1.383939 2.914461 -2.847460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392914 0.000000 3 C 2.863987 2.851882 0.000000 4 C 2.194308 2.862282 1.392964 0.000000 5 H 1.087175 2.151829 3.498850 2.642227 0.000000 6 H 1.087037 2.138618 3.296133 2.465580 1.826412 7 H 2.652409 3.484687 2.147881 1.087340 2.655355 8 H 2.456358 3.311362 2.141658 1.086729 3.018951 9 C 5.569826 4.339476 5.430661 6.250774 5.840956 10 H 5.682682 4.421879 6.021059 6.708365 5.932824 11 C 5.535048 4.517153 5.202102 5.961859 5.627073 12 H 5.615223 4.773561 5.596016 6.150346 5.496871 13 H 3.420397 3.229592 1.091072 2.127126 3.844436 14 H 2.125070 1.091497 3.222080 3.394090 2.452408 15 C 3.270554 2.863591 1.391984 2.437319 4.177375 16 H 4.176425 3.497127 2.149425 3.412644 5.054640 17 H 3.494249 3.297526 2.138413 2.736426 4.491325 18 C 2.439365 1.395933 2.854575 3.283479 3.416217 19 H 3.415435 2.154389 3.475445 4.176389 4.298546 20 H 2.744702 2.141617 3.307359 3.541980 3.808486 21 C 5.972249 4.691094 5.224352 6.295715 6.453160 22 C 5.914460 4.964532 4.811006 5.798438 6.120138 23 O 6.169990 5.059224 4.859499 6.034121 6.598326 24 O 6.449359 5.106773 5.708879 6.823960 7.068454 25 O 6.343841 5.596991 4.937095 5.886486 6.455332 6 7 8 9 10 6 H 0.000000 7 H 3.058261 0.000000 8 H 2.221987 1.826103 0.000000 9 C 6.471002 6.596130 7.087244 0.000000 10 H 6.531519 7.087980 7.465813 1.082597 0.000000 11 C 6.540342 6.103521 6.919455 1.336243 2.195298 12 H 6.673431 6.123254 7.139619 2.194543 2.728571 13 H 4.085978 2.446541 3.080375 4.903104 5.628872 14 H 3.079048 3.791494 4.077462 3.471146 3.585212 15 C 3.492268 3.410705 2.744759 5.303420 5.814525 16 H 4.489081 4.290607 3.808012 4.939695 5.542006 17 H 3.370659 3.802020 2.596998 6.201744 6.608618 18 C 2.737223 4.177282 3.540670 4.433599 4.552316 19 H 3.804001 5.033551 4.531676 3.746879 3.845792 20 H 2.595662 4.534465 3.460945 5.454786 5.502599 21 C 6.762488 6.788372 7.073537 1.490668 2.257331 22 C 6.871752 5.953757 6.783115 2.290835 3.358025 23 O 7.003004 6.415456 6.900817 2.328182 3.349451 24 O 7.103507 7.457423 7.473692 2.435660 2.825713 25 O 7.309451 5.876523 6.920122 3.455238 4.499827 11 12 13 14 15 11 C 0.000000 12 H 1.082253 0.000000 13 H 4.470271 4.839382 0.000000 14 H 3.531878 3.706419 3.231362 0.000000 15 C 5.403962 6.002615 2.124742 3.413977 0.000000 16 H 5.123369 5.874391 2.448958 3.835878 1.087064 17 H 6.406345 6.997911 3.078224 4.082559 1.086991 18 C 4.877777 5.402788 3.392795 2.128899 2.185205 19 H 4.419161 5.100653 3.789352 2.454999 2.639053 20 H 5.958067 6.483315 4.078306 3.080722 2.452214 21 C 2.290737 3.357426 4.729106 4.064705 4.840563 22 C 1.491068 2.258130 3.932654 4.150042 5.022372 23 O 2.328700 3.350126 4.155727 4.431853 4.688680 24 O 3.454173 4.498176 5.387166 4.674301 5.041176 25 O 2.436911 2.827682 3.917741 4.821738 5.383307 16 17 18 19 20 16 H 0.000000 17 H 1.826777 0.000000 18 C 2.632738 2.458987 0.000000 19 H 2.638718 3.045735 1.087403 0.000000 20 H 3.015746 2.219108 1.086769 1.823593 0.000000 21 C 4.205534 5.717712 4.366929 3.511744 5.299860 22 C 4.559807 6.084903 5.103963 4.648886 6.147143 23 O 3.984201 5.675707 4.814314 4.147118 5.768115 24 O 4.301118 5.764827 4.485324 3.474192 5.255283 25 O 4.966611 6.468364 5.828610 5.521206 6.845816 21 22 23 24 25 21 C 0.000000 22 C 2.263820 0.000000 23 O 1.393535 1.394499 0.000000 24 O 1.196485 3.404928 2.274793 0.000000 25 O 3.405921 1.197460 2.276891 4.489832 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.261663 -0.195273 -1.419063 2 6 0 -2.066969 -0.846603 -1.121268 3 6 0 -2.354984 1.033127 1.004031 4 6 0 -3.466718 1.272112 0.199493 5 1 0 -3.329283 0.434490 -2.302679 6 1 0 -4.198095 -0.668241 -1.134376 7 1 0 -3.543443 2.212056 -0.341734 8 1 0 -4.422996 0.839911 0.481830 9 6 0 2.271663 -0.785945 -1.181649 10 1 0 2.221737 -1.615419 -1.875548 11 6 0 2.225669 0.529885 -1.409729 12 1 0 2.130417 1.071456 -2.341878 13 1 0 -1.473006 1.652971 0.835668 14 1 0 -1.159989 -0.459681 -1.589290 15 6 0 -2.163775 -0.178721 1.661666 16 1 0 -1.259666 -0.339551 2.243411 17 1 0 -3.034125 -0.716707 2.028560 18 6 0 -1.910750 -1.614545 0.033934 19 1 0 -0.943660 -2.055390 0.263797 20 1 0 -2.757365 -2.192616 0.394689 21 6 0 2.404927 -0.997690 0.287873 22 6 0 2.323954 1.231572 -0.097762 23 8 0 2.440871 0.257133 0.892908 24 8 0 2.469615 -2.017411 0.910418 25 8 0 2.309683 2.403930 0.145724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0597188 0.3898252 0.3584266 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 728.6450101899 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002400 0.000181 0.002065 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833327919 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.000023896 -0.000876538 -0.000499203 2 6 0.000597621 -0.000307831 0.000654215 3 6 -0.001132062 0.000765668 -0.000856284 4 6 -0.000810884 0.001180609 0.000279886 5 1 0.000115536 0.000146076 -0.000055937 6 1 -0.000060098 0.000213020 -0.000047294 7 1 0.000004428 -0.000251323 -0.000003517 8 1 0.000139904 -0.000228267 0.000068139 9 6 -0.000220553 -0.000350693 -0.000227867 10 1 -0.000201124 0.000273624 -0.000398042 11 6 0.000057010 -0.000166187 0.000237110 12 1 0.000109439 -0.000286257 0.000007672 13 1 -0.000058422 -0.000006673 -0.000177454 14 1 0.000032286 0.000186957 -0.000104903 15 6 0.001647615 -0.000309974 0.001050860 16 1 -0.000009681 0.000045793 -0.000038096 17 1 0.000097481 -0.000074566 -0.000018356 18 6 -0.000155207 -0.000350219 -0.000412686 19 1 0.000115589 0.000011739 -0.000140362 20 1 -0.000084090 0.000068540 0.000032203 21 6 -0.001895822 0.001180977 -0.001394972 22 6 0.000520280 -0.000339443 0.000195030 23 8 -0.000569297 -0.000006863 -0.000028092 24 8 0.001809467 -0.000921848 0.001907118 25 8 -0.000073314 0.000403679 -0.000029167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907118 RMS 0.000605846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002780976 RMS 0.000301252 Search for a saddle point. Step number 108 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 81 93 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01363 0.00004 0.00072 0.00266 0.00787 Eigenvalues --- 0.00977 0.01226 0.01313 0.01558 0.01730 Eigenvalues --- 0.02349 0.02801 0.02924 0.03278 0.03403 Eigenvalues --- 0.03882 0.04077 0.04296 0.04635 0.04665 Eigenvalues --- 0.05105 0.05189 0.05370 0.05427 0.05606 Eigenvalues --- 0.05810 0.06103 0.06261 0.06765 0.06858 Eigenvalues --- 0.07021 0.07372 0.07608 0.09397 0.10029 Eigenvalues --- 0.10262 0.10754 0.10860 0.13749 0.14116 Eigenvalues --- 0.15868 0.17232 0.17874 0.20578 0.21544 Eigenvalues --- 0.23800 0.25543 0.27867 0.28089 0.28182 Eigenvalues --- 0.28260 0.28567 0.28893 0.29080 0.29245 Eigenvalues --- 0.29363 0.29375 0.29396 0.30133 0.31738 Eigenvalues --- 0.32328 0.36019 0.38312 0.42462 0.42710 Eigenvalues --- 0.43987 0.70438 0.80687 4.50446 Eigenvectors required to have negative eigenvalues: R2 R21 D21 D20 D19 1 0.43078 -0.23935 0.20777 0.20600 0.20555 D33 R9 D45 D4 D36 1 0.20380 0.19430 -0.19183 -0.18030 0.17494 RFO step: Lambda0=6.933651378D-06 Lambda=-2.06432264D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03628097 RMS(Int)= 0.00067620 Iteration 2 RMS(Cart)= 0.00082933 RMS(Int)= 0.00024373 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00024373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63223 0.00010 0.00000 0.00197 0.00190 2.63413 R2 4.14664 0.00078 0.00000 -0.01139 -0.01143 4.13521 R3 2.05446 -0.00005 0.00000 -0.00016 -0.00016 2.05430 R4 2.05420 -0.00010 0.00000 -0.00131 -0.00131 2.05289 R5 8.20042 -0.00043 0.00000 -0.01568 -0.01581 8.18461 R6 2.06263 0.00014 0.00000 -0.00003 -0.00003 2.06260 R7 2.63793 -0.00028 0.00000 -0.00619 -0.00624 2.63169 R8 2.63232 0.00038 0.00000 0.00237 0.00242 2.63474 R9 9.83055 -0.00010 0.00000 0.03013 0.03030 9.86085 R10 2.06183 0.00013 0.00000 0.00025 0.00025 2.06207 R11 2.63047 0.00193 0.00000 0.00922 0.00923 2.63970 R12 2.05477 -0.00008 0.00000 -0.00105 -0.00105 2.05373 R13 2.05362 0.00009 0.00000 0.00056 0.00056 2.05418 R14 2.04581 -0.00025 0.00000 -0.00188 -0.00188 2.04393 R15 2.52513 -0.00045 0.00000 0.00118 0.00129 2.52643 R16 2.81695 0.00036 0.00000 0.00223 0.00223 2.81918 R17 2.04516 -0.00003 0.00000 -0.00042 -0.00042 2.04474 R18 2.81771 0.00015 0.00000 0.00210 0.00216 2.81987 R19 2.05425 0.00001 0.00000 -0.00044 -0.00044 2.05381 R20 2.05412 -0.00001 0.00000 -0.00063 -0.00063 2.05348 R21 4.12944 0.00034 0.00000 0.00518 0.00509 4.13453 R22 2.05489 0.00015 0.00000 0.00011 0.00011 2.05500 R23 2.05370 0.00002 0.00000 -0.00020 -0.00020 2.05349 R24 2.63340 -0.00001 0.00000 -0.00085 -0.00094 2.63246 R25 2.26103 0.00278 0.00000 0.01123 0.01123 2.27226 R26 2.63522 -0.00035 0.00000 -0.00532 -0.00537 2.62985 R27 2.26287 0.00039 0.00000 0.00204 0.00204 2.26491 A1 1.80817 0.00019 0.00000 0.00869 0.00767 1.81584 A2 2.09206 0.00002 0.00000 -0.00811 -0.00795 2.08411 A3 2.07079 -0.00003 0.00000 0.00179 0.00179 2.07258 A4 1.77861 -0.00015 0.00000 0.01057 0.01098 1.78959 A5 1.58808 -0.00012 0.00000 -0.00841 -0.00795 1.58013 A6 1.99469 0.00005 0.00000 0.00058 0.00048 1.99517 A7 2.58303 -0.00016 0.00000 -0.04114 -0.04101 2.54202 A8 2.04347 -0.00019 0.00000 0.00034 0.00022 2.04369 A9 2.12957 0.00037 0.00000 0.00319 0.00318 2.13275 A10 0.57035 0.00003 0.00000 -0.03676 -0.03635 0.53400 A11 1.47798 -0.00023 0.00000 0.03636 0.03655 1.51453 A12 2.04527 -0.00020 0.00000 0.00269 0.00249 2.04776 A13 2.03910 0.00013 0.00000 0.00541 0.00517 2.04426 A14 2.04718 0.00000 0.00000 0.00225 0.00206 2.04924 A15 2.13160 0.00018 0.00000 -0.00258 -0.00264 2.12896 A16 0.75476 0.00008 0.00000 0.01878 0.01888 0.77365 A17 1.58484 -0.00036 0.00000 -0.00904 -0.00902 1.57581 A18 2.04480 -0.00021 0.00000 0.00439 0.00452 2.04932 A19 1.80978 -0.00028 0.00000 -0.00184 -0.00273 1.80705 A20 1.79007 0.00006 0.00000 -0.00866 -0.00827 1.78180 A21 1.57871 -0.00003 0.00000 0.01196 0.01231 1.59102 A22 2.08531 0.00006 0.00000 0.00546 0.00554 2.09086 A23 2.07603 0.00008 0.00000 -0.00704 -0.00694 2.06909 A24 1.99437 -0.00001 0.00000 0.00077 0.00071 1.99509 A25 1.52288 0.00011 0.00000 0.01451 0.01470 1.53758 A26 1.55252 0.00012 0.00000 0.00863 0.00848 1.56100 A27 1.64454 -0.00046 0.00000 -0.02970 -0.02974 1.61480 A28 2.26985 -0.00020 0.00000 -0.00078 -0.00087 2.26898 A29 2.12604 0.00021 0.00000 0.00272 0.00275 2.12880 A30 1.88727 -0.00002 0.00000 -0.00195 -0.00190 1.88538 A31 1.61718 0.00004 0.00000 -0.01273 -0.01270 1.60449 A32 1.84807 0.00026 0.00000 0.02610 0.02598 1.87405 A33 1.16392 -0.00031 0.00000 -0.02222 -0.02205 1.14187 A34 2.26896 -0.00022 0.00000 -0.00165 -0.00163 2.26733 A35 1.88699 0.00003 0.00000 -0.00063 -0.00080 1.88619 A36 2.12723 0.00019 0.00000 0.00226 0.00240 2.12962 A37 2.08964 0.00000 0.00000 -0.00261 -0.00251 2.08713 A38 2.07186 0.00007 0.00000 0.00422 0.00427 2.07613 A39 1.80907 -0.00020 0.00000 0.00197 0.00119 1.81026 A40 1.99553 -0.00003 0.00000 0.00081 0.00075 1.99629 A41 1.77738 0.00013 0.00000 0.00579 0.00610 1.78348 A42 1.58973 0.00000 0.00000 -0.01266 -0.01233 1.57740 A43 1.81522 0.00018 0.00000 -0.00154 -0.00241 1.81281 A44 2.09150 -0.00012 0.00000 0.00410 0.00426 2.09576 A45 2.07162 0.00004 0.00000 -0.00158 -0.00157 2.07005 A46 1.78432 -0.00002 0.00000 -0.00326 -0.00294 1.78138 A47 1.58283 -0.00013 0.00000 -0.00636 -0.00598 1.57686 A48 1.98998 0.00008 0.00000 0.00316 0.00305 1.99303 A49 1.87802 -0.00009 0.00000 0.00085 0.00087 1.87889 A50 2.26377 -0.00001 0.00000 0.00038 0.00037 2.26414 A51 2.14139 0.00011 0.00000 -0.00122 -0.00123 2.14015 A52 1.87734 0.00006 0.00000 0.00135 0.00147 1.87881 A53 2.26380 0.00012 0.00000 -0.00149 -0.00154 2.26226 A54 2.14203 -0.00018 0.00000 0.00013 0.00007 2.14211 A55 1.89506 0.00002 0.00000 0.00040 0.00037 1.89543 D1 -1.36539 0.00005 0.00000 -0.05007 -0.05026 -1.41565 D2 -1.62840 0.00008 0.00000 -0.05327 -0.05276 -1.68116 D3 1.12313 0.00000 0.00000 -0.03484 -0.03488 1.08825 D4 0.59922 0.00000 0.00000 -0.03456 -0.03496 0.56427 D5 0.33621 0.00003 0.00000 -0.03776 -0.03746 0.29876 D6 3.08774 -0.00005 0.00000 -0.01933 -0.01958 3.06817 D7 -3.08921 0.00009 0.00000 -0.04581 -0.04595 -3.13516 D8 2.93096 0.00013 0.00000 -0.04902 -0.04845 2.88251 D9 -0.60069 0.00004 0.00000 -0.03058 -0.03057 -0.63126 D10 -0.03032 0.00016 0.00000 0.06939 0.06952 0.03921 D11 2.15092 0.00013 0.00000 0.07077 0.07082 2.22174 D12 -2.12484 0.00012 0.00000 0.07357 0.07363 -2.05121 D13 -2.21326 0.00012 0.00000 0.07002 0.07010 -2.14316 D14 -0.03202 0.00009 0.00000 0.07140 0.07139 0.03937 D15 1.97540 0.00008 0.00000 0.07420 0.07420 2.04961 D16 2.06120 0.00012 0.00000 0.07021 0.07028 2.13148 D17 -2.04074 0.00009 0.00000 0.07158 0.07157 -1.96917 D18 -0.03332 0.00008 0.00000 0.07439 0.07438 0.04106 D19 -2.00419 0.00020 0.00000 -0.00234 -0.00282 -2.00700 D20 0.26792 -0.00002 0.00000 -0.00472 -0.00501 0.26290 D21 2.15472 -0.00003 0.00000 -0.00621 -0.00656 2.14816 D22 -1.56110 0.00016 0.00000 0.03043 0.03093 -1.53017 D23 0.71100 -0.00006 0.00000 0.02804 0.02873 0.73974 D24 2.59780 -0.00007 0.00000 0.02655 0.02719 2.62499 D25 1.68126 0.00011 0.00000 -0.01762 -0.01777 1.66350 D26 -2.32982 -0.00011 0.00000 -0.02001 -0.01997 -2.34978 D27 -0.44302 -0.00012 0.00000 -0.02150 -0.02151 -0.46453 D28 -1.09668 0.00010 0.00000 -0.02335 -0.02349 -1.12018 D29 -3.07333 0.00006 0.00000 -0.02023 -0.02021 -3.09354 D30 0.62535 0.00006 0.00000 -0.03234 -0.03253 0.59282 D31 1.71557 -0.00002 0.00000 -0.03788 -0.03733 1.67824 D32 -0.26107 -0.00006 0.00000 -0.03477 -0.03405 -0.29512 D33 -2.84558 -0.00006 0.00000 -0.04688 -0.04636 -2.89194 D34 1.65447 0.00001 0.00000 -0.00539 -0.00605 1.64841 D35 -0.32217 -0.00003 0.00000 -0.00227 -0.00277 -0.32494 D36 -2.90668 -0.00003 0.00000 -0.01439 -0.01509 -2.92177 D37 0.81271 -0.00007 0.00000 -0.04206 -0.04217 0.77054 D38 -1.16405 0.00003 0.00000 -0.03263 -0.03262 -1.19667 D39 2.52808 -0.00025 0.00000 -0.03125 -0.03145 2.49663 D40 1.66591 0.00006 0.00000 -0.01871 -0.01874 1.64717 D41 -0.31085 0.00015 0.00000 -0.00928 -0.00919 -0.32004 D42 -2.90191 -0.00012 0.00000 -0.00790 -0.00802 -2.90993 D43 -1.10104 0.00019 0.00000 -0.03197 -0.03186 -1.13290 D44 -3.07780 0.00029 0.00000 -0.02254 -0.02231 -3.10011 D45 0.61433 0.00002 0.00000 -0.02116 -0.02114 0.59318 D46 -1.88333 0.00004 0.00000 0.00311 0.00331 -1.88002 D47 0.43833 -0.00010 0.00000 0.00439 0.00453 0.44286 D48 2.50444 -0.00001 0.00000 -0.00393 -0.00400 2.50043 D49 2.61516 0.00015 0.00000 -0.00034 -0.00032 2.61484 D50 -1.34637 0.00001 0.00000 0.00094 0.00090 -1.34546 D51 0.71974 0.00010 0.00000 -0.00737 -0.00763 0.71211 D52 0.33497 0.00008 0.00000 -0.00363 -0.00360 0.33137 D53 2.65663 -0.00006 0.00000 -0.00235 -0.00238 2.65425 D54 -1.56045 0.00003 0.00000 -0.01067 -0.01091 -1.57136 D55 3.09315 -0.00007 0.00000 -0.02209 -0.02233 3.07082 D56 -0.59602 0.00001 0.00000 -0.01700 -0.01705 -0.61306 D57 1.13065 -0.00008 0.00000 -0.02947 -0.02958 1.10107 D58 0.94968 -0.00003 0.00000 -0.02094 -0.02092 0.92876 D59 -2.73949 0.00004 0.00000 -0.01585 -0.01564 -2.75513 D60 -1.01282 -0.00005 0.00000 -0.02832 -0.02817 -1.04100 D61 0.32572 0.00003 0.00000 -0.03490 -0.03495 0.29077 D62 2.91974 0.00010 0.00000 -0.02981 -0.02967 2.89007 D63 -1.63678 0.00001 0.00000 -0.04228 -0.04221 -1.67899 D64 0.48274 0.00003 0.00000 0.00190 0.00168 0.48443 D65 -1.49595 -0.00027 0.00000 -0.02126 -0.02135 -1.51730 D66 1.64022 -0.00030 0.00000 -0.02579 -0.02587 1.61435 D67 1.97551 0.00030 0.00000 0.02825 0.02811 2.00361 D68 -0.00319 0.00000 0.00000 0.00509 0.00508 0.00189 D69 3.13299 -0.00003 0.00000 0.00055 0.00055 3.13354 D70 -1.15967 0.00047 0.00000 0.03034 0.03022 -1.12945 D71 -3.13837 0.00018 0.00000 0.00717 0.00719 -3.13118 D72 -0.00219 0.00015 0.00000 0.00264 0.00266 0.00047 D73 -1.58137 -0.00004 0.00000 -0.00098 -0.00088 -1.58225 D74 1.55494 -0.00012 0.00000 0.00111 0.00120 1.55613 D75 -3.14148 0.00010 0.00000 0.00014 0.00014 -3.14134 D76 -0.00517 0.00001 0.00000 0.00223 0.00222 -0.00295 D77 -0.00566 -0.00006 0.00000 -0.00175 -0.00178 -0.00745 D78 3.13065 -0.00015 0.00000 0.00033 0.00030 3.13094 D79 1.49216 -0.00028 0.00000 -0.02514 -0.02518 1.46697 D80 -1.64627 -0.00009 0.00000 -0.02476 -0.02479 -1.67106 D81 0.00933 -0.00019 0.00000 -0.00267 -0.00267 0.00666 D82 -3.12909 0.00000 0.00000 -0.00229 -0.00228 -3.13138 D83 -3.13715 -0.00021 0.00000 -0.00677 -0.00678 3.13926 D84 0.00761 -0.00002 0.00000 -0.00639 -0.00639 0.00122 D85 -0.03146 0.00003 0.00000 0.06130 0.06128 0.02982 D86 2.15650 -0.00004 0.00000 0.06372 0.06365 2.22014 D87 -2.12343 0.00000 0.00000 0.06506 0.06502 -2.05840 D88 -2.21154 0.00006 0.00000 0.06081 0.06085 -2.15070 D89 -0.02359 -0.00001 0.00000 0.06323 0.06321 0.03963 D90 1.97968 0.00004 0.00000 0.06457 0.06459 2.04427 D91 2.06180 0.00007 0.00000 0.06232 0.06235 2.12414 D92 -2.03343 0.00000 0.00000 0.06475 0.06471 -1.96872 D93 -0.03017 0.00005 0.00000 0.06608 0.06609 0.03592 D94 0.01157 -0.00006 0.00000 0.00004 0.00007 0.01163 D95 -3.12520 0.00002 0.00000 -0.00187 -0.00184 -3.12703 D96 -0.01285 0.00015 0.00000 0.00151 0.00150 -0.01135 D97 3.12585 -0.00003 0.00000 0.00117 0.00114 3.12699 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.142740 0.001800 NO RMS Displacement 0.036327 0.001200 NO Predicted change in Energy=-1.127071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995139 -1.275279 0.426528 2 6 0 -0.620568 -1.321741 0.199788 3 6 0 -1.077392 1.337721 1.126962 4 6 0 -2.341346 0.751267 1.176014 5 1 0 -2.677711 -1.334530 -0.417480 6 1 0 -2.387018 -1.694337 1.349004 7 1 0 -3.127738 1.106955 0.515577 8 1 0 -2.697182 0.362588 2.126770 9 6 0 2.590472 -0.306957 -2.523804 10 1 0 2.764016 -1.366234 -2.656748 11 6 0 1.761427 0.516301 -3.173655 12 1 0 1.071759 0.311196 -3.981786 13 1 0 -0.825598 1.914886 0.235781 14 1 0 -0.277879 -1.128970 -0.818412 15 6 0 -0.020314 0.884643 1.919774 16 1 0 0.965772 1.326416 1.802852 17 1 0 -0.232537 0.519905 2.921149 18 6 0 0.306662 -1.164737 1.226926 19 1 0 1.371146 -1.162401 1.004576 20 1 0 0.058796 -1.545093 2.214208 21 6 0 3.309082 0.486984 -1.485121 22 6 0 1.907230 1.879636 -2.584797 23 8 0 2.862136 1.803286 -1.575327 24 8 0 4.130236 0.134947 -0.680383 25 8 0 1.343464 2.898715 -2.867886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393921 0.000000 3 C 2.856683 2.853257 0.000000 4 C 2.188259 2.865564 1.394243 0.000000 5 H 1.087090 2.147795 3.476671 2.646302 0.000000 6 H 1.086343 2.140064 3.310257 2.452140 1.826043 7 H 2.639271 3.504881 2.151967 1.086786 2.652163 8 H 2.462986 3.295839 2.138743 1.087027 3.058398 9 C 5.538044 4.331110 5.430127 6.255503 5.765956 10 H 5.671369 4.429129 6.031936 6.725965 5.884532 11 C 5.502987 4.520222 5.218135 5.983943 5.543286 12 H 5.599642 4.797500 5.636657 6.200471 5.428739 13 H 3.403140 3.243314 1.091202 2.129681 3.796811 14 H 2.126091 1.091479 3.241646 3.430878 2.441760 15 C 3.285571 2.861256 1.396870 2.440933 4.177229 16 H 4.174934 3.478364 2.152086 3.414784 5.028466 17 H 3.542963 3.308781 2.145160 2.747016 4.534782 18 C 2.439497 1.392630 2.861450 3.268886 3.411654 19 H 3.417419 2.154065 3.501561 4.180205 4.294777 20 H 2.736283 2.137594 3.283846 3.480200 3.802445 21 C 5.907176 4.642472 5.175701 6.251305 6.348185 22 C 5.852354 4.938875 4.793620 5.785093 6.004149 23 O 6.089179 5.004603 4.799896 5.979368 6.471198 24 O 6.382335 5.046461 5.642034 6.760727 6.969693 25 O 6.278667 5.574970 4.925044 5.877285 6.332037 6 7 8 9 10 6 H 0.000000 7 H 3.015047 0.000000 8 H 2.220825 1.826309 0.000000 9 C 6.457466 6.628341 7.073572 0.000000 10 H 6.533518 7.133939 7.462946 1.081600 0.000000 11 C 6.523110 6.153311 6.928011 1.336927 2.194610 12 H 6.663529 6.204456 7.177884 2.194154 2.726395 13 H 4.087027 2.455787 3.080308 4.921527 5.658428 14 H 3.076654 3.860128 4.092905 3.436787 3.562149 15 C 3.546576 3.417203 2.735144 5.289754 5.810637 16 H 4.535650 4.296750 3.801463 4.901786 5.511087 17 H 3.466453 3.809671 2.594275 6.188747 6.606799 18 C 2.747962 4.178721 3.487912 4.474321 4.600230 19 H 3.811218 5.062515 4.487339 3.829884 3.922618 20 H 2.598626 4.480257 3.352955 5.512814 5.574623 21 C 6.725770 6.769033 7.009739 1.491847 2.259253 22 C 6.832908 5.963242 6.760245 2.291665 3.357817 23 O 6.952604 6.382425 6.832800 2.329493 3.350367 24 O 7.066774 7.419792 7.385497 2.442203 2.833041 25 O 7.266002 5.886414 6.906906 3.456842 4.500260 11 12 13 14 15 11 C 0.000000 12 H 1.082029 0.000000 13 H 4.502554 4.894860 0.000000 14 H 3.523188 3.728610 3.267473 0.000000 15 C 5.408632 6.029086 2.132069 3.408613 0.000000 16 H 5.104407 5.874005 2.451737 3.800870 1.086830 17 H 6.412686 7.028176 3.083650 4.087195 1.086657 18 C 4.930247 5.467580 3.427603 2.127528 2.187901 19 H 4.519732 5.208160 3.858294 2.458391 2.638965 20 H 6.014762 6.546926 4.082619 3.079495 2.448788 21 C 2.290686 3.357060 4.700637 3.990251 4.778736 22 C 1.492212 2.260441 3.927499 4.116616 4.999659 23 O 2.328636 3.350049 4.109982 4.362424 4.622570 24 O 3.460216 4.503844 5.344888 4.587812 4.954788 25 O 2.438050 2.830168 3.912224 4.801182 5.370109 16 17 18 19 20 16 H 0.000000 17 H 1.826743 0.000000 18 C 2.640446 2.449316 0.000000 19 H 2.644954 3.012508 1.087460 0.000000 20 H 3.039306 2.202012 1.086662 1.825356 0.000000 21 C 4.123895 5.653261 4.370115 3.560149 5.327169 22 C 4.521488 6.061593 5.134126 4.735502 6.178667 23 O 3.903293 5.607349 4.815831 4.204076 5.781949 24 O 4.195222 5.670362 4.466175 3.483501 5.270466 25 O 4.942729 6.454103 5.861236 5.611542 6.872080 21 22 23 24 25 21 C 0.000000 22 C 2.261406 0.000000 23 O 1.393035 1.391656 0.000000 24 O 1.202426 3.407710 2.278674 0.000000 25 O 3.404723 1.198538 2.275311 4.493293 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.205941 -0.114360 -1.452190 2 6 0 -2.044736 -0.820038 -1.141325 3 6 0 -2.338748 1.013350 1.025083 4 6 0 -3.455102 1.264637 0.228513 5 1 0 -3.210815 0.554640 -2.309033 6 1 0 -4.168038 -0.569505 -1.234578 7 1 0 -3.554321 2.222307 -0.275598 8 1 0 -4.400507 0.800572 0.497735 9 6 0 2.285919 -0.776995 -1.187020 10 1 0 2.250690 -1.596193 -1.892381 11 6 0 2.257453 0.542513 -1.400237 12 1 0 2.190987 1.094425 -2.328547 13 1 0 -1.464193 1.649484 0.879447 14 1 0 -1.113337 -0.465443 -1.586393 15 6 0 -2.140858 -0.218016 1.654227 16 1 0 -1.225014 -0.394446 2.212172 17 1 0 -3.004118 -0.764152 2.024823 18 6 0 -1.946464 -1.625513 -0.009525 19 1 0 -1.009368 -2.125419 0.223954 20 1 0 -2.831430 -2.157759 0.328683 21 6 0 2.369346 -1.005044 0.284932 22 6 0 2.321860 1.226902 -0.075789 23 8 0 2.397268 0.242206 0.904718 24 8 0 2.406366 -2.036448 0.901910 25 8 0 2.311752 2.397600 0.180835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0550577 0.3937904 0.3623488 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 729.4060065080 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.009664 0.002764 0.002457 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833287765 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290321 -0.000398700 -0.000201937 2 6 0.000147428 -0.001561500 -0.000835732 3 6 0.000952673 0.000003884 0.002427986 4 6 0.000791106 0.000953358 0.000211523 5 1 -0.000266423 -0.000159547 0.000092183 6 1 -0.000250429 0.000274091 0.000350617 7 1 -0.000034334 0.000059229 -0.000296350 8 1 -0.000084842 -0.000289720 -0.000183842 9 6 -0.000344068 0.001444076 0.000406335 10 1 0.000032849 -0.000370073 -0.000295398 11 6 0.000641961 -0.000227906 0.001176664 12 1 0.000162424 -0.000054715 -0.000254671 13 1 0.000250306 -0.000681503 -0.000232299 14 1 0.000140203 0.000962894 0.000060101 15 6 -0.001646495 0.001326014 -0.001830258 16 1 0.000028107 0.000379236 0.000139657 17 1 -0.000178664 0.000016934 -0.000111037 18 6 0.000726495 -0.000526717 0.000308697 19 1 -0.000017176 0.000216707 -0.000139423 20 1 0.000191358 -0.000349242 -0.000056055 21 6 0.004840726 -0.002114843 0.004417809 22 6 -0.001634389 0.000681244 -0.001522546 23 8 0.000508304 -0.000682617 0.000896831 24 8 -0.005335158 0.001982071 -0.004874136 25 8 0.000668361 -0.000882654 0.000345280 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335158 RMS 0.001363975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007485226 RMS 0.000644577 Search for a saddle point. Step number 109 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 93 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01392 0.00005 0.00126 0.00238 0.00786 Eigenvalues --- 0.00952 0.01229 0.01320 0.01556 0.01736 Eigenvalues --- 0.02351 0.02809 0.02890 0.03286 0.03397 Eigenvalues --- 0.03877 0.04084 0.04298 0.04635 0.04659 Eigenvalues --- 0.05112 0.05198 0.05372 0.05423 0.05608 Eigenvalues --- 0.05818 0.06112 0.06266 0.06757 0.06885 Eigenvalues --- 0.07030 0.07404 0.07615 0.09402 0.10021 Eigenvalues --- 0.10257 0.10753 0.10860 0.13760 0.13996 Eigenvalues --- 0.15843 0.17263 0.17888 0.20547 0.21536 Eigenvalues --- 0.23806 0.25541 0.27865 0.28088 0.28182 Eigenvalues --- 0.28261 0.28568 0.28893 0.29080 0.29243 Eigenvalues --- 0.29362 0.29375 0.29397 0.30129 0.31724 Eigenvalues --- 0.32333 0.36021 0.38304 0.42457 0.42699 Eigenvalues --- 0.43976 0.70544 0.80687 4.49900 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 0.40166 -0.26855 0.21876 0.21334 0.21235 D20 R9 D39 D4 D45 1 0.21146 0.18121 -0.17793 -0.17691 -0.17357 RFO step: Lambda0=1.753133083D-07 Lambda=-3.17789708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03756993 RMS(Int)= 0.00031667 Iteration 2 RMS(Cart)= 0.00038525 RMS(Int)= 0.00011920 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63413 0.00071 0.00000 0.00489 0.00489 2.63901 R2 4.13521 0.00054 0.00000 -0.04574 -0.04583 4.08938 R3 2.05430 0.00010 0.00000 0.00058 0.00058 2.05488 R4 2.05289 0.00028 0.00000 0.00136 0.00136 2.05425 R5 8.18461 -0.00036 0.00000 -0.13811 -0.13813 8.04648 R6 2.06260 0.00016 0.00000 0.00005 0.00005 2.06265 R7 2.63169 0.00058 0.00000 0.00148 0.00148 2.63317 R8 2.63474 -0.00054 0.00000 0.00188 0.00184 2.63658 R9 9.86085 -0.00017 0.00000 -0.04913 -0.04909 9.81175 R10 2.06207 -0.00011 0.00000 0.00003 0.00003 2.06210 R11 2.63970 -0.00237 0.00000 -0.00802 -0.00798 2.63172 R12 2.05373 0.00023 0.00000 0.00100 0.00100 2.05473 R13 2.05418 -0.00003 0.00000 0.00010 0.00010 2.05428 R14 2.04393 0.00040 0.00000 0.00171 0.00171 2.04563 R15 2.52643 -0.00088 0.00000 -0.00284 -0.00277 2.52366 R16 2.81918 -0.00076 0.00000 0.00011 0.00013 2.81931 R17 2.04474 0.00010 0.00000 0.00034 0.00034 2.04508 R18 2.81987 -0.00056 0.00000 -0.00097 -0.00090 2.81898 R19 2.05381 0.00016 0.00000 0.00059 0.00059 2.05440 R20 2.05348 -0.00007 0.00000 0.00004 0.00004 2.05353 R21 4.13453 0.00114 0.00000 -0.02698 -0.02690 4.10763 R22 2.05500 0.00001 0.00000 -0.00020 -0.00020 2.05480 R23 2.05349 0.00003 0.00000 -0.00023 -0.00023 2.05327 R24 2.63246 -0.00052 0.00000 -0.00134 -0.00148 2.63098 R25 2.27226 -0.00749 0.00000 -0.01061 -0.01061 2.26165 R26 2.62985 0.00085 0.00000 0.00430 0.00420 2.63405 R27 2.26491 -0.00115 0.00000 -0.00222 -0.00222 2.26269 A1 1.81584 -0.00042 0.00000 0.00539 0.00538 1.82122 A2 2.08411 0.00007 0.00000 0.00135 0.00137 2.08548 A3 2.07258 0.00025 0.00000 -0.00609 -0.00620 2.06639 A4 1.78959 0.00013 0.00000 0.00303 0.00294 1.79253 A5 1.58013 0.00001 0.00000 0.00748 0.00760 1.58773 A6 1.99517 -0.00016 0.00000 -0.00410 -0.00415 1.99103 A7 2.54202 0.00013 0.00000 0.02621 0.02634 2.56836 A8 2.04369 0.00007 0.00000 0.00492 0.00494 2.04863 A9 2.13275 0.00017 0.00000 -0.00941 -0.00946 2.12329 A10 0.53400 0.00002 0.00000 0.01425 0.01474 0.54874 A11 1.51453 -0.00036 0.00000 -0.01454 -0.01449 1.50004 A12 2.04776 -0.00034 0.00000 -0.00184 -0.00210 2.04566 A13 2.04426 -0.00002 0.00000 -0.01243 -0.01246 2.03180 A14 2.04924 -0.00008 0.00000 -0.00237 -0.00241 2.04684 A15 2.12896 0.00037 0.00000 0.00420 0.00393 2.13290 A16 0.77365 -0.00013 0.00000 0.00644 0.00649 0.78014 A17 1.57581 -0.00026 0.00000 -0.01684 -0.01688 1.55894 A18 2.04932 -0.00036 0.00000 -0.00982 -0.00981 2.03951 A19 1.80705 0.00039 0.00000 0.00998 0.00989 1.81694 A20 1.78180 -0.00025 0.00000 0.00510 0.00518 1.78697 A21 1.59102 -0.00025 0.00000 0.00305 0.00307 1.59409 A22 2.09086 -0.00007 0.00000 -0.00702 -0.00713 2.08372 A23 2.06909 0.00007 0.00000 0.00122 0.00122 2.07032 A24 1.99509 0.00005 0.00000 -0.00376 -0.00382 1.99127 A25 1.53758 0.00011 0.00000 0.01815 0.01817 1.55575 A26 1.56100 0.00007 0.00000 0.00466 0.00452 1.56552 A27 1.61480 -0.00035 0.00000 -0.03449 -0.03439 1.58041 A28 2.26898 -0.00021 0.00000 0.00096 0.00087 2.26985 A29 2.12880 -0.00009 0.00000 -0.00214 -0.00210 2.12670 A30 1.88538 0.00030 0.00000 0.00113 0.00115 1.88653 A31 1.60449 0.00000 0.00000 -0.00309 -0.00314 1.60135 A32 1.87405 0.00033 0.00000 0.03233 0.03226 1.90631 A33 1.14187 -0.00035 0.00000 -0.03220 -0.03211 1.10975 A34 2.26733 -0.00020 0.00000 -0.00024 -0.00044 2.26688 A35 1.88619 0.00019 0.00000 0.00096 0.00080 1.88699 A36 2.12962 0.00001 0.00000 -0.00067 -0.00032 2.12931 A37 2.08713 -0.00019 0.00000 -0.00347 -0.00346 2.08367 A38 2.07613 -0.00007 0.00000 0.00147 0.00143 2.07756 A39 1.81026 0.00043 0.00000 0.00373 0.00374 1.81400 A40 1.99629 0.00011 0.00000 -0.00160 -0.00160 1.99468 A41 1.78348 0.00003 0.00000 0.00290 0.00288 1.78636 A42 1.57740 -0.00017 0.00000 0.00040 0.00042 1.57782 A43 1.81281 -0.00050 0.00000 0.00518 0.00513 1.81795 A44 2.09576 0.00006 0.00000 0.00231 0.00226 2.09802 A45 2.07005 0.00001 0.00000 -0.00444 -0.00441 2.06564 A46 1.78138 0.00013 0.00000 0.00255 0.00254 1.78392 A47 1.57686 0.00037 0.00000 -0.00167 -0.00164 1.57522 A48 1.99303 -0.00005 0.00000 -0.00151 -0.00152 1.99151 A49 1.87889 0.00004 0.00000 -0.00060 -0.00054 1.87835 A50 2.26414 -0.00020 0.00000 -0.00083 -0.00087 2.26327 A51 2.14015 0.00016 0.00000 0.00143 0.00140 2.14155 A52 1.87881 -0.00036 0.00000 -0.00157 -0.00142 1.87739 A53 2.26226 0.00036 0.00000 0.00187 0.00180 2.26406 A54 2.14211 0.00000 0.00000 -0.00030 -0.00038 2.14173 A55 1.89543 -0.00017 0.00000 0.00007 0.00001 1.89544 D1 -1.41565 0.00018 0.00000 0.00546 0.00534 -1.41031 D2 -1.68116 0.00025 0.00000 0.02217 0.02254 -1.65862 D3 1.08825 -0.00012 0.00000 0.00275 0.00278 1.09102 D4 0.56427 0.00008 0.00000 0.01386 0.01367 0.57794 D5 0.29876 0.00014 0.00000 0.03057 0.03088 0.32963 D6 3.06817 -0.00022 0.00000 0.01115 0.01111 3.07928 D7 -3.13516 0.00033 0.00000 -0.00459 -0.00476 -3.13992 D8 2.88251 0.00040 0.00000 0.01212 0.01245 2.89496 D9 -0.63126 0.00003 0.00000 -0.00730 -0.00732 -0.63858 D10 0.03921 -0.00016 0.00000 -0.02253 -0.02242 0.01678 D11 2.22174 -0.00018 0.00000 -0.02379 -0.02374 2.19800 D12 -2.05121 -0.00022 0.00000 -0.02629 -0.02626 -2.07747 D13 -2.14316 -0.00011 0.00000 -0.02785 -0.02777 -2.17093 D14 0.03937 -0.00012 0.00000 -0.02911 -0.02908 0.01029 D15 2.04961 -0.00017 0.00000 -0.03161 -0.03160 2.01800 D16 2.13148 0.00004 0.00000 -0.02584 -0.02576 2.10572 D17 -1.96917 0.00002 0.00000 -0.02710 -0.02708 -1.99625 D18 0.04106 -0.00002 0.00000 -0.02960 -0.02960 0.01146 D19 -2.00700 0.00009 0.00000 0.00674 0.00660 -2.00040 D20 0.26290 -0.00013 0.00000 0.00672 0.00676 0.26966 D21 2.14816 0.00017 0.00000 0.00792 0.00800 2.15616 D22 -1.53017 -0.00008 0.00000 -0.03875 -0.03856 -1.56873 D23 0.73974 -0.00030 0.00000 -0.03877 -0.03840 0.70133 D24 2.62499 0.00000 0.00000 -0.03758 -0.03716 2.58783 D25 1.66350 0.00027 0.00000 0.01282 0.01264 1.67614 D26 -2.34978 0.00005 0.00000 0.01280 0.01280 -2.33698 D27 -0.46453 0.00035 0.00000 0.01400 0.01404 -0.45049 D28 -1.12018 0.00010 0.00000 0.00988 0.00985 -1.11032 D29 -3.09354 0.00027 0.00000 0.00166 0.00165 -3.09189 D30 0.59282 0.00024 0.00000 0.00948 0.00945 0.60228 D31 1.67824 0.00001 0.00000 0.02198 0.02222 1.70046 D32 -0.29512 0.00018 0.00000 0.01376 0.01401 -0.28111 D33 -2.89194 0.00016 0.00000 0.02158 0.02182 -2.87013 D34 1.64841 -0.00019 0.00000 -0.00823 -0.00846 1.63996 D35 -0.32494 -0.00002 0.00000 -0.01645 -0.01667 -0.34161 D36 -2.92177 -0.00004 0.00000 -0.00863 -0.00886 -2.93063 D37 0.77054 -0.00005 0.00000 -0.00770 -0.00775 0.76279 D38 -1.19667 0.00001 0.00000 -0.01779 -0.01776 -1.21443 D39 2.49663 -0.00009 0.00000 0.00219 0.00217 2.49879 D40 1.64717 -0.00023 0.00000 -0.00393 -0.00400 1.64317 D41 -0.32004 -0.00017 0.00000 -0.01402 -0.01401 -0.33406 D42 -2.90993 -0.00027 0.00000 0.00595 0.00591 -2.90402 D43 -1.13290 0.00006 0.00000 0.02313 0.02313 -1.10977 D44 -3.10011 0.00012 0.00000 0.01304 0.01312 -3.08699 D45 0.59318 0.00002 0.00000 0.03302 0.03304 0.62623 D46 -1.88002 0.00001 0.00000 0.02532 0.02517 -1.85485 D47 0.44286 -0.00009 0.00000 0.03459 0.03465 0.47751 D48 2.50043 -0.00024 0.00000 0.01887 0.01849 2.51892 D49 2.61484 0.00014 0.00000 0.01524 0.01523 2.63007 D50 -1.34546 0.00004 0.00000 0.02450 0.02471 -1.32075 D51 0.71211 -0.00011 0.00000 0.00878 0.00855 0.72066 D52 0.33137 0.00027 0.00000 0.01467 0.01469 0.34606 D53 2.65425 0.00017 0.00000 0.02393 0.02417 2.67842 D54 -1.57136 0.00002 0.00000 0.00821 0.00800 -1.56335 D55 3.07082 0.00011 0.00000 -0.00900 -0.00901 3.06181 D56 -0.61306 -0.00016 0.00000 -0.01675 -0.01676 -0.62982 D57 1.10107 -0.00014 0.00000 -0.01357 -0.01356 1.08751 D58 0.92876 0.00019 0.00000 0.01734 0.01739 0.94615 D59 -2.75513 -0.00009 0.00000 0.00960 0.00965 -2.74548 D60 -1.04100 -0.00006 0.00000 0.01277 0.01284 -1.02815 D61 0.29077 0.00034 0.00000 0.01660 0.01657 0.30734 D62 2.89007 0.00007 0.00000 0.00885 0.00883 2.89890 D63 -1.67899 0.00010 0.00000 0.01203 0.01202 -1.66696 D64 0.48443 0.00010 0.00000 0.00020 0.00022 0.48464 D65 -1.51730 -0.00027 0.00000 -0.04110 -0.04102 -1.55832 D66 1.61435 -0.00028 0.00000 -0.03506 -0.03500 1.57935 D67 2.00361 0.00032 0.00000 0.02778 0.02773 2.03134 D68 0.00189 -0.00006 0.00000 -0.01352 -0.01351 -0.01162 D69 3.13354 -0.00007 0.00000 -0.00747 -0.00749 3.12605 D70 -1.12945 0.00045 0.00000 0.03495 0.03491 -1.09454 D71 -3.13118 0.00008 0.00000 -0.00635 -0.00632 -3.13750 D72 0.00047 0.00006 0.00000 -0.00031 -0.00030 0.00017 D73 -1.58225 0.00003 0.00000 0.00641 0.00654 -1.57572 D74 1.55613 -0.00016 0.00000 0.00499 0.00511 1.56124 D75 -3.14134 0.00012 0.00000 0.00659 0.00657 -3.13477 D76 -0.00295 -0.00007 0.00000 0.00517 0.00514 0.00219 D77 -0.00745 0.00000 0.00000 0.00014 0.00011 -0.00733 D78 3.13094 -0.00019 0.00000 -0.00128 -0.00132 3.12962 D79 1.46697 -0.00033 0.00000 -0.01592 -0.01611 1.45087 D80 -1.67106 -0.00019 0.00000 -0.01624 -0.01640 -1.68746 D81 0.00666 -0.00011 0.00000 0.00036 0.00038 0.00705 D82 -3.13138 0.00004 0.00000 0.00004 0.00009 -3.13128 D83 3.13926 -0.00012 0.00000 0.00583 0.00583 -3.13810 D84 0.00122 0.00002 0.00000 0.00551 0.00554 0.00676 D85 0.02982 0.00001 0.00000 -0.00385 -0.00380 0.02602 D86 2.22014 -0.00008 0.00000 0.00216 0.00219 2.22234 D87 -2.05840 -0.00003 0.00000 0.00049 0.00051 -2.05789 D88 -2.15070 0.00003 0.00000 -0.00289 -0.00287 -2.15356 D89 0.03963 -0.00007 0.00000 0.00313 0.00313 0.04276 D90 2.04427 -0.00001 0.00000 0.00145 0.00145 2.04571 D91 2.12414 -0.00005 0.00000 -0.00166 -0.00163 2.12251 D92 -1.96872 -0.00014 0.00000 0.00436 0.00436 -1.96435 D93 0.03592 -0.00009 0.00000 0.00268 0.00268 0.03860 D94 0.01163 -0.00007 0.00000 0.00008 0.00013 0.01176 D95 -3.12703 0.00010 0.00000 0.00139 0.00144 -3.12559 D96 -0.01135 0.00011 0.00000 -0.00026 -0.00031 -0.01166 D97 3.12699 -0.00002 0.00000 0.00004 -0.00004 3.12695 Item Value Threshold Converged? Maximum Force 0.007485 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.147611 0.001800 NO RMS Displacement 0.037567 0.001200 NO Predicted change in Energy=-1.684667D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973536 -1.263078 0.423821 2 6 0 -0.601132 -1.299412 0.168056 3 6 0 -1.072451 1.345590 1.119416 4 6 0 -2.328566 0.739806 1.162293 5 1 0 -2.674514 -1.340541 -0.403861 6 1 0 -2.337414 -1.690666 1.354661 7 1 0 -3.115482 1.095837 0.501792 8 1 0 -2.688005 0.353083 2.112551 9 6 0 2.566806 -0.323982 -2.504660 10 1 0 2.746245 -1.381305 -2.651904 11 6 0 1.750914 0.508198 -3.156782 12 1 0 1.087377 0.318086 -3.990301 13 1 0 -0.826123 1.923392 0.227104 14 1 0 -0.274914 -1.088848 -0.852057 15 6 0 -0.004796 0.895951 1.892332 16 1 0 0.973507 1.353597 1.768371 17 1 0 -0.199459 0.521570 2.893740 18 6 0 0.336890 -1.130647 1.184537 19 1 0 1.399024 -1.117072 0.952097 20 1 0 0.103613 -1.519922 2.171766 21 6 0 3.254694 0.449150 -1.430004 22 6 0 1.872454 1.858818 -2.535224 23 8 0 2.803256 1.764213 -1.502001 24 8 0 4.052124 0.082893 -0.616172 25 8 0 1.311262 2.880460 -2.809062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.846217 2.850134 0.000000 4 C 2.164008 2.851482 1.395219 0.000000 5 H 1.087396 2.151208 3.478832 2.626854 0.000000 6 H 1.087061 2.139109 3.297624 2.438090 1.824452 7 H 2.621946 3.488633 2.148910 1.087316 2.636399 8 H 2.444228 3.296490 2.140421 1.087080 3.033295 9 C 5.483850 4.258016 5.400517 6.208288 5.737436 10 H 5.634749 4.377649 6.020070 6.693348 5.868559 11 C 5.461654 4.455796 5.192156 5.945604 5.529993 12 H 5.599441 4.770670 5.641793 6.196429 5.455769 13 H 3.392468 3.231188 1.091217 2.129034 3.803672 14 H 2.131558 1.091506 3.232531 3.408675 2.454039 15 C 3.270148 2.854534 1.392645 2.440747 4.171546 16 H 4.164116 3.475479 2.146427 3.412880 5.028422 17 H 3.526020 3.302526 2.142277 2.752932 4.524106 18 C 2.436041 1.393413 2.849953 3.256339 3.411102 19 H 3.416805 2.156059 3.492977 4.169785 4.299101 20 H 2.726872 2.135450 3.271349 3.470000 3.792628 21 C 5.805410 4.525335 5.101699 6.162571 6.277856 22 C 5.770080 4.837434 4.721468 5.707222 5.954286 23 O 5.974197 4.874910 4.697678 5.872263 6.391508 24 O 6.261134 4.917171 5.555892 6.656401 6.878873 25 O 6.197607 5.476478 4.844672 5.796758 6.283967 6 7 8 9 10 6 H 0.000000 7 H 3.016186 0.000000 8 H 2.207764 1.824545 0.000000 9 C 6.388549 6.583543 7.027808 0.000000 10 H 6.480112 7.102245 7.432309 1.082503 0.000000 11 C 6.473218 6.116560 6.891585 1.335464 2.194494 12 H 6.658295 6.200631 7.176318 2.192735 2.726000 13 H 4.076371 2.449789 3.080160 4.901550 5.654337 14 H 3.079886 3.830742 4.085471 3.375127 3.528793 15 C 3.524313 3.413199 2.746419 5.237834 5.779637 16 H 4.516734 4.288414 3.811320 4.859183 5.491914 17 H 3.440001 3.815022 2.613715 6.124533 6.561423 18 C 2.737602 4.164402 3.494661 4.385591 4.537191 19 H 3.801583 5.047822 4.495756 3.733882 3.856637 20 H 2.579811 4.471419 3.362259 5.419092 5.501865 21 C 6.603397 6.687989 6.919148 1.491914 2.258788 22 C 6.741886 5.889407 6.683325 2.290780 3.357905 23 O 6.820792 6.284376 6.723855 2.328474 3.349599 24 O 6.917795 7.324649 7.276556 2.436822 2.827260 25 O 7.179458 5.808846 6.826716 3.455069 4.499613 11 12 13 14 15 11 C 0.000000 12 H 1.082210 0.000000 13 H 4.482698 4.901530 0.000000 14 H 3.459233 3.699172 3.246846 0.000000 15 C 5.359703 6.011001 2.122074 3.397655 0.000000 16 H 5.057290 5.852140 2.436973 3.793511 1.087144 17 H 6.357118 7.006238 3.077136 4.078006 1.086680 18 C 4.851013 5.425956 3.405354 2.126914 2.173666 19 H 4.432631 5.155977 3.836837 2.461267 2.628120 20 H 5.934669 6.505162 4.062331 3.077761 2.434395 21 C 2.290546 3.357016 4.644617 3.893275 4.675663 22 C 1.491738 2.259967 3.862246 4.016587 4.904531 23 O 2.328797 3.350695 4.023374 4.247059 4.490048 24 O 3.454149 4.497753 5.281652 4.489083 4.838621 25 O 2.437588 2.830409 3.834409 4.701194 5.270046 16 17 18 19 20 16 H 0.000000 17 H 1.826082 0.000000 18 C 2.630135 2.436979 0.000000 19 H 2.636584 3.001712 1.087355 0.000000 20 H 3.029283 2.186502 1.086543 1.824273 0.000000 21 C 4.031308 5.534545 4.224354 3.401613 5.174873 22 C 4.425413 5.962777 5.013131 4.608847 6.058089 23 O 3.769870 5.466535 4.656250 4.036864 5.618735 24 O 4.096171 5.530631 4.303277 3.307314 5.092382 25 O 4.837176 6.353628 5.743450 5.489470 6.755030 21 22 23 24 25 21 C 0.000000 22 C 2.262579 0.000000 23 O 1.392254 1.393877 0.000000 24 O 1.196813 3.404061 2.274027 0.000000 25 O 3.404409 1.197362 2.276063 4.488594 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.159189 -0.142841 -1.446164 2 6 0 -1.975834 -0.818592 -1.140774 3 6 0 -2.316458 1.017500 1.012365 4 6 0 -3.426865 1.239357 0.197250 5 1 0 -3.194009 0.509545 -2.315421 6 1 0 -4.105002 -0.627241 -1.217043 7 1 0 -3.531009 2.192969 -0.314643 8 1 0 -4.372026 0.775059 0.467142 9 6 0 2.281757 -0.774142 -1.181266 10 1 0 2.267332 -1.595178 -1.886606 11 6 0 2.258904 0.543751 -1.395975 12 1 0 2.230269 1.094764 -2.326965 13 1 0 -1.448806 1.661892 0.861728 14 1 0 -1.052650 -0.438715 -1.582145 15 6 0 -2.091513 -0.203013 1.644194 16 1 0 -1.174018 -0.350522 2.208398 17 1 0 -2.941316 -0.768407 2.017074 18 6 0 -1.858214 -1.607545 0.001731 19 1 0 -0.911617 -2.086108 0.241050 20 1 0 -2.731740 -2.157249 0.341370 21 6 0 2.312509 -1.002910 0.292683 22 6 0 2.274020 1.229842 -0.071463 23 8 0 2.315973 0.243660 0.912701 24 8 0 2.327617 -2.030328 0.906315 25 8 0 2.252648 2.399263 0.184807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0618468 0.4073066 0.3740013 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 734.3291065305 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002433 0.002235 -0.001842 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833473832 A.U. after 12 cycles NFock= 12 Conv=0.97D-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 0.000063753 -0.000141563 -0.000273963 2 6 0.000535100 -0.000819188 0.000541451 3 6 0.000471441 0.000606079 -0.000551972 4 6 -0.000627216 0.000502008 0.000133895 5 1 -0.000038467 0.000130115 0.000012963 6 1 -0.000023381 -0.000011585 -0.000146405 7 1 -0.000044572 -0.000045573 -0.000026355 8 1 0.000025185 -0.000006718 0.000041181 9 6 0.000181262 -0.000439247 0.001015141 10 1 0.000077873 0.000290387 -0.000524367 11 6 -0.000163016 0.000445185 -0.000202326 12 1 -0.000005072 -0.000063516 0.000008295 13 1 -0.000339927 -0.000115469 -0.000326386 14 1 -0.000341917 0.000306354 -0.000120550 15 6 0.000305705 0.001810231 0.001046175 16 1 0.000036379 0.000136085 0.000211562 17 1 -0.000160610 0.000055720 0.000044298 18 6 0.000177029 -0.001967246 -0.000616244 19 1 0.000096837 0.000365299 -0.000273304 20 1 0.000368184 -0.000604293 -0.000007146 21 6 -0.001520154 0.000153171 -0.001620455 22 6 0.000086832 -0.000535102 -0.000354902 23 8 -0.000392314 0.000324785 0.000193517 24 8 0.001414136 -0.000860422 0.001828663 25 8 -0.000183069 0.000484502 -0.000032766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001967246 RMS 0.000598860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449079 RMS 0.000317595 Search for a saddle point. Step number 110 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01433 -0.00025 0.00036 0.00203 0.00788 Eigenvalues --- 0.00957 0.01241 0.01321 0.01564 0.01732 Eigenvalues --- 0.02359 0.02803 0.02887 0.03276 0.03401 Eigenvalues --- 0.03882 0.04090 0.04297 0.04642 0.04658 Eigenvalues --- 0.05107 0.05194 0.05373 0.05423 0.05609 Eigenvalues --- 0.05812 0.06086 0.06269 0.06763 0.06861 Eigenvalues --- 0.07032 0.07371 0.07596 0.09405 0.10012 Eigenvalues --- 0.10271 0.10741 0.10862 0.13764 0.13967 Eigenvalues --- 0.15813 0.17280 0.17889 0.20571 0.21529 Eigenvalues --- 0.23823 0.25540 0.27860 0.28093 0.28182 Eigenvalues --- 0.28261 0.28568 0.28892 0.29080 0.29244 Eigenvalues --- 0.29363 0.29375 0.29397 0.30124 0.31730 Eigenvalues --- 0.32329 0.36093 0.38331 0.42444 0.42701 Eigenvalues --- 0.43958 0.70753 0.80689 4.50099 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.42132 -0.25523 0.21057 0.20746 0.20704 D19 R9 D45 D36 D4 1 0.20599 0.20077 -0.18182 0.17653 -0.17568 RFO step: Lambda0=1.405095593D-05 Lambda=-5.99116665D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.05540611 RMS(Int)= 0.00252822 Iteration 2 RMS(Cart)= 0.00405463 RMS(Int)= 0.00012282 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00012280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63901 0.00016 0.00000 0.00167 0.00170 2.64071 R2 4.08938 0.00072 0.00000 -0.03775 -0.03764 4.05174 R3 2.05488 0.00000 0.00000 0.00028 0.00028 2.05516 R4 2.05425 -0.00011 0.00000 -0.00076 -0.00076 2.05349 R5 8.04648 -0.00035 0.00000 -0.23534 -0.23532 7.81117 R6 2.06265 0.00007 0.00000 -0.00019 -0.00019 2.06246 R7 2.63317 0.00001 0.00000 0.00401 0.00404 2.63721 R8 2.63658 0.00051 0.00000 0.00153 0.00156 2.63814 R9 9.81175 -0.00022 0.00000 -0.14964 -0.14970 9.66205 R10 2.06210 0.00013 0.00000 0.00075 0.00075 2.06285 R11 2.63172 0.00082 0.00000 0.00851 0.00847 2.64019 R12 2.05473 0.00003 0.00000 0.00026 0.00026 2.05499 R13 2.05428 0.00003 0.00000 -0.00003 -0.00003 2.05426 R14 2.04563 -0.00020 0.00000 -0.00122 -0.00122 2.04442 R15 2.52366 0.00040 0.00000 -0.00122 -0.00123 2.52243 R16 2.81931 -0.00027 0.00000 -0.00148 -0.00155 2.81775 R17 2.04508 0.00001 0.00000 0.00026 0.00026 2.04534 R18 2.81898 -0.00022 0.00000 0.00048 0.00054 2.81952 R19 2.05440 0.00007 0.00000 -0.00017 -0.00017 2.05423 R20 2.05353 0.00005 0.00000 -0.00013 -0.00013 2.05340 R21 4.10763 0.00228 0.00000 -0.03901 -0.03904 4.06859 R22 2.05480 0.00016 0.00000 0.00020 0.00020 2.05500 R23 2.05327 0.00013 0.00000 0.00037 0.00037 2.05364 R24 2.63098 0.00056 0.00000 0.00259 0.00257 2.63354 R25 2.26165 0.00245 0.00000 0.00563 0.00563 2.26728 R26 2.63405 0.00021 0.00000 -0.00163 -0.00157 2.63248 R27 2.26269 0.00051 0.00000 0.00137 0.00137 2.26406 A1 1.82122 0.00017 0.00000 0.00825 0.00826 1.82947 A2 2.08548 0.00008 0.00000 -0.00215 -0.00224 2.08324 A3 2.06639 -0.00007 0.00000 -0.00368 -0.00368 2.06270 A4 1.79253 -0.00030 0.00000 0.00488 0.00493 1.79746 A5 1.58773 0.00012 0.00000 0.00004 0.00001 1.58773 A6 1.99103 -0.00002 0.00000 -0.00174 -0.00176 1.98926 A7 2.56836 -0.00021 0.00000 -0.00240 -0.00253 2.56583 A8 2.04863 -0.00048 0.00000 -0.00467 -0.00466 2.04397 A9 2.12329 0.00041 0.00000 -0.00577 -0.00585 2.11744 A10 0.54874 0.00028 0.00000 -0.00237 -0.00232 0.54642 A11 1.50004 -0.00023 0.00000 0.00828 0.00847 1.50851 A12 2.04566 0.00004 0.00000 0.00384 0.00374 2.04940 A13 2.03180 -0.00008 0.00000 -0.01623 -0.01627 2.01553 A14 2.04684 -0.00013 0.00000 -0.00508 -0.00498 2.04185 A15 2.13290 0.00009 0.00000 0.00146 0.00131 2.13421 A16 0.78014 0.00000 0.00000 0.00991 0.00995 0.79008 A17 1.55894 0.00003 0.00000 -0.00656 -0.00662 1.55232 A18 2.03951 0.00004 0.00000 -0.00147 -0.00153 2.03798 A19 1.81694 -0.00002 0.00000 0.00518 0.00520 1.82214 A20 1.78697 -0.00001 0.00000 0.00654 0.00655 1.79353 A21 1.59409 0.00001 0.00000 -0.00176 -0.00178 1.59231 A22 2.08372 -0.00003 0.00000 -0.00416 -0.00418 2.07955 A23 2.07032 0.00005 0.00000 0.00043 0.00039 2.07070 A24 1.99127 0.00000 0.00000 -0.00178 -0.00178 1.98949 A25 1.55575 0.00017 0.00000 0.02552 0.02566 1.58141 A26 1.56552 0.00014 0.00000 0.01701 0.01703 1.58254 A27 1.58041 -0.00048 0.00000 -0.05580 -0.05592 1.52450 A28 2.26985 -0.00028 0.00000 -0.00092 -0.00148 2.26837 A29 2.12670 0.00016 0.00000 -0.00003 0.00026 2.12696 A30 1.88653 0.00013 0.00000 0.00087 0.00113 1.88766 A31 1.60135 -0.00002 0.00000 -0.00039 -0.00030 1.60105 A32 1.90631 0.00031 0.00000 0.03636 0.03603 1.94234 A33 1.10975 -0.00039 0.00000 -0.04724 -0.04702 1.06274 A34 2.26688 -0.00021 0.00000 -0.00039 -0.00082 2.26606 A35 1.88699 0.00008 0.00000 -0.00027 -0.00050 1.88649 A36 2.12931 0.00012 0.00000 0.00066 0.00132 2.13062 A37 2.08367 -0.00007 0.00000 -0.00769 -0.00776 2.07591 A38 2.07756 0.00005 0.00000 0.00242 0.00240 2.07996 A39 1.81400 -0.00020 0.00000 0.00583 0.00581 1.81981 A40 1.99468 -0.00002 0.00000 -0.00298 -0.00302 1.99166 A41 1.78636 0.00017 0.00000 0.00641 0.00646 1.79282 A42 1.57782 0.00012 0.00000 0.00389 0.00388 1.58170 A43 1.81795 -0.00028 0.00000 0.00712 0.00721 1.82515 A44 2.09802 0.00005 0.00000 0.00325 0.00322 2.10124 A45 2.06564 -0.00005 0.00000 -0.00726 -0.00734 2.05829 A46 1.78392 -0.00001 0.00000 0.00194 0.00186 1.78578 A47 1.57522 0.00039 0.00000 0.00501 0.00502 1.58024 A48 1.99151 -0.00004 0.00000 -0.00400 -0.00402 1.98750 A49 1.87835 -0.00021 0.00000 -0.00055 -0.00067 1.87768 A50 2.26327 0.00005 0.00000 0.00145 0.00152 2.26479 A51 2.14155 0.00016 0.00000 -0.00091 -0.00085 2.14071 A52 1.87739 -0.00011 0.00000 0.00040 0.00049 1.87788 A53 2.26406 0.00018 0.00000 0.00011 0.00006 2.26412 A54 2.14173 -0.00007 0.00000 -0.00051 -0.00055 2.14118 A55 1.89544 0.00012 0.00000 -0.00044 -0.00043 1.89501 D1 -1.41031 0.00025 0.00000 -0.01226 -0.01231 -1.42262 D2 -1.65862 0.00024 0.00000 0.00849 0.00838 -1.65024 D3 1.09102 0.00018 0.00000 -0.00950 -0.00953 1.08150 D4 0.57794 0.00005 0.00000 -0.00118 -0.00119 0.57675 D5 0.32963 0.00003 0.00000 0.01957 0.01949 0.34913 D6 3.07928 -0.00003 0.00000 0.00157 0.00159 3.08086 D7 -3.13992 0.00004 0.00000 -0.01588 -0.01588 3.12739 D8 2.89496 0.00003 0.00000 0.00487 0.00481 2.89977 D9 -0.63858 -0.00004 0.00000 -0.01313 -0.01310 -0.65168 D10 0.01678 0.00011 0.00000 -0.00349 -0.00353 0.01325 D11 2.19800 0.00006 0.00000 -0.00285 -0.00284 2.19516 D12 -2.07747 0.00006 0.00000 -0.00429 -0.00429 -2.08176 D13 -2.17093 0.00008 0.00000 -0.00714 -0.00721 -2.17814 D14 0.01029 0.00003 0.00000 -0.00651 -0.00651 0.00378 D15 2.01800 0.00003 0.00000 -0.00795 -0.00797 2.01004 D16 2.10572 0.00011 0.00000 -0.00596 -0.00600 2.09971 D17 -1.99625 0.00005 0.00000 -0.00532 -0.00531 -2.00156 D18 0.01146 0.00005 0.00000 -0.00676 -0.00676 0.00470 D19 -2.00040 0.00014 0.00000 0.04043 0.04014 -1.96026 D20 0.26966 -0.00015 0.00000 0.03860 0.03872 0.30838 D21 2.15616 -0.00002 0.00000 0.03975 0.03968 2.19584 D22 -1.56873 0.00006 0.00000 0.00563 0.00536 -1.56337 D23 0.70133 -0.00023 0.00000 0.00380 0.00394 0.70527 D24 2.58783 -0.00010 0.00000 0.00495 0.00491 2.59274 D25 1.67614 0.00006 0.00000 0.04000 0.03971 1.71585 D26 -2.33698 -0.00023 0.00000 0.03817 0.03829 -2.29870 D27 -0.45049 -0.00011 0.00000 0.03932 0.03925 -0.41123 D28 -1.11032 0.00009 0.00000 0.00885 0.00888 -1.10144 D29 -3.09189 0.00028 0.00000 -0.00064 -0.00065 -3.09253 D30 0.60228 0.00037 0.00000 0.01651 0.01651 0.61879 D31 1.70046 -0.00006 0.00000 0.00905 0.00902 1.70947 D32 -0.28111 0.00013 0.00000 -0.00044 -0.00051 -0.28162 D33 -2.87013 0.00022 0.00000 0.01670 0.01665 -2.85348 D34 1.63996 -0.00009 0.00000 -0.01092 -0.01088 1.62908 D35 -0.34161 0.00011 0.00000 -0.02041 -0.02040 -0.36201 D36 -2.93063 0.00020 0.00000 -0.00327 -0.00325 -2.93388 D37 0.76279 0.00002 0.00000 -0.00493 -0.00492 0.75788 D38 -1.21443 0.00007 0.00000 -0.01475 -0.01475 -1.22918 D39 2.49879 0.00004 0.00000 -0.00380 -0.00380 2.49499 D40 1.64317 -0.00003 0.00000 0.00112 0.00112 1.64429 D41 -0.33406 0.00002 0.00000 -0.00870 -0.00871 -0.34276 D42 -2.90402 -0.00001 0.00000 0.00225 0.00224 -2.90178 D43 -1.10977 -0.00003 0.00000 0.01630 0.01634 -1.09343 D44 -3.08699 0.00002 0.00000 0.00648 0.00651 -3.08048 D45 0.62623 -0.00001 0.00000 0.01744 0.01746 0.64369 D46 -1.85485 0.00015 0.00000 0.04139 0.04137 -1.81348 D47 0.47751 0.00003 0.00000 0.05438 0.05465 0.53217 D48 2.51892 0.00000 0.00000 0.03476 0.03449 2.55341 D49 2.63007 0.00027 0.00000 0.03104 0.03107 2.66114 D50 -1.32075 0.00015 0.00000 0.04403 0.04435 -1.27640 D51 0.72066 0.00012 0.00000 0.02441 0.02418 0.74484 D52 0.34606 0.00025 0.00000 0.03348 0.03357 0.37963 D53 2.67842 0.00013 0.00000 0.04647 0.04685 2.72527 D54 -1.56335 0.00010 0.00000 0.02686 0.02668 -1.53667 D55 3.06181 0.00003 0.00000 -0.00873 -0.00879 3.05302 D56 -0.62982 -0.00005 0.00000 -0.02598 -0.02601 -0.65583 D57 1.08751 -0.00001 0.00000 -0.01705 -0.01707 1.07043 D58 0.94615 0.00007 0.00000 0.01561 0.01562 0.96176 D59 -2.74548 -0.00001 0.00000 -0.00164 -0.00161 -2.74709 D60 -1.02815 0.00003 0.00000 0.00729 0.00733 -1.02082 D61 0.30734 0.00006 0.00000 0.00715 0.00712 0.31446 D62 2.89890 -0.00002 0.00000 -0.01010 -0.01010 2.88880 D63 -1.66696 0.00002 0.00000 -0.00117 -0.00116 -1.66812 D64 0.48464 0.00009 0.00000 -0.00322 -0.00358 0.48107 D65 -1.55832 -0.00023 0.00000 -0.05294 -0.05301 -1.61133 D66 1.57935 -0.00034 0.00000 -0.05343 -0.05354 1.52581 D67 2.03134 0.00044 0.00000 0.04445 0.04422 2.07556 D68 -0.01162 0.00012 0.00000 -0.00527 -0.00522 -0.01683 D69 3.12605 0.00001 0.00000 -0.00576 -0.00574 3.12031 D70 -1.09454 0.00055 0.00000 0.04993 0.04969 -1.04485 D71 -3.13750 0.00022 0.00000 0.00021 0.00025 -3.13725 D72 0.00017 0.00012 0.00000 -0.00028 -0.00027 -0.00011 D73 -1.57572 -0.00004 0.00000 0.00125 0.00131 -1.57441 D74 1.56124 -0.00018 0.00000 0.00053 0.00059 1.56183 D75 -3.13477 0.00005 0.00000 0.00587 0.00586 -3.12891 D76 0.00219 -0.00008 0.00000 0.00515 0.00514 0.00732 D77 -0.00733 -0.00005 0.00000 0.00092 0.00090 -0.00643 D78 3.12962 -0.00018 0.00000 0.00020 0.00018 3.12981 D79 1.45087 -0.00036 0.00000 -0.01933 -0.01941 1.43146 D80 -1.68746 -0.00014 0.00000 -0.01978 -0.01985 -1.70731 D81 0.00705 -0.00015 0.00000 -0.00044 -0.00043 0.00661 D82 -3.13128 0.00008 0.00000 -0.00090 -0.00086 -3.13215 D83 -3.13810 -0.00025 0.00000 -0.00088 -0.00091 -3.13901 D84 0.00676 -0.00002 0.00000 -0.00134 -0.00135 0.00541 D85 0.02602 -0.00015 0.00000 0.00638 0.00631 0.03233 D86 2.22234 -0.00022 0.00000 0.01414 0.01411 2.23645 D87 -2.05789 -0.00018 0.00000 0.01143 0.01139 -2.04650 D88 -2.15356 -0.00007 0.00000 0.00950 0.00947 -2.14410 D89 0.04276 -0.00014 0.00000 0.01726 0.01726 0.06002 D90 2.04571 -0.00009 0.00000 0.01456 0.01454 2.06025 D91 2.12251 -0.00010 0.00000 0.01091 0.01088 2.13340 D92 -1.96435 -0.00017 0.00000 0.01867 0.01868 -1.94567 D93 0.03860 -0.00012 0.00000 0.01597 0.01596 0.05456 D94 0.01176 -0.00005 0.00000 -0.00120 -0.00117 0.01059 D95 -3.12559 0.00008 0.00000 -0.00055 -0.00052 -3.12611 D96 -0.01166 0.00012 0.00000 0.00103 0.00101 -0.01065 D97 3.12695 -0.00009 0.00000 0.00145 0.00141 3.12835 Item Value Threshold Converged? Maximum Force 0.002449 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.230973 0.001800 NO RMS Displacement 0.058279 0.001200 NO Predicted change in Energy=-1.977986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.921763 -1.250958 0.399180 2 6 0 -0.548771 -1.279947 0.140745 3 6 0 -1.055559 1.359054 1.086565 4 6 0 -2.301743 0.730896 1.123748 5 1 0 -2.622068 -1.347482 -0.427260 6 1 0 -2.277619 -1.680113 1.331932 7 1 0 -3.091298 1.080966 0.462983 8 1 0 -2.660367 0.340466 2.072783 9 6 0 2.505760 -0.346966 -2.483209 10 1 0 2.686932 -1.398089 -2.664138 11 6 0 1.711027 0.509627 -3.128479 12 1 0 1.075639 0.351352 -3.990284 13 1 0 -0.819728 1.939281 0.192506 14 1 0 -0.230224 -1.063779 -0.880513 15 6 0 0.025568 0.917964 1.853747 16 1 0 0.993667 1.394343 1.721347 17 1 0 -0.154260 0.550131 2.860268 18 6 0 0.385399 -1.088056 1.159603 19 1 0 1.449056 -1.068258 0.934198 20 1 0 0.151888 -1.481980 2.145148 21 6 0 3.157163 0.381688 -1.357114 22 6 0 1.810266 1.834710 -2.449916 23 8 0 2.705472 1.699629 -1.391172 24 8 0 3.929898 -0.016635 -0.530240 25 8 0 1.257440 2.867325 -2.701918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397404 0.000000 3 C 2.834602 2.848813 0.000000 4 C 2.144091 2.843008 1.396043 0.000000 5 H 1.087542 2.150756 3.474327 2.613023 0.000000 6 H 1.086661 2.137282 3.284839 2.420100 1.823196 7 H 2.609549 3.484564 2.147188 1.087454 2.628700 8 H 2.424688 3.288974 2.141390 1.087066 3.016761 9 C 5.359882 4.133491 5.323231 6.106063 5.614497 10 H 5.535850 4.283818 5.972926 6.615703 5.761221 11 C 5.361082 4.358565 5.112937 5.850873 5.433337 12 H 5.551506 4.729191 5.597488 6.140366 5.408717 13 H 3.381542 3.231026 1.091615 2.126917 3.799389 14 H 2.129309 1.091407 3.228110 3.395454 2.450886 15 C 3.257619 2.845181 1.397127 2.446276 4.164759 16 H 4.152767 3.468321 2.145582 3.414237 5.020723 17 H 3.524903 3.301611 2.147724 2.767645 4.527566 18 C 2.434702 1.395552 2.840781 3.245088 3.410321 19 H 3.417901 2.160022 3.491154 4.164298 4.301812 20 H 2.720626 2.132926 3.263434 3.458379 3.785526 21 C 5.616547 4.328806 4.967278 6.006353 6.103620 22 C 5.618428 4.688035 4.576669 5.558605 5.819198 23 O 5.772575 4.670625 4.516694 5.686428 6.212623 24 O 6.052216 4.701559 5.418613 6.490595 6.686555 25 O 6.056765 5.342565 4.688012 5.645160 6.163542 6 7 8 9 10 6 H 0.000000 7 H 3.006775 0.000000 8 H 2.185886 1.823594 0.000000 9 C 6.262052 6.484296 6.922318 0.000000 10 H 6.379254 7.022288 7.352183 1.081858 0.000000 11 C 6.371775 6.023898 6.796383 1.334813 2.192574 12 H 6.610384 6.142254 7.121702 2.191841 2.723136 13 H 4.064942 2.443337 3.078896 4.842029 5.620953 14 H 3.076785 3.819771 4.074243 3.250856 3.435532 15 C 3.510978 3.416964 2.756035 5.153696 5.732211 16 H 4.506133 4.285863 3.819179 4.795506 5.467843 17 H 3.437798 3.828179 2.635273 6.035996 6.510530 18 C 2.733476 4.156603 3.485866 4.279629 4.473720 19 H 3.797455 5.045396 4.490906 3.649049 3.819575 20 H 2.569646 4.462805 3.351914 5.315135 5.437161 21 C 6.404596 6.545610 6.753484 1.491091 2.257661 22 C 6.585374 5.751385 6.532543 2.290095 3.356401 23 O 6.608263 6.117448 6.529818 2.328300 3.349126 24 O 6.690898 7.175543 7.094705 2.439545 2.829647 25 O 7.031911 5.667380 6.673229 3.455113 4.498736 11 12 13 14 15 11 C 0.000000 12 H 1.082348 0.000000 13 H 4.413340 4.858979 0.000000 14 H 3.361162 3.657670 3.243032 0.000000 15 C 5.275422 5.964595 2.125402 3.386578 0.000000 16 H 4.981781 5.806659 2.433662 3.782850 1.087052 17 H 6.272641 6.962919 3.080510 4.074792 1.086612 18 C 4.764192 5.391629 3.398879 2.131116 2.153005 19 H 4.366199 5.138605 3.839633 2.472485 2.610932 20 H 5.848808 6.469773 4.057324 3.078235 2.420869 21 C 2.290286 3.356672 4.543466 3.713612 4.517091 22 C 1.492026 2.261142 3.729637 3.876579 4.748376 23 O 2.328789 3.351058 3.872015 4.063927 4.280465 24 O 3.457049 4.500457 5.187188 4.304163 4.669118 25 O 2.438531 2.832500 3.681519 4.580855 5.106035 16 17 18 19 20 16 H 0.000000 17 H 1.824163 0.000000 18 C 2.616840 2.422221 0.000000 19 H 2.625145 2.983212 1.087459 0.000000 20 H 3.026786 2.175914 1.086740 1.822145 0.000000 21 C 3.896551 5.364719 4.022026 3.204698 4.977025 22 C 4.273195 5.805821 4.858130 4.473246 5.904682 23 O 3.565284 5.251110 4.434002 3.827156 5.398980 24 O 3.960045 5.338270 4.070257 3.066768 4.855749 25 O 4.669532 6.188716 5.596145 5.361611 6.605510 21 22 23 24 25 21 C 0.000000 22 C 2.262658 0.000000 23 O 1.393612 1.393047 0.000000 24 O 1.199792 3.406681 2.277276 0.000000 25 O 3.405267 1.198088 2.275603 4.491709 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.059419 -0.190013 -1.449450 2 6 0 -1.870220 -0.846731 -1.121938 3 6 0 -2.258139 1.044007 0.973381 4 6 0 -3.359108 1.224079 0.134108 5 1 0 -3.097558 0.430563 -2.341738 6 1 0 -3.999176 -0.681769 -1.213090 7 1 0 -3.468999 2.164323 -0.401074 8 1 0 -4.302523 0.756644 0.404638 9 6 0 2.262171 -0.768135 -1.175974 10 1 0 2.279942 -1.585614 -1.884373 11 6 0 2.250020 0.549736 -1.387617 12 1 0 2.269169 1.102785 -2.317803 13 1 0 -1.399682 1.698645 0.811759 14 1 0 -0.950620 -0.461040 -1.565501 15 6 0 -2.014137 -0.161667 1.635784 16 1 0 -1.097353 -0.270389 2.209691 17 1 0 -2.853287 -0.729919 2.027755 18 6 0 -1.753776 -1.594874 0.050363 19 1 0 -0.807636 -2.062154 0.313108 20 1 0 -2.626172 -2.145940 0.391325 21 6 0 2.216846 -1.002769 0.295844 22 6 0 2.196049 1.231395 -0.061506 23 8 0 2.186621 0.242892 0.919998 24 8 0 2.200683 -2.034311 0.908348 25 8 0 2.161718 2.400633 0.197571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0652479 0.4320286 0.3940452 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 741.7481874024 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005989 0.003763 -0.001449 Ang= 0.83 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833583167 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 0.000636615 -0.001199244 -0.000704670 2 6 0.000247952 -0.000069320 0.000967939 3 6 0.001879276 -0.000269007 0.000404336 4 6 -0.000106790 0.001142133 0.000774963 5 1 -0.000124161 0.000327043 0.000031609 6 1 -0.000169542 -0.000492210 -0.000061250 7 1 -0.000129039 -0.000152222 -0.000028130 8 1 -0.000023178 0.000369666 0.000204013 9 6 0.000424047 -0.001030250 0.001474205 10 1 0.000392478 -0.000099341 -0.000636565 11 6 -0.000444573 0.001179240 -0.000477658 12 1 0.000014904 0.000035976 0.000119637 13 1 -0.000045243 -0.000108062 0.000012958 14 1 0.000107432 -0.000069490 -0.000110605 15 6 -0.001704733 0.003006623 -0.000624060 16 1 0.000304142 0.000078710 0.000217437 17 1 -0.000572385 0.000202056 0.000074675 18 6 -0.000346282 -0.002307120 -0.000847273 19 1 -0.000040885 0.000374116 -0.000536675 20 1 0.000483362 -0.000739848 -0.000025236 21 6 0.001250382 -0.000247560 0.001717652 22 6 -0.000603044 0.000538788 -0.000975796 23 8 0.000319612 -0.000687692 0.000560342 24 8 -0.001963782 0.000755336 -0.001754976 25 8 0.000213433 -0.000538320 0.000223130 ------------------------------------------------------------------- Cartesian Forces: Max 0.003006623 RMS 0.000822133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731889 RMS 0.000408643 Search for a saddle point. Step number 111 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01432 -0.00015 0.00095 0.00234 0.00787 Eigenvalues --- 0.00958 0.01250 0.01321 0.01571 0.01734 Eigenvalues --- 0.02371 0.02800 0.02888 0.03268 0.03402 Eigenvalues --- 0.03887 0.04096 0.04301 0.04643 0.04661 Eigenvalues --- 0.05101 0.05195 0.05371 0.05433 0.05616 Eigenvalues --- 0.05807 0.06083 0.06274 0.06775 0.06844 Eigenvalues --- 0.07038 0.07339 0.07595 0.09410 0.09999 Eigenvalues --- 0.10285 0.10736 0.10863 0.13777 0.13973 Eigenvalues --- 0.15780 0.17333 0.17919 0.20607 0.21522 Eigenvalues --- 0.23836 0.25536 0.27865 0.28092 0.28182 Eigenvalues --- 0.28261 0.28568 0.28893 0.29080 0.29244 Eigenvalues --- 0.29364 0.29375 0.29396 0.30124 0.31746 Eigenvalues --- 0.32333 0.36116 0.38352 0.42433 0.42705 Eigenvalues --- 0.43932 0.70816 0.80687 4.50625 Eigenvectors required to have negative eigenvalues: R2 R21 D33 R9 D20 1 0.42287 -0.25476 0.20888 0.20716 0.20594 D21 D19 D45 D36 D4 1 0.20558 0.20452 -0.18280 0.17690 -0.17558 RFO step: Lambda0=1.022679580D-05 Lambda=-3.05340721D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.04515973 RMS(Int)= 0.00251406 Iteration 2 RMS(Cart)= 0.00411937 RMS(Int)= 0.00023242 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00023241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64071 -0.00013 0.00000 -0.00096 -0.00098 2.63973 R2 4.05174 0.00175 0.00000 0.00994 0.00992 4.06166 R3 2.05516 0.00003 0.00000 0.00005 0.00005 2.05520 R4 2.05349 0.00020 0.00000 0.00058 0.00058 2.05408 R5 7.81117 -0.00015 0.00000 -0.16773 -0.16776 7.64340 R6 2.06246 0.00012 0.00000 0.00031 0.00031 2.06277 R7 2.63721 -0.00085 0.00000 -0.00047 -0.00043 2.63679 R8 2.63814 0.00015 0.00000 -0.00072 -0.00071 2.63743 R9 9.66205 -0.00029 0.00000 -0.23347 -0.23345 9.42860 R10 2.06285 -0.00008 0.00000 -0.00021 -0.00021 2.06265 R11 2.64019 -0.00188 0.00000 -0.00217 -0.00223 2.63796 R12 2.05499 0.00006 0.00000 0.00018 0.00018 2.05517 R13 2.05426 0.00005 0.00000 0.00016 0.00016 2.05442 R14 2.04442 0.00027 0.00000 0.00084 0.00084 2.04526 R15 2.52243 0.00109 0.00000 -0.00024 -0.00004 2.52239 R16 2.81775 -0.00027 0.00000 0.00043 0.00044 2.81819 R17 2.04534 -0.00011 0.00000 -0.00028 -0.00028 2.04506 R18 2.81952 -0.00036 0.00000 -0.00076 -0.00072 2.81880 R19 2.05423 0.00028 0.00000 0.00037 0.00037 2.05460 R20 2.05340 0.00009 0.00000 0.00010 0.00010 2.05350 R21 4.06859 0.00273 0.00000 0.00061 0.00059 4.06918 R22 2.05500 0.00008 0.00000 -0.00037 -0.00037 2.05463 R23 2.05364 0.00014 0.00000 0.00023 0.00023 2.05387 R24 2.63354 -0.00039 0.00000 -0.00147 -0.00154 2.63200 R25 2.26728 -0.00272 0.00000 -0.00360 -0.00360 2.26368 R26 2.63248 0.00063 0.00000 0.00246 0.00240 2.63488 R27 2.26406 -0.00061 0.00000 -0.00110 -0.00110 2.26295 A1 1.82947 -0.00016 0.00000 -0.00212 -0.00228 1.82719 A2 2.08324 0.00023 0.00000 0.00172 0.00173 2.08497 A3 2.06270 -0.00011 0.00000 0.00083 0.00086 2.06357 A4 1.79746 -0.00023 0.00000 0.00179 0.00171 1.79917 A5 1.58773 0.00036 0.00000 -0.00188 -0.00167 1.58607 A6 1.98926 -0.00010 0.00000 -0.00143 -0.00146 1.98780 A7 2.56583 0.00013 0.00000 -0.04086 -0.04065 2.52519 A8 2.04397 0.00005 0.00000 0.00390 0.00377 2.04774 A9 2.11744 0.00013 0.00000 -0.00046 -0.00030 2.11714 A10 0.54642 0.00009 0.00000 -0.04026 -0.03977 0.50665 A11 1.50851 -0.00026 0.00000 0.03456 0.03429 1.54280 A12 2.04940 -0.00017 0.00000 -0.00250 -0.00274 2.04666 A13 2.01553 0.00013 0.00000 -0.01007 -0.01023 2.00529 A14 2.04185 0.00015 0.00000 0.00174 0.00123 2.04308 A15 2.13421 -0.00007 0.00000 0.00159 0.00181 2.13602 A16 0.79008 -0.00014 0.00000 -0.02662 -0.02618 0.76390 A17 1.55232 0.00006 0.00000 0.02637 0.02608 1.57840 A18 2.03798 -0.00006 0.00000 -0.00430 -0.00403 2.03395 A19 1.82214 0.00006 0.00000 -0.00031 -0.00044 1.82171 A20 1.79353 -0.00020 0.00000 -0.00083 -0.00099 1.79254 A21 1.59231 0.00028 0.00000 0.00002 0.00028 1.59259 A22 2.07955 0.00004 0.00000 0.00004 0.00009 2.07964 A23 2.07070 -0.00008 0.00000 0.00084 0.00083 2.07154 A24 1.98949 -0.00003 0.00000 -0.00024 -0.00026 1.98922 A25 1.58141 0.00021 0.00000 -0.00535 -0.00507 1.57635 A26 1.58254 0.00010 0.00000 0.01992 0.01996 1.60250 A27 1.52450 -0.00041 0.00000 -0.00763 -0.00800 1.51649 A28 2.26837 -0.00011 0.00000 0.00007 0.00013 2.26851 A29 2.12696 0.00024 0.00000 0.00049 0.00041 2.12737 A30 1.88766 -0.00013 0.00000 -0.00041 -0.00042 1.88724 A31 1.60105 -0.00010 0.00000 0.01004 0.00980 1.61085 A32 1.94234 0.00035 0.00000 -0.00689 -0.00710 1.93525 A33 1.06274 -0.00042 0.00000 -0.00060 -0.00016 1.06258 A34 2.26606 -0.00012 0.00000 -0.00015 0.00006 2.26612 A35 1.88649 0.00000 0.00000 0.00122 0.00110 1.88759 A36 2.13062 0.00012 0.00000 -0.00105 -0.00115 2.12947 A37 2.07591 0.00001 0.00000 -0.00004 0.00000 2.07591 A38 2.07996 -0.00021 0.00000 -0.00151 -0.00151 2.07846 A39 1.81981 0.00009 0.00000 0.00101 0.00081 1.82062 A40 1.99166 0.00009 0.00000 0.00005 0.00002 1.99169 A41 1.79282 -0.00003 0.00000 0.00278 0.00270 1.79552 A42 1.58170 0.00013 0.00000 -0.00120 -0.00095 1.58074 A43 1.82515 -0.00031 0.00000 0.00020 0.00010 1.82525 A44 2.10124 -0.00005 0.00000 -0.00023 -0.00021 2.10103 A45 2.05829 -0.00005 0.00000 -0.00149 -0.00147 2.05682 A46 1.78578 -0.00003 0.00000 -0.00079 -0.00094 1.78484 A47 1.58024 0.00057 0.00000 0.00352 0.00376 1.58400 A48 1.98750 0.00001 0.00000 0.00023 0.00021 1.98770 A49 1.87768 0.00011 0.00000 0.00003 0.00008 1.87776 A50 2.26479 -0.00016 0.00000 -0.00099 -0.00101 2.26377 A51 2.14071 0.00005 0.00000 0.00096 0.00093 2.14164 A52 1.87788 -0.00020 0.00000 -0.00147 -0.00138 1.87649 A53 2.26412 0.00014 0.00000 0.00075 0.00070 2.26483 A54 2.14118 0.00006 0.00000 0.00073 0.00068 2.14186 A55 1.89501 0.00022 0.00000 0.00066 0.00065 1.89566 D1 -1.42262 0.00020 0.00000 0.00230 0.00205 -1.42058 D2 -1.65024 0.00013 0.00000 -0.00343 -0.00264 -1.65288 D3 1.08150 0.00011 0.00000 -0.00142 -0.00127 1.08023 D4 0.57675 -0.00008 0.00000 0.00395 0.00349 0.58023 D5 0.34913 -0.00014 0.00000 -0.00178 -0.00120 0.34793 D6 3.08086 -0.00017 0.00000 0.00022 0.00017 3.08104 D7 3.12739 -0.00010 0.00000 0.00548 0.00505 3.13245 D8 2.89977 -0.00016 0.00000 -0.00026 0.00037 2.90014 D9 -0.65168 -0.00019 0.00000 0.00175 0.00174 -0.64994 D10 0.01325 0.00013 0.00000 0.00473 0.00470 0.01795 D11 2.19516 0.00011 0.00000 0.00425 0.00414 2.19930 D12 -2.08176 0.00012 0.00000 0.00390 0.00381 -2.07795 D13 -2.17814 0.00005 0.00000 0.00290 0.00297 -2.17517 D14 0.00378 0.00003 0.00000 0.00242 0.00241 0.00619 D15 2.01004 0.00005 0.00000 0.00207 0.00208 2.01212 D16 2.09971 0.00010 0.00000 0.00465 0.00470 2.10441 D17 -2.00156 0.00008 0.00000 0.00417 0.00414 -1.99742 D18 0.00470 0.00009 0.00000 0.00382 0.00381 0.00851 D19 -1.96026 0.00002 0.00000 0.04742 0.04718 -1.91308 D20 0.30838 -0.00008 0.00000 0.04783 0.04771 0.35609 D21 2.19584 -0.00022 0.00000 0.04655 0.04632 2.24216 D22 -1.56337 0.00006 0.00000 0.08471 0.08537 -1.47799 D23 0.70527 -0.00004 0.00000 0.08512 0.08590 0.79118 D24 2.59274 -0.00017 0.00000 0.08384 0.08452 2.67725 D25 1.71585 0.00005 0.00000 0.04929 0.04901 1.76486 D26 -2.29870 -0.00005 0.00000 0.04970 0.04954 -2.24915 D27 -0.41123 -0.00018 0.00000 0.04842 0.04816 -0.36308 D28 -1.10144 -0.00018 0.00000 -0.00656 -0.00674 -1.10819 D29 -3.09253 0.00012 0.00000 -0.00557 -0.00549 -3.09803 D30 0.61879 0.00030 0.00000 -0.00279 -0.00274 0.61605 D31 1.70947 -0.00016 0.00000 -0.02915 -0.02910 1.68038 D32 -0.28162 0.00014 0.00000 -0.02817 -0.02785 -0.30947 D33 -2.85348 0.00032 0.00000 -0.02539 -0.02509 -2.87858 D34 1.62908 -0.00016 0.00000 -0.00311 -0.00391 1.62517 D35 -0.36201 0.00014 0.00000 -0.00212 -0.00266 -0.36468 D36 -2.93388 0.00032 0.00000 0.00066 0.00009 -2.93379 D37 0.75788 -0.00009 0.00000 0.02827 0.02771 0.78558 D38 -1.22918 0.00010 0.00000 0.02952 0.02922 -1.19996 D39 2.49499 0.00024 0.00000 0.02841 0.02808 2.52307 D40 1.64429 -0.00018 0.00000 -0.00443 -0.00462 1.63967 D41 -0.34276 0.00001 0.00000 -0.00318 -0.00311 -0.34588 D42 -2.90178 0.00015 0.00000 -0.00429 -0.00425 -2.90603 D43 -1.09343 -0.00023 0.00000 -0.00075 -0.00095 -1.09438 D44 -3.08048 -0.00004 0.00000 0.00050 0.00056 -3.07992 D45 0.64369 0.00010 0.00000 -0.00061 -0.00058 0.64311 D46 -1.81348 0.00021 0.00000 0.02362 0.02357 -1.78991 D47 0.53217 0.00016 0.00000 0.02629 0.02624 0.55840 D48 2.55341 0.00008 0.00000 0.02794 0.02795 2.58135 D49 2.66114 0.00015 0.00000 0.01868 0.01842 2.67956 D50 -1.27640 0.00011 0.00000 0.02136 0.02108 -1.25531 D51 0.74484 0.00002 0.00000 0.02301 0.02279 0.76763 D52 0.37963 0.00020 0.00000 0.03735 0.03730 0.41693 D53 2.72527 0.00016 0.00000 0.04002 0.03997 2.76524 D54 -1.53667 0.00008 0.00000 0.04167 0.04167 -1.49500 D55 3.05302 0.00013 0.00000 -0.00115 -0.00120 3.05182 D56 -0.65583 -0.00005 0.00000 -0.00400 -0.00400 -0.65983 D57 1.07043 0.00009 0.00000 -0.00534 -0.00517 1.06526 D58 0.96176 -0.00006 0.00000 -0.00821 -0.00818 0.95359 D59 -2.74709 -0.00023 0.00000 -0.01106 -0.01098 -2.75806 D60 -1.02082 -0.00009 0.00000 -0.01240 -0.01215 -1.03297 D61 0.31446 0.00004 0.00000 0.00122 0.00133 0.31579 D62 2.88880 -0.00014 0.00000 -0.00163 -0.00147 2.88733 D63 -1.66812 0.00000 0.00000 -0.00297 -0.00264 -1.67076 D64 0.48107 0.00017 0.00000 -0.00487 -0.00565 0.47542 D65 -1.61133 -0.00016 0.00000 -0.00499 -0.00536 -1.61668 D66 1.52581 -0.00031 0.00000 -0.00208 -0.00247 1.52334 D67 2.07556 0.00053 0.00000 0.00485 0.00449 2.08005 D68 -0.01683 0.00019 0.00000 0.00473 0.00478 -0.01205 D69 3.12031 0.00005 0.00000 0.00764 0.00766 3.12797 D70 -1.04485 0.00057 0.00000 -0.00337 -0.00375 -1.04861 D71 -3.13725 0.00023 0.00000 -0.00348 -0.00346 -3.14071 D72 -0.00011 0.00008 0.00000 -0.00058 -0.00058 -0.00068 D73 -1.57441 -0.00002 0.00000 -0.01664 -0.01657 -1.59098 D74 1.56183 -0.00013 0.00000 -0.01667 -0.01660 1.54523 D75 -3.12891 0.00000 0.00000 -0.00555 -0.00558 -3.13450 D76 0.00732 -0.00011 0.00000 -0.00557 -0.00561 0.00171 D77 -0.00643 -0.00004 0.00000 0.00186 0.00185 -0.00458 D78 3.12981 -0.00015 0.00000 0.00184 0.00182 3.13163 D79 1.43146 -0.00040 0.00000 0.01032 0.01028 1.44174 D80 -1.70731 -0.00014 0.00000 0.01006 0.01003 -1.69728 D81 0.00661 -0.00010 0.00000 -0.00090 -0.00090 0.00572 D82 -3.13215 0.00016 0.00000 -0.00116 -0.00115 -3.13329 D83 -3.13901 -0.00024 0.00000 0.00173 0.00172 -3.13730 D84 0.00541 0.00002 0.00000 0.00147 0.00147 0.00688 D85 0.03233 -0.00005 0.00000 0.00893 0.00896 0.04129 D86 2.23645 -0.00027 0.00000 0.00838 0.00831 2.24475 D87 -2.04650 -0.00012 0.00000 0.00939 0.00934 -2.03716 D88 -2.14410 -0.00009 0.00000 0.00723 0.00733 -2.13677 D89 0.06002 -0.00030 0.00000 0.00668 0.00668 0.06670 D90 2.06025 -0.00016 0.00000 0.00769 0.00771 2.06796 D91 2.13340 -0.00021 0.00000 0.00716 0.00723 2.14063 D92 -1.94567 -0.00043 0.00000 0.00661 0.00658 -1.93909 D93 0.05456 -0.00028 0.00000 0.00762 0.00761 0.06217 D94 0.01059 -0.00002 0.00000 -0.00242 -0.00240 0.00819 D95 -3.12611 0.00008 0.00000 -0.00238 -0.00237 -3.12848 D96 -0.01065 0.00008 0.00000 0.00208 0.00207 -0.00858 D97 3.12835 -0.00016 0.00000 0.00232 0.00230 3.13065 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.182678 0.001800 NO RMS Displacement 0.047503 0.001200 NO Predicted change in Energy=-1.100464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878931 -1.265554 0.381035 2 6 0 -0.501256 -1.294672 0.152015 3 6 0 -1.030184 1.362247 1.037882 4 6 0 -2.275435 0.732628 1.066392 5 1 0 -2.562953 -1.378731 -0.456883 6 1 0 -2.253891 -1.677898 1.314245 7 1 0 -3.054686 1.068576 0.386195 8 1 0 -2.649326 0.358190 2.016077 9 6 0 2.429030 -0.349709 -2.470995 10 1 0 2.590262 -1.399649 -2.678386 11 6 0 1.646767 0.536589 -3.090840 12 1 0 1.001280 0.409998 -3.950183 13 1 0 -0.778199 1.923748 0.136435 14 1 0 -0.158090 -1.097105 -0.865204 15 6 0 0.039603 0.939619 1.828839 16 1 0 1.008620 1.415891 1.701265 17 1 0 -0.155529 0.594067 2.840452 18 6 0 0.410331 -1.082033 1.186775 19 1 0 1.478485 -1.067850 0.984320 20 1 0 0.154456 -1.457777 2.173999 21 6 0 3.107998 0.342905 -1.338152 22 6 0 1.780733 1.845764 -2.388614 23 8 0 2.683392 1.669399 -1.340650 24 8 0 3.880352 -0.087971 -0.530224 25 8 0 1.248945 2.894496 -2.615285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396884 0.000000 3 C 2.838514 2.850218 0.000000 4 C 2.149340 2.844950 1.395666 0.000000 5 H 1.087567 2.151376 3.478027 2.619327 0.000000 6 H 1.086970 2.137609 3.288817 2.423330 1.822612 7 H 2.613540 3.487088 2.146986 1.087549 2.634748 8 H 2.429695 3.289511 2.141640 1.087152 3.023225 9 C 5.247034 4.044714 5.216241 5.984693 5.480459 10 H 5.417723 4.192813 5.877614 6.499614 5.611697 11 C 5.266135 4.299259 4.989400 5.718800 5.322398 12 H 5.464663 4.689514 5.469407 6.000582 5.301552 13 H 3.382763 3.230350 1.091506 2.127275 3.800492 14 H 2.131380 1.091573 3.229659 3.400314 2.455485 15 C 3.261855 2.845404 1.395948 2.446134 4.168042 16 H 4.155852 3.468004 2.144685 3.413931 5.022315 17 H 3.532285 3.303719 2.145782 2.767759 4.534319 18 C 2.433848 1.395327 2.841084 3.243582 3.410288 19 H 3.416911 2.159527 3.493087 4.164177 4.301969 20 H 2.717780 2.131896 3.262923 3.453843 3.783134 21 C 5.514726 4.234261 4.879461 5.908897 5.991690 22 C 5.544763 4.639462 4.458241 5.443220 5.744264 23 O 5.691479 4.599537 4.420678 5.591185 6.131580 24 O 5.948649 4.595657 5.354946 6.412197 6.571729 25 O 6.005627 5.316980 4.570322 5.536215 6.119619 6 7 8 9 10 6 H 0.000000 7 H 3.007602 0.000000 8 H 2.189655 1.823590 0.000000 9 C 6.166188 6.343990 6.813563 0.000000 10 H 6.283657 6.881078 7.251295 1.082304 0.000000 11 C 6.286801 5.871664 6.675990 1.334791 2.193017 12 H 6.532201 5.974007 6.994703 2.191717 2.723446 13 H 4.066541 2.444604 3.079795 4.717374 5.505881 14 H 3.078913 3.827067 4.077490 3.135339 3.306449 15 C 3.518000 3.416501 2.757437 5.085302 5.682704 16 H 4.512792 4.284915 3.820787 4.747911 5.441526 17 H 3.448806 3.828009 2.637093 5.981816 6.478569 18 C 2.733018 4.156007 3.481880 4.241548 4.448871 19 H 3.796267 5.046951 4.487420 3.654923 3.842077 20 H 2.566664 4.458396 3.344229 5.289374 5.429749 21 C 6.314167 6.440392 6.663172 1.491323 2.258489 22 C 6.511955 5.628931 6.421807 2.290672 3.357382 23 O 6.529137 6.022335 6.436207 2.327912 3.349219 24 O 6.599915 7.090287 7.022777 2.437505 2.828327 25 O 6.972650 5.555547 6.563450 3.455182 4.499199 11 12 13 14 15 11 C 0.000000 12 H 1.082197 0.000000 13 H 4.268486 4.707275 0.000000 14 H 3.298472 3.623892 3.242433 0.000000 15 C 5.191209 5.882382 2.121683 3.383075 0.000000 16 H 4.913722 5.740273 2.428854 3.776655 1.087246 17 H 6.199338 6.890923 3.076926 4.073323 1.086666 18 C 4.737795 5.381796 3.398609 2.129308 2.153315 19 H 4.382861 5.173111 3.842029 2.469812 2.610273 20 H 5.824347 6.458429 4.056627 3.076447 2.424837 21 C 2.290114 3.356408 4.447022 3.600644 4.449826 22 C 1.491646 2.259972 3.595844 3.839309 4.651833 23 O 2.328307 3.350411 3.772146 3.994197 4.191403 24 O 3.454812 4.498127 5.117963 4.176072 4.623037 25 O 2.438060 2.831258 3.552975 4.579891 5.003428 16 17 18 19 20 16 H 0.000000 17 H 1.824386 0.000000 18 C 2.619594 2.421602 0.000000 19 H 2.627499 2.979463 1.087263 0.000000 20 H 3.034969 2.179521 1.086861 1.822206 0.000000 21 C 3.846653 5.307958 3.960191 3.168504 4.929612 22 C 4.184263 5.714804 4.820105 4.467346 5.863071 23 O 3.481719 5.166955 4.373221 3.788115 5.341114 24 O 3.935478 5.302355 3.997160 3.003826 4.803279 25 O 4.569095 6.085194 5.565224 5.358173 6.563339 21 22 23 24 25 21 C 0.000000 22 C 2.263557 0.000000 23 O 1.392797 1.394319 0.000000 24 O 1.197886 3.406075 2.275489 0.000000 25 O 3.405549 1.197504 2.276663 4.490756 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.010133 -0.250864 -1.439373 2 6 0 -1.836777 -0.913493 -1.071346 3 6 0 -2.187977 1.093951 0.921282 4 6 0 -3.285109 1.251301 0.073092 5 1 0 -3.033273 0.322685 -2.363119 6 1 0 -3.961692 -0.708558 -1.181387 7 1 0 -3.376929 2.164368 -0.510553 8 1 0 -4.237555 0.816346 0.365597 9 6 0 2.204123 -0.776442 -1.181158 10 1 0 2.218730 -1.596086 -1.887807 11 6 0 2.195954 0.540933 -1.395921 12 1 0 2.212094 1.091644 -2.327376 13 1 0 -1.315340 1.719752 0.725675 14 1 0 -0.905357 -0.574498 -1.528587 15 6 0 -1.965024 -0.078304 1.645700 16 1 0 -1.049212 -0.173315 2.223942 17 1 0 -2.814536 -0.607077 2.069458 18 6 0 -1.741481 -1.600655 0.139299 19 1 0 -0.808133 -2.077089 0.429151 20 1 0 -2.628466 -2.112058 0.503980 21 6 0 2.170943 -1.006724 0.291905 22 6 0 2.156119 1.227312 -0.072175 23 8 0 2.149435 0.240038 0.912392 24 8 0 2.157387 -2.035427 0.905515 25 8 0 2.130158 2.396862 0.183742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0619561 0.4476763 0.4051935 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 745.7155676954 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.012174 -0.001053 0.001573 Ang= 1.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833648584 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000456085 -0.001284068 -0.000584197 2 6 0.000276778 -0.000114397 0.000807965 3 6 0.001395253 -0.000081828 -0.000699346 4 6 -0.000366485 0.001375563 0.000705497 5 1 -0.000047924 0.000459190 -0.000070738 6 1 0.000014968 -0.000308678 -0.000167143 7 1 -0.000067348 -0.000215955 -0.000015566 8 1 0.000090247 0.000286708 0.000156265 9 6 0.000743442 -0.001009636 0.000953292 10 1 0.000150894 0.000160927 -0.000421839 11 6 -0.000413473 0.001084280 -0.000791227 12 1 -0.000093123 -0.000049699 0.000044632 13 1 -0.000445368 0.000079248 -0.000189369 14 1 -0.000403805 -0.000165973 -0.000077166 15 6 -0.000907730 0.002300284 0.000546774 16 1 0.000200067 -0.000063411 0.000188058 17 1 -0.000419320 0.000139977 0.000123328 18 6 -0.000132034 -0.002244818 -0.000325246 19 1 0.000031686 0.000380682 -0.000576673 20 1 0.000514101 -0.000524938 0.000051630 21 6 -0.000843208 0.000274142 -0.000509083 22 6 0.000121229 -0.000549020 -0.000260505 23 8 -0.000061550 0.000144527 0.000303539 24 8 0.000327890 -0.000254240 0.000633961 25 8 -0.000121270 0.000181135 0.000173156 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300284 RMS 0.000617855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366850 RMS 0.000290022 Search for a saddle point. Step number 112 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01431 0.00000 0.00115 0.00236 0.00785 Eigenvalues --- 0.00961 0.01251 0.01325 0.01572 0.01731 Eigenvalues --- 0.02375 0.02807 0.02886 0.03271 0.03395 Eigenvalues --- 0.03892 0.04100 0.04305 0.04643 0.04665 Eigenvalues --- 0.05104 0.05210 0.05383 0.05445 0.05632 Eigenvalues --- 0.05821 0.06105 0.06281 0.06783 0.06872 Eigenvalues --- 0.07049 0.07375 0.07612 0.09417 0.10015 Eigenvalues --- 0.10296 0.10744 0.10871 0.13794 0.14017 Eigenvalues --- 0.15822 0.17388 0.17947 0.20620 0.21523 Eigenvalues --- 0.23846 0.25538 0.27909 0.28103 0.28186 Eigenvalues --- 0.28262 0.28569 0.28893 0.29080 0.29245 Eigenvalues --- 0.29364 0.29376 0.29397 0.30143 0.31754 Eigenvalues --- 0.32344 0.36124 0.38364 0.42444 0.42709 Eigenvalues --- 0.43939 0.70862 0.80688 4.51401 Eigenvectors required to have negative eigenvalues: R2 R21 D33 R9 D21 1 -0.42388 0.25692 -0.20888 -0.20744 -0.20487 D20 D19 D45 D36 D4 1 -0.20415 -0.20382 0.18324 -0.17731 0.17335 RFO step: Lambda0=3.694573771D-06 Lambda=-1.72996770D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.625 Iteration 1 RMS(Cart)= 0.04649944 RMS(Int)= 0.00436110 Iteration 2 RMS(Cart)= 0.00706309 RMS(Int)= 0.00038127 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00038123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63973 -0.00020 0.00000 -0.00353 -0.00343 2.63630 R2 4.06166 0.00162 0.00000 0.02940 0.02923 4.09090 R3 2.05520 0.00004 0.00000 -0.00001 -0.00001 2.05519 R4 2.05408 -0.00003 0.00000 -0.00052 -0.00052 2.05355 R5 7.64340 0.00005 0.00000 -0.09398 -0.09379 7.54961 R6 2.06277 -0.00009 0.00000 -0.00057 -0.00057 2.06220 R7 2.63679 -0.00028 0.00000 0.00047 0.00050 2.63729 R8 2.63743 0.00011 0.00000 -0.00106 -0.00125 2.63618 R9 9.42860 -0.00025 0.00000 -0.25774 -0.25793 9.17068 R10 2.06265 0.00009 0.00000 0.00006 0.00006 2.06271 R11 2.63796 -0.00036 0.00000 -0.00018 -0.00009 2.63787 R12 2.05517 -0.00001 0.00000 -0.00039 -0.00039 2.05478 R13 2.05442 0.00001 0.00000 -0.00036 -0.00036 2.05406 R14 2.04526 -0.00005 0.00000 -0.00064 -0.00064 2.04461 R15 2.52239 0.00099 0.00000 0.00334 0.00376 2.52615 R16 2.81819 -0.00007 0.00000 -0.00042 -0.00033 2.81786 R17 2.04506 0.00003 0.00000 0.00035 0.00035 2.04541 R18 2.81880 -0.00022 0.00000 -0.00031 -0.00012 2.81868 R19 2.05460 0.00013 0.00000 -0.00025 -0.00025 2.05435 R20 2.05350 0.00015 0.00000 0.00029 0.00029 2.05379 R21 4.06918 0.00237 0.00000 0.02037 0.02060 4.08978 R22 2.05463 0.00014 0.00000 -0.00007 -0.00007 2.05456 R23 2.05387 0.00011 0.00000 0.00001 0.00001 2.05388 R24 2.63200 0.00013 0.00000 0.00094 0.00053 2.63254 R25 2.26368 0.00073 0.00000 0.00315 0.00315 2.26683 R26 2.63488 0.00019 0.00000 -0.00141 -0.00175 2.63314 R27 2.26295 0.00018 0.00000 0.00128 0.00128 2.26424 A1 1.82719 -0.00005 0.00000 -0.00589 -0.00572 1.82148 A2 2.08497 0.00021 0.00000 0.00162 0.00157 2.08654 A3 2.06357 -0.00018 0.00000 0.00253 0.00249 2.06605 A4 1.79917 -0.00032 0.00000 -0.00403 -0.00432 1.79485 A5 1.58607 0.00031 0.00000 -0.00143 -0.00126 1.58481 A6 1.98780 0.00000 0.00000 0.00249 0.00247 1.99028 A7 2.52519 -0.00004 0.00000 -0.05313 -0.05236 2.47283 A8 2.04774 -0.00034 0.00000 -0.00696 -0.00699 2.04075 A9 2.11714 0.00017 0.00000 0.00569 0.00560 2.12275 A10 0.50665 0.00032 0.00000 -0.03701 -0.03557 0.47108 A11 1.54280 -0.00015 0.00000 0.03623 0.03562 1.57842 A12 2.04666 0.00017 0.00000 0.00273 0.00244 2.04910 A13 2.00529 0.00009 0.00000 -0.00772 -0.00813 1.99717 A14 2.04308 0.00002 0.00000 -0.00146 -0.00216 2.04092 A15 2.13602 -0.00018 0.00000 -0.00136 -0.00127 2.13475 A16 0.76390 -0.00005 0.00000 -0.03239 -0.03179 0.73211 A17 1.57840 0.00019 0.00000 0.04555 0.04514 1.62353 A18 2.03395 0.00020 0.00000 0.00795 0.00844 2.04239 A19 1.82171 0.00002 0.00000 -0.00309 -0.00336 1.81835 A20 1.79254 -0.00016 0.00000 -0.00320 -0.00337 1.78917 A21 1.59259 0.00020 0.00000 -0.00408 -0.00368 1.58891 A22 2.07964 0.00005 0.00000 0.00289 0.00292 2.08256 A23 2.07154 -0.00007 0.00000 0.00063 0.00065 2.07218 A24 1.98922 0.00000 0.00000 0.00219 0.00212 1.99135 A25 1.57635 0.00017 0.00000 -0.02538 -0.02501 1.55133 A26 1.60250 0.00012 0.00000 0.01461 0.01442 1.61691 A27 1.51649 -0.00044 0.00000 0.01936 0.01913 1.53562 A28 2.26851 -0.00015 0.00000 0.00046 0.00067 2.26917 A29 2.12737 0.00024 0.00000 0.00030 0.00016 2.12753 A30 1.88724 -0.00009 0.00000 -0.00072 -0.00079 1.88645 A31 1.61085 -0.00007 0.00000 0.01825 0.01777 1.62862 A32 1.93525 0.00030 0.00000 -0.03770 -0.03784 1.89740 A33 1.06258 -0.00048 0.00000 0.02514 0.02584 1.08842 A34 2.26612 -0.00009 0.00000 0.00121 0.00149 2.26761 A35 1.88759 -0.00011 0.00000 -0.00049 -0.00094 1.88665 A36 2.12947 0.00020 0.00000 -0.00072 -0.00055 2.12892 A37 2.07591 -0.00004 0.00000 0.00314 0.00323 2.07915 A38 2.07846 -0.00003 0.00000 -0.00139 -0.00146 2.07699 A39 1.82062 -0.00002 0.00000 -0.00116 -0.00123 1.81939 A40 1.99169 0.00003 0.00000 0.00060 0.00057 1.99226 A41 1.79552 -0.00005 0.00000 -0.00224 -0.00245 1.79307 A42 1.58074 0.00016 0.00000 -0.00120 -0.00094 1.57980 A43 1.82525 -0.00025 0.00000 -0.00462 -0.00483 1.82042 A44 2.10103 -0.00006 0.00000 -0.00214 -0.00218 2.09884 A45 2.05682 0.00001 0.00000 0.00381 0.00390 2.06072 A46 1.78484 -0.00004 0.00000 -0.00151 -0.00163 1.78321 A47 1.58400 0.00043 0.00000 0.00191 0.00222 1.58622 A48 1.98770 0.00000 0.00000 0.00112 0.00108 1.98879 A49 1.87776 0.00004 0.00000 0.00030 0.00057 1.87833 A50 2.26377 0.00005 0.00000 0.00086 0.00073 2.26450 A51 2.14164 -0.00009 0.00000 -0.00116 -0.00129 2.14035 A52 1.87649 0.00010 0.00000 0.00076 0.00119 1.87768 A53 2.26483 0.00012 0.00000 -0.00001 -0.00023 2.26460 A54 2.14186 -0.00022 0.00000 -0.00075 -0.00097 2.14090 A55 1.89566 0.00006 0.00000 0.00016 -0.00002 1.89563 D1 -1.42058 0.00024 0.00000 0.02136 0.02082 -1.39976 D2 -1.65288 0.00011 0.00000 0.00301 0.00434 -1.64854 D3 1.08023 0.00017 0.00000 0.00749 0.00767 1.08790 D4 0.58023 -0.00009 0.00000 0.01274 0.01196 0.59220 D5 0.34793 -0.00022 0.00000 -0.00560 -0.00451 0.34342 D6 3.08104 -0.00016 0.00000 -0.00112 -0.00118 3.07986 D7 3.13245 -0.00004 0.00000 0.02561 0.02480 -3.12594 D8 2.90014 -0.00017 0.00000 0.00726 0.00833 2.90847 D9 -0.64994 -0.00011 0.00000 0.01175 0.01166 -0.63828 D10 0.01795 0.00017 0.00000 -0.00099 -0.00092 0.01703 D11 2.19930 0.00015 0.00000 -0.00063 -0.00072 2.19858 D12 -2.07795 0.00018 0.00000 0.00015 0.00010 -2.07785 D13 -2.17517 0.00010 0.00000 0.00194 0.00206 -2.17311 D14 0.00619 0.00009 0.00000 0.00229 0.00225 0.00844 D15 2.01212 0.00012 0.00000 0.00308 0.00308 2.01520 D16 2.10441 0.00007 0.00000 0.00024 0.00036 2.10477 D17 -1.99742 0.00005 0.00000 0.00059 0.00056 -1.99686 D18 0.00851 0.00008 0.00000 0.00138 0.00138 0.00990 D19 -1.91308 0.00000 0.00000 0.04228 0.04211 -1.87097 D20 0.35609 -0.00014 0.00000 0.04207 0.04200 0.39808 D21 2.24216 -0.00024 0.00000 0.04097 0.04121 2.28338 D22 -1.47799 0.00008 0.00000 0.11100 0.11190 -1.36609 D23 0.79118 -0.00006 0.00000 0.11079 0.11178 0.90296 D24 2.67725 -0.00016 0.00000 0.10969 0.11100 2.78826 D25 1.76486 0.00000 0.00000 0.05067 0.05027 1.81513 D26 -2.24915 -0.00014 0.00000 0.05046 0.05015 -2.19900 D27 -0.36308 -0.00024 0.00000 0.04936 0.04937 -0.31371 D28 -1.10819 -0.00010 0.00000 -0.00386 -0.00397 -1.11215 D29 -3.09803 0.00017 0.00000 0.00274 0.00294 -3.09509 D30 0.61605 0.00026 0.00000 -0.00294 -0.00280 0.61325 D31 1.68038 -0.00016 0.00000 -0.03796 -0.03768 1.64270 D32 -0.30947 0.00011 0.00000 -0.03136 -0.03077 -0.34024 D33 -2.87858 0.00020 0.00000 -0.03704 -0.03651 -2.91509 D34 1.62517 -0.00015 0.00000 -0.00154 -0.00272 1.62244 D35 -0.36468 0.00012 0.00000 0.00506 0.00418 -0.36050 D36 -2.93379 0.00021 0.00000 -0.00062 -0.00155 -2.93534 D37 0.78558 -0.00001 0.00000 0.04980 0.04897 0.83455 D38 -1.19996 0.00015 0.00000 0.05455 0.05411 -1.14585 D39 2.52307 0.00020 0.00000 0.04330 0.04279 2.56586 D40 1.63967 -0.00004 0.00000 0.01066 0.01038 1.65005 D41 -0.34588 0.00012 0.00000 0.01541 0.01553 -0.33035 D42 -2.90603 0.00017 0.00000 0.00416 0.00421 -2.90182 D43 -1.09438 -0.00023 0.00000 -0.00539 -0.00564 -1.10001 D44 -3.07992 -0.00006 0.00000 -0.00064 -0.00049 -3.08041 D45 0.64311 -0.00001 0.00000 -0.01189 -0.01181 0.63130 D46 -1.78991 0.00014 0.00000 0.00718 0.00716 -1.78275 D47 0.55840 0.00012 0.00000 0.00279 0.00272 0.56113 D48 2.58135 0.00015 0.00000 0.02218 0.02160 2.60295 D49 2.67956 0.00020 0.00000 0.00900 0.00885 2.68841 D50 -1.25531 0.00018 0.00000 0.00461 0.00441 -1.25090 D51 0.76763 0.00021 0.00000 0.02400 0.02329 0.79092 D52 0.41693 0.00007 0.00000 0.02942 0.02956 0.44649 D53 2.76524 0.00006 0.00000 0.02503 0.02513 2.79037 D54 -1.49500 0.00009 0.00000 0.04441 0.04400 -1.45099 D55 3.05182 0.00008 0.00000 0.00842 0.00839 3.06021 D56 -0.65983 0.00001 0.00000 0.01305 0.01303 -0.64680 D57 1.06526 0.00017 0.00000 0.01043 0.01067 1.07593 D58 0.95359 -0.00011 0.00000 -0.01510 -0.01502 0.93857 D59 -2.75806 -0.00017 0.00000 -0.01047 -0.01038 -2.76845 D60 -1.03297 -0.00001 0.00000 -0.01309 -0.01274 -1.04571 D61 0.31579 -0.00007 0.00000 -0.00552 -0.00533 0.31046 D62 2.88733 -0.00013 0.00000 -0.00089 -0.00069 2.88663 D63 -1.67076 0.00003 0.00000 -0.00351 -0.00305 -1.67382 D64 0.47542 0.00015 0.00000 -0.00631 -0.00708 0.46834 D65 -1.61668 -0.00016 0.00000 0.02802 0.02777 -1.58891 D66 1.52334 -0.00037 0.00000 0.02695 0.02659 1.54993 D67 2.08005 0.00046 0.00000 -0.02717 -0.02761 2.05244 D68 -0.01205 0.00015 0.00000 0.00715 0.00724 -0.00481 D69 3.12797 -0.00006 0.00000 0.00608 0.00606 3.13403 D70 -1.04861 0.00057 0.00000 -0.03144 -0.03189 -1.08049 D71 -3.14071 0.00026 0.00000 0.00289 0.00296 -3.13775 D72 -0.00068 0.00005 0.00000 0.00181 0.00178 0.00110 D73 -1.59098 -0.00001 0.00000 -0.02269 -0.02242 -1.61340 D74 1.54523 -0.00011 0.00000 -0.02261 -0.02237 1.52286 D75 -3.13450 0.00007 0.00000 -0.00480 -0.00484 -3.13934 D76 0.00171 -0.00002 0.00000 -0.00472 -0.00479 -0.00308 D77 -0.00458 -0.00003 0.00000 -0.00094 -0.00098 -0.00556 D78 3.13163 -0.00012 0.00000 -0.00087 -0.00093 3.13070 D79 1.44174 -0.00027 0.00000 0.03058 0.03011 1.47185 D80 -1.69728 -0.00004 0.00000 0.03130 0.03090 -1.66638 D81 0.00572 -0.00005 0.00000 -0.00210 -0.00200 0.00372 D82 -3.13329 0.00017 0.00000 -0.00138 -0.00121 -3.13451 D83 -3.13730 -0.00025 0.00000 -0.00306 -0.00307 -3.14036 D84 0.00688 -0.00002 0.00000 -0.00235 -0.00228 0.00460 D85 0.04129 -0.00017 0.00000 -0.00813 -0.00798 0.03331 D86 2.24475 -0.00037 0.00000 -0.01340 -0.01343 2.23133 D87 -2.03716 -0.00027 0.00000 -0.01196 -0.01195 -2.04912 D88 -2.13677 -0.00010 0.00000 -0.01010 -0.00992 -2.14669 D89 0.06670 -0.00030 0.00000 -0.01537 -0.01536 0.05133 D90 2.06796 -0.00019 0.00000 -0.01392 -0.01389 2.05407 D91 2.14063 -0.00016 0.00000 -0.01014 -0.00999 2.13064 D92 -1.93909 -0.00036 0.00000 -0.01541 -0.01543 -1.95453 D93 0.06217 -0.00026 0.00000 -0.01396 -0.01396 0.04821 D94 0.00819 -0.00001 0.00000 -0.00041 -0.00031 0.00788 D95 -3.12848 0.00008 0.00000 -0.00048 -0.00036 -3.12885 D96 -0.00858 0.00003 0.00000 0.00147 0.00135 -0.00723 D97 3.13065 -0.00017 0.00000 0.00082 0.00063 3.13128 Item Value Threshold Converged? Maximum Force 0.002367 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.201307 0.001800 NO RMS Displacement 0.049657 0.001200 NO Predicted change in Energy=-8.763809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846560 -1.292486 0.375355 2 6 0 -0.465053 -1.326012 0.184228 3 6 0 -1.003120 1.359173 0.983399 4 6 0 -2.253290 0.740394 0.998552 5 1 0 -2.509277 -1.421005 -0.477333 6 1 0 -2.248122 -1.675471 1.309685 7 1 0 -3.012856 1.057132 0.287883 8 1 0 -2.651690 0.390739 1.947503 9 6 0 2.357402 -0.341827 -2.466395 10 1 0 2.484613 -1.392877 -2.689453 11 6 0 1.576863 0.572545 -3.050912 12 1 0 0.894753 0.472421 -3.885328 13 1 0 -0.730350 1.900577 0.075690 14 1 0 -0.102080 -1.150992 -0.829916 15 6 0 0.040004 0.954267 1.817951 16 1 0 1.015654 1.421509 1.710214 17 1 0 -0.189648 0.632789 2.830417 18 6 0 0.424773 -1.093847 1.233983 19 1 0 1.496488 -1.082629 1.051327 20 1 0 0.149760 -1.445740 2.224847 21 6 0 3.095838 0.322659 -1.354330 22 6 0 1.775732 1.871170 -2.344623 23 8 0 2.709330 1.660857 -1.331848 24 8 0 3.885551 -0.135716 -0.576397 25 8 0 1.267060 2.937541 -2.543989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395068 0.000000 3 C 2.848229 2.852790 0.000000 4 C 2.164810 2.851481 1.395007 0.000000 5 H 1.087561 2.150706 3.483050 2.629717 0.000000 6 H 1.086693 2.137314 3.296295 2.435822 1.823839 7 H 2.624614 3.490188 2.148025 1.087342 2.642028 8 H 2.439903 3.292074 2.141296 1.086963 3.030269 9 C 5.162615 3.995081 5.107601 5.868180 5.367081 10 H 5.306806 4.118622 5.764365 6.371809 5.461978 11 C 5.190132 4.270839 4.852912 5.576415 5.224375 12 H 5.364989 4.652388 5.300259 5.816723 5.175607 13 H 3.395787 3.239295 1.091538 2.125334 3.808322 14 H 2.125067 1.091270 3.225044 3.398284 2.447819 15 C 3.269267 2.850229 1.395899 2.444659 4.172419 16 H 4.164119 3.474190 2.146531 3.414143 5.028955 17 H 3.532616 3.303796 2.144958 2.761508 4.532104 18 C 2.436319 1.395592 2.849382 3.254518 3.412372 19 H 3.417155 2.158412 3.495004 4.169776 4.300867 20 H 2.725693 2.134586 3.276869 3.472410 3.791157 21 C 5.479763 4.214881 4.831231 5.858646 5.935217 22 C 5.525215 4.651685 4.365763 5.356164 5.717210 23 O 5.691478 4.614822 4.385620 5.559282 6.120616 24 O 5.924614 4.574179 5.344788 6.397922 6.523466 25 O 6.009187 5.349884 4.481899 5.456181 6.126068 6 7 8 9 10 6 H 0.000000 7 H 3.015960 0.000000 8 H 2.199750 1.824516 0.000000 9 C 6.103133 6.195386 6.716409 0.000000 10 H 6.202560 6.714853 7.145926 1.081963 0.000000 11 C 6.220843 5.696306 6.549646 1.336779 2.194891 12 H 6.440439 5.746911 6.826847 2.194473 2.727106 13 H 4.076087 2.442592 3.078123 4.585279 5.369250 14 H 3.075462 3.820720 4.073266 3.062983 3.194897 15 C 3.522694 3.416379 2.753101 5.040418 5.639316 16 H 4.517072 4.287737 3.816832 4.727971 5.425466 17 H 3.446448 3.822963 2.626742 5.957647 6.459409 18 C 2.736491 4.164025 3.489660 4.241861 4.441364 19 H 3.800041 5.049317 4.492363 3.696529 3.881505 20 H 2.576846 4.474185 3.361205 5.300949 5.441018 21 C 6.296619 6.368081 6.628787 1.491146 2.258144 22 C 6.490303 5.524792 6.341616 2.291402 3.357890 23 O 6.533385 5.977577 6.411543 2.328475 3.349461 24 O 6.599250 7.053927 7.027286 2.439224 2.829856 25 O 6.963274 5.465631 6.481998 3.456750 4.500679 11 12 13 14 15 11 C 0.000000 12 H 1.082382 0.000000 13 H 4.106403 4.513342 0.000000 14 H 3.274485 3.600650 3.244521 0.000000 15 C 5.119909 5.787068 2.127068 3.385779 0.000000 16 H 4.868677 5.676749 2.439202 3.784092 1.087113 17 H 6.141190 6.804621 3.080286 4.072786 1.086819 18 C 4.739673 5.374143 3.412114 2.130849 2.164217 19 H 4.424299 5.210646 3.848401 2.469650 2.618779 20 H 5.826125 6.447371 4.073243 3.079266 2.436728 21 C 2.290877 3.357552 4.378870 3.559963 4.449766 22 C 1.491583 2.259733 3.484140 3.867037 4.602226 23 O 2.328537 3.350423 3.724249 4.007800 4.188771 24 O 3.457585 4.501525 5.087067 4.122652 4.659313 25 O 2.438473 2.831010 3.453645 4.639901 4.946267 16 17 18 19 20 16 H 0.000000 17 H 1.824743 0.000000 18 C 2.627347 2.430512 0.000000 19 H 2.633637 2.991802 1.087227 0.000000 20 H 3.039036 2.191392 1.086864 1.822821 0.000000 21 C 3.863428 5.329419 3.980005 3.212467 4.961565 22 C 4.149894 5.672508 4.839715 4.509477 5.875861 23 O 3.489981 5.175466 4.403531 3.831087 5.371446 24 O 3.986208 5.366958 4.021502 3.041998 4.849667 25 O 4.523251 6.026451 5.588793 5.398213 6.572922 21 22 23 24 25 21 C 0.000000 22 C 2.263017 0.000000 23 O 1.393079 1.393395 0.000000 24 O 1.199556 3.406692 2.276374 0.000000 25 O 3.405484 1.198182 2.275818 4.491416 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.001118 -0.307487 -1.416145 2 6 0 -1.850632 -0.984597 -1.011029 3 6 0 -2.119629 1.141386 0.872119 4 6 0 -3.215462 1.295634 0.022765 5 1 0 -3.006393 0.219428 -2.367524 6 1 0 -3.967413 -0.714066 -1.130018 7 1 0 -3.276929 2.175845 -0.612658 8 1 0 -4.180572 0.908780 0.339619 9 6 0 2.134960 -0.782506 -1.197832 10 1 0 2.122250 -1.601561 -1.904679 11 6 0 2.119834 0.537084 -1.410977 12 1 0 2.095353 1.090282 -2.340989 13 1 0 -1.229706 1.730463 0.643036 14 1 0 -0.912960 -0.695158 -1.488382 15 6 0 -1.941270 0.003588 1.660876 16 1 0 -1.030781 -0.097032 2.246281 17 1 0 -2.811694 -0.469617 2.107660 18 6 0 -1.771142 -1.613298 0.232391 19 1 0 -0.848809 -2.097743 0.543319 20 1 0 -2.669573 -2.079768 0.627993 21 6 0 2.163133 -1.013214 0.275089 22 6 0 2.139085 1.220769 -0.085450 23 8 0 2.170868 0.233271 0.897091 24 8 0 2.172869 -2.043091 0.890061 25 8 0 2.127598 2.390571 0.173535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0549805 0.4555590 0.4092316 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 746.7952855639 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.010962 -0.003944 0.002521 Ang= 1.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833715644 A.U. after 13 cycles NFock= 13 Conv=0.42D-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 0.000050689 -0.001350229 -0.000156144 2 6 0.000130610 0.000096242 0.000686851 3 6 0.000349946 -0.000051357 -0.000476698 4 6 -0.000125832 0.001384394 0.000713560 5 1 0.000000770 0.000386199 0.000003255 6 1 -0.000197716 -0.000176351 0.000031117 7 1 -0.000082701 -0.000089987 -0.000013445 8 1 0.000044576 -0.000010461 0.000117439 9 6 -0.000229312 0.000793544 -0.000087055 10 1 -0.000024559 -0.000098987 -0.000367373 11 6 0.000831483 -0.000191804 0.000209976 12 1 0.000139450 -0.000134136 0.000081215 13 1 0.000234194 -0.000102880 -0.000054872 14 1 0.000284433 -0.000266778 -0.000031524 15 6 -0.000613940 0.001624745 0.000112826 16 1 0.000185757 0.000017449 0.000081457 17 1 -0.000358196 0.000043950 -0.000049045 18 6 -0.000131078 -0.001427531 -0.000562608 19 1 0.000067506 0.000307156 -0.000555460 20 1 0.000307444 -0.000356133 0.000048983 21 6 0.001056827 -0.000462566 0.001456765 22 6 -0.000648377 0.000330685 -0.000371680 23 8 0.000209360 -0.000316954 0.000359630 24 8 -0.001628167 0.000681293 -0.001358403 25 8 0.000146831 -0.000629503 0.000181234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001628167 RMS 0.000557114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002214028 RMS 0.000298431 Search for a saddle point. Step number 113 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01431 0.00013 0.00132 0.00244 0.00781 Eigenvalues --- 0.00963 0.01242 0.01328 0.01569 0.01731 Eigenvalues --- 0.02372 0.02815 0.02885 0.03281 0.03389 Eigenvalues --- 0.03894 0.04100 0.04309 0.04641 0.04667 Eigenvalues --- 0.05106 0.05224 0.05393 0.05454 0.05645 Eigenvalues --- 0.05836 0.06133 0.06288 0.06785 0.06908 Eigenvalues --- 0.07054 0.07420 0.07644 0.09421 0.10039 Eigenvalues --- 0.10295 0.10764 0.10876 0.13804 0.14078 Eigenvalues --- 0.15894 0.17445 0.17963 0.20625 0.21530 Eigenvalues --- 0.23858 0.25541 0.27956 0.28124 0.28198 Eigenvalues --- 0.28263 0.28570 0.28894 0.29081 0.29245 Eigenvalues --- 0.29364 0.29376 0.29398 0.30173 0.31769 Eigenvalues --- 0.32357 0.36124 0.38367 0.42465 0.42719 Eigenvalues --- 0.43959 0.70887 0.80689 4.52317 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 -0.42583 0.25802 -0.20779 -0.20597 -0.20464 D20 R9 D45 D36 D4 1 -0.20350 -0.19350 0.18388 -0.17752 0.16995 RFO step: Lambda0=2.319569746D-07 Lambda=-1.33624052D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.04751181 RMS(Int)= 0.00124296 Iteration 2 RMS(Cart)= 0.00200820 RMS(Int)= 0.00011612 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00011612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63630 0.00036 0.00000 0.00026 0.00022 2.63651 R2 4.09090 0.00131 0.00000 -0.00494 -0.00489 4.08600 R3 2.05519 -0.00005 0.00000 -0.00006 -0.00006 2.05513 R4 2.05355 0.00016 0.00000 0.00033 0.00033 2.05389 R5 7.54961 0.00007 0.00000 -0.19509 -0.19514 7.35447 R6 2.06220 0.00008 0.00000 0.00027 0.00027 2.06247 R7 2.63729 -0.00063 0.00000 -0.00177 -0.00173 2.63555 R8 2.63618 -0.00002 0.00000 -0.00008 -0.00002 2.63616 R9 9.17068 -0.00021 0.00000 -0.21653 -0.21650 8.95418 R10 2.06271 0.00005 0.00000 0.00013 0.00013 2.06284 R11 2.63787 -0.00050 0.00000 -0.00142 -0.00150 2.63637 R12 2.05478 0.00004 0.00000 0.00006 0.00006 2.05484 R13 2.05406 0.00009 0.00000 0.00023 0.00023 2.05429 R14 2.04461 0.00017 0.00000 0.00078 0.00078 2.04539 R15 2.52615 -0.00092 0.00000 0.00091 0.00095 2.52710 R16 2.81786 -0.00014 0.00000 0.00008 0.00002 2.81788 R17 2.04541 -0.00014 0.00000 -0.00061 -0.00061 2.04480 R18 2.81868 -0.00027 0.00000 -0.00056 -0.00055 2.81813 R19 2.05435 0.00017 0.00000 0.00021 0.00021 2.05456 R20 2.05379 0.00002 0.00000 -0.00006 -0.00006 2.05373 R21 4.08978 0.00154 0.00000 0.00013 0.00004 4.08982 R22 2.05456 0.00016 0.00000 -0.00006 -0.00006 2.05450 R23 2.05388 0.00008 0.00000 0.00028 0.00028 2.05415 R24 2.63254 -0.00033 0.00000 -0.00172 -0.00167 2.63087 R25 2.26683 -0.00221 0.00000 -0.00315 -0.00315 2.26369 R26 2.63314 0.00028 0.00000 0.00165 0.00174 2.63487 R27 2.26424 -0.00065 0.00000 -0.00087 -0.00087 2.26337 A1 1.82148 -0.00021 0.00000 -0.00096 -0.00113 1.82035 A2 2.08654 0.00015 0.00000 0.00032 0.00032 2.08686 A3 2.06605 0.00002 0.00000 0.00078 0.00082 2.06688 A4 1.79485 -0.00023 0.00000 -0.00054 -0.00052 1.79433 A5 1.58481 0.00027 0.00000 0.00192 0.00203 1.58684 A6 1.99028 -0.00006 0.00000 -0.00129 -0.00131 1.98897 A7 2.47283 0.00018 0.00000 -0.02653 -0.02650 2.44633 A8 2.04075 0.00012 0.00000 0.00271 0.00255 2.04330 A9 2.12275 0.00021 0.00000 0.00035 0.00046 2.12321 A10 0.47108 0.00008 0.00000 -0.02709 -0.02694 0.44415 A11 1.57842 -0.00041 0.00000 0.02229 0.02222 1.60064 A12 2.04910 -0.00032 0.00000 -0.00439 -0.00442 2.04469 A13 1.99717 0.00036 0.00000 -0.00810 -0.00812 1.98904 A14 2.04092 0.00028 0.00000 0.00137 0.00113 2.04205 A15 2.13475 0.00001 0.00000 -0.00007 0.00007 2.13482 A16 0.73211 -0.00008 0.00000 -0.01697 -0.01676 0.71535 A17 1.62353 -0.00028 0.00000 0.01591 0.01574 1.63927 A18 2.04239 -0.00028 0.00000 -0.00316 -0.00307 2.03932 A19 1.81835 0.00000 0.00000 0.00112 0.00109 1.81944 A20 1.78917 -0.00012 0.00000 -0.00187 -0.00197 1.78720 A21 1.58891 0.00010 0.00000 0.00242 0.00254 1.59145 A22 2.08256 0.00001 0.00000 -0.00005 -0.00001 2.08255 A23 2.07218 0.00001 0.00000 -0.00044 -0.00047 2.07171 A24 1.99135 0.00000 0.00000 -0.00041 -0.00041 1.99094 A25 1.55133 0.00016 0.00000 0.00696 0.00716 1.55849 A26 1.61691 0.00016 0.00000 0.02194 0.02201 1.63893 A27 1.53562 -0.00052 0.00000 -0.03018 -0.03041 1.50521 A28 2.26917 -0.00021 0.00000 -0.00208 -0.00228 2.26690 A29 2.12753 0.00009 0.00000 0.00150 0.00153 2.12906 A30 1.88645 0.00012 0.00000 0.00060 0.00076 1.88722 A31 1.62862 0.00003 0.00000 0.00140 0.00136 1.62999 A32 1.89740 0.00032 0.00000 0.01435 0.01415 1.91155 A33 1.08842 -0.00057 0.00000 -0.02000 -0.01977 1.06865 A34 2.26761 -0.00022 0.00000 -0.00048 -0.00048 2.26713 A35 1.88665 0.00011 0.00000 -0.00088 -0.00098 1.88567 A36 2.12892 0.00011 0.00000 0.00136 0.00146 2.13038 A37 2.07915 -0.00005 0.00000 -0.00080 -0.00079 2.07835 A38 2.07699 -0.00003 0.00000 -0.00019 -0.00016 2.07684 A39 1.81939 -0.00001 0.00000 0.00018 0.00003 1.81942 A40 1.99226 0.00007 0.00000 0.00046 0.00044 1.99270 A41 1.79307 -0.00004 0.00000 0.00214 0.00213 1.79520 A42 1.57980 0.00010 0.00000 -0.00133 -0.00120 1.57861 A43 1.82042 -0.00015 0.00000 -0.00175 -0.00174 1.81868 A44 2.09884 -0.00011 0.00000 -0.00036 -0.00034 2.09850 A45 2.06072 0.00000 0.00000 -0.00058 -0.00060 2.06012 A46 1.78321 -0.00001 0.00000 -0.00123 -0.00134 1.78187 A47 1.58622 0.00027 0.00000 0.00404 0.00415 1.59036 A48 1.98879 0.00007 0.00000 0.00059 0.00059 1.98937 A49 1.87833 0.00007 0.00000 -0.00001 -0.00012 1.87821 A50 2.26450 -0.00019 0.00000 -0.00099 -0.00094 2.26356 A51 2.14035 0.00012 0.00000 0.00099 0.00105 2.14140 A52 1.87768 -0.00004 0.00000 0.00023 0.00023 1.87791 A53 2.26460 -0.00001 0.00000 -0.00013 -0.00013 2.26447 A54 2.14090 0.00005 0.00000 -0.00010 -0.00010 2.14079 A55 1.89563 -0.00025 0.00000 0.00005 0.00010 1.89573 D1 -1.39976 0.00031 0.00000 -0.00045 -0.00053 -1.40029 D2 -1.64854 0.00020 0.00000 0.00394 0.00423 -1.64431 D3 1.08790 0.00014 0.00000 -0.00067 -0.00060 1.08730 D4 0.59220 -0.00006 0.00000 -0.00166 -0.00185 0.59035 D5 0.34342 -0.00017 0.00000 0.00272 0.00291 0.34633 D6 3.07986 -0.00022 0.00000 -0.00189 -0.00192 3.07794 D7 -3.12594 0.00011 0.00000 -0.00242 -0.00257 -3.12851 D8 2.90847 -0.00001 0.00000 0.00196 0.00219 2.91066 D9 -0.63828 -0.00006 0.00000 -0.00265 -0.00264 -0.64091 D10 0.01703 0.00006 0.00000 0.00594 0.00588 0.02290 D11 2.19858 0.00002 0.00000 0.00551 0.00544 2.20402 D12 -2.07785 0.00002 0.00000 0.00547 0.00541 -2.07244 D13 -2.17311 0.00011 0.00000 0.00627 0.00628 -2.16683 D14 0.00844 0.00006 0.00000 0.00585 0.00584 0.01428 D15 2.01520 0.00007 0.00000 0.00581 0.00581 2.02101 D16 2.10477 0.00013 0.00000 0.00717 0.00717 2.11194 D17 -1.99686 0.00008 0.00000 0.00675 0.00673 -1.99013 D18 0.00990 0.00009 0.00000 0.00671 0.00670 0.01660 D19 -1.87097 0.00003 0.00000 0.03867 0.03846 -1.83251 D20 0.39808 -0.00017 0.00000 0.03718 0.03722 0.43530 D21 2.28338 -0.00007 0.00000 0.03618 0.03589 2.31927 D22 -1.36609 0.00016 0.00000 0.05776 0.05795 -1.30813 D23 0.90296 -0.00005 0.00000 0.05628 0.05671 0.95968 D24 2.78826 0.00005 0.00000 0.05528 0.05539 2.84364 D25 1.81513 0.00008 0.00000 0.03882 0.03859 1.85372 D26 -2.19900 -0.00012 0.00000 0.03733 0.03735 -2.16165 D27 -0.31371 -0.00002 0.00000 0.03633 0.03602 -0.27768 D28 -1.11215 -0.00008 0.00000 -0.00542 -0.00553 -1.11769 D29 -3.09509 0.00010 0.00000 -0.00235 -0.00235 -3.09744 D30 0.61325 0.00015 0.00000 -0.00185 -0.00184 0.61141 D31 1.64270 -0.00008 0.00000 -0.01928 -0.01929 1.62340 D32 -0.34024 0.00010 0.00000 -0.01621 -0.01611 -0.35635 D33 -2.91509 0.00015 0.00000 -0.01571 -0.01560 -2.93069 D34 1.62244 -0.00004 0.00000 -0.00848 -0.00883 1.61362 D35 -0.36050 0.00014 0.00000 -0.00541 -0.00564 -0.36614 D36 -2.93534 0.00019 0.00000 -0.00491 -0.00514 -2.94048 D37 0.83455 -0.00017 0.00000 0.01308 0.01280 0.84735 D38 -1.14585 -0.00003 0.00000 0.01466 0.01450 -1.13134 D39 2.56586 -0.00006 0.00000 0.01648 0.01632 2.58218 D40 1.65005 -0.00013 0.00000 -0.00811 -0.00820 1.64185 D41 -0.33035 0.00002 0.00000 -0.00653 -0.00651 -0.33685 D42 -2.90182 -0.00001 0.00000 -0.00471 -0.00469 -2.90651 D43 -1.10001 -0.00011 0.00000 -0.00209 -0.00218 -1.10219 D44 -3.08041 0.00004 0.00000 -0.00051 -0.00048 -3.08089 D45 0.63130 0.00001 0.00000 0.00131 0.00133 0.63263 D46 -1.78275 0.00016 0.00000 0.02846 0.02843 -1.75432 D47 0.56113 0.00006 0.00000 0.03456 0.03460 0.59573 D48 2.60295 -0.00001 0.00000 0.02788 0.02792 2.63087 D49 2.68841 0.00013 0.00000 0.02131 0.02117 2.70958 D50 -1.25090 0.00003 0.00000 0.02741 0.02734 -1.22356 D51 0.79092 -0.00004 0.00000 0.02073 0.02066 0.81158 D52 0.44649 0.00016 0.00000 0.03478 0.03475 0.48124 D53 2.79037 0.00005 0.00000 0.04088 0.04092 2.83129 D54 -1.45099 -0.00002 0.00000 0.03420 0.03424 -1.41675 D55 3.06021 0.00010 0.00000 -0.00241 -0.00244 3.05777 D56 -0.64680 0.00009 0.00000 -0.00327 -0.00327 -0.65007 D57 1.07593 0.00019 0.00000 -0.00481 -0.00473 1.07120 D58 0.93857 -0.00015 0.00000 -0.00445 -0.00443 0.93413 D59 -2.76845 -0.00016 0.00000 -0.00531 -0.00526 -2.77371 D60 -1.04571 -0.00006 0.00000 -0.00686 -0.00673 -1.05244 D61 0.31046 0.00000 0.00000 0.00267 0.00269 0.31315 D62 2.88663 -0.00001 0.00000 0.00181 0.00187 2.88850 D63 -1.67382 0.00009 0.00000 0.00026 0.00040 -1.67342 D64 0.46834 0.00010 0.00000 -0.00518 -0.00565 0.46269 D65 -1.58891 -0.00027 0.00000 -0.02639 -0.02661 -1.61552 D66 1.54993 -0.00050 0.00000 -0.02576 -0.02599 1.52394 D67 2.05244 0.00043 0.00000 0.02223 0.02201 2.07445 D68 -0.00481 0.00007 0.00000 0.00102 0.00105 -0.00377 D69 3.13403 -0.00017 0.00000 0.00165 0.00167 3.13570 D70 -1.08049 0.00059 0.00000 0.01942 0.01919 -1.06131 D71 -3.13775 0.00023 0.00000 -0.00179 -0.00177 -3.13952 D72 0.00110 -0.00001 0.00000 -0.00116 -0.00115 -0.00006 D73 -1.61340 0.00001 0.00000 -0.01289 -0.01290 -1.62630 D74 1.52286 -0.00013 0.00000 -0.01493 -0.01493 1.50793 D75 -3.13934 0.00015 0.00000 -0.00215 -0.00217 -3.14151 D76 -0.00308 0.00001 0.00000 -0.00419 -0.00420 -0.00728 D77 -0.00556 0.00000 0.00000 0.00036 0.00036 -0.00520 D78 3.13070 -0.00013 0.00000 -0.00168 -0.00167 3.12903 D79 1.47185 -0.00023 0.00000 -0.00391 -0.00384 1.46800 D80 -1.66638 -0.00005 0.00000 -0.00247 -0.00242 -1.66880 D81 0.00372 0.00001 0.00000 0.00158 0.00157 0.00528 D82 -3.13451 0.00019 0.00000 0.00301 0.00299 -3.13151 D83 -3.14036 -0.00020 0.00000 0.00214 0.00212 -3.13824 D84 0.00460 -0.00002 0.00000 0.00358 0.00355 0.00815 D85 0.03331 -0.00013 0.00000 0.00740 0.00735 0.04066 D86 2.23133 -0.00032 0.00000 0.00562 0.00556 2.23689 D87 -2.04912 -0.00018 0.00000 0.00707 0.00702 -2.04210 D88 -2.14669 -0.00004 0.00000 0.00721 0.00723 -2.13945 D89 0.05133 -0.00023 0.00000 0.00544 0.00544 0.05677 D90 2.05407 -0.00010 0.00000 0.00689 0.00690 2.06097 D91 2.13064 -0.00013 0.00000 0.00683 0.00683 2.13747 D92 -1.95453 -0.00032 0.00000 0.00505 0.00504 -1.94949 D93 0.04821 -0.00019 0.00000 0.00650 0.00650 0.05471 D94 0.00788 0.00000 0.00000 0.00065 0.00064 0.00852 D95 -3.12885 0.00013 0.00000 0.00252 0.00251 -3.12634 D96 -0.00723 -0.00001 0.00000 -0.00133 -0.00132 -0.00856 D97 3.13128 -0.00017 0.00000 -0.00264 -0.00263 3.12866 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.176446 0.001800 NO RMS Displacement 0.048808 0.001200 NO Predicted change in Energy=-7.095434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801930 -1.296643 0.354085 2 6 0 -0.417980 -1.326430 0.179920 3 6 0 -0.974694 1.364661 0.936248 4 6 0 -2.221410 0.738950 0.950404 5 1 0 -2.454055 -1.435415 -0.505097 6 1 0 -2.214223 -1.673284 1.286524 7 1 0 -2.977567 1.042108 0.230193 8 1 0 -2.625133 0.400987 1.901476 9 6 0 2.285652 -0.349356 -2.443428 10 1 0 2.402194 -1.396005 -2.693390 11 6 0 1.523176 0.588979 -3.014813 12 1 0 0.850749 0.517323 -3.859538 13 1 0 -0.694653 1.890892 0.021775 14 1 0 -0.040666 -1.156598 -0.830018 15 6 0 0.063873 0.977250 1.783370 16 1 0 1.038037 1.447557 1.674410 17 1 0 -0.171345 0.671001 2.799241 18 6 0 0.458101 -1.079336 1.236584 19 1 0 1.531817 -1.067938 1.066285 20 1 0 0.171622 -1.420269 2.228191 21 6 0 3.020353 0.278035 -1.307584 22 6 0 1.730211 1.866558 -2.273948 23 8 0 2.651073 1.619392 -1.256581 24 8 0 3.792877 -0.210278 -0.533182 25 8 0 1.235698 2.943026 -2.450618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395183 0.000000 3 C 2.847063 2.850252 0.000000 4 C 2.162221 2.848123 1.394996 0.000000 5 H 1.087529 2.150983 3.479427 2.626875 0.000000 6 H 1.086870 2.138076 3.299733 2.435550 1.823186 7 H 2.620539 3.487690 2.148035 1.087373 2.636823 8 H 2.440088 3.289263 2.141093 1.087083 3.032035 9 C 5.042991 3.891819 4.998992 5.745965 5.234642 10 H 5.193422 4.026677 5.674409 6.262027 5.326662 11 C 5.095230 4.200380 4.738345 5.455947 5.120079 12 H 5.299226 4.618042 5.200941 5.711638 5.097763 13 H 3.390703 3.233067 1.091606 2.126101 3.799659 14 H 2.126914 1.091413 3.216963 3.393913 2.451073 15 C 3.270269 2.847837 1.395108 2.444000 4.171090 16 H 4.164049 3.471095 2.145424 3.413255 5.025584 17 H 3.536837 3.303242 2.144126 2.761446 4.535020 18 C 2.435932 1.394674 2.848899 3.250822 3.411876 19 H 3.416636 2.157353 3.495289 4.167132 4.300169 20 H 2.724420 2.133507 3.277040 3.467214 3.790155 21 C 5.338087 4.075429 4.709134 5.725997 5.792154 22 C 5.421108 4.564139 4.227739 5.223337 5.616044 23 O 5.561181 4.490043 4.244947 5.420982 5.996574 24 O 5.767954 4.414253 5.231576 6.266874 6.365996 25 O 5.921852 5.280401 4.341420 5.326959 6.047319 6 7 8 9 10 6 H 0.000000 7 H 3.011956 0.000000 8 H 2.202184 1.824399 0.000000 9 C 5.992846 6.065138 6.599774 0.000000 10 H 6.101467 6.590414 7.043862 1.082376 0.000000 11 C 6.130863 5.567053 6.435348 1.337282 2.194573 12 H 6.377677 5.626482 6.729381 2.194413 2.725382 13 H 4.075787 2.444498 3.078936 4.469693 5.269372 14 H 3.077509 3.818866 4.070208 2.943890 3.081726 15 C 3.530143 3.415688 2.752595 4.956007 5.580454 16 H 4.524081 4.286634 3.816502 4.662835 5.387434 17 H 3.457939 3.822644 2.626778 5.879077 6.408168 18 C 2.737989 4.161389 3.484217 4.173165 4.395961 19 H 3.801022 5.048355 4.487261 3.660971 3.873027 20 H 2.577404 4.469081 3.353439 5.238321 5.403517 21 C 6.159370 6.238880 6.494975 1.491156 2.259423 22 C 6.384826 5.395704 6.208952 2.290745 3.357352 23 O 6.401578 5.850243 6.268667 2.327682 3.349474 24 O 6.444918 6.927490 6.891448 2.437234 2.829567 25 O 6.868661 5.343392 6.348913 3.455754 4.499649 11 12 13 14 15 11 C 0.000000 12 H 1.082059 0.000000 13 H 3.979272 4.397675 0.000000 14 H 3.204055 3.574160 3.231168 0.000000 15 C 5.030196 5.716040 2.124458 3.375504 0.000000 16 H 4.791798 5.614712 2.435152 3.770595 1.087225 17 H 6.056513 6.738518 3.078360 4.065552 1.086789 18 C 4.689567 5.354806 3.409818 2.127342 2.164240 19 H 4.404635 5.219256 3.847446 2.465061 2.617606 20 H 5.775194 6.424634 4.072161 3.076887 2.440814 21 C 2.291911 3.358111 4.262602 3.414101 4.334014 22 C 1.491292 2.260084 3.339297 3.789513 4.475420 23 O 2.329223 3.351283 3.591906 3.890184 4.043174 24 O 3.456711 4.500018 4.986062 3.959758 4.547758 25 O 2.437723 2.831479 3.308469 4.589375 4.812910 16 17 18 19 20 16 H 0.000000 17 H 1.825073 0.000000 18 C 2.629298 2.429358 0.000000 19 H 2.634644 2.987943 1.087197 0.000000 20 H 3.046601 2.194797 1.087010 1.823265 0.000000 21 C 3.766915 5.216069 3.857511 3.108479 4.847805 22 C 4.030409 5.548200 4.756090 4.450593 5.788064 23 O 3.349943 5.031419 4.278800 3.724269 5.246985 24 O 3.900131 5.253261 3.874024 2.899356 4.711979 25 O 4.392192 5.890915 5.511761 5.342669 6.485511 21 22 23 24 25 21 C 0.000000 22 C 2.263124 0.000000 23 O 1.392195 1.394314 0.000000 24 O 1.197891 3.405599 2.274800 0.000000 25 O 3.404952 1.197722 2.276184 4.489883 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.933153 -0.345863 -1.408179 2 6 0 -1.791711 -1.020490 -0.973982 3 6 0 -2.041283 1.173402 0.828374 4 6 0 -3.135602 1.305106 -0.026690 5 1 0 -2.928159 0.149241 -2.376459 6 1 0 -3.905638 -0.732949 -1.115395 7 1 0 -3.190163 2.162228 -0.693583 8 1 0 -4.103980 0.938627 0.304501 9 6 0 2.086376 -0.785153 -1.200523 10 1 0 2.081029 -1.601461 -1.911262 11 6 0 2.085286 0.535407 -1.411339 12 1 0 2.081935 1.089903 -2.340519 13 1 0 -1.144090 1.741791 0.576217 14 1 0 -0.846641 -0.756161 -1.451641 15 6 0 -1.872138 0.064489 1.657848 16 1 0 -0.961234 -0.022163 2.245047 17 1 0 -2.746099 -0.383239 2.123510 18 6 0 -1.724102 -1.606120 0.289972 19 1 0 -0.808763 -2.090758 0.620543 20 1 0 -2.629889 -2.047689 0.697595 21 6 0 2.088569 -1.019941 0.272031 22 6 0 2.086645 1.215016 -0.083905 23 8 0 2.095586 0.224092 0.896962 24 8 0 2.078462 -2.050597 0.882431 25 8 0 2.076999 2.383694 0.178083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0546141 0.4785547 0.4263649 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.9683482397 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007148 0.000634 0.001604 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833756746 A.U. after 12 cycles NFock= 12 Conv=0.79D-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 -0.000161713 -0.001108191 -0.000191062 2 6 0.000239032 0.000101216 0.000473719 3 6 0.000621273 -0.000024027 -0.000960827 4 6 -0.000546179 0.001228660 0.000549712 5 1 0.000033985 0.000342704 -0.000086960 6 1 -0.000032345 -0.000162225 -0.000006613 7 1 -0.000095643 -0.000050460 0.000011724 8 1 0.000082026 0.000023819 0.000095992 9 6 -0.000503567 0.000866427 -0.001021290 10 1 0.000009627 0.000142822 -0.000111441 11 6 0.001716736 -0.000617300 0.000735356 12 1 -0.000066414 -0.000073131 -0.000028025 13 1 -0.000150505 0.000185319 0.000026186 14 1 -0.000324089 -0.000632277 -0.000045642 15 6 -0.000343723 0.001758153 0.000715489 16 1 0.000184827 -0.000143146 0.000034025 17 1 -0.000288655 -0.000029406 -0.000001796 18 6 0.000307145 -0.001804480 -0.000083025 19 1 -0.000081658 0.000285429 -0.000424377 20 1 0.000318753 -0.000169131 0.000113755 21 6 -0.000940628 0.000098181 -0.000471925 22 6 -0.000420415 -0.000241873 -0.000197466 23 8 -0.000092443 0.000242083 0.000191689 24 8 0.000605342 -0.000319060 0.000568552 25 8 -0.000070766 0.000099896 0.000114250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001804480 RMS 0.000537319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650206 RMS 0.000249133 Search for a saddle point. Step number 114 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01431 0.00027 0.00164 0.00278 0.00778 Eigenvalues --- 0.00966 0.01248 0.01333 0.01572 0.01729 Eigenvalues --- 0.02377 0.02818 0.02882 0.03279 0.03383 Eigenvalues --- 0.03896 0.04101 0.04310 0.04639 0.04668 Eigenvalues --- 0.05103 0.05229 0.05399 0.05459 0.05653 Eigenvalues --- 0.05842 0.06142 0.06292 0.06788 0.06917 Eigenvalues --- 0.07058 0.07429 0.07661 0.09423 0.10041 Eigenvalues --- 0.10303 0.10759 0.10879 0.13808 0.14098 Eigenvalues --- 0.15894 0.17468 0.17990 0.20638 0.21523 Eigenvalues --- 0.23868 0.25540 0.27977 0.28136 0.28210 Eigenvalues --- 0.28266 0.28571 0.28894 0.29081 0.29245 Eigenvalues --- 0.29364 0.29376 0.29398 0.30188 0.31768 Eigenvalues --- 0.32363 0.36131 0.38376 0.42465 0.42725 Eigenvalues --- 0.43942 0.70910 0.80689 4.52837 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 -0.42595 0.25977 -0.20848 -0.20425 -0.20296 D20 R9 D45 D36 D39 1 -0.20138 -0.20094 0.18370 -0.17816 0.16971 RFO step: Lambda0=1.254116654D-07 Lambda=-7.45601416D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507117 RMS(Int)= 0.00006506 Iteration 2 RMS(Cart)= 0.00007623 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63651 0.00039 0.00000 -0.00061 -0.00060 2.63591 R2 4.08600 0.00130 0.00000 0.02100 0.02099 4.10699 R3 2.05513 0.00001 0.00000 -0.00021 -0.00021 2.05492 R4 2.05389 0.00006 0.00000 -0.00010 -0.00010 2.05378 R5 7.35447 0.00047 0.00000 0.04933 0.04935 7.40382 R6 2.06247 -0.00017 0.00000 -0.00050 -0.00050 2.06197 R7 2.63555 0.00003 0.00000 -0.00022 -0.00022 2.63533 R8 2.63616 0.00032 0.00000 -0.00055 -0.00057 2.63559 R9 8.95418 -0.00006 0.00000 -0.00913 -0.00915 8.94502 R10 2.06284 0.00003 0.00000 -0.00021 -0.00021 2.06263 R11 2.63637 0.00020 0.00000 0.00062 0.00063 2.63700 R12 2.05484 0.00004 0.00000 -0.00017 -0.00017 2.05467 R13 2.05429 0.00005 0.00000 -0.00013 -0.00013 2.05416 R14 2.04539 -0.00011 0.00000 -0.00047 -0.00047 2.04493 R15 2.52710 -0.00134 0.00000 0.00083 0.00084 2.52794 R16 2.81788 -0.00001 0.00000 0.00005 0.00006 2.81793 R17 2.04480 0.00007 0.00000 0.00050 0.00050 2.04529 R18 2.81813 -0.00013 0.00000 -0.00106 -0.00104 2.81709 R19 2.05456 0.00010 0.00000 -0.00019 -0.00019 2.05437 R20 2.05373 0.00007 0.00000 -0.00009 -0.00009 2.05365 R21 4.08982 0.00165 0.00000 0.02060 0.02063 4.11045 R22 2.05450 -0.00001 0.00000 -0.00047 -0.00047 2.05403 R23 2.05415 0.00007 0.00000 -0.00005 -0.00005 2.05410 R24 2.63087 0.00013 0.00000 0.00088 0.00085 2.63172 R25 2.26369 0.00089 0.00000 0.00126 0.00126 2.26494 R26 2.63487 -0.00005 0.00000 -0.00029 -0.00031 2.63456 R27 2.26337 0.00010 0.00000 0.00039 0.00039 2.26376 A1 1.82035 -0.00009 0.00000 -0.00314 -0.00310 1.81725 A2 2.08686 0.00010 0.00000 0.00053 0.00052 2.08738 A3 2.06688 -0.00007 0.00000 0.00208 0.00205 2.06893 A4 1.79433 -0.00023 0.00000 -0.00362 -0.00365 1.79069 A5 1.58684 0.00024 0.00000 -0.00180 -0.00181 1.58503 A6 1.98897 0.00001 0.00000 0.00229 0.00228 1.99125 A7 2.44633 0.00001 0.00000 -0.00883 -0.00879 2.43754 A8 2.04330 -0.00033 0.00000 -0.00237 -0.00234 2.04097 A9 2.12321 0.00020 0.00000 0.00332 0.00327 2.12648 A10 0.44415 0.00040 0.00000 -0.00234 -0.00223 0.44192 A11 1.60064 -0.00025 0.00000 0.00366 0.00367 1.60431 A12 2.04469 0.00015 0.00000 0.00156 0.00153 2.04622 A13 1.98904 0.00027 0.00000 0.00526 0.00525 1.99429 A14 2.04205 0.00014 0.00000 0.00150 0.00150 2.04355 A15 2.13482 -0.00004 0.00000 -0.00178 -0.00185 2.13297 A16 0.71535 0.00007 0.00000 -0.00625 -0.00625 0.70911 A17 1.63927 -0.00017 0.00000 0.01045 0.01043 1.64971 A18 2.03932 -0.00004 0.00000 0.00427 0.00428 2.04360 A19 1.81944 -0.00003 0.00000 -0.00340 -0.00340 1.81604 A20 1.78720 -0.00006 0.00000 -0.00266 -0.00265 1.78454 A21 1.59145 0.00008 0.00000 -0.00257 -0.00257 1.58888 A22 2.08255 0.00001 0.00000 0.00261 0.00259 2.08514 A23 2.07171 -0.00001 0.00000 0.00038 0.00037 2.07209 A24 1.99094 0.00000 0.00000 0.00171 0.00170 1.99263 A25 1.55849 0.00013 0.00000 -0.01014 -0.01013 1.54836 A26 1.63893 0.00013 0.00000 -0.00157 -0.00158 1.63734 A27 1.50521 -0.00039 0.00000 0.01732 0.01734 1.52255 A28 2.26690 -0.00008 0.00000 0.00186 0.00183 2.26873 A29 2.12906 0.00004 0.00000 -0.00024 -0.00022 2.12883 A30 1.88722 0.00004 0.00000 -0.00160 -0.00159 1.88562 A31 1.62999 0.00018 0.00000 0.00296 0.00293 1.63292 A32 1.91155 0.00017 0.00000 -0.01395 -0.01395 1.89760 A33 1.06865 -0.00049 0.00000 0.01571 0.01573 1.08438 A34 2.26713 -0.00027 0.00000 -0.00007 -0.00010 2.26704 A35 1.88567 0.00033 0.00000 0.00143 0.00138 1.88705 A36 2.13038 -0.00006 0.00000 -0.00136 -0.00129 2.12910 A37 2.07835 -0.00003 0.00000 0.00228 0.00227 2.08062 A38 2.07684 0.00003 0.00000 -0.00007 -0.00008 2.07676 A39 1.81942 -0.00001 0.00000 -0.00169 -0.00167 1.81776 A40 1.99270 0.00005 0.00000 0.00155 0.00154 1.99424 A41 1.79520 -0.00010 0.00000 -0.00315 -0.00315 1.79205 A42 1.57861 0.00005 0.00000 -0.00221 -0.00223 1.57638 A43 1.81868 -0.00019 0.00000 -0.00476 -0.00476 1.81392 A44 2.09850 -0.00004 0.00000 -0.00068 -0.00070 2.09780 A45 2.06012 0.00005 0.00000 0.00314 0.00313 2.06325 A46 1.78187 -0.00003 0.00000 -0.00125 -0.00124 1.78062 A47 1.59036 0.00021 0.00000 -0.00076 -0.00077 1.58960 A48 1.98937 0.00002 0.00000 0.00151 0.00150 1.99087 A49 1.87821 0.00001 0.00000 0.00071 0.00073 1.87894 A50 2.26356 0.00004 0.00000 -0.00016 -0.00017 2.26339 A51 2.14140 -0.00005 0.00000 -0.00055 -0.00056 2.14084 A52 1.87791 -0.00006 0.00000 -0.00026 -0.00022 1.87770 A53 2.26447 0.00013 0.00000 0.00049 0.00047 2.26494 A54 2.14079 -0.00007 0.00000 -0.00023 -0.00025 2.14054 A55 1.89573 -0.00031 0.00000 -0.00028 -0.00030 1.89543 D1 -1.40029 0.00034 0.00000 0.00771 0.00768 -1.39261 D2 -1.64431 0.00008 0.00000 -0.00192 -0.00188 -1.64619 D3 1.08730 0.00017 0.00000 0.00517 0.00516 1.09246 D4 0.59035 0.00003 0.00000 0.00110 0.00107 0.59142 D5 0.34633 -0.00022 0.00000 -0.00854 -0.00850 0.33784 D6 3.07794 -0.00014 0.00000 -0.00145 -0.00145 3.07649 D7 -3.12851 0.00013 0.00000 0.01099 0.01096 -3.11755 D8 2.91066 -0.00013 0.00000 0.00136 0.00139 2.91205 D9 -0.64091 -0.00004 0.00000 0.00844 0.00844 -0.63248 D10 0.02290 0.00008 0.00000 0.00307 0.00309 0.02599 D11 2.20402 0.00005 0.00000 0.00325 0.00327 2.20729 D12 -2.07244 0.00007 0.00000 0.00403 0.00405 -2.06839 D13 -2.16683 0.00011 0.00000 0.00563 0.00564 -2.16120 D14 0.01428 0.00009 0.00000 0.00582 0.00582 0.02010 D15 2.02101 0.00010 0.00000 0.00660 0.00660 2.02761 D16 2.11194 0.00006 0.00000 0.00417 0.00419 2.11613 D17 -1.99013 0.00004 0.00000 0.00436 0.00437 -1.98577 D18 0.01660 0.00005 0.00000 0.00514 0.00514 0.02174 D19 -1.83251 -0.00007 0.00000 -0.00461 -0.00462 -1.83713 D20 0.43530 -0.00013 0.00000 -0.00360 -0.00358 0.43172 D21 2.31927 -0.00012 0.00000 -0.00426 -0.00421 2.31506 D22 -1.30813 0.00015 0.00000 0.02133 0.02132 -1.28682 D23 0.95968 0.00008 0.00000 0.02233 0.02235 0.98203 D24 2.84364 0.00009 0.00000 0.02167 0.02173 2.86537 D25 1.85372 -0.00001 0.00000 -0.00377 -0.00379 1.84994 D26 -2.16165 -0.00007 0.00000 -0.00276 -0.00275 -2.16440 D27 -0.27768 -0.00006 0.00000 -0.00342 -0.00338 -0.28106 D28 -1.11769 -0.00006 0.00000 -0.00438 -0.00436 -1.12205 D29 -3.09744 0.00015 0.00000 0.00111 0.00111 -3.09632 D30 0.61141 0.00010 0.00000 -0.00697 -0.00697 0.60443 D31 1.62340 -0.00015 0.00000 -0.01031 -0.01027 1.61313 D32 -0.35635 0.00006 0.00000 -0.00482 -0.00480 -0.36115 D33 -2.93069 0.00001 0.00000 -0.01290 -0.01288 -2.94357 D34 1.61362 -0.00008 0.00000 0.00184 0.00184 1.61546 D35 -0.36614 0.00013 0.00000 0.00733 0.00732 -0.35882 D36 -2.94048 0.00007 0.00000 -0.00075 -0.00077 -2.94124 D37 0.84735 -0.00016 0.00000 0.00973 0.00973 0.85709 D38 -1.13134 -0.00007 0.00000 0.01418 0.01419 -1.11716 D39 2.58218 -0.00008 0.00000 0.00477 0.00477 2.58695 D40 1.64185 0.00002 0.00000 0.00432 0.00431 1.64616 D41 -0.33685 0.00010 0.00000 0.00877 0.00877 -0.32809 D42 -2.90651 0.00010 0.00000 -0.00064 -0.00065 -2.90716 D43 -1.10219 -0.00011 0.00000 -0.00801 -0.00799 -1.11019 D44 -3.08089 -0.00003 0.00000 -0.00356 -0.00354 -3.08443 D45 0.63263 -0.00004 0.00000 -0.01297 -0.01296 0.61968 D46 -1.75432 0.00018 0.00000 -0.01006 -0.01008 -1.76440 D47 0.59573 0.00005 0.00000 -0.01454 -0.01454 0.58119 D48 2.63087 -0.00015 0.00000 -0.00810 -0.00820 2.62267 D49 2.70958 0.00024 0.00000 -0.00567 -0.00565 2.70392 D50 -1.22356 0.00011 0.00000 -0.01015 -0.01011 -1.23367 D51 0.81158 -0.00009 0.00000 -0.00370 -0.00377 0.80782 D52 0.48124 0.00014 0.00000 -0.00340 -0.00337 0.47787 D53 2.83129 0.00000 0.00000 -0.00788 -0.00782 2.82347 D54 -1.41675 -0.00020 0.00000 -0.00144 -0.00148 -1.41823 D55 3.05777 0.00002 0.00000 0.00475 0.00474 3.06252 D56 -0.65007 0.00011 0.00000 0.01241 0.01241 -0.63766 D57 1.07120 0.00017 0.00000 0.00874 0.00873 1.07993 D58 0.93413 -0.00016 0.00000 -0.00933 -0.00933 0.92480 D59 -2.77371 -0.00007 0.00000 -0.00166 -0.00166 -2.77537 D60 -1.05244 -0.00001 0.00000 -0.00534 -0.00534 -1.05779 D61 0.31315 -0.00015 0.00000 -0.00698 -0.00698 0.30618 D62 2.88850 -0.00006 0.00000 0.00069 0.00069 2.88919 D63 -1.67342 0.00000 0.00000 -0.00299 -0.00299 -1.67641 D64 0.46269 0.00008 0.00000 0.00049 0.00049 0.46319 D65 -1.61552 -0.00019 0.00000 0.01725 0.01726 -1.59826 D66 1.52394 -0.00042 0.00000 0.01796 0.01797 1.54191 D67 2.07445 0.00035 0.00000 -0.01389 -0.01391 2.06054 D68 -0.00377 0.00008 0.00000 0.00286 0.00286 -0.00090 D69 3.13570 -0.00015 0.00000 0.00357 0.00357 3.13926 D70 -1.06131 0.00045 0.00000 -0.01716 -0.01717 -1.07848 D71 -3.13952 0.00017 0.00000 -0.00041 -0.00040 -3.13992 D72 -0.00006 -0.00005 0.00000 0.00030 0.00030 0.00025 D73 -1.62630 0.00003 0.00000 -0.00435 -0.00433 -1.63063 D74 1.50793 -0.00001 0.00000 -0.00348 -0.00346 1.50447 D75 -3.14151 0.00013 0.00000 -0.00327 -0.00327 3.13841 D76 -0.00728 0.00009 0.00000 -0.00240 -0.00240 -0.00968 D77 -0.00520 0.00004 0.00000 -0.00031 -0.00031 -0.00551 D78 3.12903 0.00000 0.00000 0.00057 0.00056 3.12959 D79 1.46800 -0.00012 0.00000 0.00860 0.00857 1.47657 D80 -1.66880 -0.00002 0.00000 0.00855 0.00852 -1.66027 D81 0.00528 0.00004 0.00000 -0.00020 -0.00020 0.00509 D82 -3.13151 0.00015 0.00000 -0.00025 -0.00024 -3.13175 D83 -3.13824 -0.00016 0.00000 0.00044 0.00044 -3.13779 D84 0.00815 -0.00006 0.00000 0.00039 0.00040 0.00855 D85 0.04066 -0.00015 0.00000 -0.00315 -0.00315 0.03751 D86 2.23689 -0.00030 0.00000 -0.00663 -0.00662 2.23027 D87 -2.04210 -0.00023 0.00000 -0.00542 -0.00541 -2.04752 D88 -2.13945 -0.00006 0.00000 -0.00348 -0.00348 -2.14293 D89 0.05677 -0.00021 0.00000 -0.00695 -0.00695 0.04982 D90 2.06097 -0.00014 0.00000 -0.00574 -0.00574 2.05522 D91 2.13747 -0.00011 0.00000 -0.00415 -0.00415 2.13333 D92 -1.94949 -0.00026 0.00000 -0.00762 -0.00762 -1.95711 D93 0.05471 -0.00019 0.00000 -0.00641 -0.00641 0.04830 D94 0.00852 -0.00001 0.00000 0.00018 0.00019 0.00871 D95 -3.12634 0.00002 0.00000 -0.00062 -0.00061 -3.12695 D96 -0.00856 -0.00001 0.00000 0.00001 0.00000 -0.00856 D97 3.12866 -0.00011 0.00000 0.00006 0.00004 3.12870 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.061651 0.001800 NO RMS Displacement 0.015076 0.001200 NO Predicted change in Energy=-3.771451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.810268 -1.305582 0.359863 2 6 0 -0.425732 -1.338985 0.193750 3 6 0 -0.973143 1.361099 0.932943 4 6 0 -2.224295 0.745033 0.948848 5 1 0 -2.458143 -1.439916 -0.503093 6 1 0 -2.230497 -1.674497 1.291784 7 1 0 -2.977657 1.045367 0.224673 8 1 0 -2.629871 0.410685 1.900328 9 6 0 2.289953 -0.341919 -2.448430 10 1 0 2.402442 -1.390171 -2.692389 11 6 0 1.522210 0.595189 -3.015807 12 1 0 0.837317 0.519620 -3.850452 13 1 0 -0.688416 1.884389 0.018360 14 1 0 -0.044862 -1.175308 -0.815580 15 6 0 0.057245 0.974535 1.790923 16 1 0 1.035672 1.436858 1.687083 17 1 0 -0.187901 0.671130 2.805249 18 6 0 0.448353 -1.096444 1.252968 19 1 0 1.522147 -1.087713 1.084603 20 1 0 0.157991 -1.430616 2.245718 21 6 0 3.042409 0.293363 -1.328669 22 6 0 1.743463 1.878065 -2.289460 23 8 0 2.678073 1.636746 -1.283518 24 8 0 3.825501 -0.190592 -0.561147 25 8 0 1.249784 2.954833 -2.468037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394864 0.000000 3 C 2.853136 2.852458 0.000000 4 C 2.173326 2.854493 1.394694 0.000000 5 H 1.087419 2.150923 3.480389 2.633784 0.000000 6 H 1.086816 2.139024 3.305231 2.443720 1.824399 7 H 2.628314 3.492622 2.149282 1.087283 2.641243 8 H 2.447521 3.291197 2.140997 1.087012 3.038198 9 C 5.062308 3.917934 4.998174 5.753381 5.247319 10 H 5.202914 4.041162 5.666312 6.262938 5.331114 11 C 5.110136 4.223360 4.733501 5.456853 5.128216 12 H 5.297907 4.626584 5.183311 5.697153 5.089661 13 H 3.398690 3.238812 1.091496 2.126702 3.801953 14 H 2.124922 1.091146 3.217514 3.398653 2.447773 15 C 3.276350 2.852473 1.395443 2.442782 4.173638 16 H 4.169156 3.474342 2.147045 3.413356 5.027866 17 H 3.538274 3.304096 2.144340 2.756554 4.533833 18 C 2.437774 1.394559 2.857024 3.259843 3.413128 19 H 3.417265 2.156615 3.499450 4.172914 4.299713 20 H 2.728759 2.135345 3.285805 3.477155 3.794760 21 C 5.381100 4.124357 4.730709 5.755802 5.825968 22 C 5.457428 4.606643 4.246302 5.245331 5.643899 23 O 5.612770 4.546526 4.280193 5.460020 6.037849 24 O 5.818363 4.467848 5.259946 6.305197 6.406900 25 O 5.959201 5.322532 4.364408 5.350471 6.076475 6 7 8 9 10 6 H 0.000000 7 H 3.015731 0.000000 8 H 2.208577 1.825266 0.000000 9 C 6.016597 6.067764 6.609295 0.000000 10 H 6.117074 6.586848 7.047007 1.082129 0.000000 11 C 6.147327 5.563468 6.437562 1.337728 2.195692 12 H 6.377164 5.606878 6.716005 2.195010 2.727276 13 H 4.082314 2.446865 3.079424 4.462307 5.255883 14 H 3.076877 3.822932 4.071094 2.968518 3.091581 15 C 3.535573 3.415961 2.747815 4.968919 5.584968 16 H 4.528206 4.289373 3.812441 4.673300 5.388871 17 H 3.459009 3.818661 2.617238 5.896370 6.417388 18 C 2.740783 4.169208 3.487976 4.202517 4.412548 19 H 3.803889 5.053489 4.488859 3.691620 3.889996 20 H 2.583475 4.477433 3.358848 5.269302 5.424398 21 C 6.208283 6.262554 6.528012 1.491186 2.259109 22 C 6.421711 5.413246 6.231659 2.291779 3.358270 23 O 6.456823 5.883167 6.309863 2.328684 3.350092 24 O 6.504648 6.959028 6.934855 2.437754 2.829537 25 O 6.905021 5.363582 6.372364 3.457009 4.500891 11 12 13 14 15 11 C 0.000000 12 H 1.082322 0.000000 13 H 3.969266 4.377004 0.000000 14 H 3.229764 3.586290 3.235949 0.000000 15 C 5.039314 5.713193 2.127399 3.380253 0.000000 16 H 4.802322 5.616490 2.440779 3.775485 1.087127 17 H 6.067532 6.735903 3.080466 4.066964 1.086742 18 C 4.715637 5.367295 3.420800 2.127997 2.175159 19 H 4.432327 5.235197 3.854459 2.464525 2.626346 20 H 5.800743 6.436473 4.082497 3.078615 2.449845 21 C 2.290969 3.357531 4.273746 3.457093 4.371162 22 C 1.490740 2.259020 3.352627 3.833213 4.506576 23 O 2.328451 3.350448 3.617936 3.942206 4.093831 24 O 3.456582 4.500353 5.001682 4.001764 4.592331 25 O 2.437661 2.830453 3.329361 4.633011 4.845872 16 17 18 19 20 16 H 0.000000 17 H 1.825861 0.000000 18 C 2.636479 2.436948 0.000000 19 H 2.640663 2.996400 1.086948 0.000000 20 H 3.050378 2.202283 1.086983 1.823921 0.000000 21 C 3.798597 5.259933 3.914785 3.168983 4.905936 22 C 4.063068 5.580584 4.803521 4.497680 5.833432 23 O 3.400280 5.085689 4.344622 3.790361 5.311781 24 O 3.935261 5.308727 3.939125 2.969640 4.781921 25 O 4.428895 5.923664 5.558869 5.388656 6.530211 21 22 23 24 25 21 C 0.000000 22 C 2.263109 0.000000 23 O 1.392644 1.394148 0.000000 24 O 1.198556 3.406066 2.275428 0.000000 25 O 3.405156 1.197931 2.276060 4.490462 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958609 -0.341395 -1.404926 2 6 0 -1.823830 -1.025969 -0.969859 3 6 0 -2.040899 1.176297 0.829980 4 6 0 -3.139128 1.321550 -0.017349 5 1 0 -2.947853 0.156421 -2.371643 6 1 0 -3.935493 -0.714602 -1.108980 7 1 0 -3.188519 2.176553 -0.687211 8 1 0 -4.108708 0.962234 0.317915 9 6 0 2.079888 -0.788943 -1.204398 10 1 0 2.062543 -1.606191 -1.913486 11 6 0 2.076307 0.532109 -1.414941 12 1 0 2.055960 1.086875 -2.344049 13 1 0 -1.139450 1.736757 0.575739 14 1 0 -0.878278 -0.771912 -1.451508 15 6 0 -1.886158 0.068067 1.663732 16 1 0 -0.975851 -0.032175 2.249512 17 1 0 -2.766309 -0.368722 2.128013 18 6 0 -1.759101 -1.615491 0.292308 19 1 0 -0.846408 -2.106288 0.620280 20 1 0 -2.667378 -2.046819 0.705250 21 6 0 2.110320 -1.021742 0.268190 22 6 0 2.104589 1.212981 -0.089076 23 8 0 2.131335 0.223071 0.892255 24 8 0 2.111337 -2.052238 0.880246 25 8 0 2.101762 2.382052 0.172274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0517476 0.4724119 0.4210942 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 750.8611293483 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000201 -0.001659 0.001187 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833801961 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 -0.000010465 -0.000813171 -0.000036283 2 6 -0.000151699 -0.000072419 0.000699521 3 6 0.000457273 -0.000198778 -0.000034656 4 6 -0.000185199 0.001029169 0.000300761 5 1 0.000019733 0.000196299 -0.000037729 6 1 -0.000076904 -0.000093799 -0.000006799 7 1 -0.000065938 0.000005643 0.000016885 8 1 0.000055593 -0.000033202 0.000046033 9 6 -0.000598509 0.001825927 -0.000941019 10 1 -0.000139779 -0.000011276 -0.000153869 11 6 0.001488316 -0.001237365 0.000295406 12 1 0.000059476 -0.000130585 0.000081145 13 1 0.000070231 0.000013891 0.000016337 14 1 0.000030970 -0.000467431 -0.000120206 15 6 -0.000489767 0.001577303 0.000003079 16 1 0.000157606 -0.000053861 0.000047248 17 1 -0.000253758 -0.000060493 -0.000055063 18 6 -0.000013115 -0.001303317 -0.000414778 19 1 0.000141340 0.000292329 -0.000419578 20 1 0.000240760 -0.000106302 0.000067386 21 6 -0.000059049 -0.000239121 0.000436891 22 6 -0.000357655 0.000084806 0.000137339 23 8 -0.000066587 -0.000110294 0.000178920 24 8 -0.000249975 0.000112519 -0.000163942 25 8 -0.000002898 -0.000206473 0.000056971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825927 RMS 0.000476907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001815471 RMS 0.000240753 Search for a saddle point. Step number 115 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01434 0.00059 0.00169 0.00405 0.00776 Eigenvalues --- 0.00967 0.01253 0.01338 0.01564 0.01730 Eigenvalues --- 0.02372 0.02821 0.02882 0.03270 0.03379 Eigenvalues --- 0.03889 0.04096 0.04309 0.04590 0.04652 Eigenvalues --- 0.05105 0.05226 0.05403 0.05454 0.05651 Eigenvalues --- 0.05848 0.06140 0.06291 0.06774 0.06921 Eigenvalues --- 0.07053 0.07396 0.07650 0.09419 0.10050 Eigenvalues --- 0.10301 0.10752 0.10875 0.13798 0.14113 Eigenvalues --- 0.15910 0.17457 0.17970 0.20623 0.21525 Eigenvalues --- 0.23865 0.25542 0.27922 0.28108 0.28187 Eigenvalues --- 0.28261 0.28570 0.28894 0.29081 0.29246 Eigenvalues --- 0.29365 0.29376 0.29397 0.30135 0.31754 Eigenvalues --- 0.32353 0.36123 0.38363 0.42465 0.42724 Eigenvalues --- 0.43951 0.70915 0.80690 4.52774 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D33 D21 1 -0.41267 0.27272 -0.22482 -0.21895 -0.20318 D19 D20 D36 D45 D39 1 -0.20197 -0.20020 -0.17798 0.17539 0.17477 RFO step: Lambda0=1.323233851D-06 Lambda=-6.57976923D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01827313 RMS(Int)= 0.00011304 Iteration 2 RMS(Cart)= 0.00012625 RMS(Int)= 0.00004048 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 0.00020 0.00000 -0.00305 -0.00304 2.63287 R2 4.10699 0.00099 0.00000 0.02630 0.02630 4.13329 R3 2.05492 -0.00001 0.00000 -0.00027 -0.00027 2.05466 R4 2.05378 0.00006 0.00000 -0.00011 -0.00011 2.05367 R5 7.40382 0.00027 0.00000 -0.03273 -0.03273 7.37110 R6 2.06197 0.00005 0.00000 0.00048 0.00048 2.06245 R7 2.63533 -0.00031 0.00000 -0.00002 -0.00002 2.63531 R8 2.63559 0.00006 0.00000 -0.00245 -0.00246 2.63313 R9 8.94502 -0.00009 0.00000 -0.10816 -0.10817 8.83685 R10 2.06263 0.00001 0.00000 -0.00004 -0.00004 2.06259 R11 2.63700 -0.00048 0.00000 -0.00102 -0.00101 2.63599 R12 2.05467 0.00004 0.00000 -0.00007 -0.00007 2.05460 R13 2.05416 0.00003 0.00000 -0.00028 -0.00028 2.05388 R14 2.04493 0.00003 0.00000 0.00038 0.00038 2.04530 R15 2.52794 -0.00182 0.00000 0.00164 0.00165 2.52959 R16 2.81793 0.00002 0.00000 -0.00081 -0.00080 2.81713 R17 2.04529 -0.00009 0.00000 -0.00066 -0.00066 2.04463 R18 2.81709 0.00002 0.00000 -0.00019 -0.00017 2.81692 R19 2.05437 0.00011 0.00000 -0.00018 -0.00018 2.05419 R20 2.05365 0.00002 0.00000 -0.00007 -0.00007 2.05358 R21 4.11045 0.00122 0.00000 0.01912 0.01913 4.12958 R22 2.05403 0.00021 0.00000 0.00039 0.00039 2.05442 R23 2.05410 0.00003 0.00000 0.00002 0.00002 2.05412 R24 2.63172 -0.00019 0.00000 -0.00014 -0.00017 2.63155 R25 2.26494 -0.00031 0.00000 -0.00015 -0.00015 2.26479 R26 2.63456 -0.00004 0.00000 0.00029 0.00027 2.63483 R27 2.26376 -0.00019 0.00000 -0.00017 -0.00017 2.26359 A1 1.81725 -0.00020 0.00000 -0.00692 -0.00689 1.81036 A2 2.08738 0.00005 0.00000 0.00202 0.00197 2.08935 A3 2.06893 0.00003 0.00000 0.00428 0.00422 2.07315 A4 1.79069 -0.00009 0.00000 -0.00555 -0.00557 1.78511 A5 1.58503 0.00021 0.00000 -0.00245 -0.00242 1.58261 A6 1.99125 -0.00003 0.00000 0.00204 0.00200 1.99325 A7 2.43754 0.00015 0.00000 -0.01056 -0.01047 2.42707 A8 2.04097 -0.00012 0.00000 0.00019 0.00023 2.04120 A9 2.12648 0.00028 0.00000 0.00628 0.00623 2.13271 A10 0.44192 0.00031 0.00000 -0.00503 -0.00479 0.43712 A11 1.60431 -0.00047 0.00000 0.00193 0.00190 1.60621 A12 2.04622 -0.00016 0.00000 -0.00319 -0.00326 2.04296 A13 1.99429 0.00026 0.00000 0.00345 0.00335 1.99765 A14 2.04355 0.00013 0.00000 0.00262 0.00255 2.04610 A15 2.13297 0.00016 0.00000 0.00032 0.00023 2.13320 A16 0.70911 0.00005 0.00000 -0.01292 -0.01285 0.69626 A17 1.64971 -0.00035 0.00000 0.01603 0.01600 1.66570 A18 2.04360 -0.00027 0.00000 0.00120 0.00128 2.04487 A19 1.81604 0.00003 0.00000 -0.00325 -0.00326 1.81278 A20 1.78454 -0.00006 0.00000 -0.00207 -0.00207 1.78248 A21 1.58888 0.00004 0.00000 -0.00651 -0.00649 1.58239 A22 2.08514 0.00001 0.00000 0.00265 0.00262 2.08776 A23 2.07209 -0.00002 0.00000 0.00140 0.00139 2.07347 A24 1.99263 0.00001 0.00000 0.00223 0.00220 1.99483 A25 1.54836 0.00012 0.00000 -0.00779 -0.00774 1.54063 A26 1.63734 0.00015 0.00000 0.00650 0.00648 1.64383 A27 1.52255 -0.00050 0.00000 0.00469 0.00464 1.52719 A28 2.26873 -0.00023 0.00000 -0.00159 -0.00158 2.26715 A29 2.12883 -0.00004 0.00000 0.00102 0.00101 2.12985 A30 1.88562 0.00026 0.00000 0.00057 0.00057 1.88619 A31 1.63292 0.00008 0.00000 0.00469 0.00465 1.63757 A32 1.89760 0.00027 0.00000 -0.01263 -0.01267 1.88493 A33 1.08438 -0.00059 0.00000 0.00584 0.00592 1.09030 A34 2.26704 -0.00021 0.00000 -0.00008 -0.00007 2.26697 A35 1.88705 0.00015 0.00000 -0.00107 -0.00109 1.88596 A36 2.12910 0.00007 0.00000 0.00113 0.00114 2.13024 A37 2.08062 -0.00004 0.00000 0.00274 0.00273 2.08336 A38 2.07676 0.00003 0.00000 -0.00106 -0.00107 2.07569 A39 1.81776 -0.00006 0.00000 -0.00309 -0.00309 1.81467 A40 1.99424 0.00005 0.00000 0.00185 0.00184 1.99608 A41 1.79205 -0.00001 0.00000 -0.00280 -0.00280 1.78924 A42 1.57638 0.00002 0.00000 -0.00075 -0.00074 1.57563 A43 1.81392 -0.00010 0.00000 -0.00454 -0.00456 1.80937 A44 2.09780 -0.00004 0.00000 -0.00206 -0.00207 2.09572 A45 2.06325 0.00003 0.00000 0.00408 0.00408 2.06734 A46 1.78062 -0.00005 0.00000 -0.00142 -0.00145 1.77917 A47 1.58960 0.00012 0.00000 0.00123 0.00126 1.59086 A48 1.99087 0.00004 0.00000 0.00092 0.00091 1.99179 A49 1.87894 -0.00005 0.00000 -0.00001 0.00001 1.87895 A50 2.26339 0.00002 0.00000 0.00007 0.00006 2.26345 A51 2.14084 0.00003 0.00000 -0.00007 -0.00008 2.14076 A52 1.87770 -0.00002 0.00000 0.00056 0.00058 1.87828 A53 2.26494 -0.00003 0.00000 -0.00074 -0.00075 2.26418 A54 2.14054 0.00005 0.00000 0.00017 0.00016 2.14070 A55 1.89543 -0.00033 0.00000 -0.00008 -0.00009 1.89534 D1 -1.39261 0.00031 0.00000 0.01408 0.01403 -1.37858 D2 -1.64619 0.00008 0.00000 0.00182 0.00191 -1.64428 D3 1.09246 0.00006 0.00000 0.01009 0.01008 1.10254 D4 0.59142 0.00008 0.00000 0.00307 0.00301 0.59443 D5 0.33784 -0.00015 0.00000 -0.00919 -0.00911 0.32872 D6 3.07649 -0.00018 0.00000 -0.00093 -0.00094 3.07554 D7 -3.11755 0.00018 0.00000 0.01961 0.01957 -3.09798 D8 2.91205 -0.00005 0.00000 0.00736 0.00745 2.91950 D9 -0.63248 -0.00008 0.00000 0.01562 0.01562 -0.61686 D10 0.02599 -0.00002 0.00000 -0.00523 -0.00518 0.02081 D11 2.20729 -0.00002 0.00000 -0.00463 -0.00462 2.20267 D12 -2.06839 -0.00001 0.00000 -0.00421 -0.00419 -2.07257 D13 -2.16120 0.00006 0.00000 -0.00178 -0.00176 -2.16296 D14 0.02010 0.00005 0.00000 -0.00119 -0.00120 0.01890 D15 2.02761 0.00006 0.00000 -0.00076 -0.00077 2.02684 D16 2.11613 0.00004 0.00000 -0.00260 -0.00257 2.11355 D17 -1.98577 0.00004 0.00000 -0.00201 -0.00201 -1.98777 D18 0.02174 0.00004 0.00000 -0.00158 -0.00158 0.02017 D19 -1.83713 -0.00001 0.00000 0.01651 0.01650 -1.82062 D20 0.43172 -0.00023 0.00000 0.01456 0.01454 0.44626 D21 2.31506 0.00001 0.00000 0.01520 0.01522 2.33028 D22 -1.28682 0.00016 0.00000 0.05199 0.05206 -1.23476 D23 0.98203 -0.00005 0.00000 0.05004 0.05010 1.03213 D24 2.86537 0.00018 0.00000 0.05068 0.05077 2.91614 D25 1.84994 0.00007 0.00000 0.01733 0.01728 1.86722 D26 -2.16440 -0.00014 0.00000 0.01538 0.01532 -2.14909 D27 -0.28106 0.00009 0.00000 0.01602 0.01599 -0.26507 D28 -1.12205 -0.00001 0.00000 -0.00288 -0.00289 -1.12494 D29 -3.09632 0.00014 0.00000 0.00335 0.00335 -3.09297 D30 0.60443 0.00008 0.00000 -0.00270 -0.00270 0.60174 D31 1.61313 -0.00008 0.00000 -0.01049 -0.01045 1.60268 D32 -0.36115 0.00008 0.00000 -0.00426 -0.00421 -0.36535 D33 -2.94357 0.00001 0.00000 -0.01031 -0.01025 -2.95383 D34 1.61546 -0.00003 0.00000 0.00616 0.00605 1.62151 D35 -0.35882 0.00013 0.00000 0.01238 0.01230 -0.34652 D36 -2.94124 0.00006 0.00000 0.00634 0.00625 -2.93500 D37 0.85709 -0.00018 0.00000 0.02062 0.02057 0.87766 D38 -1.11716 -0.00013 0.00000 0.02420 0.02419 -1.09297 D39 2.58695 -0.00012 0.00000 0.01141 0.01138 2.59834 D40 1.64616 -0.00004 0.00000 0.00729 0.00727 1.65343 D41 -0.32809 0.00001 0.00000 0.01087 0.01089 -0.31720 D42 -2.90716 0.00002 0.00000 -0.00191 -0.00191 -2.90908 D43 -1.11019 -0.00004 0.00000 -0.00509 -0.00510 -1.11529 D44 -3.08443 0.00001 0.00000 -0.00151 -0.00149 -3.08592 D45 0.61968 0.00002 0.00000 -0.01430 -0.01429 0.60539 D46 -1.76440 0.00007 0.00000 0.00187 0.00184 -1.76256 D47 0.58119 -0.00002 0.00000 -0.00100 -0.00103 0.58016 D48 2.62267 -0.00012 0.00000 0.00626 0.00619 2.62887 D49 2.70392 0.00014 0.00000 0.00384 0.00381 2.70773 D50 -1.23367 0.00006 0.00000 0.00097 0.00094 -1.23273 D51 0.80782 -0.00004 0.00000 0.00822 0.00816 0.81598 D52 0.47787 0.00015 0.00000 0.01407 0.01413 0.49200 D53 2.82347 0.00007 0.00000 0.01120 0.01126 2.83472 D54 -1.41823 -0.00004 0.00000 0.01846 0.01848 -1.39975 D55 3.06252 0.00001 0.00000 0.00910 0.00908 3.07160 D56 -0.63766 0.00009 0.00000 0.01651 0.01650 -0.62116 D57 1.07993 0.00008 0.00000 0.01341 0.01342 1.09334 D58 0.92480 -0.00013 0.00000 -0.00826 -0.00828 0.91653 D59 -2.77537 -0.00005 0.00000 -0.00085 -0.00086 -2.77623 D60 -1.05779 -0.00005 0.00000 -0.00394 -0.00394 -1.06173 D61 0.30618 -0.00007 0.00000 -0.00358 -0.00355 0.30263 D62 2.88919 0.00001 0.00000 0.00384 0.00387 2.89306 D63 -1.67641 0.00000 0.00000 0.00074 0.00078 -1.67563 D64 0.46319 0.00012 0.00000 -0.00227 -0.00239 0.46080 D65 -1.59826 -0.00023 0.00000 0.01089 0.01084 -1.58742 D66 1.54191 -0.00049 0.00000 0.00560 0.00554 1.54745 D67 2.06054 0.00038 0.00000 -0.00714 -0.00720 2.05334 D68 -0.00090 0.00003 0.00000 0.00602 0.00602 0.00512 D69 3.13926 -0.00023 0.00000 0.00073 0.00073 3.13999 D70 -1.07848 0.00058 0.00000 -0.00935 -0.00941 -1.08789 D71 -3.13992 0.00023 0.00000 0.00381 0.00381 -3.13611 D72 0.00025 -0.00003 0.00000 -0.00148 -0.00148 -0.00123 D73 -1.63063 0.00004 0.00000 -0.00834 -0.00831 -1.63894 D74 1.50447 -0.00006 0.00000 -0.00979 -0.00977 1.49470 D75 3.13841 0.00020 0.00000 -0.00199 -0.00200 3.13641 D76 -0.00968 0.00011 0.00000 -0.00345 -0.00346 -0.01314 D77 -0.00551 0.00003 0.00000 0.00000 0.00000 -0.00551 D78 3.12959 -0.00007 0.00000 -0.00146 -0.00146 3.12813 D79 1.47657 -0.00018 0.00000 0.01091 0.01088 1.48745 D80 -1.66027 -0.00005 0.00000 0.01264 0.01262 -1.64765 D81 0.00509 0.00003 0.00000 0.00248 0.00249 0.00758 D82 -3.13175 0.00016 0.00000 0.00422 0.00423 -3.12752 D83 -3.13779 -0.00021 0.00000 -0.00230 -0.00231 -3.14010 D84 0.00855 -0.00008 0.00000 -0.00056 -0.00056 0.00799 D85 0.03751 -0.00014 0.00000 -0.01177 -0.01177 0.02574 D86 2.23027 -0.00025 0.00000 -0.01673 -0.01673 2.21353 D87 -2.04752 -0.00018 0.00000 -0.01566 -0.01566 -2.06318 D88 -2.14293 -0.00006 0.00000 -0.01217 -0.01217 -2.15510 D89 0.04982 -0.00018 0.00000 -0.01713 -0.01713 0.03269 D90 2.05522 -0.00011 0.00000 -0.01605 -0.01606 2.03917 D91 2.13333 -0.00011 0.00000 -0.01357 -0.01357 2.11976 D92 -1.95711 -0.00023 0.00000 -0.01853 -0.01853 -1.97564 D93 0.04830 -0.00016 0.00000 -0.01746 -0.01746 0.03084 D94 0.00871 -0.00001 0.00000 0.00158 0.00159 0.01030 D95 -3.12695 0.00008 0.00000 0.00292 0.00293 -3.12402 D96 -0.00856 -0.00001 0.00000 -0.00246 -0.00247 -0.01103 D97 3.12870 -0.00013 0.00000 -0.00405 -0.00406 3.12463 Item Value Threshold Converged? Maximum Force 0.001815 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.070295 0.001800 NO RMS Displacement 0.018294 0.001200 NO Predicted change in Energy=-3.318161D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.801644 -1.321129 0.362991 2 6 0 -0.417902 -1.350484 0.203117 3 6 0 -0.961376 1.359293 0.906581 4 6 0 -2.215464 0.752226 0.923339 5 1 0 -2.446997 -1.460406 -0.500892 6 1 0 -2.227837 -1.672663 1.298845 7 1 0 -2.962849 1.042505 0.188994 8 1 0 -2.626719 0.426209 1.875105 9 6 0 2.264892 -0.337575 -2.441015 10 1 0 2.365244 -1.385495 -2.692467 11 6 0 1.500383 0.609649 -2.997928 12 1 0 0.804879 0.543127 -3.824071 13 1 0 -0.667802 1.873930 -0.010087 14 1 0 -0.033272 -1.197799 -0.806784 15 6 0 0.058813 0.983103 1.780344 16 1 0 1.039575 1.441808 1.683763 17 1 0 -0.199501 0.686176 2.793280 18 6 0 0.457587 -1.101438 1.259646 19 1 0 1.530783 -1.088646 1.086468 20 1 0 0.172338 -1.427862 2.256459 21 6 0 3.034057 0.285205 -1.326163 22 6 0 1.740263 1.886216 -2.266584 23 8 0 2.683603 1.631848 -1.271871 24 8 0 3.818517 -0.209984 -0.567380 25 8 0 1.252201 2.967355 -2.433179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.861154 2.851862 0.000000 4 C 2.187245 2.858556 1.393394 0.000000 5 H 1.087278 2.150568 3.484071 2.641549 0.000000 6 H 1.086756 2.140160 3.309162 2.453823 1.825415 7 H 2.639212 3.493330 2.149692 1.087247 2.647000 8 H 2.453656 3.291057 2.140573 1.086866 3.039240 9 C 5.036521 3.900616 4.949199 5.707902 5.217924 10 H 5.167487 4.016408 5.617242 6.215045 5.288315 11 C 5.091862 4.215285 4.676260 5.404089 5.109023 12 H 5.272656 4.615105 5.115159 5.630639 5.062841 13 H 3.410746 3.241104 1.091474 2.127149 3.811066 14 H 2.123847 1.091400 3.214921 3.399689 2.447162 15 C 3.283241 2.856664 1.394908 2.441332 4.177781 16 H 4.177413 3.480438 2.148169 3.413071 5.035052 17 H 3.535879 3.302216 2.143170 2.750482 4.528866 18 C 2.440569 1.394546 2.862396 3.270226 3.415401 19 H 3.417972 2.155513 3.497946 4.177295 4.298913 20 H 2.737374 2.137893 3.297835 3.497370 3.803284 21 C 5.368198 4.114632 4.701308 5.730257 5.811212 22 C 5.454066 4.607963 4.200652 5.206661 5.643642 23 O 5.613402 4.548541 4.255093 5.439995 6.039826 24 O 5.804002 4.454397 5.242383 6.289438 6.389417 25 O 5.961177 5.327574 4.317382 5.310152 6.084642 6 7 8 9 10 6 H 0.000000 7 H 3.023930 0.000000 8 H 2.212791 1.826410 0.000000 9 C 5.996135 6.012558 6.568114 0.000000 10 H 6.091751 6.525839 7.004619 1.082328 0.000000 11 C 6.129504 5.501297 6.388511 1.338604 2.195880 12 H 6.352272 5.527191 6.653581 2.195476 2.726691 13 H 4.089662 2.449111 3.080130 4.404641 5.197921 14 H 3.078195 3.820073 4.068894 2.948263 3.056780 15 C 3.537471 3.415606 2.744302 4.942757 5.562007 16 H 4.530350 4.291057 3.809169 4.656329 5.376098 17 H 3.451319 3.813839 2.608068 5.875300 6.400247 18 C 2.745785 4.176382 3.496490 4.188644 4.397618 19 H 3.809646 5.053711 4.494615 3.680511 3.881339 20 H 2.595726 4.495167 3.379014 5.256784 5.413179 21 C 6.197697 6.231540 6.504797 1.490760 2.259500 22 C 6.412778 5.372241 6.193202 2.291486 3.357986 23 O 6.453729 5.862071 6.289400 2.328270 3.350194 24 O 6.494661 6.937417 6.921817 2.437322 2.830164 25 O 6.896988 5.324236 6.329673 3.456613 4.500378 11 12 13 14 15 11 C 0.000000 12 H 1.081971 0.000000 13 H 3.902131 4.299570 0.000000 14 H 3.228014 3.582923 3.236182 0.000000 15 C 5.004945 5.670949 2.127718 3.384973 0.000000 16 H 4.777349 5.585602 2.443561 3.784356 1.087029 17 H 6.036021 6.694668 3.080411 4.066628 1.086707 18 C 4.705548 5.354380 3.425133 2.126115 2.185282 19 H 4.423507 5.225228 3.848774 2.458167 2.634445 20 H 5.789969 6.423220 4.092053 3.078744 2.460147 21 C 2.291772 3.357872 4.237908 3.446384 4.357697 22 C 1.490647 2.259335 3.300107 3.845464 4.474429 23 O 2.328986 3.350916 3.589237 3.950268 4.077550 24 O 3.457327 4.500580 4.977985 3.983638 4.590277 25 O 2.437071 2.830470 3.279233 4.652538 4.807828 16 17 18 19 20 16 H 0.000000 17 H 1.826833 0.000000 18 C 2.643234 2.445273 0.000000 19 H 2.645987 3.009499 1.087154 0.000000 20 H 3.052063 2.212599 1.086994 1.824642 0.000000 21 C 3.791483 5.252284 3.904790 3.157228 4.894815 22 C 4.036546 5.550226 4.796419 4.487387 5.822321 23 O 3.387435 5.072676 4.339882 3.780456 5.302583 24 O 3.939363 5.314284 3.927922 2.956516 4.769897 25 O 4.395648 5.884479 5.551887 5.377422 6.517419 21 22 23 24 25 21 C 0.000000 22 C 2.263080 0.000000 23 O 1.392555 1.394291 0.000000 24 O 1.198474 3.405949 2.275232 0.000000 25 O 3.405059 1.197840 2.276210 4.490286 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.962421 -0.368739 -1.391288 2 6 0 -1.830458 -1.048577 -0.946717 3 6 0 -2.007486 1.192675 0.807867 4 6 0 -3.109871 1.338347 -0.031820 5 1 0 -2.953879 0.112230 -2.366362 6 1 0 -3.941326 -0.720434 -1.076495 7 1 0 -3.152364 2.177182 -0.722224 8 1 0 -4.081029 0.994697 0.314638 9 6 0 2.052917 -0.792536 -1.208724 10 1 0 2.026138 -1.609603 -1.918032 11 6 0 2.049564 0.529139 -1.420916 12 1 0 2.015064 1.082639 -2.349953 13 1 0 -1.100264 1.737262 0.540115 14 1 0 -0.886143 -0.812991 -1.440601 15 6 0 -1.865931 0.103104 1.667265 16 1 0 -0.956687 0.001794 2.254329 17 1 0 -2.752286 -0.313786 2.137913 18 6 0 -1.756784 -1.617434 0.324398 19 1 0 -0.840097 -2.101062 0.652564 20 1 0 -2.660757 -2.039393 0.756067 21 6 0 2.102233 -1.024461 0.263059 22 6 0 2.094817 1.210001 -0.095621 23 8 0 2.134345 0.220587 0.885982 24 8 0 2.107614 -2.054465 0.875762 25 8 0 2.093561 2.379171 0.164883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0496881 0.4770068 0.4237208 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 751.6966589470 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004486 -0.001910 0.000933 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833843789 A.U. after 12 cycles NFock= 12 Conv=0.51D-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 -0.000232139 -0.000546528 -0.000039483 2 6 0.000422219 -0.000550913 0.000367741 3 6 0.000292114 0.000389210 0.000092632 4 6 -0.000389064 0.000884337 0.000163433 5 1 0.000066335 0.000029830 -0.000038383 6 1 0.000028263 -0.000087980 0.000014273 7 1 -0.000027804 0.000031178 0.000066084 8 1 0.000024232 -0.000005789 0.000038586 9 6 -0.001117721 0.002180605 -0.001846722 10 1 -0.000145139 0.000086615 0.000018253 11 6 0.002219804 -0.001970637 0.001275344 12 1 0.000012651 -0.000072232 -0.000171668 13 1 -0.000008687 -0.000057714 0.000003980 14 1 -0.000254209 -0.000384439 -0.000025556 15 6 -0.000148598 0.000738918 0.000000937 16 1 0.000131283 -0.000060603 -0.000000571 17 1 -0.000133733 -0.000070203 -0.000027670 18 6 0.000064781 -0.000649705 -0.000243296 19 1 -0.000052458 0.000143501 -0.000279790 20 1 0.000076685 0.000082487 0.000047317 21 6 -0.000145489 -0.000147986 0.000444075 22 6 -0.000448852 -0.000041739 0.000102702 23 8 -0.000182396 -0.000034992 0.000087323 24 8 -0.000066096 0.000043925 -0.000093103 25 8 0.000014019 0.000070856 0.000043560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219804 RMS 0.000566459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594184 RMS 0.000265639 Search for a saddle point. Step number 116 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 113 114 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01433 0.00082 0.00169 0.00404 0.00775 Eigenvalues --- 0.00964 0.01249 0.01338 0.01563 0.01730 Eigenvalues --- 0.02368 0.02823 0.02882 0.03275 0.03376 Eigenvalues --- 0.03887 0.04090 0.04308 0.04575 0.04652 Eigenvalues --- 0.05105 0.05220 0.05401 0.05452 0.05648 Eigenvalues --- 0.05849 0.06146 0.06290 0.06766 0.06927 Eigenvalues --- 0.07046 0.07389 0.07684 0.09414 0.10057 Eigenvalues --- 0.10293 0.10753 0.10876 0.13790 0.14121 Eigenvalues --- 0.15923 0.17439 0.17962 0.20619 0.21524 Eigenvalues --- 0.23870 0.25543 0.27934 0.28113 0.28189 Eigenvalues --- 0.28261 0.28570 0.28894 0.29081 0.29246 Eigenvalues --- 0.29365 0.29376 0.29397 0.30139 0.31755 Eigenvalues --- 0.32354 0.36117 0.38353 0.42468 0.42730 Eigenvalues --- 0.43947 0.70916 0.80690 4.53067 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D33 D21 1 -0.41362 0.27229 -0.22217 -0.21914 -0.20284 D19 D20 D36 D45 D39 1 -0.20153 -0.19954 -0.17800 0.17594 0.17492 RFO step: Lambda0=1.418115188D-08 Lambda=-3.70736597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01180780 RMS(Int)= 0.00002601 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00032 0.00000 -0.00083 -0.00082 2.63205 R2 4.13329 0.00104 0.00000 0.01630 0.01631 4.14960 R3 2.05466 -0.00001 0.00000 -0.00021 -0.00021 2.05444 R4 2.05367 0.00003 0.00000 -0.00016 -0.00016 2.05351 R5 7.37110 0.00029 0.00000 -0.03159 -0.03158 7.33952 R6 2.06245 -0.00012 0.00000 -0.00067 -0.00067 2.06178 R7 2.63531 -0.00022 0.00000 -0.00061 -0.00061 2.63470 R8 2.63313 0.00025 0.00000 0.00004 0.00004 2.63318 R9 8.83685 0.00000 0.00000 -0.06847 -0.06849 8.76837 R10 2.06259 -0.00003 0.00000 -0.00028 -0.00028 2.06230 R11 2.63599 -0.00011 0.00000 -0.00032 -0.00032 2.63567 R12 2.05460 -0.00002 0.00000 -0.00033 -0.00033 2.05427 R13 2.05388 0.00003 0.00000 -0.00021 -0.00021 2.05367 R14 2.04530 -0.00010 0.00000 -0.00053 -0.00053 2.04477 R15 2.52959 -0.00259 0.00000 -0.00049 -0.00049 2.52910 R16 2.81713 0.00017 0.00000 0.00031 0.00031 2.81744 R17 2.04463 0.00013 0.00000 0.00098 0.00098 2.04561 R18 2.81692 0.00009 0.00000 -0.00078 -0.00078 2.81613 R19 2.05419 0.00009 0.00000 0.00004 0.00004 2.05422 R20 2.05358 0.00003 0.00000 -0.00001 -0.00001 2.05357 R21 4.12958 0.00070 0.00000 0.01239 0.01239 4.14197 R22 2.05442 -0.00001 0.00000 -0.00054 -0.00054 2.05388 R23 2.05412 0.00000 0.00000 -0.00007 -0.00007 2.05405 R24 2.63155 -0.00020 0.00000 0.00087 0.00087 2.63242 R25 2.26479 -0.00012 0.00000 0.00047 0.00047 2.26526 R26 2.63483 -0.00023 0.00000 0.00033 0.00034 2.63517 R27 2.26359 0.00005 0.00000 0.00024 0.00024 2.26383 A1 1.81036 -0.00014 0.00000 -0.00307 -0.00306 1.80729 A2 2.08935 -0.00001 0.00000 0.00125 0.00124 2.09059 A3 2.07315 0.00000 0.00000 0.00106 0.00104 2.07420 A4 1.78511 -0.00001 0.00000 -0.00280 -0.00279 1.78232 A5 1.58261 0.00017 0.00000 -0.00165 -0.00165 1.58096 A6 1.99325 0.00001 0.00000 0.00172 0.00172 1.99497 A7 2.42707 0.00011 0.00000 -0.00391 -0.00391 2.42316 A8 2.04120 -0.00024 0.00000 -0.00150 -0.00147 2.03973 A9 2.13271 0.00018 0.00000 0.00103 0.00101 2.13372 A10 0.43712 0.00041 0.00000 0.00110 0.00114 0.43826 A11 1.60621 -0.00037 0.00000 0.00154 0.00155 1.60776 A12 2.04296 0.00005 0.00000 0.00230 0.00228 2.04524 A13 1.99765 0.00027 0.00000 0.00298 0.00296 2.00060 A14 2.04610 0.00011 0.00000 0.00086 0.00085 2.04695 A15 2.13320 0.00013 0.00000 -0.00064 -0.00066 2.13254 A16 0.69626 0.00011 0.00000 -0.00392 -0.00391 0.69234 A17 1.66570 -0.00044 0.00000 0.00629 0.00629 1.67199 A18 2.04487 -0.00024 0.00000 0.00211 0.00212 2.04699 A19 1.81278 -0.00004 0.00000 -0.00190 -0.00190 1.81088 A20 1.78248 -0.00001 0.00000 -0.00153 -0.00153 1.78095 A21 1.58239 0.00007 0.00000 -0.00389 -0.00389 1.57850 A22 2.08776 0.00003 0.00000 0.00170 0.00169 2.08945 A23 2.07347 -0.00003 0.00000 0.00094 0.00093 2.07441 A24 1.99483 -0.00001 0.00000 0.00115 0.00114 1.99597 A25 1.54063 0.00010 0.00000 0.00068 0.00068 1.54131 A26 1.64383 0.00015 0.00000 0.00436 0.00438 1.64820 A27 1.52719 -0.00049 0.00000 -0.00456 -0.00458 1.52261 A28 2.26715 -0.00012 0.00000 0.00085 0.00084 2.26799 A29 2.12985 -0.00010 0.00000 -0.00002 -0.00002 2.12983 A30 1.88619 0.00023 0.00000 -0.00083 -0.00082 1.88537 A31 1.63757 0.00021 0.00000 0.00283 0.00283 1.64039 A32 1.88493 0.00022 0.00000 -0.00001 -0.00003 1.88491 A33 1.09030 -0.00056 0.00000 -0.00253 -0.00251 1.08779 A34 2.26697 -0.00027 0.00000 -0.00100 -0.00099 2.26598 A35 1.88596 0.00034 0.00000 0.00147 0.00147 1.88743 A36 2.13024 -0.00007 0.00000 -0.00047 -0.00047 2.12976 A37 2.08336 -0.00003 0.00000 0.00135 0.00134 2.08470 A38 2.07569 0.00004 0.00000 0.00020 0.00019 2.07588 A39 1.81467 -0.00002 0.00000 -0.00085 -0.00085 1.81382 A40 1.99608 0.00003 0.00000 0.00078 0.00078 1.99686 A41 1.78924 -0.00005 0.00000 -0.00170 -0.00170 1.78754 A42 1.57563 0.00001 0.00000 -0.00196 -0.00196 1.57367 A43 1.80937 0.00004 0.00000 -0.00255 -0.00255 1.80682 A44 2.09572 -0.00007 0.00000 0.00015 0.00014 2.09587 A45 2.06734 0.00003 0.00000 0.00095 0.00095 2.06828 A46 1.77917 -0.00008 0.00000 -0.00072 -0.00072 1.77845 A47 1.59086 0.00000 0.00000 -0.00096 -0.00096 1.58990 A48 1.99179 0.00007 0.00000 0.00124 0.00124 1.99303 A49 1.87895 -0.00006 0.00000 0.00001 0.00000 1.87895 A50 2.26345 0.00001 0.00000 -0.00015 -0.00014 2.26331 A51 2.14076 0.00004 0.00000 0.00014 0.00014 2.14090 A52 1.87828 -0.00008 0.00000 -0.00072 -0.00072 1.87756 A53 2.26418 0.00012 0.00000 0.00063 0.00063 2.26481 A54 2.14070 -0.00004 0.00000 0.00009 0.00009 2.14079 A55 1.89534 -0.00043 0.00000 0.00007 0.00007 1.89541 D1 -1.37858 0.00032 0.00000 0.00886 0.00885 -1.36973 D2 -1.64428 0.00004 0.00000 0.00061 0.00060 -1.64368 D3 1.10254 0.00000 0.00000 0.00632 0.00631 1.10885 D4 0.59443 0.00020 0.00000 0.00376 0.00375 0.59818 D5 0.32872 -0.00008 0.00000 -0.00449 -0.00450 0.32422 D6 3.07554 -0.00012 0.00000 0.00122 0.00121 3.07676 D7 -3.09798 0.00020 0.00000 0.01228 0.01228 -3.08570 D8 2.91950 -0.00008 0.00000 0.00403 0.00403 2.92353 D9 -0.61686 -0.00012 0.00000 0.00974 0.00974 -0.60712 D10 0.02081 -0.00004 0.00000 -0.00232 -0.00231 0.01850 D11 2.20267 -0.00003 0.00000 -0.00194 -0.00194 2.20074 D12 -2.07257 -0.00002 0.00000 -0.00187 -0.00187 -2.07444 D13 -2.16296 0.00003 0.00000 -0.00112 -0.00112 -2.16408 D14 0.01890 0.00005 0.00000 -0.00074 -0.00074 0.01816 D15 2.02684 0.00006 0.00000 -0.00067 -0.00067 2.02616 D16 2.11355 -0.00002 0.00000 -0.00217 -0.00217 2.11139 D17 -1.98777 -0.00001 0.00000 -0.00179 -0.00179 -1.98956 D18 0.02017 0.00000 0.00000 -0.00172 -0.00172 0.01844 D19 -1.82062 -0.00006 0.00000 0.00654 0.00654 -1.81409 D20 0.44626 -0.00017 0.00000 0.00754 0.00753 0.45379 D21 2.33028 0.00002 0.00000 0.00632 0.00631 2.33659 D22 -1.23476 0.00011 0.00000 0.02561 0.02560 -1.20916 D23 1.03213 0.00000 0.00000 0.02660 0.02660 1.05873 D24 2.91614 0.00019 0.00000 0.02539 0.02537 2.94152 D25 1.86722 0.00011 0.00000 0.00817 0.00817 1.87539 D26 -2.14909 0.00000 0.00000 0.00917 0.00917 -2.13992 D27 -0.26507 0.00019 0.00000 0.00795 0.00794 -0.25713 D28 -1.12494 0.00000 0.00000 -0.00397 -0.00397 -1.12892 D29 -3.09297 0.00011 0.00000 -0.00128 -0.00128 -3.09426 D30 0.60174 0.00003 0.00000 -0.00629 -0.00630 0.59544 D31 1.60268 -0.00011 0.00000 -0.00742 -0.00742 1.59526 D32 -0.36535 -0.00001 0.00000 -0.00472 -0.00473 -0.37008 D33 -2.95383 -0.00008 0.00000 -0.00973 -0.00974 -2.96357 D34 1.62151 -0.00010 0.00000 0.00094 0.00095 1.62246 D35 -0.34652 0.00001 0.00000 0.00363 0.00365 -0.34288 D36 -2.93500 -0.00007 0.00000 -0.00138 -0.00137 -2.93636 D37 0.87766 -0.00023 0.00000 0.00892 0.00891 0.88657 D38 -1.09297 -0.00021 0.00000 0.01136 0.01136 -1.08162 D39 2.59834 -0.00019 0.00000 0.00348 0.00347 2.60181 D40 1.65343 -0.00002 0.00000 0.00539 0.00539 1.65882 D41 -0.31720 0.00000 0.00000 0.00783 0.00783 -0.30937 D42 -2.90908 0.00002 0.00000 -0.00005 -0.00005 -2.90913 D43 -1.11529 0.00005 0.00000 -0.00216 -0.00216 -1.11745 D44 -3.08592 0.00007 0.00000 0.00027 0.00028 -3.08564 D45 0.60539 0.00009 0.00000 -0.00760 -0.00760 0.59778 D46 -1.76256 0.00009 0.00000 0.00412 0.00410 -1.75846 D47 0.58016 0.00000 0.00000 0.00445 0.00444 0.58460 D48 2.62887 -0.00023 0.00000 0.00368 0.00368 2.63254 D49 2.70773 0.00021 0.00000 0.00679 0.00678 2.71451 D50 -1.23273 0.00011 0.00000 0.00712 0.00712 -1.22562 D51 0.81598 -0.00012 0.00000 0.00635 0.00635 0.82233 D52 0.49200 0.00009 0.00000 0.00900 0.00901 0.50101 D53 2.83472 -0.00001 0.00000 0.00934 0.00935 2.84407 D54 -1.39975 -0.00024 0.00000 0.00857 0.00858 -1.39117 D55 3.07160 -0.00004 0.00000 0.00321 0.00320 3.07480 D56 -0.62116 0.00005 0.00000 0.00803 0.00803 -0.61313 D57 1.09334 0.00006 0.00000 0.00526 0.00526 1.09860 D58 0.91653 -0.00010 0.00000 -0.00547 -0.00546 0.91106 D59 -2.77623 -0.00001 0.00000 -0.00064 -0.00063 -2.77686 D60 -1.06173 0.00000 0.00000 -0.00341 -0.00340 -1.06513 D61 0.30263 -0.00003 0.00000 -0.00410 -0.00410 0.29853 D62 2.89306 0.00005 0.00000 0.00073 0.00073 2.89379 D63 -1.67563 0.00006 0.00000 -0.00204 -0.00204 -1.67766 D64 0.46080 0.00009 0.00000 -0.00089 -0.00094 0.45986 D65 -1.58742 -0.00029 0.00000 -0.00313 -0.00315 -1.59057 D66 1.54745 -0.00046 0.00000 -0.00276 -0.00279 1.54467 D67 2.05334 0.00034 0.00000 0.00372 0.00370 2.05705 D68 0.00512 -0.00004 0.00000 0.00148 0.00149 0.00661 D69 3.13999 -0.00022 0.00000 0.00185 0.00186 -3.14134 D70 -1.08789 0.00054 0.00000 0.00255 0.00253 -1.08536 D71 -3.13611 0.00016 0.00000 0.00031 0.00031 -3.13579 D72 -0.00123 -0.00001 0.00000 0.00068 0.00068 -0.00055 D73 -1.63894 0.00002 0.00000 -0.00376 -0.00377 -1.64271 D74 1.49470 -0.00003 0.00000 -0.00345 -0.00346 1.49124 D75 3.13641 0.00020 0.00000 -0.00169 -0.00169 3.13472 D76 -0.01314 0.00014 0.00000 -0.00138 -0.00138 -0.01452 D77 -0.00551 0.00002 0.00000 -0.00063 -0.00063 -0.00614 D78 3.12813 -0.00004 0.00000 -0.00032 -0.00032 3.12781 D79 1.48745 -0.00014 0.00000 0.00109 0.00109 1.48854 D80 -1.64765 -0.00006 0.00000 0.00153 0.00154 -1.64612 D81 0.00758 0.00001 0.00000 -0.00052 -0.00051 0.00706 D82 -3.12752 0.00008 0.00000 -0.00007 -0.00007 -3.12759 D83 -3.14010 -0.00015 0.00000 -0.00019 -0.00019 -3.14029 D84 0.00799 -0.00007 0.00000 0.00026 0.00026 0.00824 D85 0.02574 -0.00009 0.00000 -0.00311 -0.00311 0.02264 D86 2.21353 -0.00018 0.00000 -0.00437 -0.00436 2.20917 D87 -2.06318 -0.00013 0.00000 -0.00340 -0.00341 -2.06658 D88 -2.15510 -0.00003 0.00000 -0.00346 -0.00346 -2.15856 D89 0.03269 -0.00012 0.00000 -0.00472 -0.00472 0.02797 D90 2.03917 -0.00006 0.00000 -0.00376 -0.00376 2.03541 D91 2.11976 -0.00005 0.00000 -0.00360 -0.00360 2.11616 D92 -1.97564 -0.00014 0.00000 -0.00486 -0.00485 -1.98049 D93 0.03084 -0.00008 0.00000 -0.00389 -0.00389 0.02694 D94 0.01030 -0.00002 0.00000 0.00030 0.00029 0.01059 D95 -3.12402 0.00004 0.00000 0.00001 0.00001 -3.12401 D96 -0.01103 0.00001 0.00000 0.00011 0.00011 -0.01091 D97 3.12463 -0.00006 0.00000 -0.00029 -0.00029 3.12435 Item Value Threshold Converged? Maximum Force 0.002594 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.045702 0.001800 NO RMS Displacement 0.011806 0.001200 NO Predicted change in Energy=-1.872167D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793999 -1.329031 0.363590 2 6 0 -0.410571 -1.356186 0.204397 3 6 0 -0.952378 1.360579 0.889224 4 6 0 -2.208251 0.757259 0.909176 5 1 0 -2.439760 -1.471847 -0.499268 6 1 0 -2.220410 -1.670938 1.302808 7 1 0 -2.954127 1.040890 0.170965 8 1 0 -2.620266 0.435134 1.861811 9 6 0 2.249472 -0.336306 -2.435438 10 1 0 2.347697 -1.382478 -2.693703 11 6 0 1.488510 0.616982 -2.986200 12 1 0 0.792792 0.557163 -3.813353 13 1 0 -0.657449 1.871591 -0.028856 14 1 0 -0.027616 -1.209853 -0.806698 15 6 0 0.064084 0.989661 1.769293 16 1 0 1.046267 1.445620 1.673942 17 1 0 -0.198429 0.696201 2.782155 18 6 0 0.464919 -1.104111 1.259783 19 1 0 1.537790 -1.091101 1.086415 20 1 0 0.178949 -1.423645 2.258579 21 6 0 3.019863 0.277603 -1.316303 22 6 0 1.731623 1.888735 -2.248411 23 8 0 2.673710 1.625512 -1.254564 24 8 0 3.802413 -0.224711 -0.559838 25 8 0 1.246941 2.972445 -2.408995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392822 0.000000 3 C 2.866813 2.853656 0.000000 4 C 2.195876 2.862693 1.393416 0.000000 5 H 1.087165 2.150844 3.487528 2.646927 0.000000 6 H 1.086672 2.140348 3.311955 2.459926 1.826262 7 H 2.645661 3.495249 2.150603 1.087075 2.650968 8 H 2.457571 3.292202 2.141080 1.086754 3.040370 9 C 5.016943 3.883905 4.917788 5.679227 5.198760 10 H 5.148160 4.000965 5.590369 6.189981 5.267189 11 C 5.077689 4.204736 4.640019 5.372119 5.096993 12 H 5.262706 4.609914 5.079894 5.598980 5.054645 13 H 3.419026 3.245597 1.091324 2.127587 3.817918 14 H 2.122237 1.091046 3.215347 3.401311 2.445730 15 C 3.287066 2.859579 1.394739 2.440761 4.180266 16 H 4.181246 3.483110 2.148859 3.413296 5.038535 17 H 3.535090 3.301838 2.143134 2.747938 4.526780 18 C 2.440586 1.394225 2.867184 3.276196 3.415648 19 H 3.417588 2.155073 3.500079 4.180989 4.298868 20 H 2.737236 2.138165 3.302565 3.503706 3.803378 21 C 5.345707 4.092637 4.670747 5.702280 5.790994 22 C 5.441193 4.597257 4.162639 5.174282 5.635020 23 O 5.595370 4.531212 4.220726 5.410099 6.025917 24 O 5.778588 4.428717 5.217371 6.265010 6.365827 25 O 5.952919 5.321110 4.279412 5.277846 6.081986 6 7 8 9 10 6 H 0.000000 7 H 3.028765 0.000000 8 H 2.215379 1.826845 0.000000 9 C 5.977924 5.980589 6.540322 0.000000 10 H 6.076423 6.495258 6.981194 1.082047 0.000000 11 C 6.114430 5.466664 6.357539 1.338342 2.195814 12 H 6.341840 5.490737 6.623544 2.195189 2.726454 13 H 4.094592 2.450453 3.080695 4.372258 5.169263 14 H 3.077493 3.819180 4.068016 2.932747 3.038536 15 C 3.537697 3.415680 2.742588 4.920760 5.546194 16 H 4.530104 4.292539 3.807865 4.637884 5.363598 17 H 3.446769 3.811953 2.603936 5.855046 6.386602 18 C 2.744838 4.180482 3.500011 4.174783 4.387755 19 H 3.808819 5.055764 4.496672 3.671465 3.876873 20 H 2.594528 4.499803 3.383502 5.244346 5.406502 21 C 6.173898 6.203477 6.475822 1.490923 2.259405 22 C 6.395388 5.341205 6.160017 2.292151 3.358373 23 O 6.431107 5.834935 6.257393 2.328770 3.350435 24 O 6.468031 6.912789 6.895693 2.437613 2.830195 25 O 6.881934 5.294910 6.295476 3.457398 4.500898 11 12 13 14 15 11 C 0.000000 12 H 1.082490 0.000000 13 H 3.863297 4.260674 0.000000 14 H 3.222761 3.582651 3.239911 0.000000 15 C 4.978212 5.646593 2.128792 3.388510 0.000000 16 H 4.753855 5.564532 2.446144 3.789240 1.087048 17 H 6.010487 6.671025 3.081238 4.067196 1.086701 18 C 4.694493 5.348275 3.431488 2.126997 2.191838 19 H 4.416579 5.222981 3.852331 2.459365 2.639640 20 H 5.778132 6.416289 4.097622 3.079659 2.465084 21 C 2.291021 3.357567 4.209625 3.429191 4.331808 22 C 1.490233 2.259100 3.261040 3.843788 4.441956 23 O 2.328174 3.350616 3.558024 3.941705 4.044523 24 O 3.456852 4.500501 4.956491 3.962395 4.568880 25 O 2.437156 2.830558 3.240932 4.656551 4.773749 16 17 18 19 20 16 H 0.000000 17 H 1.827302 0.000000 18 C 2.647758 2.449239 0.000000 19 H 2.649856 3.014040 1.086866 0.000000 20 H 3.053968 2.215918 1.086957 1.825104 0.000000 21 C 3.768409 5.227809 3.882408 3.137347 4.872866 22 C 4.006359 5.518499 4.782164 4.476389 5.804793 23 O 3.355157 5.040625 4.318743 3.761713 5.278576 24 O 3.921240 5.293745 3.901696 2.930751 4.744514 25 O 4.363696 5.849651 5.539838 5.367950 6.500190 21 22 23 24 25 21 C 0.000000 22 C 2.263655 0.000000 23 O 1.393015 1.394470 0.000000 24 O 1.198726 3.406774 2.275948 0.000000 25 O 3.405789 1.197969 2.276535 4.491283 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957898 -0.384856 -1.383753 2 6 0 -1.826043 -1.061144 -0.934876 3 6 0 -1.981803 1.204082 0.793661 4 6 0 -3.088156 1.347868 -0.041154 5 1 0 -2.952587 0.085673 -2.363805 6 1 0 -3.936457 -0.725866 -1.056657 7 1 0 -3.129106 2.176480 -0.743620 8 1 0 -4.059189 1.011523 0.312402 9 6 0 2.039084 -0.796721 -1.209809 10 1 0 2.012624 -1.614618 -1.917743 11 6 0 2.037536 0.524555 -1.422853 12 1 0 2.003921 1.076813 -2.353264 13 1 0 -1.073411 1.742128 0.517402 14 1 0 -0.884562 -0.834604 -1.437545 15 6 0 -1.845278 0.125177 1.666943 16 1 0 -0.935273 0.023762 2.252844 17 1 0 -2.733460 -0.281893 2.142703 18 6 0 -1.748982 -1.617583 0.341173 19 1 0 -0.832345 -2.099587 0.670907 20 1 0 -2.652668 -2.029609 0.782830 21 6 0 2.087365 -1.026530 0.262504 22 6 0 2.083907 1.208006 -0.099396 23 8 0 2.121564 0.219809 0.883760 24 8 0 2.090843 -2.055921 0.876741 25 8 0 2.084358 2.377696 0.159363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0483867 0.4820475 0.4270554 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.7786477835 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002945 -0.000671 0.000721 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833871768 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 -0.000163895 -0.000322664 -0.000018150 2 6 -0.000123550 -0.000787711 0.000498331 3 6 -0.000306925 0.000226450 0.000387812 4 6 0.000035362 0.000817489 0.000062242 5 1 0.000054463 -0.000040371 -0.000036984 6 1 -0.000017270 -0.000105109 0.000008391 7 1 -0.000065343 0.000129955 0.000034571 8 1 0.000026779 0.000007274 0.000051902 9 6 -0.000805531 0.002532531 -0.001473815 10 1 -0.000203444 -0.000097617 -0.000016175 11 6 0.001566002 -0.002030363 0.000410740 12 1 0.000237944 -0.000029582 0.000078028 13 1 0.000084329 -0.000113952 -0.000036076 14 1 0.000008213 -0.000325558 -0.000114716 15 6 0.000118410 0.000515650 -0.000110783 16 1 0.000065978 -0.000054351 -0.000014164 17 1 -0.000127782 -0.000053486 -0.000060354 18 6 0.000041170 -0.000259674 -0.000225462 19 1 0.000082562 0.000126039 -0.000234834 20 1 0.000068429 0.000086391 0.000021236 21 6 0.000112145 -0.000178372 0.000606899 22 6 -0.000331910 0.000011024 0.000407635 23 8 -0.000098370 -0.000205402 0.000117297 24 8 -0.000371522 0.000319121 -0.000375441 25 8 0.000113756 -0.000167709 0.000031871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002532531 RMS 0.000516037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002416793 RMS 0.000252704 Search for a saddle point. Step number 117 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01439 0.00111 0.00163 0.00394 0.00775 Eigenvalues --- 0.00960 0.01247 0.01338 0.01562 0.01731 Eigenvalues --- 0.02367 0.02824 0.02884 0.03268 0.03375 Eigenvalues --- 0.03884 0.04086 0.04307 0.04560 0.04652 Eigenvalues --- 0.05105 0.05219 0.05402 0.05450 0.05646 Eigenvalues --- 0.05851 0.06149 0.06289 0.06759 0.06929 Eigenvalues --- 0.07042 0.07378 0.07702 0.09414 0.10063 Eigenvalues --- 0.10293 0.10754 0.10877 0.13784 0.14128 Eigenvalues --- 0.15923 0.17417 0.17959 0.20606 0.21523 Eigenvalues --- 0.23874 0.25546 0.27926 0.28110 0.28188 Eigenvalues --- 0.28261 0.28570 0.28895 0.29081 0.29246 Eigenvalues --- 0.29365 0.29376 0.29396 0.30132 0.31742 Eigenvalues --- 0.32351 0.36112 0.38347 0.42467 0.42732 Eigenvalues --- 0.43947 0.70920 0.80690 4.53208 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 -0.42335 0.26435 -0.21321 -0.20559 -0.20444 D20 R9 D45 D36 D39 1 -0.20234 -0.18236 0.18047 -0.17774 0.17186 RFO step: Lambda0=8.191361662D-07 Lambda=-5.50857336D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01852687 RMS(Int)= 0.00010226 Iteration 2 RMS(Cart)= 0.00010704 RMS(Int)= 0.00003816 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00025 0.00000 -0.00163 -0.00161 2.63044 R2 4.14960 0.00095 0.00000 0.02414 0.02418 4.17378 R3 2.05444 0.00000 0.00000 -0.00019 -0.00019 2.05425 R4 2.05351 0.00005 0.00000 0.00016 0.00016 2.05368 R5 7.33952 0.00034 0.00000 -0.02865 -0.02862 7.31090 R6 2.06178 0.00007 0.00000 0.00046 0.00046 2.06224 R7 2.63470 -0.00012 0.00000 -0.00190 -0.00190 2.63280 R8 2.63318 -0.00010 0.00000 -0.00146 -0.00146 2.63171 R9 8.76837 0.00007 0.00000 -0.10589 -0.10594 8.66242 R10 2.06230 0.00000 0.00000 -0.00011 -0.00011 2.06220 R11 2.63567 -0.00010 0.00000 -0.00237 -0.00237 2.63330 R12 2.05427 0.00006 0.00000 0.00015 0.00015 2.05442 R13 2.05367 0.00003 0.00000 -0.00009 -0.00009 2.05357 R14 2.04477 0.00008 0.00000 0.00102 0.00102 2.04579 R15 2.52910 -0.00242 0.00000 0.00138 0.00135 2.53045 R16 2.81744 0.00015 0.00000 -0.00036 -0.00037 2.81706 R17 2.04561 -0.00021 0.00000 -0.00176 -0.00176 2.04385 R18 2.81613 0.00016 0.00000 0.00063 0.00062 2.81676 R19 2.05422 0.00004 0.00000 -0.00042 -0.00042 2.05380 R20 2.05357 -0.00001 0.00000 -0.00020 -0.00020 2.05337 R21 4.14197 0.00039 0.00000 0.02660 0.02660 4.16857 R22 2.05388 0.00012 0.00000 0.00009 0.00009 2.05397 R23 2.05405 -0.00002 0.00000 -0.00031 -0.00031 2.05374 R24 2.63242 -0.00045 0.00000 -0.00169 -0.00168 2.63074 R25 2.26526 -0.00061 0.00000 -0.00053 -0.00053 2.26473 R26 2.63517 -0.00027 0.00000 0.00000 0.00002 2.63519 R27 2.26383 -0.00020 0.00000 -0.00037 -0.00037 2.26347 A1 1.80729 -0.00023 0.00000 -0.00657 -0.00653 1.80076 A2 2.09059 -0.00001 0.00000 0.00249 0.00246 2.09305 A3 2.07420 0.00002 0.00000 0.00176 0.00172 2.07592 A4 1.78232 0.00008 0.00000 -0.00359 -0.00357 1.77875 A5 1.58096 0.00018 0.00000 -0.00104 -0.00108 1.57988 A6 1.99497 -0.00001 0.00000 0.00171 0.00170 1.99667 A7 2.42316 0.00011 0.00000 -0.00191 -0.00197 2.42119 A8 2.03973 -0.00013 0.00000 0.00090 0.00106 2.04079 A9 2.13372 0.00025 0.00000 0.00479 0.00470 2.13842 A10 0.43826 0.00030 0.00000 0.00567 0.00580 0.44406 A11 1.60776 -0.00044 0.00000 -0.00598 -0.00587 1.60189 A12 2.04524 -0.00014 0.00000 -0.00138 -0.00151 2.04373 A13 2.00060 0.00024 0.00000 0.00722 0.00712 2.00772 A14 2.04695 0.00008 0.00000 0.00171 0.00170 2.04864 A15 2.13254 0.00023 0.00000 0.00262 0.00254 2.13508 A16 0.69234 0.00006 0.00000 -0.00887 -0.00886 0.68348 A17 1.67199 -0.00047 0.00000 0.00746 0.00746 1.67944 A18 2.04699 -0.00033 0.00000 -0.00062 -0.00060 2.04639 A19 1.81088 0.00001 0.00000 -0.00164 -0.00163 1.80925 A20 1.78095 0.00002 0.00000 -0.00181 -0.00179 1.77915 A21 1.57850 0.00004 0.00000 -0.00479 -0.00481 1.57368 A22 2.08945 -0.00002 0.00000 0.00088 0.00086 2.09031 A23 2.07441 -0.00004 0.00000 0.00131 0.00131 2.07572 A24 1.99597 0.00001 0.00000 0.00207 0.00206 1.99803 A25 1.54131 0.00008 0.00000 -0.00060 -0.00058 1.54072 A26 1.64820 0.00014 0.00000 0.00471 0.00476 1.65297 A27 1.52261 -0.00044 0.00000 -0.00407 -0.00414 1.51847 A28 2.26799 -0.00018 0.00000 -0.00085 -0.00088 2.26710 A29 2.12983 -0.00009 0.00000 0.00029 0.00030 2.13014 A30 1.88537 0.00028 0.00000 0.00055 0.00058 1.88595 A31 1.64039 0.00013 0.00000 0.00359 0.00359 1.64398 A32 1.88491 0.00023 0.00000 -0.00228 -0.00231 1.88260 A33 1.08779 -0.00056 0.00000 -0.00383 -0.00378 1.08401 A34 2.26598 -0.00015 0.00000 0.00062 0.00062 2.26659 A35 1.88743 0.00012 0.00000 -0.00153 -0.00153 1.88590 A36 2.12976 0.00003 0.00000 0.00090 0.00090 2.13066 A37 2.08470 -0.00003 0.00000 0.00363 0.00361 2.08831 A38 2.07588 0.00002 0.00000 -0.00017 -0.00020 2.07568 A39 1.81382 -0.00003 0.00000 -0.00388 -0.00385 1.80997 A40 1.99686 0.00004 0.00000 0.00252 0.00250 1.99936 A41 1.78754 -0.00002 0.00000 -0.00257 -0.00257 1.78498 A42 1.57367 0.00000 0.00000 -0.00518 -0.00521 1.56847 A43 1.80682 0.00006 0.00000 -0.00516 -0.00512 1.80170 A44 2.09587 -0.00005 0.00000 0.00012 0.00009 2.09596 A45 2.06828 0.00002 0.00000 0.00372 0.00369 2.07197 A46 1.77845 -0.00007 0.00000 -0.00132 -0.00132 1.77713 A47 1.58990 -0.00003 0.00000 -0.00454 -0.00456 1.58534 A48 1.99303 0.00005 0.00000 0.00211 0.00209 1.99512 A49 1.87895 0.00000 0.00000 0.00024 0.00022 1.87917 A50 2.26331 0.00007 0.00000 0.00003 0.00004 2.26334 A51 2.14090 -0.00007 0.00000 -0.00028 -0.00027 2.14063 A52 1.87756 0.00004 0.00000 0.00058 0.00056 1.87812 A53 2.26481 0.00001 0.00000 -0.00049 -0.00048 2.26433 A54 2.14079 -0.00005 0.00000 -0.00009 -0.00009 2.14071 A55 1.89541 -0.00044 0.00000 0.00014 0.00015 1.89556 D1 -1.36973 0.00028 0.00000 0.02136 0.02135 -1.34838 D2 -1.64368 0.00003 0.00000 -0.00015 -0.00025 -1.64393 D3 1.10885 -0.00007 0.00000 0.01194 0.01190 1.12075 D4 0.59818 0.00021 0.00000 0.01336 0.01339 0.61156 D5 0.32422 -0.00004 0.00000 -0.00816 -0.00821 0.31601 D6 3.07676 -0.00014 0.00000 0.00394 0.00394 3.08070 D7 -3.08570 0.00019 0.00000 0.02592 0.02594 -3.05975 D8 2.92353 -0.00005 0.00000 0.00440 0.00434 2.92788 D9 -0.60712 -0.00016 0.00000 0.01650 0.01650 -0.59062 D10 0.01850 -0.00005 0.00000 -0.00637 -0.00634 0.01216 D11 2.20074 -0.00005 0.00000 -0.00691 -0.00688 2.19386 D12 -2.07444 -0.00002 0.00000 -0.00611 -0.00609 -2.08053 D13 -2.16408 0.00003 0.00000 -0.00471 -0.00472 -2.16880 D14 0.01816 0.00003 0.00000 -0.00525 -0.00526 0.01289 D15 2.02616 0.00005 0.00000 -0.00446 -0.00447 2.02169 D16 2.11139 -0.00001 0.00000 -0.00582 -0.00581 2.10557 D17 -1.98956 -0.00001 0.00000 -0.00636 -0.00636 -1.99592 D18 0.01844 0.00002 0.00000 -0.00557 -0.00557 0.01288 D19 -1.81409 -0.00006 0.00000 0.00370 0.00371 -1.81038 D20 0.45379 -0.00024 0.00000 0.00293 0.00291 0.45671 D21 2.33659 0.00000 0.00000 0.00310 0.00308 2.33967 D22 -1.20916 0.00014 0.00000 0.04796 0.04789 -1.16127 D23 1.05873 -0.00003 0.00000 0.04719 0.04709 1.10582 D24 2.94152 0.00021 0.00000 0.04736 0.04726 2.98878 D25 1.87539 0.00010 0.00000 0.00908 0.00911 1.88450 D26 -2.13992 -0.00007 0.00000 0.00831 0.00831 -2.13161 D27 -0.25713 0.00017 0.00000 0.00848 0.00848 -0.24864 D28 -1.12892 0.00004 0.00000 -0.00610 -0.00608 -1.13500 D29 -3.09426 0.00011 0.00000 -0.00074 -0.00075 -3.09501 D30 0.59544 0.00005 0.00000 -0.01328 -0.01330 0.58214 D31 1.59526 -0.00010 0.00000 -0.01232 -0.01236 1.58290 D32 -0.37008 -0.00003 0.00000 -0.00696 -0.00702 -0.37710 D33 -2.96357 -0.00009 0.00000 -0.01950 -0.01957 -2.98314 D34 1.62246 -0.00006 0.00000 0.00652 0.00663 1.62909 D35 -0.34288 0.00001 0.00000 0.01188 0.01196 -0.33091 D36 -2.93636 -0.00005 0.00000 -0.00067 -0.00058 -2.93695 D37 0.88657 -0.00019 0.00000 0.01657 0.01663 0.90320 D38 -1.08162 -0.00022 0.00000 0.01959 0.01962 -1.06199 D39 2.60181 -0.00014 0.00000 0.01034 0.01037 2.61219 D40 1.65882 -0.00004 0.00000 0.00868 0.00870 1.66752 D41 -0.30937 -0.00007 0.00000 0.01170 0.01169 -0.29768 D42 -2.90913 0.00001 0.00000 0.00245 0.00244 -2.90669 D43 -1.11745 0.00008 0.00000 -0.00268 -0.00266 -1.12011 D44 -3.08564 0.00004 0.00000 0.00034 0.00034 -3.08531 D45 0.59778 0.00012 0.00000 -0.00891 -0.00891 0.58887 D46 -1.75846 -0.00004 0.00000 0.00135 0.00134 -1.75712 D47 0.58460 -0.00004 0.00000 0.00297 0.00294 0.58754 D48 2.63254 -0.00016 0.00000 0.00460 0.00460 2.63714 D49 2.71451 0.00010 0.00000 0.00839 0.00838 2.72289 D50 -1.22562 0.00010 0.00000 0.01001 0.00999 -1.21563 D51 0.82233 -0.00002 0.00000 0.01164 0.01164 0.83397 D52 0.50101 0.00005 0.00000 0.01325 0.01330 0.51431 D53 2.84407 0.00005 0.00000 0.01488 0.01491 2.85898 D54 -1.39117 -0.00007 0.00000 0.01650 0.01656 -1.37461 D55 3.07480 -0.00004 0.00000 0.00391 0.00389 3.07869 D56 -0.61313 0.00003 0.00000 0.01661 0.01659 -0.59654 D57 1.09860 0.00002 0.00000 0.00809 0.00806 1.10666 D58 0.91106 -0.00010 0.00000 -0.01309 -0.01309 0.89797 D59 -2.77686 -0.00003 0.00000 -0.00039 -0.00040 -2.77726 D60 -1.06513 -0.00004 0.00000 -0.00891 -0.00893 -1.07405 D61 0.29853 -0.00001 0.00000 -0.00791 -0.00790 0.29063 D62 2.89379 0.00006 0.00000 0.00479 0.00479 2.89858 D63 -1.67766 0.00005 0.00000 -0.00373 -0.00373 -1.68140 D64 0.45986 0.00011 0.00000 0.00064 0.00055 0.46041 D65 -1.59057 -0.00026 0.00000 0.00000 -0.00005 -1.59062 D66 1.54467 -0.00044 0.00000 -0.00206 -0.00212 1.54255 D67 2.05705 0.00032 0.00000 0.00372 0.00369 2.06074 D68 0.00661 -0.00006 0.00000 0.00309 0.00310 0.00971 D69 -3.14134 -0.00024 0.00000 0.00102 0.00103 -3.14031 D70 -1.08536 0.00051 0.00000 0.00337 0.00332 -1.08204 D71 -3.13579 0.00013 0.00000 0.00273 0.00273 -3.13306 D72 -0.00055 -0.00005 0.00000 0.00067 0.00066 0.00010 D73 -1.64271 0.00005 0.00000 -0.00479 -0.00482 -1.64753 D74 1.49124 -0.00003 0.00000 -0.00618 -0.00621 1.48504 D75 3.13472 0.00022 0.00000 -0.00149 -0.00149 3.13323 D76 -0.01452 0.00014 0.00000 -0.00288 -0.00288 -0.01740 D77 -0.00614 0.00004 0.00000 -0.00117 -0.00116 -0.00730 D78 3.12781 -0.00003 0.00000 -0.00256 -0.00255 3.12526 D79 1.48854 -0.00008 0.00000 0.00373 0.00375 1.49229 D80 -1.64612 -0.00005 0.00000 0.00417 0.00418 -1.64193 D81 0.00706 0.00003 0.00000 0.00004 0.00004 0.00711 D82 -3.12759 0.00007 0.00000 0.00048 0.00048 -3.12711 D83 -3.14029 -0.00013 0.00000 -0.00183 -0.00183 3.14107 D84 0.00824 -0.00009 0.00000 -0.00139 -0.00140 0.00685 D85 0.02264 -0.00007 0.00000 -0.00664 -0.00664 0.01599 D86 2.20917 -0.00014 0.00000 -0.00930 -0.00930 2.19987 D87 -2.06658 -0.00010 0.00000 -0.00839 -0.00839 -2.07497 D88 -2.15856 -0.00002 0.00000 -0.00782 -0.00783 -2.16639 D89 0.02797 -0.00008 0.00000 -0.01048 -0.01048 0.01749 D90 2.03541 -0.00004 0.00000 -0.00957 -0.00957 2.02583 D91 2.11616 -0.00006 0.00000 -0.00888 -0.00888 2.10729 D92 -1.98049 -0.00012 0.00000 -0.01154 -0.01153 -1.99202 D93 0.02694 -0.00008 0.00000 -0.01062 -0.01062 0.01632 D94 0.01059 -0.00003 0.00000 0.00118 0.00118 0.01177 D95 -3.12401 0.00004 0.00000 0.00246 0.00244 -3.12157 D96 -0.01091 0.00000 0.00000 -0.00080 -0.00079 -0.01170 D97 3.12435 -0.00003 0.00000 -0.00120 -0.00119 3.12316 Item Value Threshold Converged? Maximum Force 0.002417 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.073985 0.001800 NO RMS Displacement 0.018532 0.001200 NO Predicted change in Energy=-2.794911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789427 -1.342878 0.369651 2 6 0 -0.407132 -1.367960 0.207742 3 6 0 -0.938558 1.359932 0.861168 4 6 0 -2.197508 0.765112 0.887411 5 1 0 -2.438802 -1.492808 -0.489150 6 1 0 -2.214084 -1.667813 1.315764 7 1 0 -2.939958 1.040003 0.142356 8 1 0 -2.611920 0.453594 1.842474 9 6 0 2.231204 -0.330662 -2.424842 10 1 0 2.326815 -1.375206 -2.692761 11 6 0 1.472449 0.629458 -2.968466 12 1 0 0.775969 0.578329 -3.794340 13 1 0 -0.640486 1.863365 -0.060012 14 1 0 -0.025805 -1.235673 -0.806163 15 6 0 0.074203 1.000389 1.748211 16 1 0 1.058610 1.450687 1.651457 17 1 0 -0.192454 0.711114 2.761082 18 6 0 0.474542 -1.112256 1.255752 19 1 0 1.546320 -1.099630 1.075428 20 1 0 0.193422 -1.416257 2.260578 21 6 0 3.002498 0.271276 -1.300102 22 6 0 1.720227 1.893871 -2.219036 23 8 0 2.661495 1.619042 -1.227541 24 8 0 3.781321 -0.240092 -0.546307 25 8 0 1.238835 2.980233 -2.369844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391971 0.000000 3 C 2.875892 2.854956 0.000000 4 C 2.208672 2.866599 1.392643 0.000000 5 H 1.087063 2.151494 3.494599 2.655437 0.000000 6 H 1.086759 2.140724 3.316756 2.470402 1.827249 7 H 2.655844 3.495392 2.150500 1.087154 2.658023 8 H 2.464348 3.294161 2.141157 1.086704 3.042190 9 C 4.999925 3.868760 4.868610 5.637840 5.187143 10 H 5.130581 3.985905 5.547437 6.153706 5.251746 11 C 5.066851 4.196523 4.583956 5.324921 5.094008 12 H 5.254628 4.604827 5.022376 5.549347 5.054567 13 H 3.432881 3.250786 1.091267 2.127930 3.831709 14 H 2.122356 1.091290 3.217185 3.404061 2.447278 15 C 3.296126 2.865974 1.393485 2.440697 4.187721 16 H 4.190268 3.489625 2.149760 3.414100 5.047598 17 H 3.533857 3.299724 2.141801 2.744777 4.524086 18 C 2.442114 1.393219 2.874763 3.286341 3.417174 19 H 3.418259 2.154264 3.502852 4.186748 4.299266 20 H 2.740927 2.139423 3.308618 3.515751 3.807291 21 C 5.325046 4.072624 4.624736 5.662963 5.777316 22 C 5.430978 4.588513 4.103887 5.125696 5.635568 23 O 5.579848 4.516491 4.170159 5.367693 6.020122 24 O 5.752248 4.402706 5.178641 6.229958 6.345273 25 O 5.946805 5.316007 4.219698 5.227324 6.088523 6 7 8 9 10 6 H 0.000000 7 H 3.039087 0.000000 8 H 2.221725 1.828083 0.000000 9 C 5.961602 5.933814 6.502376 0.000000 10 H 6.064129 6.450583 6.950106 1.082587 0.000000 11 C 6.101034 5.414342 6.313331 1.339054 2.196504 12 H 6.332357 5.433123 6.577767 2.195336 2.726701 13 H 4.103436 2.450805 3.081146 4.318887 5.120995 14 H 3.078618 3.817155 4.069016 2.921174 3.018865 15 C 3.541549 3.415480 2.742832 4.882492 5.517241 16 H 4.533019 4.293552 3.808342 4.600478 5.335377 17 H 3.440236 3.809813 2.600764 5.818352 6.359548 18 C 2.746081 4.186966 3.510324 4.152532 4.369303 19 H 3.810673 5.057207 4.504645 3.648599 3.858026 20 H 2.598469 4.509784 3.397219 5.223431 5.393386 21 C 6.149435 6.163149 6.436670 1.490726 2.259856 22 C 6.376458 5.293637 6.110463 2.291724 3.358456 23 O 6.406488 5.795531 6.212260 2.328094 3.350283 24 O 6.438212 6.876663 6.860103 2.437203 2.830430 25 O 6.863722 5.247661 6.241461 3.456854 4.500869 11 12 13 14 15 11 C 0.000000 12 H 1.081558 0.000000 13 H 3.800807 4.195577 0.000000 14 H 3.224753 3.586453 3.246323 0.000000 15 C 4.933531 5.602721 2.127247 3.396293 0.000000 16 H 4.710560 5.522463 2.446703 3.798998 1.086824 17 H 5.967101 6.627898 3.080096 4.067307 1.086597 18 C 4.676901 5.334076 3.439308 2.125341 2.205914 19 H 4.398669 5.208035 3.853659 2.455702 2.651386 20 H 5.758799 6.401544 4.103226 3.079865 2.473239 21 C 2.291895 3.357520 4.164602 3.418405 4.289375 22 C 1.490563 2.259171 3.199263 3.852127 4.387113 23 O 2.328933 3.350634 3.510826 3.943164 3.991480 24 O 3.457436 4.500186 4.920711 3.943719 4.532807 25 O 2.437020 2.830649 3.180340 4.671003 4.715350 16 17 18 19 20 16 H 0.000000 17 H 1.828496 0.000000 18 C 2.658269 2.456741 0.000000 19 H 2.659660 3.023831 1.086914 0.000000 20 H 3.055969 2.219259 1.086794 1.826243 0.000000 21 C 3.725777 5.185980 3.851897 3.105315 4.839123 22 C 3.951565 5.464325 4.760534 4.454749 5.775381 23 O 3.299426 4.987833 4.290628 3.733425 5.241316 24 O 3.886137 5.256853 3.865601 2.892069 4.704783 25 O 4.306141 5.789982 5.520647 5.348806 6.470148 21 22 23 24 25 21 C 0.000000 22 C 2.263067 0.000000 23 O 1.392128 1.394482 0.000000 24 O 1.198445 3.405867 2.274746 0.000000 25 O 3.404894 1.197775 2.276326 4.489991 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963334 -0.407672 -1.366632 2 6 0 -1.829286 -1.078588 -0.917869 3 6 0 -1.940578 1.218966 0.773175 4 6 0 -3.055174 1.362757 -0.049295 5 1 0 -2.969299 0.046794 -2.354119 6 1 0 -3.939464 -0.731770 -1.015666 7 1 0 -3.093521 2.176759 -0.768903 8 1 0 -4.025639 1.041810 0.319644 9 6 0 2.018489 -0.803440 -1.211522 10 1 0 1.990529 -1.623642 -1.917554 11 6 0 2.017891 0.517763 -1.429434 12 1 0 1.981273 1.066817 -2.360544 13 1 0 -1.030127 1.744889 0.481033 14 1 0 -0.893116 -0.869679 -1.438308 15 6 0 -1.805922 0.158601 1.667207 16 1 0 -0.891840 0.056207 2.246134 17 1 0 -2.694494 -0.235549 2.152778 18 6 0 -1.736446 -1.619037 0.362894 19 1 0 -0.815830 -2.097283 0.687130 20 1 0 -2.634741 -2.015537 0.828699 21 6 0 2.068604 -1.028818 0.261215 22 6 0 2.067738 1.204059 -0.107204 23 8 0 2.106398 0.218408 0.878483 24 8 0 2.069603 -2.056040 0.878535 25 8 0 2.069545 2.374211 0.148540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0471700 0.4891358 0.4316892 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 754.3631955407 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004338 -0.001838 0.001126 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833900872 A.U. after 11 cycles NFock= 11 Conv=0.97D-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 -0.000430049 0.000421757 0.000241581 2 6 0.000276758 -0.001466349 0.000076774 3 6 -0.000102984 0.000860077 0.000100101 4 6 -0.000306748 0.000243823 -0.000087823 5 1 0.000134693 -0.000105975 -0.000044046 6 1 0.000034645 -0.000074235 -0.000080863 7 1 -0.000040931 0.000152096 0.000198558 8 1 0.000015783 -0.000004895 -0.000009548 9 6 -0.001259548 0.002515349 -0.002171490 10 1 -0.000241870 0.000241848 0.000146443 11 6 0.002649290 -0.002400940 0.001664759 12 1 -0.000106128 -0.000028291 -0.000454207 13 1 -0.000039568 -0.000210372 -0.000155620 14 1 -0.000236837 -0.000224888 -0.000000778 15 6 0.000182471 -0.000059737 0.000266452 16 1 0.000051978 0.000020018 -0.000058908 17 1 0.000012898 -0.000026546 0.000020261 18 6 0.000197180 0.000158816 -0.000042216 19 1 -0.000066805 0.000076358 -0.000105457 20 1 -0.000002640 0.000042952 0.000001220 21 6 -0.000159180 -0.000255940 0.000305754 22 6 -0.000464925 -0.000278733 0.000174305 23 8 -0.000232156 0.000217684 0.000067102 24 8 0.000127414 -0.000011647 -0.000056476 25 8 0.000007257 0.000197767 0.000004123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002649290 RMS 0.000666129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003021572 RMS 0.000281512 Search for a saddle point. Step number 118 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01435 0.00116 0.00170 0.00404 0.00773 Eigenvalues --- 0.00956 0.01245 0.01339 0.01563 0.01734 Eigenvalues --- 0.02363 0.02825 0.02886 0.03263 0.03372 Eigenvalues --- 0.03881 0.04081 0.04305 0.04548 0.04652 Eigenvalues --- 0.05105 0.05209 0.05396 0.05441 0.05641 Eigenvalues --- 0.05851 0.06156 0.06289 0.06747 0.06931 Eigenvalues --- 0.07034 0.07369 0.07740 0.09405 0.10065 Eigenvalues --- 0.10286 0.10754 0.10886 0.13772 0.14130 Eigenvalues --- 0.15923 0.17373 0.17949 0.20569 0.21523 Eigenvalues --- 0.23877 0.25547 0.27936 0.28113 0.28189 Eigenvalues --- 0.28261 0.28570 0.28895 0.29081 0.29245 Eigenvalues --- 0.29365 0.29375 0.29396 0.30133 0.31732 Eigenvalues --- 0.32348 0.36101 0.38337 0.42466 0.42736 Eigenvalues --- 0.43943 0.70919 0.80690 4.53369 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 -0.42459 0.26249 -0.21242 -0.20599 -0.20480 D20 D45 D36 D39 R9 1 -0.20284 0.18124 -0.17738 0.17064 -0.17018 RFO step: Lambda0=1.304081091D-07 Lambda=-2.89155080D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956556 RMS(Int)= 0.00002444 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63044 0.00040 0.00000 0.00065 0.00065 2.63109 R2 4.17378 0.00057 0.00000 0.00757 0.00758 4.18136 R3 2.05425 -0.00003 0.00000 -0.00008 -0.00008 2.05417 R4 2.05368 -0.00006 0.00000 -0.00041 -0.00041 2.05327 R5 7.31090 0.00043 0.00000 -0.01869 -0.01867 7.29223 R6 2.06224 -0.00011 0.00000 -0.00058 -0.00058 2.06166 R7 2.63280 0.00012 0.00000 0.00021 0.00021 2.63301 R8 2.63171 0.00028 0.00000 0.00102 0.00102 2.63274 R9 8.66242 0.00014 0.00000 -0.04811 -0.04813 8.61429 R10 2.06220 0.00002 0.00000 -0.00012 -0.00012 2.06207 R11 2.63330 0.00036 0.00000 0.00105 0.00105 2.63435 R12 2.05442 -0.00007 0.00000 -0.00044 -0.00044 2.05398 R13 2.05357 -0.00001 0.00000 -0.00024 -0.00024 2.05334 R14 2.04579 -0.00029 0.00000 -0.00127 -0.00127 2.04452 R15 2.53045 -0.00302 0.00000 -0.00079 -0.00079 2.52965 R16 2.81706 0.00020 0.00000 0.00024 0.00023 2.81730 R17 2.04385 0.00042 0.00000 0.00227 0.00227 2.04612 R18 2.81676 0.00007 0.00000 -0.00103 -0.00103 2.81573 R19 2.05380 0.00006 0.00000 0.00008 0.00008 2.05388 R20 2.05337 0.00002 0.00000 -0.00007 -0.00007 2.05330 R21 4.16857 0.00026 0.00000 0.00884 0.00883 4.17741 R22 2.05397 -0.00005 0.00000 -0.00044 -0.00044 2.05353 R23 2.05374 -0.00001 0.00000 -0.00009 -0.00009 2.05366 R24 2.63074 -0.00005 0.00000 0.00208 0.00209 2.63283 R25 2.26473 0.00005 0.00000 0.00036 0.00036 2.26510 R26 2.63519 -0.00031 0.00000 0.00030 0.00031 2.63550 R27 2.26347 0.00017 0.00000 0.00048 0.00048 2.26395 A1 1.80076 -0.00004 0.00000 -0.00034 -0.00033 1.80043 A2 2.09305 -0.00009 0.00000 -0.00003 -0.00003 2.09302 A3 2.07592 0.00001 0.00000 0.00002 0.00002 2.07594 A4 1.77875 0.00003 0.00000 -0.00073 -0.00072 1.77803 A5 1.57988 0.00013 0.00000 -0.00102 -0.00103 1.57885 A6 1.99667 0.00002 0.00000 0.00109 0.00109 1.99776 A7 2.42119 0.00001 0.00000 -0.00095 -0.00098 2.42021 A8 2.04079 -0.00025 0.00000 -0.00138 -0.00134 2.03945 A9 2.13842 0.00012 0.00000 0.00002 0.00000 2.13842 A10 0.44406 0.00034 0.00000 0.00446 0.00447 0.44853 A11 1.60189 -0.00026 0.00000 -0.00150 -0.00148 1.60041 A12 2.04373 0.00008 0.00000 0.00233 0.00231 2.04604 A13 2.00772 0.00022 0.00000 0.00375 0.00374 2.01146 A14 2.04864 0.00004 0.00000 -0.00018 -0.00018 2.04847 A15 2.13508 0.00012 0.00000 -0.00066 -0.00066 2.13442 A16 0.68348 0.00010 0.00000 -0.00119 -0.00118 0.68230 A17 1.67944 -0.00041 0.00000 0.00090 0.00091 1.68035 A18 2.04639 -0.00018 0.00000 0.00191 0.00191 2.04830 A19 1.80925 -0.00005 0.00000 -0.00068 -0.00068 1.80857 A20 1.77915 0.00006 0.00000 0.00049 0.00049 1.77965 A21 1.57368 0.00007 0.00000 -0.00321 -0.00321 1.57047 A22 2.09031 0.00000 0.00000 0.00125 0.00125 2.09156 A23 2.07572 -0.00001 0.00000 0.00001 0.00000 2.07572 A24 1.99803 -0.00003 0.00000 0.00037 0.00037 1.99841 A25 1.54072 0.00007 0.00000 0.00455 0.00455 1.54527 A26 1.65297 0.00014 0.00000 0.00082 0.00084 1.65381 A27 1.51847 -0.00039 0.00000 -0.00760 -0.00761 1.51086 A28 2.26710 -0.00014 0.00000 0.00097 0.00096 2.26806 A29 2.13014 -0.00013 0.00000 -0.00010 -0.00009 2.13005 A30 1.88595 0.00027 0.00000 -0.00087 -0.00087 1.88508 A31 1.64398 0.00027 0.00000 0.00375 0.00376 1.64774 A32 1.88260 0.00015 0.00000 0.00433 0.00432 1.88692 A33 1.08401 -0.00049 0.00000 -0.00611 -0.00610 1.07790 A34 2.26659 -0.00026 0.00000 -0.00100 -0.00102 2.26558 A35 1.88590 0.00039 0.00000 0.00204 0.00205 1.88795 A36 2.13066 -0.00013 0.00000 -0.00102 -0.00101 2.12965 A37 2.08831 -0.00007 0.00000 -0.00033 -0.00033 2.08798 A38 2.07568 0.00008 0.00000 0.00150 0.00150 2.07718 A39 1.80997 -0.00004 0.00000 -0.00032 -0.00031 1.80965 A40 1.99936 0.00000 0.00000 0.00061 0.00061 1.99997 A41 1.78498 -0.00002 0.00000 -0.00122 -0.00123 1.78375 A42 1.56847 0.00004 0.00000 -0.00186 -0.00186 1.56660 A43 1.80170 0.00008 0.00000 -0.00116 -0.00115 1.80055 A44 2.09596 -0.00003 0.00000 0.00108 0.00108 2.09704 A45 2.07197 0.00000 0.00000 -0.00018 -0.00018 2.07179 A46 1.77713 -0.00008 0.00000 -0.00087 -0.00087 1.77626 A47 1.58534 -0.00002 0.00000 -0.00203 -0.00204 1.58330 A48 1.99512 0.00005 0.00000 0.00115 0.00114 1.99627 A49 1.87917 -0.00008 0.00000 -0.00031 -0.00031 1.87886 A50 2.26334 0.00002 0.00000 -0.00027 -0.00026 2.26308 A51 2.14063 0.00007 0.00000 0.00058 0.00059 2.14122 A52 1.87812 -0.00003 0.00000 -0.00097 -0.00098 1.87714 A53 2.26433 0.00010 0.00000 0.00071 0.00071 2.26504 A54 2.14071 -0.00007 0.00000 0.00027 0.00027 2.14098 A55 1.89556 -0.00056 0.00000 0.00012 0.00012 1.89568 D1 -1.34838 0.00034 0.00000 0.00856 0.00856 -1.33982 D2 -1.64393 0.00008 0.00000 -0.00143 -0.00145 -1.64539 D3 1.12075 -0.00007 0.00000 0.00195 0.00195 1.12270 D4 0.61156 0.00030 0.00000 0.00740 0.00741 0.61897 D5 0.31601 0.00003 0.00000 -0.00260 -0.00261 0.31340 D6 3.08070 -0.00011 0.00000 0.00079 0.00079 3.08149 D7 -3.05975 0.00020 0.00000 0.00997 0.00998 -3.04978 D8 2.92788 -0.00006 0.00000 -0.00002 -0.00004 2.92784 D9 -0.59062 -0.00020 0.00000 0.00336 0.00336 -0.58726 D10 0.01216 -0.00004 0.00000 0.00002 0.00002 0.01218 D11 2.19386 -0.00004 0.00000 0.00133 0.00133 2.19519 D12 -2.08053 -0.00005 0.00000 0.00101 0.00101 -2.07952 D13 -2.16880 0.00006 0.00000 0.00050 0.00050 -2.16830 D14 0.01289 0.00006 0.00000 0.00182 0.00182 0.01471 D15 2.02169 0.00006 0.00000 0.00150 0.00150 2.02319 D16 2.10557 0.00000 0.00000 -0.00030 -0.00030 2.10528 D17 -1.99592 0.00001 0.00000 0.00102 0.00102 -1.99490 D18 0.01288 0.00000 0.00000 0.00070 0.00070 0.01358 D19 -1.81038 -0.00011 0.00000 -0.00071 -0.00071 -1.81109 D20 0.45671 -0.00024 0.00000 0.00066 0.00066 0.45737 D21 2.33967 0.00000 0.00000 -0.00076 -0.00076 2.33891 D22 -1.16127 0.00011 0.00000 0.01761 0.01759 -1.14368 D23 1.10582 -0.00003 0.00000 0.01898 0.01896 1.12477 D24 2.98878 0.00022 0.00000 0.01756 0.01754 3.00632 D25 1.88450 0.00015 0.00000 0.00438 0.00439 1.88888 D26 -2.13161 0.00002 0.00000 0.00575 0.00576 -2.12585 D27 -0.24864 0.00026 0.00000 0.00433 0.00434 -0.24431 D28 -1.13500 0.00010 0.00000 -0.00133 -0.00133 -1.13633 D29 -3.09501 0.00016 0.00000 0.00007 0.00006 -3.09494 D30 0.58214 0.00013 0.00000 -0.00448 -0.00448 0.57767 D31 1.58290 -0.00012 0.00000 -0.00554 -0.00556 1.57734 D32 -0.37710 -0.00007 0.00000 -0.00414 -0.00416 -0.38127 D33 -2.98314 -0.00010 0.00000 -0.00869 -0.00871 -2.99185 D34 1.62909 -0.00011 0.00000 0.00131 0.00134 1.63044 D35 -0.33091 -0.00005 0.00000 0.00271 0.00274 -0.32818 D36 -2.93695 -0.00008 0.00000 -0.00184 -0.00181 -2.93875 D37 0.90320 -0.00023 0.00000 0.00304 0.00305 0.90625 D38 -1.06199 -0.00028 0.00000 0.00229 0.00230 -1.05970 D39 2.61219 -0.00018 0.00000 -0.00117 -0.00117 2.61102 D40 1.66752 -0.00006 0.00000 0.00265 0.00265 1.67016 D41 -0.29768 -0.00010 0.00000 0.00190 0.00189 -0.29578 D42 -2.90669 -0.00001 0.00000 -0.00157 -0.00157 -2.90826 D43 -1.12011 0.00005 0.00000 -0.00120 -0.00120 -1.12131 D44 -3.08531 0.00001 0.00000 -0.00195 -0.00195 -3.08726 D45 0.58887 0.00011 0.00000 -0.00541 -0.00541 0.58346 D46 -1.75712 0.00007 0.00000 0.00382 0.00382 -1.75331 D47 0.58754 -0.00002 0.00000 0.00647 0.00648 0.59402 D48 2.63714 -0.00028 0.00000 0.00291 0.00291 2.64005 D49 2.72289 0.00024 0.00000 0.00865 0.00864 2.73153 D50 -1.21563 0.00015 0.00000 0.01129 0.01130 -1.20433 D51 0.83397 -0.00011 0.00000 0.00773 0.00774 0.84171 D52 0.51431 0.00004 0.00000 0.00566 0.00566 0.51997 D53 2.85898 -0.00005 0.00000 0.00830 0.00832 2.86730 D54 -1.37461 -0.00031 0.00000 0.00475 0.00476 -1.36985 D55 3.07869 -0.00003 0.00000 -0.00034 -0.00035 3.07834 D56 -0.59654 0.00000 0.00000 0.00351 0.00351 -0.59304 D57 1.10666 0.00005 0.00000 0.00159 0.00159 1.10825 D58 0.89797 -0.00004 0.00000 -0.00566 -0.00565 0.89232 D59 -2.77726 -0.00001 0.00000 -0.00181 -0.00180 -2.77906 D60 -1.07405 0.00004 0.00000 -0.00372 -0.00372 -1.07777 D61 0.29063 0.00004 0.00000 -0.00379 -0.00379 0.28684 D62 2.89858 0.00007 0.00000 0.00006 0.00006 2.89864 D63 -1.68140 0.00012 0.00000 -0.00185 -0.00186 -1.68325 D64 0.46041 0.00006 0.00000 0.00014 0.00012 0.46053 D65 -1.59062 -0.00028 0.00000 -0.00910 -0.00910 -1.59972 D66 1.54255 -0.00040 0.00000 -0.00526 -0.00527 1.53728 D67 2.06074 0.00025 0.00000 0.00688 0.00688 2.06761 D68 0.00971 -0.00009 0.00000 -0.00235 -0.00234 0.00736 D69 -3.14031 -0.00021 0.00000 0.00149 0.00149 -3.13882 D70 -1.08204 0.00040 0.00000 0.00795 0.00793 -1.07410 D71 -3.13306 0.00006 0.00000 -0.00129 -0.00129 -3.13435 D72 0.00010 -0.00006 0.00000 0.00255 0.00255 0.00265 D73 -1.64753 0.00005 0.00000 -0.00015 -0.00016 -1.64769 D74 1.48504 0.00002 0.00000 0.00084 0.00083 1.48587 D75 3.13323 0.00019 0.00000 -0.00075 -0.00075 3.13248 D76 -0.01740 0.00017 0.00000 0.00024 0.00025 -0.01715 D77 -0.00730 0.00005 0.00000 -0.00171 -0.00171 -0.00900 D78 3.12526 0.00003 0.00000 -0.00072 -0.00071 3.12455 D79 1.49229 -0.00004 0.00000 -0.00151 -0.00152 1.49077 D80 -1.64193 -0.00005 0.00000 -0.00130 -0.00130 -1.64324 D81 0.00711 0.00004 0.00000 -0.00257 -0.00257 0.00454 D82 -3.12711 0.00004 0.00000 -0.00235 -0.00235 -3.12947 D83 3.14107 -0.00007 0.00000 0.00091 0.00091 -3.14121 D84 0.00685 -0.00007 0.00000 0.00112 0.00112 0.00797 D85 0.01599 -0.00008 0.00000 -0.00048 -0.00048 0.01551 D86 2.19987 -0.00012 0.00000 -0.00015 -0.00014 2.19973 D87 -2.07497 -0.00009 0.00000 0.00045 0.00045 -2.07452 D88 -2.16639 0.00002 0.00000 0.00058 0.00058 -2.16581 D89 0.01749 -0.00002 0.00000 0.00091 0.00091 0.01841 D90 2.02583 0.00002 0.00000 0.00151 0.00151 2.02734 D91 2.10729 0.00001 0.00000 0.00051 0.00051 2.10780 D92 -1.99202 -0.00003 0.00000 0.00085 0.00085 -1.99117 D93 0.01632 0.00000 0.00000 0.00144 0.00144 0.01777 D94 0.01177 -0.00003 0.00000 0.00006 0.00006 0.01182 D95 -3.12157 -0.00001 0.00000 -0.00085 -0.00085 -3.12242 D96 -0.01170 0.00000 0.00000 0.00145 0.00145 -0.01025 D97 3.12316 0.00001 0.00000 0.00126 0.00126 3.12442 Item Value Threshold Converged? Maximum Force 0.003022 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.037891 0.001800 NO RMS Displacement 0.009565 0.001200 NO Predicted change in Energy=-1.445586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785405 -1.346070 0.370163 2 6 0 -0.402990 -1.372260 0.206503 3 6 0 -0.932230 1.361855 0.848016 4 6 0 -2.192342 0.768469 0.879168 5 1 0 -2.435904 -1.498910 -0.487219 6 1 0 -2.208735 -1.665012 1.318657 7 1 0 -2.936578 1.040177 0.135068 8 1 0 -2.603903 0.458601 1.835857 9 6 0 2.224069 -0.329920 -2.420859 10 1 0 2.322133 -1.371770 -2.695579 11 6 0 1.466384 0.633365 -2.959315 12 1 0 0.773475 0.587292 -3.790050 13 1 0 -0.636189 1.862484 -0.075269 14 1 0 -0.024507 -1.246271 -0.808939 15 6 0 0.080876 1.005704 1.736902 16 1 0 1.065961 1.453810 1.636475 17 1 0 -0.184341 0.719346 2.750937 18 6 0 0.480226 -1.113915 1.252711 19 1 0 1.551733 -1.102003 1.072122 20 1 0 0.198265 -1.411141 2.259278 21 6 0 2.989618 0.264880 -1.288260 22 6 0 1.710093 1.893691 -2.202783 23 8 0 2.646891 1.612942 -1.208488 24 8 0 3.765887 -0.251290 -0.534796 25 8 0 1.229286 2.981114 -2.349793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392315 0.000000 3 C 2.879081 2.857799 0.000000 4 C 2.212681 2.870014 1.393184 0.000000 5 H 1.087020 2.151750 3.496836 2.658448 0.000000 6 H 1.086542 2.140865 3.318567 2.472902 1.827672 7 H 2.659820 3.499146 2.151554 1.086921 2.661744 8 H 2.464759 3.294065 2.141539 1.086579 3.042492 9 C 4.989815 3.858879 4.848698 5.621506 5.178885 10 H 5.125554 3.981002 5.533592 6.143283 5.247088 11 C 5.057441 4.188018 4.558488 5.304572 5.087800 12 H 5.252916 4.603950 5.002103 5.534482 5.055793 13 H 3.437139 3.255356 1.091203 2.128246 3.835055 14 H 2.121557 1.090984 3.220525 3.407109 2.445847 15 C 3.298761 2.868965 1.394039 2.441210 4.189748 16 H 4.192036 3.491320 2.150091 3.414637 5.048930 17 H 3.535172 3.301025 2.143190 2.745542 4.525025 18 C 2.442513 1.393328 2.878931 3.290216 3.417512 19 H 3.418889 2.154826 3.505836 4.189748 4.300038 20 H 2.740062 2.139370 3.310466 3.517159 3.806546 21 C 5.305316 4.052695 4.598687 5.639509 5.760982 22 C 5.416143 4.575611 4.070883 5.098386 5.625139 23 O 5.558160 4.496155 4.135500 5.337567 6.003221 24 O 5.730125 4.380141 5.156230 6.208035 6.326218 25 O 5.933889 5.305736 4.185705 5.198993 6.080577 6 7 8 9 10 6 H 0.000000 7 H 3.041165 0.000000 8 H 2.221122 1.828001 0.000000 9 C 5.951152 5.919646 6.484653 0.000000 10 H 6.060433 6.440815 6.939020 1.081915 0.000000 11 C 6.090163 5.396923 6.292174 1.338634 2.196004 12 H 6.329719 5.419977 6.563085 2.195492 2.726561 13 H 4.105990 2.451983 3.081426 4.299943 5.106671 14 H 3.077801 3.820883 4.068762 2.914461 3.013616 15 C 3.542593 3.416444 2.741743 4.864581 5.506587 16 H 4.533398 4.294838 3.807637 4.580925 5.322458 17 H 3.440168 3.810579 2.599931 5.800765 6.349781 18 C 2.745645 4.190917 3.510658 4.141348 4.364414 19 H 3.810364 5.060824 4.504230 3.639927 3.855109 20 H 2.596703 4.510928 3.395198 5.213119 5.391008 21 C 6.127265 6.143838 6.409768 1.490850 2.259359 22 C 6.357839 5.271203 6.081172 2.292635 3.358672 23 O 6.380325 5.771337 6.178299 2.328806 3.350435 24 O 6.413268 6.858545 6.833606 2.437338 2.829997 25 O 6.845728 5.224576 6.210964 3.457974 4.501275 11 12 13 14 15 11 C 0.000000 12 H 1.082758 0.000000 13 H 3.774820 4.172873 0.000000 14 H 3.221786 3.589673 3.252197 0.000000 15 C 4.910471 5.585872 2.128901 3.400560 0.000000 16 H 4.685591 5.503052 2.448346 3.802580 1.086866 17 H 5.944684 6.612062 3.081943 4.069634 1.086558 18 C 4.665476 5.330060 3.445121 2.126658 2.210589 19 H 4.389906 5.205778 3.858975 2.458401 2.654766 20 H 5.746464 6.396794 4.106463 3.080709 2.475438 21 C 2.290950 3.357707 4.143690 3.405624 4.261597 22 C 1.490019 2.259060 3.167385 3.848506 4.354766 23 O 2.327781 3.350539 3.482108 3.933333 3.953289 24 O 3.456678 4.500492 4.904842 3.928387 4.507766 25 O 2.437141 2.830634 3.147188 4.670868 4.682111 16 17 18 19 20 16 H 0.000000 17 H 1.828857 0.000000 18 C 2.661498 2.459100 0.000000 19 H 2.662076 3.024844 1.086684 0.000000 20 H 3.057569 2.219705 1.086748 1.826685 0.000000 21 C 3.697038 5.157099 3.828141 3.083389 4.815156 22 C 3.917691 5.432063 4.743280 4.441201 5.754783 23 O 3.258600 4.948882 4.264703 3.710995 5.212125 24 O 3.861526 5.229004 3.838603 2.865027 4.677610 25 O 4.271962 5.755986 5.505305 5.337163 6.449685 21 22 23 24 25 21 C 0.000000 22 C 2.264192 0.000000 23 O 1.393233 1.394645 0.000000 24 O 1.198637 3.407259 2.276263 0.000000 25 O 3.406398 1.198029 2.276856 4.491880 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958631 -0.417526 -1.360595 2 6 0 -1.823205 -1.087092 -0.912229 3 6 0 -1.920746 1.225936 0.763302 4 6 0 -3.040074 1.366477 -0.054203 5 1 0 -2.968451 0.030001 -2.351168 6 1 0 -3.933233 -0.736111 -1.001112 7 1 0 -3.082041 2.175069 -0.779334 8 1 0 -4.008472 1.047034 0.321051 9 6 0 2.013787 -0.806208 -1.211467 10 1 0 1.991136 -1.626859 -1.916136 11 6 0 2.011706 0.514506 -1.429756 12 1 0 1.980708 1.062832 -2.362892 13 1 0 -1.011565 1.749521 0.463347 14 1 0 -0.890594 -0.884221 -1.440741 15 6 0 -1.785000 0.171883 1.665460 16 1 0 -0.867859 0.070906 2.239860 17 1 0 -2.671808 -0.218354 2.157288 18 6 0 -1.725598 -1.619546 0.371644 19 1 0 -0.804838 -2.096881 0.696041 20 1 0 -2.623257 -2.008095 0.845205 21 6 0 2.055243 -1.029741 0.261947 22 6 0 2.055416 1.203779 -0.109472 23 8 0 2.088769 0.219457 0.877965 24 8 0 2.053970 -2.056538 0.880345 25 8 0 2.056372 2.374624 0.144290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0463488 0.4938359 0.4348659 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 755.3911421530 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001882 -0.000329 0.000195 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833918836 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 -0.000052480 0.000593976 0.000124767 2 6 -0.000162757 -0.001445443 0.000493794 3 6 -0.000405324 0.000351297 0.000677096 4 6 0.000332952 0.000154097 0.000000260 5 1 0.000103383 -0.000141832 -0.000018595 6 1 -0.000062067 -0.000110559 0.000000090 7 1 -0.000081302 0.000195435 0.000056937 8 1 -0.000026736 0.000080413 0.000052836 9 6 -0.001037400 0.003003189 -0.001503668 10 1 -0.000242985 -0.000194509 -0.000002172 11 6 0.001658981 -0.002317810 0.000092053 12 1 0.000373102 -0.000013238 0.000204663 13 1 0.000085826 -0.000225399 -0.000082119 14 1 0.000009598 -0.000153641 -0.000077326 15 6 0.000036910 0.000112115 -0.000379993 16 1 0.000003414 0.000016528 -0.000004996 17 1 -0.000077690 0.000012444 -0.000033735 18 6 -0.000161361 0.000284955 -0.000290427 19 1 0.000014355 0.000027810 -0.000105248 20 1 0.000037718 0.000011692 -0.000008976 21 6 0.000004662 -0.000041697 0.000320155 22 6 -0.000353069 -0.000144034 0.000590314 23 8 -0.000000531 -0.000178219 0.000153172 24 8 -0.000191801 0.000366998 -0.000283518 25 8 0.000194600 -0.000244569 0.000024632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003003189 RMS 0.000588258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002774476 RMS 0.000263566 Search for a saddle point. Step number 119 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01437 0.00044 0.00179 0.00425 0.00780 Eigenvalues --- 0.00953 0.01243 0.01338 0.01565 0.01736 Eigenvalues --- 0.02346 0.02814 0.02894 0.03251 0.03373 Eigenvalues --- 0.03882 0.04078 0.04304 0.04539 0.04652 Eigenvalues --- 0.05109 0.05212 0.05398 0.05439 0.05641 Eigenvalues --- 0.05857 0.06160 0.06286 0.06740 0.06930 Eigenvalues --- 0.07037 0.07360 0.07753 0.09414 0.10082 Eigenvalues --- 0.10295 0.10756 0.10876 0.13770 0.14138 Eigenvalues --- 0.15907 0.17353 0.17948 0.20496 0.21534 Eigenvalues --- 0.23885 0.25575 0.27914 0.28106 0.28186 Eigenvalues --- 0.28261 0.28570 0.28895 0.29082 0.29246 Eigenvalues --- 0.29365 0.29375 0.29396 0.30117 0.31727 Eigenvalues --- 0.32350 0.36100 0.38332 0.42456 0.42739 Eigenvalues --- 0.43942 0.70927 0.80691 4.53372 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 -0.41518 0.26928 -0.21838 -0.20712 -0.20579 D20 R9 D45 D36 D4 1 -0.20399 -0.20074 0.17667 -0.17630 0.17078 RFO step: Lambda0=3.503717511D-07 Lambda=-8.07215828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03856786 RMS(Int)= 0.00082714 Iteration 2 RMS(Cart)= 0.00084857 RMS(Int)= 0.00030898 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00030897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63109 0.00008 0.00000 -0.00438 -0.00430 2.62680 R2 4.18136 0.00044 0.00000 0.06259 0.06287 4.24423 R3 2.05417 -0.00003 0.00000 -0.00058 -0.00058 2.05359 R4 2.05327 0.00006 0.00000 0.00070 0.00070 2.05397 R5 7.29223 0.00048 0.00000 -0.01054 -0.01027 7.28195 R6 2.06166 0.00006 0.00000 0.00090 0.00090 2.06256 R7 2.63301 -0.00026 0.00000 -0.00078 -0.00076 2.63225 R8 2.63274 -0.00023 0.00000 -0.00661 -0.00657 2.62616 R9 8.61429 0.00021 0.00000 -0.19272 -0.19313 8.42116 R10 2.06207 -0.00001 0.00000 -0.00028 -0.00028 2.06180 R11 2.63435 -0.00034 0.00000 -0.00233 -0.00232 2.63203 R12 2.05398 0.00007 0.00000 0.00098 0.00098 2.05496 R13 2.05334 0.00003 0.00000 -0.00008 -0.00008 2.05326 R14 2.04452 0.00017 0.00000 0.00394 0.00394 2.04846 R15 2.52965 -0.00277 0.00000 0.00345 0.00317 2.53282 R16 2.81730 0.00020 0.00000 -0.00095 -0.00101 2.81629 R17 2.04612 -0.00040 0.00000 -0.00666 -0.00666 2.03946 R18 2.81573 0.00016 0.00000 0.00114 0.00110 2.81683 R19 2.05388 0.00001 0.00000 -0.00083 -0.00083 2.05305 R20 2.05330 -0.00002 0.00000 -0.00036 -0.00036 2.05293 R21 4.17741 0.00010 0.00000 0.04453 0.04460 4.22201 R22 2.05353 0.00003 0.00000 -0.00021 -0.00021 2.05333 R23 2.05366 -0.00002 0.00000 -0.00033 -0.00033 2.05333 R24 2.63283 -0.00059 0.00000 -0.00644 -0.00632 2.62651 R25 2.26510 -0.00046 0.00000 -0.00127 -0.00127 2.26382 R26 2.63550 -0.00036 0.00000 0.00093 0.00106 2.63655 R27 2.26395 -0.00030 0.00000 -0.00157 -0.00157 2.26238 A1 1.80043 -0.00013 0.00000 -0.01142 -0.01120 1.78923 A2 2.09302 -0.00007 0.00000 0.00555 0.00545 2.09847 A3 2.07594 0.00005 0.00000 0.00488 0.00466 2.08060 A4 1.77803 0.00010 0.00000 -0.00371 -0.00351 1.77452 A5 1.57885 0.00013 0.00000 -0.01051 -0.01082 1.56803 A6 1.99776 -0.00002 0.00000 0.00251 0.00243 2.00019 A7 2.42021 0.00002 0.00000 0.00476 0.00384 2.42405 A8 2.03945 -0.00011 0.00000 0.00545 0.00681 2.04626 A9 2.13842 0.00014 0.00000 0.00647 0.00600 2.14443 A10 0.44853 0.00021 0.00000 0.02496 0.02523 0.47376 A11 1.60041 -0.00029 0.00000 -0.02262 -0.02172 1.57869 A12 2.04604 -0.00008 0.00000 -0.00265 -0.00372 2.04232 A13 2.01146 0.00020 0.00000 0.02738 0.02688 2.03834 A14 2.04847 0.00006 0.00000 0.00410 0.00428 2.05275 A15 2.13442 0.00019 0.00000 0.00505 0.00461 2.13903 A16 0.68230 0.00003 0.00000 -0.01696 -0.01694 0.66536 A17 1.68035 -0.00040 0.00000 0.00283 0.00298 1.68333 A18 2.04830 -0.00027 0.00000 -0.00215 -0.00218 2.04612 A19 1.80857 0.00001 0.00000 -0.00552 -0.00537 1.80320 A20 1.77965 0.00004 0.00000 0.00207 0.00218 1.78183 A21 1.57047 0.00010 0.00000 -0.01587 -0.01606 1.55441 A22 2.09156 -0.00005 0.00000 0.00146 0.00136 2.09291 A23 2.07572 -0.00001 0.00000 0.00399 0.00390 2.07962 A24 1.99841 0.00000 0.00000 0.00427 0.00424 2.00264 A25 1.54527 0.00005 0.00000 0.01123 0.01130 1.55657 A26 1.65381 0.00014 0.00000 0.00259 0.00304 1.65685 A27 1.51086 -0.00031 0.00000 -0.01021 -0.01066 1.50019 A28 2.26806 -0.00021 0.00000 -0.00180 -0.00208 2.26598 A29 2.13005 -0.00009 0.00000 0.00070 0.00082 2.13087 A30 1.88508 0.00030 0.00000 0.00110 0.00123 1.88631 A31 1.64774 0.00014 0.00000 0.01400 0.01397 1.66171 A32 1.88692 0.00016 0.00000 -0.00347 -0.00372 1.88320 A33 1.07790 -0.00048 0.00000 -0.01460 -0.01428 1.06362 A34 2.26558 -0.00011 0.00000 0.00205 0.00203 2.26760 A35 1.88795 0.00007 0.00000 -0.00397 -0.00388 1.88407 A36 2.12965 0.00003 0.00000 0.00192 0.00185 2.13150 A37 2.08798 -0.00002 0.00000 0.00483 0.00480 2.09278 A38 2.07718 -0.00001 0.00000 -0.00067 -0.00080 2.07638 A39 1.80965 -0.00003 0.00000 -0.00676 -0.00654 1.80311 A40 1.99997 0.00003 0.00000 0.00403 0.00402 2.00399 A41 1.78375 0.00001 0.00000 -0.00484 -0.00483 1.77892 A42 1.56660 0.00004 0.00000 -0.00456 -0.00474 1.56187 A43 1.80055 0.00008 0.00000 -0.00381 -0.00357 1.79698 A44 2.09704 -0.00004 0.00000 0.00006 -0.00008 2.09696 A45 2.07179 0.00000 0.00000 0.00413 0.00414 2.07592 A46 1.77626 -0.00006 0.00000 -0.00328 -0.00318 1.77308 A47 1.58330 0.00000 0.00000 -0.00710 -0.00738 1.57592 A48 1.99627 0.00003 0.00000 0.00314 0.00313 1.99940 A49 1.87886 0.00007 0.00000 0.00130 0.00116 1.88002 A50 2.26308 0.00015 0.00000 -0.00028 -0.00021 2.26287 A51 2.14122 -0.00022 0.00000 -0.00103 -0.00096 2.14026 A52 1.87714 0.00015 0.00000 0.00136 0.00124 1.87838 A53 2.26504 -0.00003 0.00000 -0.00050 -0.00044 2.26460 A54 2.14098 -0.00012 0.00000 -0.00085 -0.00079 2.14019 A55 1.89568 -0.00059 0.00000 0.00021 0.00025 1.89593 D1 -1.33982 0.00028 0.00000 0.05057 0.05060 -1.28921 D2 -1.64539 0.00006 0.00000 -0.01319 -0.01412 -1.65950 D3 1.12270 -0.00012 0.00000 0.01428 0.01396 1.13666 D4 0.61897 0.00027 0.00000 0.04044 0.04080 0.65976 D5 0.31340 0.00005 0.00000 -0.02332 -0.02392 0.28947 D6 3.08149 -0.00012 0.00000 0.00414 0.00415 3.08564 D7 -3.04978 0.00019 0.00000 0.06825 0.06861 -2.98116 D8 2.92784 -0.00004 0.00000 0.00449 0.00389 2.93173 D9 -0.58726 -0.00021 0.00000 0.03196 0.03197 -0.55529 D10 0.01218 -0.00003 0.00000 -0.00855 -0.00842 0.00376 D11 2.19519 -0.00007 0.00000 -0.00836 -0.00825 2.18694 D12 -2.07952 -0.00004 0.00000 -0.00749 -0.00742 -2.08694 D13 -2.16830 0.00006 0.00000 -0.00831 -0.00832 -2.17662 D14 0.01471 0.00003 0.00000 -0.00813 -0.00815 0.00656 D15 2.02319 0.00005 0.00000 -0.00725 -0.00732 2.01586 D16 2.10528 0.00004 0.00000 -0.00801 -0.00796 2.09731 D17 -1.99490 0.00000 0.00000 -0.00783 -0.00779 -2.00269 D18 0.01358 0.00002 0.00000 -0.00695 -0.00696 0.00661 D19 -1.81109 -0.00011 0.00000 -0.00142 -0.00134 -1.81242 D20 0.45737 -0.00032 0.00000 -0.00216 -0.00222 0.45514 D21 2.33891 -0.00005 0.00000 -0.00184 -0.00183 2.33707 D22 -1.14368 0.00014 0.00000 0.11483 0.11399 -1.02969 D23 1.12477 -0.00006 0.00000 0.11409 0.11311 1.23788 D24 3.00632 0.00021 0.00000 0.11441 0.11349 3.11981 D25 1.88888 0.00013 0.00000 0.02368 0.02403 1.91291 D26 -2.12585 -0.00007 0.00000 0.02294 0.02314 -2.10271 D27 -0.24431 0.00020 0.00000 0.02326 0.02353 -0.22078 D28 -1.13633 0.00008 0.00000 -0.00831 -0.00817 -1.14450 D29 -3.09494 0.00012 0.00000 -0.00147 -0.00158 -3.09652 D30 0.57767 0.00013 0.00000 -0.01764 -0.01771 0.55995 D31 1.57734 -0.00013 0.00000 -0.02605 -0.02637 1.55098 D32 -0.38127 -0.00009 0.00000 -0.01920 -0.01977 -0.40104 D33 -2.99185 -0.00008 0.00000 -0.03537 -0.03591 -3.02775 D34 1.63044 -0.00010 0.00000 0.02089 0.02195 1.65239 D35 -0.32818 -0.00006 0.00000 0.02773 0.02855 -0.29962 D36 -2.93875 -0.00005 0.00000 0.01156 0.01241 -2.92634 D37 0.90625 -0.00019 0.00000 0.02676 0.02727 0.93353 D38 -1.05970 -0.00022 0.00000 0.02741 0.02774 -1.03196 D39 2.61102 -0.00008 0.00000 0.00595 0.00628 2.61730 D40 1.67016 -0.00010 0.00000 0.01510 0.01516 1.68532 D41 -0.29578 -0.00013 0.00000 0.01575 0.01562 -0.28016 D42 -2.90826 0.00002 0.00000 -0.00571 -0.00583 -2.91409 D43 -1.12131 0.00003 0.00000 -0.00719 -0.00708 -1.12839 D44 -3.08726 0.00000 0.00000 -0.00655 -0.00661 -3.09387 D45 0.58346 0.00015 0.00000 -0.02800 -0.02807 0.55539 D46 -1.75331 -0.00006 0.00000 0.00561 0.00554 -1.74777 D47 0.59402 -0.00004 0.00000 0.01393 0.01377 0.60779 D48 2.64005 -0.00012 0.00000 0.01629 0.01635 2.65640 D49 2.73153 0.00007 0.00000 0.03403 0.03408 2.76561 D50 -1.20433 0.00009 0.00000 0.04235 0.04231 -1.16202 D51 0.84171 0.00001 0.00000 0.04471 0.04489 0.88660 D52 0.51997 0.00000 0.00000 0.02872 0.02886 0.54883 D53 2.86730 0.00002 0.00000 0.03704 0.03709 2.90439 D54 -1.36985 -0.00005 0.00000 0.03939 0.03967 -1.33018 D55 3.07834 -0.00001 0.00000 0.00780 0.00769 3.08603 D56 -0.59304 -0.00001 0.00000 0.02594 0.02579 -0.56725 D57 1.10825 0.00001 0.00000 0.01631 0.01607 1.12432 D58 0.89232 -0.00005 0.00000 -0.03363 -0.03351 0.85881 D59 -2.77906 -0.00005 0.00000 -0.01549 -0.01541 -2.79446 D60 -1.07777 -0.00003 0.00000 -0.02512 -0.02512 -1.10289 D61 0.28684 0.00006 0.00000 -0.01567 -0.01568 0.27115 D62 2.89864 0.00005 0.00000 0.00247 0.00242 2.90106 D63 -1.68325 0.00008 0.00000 -0.00716 -0.00730 -1.69055 D64 0.46053 0.00008 0.00000 0.00077 0.00017 0.46069 D65 -1.59972 -0.00022 0.00000 -0.00923 -0.00958 -1.60930 D66 1.53728 -0.00039 0.00000 -0.00966 -0.01003 1.52725 D67 2.06761 0.00024 0.00000 0.01745 0.01726 2.08487 D68 0.00736 -0.00007 0.00000 0.00744 0.00751 0.01488 D69 -3.13882 -0.00023 0.00000 0.00702 0.00706 -3.13176 D70 -1.07410 0.00035 0.00000 0.01062 0.01034 -1.06376 D71 -3.13435 0.00004 0.00000 0.00061 0.00059 -3.13376 D72 0.00265 -0.00013 0.00000 0.00019 0.00014 0.00279 D73 -1.64769 0.00007 0.00000 0.00040 0.00017 -1.64752 D74 1.48587 0.00001 0.00000 -0.00074 -0.00095 1.48492 D75 3.13248 0.00021 0.00000 -0.00638 -0.00639 3.12609 D76 -0.01715 0.00014 0.00000 -0.00752 -0.00750 -0.02466 D77 -0.00900 0.00011 0.00000 -0.00020 -0.00012 -0.00912 D78 3.12455 0.00005 0.00000 -0.00134 -0.00123 3.12332 D79 1.49077 0.00005 0.00000 0.01337 0.01355 1.50432 D80 -1.64324 -0.00002 0.00000 0.01175 0.01190 -1.63134 D81 0.00454 0.00010 0.00000 -0.00014 -0.00014 0.00440 D82 -3.12947 0.00004 0.00000 -0.00176 -0.00179 -3.13125 D83 -3.14121 -0.00005 0.00000 -0.00052 -0.00055 3.14143 D84 0.00797 -0.00012 0.00000 -0.00214 -0.00220 0.00577 D85 0.01551 -0.00003 0.00000 -0.01019 -0.01008 0.00544 D86 2.19973 -0.00007 0.00000 -0.01314 -0.01301 2.18672 D87 -2.07452 -0.00004 0.00000 -0.01195 -0.01185 -2.08636 D88 -2.16581 0.00001 0.00000 -0.01048 -0.01048 -2.17629 D89 0.01841 -0.00003 0.00000 -0.01342 -0.01341 0.00499 D90 2.02734 -0.00001 0.00000 -0.01223 -0.01225 2.01509 D91 2.10780 -0.00003 0.00000 -0.01307 -0.01305 2.09475 D92 -1.99117 -0.00007 0.00000 -0.01602 -0.01598 -2.00715 D93 0.01777 -0.00004 0.00000 -0.01483 -0.01482 0.00295 D94 0.01182 -0.00005 0.00000 0.00010 0.00003 0.01185 D95 -3.12242 0.00001 0.00000 0.00114 0.00104 -3.12138 D96 -0.01025 -0.00003 0.00000 0.00001 0.00005 -0.01020 D97 3.12442 0.00003 0.00000 0.00149 0.00156 3.12598 Item Value Threshold Converged? Maximum Force 0.002774 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.176771 0.001800 NO RMS Displacement 0.038555 0.001200 NO Predicted change in Energy=-4.674879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784531 -1.377280 0.389948 2 6 0 -0.406089 -1.401751 0.212436 3 6 0 -0.913942 1.360611 0.789092 4 6 0 -2.178275 0.786508 0.845225 5 1 0 -2.447983 -1.548751 -0.453482 6 1 0 -2.199928 -1.652965 1.355775 7 1 0 -2.924674 1.044417 0.097635 8 1 0 -2.583298 0.491471 1.809319 9 6 0 2.203659 -0.315416 -2.406367 10 1 0 2.306325 -1.350703 -2.710819 11 6 0 1.446371 0.661044 -2.925476 12 1 0 0.757879 0.636165 -3.756204 13 1 0 -0.618604 1.843135 -0.143835 14 1 0 -0.032403 -1.318187 -0.809653 15 6 0 0.100457 1.028477 1.683856 16 1 0 1.088565 1.465246 1.568974 17 1 0 -0.163814 0.760028 2.702820 18 6 0 0.493365 -1.125547 1.239540 19 1 0 1.561705 -1.116254 1.041538 20 1 0 0.225258 -1.390444 2.258653 21 6 0 2.965340 0.251257 -1.257555 22 6 0 1.690627 1.901113 -2.135244 23 8 0 2.624523 1.594022 -1.145231 24 8 0 3.737731 -0.283470 -0.514186 25 8 0 1.213510 2.992443 -2.256249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390040 0.000000 3 C 2.900566 2.867245 0.000000 4 C 2.245949 2.886095 1.389706 0.000000 5 H 1.086713 2.152763 3.515915 2.685669 0.000000 6 H 1.086913 2.142007 3.325136 2.492420 1.829154 7 H 2.692580 3.512860 2.149682 1.087437 2.693600 8 H 2.478885 3.297661 2.140798 1.086539 3.049768 9 C 4.985237 3.853444 4.768591 5.566725 5.193519 10 H 5.133281 3.988135 5.474553 6.109400 5.266711 11 C 5.058214 4.187269 4.456286 5.231824 5.114679 12 H 5.263876 4.610643 4.896889 5.460472 5.095035 13 H 3.466321 3.271296 1.091057 2.127739 3.866186 14 H 2.124262 1.091462 3.241767 3.431199 2.452558 15 C 3.318892 2.885771 1.392811 2.440179 4.207715 16 H 4.210076 3.506260 2.151558 3.414197 5.067709 17 H 3.541777 3.306660 2.141436 2.740331 4.528811 18 C 2.444174 1.392928 2.892127 3.308942 3.420080 19 H 3.419064 2.154329 3.511043 4.200773 4.301132 20 H 2.744355 2.141432 3.320496 3.537495 3.811424 21 C 5.284664 4.032350 4.524186 5.582558 5.761131 22 C 5.403811 4.562536 3.953184 5.009385 5.644287 23 O 5.534001 4.472418 4.039408 5.261260 6.007150 24 O 5.701689 4.353134 5.102901 6.163763 6.314085 25 O 5.923267 5.294002 4.057466 5.097990 6.105649 6 7 8 9 10 6 H 0.000000 7 H 3.063338 0.000000 8 H 2.225147 1.830888 0.000000 9 C 5.944268 5.866768 6.429465 0.000000 10 H 6.077407 6.402138 6.908956 1.083998 0.000000 11 C 6.081056 5.328433 6.219748 1.340311 2.198346 12 H 6.334120 5.346021 6.493031 2.194959 2.727299 13 H 4.119724 2.452390 3.082503 4.212310 5.034404 14 H 3.082097 3.843214 4.079331 2.924896 3.014157 15 C 3.548174 3.415812 2.739828 4.791599 5.462556 16 H 4.536836 4.295116 3.806387 4.496391 5.265847 17 H 3.432612 3.806601 2.593139 5.732826 6.313815 18 C 2.746909 4.206623 3.522108 4.107804 4.352340 19 H 3.812701 5.068239 4.511687 3.597429 3.832703 20 H 2.601083 4.529969 3.410497 5.179977 5.387771 21 C 6.093895 6.095728 6.344352 1.490317 2.261096 22 C 6.321005 5.198141 5.984405 2.291225 3.359268 23 O 6.330346 5.713174 6.088216 2.326703 3.350182 24 O 6.374015 6.820942 6.778983 2.436133 2.830743 25 O 6.802801 5.143942 6.099136 3.456134 4.501533 11 12 13 14 15 11 C 0.000000 12 H 1.079235 0.000000 13 H 3.660462 4.049777 0.000000 14 H 3.252819 3.623010 3.283428 0.000000 15 C 4.815852 5.493666 2.126304 3.426671 0.000000 16 H 4.579830 5.399468 2.447639 3.829091 1.086426 17 H 5.854930 6.525630 3.079512 4.083346 1.086366 18 C 4.631143 5.303872 3.458796 2.124320 2.234191 19 H 4.348481 5.170632 3.862232 2.451299 2.673516 20 H 5.707444 6.369406 4.115833 3.079953 2.489407 21 C 2.292848 3.356231 4.076653 3.413244 4.178938 22 C 1.490603 2.257792 3.049855 3.884574 4.227961 23 O 2.329756 3.349482 3.403339 3.956366 3.833338 24 O 3.457854 4.498436 4.861816 3.920695 4.447736 25 O 2.436701 2.830108 3.023218 4.714496 4.540978 16 17 18 19 20 16 H 0.000000 17 H 1.830680 0.000000 18 C 2.678619 2.475573 0.000000 19 H 2.676975 3.042648 1.086574 0.000000 20 H 3.062013 2.230066 1.086574 1.828289 0.000000 21 C 3.603515 5.072969 3.773823 3.020945 4.750469 22 C 3.778054 5.305458 4.688633 4.383272 5.682252 23 O 3.121323 4.824713 4.198217 3.641035 5.123469 24 O 3.796794 5.163339 3.782930 2.801588 4.609934 25 O 4.120713 5.610086 5.449495 5.279966 6.369512 21 22 23 24 25 21 C 0.000000 22 C 2.262136 0.000000 23 O 1.389889 1.395204 0.000000 24 O 1.197964 3.404537 2.272097 0.000000 25 O 3.402999 1.197198 2.276159 4.487548 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982193 -0.481090 -1.316433 2 6 0 -1.835277 -1.131847 -0.876760 3 6 0 -1.848459 1.255100 0.711763 4 6 0 -2.991563 1.385683 -0.067689 5 1 0 -3.028058 -0.072844 -2.322503 6 1 0 -3.945059 -0.762293 -0.897872 7 1 0 -3.046220 2.165274 -0.823843 8 1 0 -3.950532 1.083793 0.344390 9 6 0 1.990592 -0.817684 -1.212998 10 1 0 1.981568 -1.645684 -1.912558 11 6 0 1.977834 0.502346 -1.444930 12 1 0 1.943391 1.041082 -2.379449 13 1 0 -0.942789 1.758093 0.369470 14 1 0 -0.920400 -0.974488 -1.450805 15 6 0 -1.697132 0.243072 1.656655 16 1 0 -0.764527 0.150028 2.206121 17 1 0 -2.574957 -0.120556 2.183332 18 6 0 -1.692399 -1.618107 0.420693 19 1 0 -0.760153 -2.082966 0.729668 20 1 0 -2.572307 -1.976944 0.947611 21 6 0 2.031570 -1.027713 0.261876 22 6 0 2.014028 1.200434 -0.128396 23 8 0 2.053901 0.223422 0.866818 24 8 0 2.036698 -2.048504 0.888835 25 8 0 2.006657 2.372123 0.117316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0453440 0.5068060 0.4427296 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.2733802146 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010446 -0.004275 0.000126 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833871514 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000305642 0.001055458 0.000217493 2 6 0.000457260 -0.002290241 0.000167888 3 6 0.000431761 0.001436827 0.000013757 4 6 -0.001249361 -0.000248355 -0.000185002 5 1 0.000195339 -0.000186408 -0.000158849 6 1 0.000244739 0.000054714 -0.000296347 7 1 0.000138137 -0.000215814 0.000366400 8 1 -0.000007643 0.000237583 -0.000097118 9 6 -0.001952403 0.002479944 -0.003479831 10 1 -0.000481836 0.001103849 0.000633581 11 6 0.004808124 -0.003248788 0.003698093 12 1 -0.001134327 -0.000062682 -0.001706859 13 1 -0.000352481 -0.000388271 -0.000230293 14 1 -0.000813385 0.000333576 0.000004259 15 6 0.000648210 -0.001855716 0.000184825 16 1 0.000006974 0.000167442 -0.000042505 17 1 0.000156247 0.000004031 0.000121147 18 6 -0.000066615 0.001746560 0.000477839 19 1 -0.000087154 -0.000268735 0.000151544 20 1 -0.000039043 0.000091058 -0.000028675 21 6 -0.000469235 -0.000640303 -0.000328483 22 6 -0.000231039 -0.001057841 0.000103053 23 8 -0.000605963 0.001352363 -0.000088467 24 8 0.001060412 -0.000669356 0.000597752 25 8 -0.000351078 0.001069107 -0.000095202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808124 RMS 0.001168648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004160370 RMS 0.000458427 Search for a saddle point. Step number 120 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01434 0.00121 0.00181 0.00424 0.00777 Eigenvalues --- 0.00941 0.01240 0.01340 0.01569 0.01744 Eigenvalues --- 0.02332 0.02816 0.02896 0.03263 0.03364 Eigenvalues --- 0.03877 0.04064 0.04299 0.04525 0.04656 Eigenvalues --- 0.05107 0.05190 0.05386 0.05429 0.05635 Eigenvalues --- 0.05856 0.06178 0.06282 0.06717 0.06927 Eigenvalues --- 0.07020 0.07340 0.07855 0.09399 0.10088 Eigenvalues --- 0.10287 0.10761 0.10894 0.13752 0.14162 Eigenvalues --- 0.15919 0.17247 0.17929 0.20455 0.21545 Eigenvalues --- 0.23891 0.25606 0.27945 0.28117 0.28193 Eigenvalues --- 0.28261 0.28570 0.28895 0.29083 0.29245 Eigenvalues --- 0.29365 0.29375 0.29397 0.30135 0.31735 Eigenvalues --- 0.32350 0.36078 0.38315 0.42457 0.42746 Eigenvalues --- 0.43936 0.70952 0.80693 4.53900 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 0.42227 -0.26309 0.21520 0.20480 0.20360 D20 D45 D36 R9 D39 1 0.20182 -0.18029 0.17675 0.17589 -0.16856 RFO step: Lambda0=3.544913756D-06 Lambda=-1.44864257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896588 RMS(Int)= 0.00015286 Iteration 2 RMS(Cart)= 0.00019652 RMS(Int)= 0.00006119 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62680 0.00002 0.00000 0.00271 0.00273 2.62953 R2 4.24423 -0.00009 0.00000 -0.03441 -0.03436 4.20987 R3 2.05359 0.00004 0.00000 0.00045 0.00045 2.05404 R4 2.05397 -0.00037 0.00000 -0.00082 -0.00082 2.05314 R5 7.28195 0.00072 0.00000 0.01140 0.01144 7.29340 R6 2.06256 -0.00026 0.00000 -0.00083 -0.00083 2.06174 R7 2.63225 0.00048 0.00000 0.00058 0.00058 2.63284 R8 2.62616 0.00091 0.00000 0.00493 0.00494 2.63110 R9 8.42116 0.00029 0.00000 0.09641 0.09634 8.51750 R10 2.06180 -0.00007 0.00000 -0.00014 -0.00014 2.06166 R11 2.63203 0.00094 0.00000 0.00188 0.00189 2.63392 R12 2.05496 -0.00040 0.00000 -0.00103 -0.00103 2.05393 R13 2.05326 -0.00015 0.00000 -0.00020 -0.00020 2.05306 R14 2.04846 -0.00128 0.00000 -0.00402 -0.00402 2.04444 R15 2.53282 -0.00416 0.00000 -0.00212 -0.00218 2.53064 R16 2.81629 0.00038 0.00000 0.00066 0.00065 2.81694 R17 2.03946 0.00204 0.00000 0.00670 0.00670 2.04616 R18 2.81683 0.00010 0.00000 -0.00127 -0.00128 2.81556 R19 2.05305 0.00008 0.00000 0.00062 0.00062 2.05366 R20 2.05293 0.00008 0.00000 0.00034 0.00034 2.05327 R21 4.22201 -0.00081 0.00000 -0.02492 -0.02490 4.19711 R22 2.05333 -0.00012 0.00000 0.00011 0.00011 2.05344 R23 2.05333 -0.00004 0.00000 0.00020 0.00020 2.05353 R24 2.62651 0.00091 0.00000 0.00628 0.00630 2.63281 R25 2.26382 0.00136 0.00000 0.00147 0.00147 2.26529 R26 2.63655 -0.00056 0.00000 -0.00117 -0.00114 2.63541 R27 2.26238 0.00112 0.00000 0.00163 0.00163 2.26401 A1 1.78923 0.00028 0.00000 0.00747 0.00752 1.79675 A2 2.09847 -0.00016 0.00000 -0.00357 -0.00361 2.09486 A3 2.08060 -0.00007 0.00000 -0.00316 -0.00324 2.07736 A4 1.77452 -0.00004 0.00000 0.00225 0.00230 1.77681 A5 1.56803 -0.00002 0.00000 0.00591 0.00585 1.57388 A6 2.00019 0.00013 0.00000 -0.00075 -0.00078 1.99941 A7 2.42405 -0.00020 0.00000 -0.00094 -0.00108 2.42297 A8 2.04626 -0.00055 0.00000 -0.00651 -0.00624 2.04003 A9 2.14443 0.00002 0.00000 -0.00391 -0.00402 2.14041 A10 0.47376 0.00041 0.00000 -0.00912 -0.00894 0.46482 A11 1.57869 0.00003 0.00000 0.00933 0.00951 1.58820 A12 2.04232 0.00045 0.00000 0.00520 0.00493 2.04725 A13 2.03834 0.00024 0.00000 -0.01156 -0.01169 2.02665 A14 2.05275 -0.00007 0.00000 -0.00352 -0.00349 2.04926 A15 2.13903 0.00003 0.00000 -0.00288 -0.00300 2.13603 A16 0.66536 0.00011 0.00000 0.01037 0.01037 0.67574 A17 1.68333 -0.00038 0.00000 -0.00397 -0.00395 1.67938 A18 2.04612 0.00000 0.00000 0.00298 0.00299 2.04911 A19 1.80320 -0.00038 0.00000 0.00258 0.00261 1.80581 A20 1.78183 0.00004 0.00000 -0.00070 -0.00067 1.78115 A21 1.55441 0.00030 0.00000 0.00904 0.00900 1.56341 A22 2.09291 0.00015 0.00000 -0.00050 -0.00053 2.09238 A23 2.07962 -0.00002 0.00000 -0.00229 -0.00231 2.07731 A24 2.00264 -0.00011 0.00000 -0.00250 -0.00251 2.00013 A25 1.55657 -0.00006 0.00000 -0.00425 -0.00422 1.55234 A26 1.65685 0.00017 0.00000 -0.00365 -0.00357 1.65328 A27 1.50019 -0.00021 0.00000 0.00449 0.00439 1.50458 A28 2.26598 -0.00012 0.00000 0.00219 0.00213 2.26811 A29 2.13087 -0.00025 0.00000 -0.00084 -0.00082 2.13005 A30 1.88631 0.00037 0.00000 -0.00132 -0.00129 1.88502 A31 1.66171 0.00038 0.00000 -0.00479 -0.00479 1.65692 A32 1.88320 -0.00003 0.00000 0.00298 0.00293 1.88613 A33 1.06362 -0.00023 0.00000 0.00617 0.00625 1.06987 A34 2.26760 -0.00037 0.00000 -0.00160 -0.00160 2.26600 A35 1.88407 0.00074 0.00000 0.00361 0.00362 1.88769 A36 2.13150 -0.00038 0.00000 -0.00199 -0.00201 2.12949 A37 2.09278 -0.00009 0.00000 -0.00293 -0.00295 2.08983 A38 2.07638 0.00009 0.00000 0.00075 0.00072 2.07710 A39 1.80311 0.00003 0.00000 0.00442 0.00447 1.80758 A40 2.00399 -0.00003 0.00000 -0.00250 -0.00251 2.00149 A41 1.77892 -0.00002 0.00000 0.00263 0.00263 1.78154 A42 1.56187 0.00005 0.00000 0.00250 0.00246 1.56432 A43 1.79698 0.00011 0.00000 0.00238 0.00242 1.79940 A44 2.09696 -0.00004 0.00000 0.00056 0.00053 2.09750 A45 2.07592 0.00002 0.00000 -0.00283 -0.00283 2.07309 A46 1.77308 -0.00002 0.00000 0.00226 0.00226 1.77534 A47 1.57592 -0.00001 0.00000 0.00355 0.00352 1.57944 A48 1.99940 -0.00003 0.00000 -0.00191 -0.00192 1.99749 A49 1.88002 -0.00028 0.00000 -0.00103 -0.00106 1.87896 A50 2.26287 -0.00003 0.00000 0.00026 0.00028 2.26315 A51 2.14026 0.00032 0.00000 0.00078 0.00079 2.14105 A52 1.87838 0.00002 0.00000 -0.00105 -0.00107 1.87731 A53 2.26460 0.00009 0.00000 0.00019 0.00020 2.26481 A54 2.14019 -0.00010 0.00000 0.00085 0.00086 2.14105 A55 1.89593 -0.00085 0.00000 -0.00021 -0.00020 1.89573 D1 -1.28921 0.00025 0.00000 -0.02278 -0.02280 -1.31201 D2 -1.65950 0.00007 0.00000 0.00742 0.00722 -1.65228 D3 1.13666 -0.00009 0.00000 -0.00894 -0.00900 1.12766 D4 0.65976 0.00033 0.00000 -0.01631 -0.01626 0.64351 D5 0.28947 0.00014 0.00000 0.01389 0.01376 0.30323 D6 3.08564 -0.00001 0.00000 -0.00247 -0.00246 3.08318 D7 -2.98116 0.00014 0.00000 -0.03326 -0.03319 -3.01435 D8 2.93173 -0.00005 0.00000 -0.00306 -0.00317 2.92856 D9 -0.55529 -0.00021 0.00000 -0.01941 -0.01939 -0.57468 D10 0.00376 0.00003 0.00000 0.00530 0.00533 0.00909 D11 2.18694 0.00005 0.00000 0.00553 0.00556 2.19250 D12 -2.08694 0.00001 0.00000 0.00498 0.00499 -2.08194 D13 -2.17662 0.00010 0.00000 0.00526 0.00525 -2.17137 D14 0.00656 0.00013 0.00000 0.00549 0.00548 0.01204 D15 2.01586 0.00009 0.00000 0.00494 0.00492 2.02078 D16 2.09731 -0.00002 0.00000 0.00447 0.00449 2.10180 D17 -2.00269 0.00001 0.00000 0.00471 0.00472 -1.99797 D18 0.00661 -0.00004 0.00000 0.00415 0.00415 0.01077 D19 -1.81242 -0.00002 0.00000 -0.00334 -0.00333 -1.81575 D20 0.45514 -0.00013 0.00000 -0.00176 -0.00177 0.45337 D21 2.33707 0.00022 0.00000 -0.00261 -0.00262 2.33446 D22 -1.02969 -0.00005 0.00000 -0.05969 -0.05983 -1.08952 D23 1.23788 -0.00017 0.00000 -0.05812 -0.05828 1.17960 D24 3.11981 0.00018 0.00000 -0.05897 -0.05912 3.06069 D25 1.91291 0.00024 0.00000 -0.01214 -0.01209 1.90082 D26 -2.10271 0.00012 0.00000 -0.01056 -0.01053 -2.11324 D27 -0.22078 0.00047 0.00000 -0.01141 -0.01137 -0.23215 D28 -1.14450 0.00010 0.00000 0.00538 0.00540 -1.13910 D29 -3.09652 0.00006 0.00000 0.00058 0.00057 -3.09595 D30 0.55995 0.00016 0.00000 0.01012 0.01011 0.57007 D31 1.55098 -0.00020 0.00000 0.01245 0.01239 1.56336 D32 -0.40104 -0.00024 0.00000 0.00764 0.00755 -0.39349 D33 -3.02775 -0.00014 0.00000 0.01718 0.01710 -3.01066 D34 1.65239 -0.00024 0.00000 -0.01309 -0.01295 1.63944 D35 -0.29962 -0.00028 0.00000 -0.01790 -0.01778 -0.31741 D36 -2.92634 -0.00018 0.00000 -0.00836 -0.00824 -2.93458 D37 0.93353 -0.00025 0.00000 -0.01559 -0.01548 0.91805 D38 -1.03196 -0.00011 0.00000 -0.01632 -0.01625 -1.04821 D39 2.61730 -0.00012 0.00000 -0.00406 -0.00399 2.61331 D40 1.68532 -0.00009 0.00000 -0.00698 -0.00695 1.67837 D41 -0.28016 0.00005 0.00000 -0.00771 -0.00773 -0.28789 D42 -2.91409 0.00004 0.00000 0.00455 0.00453 -2.90956 D43 -1.12839 0.00005 0.00000 0.00447 0.00449 -1.12389 D44 -3.09387 0.00019 0.00000 0.00374 0.00372 -3.09015 D45 0.55539 0.00018 0.00000 0.01600 0.01598 0.57137 D46 -1.74777 0.00008 0.00000 -0.00165 -0.00168 -1.74945 D47 0.60779 -0.00014 0.00000 -0.00476 -0.00481 0.60298 D48 2.65640 -0.00058 0.00000 -0.00794 -0.00794 2.64847 D49 2.76561 0.00045 0.00000 -0.01240 -0.01239 2.75321 D50 -1.16202 0.00023 0.00000 -0.01551 -0.01553 -1.17755 D51 0.88660 -0.00021 0.00000 -0.01869 -0.01866 0.86794 D52 0.54883 -0.00003 0.00000 -0.01531 -0.01526 0.53357 D53 2.90439 -0.00025 0.00000 -0.01842 -0.01840 2.88599 D54 -1.33018 -0.00069 0.00000 -0.02160 -0.02153 -1.35170 D55 3.08603 0.00003 0.00000 -0.00462 -0.00465 3.08138 D56 -0.56725 -0.00004 0.00000 -0.01542 -0.01546 -0.58271 D57 1.12432 0.00007 0.00000 -0.00965 -0.00970 1.11462 D58 0.85881 0.00003 0.00000 0.01629 0.01631 0.87512 D59 -2.79446 -0.00004 0.00000 0.00549 0.00550 -2.78896 D60 -1.10289 0.00007 0.00000 0.01127 0.01126 -1.09163 D61 0.27115 0.00018 0.00000 0.00793 0.00794 0.27909 D62 2.90106 0.00011 0.00000 -0.00287 -0.00287 2.89819 D63 -1.69055 0.00022 0.00000 0.00290 0.00289 -1.68766 D64 0.46069 -0.00006 0.00000 0.00035 0.00022 0.46091 D65 -1.60930 -0.00019 0.00000 0.00182 0.00174 -1.60756 D66 1.52725 -0.00025 0.00000 0.00506 0.00498 1.53222 D67 2.08487 -0.00001 0.00000 -0.00800 -0.00805 2.07682 D68 0.01488 -0.00014 0.00000 -0.00653 -0.00652 0.00835 D69 -3.13176 -0.00019 0.00000 -0.00329 -0.00329 -3.13505 D70 -1.06376 0.00007 0.00000 -0.00311 -0.00317 -1.06693 D71 -3.13376 -0.00006 0.00000 -0.00165 -0.00165 -3.13540 D72 0.00279 -0.00011 0.00000 0.00160 0.00159 0.00438 D73 -1.64752 0.00000 0.00000 0.00159 0.00156 -1.64596 D74 1.48492 0.00005 0.00000 0.00325 0.00321 1.48814 D75 3.12609 0.00017 0.00000 0.00370 0.00370 3.12979 D76 -0.02466 0.00021 0.00000 0.00536 0.00535 -0.01930 D77 -0.00912 0.00009 0.00000 -0.00074 -0.00073 -0.00985 D78 3.12332 0.00014 0.00000 0.00091 0.00093 3.12425 D79 1.50432 0.00003 0.00000 -0.00750 -0.00746 1.49686 D80 -1.63134 -0.00006 0.00000 -0.00638 -0.00634 -1.63768 D81 0.00440 0.00010 0.00000 -0.00191 -0.00191 0.00249 D82 -3.13125 0.00001 0.00000 -0.00079 -0.00080 -3.13205 D83 3.14143 0.00005 0.00000 0.00102 0.00102 -3.14074 D84 0.00577 -0.00004 0.00000 0.00215 0.00214 0.00791 D85 0.00544 -0.00001 0.00000 0.00630 0.00632 0.01175 D86 2.18672 -0.00001 0.00000 0.00886 0.00888 2.19560 D87 -2.08636 -0.00004 0.00000 0.00795 0.00796 -2.07841 D88 -2.17629 0.00008 0.00000 0.00654 0.00654 -2.16975 D89 0.00499 0.00007 0.00000 0.00910 0.00910 0.01409 D90 2.01509 0.00005 0.00000 0.00819 0.00818 2.02328 D91 2.09475 0.00010 0.00000 0.00830 0.00830 2.10305 D92 -2.00715 0.00010 0.00000 0.01085 0.01086 -1.99629 D93 0.00295 0.00007 0.00000 0.00994 0.00994 0.01289 D94 0.01185 -0.00004 0.00000 -0.00048 -0.00050 0.01135 D95 -3.12138 -0.00008 0.00000 -0.00199 -0.00201 -3.12339 D96 -0.01020 -0.00003 0.00000 0.00143 0.00144 -0.00876 D97 3.12598 0.00005 0.00000 0.00040 0.00041 3.12639 Item Value Threshold Converged? Maximum Force 0.004160 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.088302 0.001800 NO RMS Displacement 0.019047 0.001200 NO Predicted change in Energy=-7.303284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786193 -1.360552 0.380982 2 6 0 -0.405647 -1.388189 0.209057 3 6 0 -0.923529 1.361757 0.817860 4 6 0 -2.186332 0.777145 0.863779 5 1 0 -2.443557 -1.523299 -0.469222 6 1 0 -2.204222 -1.658547 1.338522 7 1 0 -2.933058 1.041932 0.119721 8 1 0 -2.592881 0.475569 1.825081 9 6 0 2.217110 -0.322660 -2.414213 10 1 0 2.319164 -1.359953 -2.704141 11 6 0 1.458462 0.646915 -2.941208 12 1 0 0.768102 0.611698 -3.774619 13 1 0 -0.631165 1.853552 -0.111066 14 1 0 -0.033334 -1.283723 -0.811142 15 6 0 0.091845 1.016390 1.708055 16 1 0 1.078465 1.458622 1.598317 17 1 0 -0.170852 0.740190 2.725546 18 6 0 0.486111 -1.119806 1.245323 19 1 0 1.556185 -1.110898 1.056561 20 1 0 0.210469 -1.399906 2.258457 21 6 0 2.978738 0.257835 -1.271840 22 6 0 1.699989 1.897409 -2.168025 23 8 0 2.634044 1.604253 -1.174796 24 8 0 3.754164 -0.267222 -0.523503 25 8 0 1.219696 2.986655 -2.302977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391485 0.000000 3 C 2.888948 2.863747 0.000000 4 C 2.227769 2.878919 1.392319 0.000000 5 H 1.086950 2.152068 3.505797 2.671161 0.000000 6 H 1.086476 2.140948 3.321672 2.481592 1.828527 7 H 2.674974 3.507318 2.151254 1.086892 2.677102 8 H 2.471337 3.296835 2.141626 1.086431 3.046571 9 C 4.991670 3.859501 4.811150 5.598669 5.190986 10 H 5.135362 3.988999 5.507018 6.131618 5.263560 11 C 5.059116 4.188164 4.507269 5.270618 5.103557 12 H 5.261484 4.609437 4.951269 5.501890 5.079234 13 H 3.450603 3.265306 1.090982 2.127796 3.849177 14 H 2.121221 1.091025 3.231820 3.418763 2.446116 15 C 3.307266 2.876890 1.393812 2.441338 4.197478 16 H 4.199514 3.498138 2.150924 3.415092 5.056799 17 H 3.538280 3.304216 2.142927 2.744030 4.527153 18 C 2.443033 1.393236 2.885821 3.299386 3.418395 19 H 3.419097 2.154979 3.509983 4.196225 4.300700 20 H 2.741007 2.140041 3.314824 3.525526 3.807796 21 C 5.296751 4.044319 4.562147 5.613244 5.763499 22 C 5.409733 4.569396 4.010645 5.054732 5.635259 23 O 5.545179 4.484359 4.084827 5.298672 6.005119 24 O 5.719181 4.370039 5.131632 6.189083 6.323957 25 O 5.927665 5.300124 4.119869 5.148912 6.092763 6 7 8 9 10 6 H 0.000000 7 H 3.051109 0.000000 8 H 2.223117 1.828863 0.000000 9 C 5.951116 5.899760 6.461021 0.000000 10 H 6.073985 6.428771 6.929010 1.081873 0.000000 11 C 6.086583 5.367568 6.257815 1.339158 2.196480 12 H 6.335056 5.389766 6.532334 2.196214 2.727476 13 H 4.112256 2.451674 3.081531 4.260640 5.074947 14 H 3.078035 3.831916 4.073826 2.925401 3.020514 15 C 3.544540 3.416650 2.741155 4.827308 5.484107 16 H 4.534343 4.295602 3.807439 4.535403 5.291016 17 H 3.436913 3.809351 2.597515 5.766206 6.331846 18 C 2.745326 4.198905 3.515896 4.126015 4.360736 19 H 3.810522 5.066128 4.508020 3.620001 3.845392 20 H 2.596903 4.518686 3.400587 5.198164 5.392176 21 C 6.111431 6.123773 6.378187 1.490660 2.259150 22 C 6.339050 5.237437 6.032848 2.292756 3.358751 23 O 6.353853 5.743223 6.131389 2.328730 3.350307 24 O 6.395724 6.844456 6.808272 2.437292 2.829923 25 O 6.823608 5.186211 6.154848 3.458147 4.501418 11 12 13 14 15 11 C 0.000000 12 H 1.082780 0.000000 13 H 3.719169 4.113608 0.000000 14 H 3.238827 3.607924 3.269557 0.000000 15 C 4.860021 5.539027 2.129033 3.413583 0.000000 16 H 4.627154 5.448124 2.449652 3.816025 1.086752 17 H 5.897072 6.568888 3.081854 4.077168 1.086546 18 C 4.646914 5.317654 3.453831 2.127379 2.221014 19 H 4.368250 5.189288 3.864688 2.458608 2.663474 20 H 5.725686 6.384004 4.111930 3.081456 2.481029 21 C 2.291159 3.357981 4.114014 3.414853 4.217741 22 C 1.489928 2.258897 3.109225 3.868480 4.287927 23 O 2.327810 3.350521 3.443147 3.948108 3.888341 24 O 3.457049 4.500981 4.888650 3.932067 4.476617 25 O 2.436952 2.830210 3.084491 4.693803 4.608945 16 17 18 19 20 16 H 0.000000 17 H 1.829639 0.000000 18 C 2.669041 2.466221 0.000000 19 H 2.669111 3.032275 1.086632 0.000000 20 H 3.059475 2.223419 1.086681 1.827302 0.000000 21 C 3.645646 5.111915 3.800947 3.052629 4.782721 22 C 3.842416 5.365280 4.714661 4.412317 5.717053 23 O 3.182954 4.881261 4.229786 3.675973 5.165841 24 O 3.826229 5.193934 3.812587 2.835402 4.645433 25 O 4.192246 5.680340 5.476459 5.309394 6.408365 21 22 23 24 25 21 C 0.000000 22 C 2.264189 0.000000 23 O 1.393224 1.394598 0.000000 24 O 1.198741 3.407304 2.276240 0.000000 25 O 3.406455 1.198061 2.276886 4.491968 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.971650 -0.450091 -1.337477 2 6 0 -1.829583 -1.110989 -0.895745 3 6 0 -1.884730 1.240612 0.737650 4 6 0 -3.018398 1.374101 -0.059551 5 1 0 -3.000592 -0.022580 -2.336405 6 1 0 -3.939628 -0.752245 -0.947408 7 1 0 -3.069522 2.168432 -0.799658 8 1 0 -3.980854 1.062259 0.336386 9 6 0 2.005299 -0.812050 -1.212072 10 1 0 1.991633 -1.636092 -1.912941 11 6 0 1.994906 0.508111 -1.436594 12 1 0 1.963476 1.052300 -2.372161 13 1 0 -0.979607 1.756727 0.414203 14 1 0 -0.908067 -0.928048 -1.450432 15 6 0 -1.738456 0.206173 1.660282 16 1 0 -0.812076 0.110341 2.220342 17 1 0 -2.619195 -0.171761 2.172187 18 6 0 -1.707825 -1.619410 0.395684 19 1 0 -0.781510 -2.091388 0.711830 20 1 0 -2.596751 -1.992921 0.896857 21 6 0 2.044516 -1.028360 0.262289 22 6 0 2.033096 1.203396 -0.119398 23 8 0 2.069225 0.223832 0.872596 24 8 0 2.048289 -2.052274 0.885639 25 8 0 2.028691 2.375444 0.128865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0457070 0.5002205 0.4386636 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.7358810832 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005121 0.002071 -0.000388 Ang= -0.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833947405 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -0.000054540 0.000724745 0.000117570 2 6 -0.000300416 -0.001626945 0.000404575 3 6 -0.000572924 0.000417596 0.000652109 4 6 0.000319842 0.000096540 0.000012153 5 1 0.000126663 -0.000146610 -0.000008877 6 1 -0.000068447 -0.000040428 -0.000012954 7 1 -0.000071765 0.000064771 0.000045005 8 1 -0.000036512 0.000096966 0.000061554 9 6 -0.001365404 0.003439854 -0.001769689 10 1 -0.000317858 -0.000243581 0.000037519 11 6 0.002097581 -0.002688844 0.000237803 12 1 0.000377426 -0.000056441 0.000237078 13 1 0.000097380 -0.000286068 -0.000177574 14 1 0.000005309 0.000096203 -0.000029699 15 6 0.000262294 -0.000611937 -0.000355881 16 1 -0.000043277 0.000075760 -0.000013227 17 1 -0.000006016 0.000013937 -0.000043113 18 6 -0.000137451 0.000907527 -0.000078101 19 1 -0.000028796 -0.000068693 -0.000019723 20 1 0.000011642 0.000020628 -0.000045492 21 6 0.000165756 -0.000093900 0.000387222 22 6 -0.000434894 -0.000170691 0.000574496 23 8 0.000050349 -0.000121172 0.000148384 24 8 -0.000282614 0.000437319 -0.000393668 25 8 0.000206674 -0.000236535 0.000032528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003439854 RMS 0.000695708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003317674 RMS 0.000298583 Search for a saddle point. Step number 121 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01423 0.00076 0.00182 0.00423 0.00772 Eigenvalues --- 0.00946 0.01229 0.01340 0.01564 0.01741 Eigenvalues --- 0.02301 0.02805 0.02878 0.03246 0.03370 Eigenvalues --- 0.03882 0.04072 0.04295 0.04533 0.04636 Eigenvalues --- 0.05111 0.05204 0.05397 0.05433 0.05641 Eigenvalues --- 0.05863 0.06141 0.06282 0.06722 0.06928 Eigenvalues --- 0.07038 0.07349 0.07816 0.09417 0.10105 Eigenvalues --- 0.10300 0.10758 0.10860 0.13761 0.14164 Eigenvalues --- 0.15886 0.17309 0.17940 0.20384 0.21558 Eigenvalues --- 0.23892 0.25659 0.27920 0.28108 0.28188 Eigenvalues --- 0.28261 0.28570 0.28895 0.29083 0.29245 Eigenvalues --- 0.29365 0.29375 0.29396 0.30121 0.31731 Eigenvalues --- 0.32353 0.36093 0.38330 0.42453 0.42745 Eigenvalues --- 0.43940 0.70966 0.80694 4.53385 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D19 1 0.41809 -0.26525 0.21686 0.20768 0.20625 D20 R9 D45 D36 D4 1 0.20502 0.18802 -0.17901 0.17518 -0.17024 RFO step: Lambda0=3.563565056D-07 Lambda=-4.09161943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01688729 RMS(Int)= 0.00014365 Iteration 2 RMS(Cart)= 0.00015487 RMS(Int)= 0.00005953 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00005953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62953 0.00002 0.00000 0.00153 0.00156 2.63109 R2 4.20987 0.00014 0.00000 -0.03153 -0.03145 4.17842 R3 2.05404 -0.00005 0.00000 0.00012 0.00012 2.05416 R4 2.05314 0.00003 0.00000 0.00068 0.00068 2.05382 R5 7.29340 0.00055 0.00000 0.00689 0.00696 7.30036 R6 2.06174 0.00004 0.00000 0.00044 0.00044 2.06218 R7 2.63284 -0.00010 0.00000 0.00062 0.00061 2.63345 R8 2.63110 -0.00023 0.00000 0.00000 0.00000 2.63110 R9 8.51750 0.00026 0.00000 0.09994 0.09983 8.61734 R10 2.06166 0.00005 0.00000 0.00068 0.00068 2.06234 R11 2.63392 -0.00011 0.00000 0.00027 0.00028 2.63420 R12 2.05393 0.00004 0.00000 0.00080 0.00080 2.05473 R13 2.05306 0.00004 0.00000 0.00069 0.00069 2.05375 R14 2.04444 0.00020 0.00000 0.00279 0.00279 2.04723 R15 2.53064 -0.00332 0.00000 -0.00013 -0.00018 2.53046 R16 2.81694 0.00025 0.00000 0.00029 0.00028 2.81722 R17 2.04616 -0.00042 0.00000 -0.00454 -0.00454 2.04161 R18 2.81556 0.00019 0.00000 0.00097 0.00097 2.81653 R19 2.05366 -0.00001 0.00000 0.00005 0.00005 2.05372 R20 2.05327 -0.00004 0.00000 -0.00009 -0.00009 2.05319 R21 4.19711 -0.00041 0.00000 -0.02568 -0.02567 4.17143 R22 2.05344 -0.00003 0.00000 0.00004 0.00004 2.05347 R23 2.05353 -0.00005 0.00000 0.00009 0.00009 2.05362 R24 2.63281 -0.00062 0.00000 -0.00382 -0.00381 2.62900 R25 2.26529 -0.00062 0.00000 -0.00114 -0.00114 2.26415 R26 2.63541 -0.00039 0.00000 0.00075 0.00077 2.63618 R27 2.26401 -0.00030 0.00000 -0.00093 -0.00093 2.26308 A1 1.79675 -0.00011 0.00000 0.00522 0.00527 1.80202 A2 2.09486 -0.00007 0.00000 -0.00205 -0.00209 2.09277 A3 2.07736 0.00005 0.00000 -0.00167 -0.00172 2.07564 A4 1.77681 0.00009 0.00000 0.00461 0.00465 1.78146 A5 1.57388 0.00010 0.00000 0.00352 0.00346 1.57734 A6 1.99941 -0.00001 0.00000 -0.00299 -0.00301 1.99639 A7 2.42297 -0.00001 0.00000 0.00189 0.00178 2.42475 A8 2.04003 -0.00009 0.00000 0.00160 0.00185 2.04187 A9 2.14041 0.00012 0.00000 -0.00287 -0.00299 2.13742 A10 0.46482 0.00013 0.00000 -0.01118 -0.01109 0.45373 A11 1.58820 -0.00023 0.00000 0.00569 0.00584 1.59403 A12 2.04725 -0.00010 0.00000 -0.00258 -0.00273 2.04453 A13 2.02665 0.00024 0.00000 -0.00754 -0.00766 2.01899 A14 2.04926 0.00006 0.00000 -0.00034 -0.00035 2.04891 A15 2.13603 0.00018 0.00000 -0.00018 -0.00030 2.13574 A16 0.67574 0.00001 0.00000 0.00828 0.00828 0.68401 A17 1.67938 -0.00041 0.00000 -0.00937 -0.00933 1.67005 A18 2.04911 -0.00027 0.00000 -0.00333 -0.00330 2.04581 A19 1.80581 -0.00005 0.00000 0.00305 0.00305 1.80886 A20 1.78115 -0.00001 0.00000 -0.00053 -0.00050 1.78066 A21 1.56341 0.00014 0.00000 0.00948 0.00946 1.57287 A22 2.09238 0.00000 0.00000 -0.00186 -0.00188 2.09050 A23 2.07731 -0.00001 0.00000 -0.00173 -0.00177 2.07554 A24 2.00013 -0.00003 0.00000 -0.00227 -0.00229 1.99783 A25 1.55234 0.00000 0.00000 0.00015 0.00017 1.55252 A26 1.65328 0.00016 0.00000 -0.00117 -0.00109 1.65219 A27 1.50458 -0.00025 0.00000 0.00087 0.00078 1.50536 A28 2.26811 -0.00023 0.00000 -0.00123 -0.00128 2.26683 A29 2.13005 -0.00011 0.00000 0.00037 0.00038 2.13043 A30 1.88502 0.00034 0.00000 0.00086 0.00090 1.88592 A31 1.65692 0.00015 0.00000 -0.00898 -0.00899 1.64792 A32 1.88613 0.00010 0.00000 0.00732 0.00727 1.89341 A33 1.06987 -0.00041 0.00000 -0.00077 -0.00071 1.06916 A34 2.26600 -0.00013 0.00000 0.00048 0.00049 2.26649 A35 1.88769 0.00014 0.00000 -0.00190 -0.00190 1.88578 A36 2.12949 0.00000 0.00000 0.00141 0.00141 2.13090 A37 2.08983 -0.00005 0.00000 -0.00269 -0.00271 2.08712 A38 2.07710 0.00001 0.00000 -0.00028 -0.00031 2.07679 A39 1.80758 -0.00002 0.00000 0.00265 0.00270 1.81028 A40 2.00149 0.00002 0.00000 -0.00187 -0.00188 1.99960 A41 1.78154 0.00002 0.00000 0.00416 0.00417 1.78571 A42 1.56432 0.00004 0.00000 0.00294 0.00290 1.56723 A43 1.79940 0.00008 0.00000 0.00336 0.00339 1.80279 A44 2.09750 -0.00004 0.00000 0.00004 0.00001 2.09750 A45 2.07309 0.00000 0.00000 -0.00279 -0.00280 2.07029 A46 1.77534 -0.00005 0.00000 0.00142 0.00145 1.77679 A47 1.57944 0.00002 0.00000 0.00417 0.00413 1.58357 A48 1.99749 0.00001 0.00000 -0.00186 -0.00187 1.99562 A49 1.87896 0.00008 0.00000 0.00050 0.00047 1.87943 A50 2.26315 0.00014 0.00000 -0.00011 -0.00009 2.26305 A51 2.14105 -0.00021 0.00000 -0.00040 -0.00038 2.14067 A52 1.87731 0.00016 0.00000 0.00057 0.00056 1.87787 A53 2.26481 -0.00001 0.00000 0.00017 0.00017 2.26498 A54 2.14105 -0.00015 0.00000 -0.00073 -0.00073 2.14032 A55 1.89573 -0.00071 0.00000 -0.00002 -0.00002 1.89571 D1 -1.31201 0.00025 0.00000 -0.02483 -0.02484 -1.33685 D2 -1.65228 0.00009 0.00000 0.00078 0.00061 -1.65167 D3 1.12766 -0.00011 0.00000 -0.01176 -0.01183 1.11583 D4 0.64351 0.00025 0.00000 -0.01631 -0.01625 0.62726 D5 0.30323 0.00009 0.00000 0.00930 0.00920 0.31244 D6 3.08318 -0.00011 0.00000 -0.00324 -0.00325 3.07993 D7 -3.01435 0.00018 0.00000 -0.03158 -0.03151 -3.04587 D8 2.92856 0.00003 0.00000 -0.00596 -0.00606 2.92250 D9 -0.57468 -0.00018 0.00000 -0.01850 -0.01851 -0.59319 D10 0.00909 -0.00002 0.00000 0.00935 0.00938 0.01847 D11 2.19250 -0.00004 0.00000 0.00835 0.00838 2.20088 D12 -2.08194 -0.00004 0.00000 0.00817 0.00819 -2.07376 D13 -2.17137 0.00007 0.00000 0.00748 0.00748 -2.16389 D14 0.01204 0.00004 0.00000 0.00649 0.00647 0.01851 D15 2.02078 0.00005 0.00000 0.00631 0.00629 2.02707 D16 2.10180 0.00005 0.00000 0.00926 0.00927 2.11108 D17 -1.99797 0.00002 0.00000 0.00827 0.00827 -1.98971 D18 0.01077 0.00003 0.00000 0.00809 0.00808 0.01885 D19 -1.81575 -0.00007 0.00000 -0.00307 -0.00306 -1.81881 D20 0.45337 -0.00030 0.00000 -0.00435 -0.00438 0.44899 D21 2.33446 0.00002 0.00000 -0.00338 -0.00338 2.33108 D22 -1.08952 0.00011 0.00000 -0.04825 -0.04839 -1.13792 D23 1.17960 -0.00011 0.00000 -0.04952 -0.04971 1.12989 D24 3.06069 0.00020 0.00000 -0.04855 -0.04871 3.01197 D25 1.90082 0.00014 0.00000 -0.01183 -0.01176 1.88906 D26 -2.11324 -0.00008 0.00000 -0.01311 -0.01308 -2.12632 D27 -0.23215 0.00024 0.00000 -0.01214 -0.01208 -0.24423 D28 -1.13910 0.00006 0.00000 0.00252 0.00255 -1.13655 D29 -3.09595 0.00008 0.00000 -0.00171 -0.00173 -3.09768 D30 0.57007 0.00013 0.00000 0.00856 0.00854 0.57860 D31 1.56336 -0.00014 0.00000 0.01075 0.01069 1.57405 D32 -0.39349 -0.00012 0.00000 0.00652 0.00641 -0.38708 D33 -3.01066 -0.00008 0.00000 0.01679 0.01667 -2.99398 D34 1.63944 -0.00014 0.00000 -0.00926 -0.00903 1.63041 D35 -0.31741 -0.00012 0.00000 -0.01349 -0.01331 -0.33072 D36 -2.93458 -0.00008 0.00000 -0.00322 -0.00304 -2.93762 D37 0.91805 -0.00021 0.00000 -0.01979 -0.01972 0.89833 D38 -1.04821 -0.00016 0.00000 -0.02041 -0.02036 -1.06857 D39 2.61331 -0.00007 0.00000 -0.00730 -0.00726 2.60605 D40 1.67837 -0.00013 0.00000 -0.01221 -0.01222 1.66615 D41 -0.28789 -0.00008 0.00000 -0.01283 -0.01285 -0.30074 D42 -2.90956 0.00000 0.00000 0.00028 0.00025 -2.90931 D43 -1.12389 0.00001 0.00000 0.00140 0.00143 -1.12246 D44 -3.09015 0.00007 0.00000 0.00078 0.00079 -3.08936 D45 0.57137 0.00015 0.00000 0.01389 0.01389 0.58526 D46 -1.74945 -0.00007 0.00000 -0.00059 -0.00058 -1.75003 D47 0.60298 -0.00009 0.00000 -0.00167 -0.00172 0.60126 D48 2.64847 -0.00018 0.00000 -0.00340 -0.00341 2.64505 D49 2.75321 0.00011 0.00000 -0.01081 -0.01080 2.74242 D50 -1.17755 0.00009 0.00000 -0.01190 -0.01193 -1.18947 D51 0.86794 0.00000 0.00000 -0.01363 -0.01363 0.85431 D52 0.53357 -0.00002 0.00000 -0.01204 -0.01196 0.52161 D53 2.88599 -0.00004 0.00000 -0.01313 -0.01309 2.87290 D54 -1.35170 -0.00013 0.00000 -0.01486 -0.01479 -1.36650 D55 3.08138 0.00004 0.00000 -0.00598 -0.00601 3.07537 D56 -0.58271 0.00000 0.00000 -0.01673 -0.01676 -0.59946 D57 1.11462 0.00004 0.00000 -0.01176 -0.01182 1.10280 D58 0.87512 -0.00003 0.00000 0.01228 0.01230 0.88742 D59 -2.78896 -0.00007 0.00000 0.00153 0.00155 -2.78742 D60 -1.09163 -0.00002 0.00000 0.00650 0.00648 -1.08515 D61 0.27909 0.00012 0.00000 0.00708 0.00708 0.28617 D62 2.89819 0.00009 0.00000 -0.00367 -0.00367 2.89452 D63 -1.68766 0.00013 0.00000 0.00130 0.00126 -1.68640 D64 0.46091 0.00004 0.00000 0.00115 0.00100 0.46191 D65 -1.60756 -0.00018 0.00000 -0.00053 -0.00060 -1.60816 D66 1.53222 -0.00035 0.00000 -0.00245 -0.00253 1.52969 D67 2.07682 0.00015 0.00000 0.00021 0.00016 2.07698 D68 0.00835 -0.00007 0.00000 -0.00146 -0.00144 0.00691 D69 -3.13505 -0.00025 0.00000 -0.00338 -0.00337 -3.13842 D70 -1.06693 0.00023 0.00000 0.00055 0.00047 -1.06646 D71 -3.13540 0.00001 0.00000 -0.00113 -0.00113 -3.13653 D72 0.00438 -0.00016 0.00000 -0.00305 -0.00306 0.00132 D73 -1.64596 0.00006 0.00000 0.00328 0.00325 -1.64272 D74 1.48814 0.00000 0.00000 0.00253 0.00250 1.49063 D75 3.12979 0.00021 0.00000 0.00259 0.00259 3.13238 D76 -0.01930 0.00015 0.00000 0.00184 0.00184 -0.01746 D77 -0.00985 0.00013 0.00000 0.00230 0.00231 -0.00754 D78 3.12425 0.00008 0.00000 0.00154 0.00156 3.12581 D79 1.49686 0.00009 0.00000 -0.00716 -0.00714 1.48972 D80 -1.63768 -0.00001 0.00000 -0.00797 -0.00796 -1.64564 D81 0.00249 0.00014 0.00000 0.00281 0.00281 0.00530 D82 -3.13205 0.00004 0.00000 0.00199 0.00199 -3.13006 D83 -3.14074 -0.00002 0.00000 0.00106 0.00106 -3.13968 D84 0.00791 -0.00012 0.00000 0.00025 0.00024 0.00815 D85 0.01175 -0.00001 0.00000 0.01158 0.01159 0.02335 D86 2.19560 -0.00004 0.00000 0.01363 0.01366 2.20925 D87 -2.07841 -0.00003 0.00000 0.01285 0.01286 -2.06554 D88 -2.16975 0.00004 0.00000 0.01159 0.01159 -2.15817 D89 0.01409 0.00001 0.00000 0.01365 0.01365 0.02774 D90 2.02328 0.00002 0.00000 0.01286 0.01286 2.03613 D91 2.10305 0.00001 0.00000 0.01244 0.01244 2.11549 D92 -1.99629 -0.00002 0.00000 0.01449 0.01450 -1.98179 D93 0.01289 -0.00001 0.00000 0.01371 0.01371 0.02660 D94 0.01135 -0.00005 0.00000 -0.00049 -0.00050 0.01085 D95 -3.12339 0.00000 0.00000 0.00020 0.00018 -3.12320 D96 -0.00876 -0.00005 0.00000 -0.00131 -0.00131 -0.01007 D97 3.12639 0.00004 0.00000 -0.00056 -0.00055 3.12584 Item Value Threshold Converged? Maximum Force 0.003318 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.066707 0.001800 NO RMS Displacement 0.016933 0.001200 NO Predicted change in Energy=-2.103487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.789065 -1.344602 0.370634 2 6 0 -0.407217 -1.373543 0.202730 3 6 0 -0.934357 1.361733 0.844803 4 6 0 -2.192785 0.767404 0.885912 5 1 0 -2.442273 -1.498822 -0.484428 6 1 0 -2.210022 -1.664205 1.320300 7 1 0 -2.943509 1.040963 0.148459 8 1 0 -2.596869 0.458219 1.846249 9 6 0 2.230517 -0.328771 -2.419295 10 1 0 2.335675 -1.370029 -2.699232 11 6 0 1.471763 0.633171 -2.959706 12 1 0 0.787406 0.588297 -3.794482 13 1 0 -0.644808 1.860905 -0.081487 14 1 0 -0.029169 -1.252164 -0.813731 15 6 0 0.087374 1.007461 1.724398 16 1 0 1.071041 1.455788 1.612626 17 1 0 -0.167990 0.726469 2.742393 18 6 0 0.478742 -1.111678 1.246048 19 1 0 1.550028 -1.104282 1.064109 20 1 0 0.197596 -1.405538 2.253807 21 6 0 2.986055 0.264455 -1.279229 22 6 0 1.705145 1.890296 -2.193815 23 8 0 2.636731 1.608419 -1.194451 24 8 0 3.760019 -0.251178 -0.523825 25 8 0 1.221745 2.976402 -2.338276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392313 0.000000 3 C 2.877431 2.858648 0.000000 4 C 2.211124 2.870304 1.392320 0.000000 5 H 1.087013 2.151589 3.496204 2.660049 0.000000 6 H 1.086837 2.140923 3.318089 2.470165 1.827111 7 H 2.659516 3.502222 2.150460 1.087317 2.665013 8 H 2.465796 3.294098 2.140835 1.086796 3.047288 9 C 4.997265 3.863185 4.850626 5.629529 5.191117 10 H 5.141810 3.993101 5.542186 6.158639 5.267897 11 C 5.063176 4.190282 4.560099 5.313728 5.098242 12 H 5.265215 4.610167 5.008557 5.551550 5.073790 13 H 3.433513 3.255592 1.091341 2.127872 3.831580 14 H 2.123323 1.091259 3.225300 3.413016 2.447928 15 C 3.299379 2.868671 1.393961 2.441271 4.190403 16 H 4.191054 3.489723 2.149423 3.413875 5.046854 17 H 3.541533 3.304113 2.142831 2.747360 4.531739 18 C 2.442039 1.393560 2.876735 3.285985 3.417127 19 H 3.418802 2.155292 3.507349 4.188509 4.300244 20 H 2.738042 2.138631 3.305207 3.508095 3.804674 21 C 5.302159 4.048893 4.591859 5.635706 5.762604 22 C 5.408371 4.567072 4.059502 5.093080 5.622207 23 O 5.545944 4.484398 4.119719 5.325358 5.996279 24 O 5.726078 4.376464 5.148961 6.201673 6.326658 25 O 5.922352 5.294549 4.169884 5.189805 6.073666 6 7 8 9 10 6 H 0.000000 7 H 3.037951 0.000000 8 H 2.220576 1.828179 0.000000 9 C 5.957041 5.936336 6.489828 0.000000 10 H 6.075075 6.464675 6.952257 1.083347 0.000000 11 C 6.095238 5.414943 6.299331 1.339061 2.197044 12 H 6.341871 5.447148 6.579368 2.194248 2.726124 13 H 4.103815 2.451368 3.081271 4.304361 5.116132 14 H 3.078959 3.831138 4.073572 2.921758 3.026796 15 C 3.546706 3.416278 2.742566 4.852708 5.502347 16 H 4.537090 4.293306 3.808317 4.559104 5.308170 17 H 3.450734 3.811943 2.602784 5.788729 6.346252 18 C 2.745951 4.189316 3.504882 4.137197 4.368087 19 H 3.810134 5.062842 4.499990 3.632986 3.853647 20 H 2.595181 4.503820 3.383596 5.208655 5.394928 21 C 6.121805 6.148252 6.401187 1.490807 2.260739 22 C 6.349175 5.274240 6.072914 2.291532 3.358978 23 O 6.365929 5.767538 6.161118 2.327652 3.350546 24 O 6.406156 6.859948 6.821328 2.436844 2.830721 25 O 6.833552 5.222942 6.199460 3.456639 4.501399 11 12 13 14 15 11 C 0.000000 12 H 1.080375 0.000000 13 H 3.777743 4.178169 0.000000 14 H 3.226839 3.597077 3.256745 0.000000 15 C 4.898719 5.578869 2.127364 3.400233 0.000000 16 H 4.662992 5.483595 2.445051 3.798773 1.086780 17 H 5.933921 6.607768 3.080357 4.071888 1.086499 18 C 4.660360 5.328427 3.443975 2.126124 2.207427 19 H 4.383600 5.201185 3.862904 2.458051 2.652320 20 H 5.741128 6.395706 4.102790 3.079730 2.472850 21 C 2.291950 3.356402 4.143236 3.407110 4.239834 22 C 1.490442 2.258226 3.159917 3.845456 4.330009 23 O 2.329031 3.349749 3.474325 3.928728 3.921740 24 O 3.457124 4.498706 4.905004 3.929881 4.486313 25 O 2.437091 2.830589 3.133920 4.665811 4.654981 16 17 18 19 20 16 H 0.000000 17 H 1.828517 0.000000 18 C 2.660278 2.456845 0.000000 19 H 2.661627 3.019912 1.086651 0.000000 20 H 3.059609 2.217615 1.086727 1.826256 0.000000 21 C 3.667340 5.131754 3.815415 3.070317 4.800701 22 C 3.883282 5.406411 4.727428 4.427825 5.737297 23 O 3.217819 4.913555 4.244040 3.693340 5.188815 24 O 3.835200 5.201271 3.826185 2.851908 4.662472 25 O 4.236108 5.727719 5.487425 5.323155 6.429425 21 22 23 24 25 21 C 0.000000 22 C 2.262865 0.000000 23 O 1.391207 1.395004 0.000000 24 O 1.198138 3.405480 2.273680 0.000000 25 O 3.404266 1.197568 2.276378 4.489136 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958887 -0.422559 -1.357711 2 6 0 -1.820141 -1.089808 -0.914349 3 6 0 -1.918857 1.225639 0.759219 4 6 0 -3.044405 1.358050 -0.049586 5 1 0 -2.974567 0.022806 -2.349174 6 1 0 -3.931503 -0.744555 -0.995008 7 1 0 -3.097311 2.168165 -0.772894 8 1 0 -4.008096 1.033072 0.333575 9 6 0 2.021376 -0.806573 -1.208836 10 1 0 2.008226 -1.630055 -1.912644 11 6 0 2.016407 0.513753 -1.431994 12 1 0 1.992417 1.058262 -2.364810 13 1 0 -1.014544 1.753459 0.451568 14 1 0 -0.889433 -0.889222 -1.447635 15 6 0 -1.767316 0.173293 1.660735 16 1 0 -0.843461 0.079291 2.225312 17 1 0 -2.646353 -0.219566 2.164160 18 6 0 -1.715251 -1.617521 0.371158 19 1 0 -0.793635 -2.095631 0.691855 20 1 0 -2.610826 -2.005064 0.849416 21 6 0 2.052532 -1.025894 0.265421 22 6 0 2.046001 1.205263 -0.112011 23 8 0 2.075210 0.222950 0.878062 24 8 0 2.051278 -2.050588 0.886334 25 8 0 2.041055 2.376036 0.139853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0480445 0.4954605 0.4362752 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.0443221525 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004471 0.002094 -0.000650 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833953694 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166751 0.000280704 0.000282155 2 6 0.000165967 -0.001291151 0.000383209 3 6 0.000263799 0.000693013 0.000165833 4 6 -0.000531118 0.000287975 -0.000022684 5 1 0.000091868 -0.000054685 -0.000085629 6 1 0.000066288 0.000014005 -0.000130714 7 1 0.000065976 0.000014209 0.000193031 8 1 0.000035174 0.000019038 -0.000065848 9 6 -0.001270835 0.002052578 -0.002300632 10 1 -0.000292046 0.000748398 0.000311197 11 6 0.003356428 -0.002350964 0.002141677 12 1 -0.000727218 -0.000066799 -0.001032206 13 1 -0.000112483 -0.000238671 -0.000090316 14 1 -0.000283182 -0.000123918 -0.000011907 15 6 0.000078061 -0.000079516 -0.000012143 16 1 0.000069246 0.000032171 0.000005047 17 1 -0.000047546 -0.000048670 0.000034341 18 6 -0.000216695 0.000181108 -0.000119495 19 1 0.000021070 0.000067381 -0.000142988 20 1 0.000070543 0.000002091 0.000047341 21 6 -0.000427614 -0.000390845 -0.000134943 22 6 -0.000251473 -0.000495529 0.000292379 23 8 -0.000406571 0.000672347 -0.000040533 24 8 0.000601409 -0.000335620 0.000364301 25 8 -0.000152297 0.000411350 -0.000030472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003356428 RMS 0.000733867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003018066 RMS 0.000303888 Search for a saddle point. Step number 122 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 117 118 119 120 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01403 -0.00076 0.00132 0.00427 0.00705 Eigenvalues --- 0.00954 0.01195 0.01341 0.01551 0.01739 Eigenvalues --- 0.02043 0.02656 0.02854 0.03185 0.03367 Eigenvalues --- 0.03884 0.04077 0.04275 0.04541 0.04564 Eigenvalues --- 0.05093 0.05164 0.05369 0.05420 0.05645 Eigenvalues --- 0.05826 0.05996 0.06273 0.06711 0.06931 Eigenvalues --- 0.07064 0.07352 0.07744 0.09390 0.10053 Eigenvalues --- 0.10287 0.10729 0.10767 0.13785 0.14147 Eigenvalues --- 0.15803 0.17344 0.17945 0.19860 0.21616 Eigenvalues --- 0.23901 0.25830 0.27854 0.28090 0.28182 Eigenvalues --- 0.28260 0.28570 0.28895 0.29082 0.29241 Eigenvalues --- 0.29365 0.29373 0.29399 0.30074 0.31636 Eigenvalues --- 0.32318 0.36113 0.38326 0.42424 0.42737 Eigenvalues --- 0.43923 0.71007 0.80695 4.50730 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.40846 -0.27057 0.20288 0.20021 0.19939 D19 D39 D45 D36 R9 1 0.19798 -0.18148 -0.17977 0.17077 0.16779 RFO step: Lambda0=1.331966982D-07 Lambda=-1.18580695D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.08427078 RMS(Int)= 0.00316708 Iteration 2 RMS(Cart)= 0.00382967 RMS(Int)= 0.00118149 Iteration 3 RMS(Cart)= 0.00000653 RMS(Int)= 0.00118147 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63109 0.00014 0.00000 0.00658 0.00718 2.63827 R2 4.17842 0.00041 0.00000 -0.04408 -0.04361 4.13481 R3 2.05416 0.00002 0.00000 0.00153 0.00153 2.05569 R4 2.05382 -0.00014 0.00000 -0.00228 -0.00228 2.05155 R5 7.30036 0.00056 0.00000 0.16622 0.16817 7.46854 R6 2.06218 -0.00010 0.00000 -0.00091 -0.00091 2.06127 R7 2.63345 -0.00012 0.00000 -0.00118 -0.00111 2.63234 R8 2.63110 0.00033 0.00000 0.00596 0.00556 2.63666 R9 8.61734 0.00015 0.00000 0.02654 0.02484 8.64218 R10 2.06234 -0.00006 0.00000 -0.00127 -0.00127 2.06107 R11 2.63420 0.00012 0.00000 0.00432 0.00401 2.63821 R12 2.05473 -0.00017 0.00000 -0.00229 -0.00229 2.05244 R13 2.05375 -0.00008 0.00000 -0.00082 -0.00082 2.05293 R14 2.04723 -0.00083 0.00000 -0.01675 -0.01675 2.03048 R15 2.53046 -0.00302 0.00000 -0.00087 0.00008 2.53054 R16 2.81722 0.00020 0.00000 -0.00174 -0.00148 2.81574 R17 2.04161 0.00126 0.00000 0.02663 0.02663 2.06824 R18 2.81653 0.00011 0.00000 -0.00387 -0.00387 2.81266 R19 2.05372 0.00008 0.00000 0.00066 0.00066 2.05437 R20 2.05319 0.00006 0.00000 0.00051 0.00051 2.05370 R21 4.17143 0.00017 0.00000 -0.04261 -0.04335 4.12809 R22 2.05347 0.00004 0.00000 0.00066 0.00066 2.05413 R23 2.05362 0.00003 0.00000 0.00075 0.00075 2.05436 R24 2.62900 0.00037 0.00000 0.01808 0.01782 2.64682 R25 2.26415 0.00076 0.00000 0.00579 0.00579 2.26994 R26 2.63618 -0.00043 0.00000 -0.00360 -0.00403 2.63215 R27 2.26308 0.00044 0.00000 0.00453 0.00453 2.26761 A1 1.80202 0.00000 0.00000 0.02801 0.02662 1.82865 A2 2.09277 -0.00008 0.00000 -0.00970 -0.01053 2.08224 A3 2.07564 0.00002 0.00000 -0.00851 -0.00842 2.06723 A4 1.78146 -0.00002 0.00000 0.02944 0.02972 1.81118 A5 1.57734 0.00009 0.00000 -0.01404 -0.01300 1.56434 A6 1.99639 0.00003 0.00000 -0.00501 -0.00530 1.99110 A7 2.42475 -0.00001 0.00000 0.03920 0.03462 2.45937 A8 2.04187 -0.00027 0.00000 0.00013 0.00090 2.04277 A9 2.13742 0.00010 0.00000 -0.01734 -0.01634 2.12107 A10 0.45373 0.00032 0.00000 0.07264 0.07102 0.52474 A11 1.59403 -0.00021 0.00000 -0.05761 -0.05672 1.53732 A12 2.04453 0.00012 0.00000 0.01230 0.01110 2.05563 A13 2.01899 0.00021 0.00000 0.08421 0.08251 2.10151 A14 2.04891 0.00002 0.00000 -0.00868 -0.01254 2.03637 A15 2.13574 0.00010 0.00000 -0.00133 0.00125 2.13699 A16 0.68401 0.00008 0.00000 0.02734 0.03303 0.71705 A17 1.67005 -0.00036 0.00000 -0.10257 -0.10214 1.56791 A18 2.04581 -0.00013 0.00000 0.00345 0.00425 2.05006 A19 1.80886 -0.00010 0.00000 0.00172 -0.00120 1.80766 A20 1.78066 0.00003 0.00000 0.00610 0.00674 1.78739 A21 1.57287 0.00009 0.00000 0.01997 0.02172 1.59459 A22 2.09050 0.00002 0.00000 -0.00284 -0.00226 2.08824 A23 2.07554 0.00000 0.00000 -0.00619 -0.00626 2.06928 A24 1.99783 -0.00003 0.00000 -0.00493 -0.00544 1.99239 A25 1.55252 0.00004 0.00000 0.07769 0.07752 1.63004 A26 1.65219 0.00014 0.00000 -0.03450 -0.03337 1.61882 A27 1.50536 -0.00031 0.00000 -0.05766 -0.05855 1.44681 A28 2.26683 -0.00015 0.00000 0.00461 0.00452 2.27135 A29 2.13043 -0.00016 0.00000 -0.00233 -0.00149 2.12894 A30 1.88592 0.00031 0.00000 -0.00228 -0.00304 1.88288 A31 1.64792 0.00024 0.00000 0.02473 0.02373 1.67166 A32 1.89341 0.00009 0.00000 0.05537 0.05437 1.94778 A33 1.06916 -0.00042 0.00000 -0.07598 -0.07490 0.99426 A34 2.26649 -0.00025 0.00000 -0.00070 -0.00273 2.26376 A35 1.88578 0.00042 0.00000 0.00742 0.00750 1.89328 A36 2.13090 -0.00018 0.00000 -0.00662 -0.00503 2.12587 A37 2.08712 -0.00004 0.00000 -0.00933 -0.00853 2.07859 A38 2.07679 0.00005 0.00000 0.00426 0.00378 2.08057 A39 1.81028 -0.00005 0.00000 0.01111 0.00894 1.81922 A40 1.99960 0.00000 0.00000 -0.00606 -0.00635 1.99325 A41 1.78571 0.00000 0.00000 0.01319 0.01323 1.79894 A42 1.56723 0.00004 0.00000 -0.00265 -0.00093 1.56630 A43 1.80279 0.00008 0.00000 0.01862 0.01668 1.81946 A44 2.09750 -0.00005 0.00000 0.00753 0.00720 2.10470 A45 2.07029 0.00002 0.00000 -0.01234 -0.01172 2.05857 A46 1.77679 -0.00009 0.00000 -0.00042 0.00047 1.77726 A47 1.58357 0.00002 0.00000 -0.00192 -0.00128 1.58228 A48 1.99562 0.00002 0.00000 -0.00485 -0.00506 1.99055 A49 1.87943 -0.00016 0.00000 -0.00293 -0.00239 1.87704 A50 2.26305 0.00002 0.00000 0.00091 0.00062 2.26367 A51 2.14067 0.00014 0.00000 0.00209 0.00180 2.14247 A52 1.87787 0.00002 0.00000 -0.00176 -0.00160 1.87627 A53 2.26498 0.00003 0.00000 -0.00067 -0.00075 2.26423 A54 2.14032 -0.00005 0.00000 0.00244 0.00236 2.14268 A55 1.89571 -0.00060 0.00000 -0.00037 -0.00049 1.89522 D1 -1.33685 0.00030 0.00000 0.04374 0.04624 -1.29061 D2 -1.65167 0.00007 0.00000 -0.05854 -0.05986 -1.71153 D3 1.11583 -0.00004 0.00000 -0.07055 -0.07009 1.04573 D4 0.62726 0.00024 0.00000 0.09608 0.09781 0.72507 D5 0.31244 0.00001 0.00000 -0.00621 -0.00829 0.30415 D6 3.07993 -0.00010 0.00000 -0.01821 -0.01852 3.06141 D7 -3.04587 0.00019 0.00000 0.04651 0.04879 -2.99707 D8 2.92250 -0.00003 0.00000 -0.05578 -0.05731 2.86519 D9 -0.59319 -0.00015 0.00000 -0.06778 -0.06754 -0.66073 D10 0.01847 -0.00003 0.00000 0.07424 0.07438 0.09286 D11 2.20088 -0.00004 0.00000 0.07453 0.07436 2.27523 D12 -2.07376 -0.00004 0.00000 0.07481 0.07486 -1.99890 D13 -2.16389 0.00006 0.00000 0.06021 0.06009 -2.10380 D14 0.01851 0.00006 0.00000 0.06050 0.06006 0.07857 D15 2.02707 0.00005 0.00000 0.06077 0.06056 2.08763 D16 2.11108 0.00001 0.00000 0.06555 0.06568 2.17675 D17 -1.98971 0.00000 0.00000 0.06585 0.06565 -1.92406 D18 0.01885 0.00000 0.00000 0.06612 0.06615 0.08500 D19 -1.81881 -0.00007 0.00000 -0.10478 -0.10511 -1.92392 D20 0.44899 -0.00021 0.00000 -0.09460 -0.09536 0.35363 D21 2.33108 0.00007 0.00000 -0.09915 -0.09798 2.23310 D22 -1.13792 0.00007 0.00000 0.02895 0.02709 -1.11083 D23 1.12989 -0.00007 0.00000 0.03912 0.03684 1.16673 D24 3.01197 0.00021 0.00000 0.03458 0.03421 3.04619 D25 1.88906 0.00014 0.00000 -0.01039 -0.00911 1.87995 D26 -2.12632 0.00001 0.00000 -0.00022 0.00064 -2.12569 D27 -0.24423 0.00029 0.00000 -0.00476 -0.00199 -0.24622 D28 -1.13655 0.00005 0.00000 -0.00178 -0.00266 -1.13921 D29 -3.09768 0.00013 0.00000 -0.01850 -0.01929 -3.11697 D30 0.57860 0.00013 0.00000 0.00293 0.00166 0.58026 D31 1.57405 -0.00014 0.00000 -0.04430 -0.04389 1.53016 D32 -0.38708 -0.00006 0.00000 -0.06101 -0.06051 -0.44759 D33 -2.99398 -0.00007 0.00000 -0.03958 -0.03957 -3.03355 D34 1.63041 -0.00014 0.00000 -0.01626 -0.01507 1.61534 D35 -0.33072 -0.00006 0.00000 -0.03297 -0.03169 -0.36241 D36 -2.93762 -0.00006 0.00000 -0.01154 -0.01075 -2.94837 D37 0.89833 -0.00021 0.00000 -0.08577 -0.08697 0.81135 D38 -1.06857 -0.00018 0.00000 -0.09325 -0.09344 -1.16200 D39 2.60605 -0.00016 0.00000 -0.06304 -0.06395 2.54210 D40 1.66615 -0.00006 0.00000 -0.03515 -0.03616 1.62999 D41 -0.30074 -0.00003 0.00000 -0.04263 -0.04262 -0.34336 D42 -2.90931 -0.00001 0.00000 -0.01242 -0.01314 -2.92245 D43 -1.12246 0.00003 0.00000 -0.01458 -0.01497 -1.13744 D44 -3.08936 0.00006 0.00000 -0.02206 -0.02144 -3.11080 D45 0.58526 0.00008 0.00000 0.00815 0.00804 0.59330 D46 -1.75003 0.00006 0.00000 0.03717 0.03860 -1.71143 D47 0.60126 -0.00005 0.00000 0.07424 0.07737 0.67863 D48 2.64505 -0.00033 0.00000 0.03481 0.03634 2.68139 D49 2.74242 0.00026 0.00000 0.14184 0.13928 2.88170 D50 -1.18947 0.00015 0.00000 0.17892 0.17805 -1.01142 D51 0.85431 -0.00013 0.00000 0.13949 0.13702 0.99134 D52 0.52161 0.00003 0.00000 0.00751 0.00687 0.52848 D53 2.87290 -0.00007 0.00000 0.04459 0.04564 2.91854 D54 -1.36650 -0.00036 0.00000 0.00516 0.00461 -1.36189 D55 3.07537 -0.00001 0.00000 -0.03776 -0.03799 3.03738 D56 -0.59946 0.00001 0.00000 -0.06240 -0.06213 -0.66159 D57 1.10280 0.00005 0.00000 -0.05761 -0.05668 1.04612 D58 0.88742 -0.00004 0.00000 -0.06075 -0.06172 0.82570 D59 -2.78742 -0.00002 0.00000 -0.08539 -0.08585 -2.87327 D60 -1.08515 0.00002 0.00000 -0.08060 -0.08040 -1.16555 D61 0.28617 0.00005 0.00000 -0.01492 -0.01346 0.27271 D62 2.89452 0.00008 0.00000 -0.03955 -0.03760 2.85692 D63 -1.68640 0.00011 0.00000 -0.03477 -0.03215 -1.71855 D64 0.46191 0.00004 0.00000 0.01238 0.01089 0.47280 D65 -1.60816 -0.00020 0.00000 -0.08995 -0.09021 -1.69837 D66 1.52969 -0.00036 0.00000 -0.06036 -0.06114 1.46856 D67 2.07698 0.00019 0.00000 0.08560 0.08495 2.16193 D68 0.00691 -0.00005 0.00000 -0.01673 -0.01615 -0.00923 D69 -3.13842 -0.00021 0.00000 0.01286 0.01292 -3.12550 D70 -1.06646 0.00031 0.00000 0.08445 0.08331 -0.98315 D71 -3.13653 0.00007 0.00000 -0.01789 -0.01779 3.12887 D72 0.00132 -0.00009 0.00000 0.01170 0.01128 0.01260 D73 -1.64272 0.00005 0.00000 0.05038 0.04968 -1.59303 D74 1.49063 0.00003 0.00000 0.05941 0.05880 1.54943 D75 3.13238 0.00018 0.00000 -0.00547 -0.00555 3.12683 D76 -0.01746 0.00016 0.00000 0.00356 0.00357 -0.01389 D77 -0.00754 0.00008 0.00000 -0.00444 -0.00408 -0.01161 D78 3.12581 0.00006 0.00000 0.00459 0.00504 3.13085 D79 1.48972 -0.00002 0.00000 -0.01821 -0.01917 1.47055 D80 -1.64564 -0.00003 0.00000 -0.01971 -0.02053 -1.66617 D81 0.00530 0.00008 0.00000 -0.01514 -0.01478 -0.00948 D82 -3.13006 0.00007 0.00000 -0.01664 -0.01614 3.13699 D83 -3.13968 -0.00006 0.00000 0.01168 0.01154 -3.12815 D84 0.00815 -0.00007 0.00000 0.01018 0.01018 0.01832 D85 0.02335 -0.00006 0.00000 0.08276 0.08366 0.10701 D86 2.20925 -0.00012 0.00000 0.09881 0.09915 2.30840 D87 -2.06554 -0.00010 0.00000 0.09332 0.09369 -1.97185 D88 -2.15817 0.00001 0.00000 0.08239 0.08313 -2.07504 D89 0.02774 -0.00005 0.00000 0.09844 0.09861 0.12636 D90 2.03613 -0.00003 0.00000 0.09296 0.09316 2.12929 D91 2.11549 -0.00001 0.00000 0.08795 0.08857 2.20405 D92 -1.98179 -0.00006 0.00000 0.10401 0.10405 -1.87774 D93 0.02660 -0.00004 0.00000 0.09852 0.09860 0.12520 D94 0.01085 -0.00003 0.00000 -0.00528 -0.00535 0.00550 D95 -3.12320 -0.00001 0.00000 -0.01353 -0.01369 -3.13689 D96 -0.01007 -0.00003 0.00000 0.01219 0.01199 0.00192 D97 3.12584 -0.00002 0.00000 0.01355 0.01321 3.13905 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.446898 0.001800 NO RMS Displacement 0.083652 0.001200 NO Predicted change in Energy=-6.545621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834280 -1.320770 0.384379 2 6 0 -0.455523 -1.396284 0.178342 3 6 0 -0.950741 1.363282 0.811325 4 6 0 -2.199519 0.758682 0.958864 5 1 0 -2.507556 -1.479591 -0.455164 6 1 0 -2.232966 -1.647388 1.339871 7 1 0 -3.015193 1.042912 0.300450 8 1 0 -2.515669 0.455684 1.953062 9 6 0 2.322253 -0.313582 -2.416159 10 1 0 2.505811 -1.322327 -2.737493 11 6 0 1.543521 0.634912 -2.952012 12 1 0 0.918171 0.601492 -3.849609 13 1 0 -0.749305 1.843314 -0.147089 14 1 0 -0.103132 -1.321664 -0.851243 15 6 0 0.147078 1.016762 1.601110 16 1 0 1.118125 1.450697 1.376138 17 1 0 -0.006709 0.789822 2.652734 18 6 0 0.450041 -1.108527 1.196934 19 1 0 1.520624 -1.150048 1.013373 20 1 0 0.165440 -1.355843 2.216578 21 6 0 2.970599 0.258394 -1.202624 22 6 0 1.663405 1.866551 -2.124962 23 8 0 2.537723 1.584615 -1.077978 24 8 0 3.731808 -0.252469 -0.426439 25 8 0 1.137769 2.936544 -2.261876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396110 0.000000 3 C 2.857807 2.874215 0.000000 4 C 2.188048 2.880036 1.395262 0.000000 5 H 1.087822 2.149212 3.479885 2.665376 0.000000 6 H 1.085631 2.138108 3.314754 2.436279 1.823652 7 H 2.643595 3.537866 2.150718 1.086103 2.681729 8 H 2.465937 3.289926 2.139228 1.086364 3.089483 9 C 5.112163 3.952179 4.892955 5.743426 5.341548 10 H 5.346258 4.156569 5.635100 6.335123 5.510681 11 C 5.134758 4.233326 4.573245 5.414852 5.207360 12 H 5.403492 4.701333 5.079120 5.732897 5.252501 13 H 3.386895 3.269130 1.090672 2.121952 3.772010 14 H 2.126884 1.090776 3.269787 3.463981 2.441941 15 C 3.297009 2.865342 1.396082 2.446549 4.184151 16 H 4.169091 3.466466 2.146361 3.414640 5.008575 17 H 3.597229 3.332133 2.147288 2.771025 4.589500 18 C 2.433807 1.392975 2.867181 3.250125 3.408005 19 H 3.417625 2.159413 3.530623 4.181588 4.300167 20 H 2.712391 2.131111 3.257950 3.412636 3.781326 21 C 5.300868 4.047633 4.544631 5.626049 5.795642 22 C 5.356269 4.521190 3.963435 5.065525 5.601947 23 O 5.449236 4.407224 3.973391 5.222294 5.935664 24 O 5.725385 4.382672 5.105779 6.174312 6.358956 25 O 5.827561 5.221747 4.035045 5.123841 6.004569 6 7 8 9 10 6 H 0.000000 7 H 2.988309 0.000000 8 H 2.208809 1.823592 0.000000 9 C 6.052835 6.140713 6.564095 0.000000 10 H 6.259917 6.730894 7.097738 1.074484 0.000000 11 C 6.155567 5.614877 6.369372 1.339104 2.191530 12 H 6.474398 5.734910 6.744146 2.205354 2.731022 13 H 4.073979 2.444418 3.075093 4.385812 5.227548 14 H 3.072991 3.923992 4.104075 3.057398 3.219397 15 C 3.581975 3.419409 2.743885 4.758113 5.464286 16 H 4.563908 4.290421 3.811477 4.352484 5.151436 17 H 3.552439 3.827306 2.626038 5.686408 6.310981 18 C 2.740315 4.176149 3.437139 4.146270 4.444279 19 H 3.800445 5.088316 4.444441 3.619941 3.881915 20 H 2.570206 4.420633 3.246447 5.215400 5.479168 21 C 6.096997 6.221286 6.332173 1.490025 2.251783 22 C 6.287650 5.333880 6.007120 2.296052 3.354667 23 O 6.249105 5.747032 5.999872 2.332446 3.347435 24 O 6.375279 6.908574 6.722684 2.439173 2.826417 25 O 6.734008 5.234353 6.104751 3.462675 4.498414 11 12 13 14 15 11 C 0.000000 12 H 1.094468 0.000000 13 H 3.819016 4.246322 0.000000 14 H 3.309514 3.705643 3.306125 0.000000 15 C 4.777738 5.520631 2.131406 3.397774 0.000000 16 H 4.424856 5.298071 2.441652 3.760144 1.087127 17 H 5.817249 6.570490 3.082257 4.092130 1.086769 18 C 4.631310 5.348917 3.458063 2.132242 2.184490 19 H 4.348664 5.203790 3.931853 2.478472 2.631943 20 H 5.707586 6.418441 4.081457 3.079744 2.451202 21 C 2.288815 3.367002 4.178972 3.473884 4.050718 22 C 1.488395 2.264985 3.119886 3.861053 4.111569 23 O 2.324301 3.357293 3.426081 3.933444 3.635265 24 O 3.457537 4.512637 4.954868 4.003798 4.309546 25 O 2.436890 2.832240 3.037848 4.654251 4.426024 16 17 18 19 20 16 H 0.000000 17 H 1.825296 0.000000 18 C 2.651053 2.435509 0.000000 19 H 2.656592 2.963671 1.086999 0.000000 20 H 3.080685 2.196303 1.087123 1.823891 0.000000 21 C 3.391646 4.900057 3.738926 2.999463 4.708038 22 C 3.567627 5.174457 4.621508 4.355388 5.610410 23 O 2.838288 4.585199 4.097153 3.589794 5.012796 24 O 3.602971 4.954209 3.760076 2.787120 4.574053 25 O 3.929793 5.483762 5.366464 5.251101 6.279058 21 22 23 24 25 21 C 0.000000 22 C 2.268399 0.000000 23 O 1.400636 1.392873 0.000000 24 O 1.201201 3.413725 2.285874 0.000000 25 O 3.413761 1.199968 2.277981 4.501963 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976429 -0.444953 -1.328148 2 6 0 -1.812217 -1.113960 -0.945834 3 6 0 -1.900394 1.218259 0.731692 4 6 0 -3.094444 1.280200 0.012551 5 1 0 -3.036198 -0.005546 -2.321478 6 1 0 -3.927202 -0.800376 -0.943050 7 1 0 -3.263769 2.101273 -0.677947 8 1 0 -3.998908 0.893065 0.473266 9 6 0 2.120845 -0.807081 -1.183680 10 1 0 2.208227 -1.634601 -1.863453 11 6 0 2.068039 0.508565 -1.427579 12 1 0 2.109789 1.045216 -2.380534 13 1 0 -1.062538 1.796532 0.340333 14 1 0 -0.914156 -0.922501 -1.534581 15 6 0 -1.606785 0.171014 1.606973 16 1 0 -0.621842 0.125129 2.064822 17 1 0 -2.401929 -0.248625 2.217478 18 6 0 -1.648487 -1.611523 0.344903 19 1 0 -0.726412 -2.109996 0.632775 20 1 0 -2.530271 -1.975386 0.866341 21 6 0 2.040124 -1.002556 0.291260 22 6 0 1.968861 1.225780 -0.127160 23 8 0 1.954036 0.264904 0.881102 24 8 0 2.043108 -2.018669 0.931875 25 8 0 1.904172 2.402935 0.096542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0596976 0.5062027 0.4441407 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 759.6630584868 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.004430 -0.000878 -0.008396 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833695140 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014750 -0.001347364 -0.000211642 2 6 -0.001926134 0.000748038 0.000430618 3 6 -0.000982309 -0.001543037 -0.000258871 4 6 0.001896254 0.001438309 0.000599743 5 1 -0.000183321 0.000498931 0.000240552 6 1 -0.000493243 0.000097437 0.000619298 7 1 -0.000425043 -0.000212544 -0.000911708 8 1 -0.000196322 -0.000529412 0.000416120 9 6 -0.002602353 0.008822379 0.001014560 10 1 0.000422076 -0.005226389 -0.001743665 11 6 -0.002057082 -0.003010725 -0.008466061 12 1 0.004421467 -0.000115252 0.007071185 13 1 0.000830332 0.000150314 -0.000176935 14 1 0.000529063 0.000348964 -0.000204047 15 6 -0.000249366 0.001357519 0.000154598 16 1 -0.000177142 0.000139688 0.000291829 17 1 -0.000549563 -0.000368624 -0.000283570 18 6 0.001102617 -0.001260838 0.000542682 19 1 -0.000199726 0.000367687 -0.000363648 20 1 0.000346889 -0.000163287 -0.000099352 21 6 0.002500998 0.000561525 0.002813670 22 6 -0.001651412 0.001919507 0.000973782 23 8 0.002109187 -0.003083655 0.000570294 24 8 -0.003964791 0.003332429 -0.003426667 25 8 0.001484172 -0.002921600 0.000407233 ------------------------------------------------------------------- Cartesian Forces: Max 0.008822379 RMS 0.002256597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008322655 RMS 0.001050346 Search for a saddle point. Step number 123 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01388 0.00106 0.00145 0.00474 0.00719 Eigenvalues --- 0.00938 0.01203 0.01333 0.01553 0.01753 Eigenvalues --- 0.02039 0.02677 0.02854 0.03194 0.03351 Eigenvalues --- 0.03892 0.04089 0.04265 0.04554 0.04571 Eigenvalues --- 0.05086 0.05178 0.05376 0.05447 0.05667 Eigenvalues --- 0.05853 0.06011 0.06280 0.06721 0.06938 Eigenvalues --- 0.07069 0.07324 0.07771 0.09407 0.10059 Eigenvalues --- 0.10296 0.10738 0.10797 0.13789 0.14179 Eigenvalues --- 0.15770 0.17301 0.17953 0.19844 0.21640 Eigenvalues --- 0.23914 0.26112 0.27831 0.28084 0.28181 Eigenvalues --- 0.28261 0.28571 0.28894 0.29083 0.29239 Eigenvalues --- 0.29365 0.29373 0.29404 0.30071 0.31629 Eigenvalues --- 0.32310 0.36087 0.38313 0.42418 0.42715 Eigenvalues --- 0.43912 0.71112 0.80696 4.50602 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.40929 -0.26906 0.20247 0.19926 0.19856 D19 D45 D39 D36 R9 1 0.19695 -0.18052 -0.17785 0.16964 0.16861 RFO step: Lambda0=3.457552047D-08 Lambda=-8.40498109D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02716031 RMS(Int)= 0.00039921 Iteration 2 RMS(Cart)= 0.00041712 RMS(Int)= 0.00015009 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63827 0.00025 0.00000 -0.00378 -0.00370 2.63456 R2 4.13481 -0.00023 0.00000 0.04661 0.04658 4.18139 R3 2.05569 -0.00014 0.00000 -0.00101 -0.00101 2.05467 R4 2.05155 0.00070 0.00000 0.00212 0.00212 2.05366 R5 7.46854 0.00086 0.00000 0.01323 0.01331 7.48184 R6 2.06127 0.00039 0.00000 0.00140 0.00140 2.06267 R7 2.63234 0.00060 0.00000 0.00175 0.00171 2.63405 R8 2.63666 -0.00107 0.00000 -0.00523 -0.00532 2.63134 R9 8.64218 0.00027 0.00000 -0.04318 -0.04322 8.59896 R10 2.06107 0.00038 0.00000 0.00089 0.00089 2.06196 R11 2.63821 -0.00072 0.00000 -0.00247 -0.00242 2.63579 R12 2.05244 0.00082 0.00000 0.00248 0.00248 2.05492 R13 2.05293 0.00058 0.00000 0.00148 0.00148 2.05441 R14 2.03048 0.00550 0.00000 0.02014 0.02014 2.05062 R15 2.53054 -0.00388 0.00000 0.00181 0.00194 2.53248 R16 2.81574 0.00024 0.00000 0.00117 0.00124 2.81698 R17 2.06824 -0.00832 0.00000 -0.03013 -0.03013 2.03812 R18 2.81266 0.00038 0.00000 0.00290 0.00294 2.81560 R19 2.05437 -0.00016 0.00000 -0.00089 -0.00089 2.05348 R20 2.05370 -0.00012 0.00000 -0.00069 -0.00069 2.05300 R21 4.12809 0.00039 0.00000 0.04546 0.04546 4.17354 R22 2.05413 -0.00015 0.00000 -0.00080 -0.00080 2.05333 R23 2.05436 -0.00015 0.00000 -0.00096 -0.00096 2.05340 R24 2.64682 -0.00395 0.00000 -0.01731 -0.01745 2.62937 R25 2.26994 -0.00614 0.00000 -0.00714 -0.00714 2.26280 R26 2.63215 0.00005 0.00000 0.00520 0.00505 2.63719 R27 2.26761 -0.00331 0.00000 -0.00483 -0.00483 2.26278 A1 1.82865 -0.00073 0.00000 -0.01468 -0.01466 1.81399 A2 2.08224 0.00028 0.00000 0.00593 0.00573 2.08797 A3 2.06723 0.00029 0.00000 0.00738 0.00719 2.07442 A4 1.81118 -0.00019 0.00000 -0.01178 -0.01183 1.79934 A5 1.56434 0.00032 0.00000 -0.00278 -0.00264 1.56169 A6 1.99110 -0.00021 0.00000 0.00343 0.00329 1.99438 A7 2.45937 -0.00007 0.00000 -0.01203 -0.01187 2.44750 A8 2.04277 0.00017 0.00000 0.00655 0.00640 2.04917 A9 2.12107 0.00029 0.00000 0.00918 0.00918 2.13026 A10 0.52474 -0.00027 0.00000 -0.01446 -0.01411 0.51063 A11 1.53732 -0.00014 0.00000 0.01027 0.01015 1.54747 A12 2.05563 -0.00042 0.00000 -0.00758 -0.00775 2.04788 A13 2.10151 0.00007 0.00000 -0.00449 -0.00472 2.09678 A14 2.03637 0.00029 0.00000 0.01165 0.01116 2.04754 A15 2.13699 0.00004 0.00000 -0.00126 -0.00132 2.13567 A16 0.71705 -0.00025 0.00000 -0.02400 -0.02358 0.69347 A17 1.56791 0.00013 0.00000 0.03367 0.03361 1.60152 A18 2.05006 -0.00028 0.00000 -0.00360 -0.00329 2.04677 A19 1.80766 0.00052 0.00000 -0.00306 -0.00332 1.80434 A20 1.78739 -0.00057 0.00000 -0.00753 -0.00742 1.77997 A21 1.59459 -0.00025 0.00000 -0.01210 -0.01196 1.58263 A22 2.08824 -0.00002 0.00000 0.00459 0.00451 2.09275 A23 2.06928 0.00007 0.00000 0.00314 0.00313 2.07241 A24 1.99239 0.00009 0.00000 0.00428 0.00413 1.99652 A25 1.63004 -0.00027 0.00000 -0.02801 -0.02801 1.60202 A26 1.61882 0.00042 0.00000 0.00841 0.00826 1.62708 A27 1.44681 0.00004 0.00000 0.03287 0.03291 1.47972 A28 2.27135 -0.00048 0.00000 -0.00383 -0.00386 2.26749 A29 2.12894 0.00011 0.00000 0.00107 0.00121 2.13015 A30 1.88288 0.00037 0.00000 0.00274 0.00261 1.88549 A31 1.67166 -0.00018 0.00000 -0.00428 -0.00428 1.66738 A32 1.94778 -0.00006 0.00000 -0.02796 -0.02808 1.91970 A33 0.99426 -0.00032 0.00000 0.03087 0.03099 1.02525 A34 2.26376 0.00023 0.00000 0.00376 0.00338 2.26715 A35 1.89328 -0.00063 0.00000 -0.00707 -0.00713 1.88615 A36 2.12587 0.00041 0.00000 0.00355 0.00394 2.12980 A37 2.07859 -0.00016 0.00000 0.00413 0.00409 2.08268 A38 2.08057 0.00003 0.00000 -0.00013 -0.00020 2.08036 A39 1.81922 -0.00009 0.00000 -0.00665 -0.00671 1.81251 A40 1.99325 0.00014 0.00000 0.00559 0.00553 1.99878 A41 1.79894 0.00010 0.00000 -0.00643 -0.00647 1.79248 A42 1.56630 0.00000 0.00000 -0.00475 -0.00465 1.56164 A43 1.81946 -0.00041 0.00000 -0.01089 -0.01113 1.80833 A44 2.10470 0.00021 0.00000 -0.00078 -0.00084 2.10386 A45 2.05857 -0.00014 0.00000 0.00534 0.00532 2.06389 A46 1.77726 -0.00008 0.00000 -0.00302 -0.00300 1.77426 A47 1.58228 0.00039 0.00000 -0.00294 -0.00275 1.57953 A48 1.99055 -0.00001 0.00000 0.00500 0.00494 1.99549 A49 1.87704 0.00080 0.00000 0.00233 0.00247 1.87951 A50 2.26367 0.00061 0.00000 -0.00066 -0.00073 2.26294 A51 2.14247 -0.00141 0.00000 -0.00167 -0.00175 2.14073 A52 1.87627 0.00025 0.00000 0.00125 0.00135 1.87761 A53 2.26423 -0.00006 0.00000 0.00054 0.00049 2.26472 A54 2.14268 -0.00018 0.00000 -0.00178 -0.00183 2.14085 A55 1.89522 -0.00079 0.00000 0.00083 0.00074 1.89596 D1 -1.29061 0.00024 0.00000 0.00424 0.00431 -1.28630 D2 -1.71153 0.00040 0.00000 0.00550 0.00558 -1.70595 D3 1.04573 0.00042 0.00000 0.02735 0.02743 1.07316 D4 0.72507 -0.00039 0.00000 -0.01845 -0.01847 0.70660 D5 0.30415 -0.00023 0.00000 -0.01719 -0.01720 0.28695 D6 3.06141 -0.00021 0.00000 0.00466 0.00464 3.06606 D7 -2.99707 0.00019 0.00000 0.01358 0.01364 -2.98343 D8 2.86519 0.00035 0.00000 0.01484 0.01491 2.88010 D9 -0.66073 0.00037 0.00000 0.03669 0.03676 -0.62398 D10 0.09286 -0.00017 0.00000 -0.01528 -0.01511 0.07774 D11 2.27523 -0.00022 0.00000 -0.01487 -0.01481 2.26042 D12 -1.99890 -0.00026 0.00000 -0.01451 -0.01441 -2.01331 D13 -2.10380 -0.00003 0.00000 -0.00892 -0.00888 -2.11268 D14 0.07857 -0.00008 0.00000 -0.00851 -0.00857 0.07000 D15 2.08763 -0.00012 0.00000 -0.00814 -0.00818 2.07945 D16 2.17675 0.00012 0.00000 -0.01048 -0.01038 2.16637 D17 -1.92406 0.00007 0.00000 -0.01007 -0.01008 -1.93414 D18 0.08500 0.00003 0.00000 -0.00971 -0.00968 0.07532 D19 -1.92392 0.00016 0.00000 0.02281 0.02265 -1.90128 D20 0.35363 -0.00030 0.00000 0.01676 0.01662 0.37025 D21 2.23310 0.00003 0.00000 0.01890 0.01911 2.25221 D22 -1.11083 0.00018 0.00000 0.04269 0.04275 -1.06808 D23 1.16673 -0.00029 0.00000 0.03664 0.03673 1.20345 D24 3.04619 0.00004 0.00000 0.03878 0.03922 3.08541 D25 1.87995 -0.00011 0.00000 0.00083 0.00076 1.88070 D26 -2.12569 -0.00057 0.00000 -0.00522 -0.00527 -2.13095 D27 -0.24622 -0.00024 0.00000 -0.00308 -0.00278 -0.24900 D28 -1.13921 -0.00022 0.00000 -0.00932 -0.00947 -1.14868 D29 -3.11697 0.00007 0.00000 0.00315 0.00310 -3.11387 D30 0.58026 -0.00005 0.00000 -0.01725 -0.01738 0.56288 D31 1.53016 -0.00018 0.00000 -0.00537 -0.00511 1.52506 D32 -0.44759 0.00012 0.00000 0.00711 0.00746 -0.44013 D33 -3.03355 -0.00001 0.00000 -0.01329 -0.01302 -3.04657 D34 1.61534 -0.00008 0.00000 0.01568 0.01533 1.63067 D35 -0.36241 0.00022 0.00000 0.02816 0.02790 -0.33451 D36 -2.94837 0.00009 0.00000 0.00775 0.00742 -2.94095 D37 0.81135 -0.00002 0.00000 0.03460 0.03447 0.84582 D38 -1.16200 0.00034 0.00000 0.04395 0.04392 -1.11808 D39 2.54210 0.00002 0.00000 0.01948 0.01935 2.56145 D40 1.62999 -0.00020 0.00000 0.00984 0.00983 1.63983 D41 -0.34336 0.00015 0.00000 0.01919 0.01929 -0.32407 D42 -2.92245 -0.00017 0.00000 -0.00528 -0.00528 -2.92773 D43 -1.13744 -0.00032 0.00000 -0.00994 -0.00996 -1.14740 D44 -3.11080 0.00004 0.00000 -0.00058 -0.00050 -3.11130 D45 0.59330 -0.00028 0.00000 -0.02505 -0.02508 0.56823 D46 -1.71143 -0.00020 0.00000 -0.02067 -0.02069 -1.73212 D47 0.67863 -0.00008 0.00000 -0.03502 -0.03473 0.64391 D48 2.68139 0.00040 0.00000 -0.01163 -0.01180 2.66959 D49 2.88170 -0.00047 0.00000 -0.03314 -0.03347 2.84824 D50 -1.01142 -0.00035 0.00000 -0.04750 -0.04751 -1.05893 D51 0.99134 0.00013 0.00000 -0.02411 -0.02458 0.96676 D52 0.52848 -0.00001 0.00000 0.00080 0.00094 0.52942 D53 2.91854 0.00011 0.00000 -0.01355 -0.01310 2.90544 D54 -1.36189 0.00059 0.00000 0.00984 0.00983 -1.35206 D55 3.03738 0.00027 0.00000 0.01642 0.01637 3.05375 D56 -0.66159 0.00034 0.00000 0.03685 0.03683 -0.62476 D57 1.04612 0.00029 0.00000 0.02715 0.02721 1.07333 D58 0.82570 0.00005 0.00000 -0.00389 -0.00407 0.82163 D59 -2.87327 0.00013 0.00000 0.01654 0.01639 -2.85688 D60 -1.16555 0.00008 0.00000 0.00684 0.00677 -1.15878 D61 0.27271 0.00004 0.00000 -0.00658 -0.00633 0.26638 D62 2.85692 0.00011 0.00000 0.01385 0.01413 2.87105 D63 -1.71855 0.00006 0.00000 0.00416 0.00451 -1.71404 D64 0.47280 0.00008 0.00000 -0.00088 -0.00092 0.47188 D65 -1.69837 0.00021 0.00000 0.04228 0.04238 -1.65598 D66 1.46856 -0.00025 0.00000 0.03105 0.03107 1.49962 D67 2.16193 0.00002 0.00000 -0.03114 -0.03123 2.13070 D68 -0.00923 0.00014 0.00000 0.01202 0.01208 0.00284 D69 -3.12550 -0.00032 0.00000 0.00079 0.00076 -3.12473 D70 -0.98315 -0.00010 0.00000 -0.03813 -0.03823 -1.02138 D71 3.12887 0.00002 0.00000 0.00503 0.00508 3.13394 D72 0.01260 -0.00044 0.00000 -0.00620 -0.00624 0.00637 D73 -1.59303 -0.00012 0.00000 -0.01756 -0.01748 -1.61052 D74 1.54943 -0.00029 0.00000 -0.02276 -0.02269 1.52674 D75 3.12683 0.00018 0.00000 -0.00475 -0.00477 3.12206 D76 -0.01389 0.00002 0.00000 -0.00995 -0.00998 -0.02387 D77 -0.01161 0.00029 0.00000 0.00156 0.00158 -0.01004 D78 3.13085 0.00013 0.00000 -0.00364 -0.00363 3.12722 D79 1.47055 0.00050 0.00000 0.02041 0.02013 1.49068 D80 -1.66617 0.00019 0.00000 0.01882 0.01859 -1.64758 D81 -0.00948 0.00042 0.00000 0.00877 0.00881 -0.00067 D82 3.13699 0.00012 0.00000 0.00718 0.00727 -3.13893 D83 -3.12815 0.00000 0.00000 -0.00142 -0.00143 -3.12958 D84 0.01832 -0.00030 0.00000 -0.00301 -0.00297 0.01535 D85 0.10701 -0.00039 0.00000 -0.02423 -0.02420 0.08281 D86 2.30840 -0.00037 0.00000 -0.03137 -0.03137 2.27703 D87 -1.97185 -0.00030 0.00000 -0.02725 -0.02726 -1.99911 D88 -2.07504 -0.00021 0.00000 -0.02279 -0.02275 -2.09779 D89 0.12636 -0.00019 0.00000 -0.02993 -0.02992 0.09643 D90 2.12929 -0.00012 0.00000 -0.02581 -0.02582 2.10347 D91 2.20405 -0.00037 0.00000 -0.02670 -0.02666 2.17740 D92 -1.87774 -0.00035 0.00000 -0.03383 -0.03383 -1.91157 D93 0.12520 -0.00028 0.00000 -0.02972 -0.02972 0.09548 D94 0.00550 -0.00003 0.00000 0.00398 0.00402 0.00952 D95 -3.13689 0.00012 0.00000 0.00874 0.00878 -3.12811 D96 0.00192 -0.00023 0.00000 -0.00759 -0.00767 -0.00575 D97 3.13905 0.00005 0.00000 -0.00613 -0.00626 3.13279 Item Value Threshold Converged? Maximum Force 0.008323 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.104221 0.001800 NO RMS Displacement 0.027222 0.001200 NO Predicted change in Energy=-4.430000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836823 -1.343251 0.391486 2 6 0 -0.457821 -1.408013 0.197022 3 6 0 -0.943750 1.357367 0.803923 4 6 0 -2.199260 0.770188 0.937423 5 1 0 -2.506403 -1.498357 -0.451009 6 1 0 -2.246322 -1.650727 1.350025 7 1 0 -3.001425 1.044904 0.256589 8 1 0 -2.533604 0.470555 1.927536 9 6 0 2.301823 -0.304012 -2.418506 10 1 0 2.463295 -1.330098 -2.732530 11 6 0 1.522975 0.646499 -2.953184 12 1 0 0.877342 0.607353 -3.816225 13 1 0 -0.712357 1.833005 -0.150444 14 1 0 -0.091280 -1.339510 -0.828828 15 6 0 0.130764 1.017262 1.625637 16 1 0 1.109607 1.444916 1.426143 17 1 0 -0.054362 0.782491 2.670089 18 6 0 0.447373 -1.130503 1.220012 19 1 0 1.517479 -1.163474 1.034439 20 1 0 0.162035 -1.374885 2.239615 21 6 0 2.995476 0.279519 -1.235091 22 6 0 1.686419 1.887004 -2.144241 23 8 0 2.592875 1.606500 -1.120916 24 8 0 3.764806 -0.230184 -0.472100 25 8 0 1.172913 2.960620 -2.276357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394151 0.000000 3 C 2.874199 2.872592 0.000000 4 C 2.212698 2.885371 1.392446 0.000000 5 H 1.087287 2.150534 3.488825 2.677382 0.000000 6 H 1.086751 2.141743 3.323184 2.456275 1.826083 7 H 2.660410 3.534158 2.152030 1.087415 2.685874 8 H 2.476862 3.291287 2.139294 1.087148 3.087852 9 C 5.109252 3.959222 4.866001 5.716284 5.330717 10 H 5.315135 4.137785 5.597939 6.294376 5.470974 11 C 5.141417 4.250691 4.550375 5.385828 5.205495 12 H 5.373675 4.685137 5.022415 5.664729 5.216170 13 H 3.412729 3.269514 1.091141 2.126949 3.795644 14 H 2.129813 1.091519 3.265842 3.466129 2.449653 15 C 3.311578 2.875645 1.394800 2.442068 4.194693 16 H 4.186388 3.479479 2.147347 3.412141 5.026141 17 H 3.589983 3.328235 2.145710 2.757330 4.577775 18 C 2.439112 1.393878 2.880599 3.270650 3.413564 19 H 3.420095 2.159369 3.530641 4.190777 4.302363 20 H 2.722502 2.134831 3.278594 3.445687 3.791473 21 C 5.350725 4.101704 4.564738 5.652067 5.834922 22 C 5.410887 4.575633 3.986223 5.083545 5.648669 23 O 5.532686 4.486757 4.034202 5.282114 6.007624 24 O 5.776067 4.434590 5.130210 6.209475 6.398185 25 O 5.890603 5.278433 4.066793 5.147613 6.062321 6 7 8 9 10 6 H 0.000000 7 H 3.005364 0.000000 8 H 2.217180 1.827785 0.000000 9 C 6.058142 6.090989 6.547472 0.000000 10 H 6.241038 6.666231 7.065944 1.085143 0.000000 11 C 6.164613 5.561615 6.348875 1.340133 2.199960 12 H 6.445645 5.641285 6.681621 2.193935 2.728252 13 H 4.091558 2.454916 3.080781 4.335462 5.172732 14 H 3.080335 3.915674 4.103513 3.053894 3.185910 15 C 3.583946 3.418431 2.736583 4.776437 5.472149 16 H 4.566296 4.292837 3.804440 4.388787 5.179550 17 H 3.530979 3.818249 2.606785 5.711908 6.323759 18 C 2.746548 4.189843 3.456906 4.166639 4.441438 19 H 3.808308 5.089448 4.458581 3.643720 3.887465 20 H 2.582178 4.449186 3.281693 5.236750 5.479054 21 C 6.155089 6.226857 6.372553 1.490683 2.261948 22 C 6.339707 5.333760 6.032768 2.292269 3.361453 23 O 6.335053 5.788705 6.071590 2.327769 3.352268 24 O 6.439856 6.923780 6.776375 2.436035 2.830775 25 O 6.790165 5.245082 6.132814 3.457234 4.503714 11 12 13 14 15 11 C 0.000000 12 H 1.078524 0.000000 13 H 3.776223 4.179392 0.000000 14 H 3.326099 3.695002 3.303149 0.000000 15 C 4.800137 5.508109 2.128557 3.409996 0.000000 16 H 4.470665 5.313932 2.440449 3.778896 1.086655 17 H 5.841890 6.555228 3.080899 4.092270 1.086402 18 C 4.661568 5.344969 3.464896 2.128750 2.208544 19 H 4.379174 5.203320 3.918546 2.467966 2.651057 20 H 5.736141 6.412030 4.094814 3.079085 2.469882 21 C 2.292330 3.355029 4.163870 3.509183 4.115168 22 C 1.489951 2.255580 3.119659 3.911638 4.169951 23 O 2.328839 3.347542 3.452199 3.996120 3.735337 24 O 3.456900 4.496898 4.940163 4.028307 4.377543 25 O 2.436348 2.827794 3.057003 4.710057 4.481994 16 17 18 19 20 16 H 0.000000 17 H 1.827849 0.000000 18 C 2.667177 2.452348 0.000000 19 H 2.668987 2.988782 1.086578 0.000000 20 H 3.083977 2.210523 1.086614 1.826026 0.000000 21 C 3.463643 4.980455 3.809006 3.068790 4.779019 22 C 3.643596 5.237179 4.686020 4.408851 5.672906 23 O 2.951898 4.696655 4.192172 3.670802 5.107916 24 O 3.668702 5.048258 3.831342 2.862022 4.652279 25 O 4.001233 5.542362 5.430312 5.299834 6.341331 21 22 23 24 25 21 C 0.000000 22 C 2.263669 0.000000 23 O 1.391403 1.395543 0.000000 24 O 1.197422 3.405618 2.273278 0.000000 25 O 3.405037 1.197411 2.277054 4.489374 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.009967 -0.447141 -1.321626 2 6 0 -1.854088 -1.119060 -0.926500 3 6 0 -1.891174 1.229268 0.727514 4 6 0 -3.079987 1.319968 0.008207 5 1 0 -3.064342 -0.009758 -2.315574 6 1 0 -3.967554 -0.772200 -0.923644 7 1 0 -3.223661 2.131164 -0.701576 8 1 0 -3.996649 0.955743 0.465332 9 6 0 2.084399 -0.815391 -1.193985 10 1 0 2.136223 -1.652396 -1.882659 11 6 0 2.041853 0.500909 -1.441980 12 1 0 2.047085 1.028132 -2.382842 13 1 0 -1.030389 1.778945 0.343465 14 1 0 -0.949637 -0.951238 -1.514053 15 6 0 -1.638373 0.191218 1.624181 16 1 0 -0.662707 0.122632 2.097668 17 1 0 -2.456469 -0.207716 2.217342 18 6 0 -1.695023 -1.621548 0.363888 19 1 0 -0.773233 -2.118879 0.653055 20 1 0 -2.577673 -1.972443 0.891650 21 6 0 2.063291 -1.007349 0.284136 22 6 0 2.000463 1.216177 -0.135598 23 8 0 2.020235 0.252353 0.873457 24 8 0 2.074257 -2.019732 0.923497 25 8 0 1.954338 2.390592 0.093348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0553901 0.4984488 0.4378795 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 757.2218815760 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001803 -0.002734 0.003560 Ang= 0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834052292 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085860 -0.000273617 0.000254574 2 6 0.000059504 -0.000611260 0.001078052 3 6 0.000205534 -0.000326631 0.000245872 4 6 -0.000280611 0.000672385 -0.000144019 5 1 -0.000065832 0.000136090 0.000037103 6 1 0.000123529 0.000284165 -0.000116990 7 1 0.000294913 -0.000299541 -0.000107344 8 1 -0.000012239 -0.000079324 -0.000236404 9 6 -0.001780022 0.001866457 -0.003054212 10 1 -0.000809453 0.001841962 0.000812873 11 6 0.005261144 -0.003063593 0.003070382 12 1 -0.001752317 -0.000318001 -0.001921847 13 1 -0.000078745 -0.000206813 -0.000089726 14 1 -0.000494308 0.000599684 0.000029537 15 6 0.000030762 0.000067101 -0.000126678 16 1 0.000120785 0.000191534 0.000287981 17 1 -0.000247850 -0.000247505 -0.000086228 18 6 -0.000445718 -0.000142623 -0.000404313 19 1 0.000054046 0.000158024 -0.000369106 20 1 0.000307376 -0.000037961 0.000168806 21 6 -0.000951365 -0.000123484 -0.001038982 22 6 -0.000104588 -0.000857014 0.000593293 23 8 -0.000512967 0.000976330 -0.000141105 24 8 0.001238327 -0.000800052 0.001214761 25 8 -0.000245763 0.000593687 0.000043722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261144 RMS 0.001076382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295521 RMS 0.000476701 Search for a saddle point. Step number 124 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01392 -0.00155 0.00156 0.00473 0.00690 Eigenvalues --- 0.00948 0.01192 0.01334 0.01551 0.01753 Eigenvalues --- 0.02035 0.02670 0.02855 0.03195 0.03349 Eigenvalues --- 0.03885 0.04079 0.04263 0.04539 0.04568 Eigenvalues --- 0.05085 0.05161 0.05368 0.05425 0.05656 Eigenvalues --- 0.05848 0.06002 0.06274 0.06702 0.06934 Eigenvalues --- 0.07059 0.07322 0.07823 0.09400 0.10072 Eigenvalues --- 0.10292 0.10747 0.10794 0.13791 0.14171 Eigenvalues --- 0.15822 0.17251 0.17934 0.19826 0.21676 Eigenvalues --- 0.23912 0.26821 0.27861 0.28090 0.28182 Eigenvalues --- 0.28261 0.28574 0.28896 0.29085 0.29240 Eigenvalues --- 0.29365 0.29373 0.29419 0.30079 0.31638 Eigenvalues --- 0.32312 0.36085 0.38299 0.42421 0.42724 Eigenvalues --- 0.43911 0.71291 0.80698 4.50867 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.39950 -0.27766 0.20762 0.19636 0.19616 D19 R9 D39 D45 D36 1 0.19418 0.18151 -0.18131 -0.17560 0.16834 RFO step: Lambda0=1.870678469D-06 Lambda=-1.69642865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.05178093 RMS(Int)= 0.00235066 Iteration 2 RMS(Cart)= 0.00367681 RMS(Int)= 0.00039199 Iteration 3 RMS(Cart)= 0.00000301 RMS(Int)= 0.00039198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 -0.00021 0.00000 -0.01001 -0.00965 2.62491 R2 4.18139 -0.00036 0.00000 0.08957 0.08994 4.27133 R3 2.05467 -0.00001 0.00000 -0.00094 -0.00094 2.05373 R4 2.05366 -0.00023 0.00000 -0.00215 -0.00215 2.05151 R5 7.48184 0.00053 0.00000 -0.07182 -0.07139 7.41046 R6 2.06267 -0.00016 0.00000 -0.00104 -0.00104 2.06163 R7 2.63405 -0.00048 0.00000 -0.00378 -0.00396 2.63009 R8 2.63134 -0.00023 0.00000 -0.00564 -0.00584 2.62550 R9 8.59896 0.00004 0.00000 -0.22855 -0.22897 8.36999 R10 2.06196 -0.00003 0.00000 -0.00112 -0.00112 2.06084 R11 2.63579 -0.00003 0.00000 -0.00114 -0.00109 2.63470 R12 2.05492 -0.00023 0.00000 -0.00231 -0.00231 2.05261 R13 2.05441 -0.00019 0.00000 -0.00291 -0.00291 2.05150 R14 2.05062 -0.00209 0.00000 -0.02107 -0.02107 2.02955 R15 2.53248 -0.00430 0.00000 -0.00123 -0.00107 2.53141 R16 2.81698 0.00024 0.00000 -0.00219 -0.00216 2.81482 R17 2.03812 0.00260 0.00000 0.02649 0.02649 2.06461 R18 2.81560 0.00031 0.00000 -0.00200 -0.00188 2.81372 R19 2.05348 0.00013 0.00000 0.00009 0.00009 2.05357 R20 2.05300 0.00001 0.00000 -0.00014 -0.00014 2.05286 R21 4.17354 0.00005 0.00000 0.06660 0.06631 4.23986 R22 2.05333 0.00011 0.00000 0.00054 0.00054 2.05387 R23 2.05340 0.00009 0.00000 0.00029 0.00029 2.05369 R24 2.62937 0.00041 0.00000 0.00974 0.00953 2.63890 R25 2.26280 0.00191 0.00000 0.00784 0.00784 2.27064 R26 2.63719 -0.00071 0.00000 -0.00404 -0.00420 2.63300 R27 2.26278 0.00063 0.00000 0.00377 0.00377 2.26655 A1 1.81399 -0.00011 0.00000 -0.02486 -0.02524 1.78875 A2 2.08797 0.00000 0.00000 0.00958 0.00892 2.09689 A3 2.07442 0.00011 0.00000 0.00977 0.00923 2.08365 A4 1.79934 -0.00017 0.00000 -0.02435 -0.02412 1.77522 A5 1.56169 0.00009 0.00000 -0.00426 -0.00395 1.55774 A6 1.99438 -0.00001 0.00000 0.00959 0.00912 2.00350 A7 2.44750 -0.00015 0.00000 -0.01135 -0.01109 2.43642 A8 2.04917 -0.00039 0.00000 -0.00505 -0.00481 2.04436 A9 2.13026 0.00033 0.00000 0.01875 0.01840 2.14865 A10 0.51063 0.00023 0.00000 0.00540 0.00588 0.51651 A11 1.54747 -0.00021 0.00000 0.00023 0.00019 1.54766 A12 2.04788 0.00003 0.00000 -0.00105 -0.00169 2.04619 A13 2.09678 0.00012 0.00000 -0.01303 -0.01461 2.08217 A14 2.04754 -0.00008 0.00000 0.00584 0.00424 2.05178 A15 2.13567 0.00026 0.00000 0.00382 0.00370 2.13936 A16 0.69347 0.00006 0.00000 -0.03516 -0.03423 0.65924 A17 1.60152 -0.00031 0.00000 0.05902 0.05920 1.66072 A18 2.04677 -0.00017 0.00000 0.00215 0.00308 2.04984 A19 1.80434 -0.00001 0.00000 -0.00617 -0.00741 1.79693 A20 1.77997 -0.00015 0.00000 -0.00172 -0.00124 1.77873 A21 1.58263 -0.00005 0.00000 -0.03313 -0.03249 1.55014 A22 2.09275 0.00007 0.00000 0.00419 0.00411 2.09686 A23 2.07241 0.00001 0.00000 0.00692 0.00669 2.07909 A24 1.99652 0.00002 0.00000 0.00964 0.00921 2.00573 A25 1.60202 -0.00010 0.00000 -0.04135 -0.04101 1.56102 A26 1.62708 0.00027 0.00000 0.01480 0.01483 1.64191 A27 1.47972 -0.00032 0.00000 0.02922 0.02879 1.50851 A28 2.26749 -0.00031 0.00000 -0.00036 -0.00060 2.26689 A29 2.13015 -0.00021 0.00000 0.00078 0.00096 2.13111 A30 1.88549 0.00052 0.00000 -0.00036 -0.00031 1.88518 A31 1.66738 0.00019 0.00000 0.01237 0.01209 1.67947 A32 1.91970 -0.00002 0.00000 -0.05426 -0.05474 1.86496 A33 1.02525 -0.00036 0.00000 0.03861 0.03925 1.06450 A34 2.26715 -0.00027 0.00000 -0.00121 -0.00183 2.26532 A35 1.88615 0.00043 0.00000 0.00291 0.00262 1.88877 A36 2.12980 -0.00016 0.00000 -0.00144 -0.00074 2.12906 A37 2.08268 -0.00005 0.00000 0.00985 0.00984 2.09252 A38 2.08036 0.00009 0.00000 -0.00266 -0.00279 2.07758 A39 1.81251 -0.00022 0.00000 -0.00971 -0.01032 1.80219 A40 1.99878 -0.00001 0.00000 0.00666 0.00649 2.00527 A41 1.79248 0.00013 0.00000 -0.01319 -0.01296 1.77951 A42 1.56164 0.00004 0.00000 -0.00429 -0.00397 1.55767 A43 1.80833 -0.00005 0.00000 -0.01281 -0.01378 1.79455 A44 2.10386 -0.00001 0.00000 -0.00588 -0.00589 2.09798 A45 2.06389 0.00003 0.00000 0.01365 0.01361 2.07750 A46 1.77426 -0.00006 0.00000 -0.00143 -0.00117 1.77308 A47 1.57953 0.00008 0.00000 -0.00888 -0.00831 1.57122 A48 1.99549 0.00000 0.00000 0.00495 0.00478 2.00027 A49 1.87951 -0.00020 0.00000 -0.00207 -0.00198 1.87752 A50 2.26294 0.00010 0.00000 0.00159 0.00153 2.26447 A51 2.14073 0.00009 0.00000 0.00045 0.00039 2.14112 A52 1.87761 0.00013 0.00000 -0.00032 -0.00009 1.87752 A53 2.26472 0.00007 0.00000 0.00021 0.00008 2.26480 A54 2.14085 -0.00019 0.00000 0.00010 -0.00003 2.14082 A55 1.89596 -0.00088 0.00000 -0.00021 -0.00031 1.89565 D1 -1.28630 0.00026 0.00000 0.03946 0.03963 -1.24667 D2 -1.70595 0.00027 0.00000 0.02096 0.02076 -1.68519 D3 1.07316 0.00017 0.00000 0.06003 0.05985 1.13301 D4 0.70660 -0.00003 0.00000 -0.00457 -0.00450 0.70210 D5 0.28695 -0.00001 0.00000 -0.02308 -0.02337 0.26358 D6 3.06606 -0.00011 0.00000 0.01599 0.01572 3.08178 D7 -2.98343 0.00019 0.00000 0.05598 0.05638 -2.92705 D8 2.88010 0.00020 0.00000 0.03748 0.03751 2.91762 D9 -0.62398 0.00010 0.00000 0.07655 0.07660 -0.54737 D10 0.07774 -0.00017 0.00000 -0.06115 -0.06057 0.01717 D11 2.26042 -0.00016 0.00000 -0.05988 -0.05968 2.20075 D12 -2.01331 -0.00017 0.00000 -0.05811 -0.05787 -2.07118 D13 -2.11268 -0.00005 0.00000 -0.04901 -0.04889 -2.16156 D14 0.07000 -0.00003 0.00000 -0.04774 -0.04799 0.02201 D15 2.07945 -0.00005 0.00000 -0.04597 -0.04618 2.03327 D16 2.16637 -0.00005 0.00000 -0.05545 -0.05514 2.11123 D17 -1.93414 -0.00003 0.00000 -0.05418 -0.05425 -1.98838 D18 0.07532 -0.00004 0.00000 -0.05241 -0.05244 0.02288 D19 -1.90128 0.00018 0.00000 0.05843 0.05805 -1.84323 D20 0.37025 -0.00011 0.00000 0.05524 0.05466 0.42491 D21 2.25221 0.00038 0.00000 0.05459 0.05467 2.30687 D22 -1.06808 -0.00007 0.00000 0.09636 0.09613 -0.97195 D23 1.20345 -0.00037 0.00000 0.09316 0.09274 1.29619 D24 3.08541 0.00013 0.00000 0.09252 0.09275 -3.10503 D25 1.88070 0.00010 0.00000 0.03425 0.03440 1.91511 D26 -2.13095 -0.00019 0.00000 0.03106 0.03101 -2.09994 D27 -0.24900 0.00030 0.00000 0.03042 0.03102 -0.21798 D28 -1.14868 0.00004 0.00000 -0.00094 -0.00116 -1.14985 D29 -3.11387 0.00015 0.00000 0.01334 0.01326 -3.10061 D30 0.56288 0.00012 0.00000 -0.01442 -0.01478 0.54809 D31 1.52506 -0.00010 0.00000 0.00263 0.00266 1.52772 D32 -0.44013 0.00002 0.00000 0.01691 0.01708 -0.42305 D33 -3.04657 -0.00002 0.00000 -0.01086 -0.01096 -3.05753 D34 1.63067 -0.00015 0.00000 0.03732 0.03736 1.66804 D35 -0.33451 -0.00003 0.00000 0.05160 0.05178 -0.28273 D36 -2.94095 -0.00007 0.00000 0.02383 0.02374 -2.91721 D37 0.84582 -0.00007 0.00000 0.08764 0.08719 0.93301 D38 -1.11808 0.00009 0.00000 0.09218 0.09207 -1.02601 D39 2.56145 -0.00012 0.00000 0.04698 0.04646 2.60790 D40 1.63983 0.00000 0.00000 0.04641 0.04630 1.68612 D41 -0.32407 0.00016 0.00000 0.05095 0.05117 -0.27290 D42 -2.92773 -0.00005 0.00000 0.00575 0.00557 -2.92217 D43 -1.14740 0.00004 0.00000 0.00804 0.00810 -1.13930 D44 -3.11130 0.00020 0.00000 0.01258 0.01297 -3.09832 D45 0.56823 -0.00001 0.00000 -0.03262 -0.03263 0.53559 D46 -1.73212 0.00001 0.00000 -0.01546 -0.01485 -1.74696 D47 0.64391 -0.00020 0.00000 -0.03727 -0.03657 0.60734 D48 2.66959 -0.00041 0.00000 -0.00778 -0.00793 2.66166 D49 2.84824 0.00026 0.00000 -0.02477 -0.02524 2.82300 D50 -1.05893 0.00005 0.00000 -0.04658 -0.04695 -1.10588 D51 0.96676 -0.00016 0.00000 -0.01709 -0.01832 0.94844 D52 0.52942 0.00016 0.00000 0.02856 0.02931 0.55873 D53 2.90544 -0.00005 0.00000 0.00674 0.00759 2.91303 D54 -1.35206 -0.00026 0.00000 0.03624 0.03623 -1.31584 D55 3.05375 0.00008 0.00000 0.03602 0.03578 3.08953 D56 -0.62476 0.00015 0.00000 0.06625 0.06620 -0.55856 D57 1.07333 0.00010 0.00000 0.05453 0.05453 1.12787 D58 0.82163 0.00004 0.00000 0.00210 0.00168 0.82331 D59 -2.85688 0.00011 0.00000 0.03233 0.03211 -2.82478 D60 -1.15878 0.00006 0.00000 0.02061 0.02043 -1.13835 D61 0.26638 0.00011 0.00000 -0.00303 -0.00260 0.26378 D62 2.87105 0.00017 0.00000 0.02719 0.02782 2.89887 D63 -1.71404 0.00012 0.00000 0.01547 0.01615 -1.69788 D64 0.47188 -0.00005 0.00000 -0.00930 -0.01033 0.46154 D65 -1.65598 -0.00005 0.00000 0.05721 0.05691 -1.59908 D66 1.49962 -0.00041 0.00000 0.03519 0.03474 1.53436 D67 2.13070 0.00000 0.00000 -0.05103 -0.05160 2.07911 D68 0.00284 0.00000 0.00000 0.01548 0.01564 0.01849 D69 -3.12473 -0.00035 0.00000 -0.00654 -0.00653 -3.13126 D70 -1.02138 0.00018 0.00000 -0.04479 -0.04540 -1.06679 D71 3.13394 0.00018 0.00000 0.02172 0.02184 -3.12740 D72 0.00637 -0.00018 0.00000 -0.00030 -0.00033 0.00603 D73 -1.61052 -0.00002 0.00000 -0.02870 -0.02856 -1.63907 D74 1.52674 -0.00012 0.00000 -0.03695 -0.03682 1.48992 D75 3.12206 0.00028 0.00000 0.00201 0.00197 3.12403 D76 -0.02387 0.00018 0.00000 -0.00624 -0.00630 -0.03016 D77 -0.01004 0.00012 0.00000 -0.00362 -0.00363 -0.01367 D78 3.12722 0.00002 0.00000 -0.01188 -0.01190 3.11532 D79 1.49068 0.00000 0.00000 0.03202 0.03173 1.52240 D80 -1.64758 -0.00001 0.00000 0.03789 0.03765 -1.60993 D81 -0.00067 0.00018 0.00000 0.00416 0.00424 0.00358 D82 -3.13893 0.00016 0.00000 0.01004 0.01017 -3.12875 D83 -3.12958 -0.00014 0.00000 -0.01576 -0.01583 3.13778 D84 0.01535 -0.00016 0.00000 -0.00989 -0.00990 0.00545 D85 0.08281 -0.00022 0.00000 -0.07041 -0.07028 0.01253 D86 2.27703 -0.00029 0.00000 -0.08309 -0.08309 2.19394 D87 -1.99911 -0.00027 0.00000 -0.08022 -0.08021 -2.07933 D88 -2.09779 -0.00013 0.00000 -0.07109 -0.07099 -2.16878 D89 0.09643 -0.00019 0.00000 -0.08377 -0.08380 0.01264 D90 2.10347 -0.00018 0.00000 -0.08090 -0.08092 2.02255 D91 2.17740 -0.00014 0.00000 -0.07565 -0.07554 2.10185 D92 -1.91157 -0.00021 0.00000 -0.08833 -0.08835 -1.99992 D93 0.09548 -0.00019 0.00000 -0.08545 -0.08547 0.01000 D94 0.00952 -0.00001 0.00000 0.00626 0.00632 0.01584 D95 -3.12811 0.00007 0.00000 0.01381 0.01387 -3.11424 D96 -0.00575 -0.00010 0.00000 -0.00644 -0.00652 -0.01228 D97 3.13279 -0.00008 0.00000 -0.01181 -0.01193 3.12086 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.254234 0.001800 NO RMS Displacement 0.053098 0.001200 NO Predicted change in Energy=-5.267019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.815525 -1.390684 0.416957 2 6 0 -0.440479 -1.428632 0.223956 3 6 0 -0.918547 1.352824 0.757607 4 6 0 -2.187482 0.795418 0.854595 5 1 0 -2.488840 -1.566232 -0.417873 6 1 0 -2.223749 -1.640559 1.391367 7 1 0 -2.949925 1.044187 0.122054 8 1 0 -2.566862 0.512111 1.831506 9 6 0 2.238058 -0.296630 -2.406966 10 1 0 2.347076 -1.318226 -2.719884 11 6 0 1.470403 0.678765 -2.910698 12 1 0 0.767265 0.654037 -3.746545 13 1 0 -0.642988 1.818338 -0.189315 14 1 0 -0.081093 -1.384567 -0.805177 15 6 0 0.112298 1.030627 1.639314 16 1 0 1.101815 1.455724 1.494165 17 1 0 -0.132244 0.782223 2.668198 18 6 0 0.476756 -1.145356 1.231675 19 1 0 1.542525 -1.152103 1.018698 20 1 0 0.219427 -1.381709 2.260745 21 6 0 2.997485 0.263639 -1.254536 22 6 0 1.704644 1.914220 -2.113345 23 8 0 2.644480 1.609071 -1.131032 24 8 0 3.774613 -0.273925 -0.512327 25 8 0 1.212663 3.002609 -2.222628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389043 0.000000 3 C 2.906449 2.872251 0.000000 4 C 2.260293 2.897607 1.389354 0.000000 5 H 1.086789 2.150967 3.516882 2.699515 0.000000 6 H 1.085615 2.141918 3.326491 2.494679 1.830067 7 H 2.702300 3.524562 2.150739 1.086195 2.705255 8 H 2.487184 3.297303 2.139392 1.085609 3.063543 9 C 5.059943 3.921446 4.764387 5.604976 5.283175 10 H 5.212702 4.055717 5.467335 6.148708 5.361608 11 C 5.114022 4.233042 4.429210 5.250825 5.189392 12 H 5.309090 4.643386 4.859800 5.470011 5.158670 13 H 3.469903 3.279423 1.090550 2.126400 3.861958 14 H 2.121768 1.090970 3.261431 3.456017 2.445455 15 C 3.327673 2.890805 1.394223 2.441331 4.212079 16 H 4.215837 3.508790 2.152897 3.415337 5.067633 17 H 3.552893 3.310167 2.143412 2.741046 4.537909 18 C 2.445098 1.391784 2.900433 3.317674 3.419488 19 H 3.419870 2.154155 3.521321 4.211024 4.299667 20 H 2.746027 2.141538 3.321457 3.536998 3.813627 21 C 5.356840 4.107227 4.535455 5.622732 5.843645 22 C 5.451275 4.608599 3.929207 5.020860 5.707317 23 O 5.593428 4.536584 4.040765 5.287022 6.078002 24 O 5.775843 4.431981 5.126870 6.209554 6.396078 25 O 5.953012 5.324899 4.018166 5.089400 6.150819 6 7 8 9 10 6 H 0.000000 7 H 3.057179 0.000000 8 H 2.223833 1.830865 0.000000 9 C 6.011755 5.925276 6.458016 0.000000 10 H 6.156193 6.458779 6.943491 1.073993 0.000000 11 C 6.126482 5.373120 6.230231 1.339566 2.189278 12 H 6.372556 5.379199 6.500092 2.204875 2.727574 13 H 4.118413 2.453205 3.080785 4.206126 5.018196 14 H 3.079174 3.871536 4.090053 3.021224 3.092977 15 C 3.557222 3.417524 2.735635 4.759501 5.432675 16 H 4.544987 4.297516 3.803077 4.424999 5.196506 17 H 3.445949 3.806678 2.588509 5.704344 6.292086 18 C 2.750173 4.215151 3.517187 4.130645 4.375249 19 H 3.816057 5.080331 4.507475 3.598718 3.827779 20 H 2.606133 4.528108 3.396205 5.199979 5.416418 21 C 6.155327 6.154343 6.367680 1.489538 2.252237 22 C 6.352301 5.236313 5.981097 2.293164 3.351017 23 O 6.373557 5.760788 6.094098 2.329138 3.343945 24 O 6.439882 6.881807 6.806300 2.439503 2.828734 25 O 6.813875 5.163341 6.076463 3.459826 4.494860 11 12 13 14 15 11 C 0.000000 12 H 1.092544 0.000000 13 H 3.629184 3.999787 0.000000 14 H 3.331320 3.677943 3.309624 0.000000 15 C 4.761394 5.438592 2.129514 3.441816 0.000000 16 H 4.488022 5.312218 2.451516 3.841028 1.086701 17 H 5.805451 6.478771 3.082170 4.094133 1.086328 18 C 4.634006 5.301405 3.472250 2.125367 2.243636 19 H 4.335600 5.154678 3.880629 2.452895 2.682355 20 H 5.705639 6.366468 4.121511 3.080617 2.493395 21 C 2.290673 3.366957 4.099369 3.520816 4.157757 22 C 1.488956 2.265851 3.036850 3.972676 4.171181 23 O 2.326186 3.358114 3.426086 4.061624 3.797546 24 O 3.459651 4.512806 4.898683 4.023153 4.443418 25 O 2.437237 2.834870 2.996715 4.788557 4.473714 16 17 18 19 20 16 H 0.000000 17 H 1.831627 0.000000 18 C 2.687977 2.479928 0.000000 19 H 2.687202 3.044227 1.086862 0.000000 20 H 3.068758 2.229864 1.086768 1.829204 0.000000 21 C 3.545418 5.044995 3.810589 3.047757 4.773046 22 C 3.686156 5.245830 4.696582 4.386150 5.674652 23 O 3.048768 4.777867 4.227089 3.668749 5.131256 24 O 3.763183 5.147302 3.831031 2.845602 4.642893 25 O 4.027368 5.537063 5.447879 5.279833 6.348968 21 22 23 24 25 21 C 0.000000 22 C 2.265703 0.000000 23 O 1.396443 1.393323 0.000000 24 O 1.201573 3.411160 2.281594 0.000000 25 O 3.409508 1.199407 2.276758 4.497154 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.043361 -0.504170 -1.277629 2 6 0 -1.885681 -1.152937 -0.867364 3 6 0 -1.832617 1.260587 0.688885 4 6 0 -3.009410 1.386163 -0.038915 5 1 0 -3.117563 -0.105828 -2.286057 6 1 0 -3.992396 -0.768901 -0.821767 7 1 0 -3.100156 2.155104 -0.800699 8 1 0 -3.946581 1.078881 0.414775 9 6 0 2.006222 -0.821771 -1.215448 10 1 0 2.004076 -1.645389 -1.904730 11 6 0 1.968829 0.496242 -1.451838 12 1 0 1.912040 1.035168 -2.400514 13 1 0 -0.944676 1.762467 0.302911 14 1 0 -0.996253 -1.021933 -1.485403 15 6 0 -1.642593 0.261142 1.642226 16 1 0 -0.686771 0.173384 2.151757 17 1 0 -2.497560 -0.096042 2.209287 18 6 0 -1.697188 -1.624940 0.428300 19 1 0 -0.756840 -2.092325 0.708598 20 1 0 -2.558900 -1.965910 0.995976 21 6 0 2.061893 -1.023834 0.259271 22 6 0 2.007107 1.205190 -0.143053 23 8 0 2.072941 0.237880 0.857610 24 8 0 2.082243 -2.043392 0.894773 25 8 0 1.980112 2.380674 0.093773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462497 0.5029179 0.4381263 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.7947605662 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007232 -0.005187 0.004104 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833808344 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278618 0.001341740 -0.000321173 2 6 -0.000226749 -0.003375118 -0.000555474 3 6 0.000155571 0.001069318 0.001061525 4 6 0.000348060 -0.000385808 -0.000106445 5 1 0.000119019 -0.000336951 0.000082950 6 1 -0.000102819 -0.000095697 0.000355852 7 1 -0.000298940 0.000022880 -0.000166008 8 1 -0.000400079 0.000147768 0.000354372 9 6 -0.002059824 0.008846156 -0.000571986 10 1 0.000149673 -0.005760505 -0.001449054 11 6 -0.002383500 -0.003405058 -0.004722234 12 1 0.004895479 0.000113689 0.005213503 13 1 0.000008886 -0.000378418 -0.000357209 14 1 -0.000306348 0.001071610 -0.000295849 15 6 0.000286469 -0.001979400 -0.000809183 16 1 -0.000204009 0.000095931 0.000058658 17 1 0.000098515 0.000128976 0.000016604 18 6 0.000568139 0.002725126 0.001168017 19 1 -0.000216765 -0.000352826 0.000229542 20 1 0.000018447 0.000133024 -0.000241369 21 6 0.002596349 -0.000782093 0.003653593 22 6 -0.001299107 0.001795360 0.000579828 23 8 0.001049942 -0.001677993 0.000618104 24 8 -0.003600938 0.003063246 -0.003788653 25 8 0.001083145 -0.002024954 -0.000007912 ------------------------------------------------------------------- Cartesian Forces: Max 0.008846156 RMS 0.002045663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142326 RMS 0.000938247 Search for a saddle point. Step number 125 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01414 -0.00229 0.00185 0.00559 0.00670 Eigenvalues --- 0.00936 0.01178 0.01336 0.01538 0.01755 Eigenvalues --- 0.02003 0.02666 0.02841 0.03192 0.03344 Eigenvalues --- 0.03877 0.04057 0.04255 0.04512 0.04562 Eigenvalues --- 0.05084 0.05140 0.05349 0.05391 0.05629 Eigenvalues --- 0.05832 0.05991 0.06263 0.06665 0.06913 Eigenvalues --- 0.07036 0.07319 0.07900 0.09372 0.10092 Eigenvalues --- 0.10268 0.10752 0.10787 0.13757 0.14175 Eigenvalues --- 0.15849 0.17174 0.17910 0.19791 0.21669 Eigenvalues --- 0.23922 0.27282 0.27916 0.28120 0.28187 Eigenvalues --- 0.28261 0.28578 0.28898 0.29087 0.29240 Eigenvalues --- 0.29365 0.29373 0.29431 0.30097 0.31649 Eigenvalues --- 0.32322 0.36075 0.38284 0.42431 0.42760 Eigenvalues --- 0.43919 0.71420 0.80701 4.51724 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.41493 -0.26401 0.19829 0.19326 0.19263 D19 D45 D39 D36 D4 1 0.19131 -0.18172 -0.17646 0.17147 -0.14494 RFO step: Lambda0=1.991721370D-05 Lambda=-2.39538821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.06344383 RMS(Int)= 0.00331285 Iteration 2 RMS(Cart)= 0.00506994 RMS(Int)= 0.00073704 Iteration 3 RMS(Cart)= 0.00000716 RMS(Int)= 0.00073702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62491 0.00030 0.00000 0.00401 0.00397 2.62888 R2 4.27133 -0.00002 0.00000 0.01712 0.01786 4.28919 R3 2.05373 -0.00008 0.00000 -0.00012 -0.00012 2.05361 R4 2.05151 0.00038 0.00000 0.00180 0.00180 2.05332 R5 7.41046 0.00038 0.00000 0.08913 0.08966 7.50012 R6 2.06163 0.00022 0.00000 0.00083 0.00083 2.06246 R7 2.63009 0.00121 0.00000 0.00024 0.00041 2.63050 R8 2.62550 0.00041 0.00000 0.00636 0.00671 2.63221 R9 8.36999 0.00034 0.00000 -0.23840 -0.23917 8.13083 R10 2.06084 0.00015 0.00000 -0.00012 -0.00012 2.06072 R11 2.63470 -0.00018 0.00000 -0.00857 -0.00892 2.62578 R12 2.05261 0.00032 0.00000 0.00139 0.00139 2.05400 R13 2.05150 0.00042 0.00000 0.00168 0.00168 2.05318 R14 2.02955 0.00592 0.00000 0.03032 0.03032 2.05988 R15 2.53141 -0.00391 0.00000 0.00069 0.00042 2.53183 R16 2.81482 0.00039 0.00000 0.00279 0.00269 2.81751 R17 2.06461 -0.00714 0.00000 -0.03639 -0.03639 2.02822 R18 2.81372 0.00047 0.00000 0.00131 0.00110 2.81482 R19 2.05357 -0.00016 0.00000 -0.00045 -0.00045 2.05312 R20 2.05286 -0.00003 0.00000 0.00003 0.00003 2.05289 R21 4.23986 -0.00141 0.00000 0.03204 0.03162 4.27148 R22 2.05387 -0.00026 0.00000 -0.00084 -0.00084 2.05303 R23 2.05369 -0.00026 0.00000 -0.00137 -0.00137 2.05232 R24 2.63890 -0.00222 0.00000 -0.00804 -0.00762 2.63127 R25 2.27064 -0.00604 0.00000 -0.00830 -0.00830 2.26234 R26 2.63300 -0.00001 0.00000 0.00475 0.00511 2.63811 R27 2.26655 -0.00228 0.00000 -0.00408 -0.00408 2.26247 A1 1.78875 -0.00009 0.00000 0.00337 0.00292 1.79167 A2 2.09689 -0.00010 0.00000 0.00068 0.00068 2.09757 A3 2.08365 0.00004 0.00000 -0.00452 -0.00446 2.07919 A4 1.77522 0.00020 0.00000 0.00452 0.00495 1.78017 A5 1.55774 0.00004 0.00000 -0.00412 -0.00421 1.55354 A6 2.00350 0.00000 0.00000 0.00181 0.00179 2.00529 A7 2.43642 -0.00011 0.00000 0.02882 0.02404 2.46046 A8 2.04436 -0.00013 0.00000 0.00761 0.00976 2.05412 A9 2.14865 -0.00007 0.00000 -0.00626 -0.00627 2.14239 A10 0.51651 0.00005 0.00000 0.07374 0.07184 0.58835 A11 1.54766 0.00000 0.00000 -0.05975 -0.05762 1.49003 A12 2.04619 0.00009 0.00000 0.00198 0.00026 2.04645 A13 2.08217 0.00013 0.00000 0.06353 0.06281 2.14498 A14 2.05178 0.00001 0.00000 -0.00215 -0.00163 2.05015 A15 2.13936 0.00010 0.00000 0.00242 0.00262 2.14199 A16 0.65924 -0.00003 0.00000 -0.00951 -0.00767 0.65157 A17 1.66072 -0.00026 0.00000 -0.03746 -0.03716 1.62356 A18 2.04984 -0.00015 0.00000 0.00216 0.00135 2.05119 A19 1.79693 -0.00011 0.00000 0.00115 0.00132 1.79826 A20 1.77873 -0.00006 0.00000 0.00161 0.00155 1.78029 A21 1.55014 0.00024 0.00000 -0.00137 -0.00145 1.54868 A22 2.09686 0.00009 0.00000 0.00024 0.00025 2.09711 A23 2.07909 0.00000 0.00000 0.00055 0.00050 2.07959 A24 2.00573 -0.00012 0.00000 -0.00157 -0.00155 2.00418 A25 1.56102 -0.00012 0.00000 0.02752 0.02781 1.58883 A26 1.64191 0.00025 0.00000 -0.01833 -0.01740 1.62451 A27 1.50851 -0.00020 0.00000 -0.02218 -0.02335 1.48516 A28 2.26689 -0.00011 0.00000 -0.00072 -0.00122 2.26567 A29 2.13111 -0.00004 0.00000 0.00096 0.00139 2.13250 A30 1.88518 0.00015 0.00000 -0.00020 -0.00017 1.88501 A31 1.67947 0.00014 0.00000 0.03505 0.03493 1.71440 A32 1.86496 0.00013 0.00000 -0.00143 -0.00206 1.86290 A33 1.06450 -0.00031 0.00000 -0.03030 -0.02931 1.03520 A34 2.26532 -0.00009 0.00000 -0.00336 -0.00366 2.26166 A35 1.88877 -0.00001 0.00000 -0.00091 -0.00050 1.88828 A36 2.12906 0.00009 0.00000 0.00434 0.00418 2.13324 A37 2.09252 -0.00008 0.00000 0.00367 0.00383 2.09635 A38 2.07758 0.00001 0.00000 0.00186 0.00170 2.07928 A39 1.80219 0.00026 0.00000 -0.00029 -0.00056 1.80162 A40 2.00527 -0.00001 0.00000 0.00072 0.00065 2.00592 A41 1.77951 -0.00010 0.00000 -0.00188 -0.00182 1.77770 A42 1.55767 0.00002 0.00000 -0.01138 -0.01123 1.54644 A43 1.79455 0.00005 0.00000 0.00056 0.00106 1.79561 A44 2.09798 0.00000 0.00000 0.00372 0.00348 2.10146 A45 2.07750 -0.00001 0.00000 0.00048 0.00053 2.07803 A46 1.77308 0.00000 0.00000 0.00099 0.00115 1.77423 A47 1.57122 0.00006 0.00000 -0.01617 -0.01674 1.55447 A48 2.00027 -0.00005 0.00000 0.00244 0.00246 2.00272 A49 1.87752 0.00067 0.00000 0.00113 0.00085 1.87838 A50 2.26447 0.00002 0.00000 -0.00026 -0.00012 2.26435 A51 2.14112 -0.00069 0.00000 -0.00082 -0.00069 2.14043 A52 1.87752 0.00013 0.00000 -0.00123 -0.00167 1.87585 A53 2.26480 -0.00014 0.00000 -0.00135 -0.00113 2.26367 A54 2.14082 0.00001 0.00000 0.00258 0.00280 2.14363 A55 1.89565 -0.00094 0.00000 0.00116 0.00136 1.89701 D1 -1.24667 0.00016 0.00000 0.11239 0.11330 -1.13337 D2 -1.68519 0.00014 0.00000 -0.01162 -0.01341 -1.69860 D3 1.13301 -0.00026 0.00000 0.00077 0.00051 1.13352 D4 0.70210 0.00029 0.00000 0.12075 0.12190 0.82401 D5 0.26358 0.00027 0.00000 -0.00326 -0.00481 0.25878 D6 3.08178 -0.00013 0.00000 0.00913 0.00912 3.09090 D7 -2.92705 0.00015 0.00000 0.11656 0.11782 -2.80923 D8 2.91762 0.00013 0.00000 -0.00745 -0.00889 2.90873 D9 -0.54737 -0.00027 0.00000 0.00494 0.00504 -0.54234 D10 0.01717 -0.00007 0.00000 -0.00469 -0.00474 0.01244 D11 2.20075 -0.00004 0.00000 -0.00324 -0.00323 2.19751 D12 -2.07118 -0.00012 0.00000 -0.00503 -0.00503 -2.07621 D13 -2.16156 0.00000 0.00000 -0.00868 -0.00877 -2.17033 D14 0.02201 0.00003 0.00000 -0.00723 -0.00726 0.01475 D15 2.03327 -0.00005 0.00000 -0.00902 -0.00906 2.02422 D16 2.11123 -0.00003 0.00000 -0.00998 -0.01006 2.10117 D17 -1.98838 0.00000 0.00000 -0.00854 -0.00855 -1.99694 D18 0.02288 -0.00008 0.00000 -0.01033 -0.01035 0.01253 D19 -1.84323 -0.00009 0.00000 -0.06088 -0.06080 -1.90403 D20 0.42491 -0.00020 0.00000 -0.06013 -0.06066 0.36425 D21 2.30687 -0.00006 0.00000 -0.06077 -0.06080 2.24607 D22 -0.97195 -0.00006 0.00000 0.09443 0.09258 -0.87937 D23 1.29619 -0.00017 0.00000 0.09518 0.09272 1.38891 D24 -3.10503 -0.00004 0.00000 0.09454 0.09258 -3.01245 D25 1.91511 0.00026 0.00000 0.02594 0.02674 1.94185 D26 -2.09994 0.00015 0.00000 0.02669 0.02688 -2.07306 D27 -0.21798 0.00028 0.00000 0.02605 0.02674 -0.19124 D28 -1.14985 0.00007 0.00000 -0.00054 -0.00079 -1.15064 D29 -3.10061 0.00003 0.00000 -0.00395 -0.00467 -3.10528 D30 0.54809 0.00017 0.00000 -0.01919 -0.01980 0.52829 D31 1.52772 -0.00021 0.00000 -0.04284 -0.04286 1.48486 D32 -0.42305 -0.00025 0.00000 -0.04625 -0.04673 -0.46978 D33 -3.05753 -0.00011 0.00000 -0.06148 -0.06186 -3.11939 D34 1.66804 -0.00037 0.00000 0.01283 0.01472 1.68275 D35 -0.28273 -0.00041 0.00000 0.00941 0.01084 -0.27189 D36 -2.91721 -0.00027 0.00000 -0.00582 -0.00429 -2.92150 D37 0.93301 -0.00017 0.00000 0.01313 0.01374 0.94675 D38 -1.02601 -0.00006 0.00000 0.01016 0.01071 -1.01530 D39 2.60790 0.00005 0.00000 0.01235 0.01294 2.62085 D40 1.68612 -0.00018 0.00000 0.01199 0.01157 1.69770 D41 -0.27290 -0.00007 0.00000 0.00903 0.00855 -0.26435 D42 -2.92217 0.00004 0.00000 0.01121 0.01078 -2.91139 D43 -1.13930 -0.00001 0.00000 0.00280 0.00272 -1.13658 D44 -3.09832 0.00010 0.00000 -0.00017 -0.00030 -3.09863 D45 0.53559 0.00021 0.00000 0.00202 0.00193 0.53752 D46 -1.74696 -0.00010 0.00000 0.02061 0.02076 -1.72620 D47 0.60734 -0.00007 0.00000 0.03492 0.03501 0.64235 D48 2.66166 -0.00004 0.00000 0.03901 0.03972 2.70138 D49 2.82300 0.00006 0.00000 0.10555 0.10555 2.92855 D50 -1.10588 0.00009 0.00000 0.11986 0.11980 -0.98608 D51 0.94844 0.00012 0.00000 0.12396 0.12451 1.07295 D52 0.55873 -0.00010 0.00000 0.03232 0.03220 0.59093 D53 2.91303 -0.00007 0.00000 0.04664 0.04645 2.95948 D54 -1.31584 -0.00004 0.00000 0.05073 0.05116 -1.26468 D55 3.08953 0.00008 0.00000 -0.00538 -0.00560 3.08393 D56 -0.55856 -0.00011 0.00000 0.00846 0.00830 -0.55026 D57 1.12787 0.00007 0.00000 -0.00461 -0.00480 1.12307 D58 0.82331 0.00007 0.00000 -0.05893 -0.05860 0.76472 D59 -2.82478 -0.00012 0.00000 -0.04509 -0.04469 -2.86947 D60 -1.13835 0.00006 0.00000 -0.05817 -0.05779 -1.19614 D61 0.26378 0.00023 0.00000 -0.01383 -0.01395 0.24983 D62 2.89887 0.00004 0.00000 0.00001 -0.00005 2.89883 D63 -1.69788 0.00021 0.00000 -0.01306 -0.01315 -1.71103 D64 0.46154 0.00004 0.00000 0.00316 0.00151 0.46305 D65 -1.59908 -0.00023 0.00000 -0.02802 -0.02890 -1.62798 D66 1.53436 -0.00025 0.00000 -0.01768 -0.01867 1.51569 D67 2.07911 0.00007 0.00000 0.02368 0.02312 2.10222 D68 0.01849 -0.00020 0.00000 -0.00750 -0.00729 0.01119 D69 -3.13126 -0.00021 0.00000 0.00285 0.00294 -3.12832 D70 -1.06679 0.00016 0.00000 0.03244 0.03169 -1.03509 D71 -3.12740 -0.00011 0.00000 0.00126 0.00128 -3.12612 D72 0.00603 -0.00013 0.00000 0.01161 0.01152 0.01755 D73 -1.63907 -0.00009 0.00000 0.01781 0.01738 -1.62170 D74 1.48992 0.00001 0.00000 0.02276 0.02236 1.51228 D75 3.12403 0.00017 0.00000 -0.00069 -0.00069 3.12334 D76 -0.03016 0.00028 0.00000 0.00426 0.00429 -0.02587 D77 -0.01367 0.00010 0.00000 -0.00862 -0.00846 -0.02213 D78 3.11532 0.00020 0.00000 -0.00367 -0.00348 3.11184 D79 1.52240 0.00016 0.00000 0.02077 0.02123 1.54363 D80 -1.60993 -0.00006 0.00000 0.02070 0.02108 -1.58885 D81 0.00358 0.00010 0.00000 -0.01090 -0.01090 -0.00732 D82 -3.12875 -0.00011 0.00000 -0.01096 -0.01104 -3.13980 D83 3.13778 0.00009 0.00000 -0.00157 -0.00162 3.13617 D84 0.00545 -0.00013 0.00000 -0.00163 -0.00176 0.00369 D85 0.01253 0.00000 0.00000 0.00494 0.00510 0.01763 D86 2.19394 0.00002 0.00000 0.00969 0.00987 2.20381 D87 -2.07933 -0.00001 0.00000 0.00862 0.00875 -2.07058 D88 -2.16878 0.00003 0.00000 0.00181 0.00188 -2.16690 D89 0.01264 0.00005 0.00000 0.00656 0.00665 0.01929 D90 2.02255 0.00002 0.00000 0.00549 0.00553 2.02808 D91 2.10185 0.00005 0.00000 0.00383 0.00388 2.10573 D92 -1.99992 0.00007 0.00000 0.00858 0.00865 -1.99127 D93 0.01000 0.00004 0.00000 0.00751 0.00752 0.01752 D94 0.01584 -0.00004 0.00000 0.00159 0.00143 0.01727 D95 -3.11424 -0.00014 0.00000 -0.00293 -0.00312 -3.11736 D96 -0.01228 -0.00003 0.00000 0.00525 0.00536 -0.00691 D97 3.12086 0.00016 0.00000 0.00529 0.00547 3.12633 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.314988 0.001800 NO RMS Displacement 0.065608 0.001200 NO Predicted change in Energy=-7.341121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840006 -1.411329 0.468517 2 6 0 -0.471659 -1.474566 0.225800 3 6 0 -0.906408 1.346538 0.669415 4 6 0 -2.179070 0.803643 0.829994 5 1 0 -2.546769 -1.620664 -0.330003 6 1 0 -2.209283 -1.612157 1.470482 7 1 0 -2.964388 1.031897 0.114037 8 1 0 -2.529220 0.562260 1.829798 9 6 0 2.254560 -0.263706 -2.392146 10 1 0 2.386720 -1.282806 -2.755677 11 6 0 1.473597 0.719388 -2.859754 12 1 0 0.796731 0.717546 -3.692701 13 1 0 -0.663551 1.780562 -0.301052 14 1 0 -0.141259 -1.491269 -0.814260 15 6 0 0.149382 1.051461 1.523205 16 1 0 1.138266 1.456679 1.327480 17 1 0 -0.059066 0.836820 2.567532 18 6 0 0.479826 -1.159946 1.191907 19 1 0 1.538772 -1.189975 0.950999 20 1 0 0.246523 -1.333452 2.238308 21 6 0 2.983810 0.254857 -1.199561 22 6 0 1.680690 1.923128 -2.007200 23 8 0 2.609592 1.584196 -1.021729 24 8 0 3.755474 -0.301451 -0.472723 25 8 0 1.178508 3.007513 -2.080162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391145 0.000000 3 C 2.918527 2.888672 0.000000 4 C 2.269742 2.910419 1.392906 0.000000 5 H 1.086724 2.153218 3.534673 2.712574 0.000000 6 H 1.086568 2.141846 3.330626 2.499445 1.831861 7 H 2.712793 3.536743 2.154699 1.086931 2.721702 8 H 2.494625 3.309838 2.143618 1.086498 3.070864 9 C 5.125028 3.968891 4.685911 5.583771 5.398753 10 H 5.317627 4.134768 5.430414 6.169014 5.507936 11 C 5.157259 4.256536 4.302648 5.192621 5.295171 12 H 5.366585 4.665706 4.724868 5.414570 5.287150 13 H 3.487758 3.303067 1.090487 2.128481 3.887890 14 H 2.130176 1.091406 3.292400 3.481791 2.457179 15 C 3.336970 2.906848 1.389504 2.442057 4.224200 16 H 4.222960 3.521044 2.150784 3.417406 5.079053 17 H 3.554122 3.316089 2.140245 2.741268 4.541322 18 C 2.442971 1.392003 2.911547 3.325115 3.418882 19 H 3.420223 2.156093 3.534415 4.220367 4.303267 20 H 2.737120 2.141468 3.312555 3.526191 3.805416 21 C 5.369159 4.118594 4.451813 5.574548 5.904322 22 C 5.444546 4.600349 3.766935 4.919416 5.765662 23 O 5.567130 4.517351 3.908799 5.193209 6.110457 24 O 5.781623 4.442160 5.074790 6.175525 6.440416 25 O 5.927340 5.303729 3.829607 4.959776 6.193608 6 7 8 9 10 6 H 0.000000 7 H 3.066129 0.000000 8 H 2.227006 1.831329 0.000000 9 C 6.055090 5.932703 6.433629 0.000000 10 H 6.252370 6.498267 6.971177 1.090039 0.000000 11 C 6.144156 5.351338 6.167587 1.339788 2.203045 12 H 6.412651 5.360606 6.448570 2.186221 2.721670 13 H 4.127731 2.454924 3.083099 4.131232 4.971273 14 H 3.084053 3.898482 4.112224 3.120351 3.194250 15 C 3.558222 3.417851 2.740114 4.635883 5.363144 16 H 4.543598 4.299379 3.808249 4.247524 5.073025 17 H 3.438668 3.807701 2.592545 5.582333 6.229867 18 C 2.741060 4.222392 3.525231 4.098581 4.385745 19 H 3.807363 5.090744 4.515658 3.542168 3.803562 20 H 2.588091 4.518557 3.386052 5.159233 5.433498 21 C 6.130505 6.140879 6.298016 1.490964 2.267690 22 C 6.302730 5.183695 5.856437 2.293415 3.367003 23 O 6.296773 5.715266 5.965144 2.327839 3.357968 24 O 6.408769 6.875948 6.748701 2.436874 2.836975 25 O 6.739848 5.087353 5.917288 3.457759 4.508097 11 12 13 14 15 11 C 0.000000 12 H 1.073290 0.000000 13 H 3.498636 3.842618 0.000000 14 H 3.417428 3.747547 3.352768 0.000000 15 C 4.590659 5.266520 2.126114 3.466078 0.000000 16 H 4.264854 5.085783 2.450216 3.861947 1.086462 17 H 5.640770 6.319583 3.079744 4.106492 1.086343 18 C 4.575526 5.242595 3.490390 2.126083 2.260370 19 H 4.262834 5.074762 3.904093 2.455488 2.698491 20 H 5.631173 6.299698 4.119911 3.081145 2.491710 21 C 2.291893 3.348603 4.054422 3.600482 4.010239 22 C 1.489539 2.252937 2.902883 4.049779 3.945689 23 O 2.327384 3.342401 3.357291 4.131430 3.579543 24 O 3.456442 4.490075 4.887947 4.088624 4.337971 25 O 2.435233 2.826657 2.839687 4.856268 4.227232 16 17 18 19 20 16 H 0.000000 17 H 1.831818 0.000000 18 C 2.701601 2.483913 0.000000 19 H 2.703131 3.045351 1.086418 0.000000 20 H 3.067514 2.216271 1.086043 1.829660 0.000000 21 C 3.352066 4.877373 3.740417 2.966578 4.672731 22 C 3.410556 5.013481 4.602358 4.296800 5.539539 23 O 2.774860 4.534656 4.119029 3.568520 4.972385 24 O 3.630638 5.008945 3.773311 2.780329 4.552742 25 O 3.744160 5.276794 5.344372 5.190052 6.193687 21 22 23 24 25 21 C 0.000000 22 C 2.265730 0.000000 23 O 1.392410 1.396026 0.000000 24 O 1.197179 3.407066 2.273789 0.000000 25 O 3.407594 1.197248 2.279060 4.491532 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.105691 -0.573256 -1.178526 2 6 0 -1.918017 -1.209341 -0.831957 3 6 0 -1.747198 1.283924 0.616795 4 6 0 -2.977232 1.380060 -0.029706 5 1 0 -3.263005 -0.226708 -2.196430 6 1 0 -4.013396 -0.813388 -0.631682 7 1 0 -3.124488 2.115226 -0.816641 8 1 0 -3.879723 1.097031 0.504973 9 6 0 2.013021 -0.824188 -1.220155 10 1 0 2.046604 -1.663996 -1.914259 11 6 0 1.932477 0.490175 -1.467128 12 1 0 1.873848 1.007344 -2.405771 13 1 0 -0.893060 1.773798 0.148144 14 1 0 -1.077784 -1.126597 -1.523572 15 6 0 -1.484679 0.331899 1.594267 16 1 0 -0.493360 0.260249 2.033076 17 1 0 -2.294515 -0.005575 2.234906 18 6 0 -1.635934 -1.621653 0.467312 19 1 0 -0.681763 -2.084999 0.702199 20 1 0 -2.455248 -1.913035 1.117937 21 6 0 2.048855 -1.013915 0.258253 22 6 0 1.937426 1.209552 -0.162827 23 8 0 2.014802 0.247843 0.846141 24 8 0 2.090892 -2.024047 0.899427 25 8 0 1.879021 2.383842 0.063077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0549821 0.5185628 0.4465074 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 761.1730769331 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.010995 -0.007539 -0.003077 Ang= 1.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833655199 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000280745 0.002348488 -0.000190989 2 6 0.000353122 -0.002646600 0.001348098 3 6 -0.003418871 0.000360239 -0.000836495 4 6 0.001406284 -0.000884732 -0.000171725 5 1 0.000033660 -0.000173552 0.000110381 6 1 0.000001364 0.000044668 -0.000436716 7 1 0.000172466 0.000006982 0.000125635 8 1 -0.000069370 0.000241240 -0.000176506 9 6 -0.001649740 -0.001102679 -0.003036292 10 1 -0.000993044 0.004971503 0.002144630 11 6 0.007076542 -0.003822599 0.005177255 12 1 -0.003895975 0.000355379 -0.005172720 13 1 -0.000282655 -0.000664225 -0.000200816 14 1 -0.000877706 0.001338986 -0.000197891 15 6 0.001986507 -0.001971512 0.001564839 16 1 -0.000407763 0.000299846 0.000285240 17 1 0.000093604 0.000013764 -0.000084033 18 6 -0.000235334 0.001946142 -0.000249177 19 1 -0.000156782 -0.000386786 0.000363900 20 1 0.000058111 -0.000175002 -0.000001237 21 6 -0.000966075 0.000410603 -0.001915936 22 6 -0.000033556 -0.002116955 0.000651565 23 8 -0.000237392 0.001408264 -0.000344030 24 8 0.001485921 -0.000844156 0.001147631 25 8 0.000275935 0.001042693 0.000095390 ------------------------------------------------------------------- Cartesian Forces: Max 0.007076542 RMS 0.001798397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006473652 RMS 0.000813590 Search for a saddle point. Step number 126 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01413 0.00008 0.00179 0.00588 0.00719 Eigenvalues --- 0.00915 0.01182 0.01335 0.01542 0.01772 Eigenvalues --- 0.02003 0.02688 0.02838 0.03201 0.03334 Eigenvalues --- 0.03886 0.04057 0.04239 0.04509 0.04565 Eigenvalues --- 0.05081 0.05141 0.05335 0.05373 0.05632 Eigenvalues --- 0.05840 0.06000 0.06261 0.06656 0.06906 Eigenvalues --- 0.07019 0.07299 0.07952 0.09365 0.10091 Eigenvalues --- 0.10269 0.10760 0.10815 0.13732 0.14216 Eigenvalues --- 0.15869 0.17069 0.17893 0.19766 0.21674 Eigenvalues --- 0.23939 0.27894 0.27986 0.28180 0.28259 Eigenvalues --- 0.28317 0.28592 0.28902 0.29090 0.29239 Eigenvalues --- 0.29366 0.29373 0.29454 0.30111 0.31706 Eigenvalues --- 0.32345 0.36060 0.38285 0.42429 0.42779 Eigenvalues --- 0.43922 0.71550 0.80702 4.52142 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D21 D20 1 0.41495 -0.26352 0.20160 0.19323 0.19290 D19 D45 D39 D36 D4 1 0.19168 -0.18245 -0.17412 0.17146 -0.14957 RFO step: Lambda0=4.751368636D-07 Lambda=-8.13505547D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.953 Iteration 1 RMS(Cart)= 0.04665644 RMS(Int)= 0.00486107 Iteration 2 RMS(Cart)= 0.00834288 RMS(Int)= 0.00053765 Iteration 3 RMS(Cart)= 0.00001380 RMS(Int)= 0.00053757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62888 -0.00054 0.00000 0.00181 0.00190 2.63079 R2 4.28919 -0.00156 0.00000 -0.06096 -0.06037 4.22882 R3 2.05361 -0.00007 0.00000 0.00051 0.00051 2.05412 R4 2.05332 -0.00041 0.00000 -0.00020 -0.00020 2.05311 R5 7.50012 0.00063 0.00000 -0.03886 -0.03854 7.46157 R6 2.06246 -0.00010 0.00000 -0.00024 -0.00024 2.06222 R7 2.63050 0.00005 0.00000 0.00228 0.00235 2.63285 R8 2.63221 -0.00161 0.00000 -0.00155 -0.00139 2.63083 R9 8.13083 0.00104 0.00000 0.26682 0.26619 8.39701 R10 2.06072 -0.00015 0.00000 0.00054 0.00054 2.06127 R11 2.62578 0.00236 0.00000 0.00713 0.00709 2.63287 R12 2.05400 -0.00021 0.00000 0.00009 0.00009 2.05410 R13 2.05318 -0.00019 0.00000 0.00016 0.00016 2.05335 R14 2.05988 -0.00548 0.00000 -0.01143 -0.01143 2.04845 R15 2.53183 -0.00405 0.00000 0.00081 0.00032 2.53216 R16 2.81751 -0.00009 0.00000 -0.00055 -0.00067 2.81685 R17 2.02822 0.00647 0.00000 0.01338 0.01338 2.04160 R18 2.81482 0.00013 0.00000 0.00036 0.00031 2.81513 R19 2.05312 -0.00031 0.00000 0.00029 0.00029 2.05340 R20 2.05289 -0.00010 0.00000 0.00019 0.00019 2.05308 R21 4.27148 -0.00104 0.00000 -0.05629 -0.05623 4.21525 R22 2.05303 -0.00022 0.00000 0.00030 0.00030 2.05333 R23 2.05232 0.00001 0.00000 0.00081 0.00081 2.05314 R24 2.63127 0.00017 0.00000 0.00030 0.00051 2.63179 R25 2.26234 0.00204 0.00000 0.00209 0.00209 2.26443 R26 2.63811 -0.00107 0.00000 -0.00198 -0.00173 2.63638 R27 2.26247 0.00082 0.00000 0.00106 0.00106 2.26353 A1 1.79167 0.00028 0.00000 0.01057 0.01073 1.80240 A2 2.09757 -0.00002 0.00000 -0.00411 -0.00423 2.09334 A3 2.07919 0.00000 0.00000 -0.00205 -0.00222 2.07696 A4 1.78017 -0.00019 0.00000 0.00541 0.00582 1.78599 A5 1.55354 0.00003 0.00000 0.00804 0.00751 1.56104 A6 2.00529 -0.00005 0.00000 -0.00531 -0.00537 1.99992 A7 2.46046 -0.00079 0.00000 -0.00654 -0.00857 2.45189 A8 2.05412 -0.00069 0.00000 -0.01060 -0.00840 2.04572 A9 2.14239 0.00003 0.00000 -0.00335 -0.00422 2.13817 A10 0.58835 -0.00008 0.00000 -0.05086 -0.05100 0.53735 A11 1.49003 0.00061 0.00000 0.03573 0.03730 1.52734 A12 2.04645 0.00055 0.00000 0.00425 0.00265 2.04911 A13 2.14498 -0.00005 0.00000 -0.03987 -0.04062 2.10436 A14 2.05015 -0.00013 0.00000 -0.00360 -0.00280 2.04734 A15 2.14199 -0.00010 0.00000 -0.00272 -0.00356 2.13843 A16 0.65157 -0.00008 0.00000 0.02093 0.02120 0.67277 A17 1.62356 0.00019 0.00000 0.00076 0.00099 1.62456 A18 2.05119 0.00022 0.00000 -0.00029 -0.00060 2.05059 A19 1.79826 -0.00002 0.00000 0.00362 0.00395 1.80220 A20 1.78029 0.00001 0.00000 0.00044 0.00059 1.78088 A21 1.54868 0.00013 0.00000 0.01610 0.01570 1.56438 A22 2.09711 -0.00013 0.00000 -0.00320 -0.00333 2.09379 A23 2.07959 0.00011 0.00000 -0.00264 -0.00274 2.07686 A24 2.00418 -0.00003 0.00000 -0.00348 -0.00351 2.00067 A25 1.58883 -0.00035 0.00000 -0.00398 -0.00364 1.58519 A26 1.62451 0.00033 0.00000 0.00445 0.00496 1.62948 A27 1.48516 0.00038 0.00000 0.00663 0.00578 1.49094 A28 2.26567 -0.00028 0.00000 0.00248 0.00197 2.26764 A29 2.13250 -0.00024 0.00000 -0.00204 -0.00185 2.13065 A30 1.88501 0.00052 0.00000 -0.00041 -0.00011 1.88489 A31 1.71440 0.00009 0.00000 -0.02827 -0.02824 1.68615 A32 1.86290 -0.00035 0.00000 0.02370 0.02325 1.88615 A33 1.03520 0.00042 0.00000 0.00433 0.00508 1.04027 A34 2.26166 0.00015 0.00000 0.00410 0.00416 2.26582 A35 1.88828 0.00011 0.00000 -0.00084 -0.00077 1.88751 A36 2.13324 -0.00026 0.00000 -0.00327 -0.00340 2.12984 A37 2.09635 0.00000 0.00000 -0.00658 -0.00667 2.08968 A38 2.07928 0.00004 0.00000 -0.00027 -0.00043 2.07885 A39 1.80162 -0.00035 0.00000 0.00592 0.00618 1.80780 A40 2.00592 -0.00009 0.00000 -0.00398 -0.00406 2.00186 A41 1.77770 0.00019 0.00000 0.00647 0.00658 1.78427 A42 1.54644 0.00029 0.00000 0.01104 0.01074 1.55719 A43 1.79561 0.00001 0.00000 0.00561 0.00608 1.80168 A44 2.10146 0.00008 0.00000 0.00006 -0.00011 2.10135 A45 2.07803 -0.00008 0.00000 -0.00637 -0.00650 2.07153 A46 1.77423 0.00009 0.00000 0.00103 0.00116 1.77539 A47 1.55447 0.00011 0.00000 0.01613 0.01568 1.57015 A48 2.00272 -0.00011 0.00000 -0.00450 -0.00454 1.99818 A49 1.87838 -0.00003 0.00000 0.00097 0.00068 1.87906 A50 2.26435 0.00007 0.00000 -0.00131 -0.00117 2.26318 A51 2.14043 -0.00004 0.00000 0.00034 0.00049 2.14092 A52 1.87585 0.00046 0.00000 0.00140 0.00121 1.87706 A53 2.26367 0.00038 0.00000 0.00077 0.00087 2.26454 A54 2.14363 -0.00083 0.00000 -0.00215 -0.00206 2.14157 A55 1.89701 -0.00105 0.00000 -0.00095 -0.00087 1.89614 D1 -1.13337 0.00003 0.00000 -0.09221 -0.09220 -1.22557 D2 -1.69860 0.00044 0.00000 0.01165 0.01005 -1.68855 D3 1.13352 0.00013 0.00000 -0.02398 -0.02455 1.10897 D4 0.82401 0.00000 0.00000 -0.07980 -0.07922 0.74479 D5 0.25878 0.00040 0.00000 0.02406 0.02303 0.28181 D6 3.09090 0.00009 0.00000 -0.01158 -0.01157 3.07933 D7 -2.80923 -0.00017 0.00000 -0.10728 -0.10670 -2.91592 D8 2.90873 0.00024 0.00000 -0.00342 -0.00445 2.90428 D9 -0.54234 -0.00007 0.00000 -0.03905 -0.03905 -0.58138 D10 0.01244 0.00014 0.00000 0.02227 0.02240 0.03483 D11 2.19751 -0.00001 0.00000 0.02045 0.02063 2.21815 D12 -2.07621 0.00000 0.00000 0.02053 0.02067 -2.05553 D13 -2.17033 0.00012 0.00000 0.02012 0.02001 -2.15032 D14 0.01475 -0.00003 0.00000 0.01829 0.01824 0.03299 D15 2.02422 -0.00002 0.00000 0.01838 0.01828 2.04250 D16 2.10117 0.00018 0.00000 0.02330 0.02327 2.12445 D17 -1.99694 0.00004 0.00000 0.02148 0.02151 -1.97542 D18 0.01253 0.00004 0.00000 0.02156 0.02155 0.03408 D19 -1.90403 0.00010 0.00000 0.01714 0.01728 -1.88675 D20 0.36425 -0.00019 0.00000 0.01960 0.01928 0.38353 D21 2.24607 0.00032 0.00000 0.01905 0.01901 2.26508 D22 -0.87937 -0.00016 0.00000 -0.11769 -0.11912 -0.99849 D23 1.38891 -0.00045 0.00000 -0.11523 -0.11712 1.27179 D24 -3.01245 0.00007 0.00000 -0.11578 -0.11739 -3.12985 D25 1.94185 -0.00002 0.00000 -0.03192 -0.03137 1.91048 D26 -2.07306 -0.00032 0.00000 -0.02947 -0.02937 -2.10243 D27 -0.19124 0.00020 0.00000 -0.03002 -0.02964 -0.22087 D28 -1.15064 0.00028 0.00000 0.00607 0.00629 -1.14435 D29 -3.10528 0.00012 0.00000 0.00068 0.00047 -3.10481 D30 0.52829 0.00040 0.00000 0.02654 0.02640 0.55469 D31 1.48486 -0.00018 0.00000 0.03480 0.03438 1.51924 D32 -0.46978 -0.00035 0.00000 0.02941 0.02856 -0.44122 D33 -3.11939 -0.00007 0.00000 0.05527 0.05448 -3.06491 D34 1.68275 -0.00023 0.00000 -0.03187 -0.03020 1.65255 D35 -0.27189 -0.00040 0.00000 -0.03727 -0.03603 -0.30792 D36 -2.92150 -0.00012 0.00000 -0.01141 -0.01010 -2.93160 D37 0.94675 0.00001 0.00000 -0.04578 -0.04484 0.90191 D38 -1.01530 0.00008 0.00000 -0.04739 -0.04680 -1.06210 D39 2.62085 0.00019 0.00000 -0.02542 -0.02478 2.59607 D40 1.69770 -0.00013 0.00000 -0.02497 -0.02493 1.67276 D41 -0.26435 -0.00007 0.00000 -0.02658 -0.02689 -0.29125 D42 -2.91139 0.00005 0.00000 -0.00460 -0.00487 -2.91626 D43 -1.13658 -0.00013 0.00000 -0.00009 0.00018 -1.13640 D44 -3.09863 -0.00006 0.00000 -0.00170 -0.00178 -3.10041 D45 0.53752 0.00005 0.00000 0.02027 0.02024 0.55776 D46 -1.72620 -0.00011 0.00000 -0.00611 -0.00609 -1.73229 D47 0.64235 -0.00007 0.00000 -0.00548 -0.00588 0.63647 D48 2.70138 -0.00018 0.00000 -0.02131 -0.02128 2.68010 D49 2.92855 0.00010 0.00000 -0.06268 -0.06227 2.86628 D50 -0.98608 0.00014 0.00000 -0.06206 -0.06207 -1.04814 D51 1.07295 0.00003 0.00000 -0.07789 -0.07746 0.99549 D52 0.59093 -0.00011 0.00000 -0.03585 -0.03543 0.55550 D53 2.95948 -0.00006 0.00000 -0.03522 -0.03522 2.92425 D54 -1.26468 -0.00017 0.00000 -0.05105 -0.05062 -1.31530 D55 3.08393 0.00023 0.00000 -0.00998 -0.01023 3.07370 D56 -0.55026 0.00010 0.00000 -0.03558 -0.03585 -0.58610 D57 1.12307 0.00024 0.00000 -0.01915 -0.01963 1.10344 D58 0.76472 0.00019 0.00000 0.04552 0.04579 0.81051 D59 -2.86947 0.00005 0.00000 0.01993 0.02017 -2.84929 D60 -1.19614 0.00020 0.00000 0.03635 0.03639 -1.15975 D61 0.24983 0.00029 0.00000 0.01546 0.01529 0.26512 D62 2.89883 0.00016 0.00000 -0.01014 -0.01033 2.88850 D63 -1.71103 0.00031 0.00000 0.00629 0.00589 -1.70515 D64 0.46305 -0.00023 0.00000 0.00462 0.00328 0.46633 D65 -1.62798 0.00008 0.00000 -0.00301 -0.00372 -1.63170 D66 1.51569 0.00024 0.00000 0.00083 0.00008 1.51577 D67 2.10222 -0.00044 0.00000 0.00343 0.00292 2.10514 D68 0.01119 -0.00013 0.00000 -0.00420 -0.00408 0.00711 D69 -3.12832 0.00003 0.00000 -0.00036 -0.00028 -3.12860 D70 -1.03509 -0.00076 0.00000 -0.00377 -0.00439 -1.03949 D71 -3.12612 -0.00044 0.00000 -0.01140 -0.01139 -3.13752 D72 0.01755 -0.00029 0.00000 -0.00756 -0.00759 0.00996 D73 -1.62170 -0.00024 0.00000 0.00010 -0.00007 -1.62177 D74 1.51228 -0.00012 0.00000 0.00050 0.00034 1.51261 D75 3.12334 -0.00009 0.00000 0.00041 0.00041 3.12374 D76 -0.02587 0.00003 0.00000 0.00081 0.00081 -0.02506 D77 -0.02213 0.00019 0.00000 0.00696 0.00703 -0.01510 D78 3.11184 0.00032 0.00000 0.00736 0.00744 3.11928 D79 1.54363 0.00047 0.00000 -0.02658 -0.02632 1.51732 D80 -1.58885 -0.00008 0.00000 -0.02920 -0.02898 -1.61783 D81 -0.00732 0.00028 0.00000 0.00570 0.00570 -0.00163 D82 -3.13980 -0.00027 0.00000 0.00308 0.00303 -3.13677 D83 3.13617 0.00042 0.00000 0.00919 0.00913 -3.13789 D84 0.00369 -0.00013 0.00000 0.00656 0.00646 0.01015 D85 0.01763 -0.00010 0.00000 0.02057 0.02062 0.03825 D86 2.20381 0.00004 0.00000 0.02340 0.02354 2.22735 D87 -2.07058 -0.00004 0.00000 0.02243 0.02250 -2.04808 D88 -2.16690 -0.00003 0.00000 0.02256 0.02251 -2.14439 D89 0.01929 0.00011 0.00000 0.02540 0.02542 0.04471 D90 2.02808 0.00002 0.00000 0.02442 0.02439 2.05246 D91 2.10573 -0.00002 0.00000 0.02374 0.02371 2.12945 D92 -1.99127 0.00012 0.00000 0.02658 0.02663 -1.96464 D93 0.01752 0.00003 0.00000 0.02560 0.02559 0.04312 D94 0.01727 -0.00003 0.00000 -0.00326 -0.00334 0.01393 D95 -3.11736 -0.00015 0.00000 -0.00362 -0.00370 -3.12107 D96 -0.00691 -0.00015 0.00000 -0.00118 -0.00113 -0.00804 D97 3.12633 0.00036 0.00000 0.00124 0.00132 3.12765 Item Value Threshold Converged? Maximum Force 0.006474 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.228518 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy=-4.932865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.831177 -1.376209 0.424450 2 6 0 -0.456564 -1.432674 0.211516 3 6 0 -0.927873 1.353582 0.751844 4 6 0 -2.191996 0.784721 0.880437 5 1 0 -2.515783 -1.556857 -0.400317 6 1 0 -2.223747 -1.637328 1.403276 7 1 0 -2.976059 1.038136 0.171526 8 1 0 -2.547539 0.509409 1.869606 9 6 0 2.269503 -0.291964 -2.407252 10 1 0 2.405891 -1.316197 -2.734946 11 6 0 1.493059 0.676361 -2.912201 12 1 0 0.821480 0.654118 -3.758184 13 1 0 -0.681833 1.814947 -0.205442 14 1 0 -0.109571 -1.390133 -0.822254 15 6 0 0.128788 1.030492 1.600515 16 1 0 1.113295 1.453645 1.420463 17 1 0 -0.081208 0.795795 2.640310 18 6 0 0.468629 -1.139414 1.211091 19 1 0 1.533858 -1.161254 0.997890 20 1 0 0.211075 -1.364113 2.242400 21 6 0 2.994493 0.265815 -1.230310 22 6 0 1.692201 1.904945 -2.093583 23 8 0 2.616223 1.599198 -1.094063 24 8 0 3.767268 -0.266617 -0.485175 25 8 0 1.189360 2.986766 -2.201089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392153 0.000000 3 C 2.893942 2.877031 0.000000 4 C 2.237797 2.894136 1.392173 0.000000 5 H 1.086996 2.151777 3.509927 2.688523 0.000000 6 H 1.086460 2.141287 3.324033 2.478042 1.828855 7 H 2.683987 3.529074 2.152056 1.086981 2.696821 8 H 2.481372 3.300474 2.141340 1.086583 3.069693 9 C 5.099970 3.948495 4.786536 5.645629 5.341040 10 H 5.285653 4.109605 5.513565 6.214935 5.452641 11 C 5.137783 4.243426 4.443508 5.289184 5.231408 12 H 5.352872 4.663327 4.887723 5.533073 5.225036 13 H 3.449816 3.282019 1.090775 2.126285 3.843229 14 H 2.125651 1.091281 3.267319 3.459139 2.448609 15 C 3.319157 2.887757 1.393255 2.442325 4.206121 16 H 4.203574 3.500978 2.150216 3.415265 5.054559 17 H 3.562307 3.317530 2.143424 2.748218 4.550554 18 C 2.442127 1.393246 2.894158 3.300084 3.417253 19 H 3.420307 2.157275 3.527755 4.205069 4.302451 20 H 2.734207 2.138909 3.302246 3.499598 3.802218 21 C 5.359250 4.107739 4.527375 5.623538 5.862948 22 C 5.433291 4.590248 3.907076 5.018633 5.705992 23 O 5.562220 4.509857 4.003537 5.261272 6.064607 24 O 5.779377 4.436872 5.118556 6.203470 6.414722 25 O 5.920527 5.297280 3.983689 5.077240 6.133137 6 7 8 9 10 6 H 0.000000 7 H 3.039949 0.000000 8 H 2.220537 1.829387 0.000000 9 C 6.043131 5.994597 6.491349 0.000000 10 H 6.217842 6.554072 7.005084 1.083991 0.000000 11 C 6.147450 5.441808 6.262585 1.339960 2.198856 12 H 6.415980 5.478266 6.560735 2.194735 2.727547 13 H 4.108975 2.451329 3.080764 4.242338 5.073115 14 H 3.079583 3.885981 4.098544 3.062383 3.160918 15 C 3.562385 3.417915 2.739829 4.732203 5.430319 16 H 4.548655 4.295965 3.807232 4.362954 5.158512 17 H 3.469988 3.812320 2.599767 5.673354 6.288048 18 C 2.744767 4.205746 3.499933 4.129616 4.399482 19 H 3.809276 5.085229 4.495421 3.590519 3.836471 20 H 2.589814 4.496348 3.355446 5.196720 5.439990 21 C 6.147174 6.181352 6.354756 1.490610 2.261226 22 C 6.333274 5.260678 5.969068 2.293049 3.361020 23 O 6.335386 5.761087 6.052719 2.328342 3.352054 24 O 6.429414 6.899718 6.784099 2.436867 2.831331 25 O 6.784025 5.174667 6.055763 3.458220 4.503381 11 12 13 14 15 11 C 0.000000 12 H 1.080370 0.000000 13 H 3.654187 4.028580 0.000000 14 H 3.347640 3.696688 3.313681 0.000000 15 C 4.727710 5.416376 2.129309 3.433081 0.000000 16 H 4.418185 5.248122 2.448794 3.822597 1.086615 17 H 5.772604 6.463408 3.081838 4.094928 1.086441 18 C 4.620393 5.294805 3.472518 2.128771 2.230613 19 H 4.320567 5.140359 3.900650 2.462959 2.672289 20 H 5.690073 6.360257 4.110431 3.081492 2.480509 21 C 2.291639 3.356026 4.118925 3.541734 4.100069 22 C 1.489702 2.256905 3.034669 3.964870 4.105518 23 O 2.327822 3.348406 3.422480 4.054619 3.710998 24 O 3.457122 4.498668 4.919926 4.050406 4.389890 25 O 2.436367 2.828627 2.976093 4.769240 4.404998 16 17 18 19 20 16 H 0.000000 17 H 1.829653 0.000000 18 C 2.680183 2.467797 0.000000 19 H 2.682002 3.022586 1.086575 0.000000 20 H 3.070723 2.215619 1.086472 1.827488 0.000000 21 C 3.460699 4.972174 3.783529 3.022392 4.739598 22 C 3.589891 5.175416 4.656835 4.357046 5.628607 23 O 2.933055 4.676230 4.174433 3.628757 5.069313 24 O 3.692469 5.070320 3.810527 2.826301 4.614182 25 O 3.933431 5.463866 5.402572 5.249591 6.295378 21 22 23 24 25 21 C 0.000000 22 C 2.264498 0.000000 23 O 1.392682 1.395112 0.000000 24 O 1.198287 3.407134 2.275284 0.000000 25 O 3.406536 1.197808 2.277452 4.491600 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.049348 -0.508452 -1.263537 2 6 0 -1.879449 -1.158717 -0.880675 3 6 0 -1.835639 1.255922 0.682947 4 6 0 -3.033182 1.352245 -0.020445 5 1 0 -3.145382 -0.113309 -2.271604 6 1 0 -3.988471 -0.797320 -0.799857 7 1 0 -3.160883 2.127672 -0.771400 8 1 0 -3.953412 1.031009 0.459813 9 6 0 2.040816 -0.819675 -1.208064 10 1 0 2.071230 -1.655512 -1.897622 11 6 0 1.985619 0.496394 -1.453843 12 1 0 1.952975 1.023440 -2.396371 13 1 0 -0.970265 1.776931 0.271282 14 1 0 -1.000177 -1.016364 -1.511159 15 6 0 -1.596786 0.254521 1.621725 16 1 0 -0.622866 0.183984 2.098419 17 1 0 -2.423583 -0.115915 2.221339 18 6 0 -1.670129 -1.621216 0.416790 19 1 0 -0.729872 -2.094051 0.686952 20 1 0 -2.526111 -1.958234 0.994834 21 6 0 2.061093 -1.011690 0.269988 22 6 0 1.981896 1.212564 -0.147590 23 8 0 2.035256 0.249428 0.860308 24 8 0 2.086802 -2.024741 0.909487 25 8 0 1.936376 2.387349 0.081654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0532045 0.5055191 0.4404933 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.2955562405 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.009990 0.007313 -0.000232 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834097708 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118245 0.000809623 0.000219189 2 6 -0.000119566 -0.001369976 0.000824054 3 6 -0.000974747 0.000034512 0.000165843 4 6 0.000462382 -0.000116673 -0.000019784 5 1 0.000033956 -0.000056708 0.000056317 6 1 -0.000054195 0.000076653 -0.000127305 7 1 0.000075160 -0.000109783 -0.000007805 8 1 -0.000086201 0.000097474 -0.000060685 9 6 -0.001936174 0.002691036 -0.002320708 10 1 -0.000598099 0.001118828 0.000585640 11 6 0.003972543 -0.003315680 0.001631881 12 1 -0.000765958 -0.000105936 -0.001028155 13 1 0.000158924 -0.000353717 -0.000167033 14 1 -0.000195549 0.000679116 -0.000047547 15 6 0.000520531 -0.000829906 0.000078346 16 1 -0.000097260 0.000197003 0.000135824 17 1 -0.000077572 -0.000058032 -0.000109397 18 6 -0.000380277 0.001009227 -0.000297450 19 1 -0.000030443 -0.000121052 -0.000005857 20 1 0.000125834 -0.000079714 -0.000008310 21 6 -0.000149747 -0.000230853 -0.000274987 22 6 -0.000351319 -0.000679502 0.000629455 23 8 -0.000083602 0.000501467 0.000033115 24 8 0.000251928 0.000081337 0.000091730 25 8 0.000181204 0.000131257 0.000023627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972543 RMS 0.000883414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004202385 RMS 0.000387093 Search for a saddle point. Step number 127 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 122 123 124 125 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01413 0.00028 0.00160 0.00543 0.00723 Eigenvalues --- 0.00930 0.01171 0.01344 0.01527 0.01757 Eigenvalues --- 0.01993 0.02669 0.02831 0.03188 0.03346 Eigenvalues --- 0.03885 0.04070 0.04242 0.04519 0.04551 Eigenvalues --- 0.05089 0.05148 0.05355 0.05401 0.05645 Eigenvalues --- 0.05839 0.05989 0.06270 0.06677 0.06924 Eigenvalues --- 0.07043 0.07316 0.07873 0.09386 0.10089 Eigenvalues --- 0.10295 0.10748 0.10795 0.13765 0.14197 Eigenvalues --- 0.15843 0.17203 0.17916 0.19791 0.21676 Eigenvalues --- 0.23920 0.27881 0.28036 0.28182 0.28260 Eigenvalues --- 0.28527 0.28687 0.28914 0.29094 0.29240 Eigenvalues --- 0.29366 0.29373 0.29486 0.30096 0.31711 Eigenvalues --- 0.32356 0.36092 0.38307 0.42428 0.42776 Eigenvalues --- 0.43919 0.71606 0.80702 4.51590 Eigenvectors required to have negative eigenvalues: R2 R21 D20 D21 D19 1 0.41603 -0.26078 0.20292 0.20237 0.20127 D33 D45 D39 D36 D4 1 0.20055 -0.18224 -0.17418 0.16941 -0.15721 RFO step: Lambda0=5.865335022D-08 Lambda=-1.97119381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06052858 RMS(Int)= 0.00154898 Iteration 2 RMS(Cart)= 0.00180869 RMS(Int)= 0.00062029 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00062028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63079 -0.00019 0.00000 0.00216 0.00236 2.63314 R2 4.22882 -0.00063 0.00000 -0.03583 -0.03555 4.19327 R3 2.05412 -0.00005 0.00000 0.00059 0.00059 2.05471 R4 2.05311 -0.00012 0.00000 -0.00023 -0.00023 2.05288 R5 7.46157 0.00052 0.00000 0.18588 0.18653 7.64810 R6 2.06222 0.00001 0.00000 0.00097 0.00097 2.06319 R7 2.63285 -0.00033 0.00000 0.00260 0.00258 2.63543 R8 2.63083 -0.00051 0.00000 -0.00447 -0.00456 2.62627 R9 8.39701 0.00034 0.00000 0.09557 0.09514 8.49216 R10 2.06127 0.00003 0.00000 0.00022 0.00022 2.06149 R11 2.63287 0.00030 0.00000 0.01013 0.00980 2.64267 R12 2.05410 -0.00008 0.00000 0.00063 0.00063 2.05473 R13 2.05335 -0.00005 0.00000 0.00059 0.00059 2.05394 R14 2.04845 -0.00131 0.00000 -0.01543 -0.01543 2.03302 R15 2.53216 -0.00420 0.00000 0.00064 0.00130 2.53346 R16 2.81685 0.00018 0.00000 -0.00239 -0.00235 2.81449 R17 2.04160 0.00128 0.00000 0.01595 0.01595 2.05755 R18 2.81513 0.00025 0.00000 -0.00102 -0.00103 2.81410 R19 2.05340 -0.00003 0.00000 -0.00039 -0.00039 2.05302 R20 2.05308 -0.00008 0.00000 -0.00060 -0.00060 2.05247 R21 4.21525 -0.00059 0.00000 -0.05030 -0.05111 4.16414 R22 2.05333 -0.00003 0.00000 0.00046 0.00046 2.05379 R23 2.05314 -0.00002 0.00000 0.00069 0.00069 2.05383 R24 2.63179 -0.00024 0.00000 0.00178 0.00175 2.63354 R25 2.26443 0.00018 0.00000 0.00142 0.00142 2.26585 R26 2.63638 -0.00062 0.00000 -0.00042 -0.00048 2.63590 R27 2.26353 0.00004 0.00000 0.00087 0.00087 2.26439 A1 1.80240 -0.00006 0.00000 0.01627 0.01516 1.81756 A2 2.09334 -0.00003 0.00000 -0.00323 -0.00355 2.08979 A3 2.07696 0.00010 0.00000 -0.00374 -0.00359 2.07338 A4 1.78599 -0.00006 0.00000 0.01901 0.01905 1.80504 A5 1.56104 0.00011 0.00000 -0.00833 -0.00747 1.55357 A6 1.99992 -0.00005 0.00000 -0.00735 -0.00751 1.99241 A7 2.45189 -0.00019 0.00000 0.03888 0.03650 2.48839 A8 2.04572 -0.00020 0.00000 0.00815 0.00717 2.05289 A9 2.13817 0.00016 0.00000 -0.01036 -0.00900 2.12917 A10 0.53735 0.00001 0.00000 0.05337 0.05249 0.58984 A11 1.52734 -0.00003 0.00000 -0.05371 -0.05325 1.47409 A12 2.04911 -0.00001 0.00000 -0.00098 -0.00124 2.04787 A13 2.10436 0.00018 0.00000 0.07133 0.07013 2.17449 A14 2.04734 0.00006 0.00000 -0.00233 -0.00433 2.04302 A15 2.13843 0.00013 0.00000 0.00192 0.00386 2.14228 A16 0.67277 -0.00005 0.00000 0.01595 0.01935 0.69212 A17 1.62456 -0.00025 0.00000 -0.08335 -0.08304 1.54152 A18 2.05059 -0.00020 0.00000 -0.00703 -0.00733 2.04326 A19 1.80220 -0.00004 0.00000 -0.00207 -0.00368 1.79853 A20 1.78088 -0.00010 0.00000 0.00188 0.00196 1.78284 A21 1.56438 0.00013 0.00000 0.01911 0.02031 1.58469 A22 2.09379 0.00001 0.00000 -0.00375 -0.00334 2.09044 A23 2.07686 0.00003 0.00000 -0.00101 -0.00112 2.07574 A24 2.00067 -0.00003 0.00000 -0.00408 -0.00435 1.99632 A25 1.58519 -0.00014 0.00000 0.04282 0.04295 1.62814 A26 1.62948 0.00027 0.00000 -0.02681 -0.02633 1.60314 A27 1.49094 -0.00011 0.00000 -0.01230 -0.01280 1.47814 A28 2.26764 -0.00030 0.00000 0.00123 0.00143 2.26907 A29 2.13065 -0.00018 0.00000 -0.00193 -0.00199 2.12866 A30 1.88489 0.00048 0.00000 0.00067 0.00047 1.88536 A31 1.68615 0.00013 0.00000 0.01353 0.01299 1.69914 A32 1.88615 -0.00004 0.00000 0.02282 0.02237 1.90852 A33 1.04027 -0.00018 0.00000 -0.03080 -0.03023 1.01004 A34 2.26582 -0.00013 0.00000 0.00463 0.00425 2.27007 A35 1.88751 0.00023 0.00000 -0.00031 -0.00034 1.88717 A36 2.12984 -0.00010 0.00000 -0.00443 -0.00422 2.12562 A37 2.08968 -0.00005 0.00000 -0.00907 -0.00881 2.08086 A38 2.07885 0.00003 0.00000 -0.00010 -0.00024 2.07861 A39 1.80780 -0.00019 0.00000 0.00527 0.00395 1.81174 A40 2.00186 0.00000 0.00000 -0.00339 -0.00370 1.99816 A41 1.78427 0.00011 0.00000 0.01295 0.01302 1.79730 A42 1.55719 0.00013 0.00000 0.00767 0.00873 1.56591 A43 1.80168 0.00002 0.00000 0.01302 0.01192 1.81361 A44 2.10135 0.00001 0.00000 0.00544 0.00536 2.10671 A45 2.07153 -0.00003 0.00000 -0.01209 -0.01203 2.05949 A46 1.77539 -0.00002 0.00000 0.00408 0.00424 1.77963 A47 1.57015 0.00010 0.00000 0.00707 0.00782 1.57797 A48 1.99818 -0.00003 0.00000 -0.00627 -0.00647 1.99171 A49 1.87906 0.00002 0.00000 -0.00025 -0.00012 1.87893 A50 2.26318 0.00014 0.00000 -0.00044 -0.00051 2.26268 A51 2.14092 -0.00016 0.00000 0.00071 0.00065 2.14157 A52 1.87706 0.00024 0.00000 0.00031 0.00036 1.87741 A53 2.26454 0.00007 0.00000 0.00111 0.00108 2.26562 A54 2.14157 -0.00030 0.00000 -0.00139 -0.00142 2.14015 A55 1.89614 -0.00096 0.00000 -0.00037 -0.00031 1.89583 D1 -1.22557 0.00020 0.00000 0.03721 0.03854 -1.18703 D2 -1.68855 0.00028 0.00000 -0.03493 -0.03489 -1.72344 D3 1.10897 0.00009 0.00000 -0.04549 -0.04498 1.06399 D4 0.74479 0.00006 0.00000 0.07129 0.07193 0.81672 D5 0.28181 0.00014 0.00000 -0.00086 -0.00150 0.28031 D6 3.07933 -0.00005 0.00000 -0.01141 -0.01159 3.06774 D7 -2.91592 0.00008 0.00000 0.03866 0.03963 -2.87630 D8 2.90428 0.00016 0.00000 -0.03348 -0.03380 2.87048 D9 -0.58138 -0.00004 0.00000 -0.04404 -0.04390 -0.62528 D10 0.03483 -0.00005 0.00000 0.04712 0.04698 0.08182 D11 2.21815 -0.00009 0.00000 0.04289 0.04256 2.26071 D12 -2.05553 -0.00011 0.00000 0.04331 0.04313 -2.01240 D13 -2.15032 0.00005 0.00000 0.03525 0.03526 -2.11506 D14 0.03299 0.00000 0.00000 0.03102 0.03083 0.06383 D15 2.04250 -0.00001 0.00000 0.03144 0.03141 2.07391 D16 2.12445 0.00008 0.00000 0.04304 0.04309 2.16754 D17 -1.97542 0.00003 0.00000 0.03880 0.03867 -1.93676 D18 0.03408 0.00001 0.00000 0.03923 0.03925 0.07332 D19 -1.88675 0.00008 0.00000 -0.07908 -0.07936 -1.96611 D20 0.38353 -0.00021 0.00000 -0.07587 -0.07631 0.30722 D21 2.26508 0.00025 0.00000 -0.07389 -0.07409 2.19099 D22 -0.99849 -0.00001 0.00000 -0.01663 -0.01649 -1.01498 D23 1.27179 -0.00030 0.00000 -0.01342 -0.01344 1.25835 D24 -3.12985 0.00016 0.00000 -0.01144 -0.01122 -3.14107 D25 1.91048 0.00009 0.00000 -0.01130 -0.01091 1.89957 D26 -2.10243 -0.00020 0.00000 -0.00809 -0.00786 -2.11029 D27 -0.22087 0.00026 0.00000 -0.00610 -0.00564 -0.22652 D28 -1.14435 0.00004 0.00000 -0.00079 -0.00166 -1.14600 D29 -3.10481 0.00005 0.00000 -0.01814 -0.01861 -3.12342 D30 0.55469 0.00016 0.00000 0.01142 0.01064 0.56533 D31 1.51924 -0.00014 0.00000 -0.01861 -0.01826 1.50098 D32 -0.44122 -0.00013 0.00000 -0.03596 -0.03521 -0.47644 D33 -3.06491 -0.00001 0.00000 -0.00640 -0.00596 -3.07087 D34 1.65255 -0.00019 0.00000 -0.00969 -0.01015 1.64239 D35 -0.30792 -0.00019 0.00000 -0.02703 -0.02711 -0.33503 D36 -2.93160 -0.00007 0.00000 0.00252 0.00214 -2.92946 D37 0.90191 -0.00013 0.00000 -0.06546 -0.06647 0.83544 D38 -1.06210 0.00002 0.00000 -0.06446 -0.06464 -1.12674 D39 2.59607 0.00001 0.00000 -0.04437 -0.04493 2.55114 D40 1.67276 -0.00015 0.00000 -0.03807 -0.03901 1.63375 D41 -0.29125 0.00000 0.00000 -0.03708 -0.03719 -0.32843 D42 -2.91626 -0.00001 0.00000 -0.01699 -0.01747 -2.93373 D43 -1.13640 -0.00007 0.00000 -0.01115 -0.01174 -1.14814 D44 -3.10041 0.00008 0.00000 -0.01015 -0.00991 -3.11032 D45 0.55776 0.00007 0.00000 0.00994 0.00980 0.56756 D46 -1.73229 -0.00003 0.00000 0.02650 0.02749 -1.70480 D47 0.63647 -0.00013 0.00000 0.05125 0.05252 0.68899 D48 2.68010 -0.00023 0.00000 0.03283 0.03390 2.71401 D49 2.86628 0.00011 0.00000 0.10847 0.10741 2.97370 D50 -1.04814 0.00002 0.00000 0.13322 0.13244 -0.91570 D51 0.99549 -0.00009 0.00000 0.11480 0.11382 1.10931 D52 0.55550 0.00004 0.00000 0.00160 0.00123 0.55672 D53 2.92425 -0.00005 0.00000 0.02635 0.02626 2.95051 D54 -1.31530 -0.00016 0.00000 0.00793 0.00764 -1.30766 D55 3.07370 0.00014 0.00000 -0.01733 -0.01737 3.05633 D56 -0.58610 0.00010 0.00000 -0.04503 -0.04472 -0.63082 D57 1.10344 0.00016 0.00000 -0.03285 -0.03209 1.07134 D58 0.81051 0.00003 0.00000 -0.04049 -0.04100 0.76951 D59 -2.84929 0.00000 0.00000 -0.06818 -0.06835 -2.91764 D60 -1.15975 0.00005 0.00000 -0.05600 -0.05572 -1.21547 D61 0.26512 0.00017 0.00000 0.00880 0.00937 0.27448 D62 2.88850 0.00014 0.00000 -0.01890 -0.01798 2.87052 D63 -1.70515 0.00019 0.00000 -0.00672 -0.00535 -1.71050 D64 0.46633 -0.00007 0.00000 0.00451 0.00359 0.46992 D65 -1.63170 -0.00007 0.00000 -0.04524 -0.04567 -1.67737 D66 1.51577 -0.00023 0.00000 -0.02371 -0.02424 1.49153 D67 2.10514 -0.00006 0.00000 0.03811 0.03778 2.14292 D68 0.00711 -0.00006 0.00000 -0.01163 -0.01148 -0.00437 D69 -3.12860 -0.00022 0.00000 0.00989 0.00995 -3.11865 D70 -1.03949 -0.00006 0.00000 0.02604 0.02554 -1.01395 D71 -3.13752 -0.00006 0.00000 -0.02370 -0.02372 3.12194 D72 0.00996 -0.00022 0.00000 -0.00218 -0.00229 0.00766 D73 -1.62177 -0.00006 0.00000 0.03550 0.03529 -1.58648 D74 1.51261 -0.00006 0.00000 0.03924 0.03906 1.55167 D75 3.12374 0.00016 0.00000 -0.00767 -0.00771 3.11604 D76 -0.02506 0.00015 0.00000 -0.00393 -0.00394 -0.02900 D77 -0.01510 0.00016 0.00000 0.00324 0.00334 -0.01176 D78 3.11928 0.00015 0.00000 0.00698 0.00711 3.12639 D79 1.51732 0.00016 0.00000 0.00599 0.00581 1.52312 D80 -1.61783 -0.00004 0.00000 0.00021 0.00006 -1.61777 D81 -0.00163 0.00020 0.00000 0.00043 0.00053 -0.00110 D82 -3.13677 0.00000 0.00000 -0.00536 -0.00522 3.14120 D83 -3.13789 0.00006 0.00000 0.01989 0.01979 -3.11810 D84 0.01015 -0.00015 0.00000 0.01411 0.01404 0.02419 D85 0.03825 -0.00011 0.00000 0.05287 0.05305 0.09130 D86 2.22735 -0.00010 0.00000 0.06618 0.06609 2.29344 D87 -2.04808 -0.00011 0.00000 0.06176 0.06170 -1.98638 D88 -2.14439 -0.00002 0.00000 0.05492 0.05526 -2.08913 D89 0.04471 -0.00001 0.00000 0.06823 0.06831 0.11302 D90 2.05246 -0.00002 0.00000 0.06381 0.06392 2.11638 D91 2.12945 -0.00006 0.00000 0.05549 0.05572 2.18516 D92 -1.96464 -0.00005 0.00000 0.06880 0.06876 -1.89588 D93 0.04312 -0.00006 0.00000 0.06438 0.06437 0.10749 D94 0.01393 -0.00004 0.00000 -0.00295 -0.00298 0.01096 D95 -3.12107 -0.00004 0.00000 -0.00636 -0.00642 -3.12749 D96 -0.00804 -0.00009 0.00000 0.00166 0.00162 -0.00642 D97 3.12765 0.00009 0.00000 0.00696 0.00687 3.13453 Item Value Threshold Converged? Maximum Force 0.004202 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.310817 0.001800 NO RMS Displacement 0.060410 0.001200 NO Predicted change in Energy=-1.201255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.881382 -1.363426 0.450973 2 6 0 -0.513058 -1.445069 0.200803 3 6 0 -0.964544 1.342751 0.740477 4 6 0 -2.214623 0.772852 0.950134 5 1 0 -2.588744 -1.547837 -0.353929 6 1 0 -2.249996 -1.631880 1.436967 7 1 0 -3.043513 1.033937 0.296656 8 1 0 -2.507914 0.506313 1.962203 9 6 0 2.352814 -0.276556 -2.407107 10 1 0 2.535968 -1.279396 -2.750868 11 6 0 1.561288 0.678111 -2.916456 12 1 0 0.922559 0.662330 -3.798094 13 1 0 -0.776733 1.779662 -0.241298 14 1 0 -0.187006 -1.427369 -0.841018 15 6 0 0.152276 1.024113 1.519464 16 1 0 1.119622 1.442573 1.255985 17 1 0 0.018902 0.831459 2.580009 18 6 0 0.435899 -1.133673 1.174175 19 1 0 1.498183 -1.188456 0.951184 20 1 0 0.188810 -1.340220 2.212204 21 6 0 3.028318 0.279463 -1.201809 22 6 0 1.699072 1.895002 -2.069234 23 8 0 2.603326 1.597930 -1.049575 24 8 0 3.801626 -0.242936 -0.448957 25 8 0 1.170621 2.965489 -2.172379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393400 0.000000 3 C 2.871898 2.875244 0.000000 4 C 2.218985 2.894132 1.389762 0.000000 5 H 1.087307 2.150991 3.491597 2.688150 0.000000 6 H 1.086336 2.140083 3.314501 2.453772 1.824588 7 H 2.668653 3.543708 2.148128 1.087316 2.701043 8 H 2.484407 3.299981 2.138747 1.086898 3.096859 9 C 5.222866 4.047201 4.851217 5.764878 5.500063 10 H 5.456357 4.246924 5.596313 6.362174 5.663925 11 C 5.230625 4.304429 4.493855 5.405276 5.361358 12 H 5.479083 4.742711 4.962132 5.692082 5.392250 13 H 3.402718 3.265558 1.090892 2.121486 3.790556 14 H 2.131723 1.091794 3.283177 3.487181 2.453592 15 C 3.313274 2.877221 1.398441 2.447341 4.199729 16 H 4.186610 3.481024 2.149293 3.414566 5.028554 17 H 3.600193 3.335594 2.147664 2.765603 4.590083 18 C 2.438360 1.394611 2.877848 3.272660 3.413957 19 H 3.420861 2.161946 3.537856 4.199007 4.305281 20 H 2.718119 2.132919 3.270250 3.440114 3.787209 21 C 5.434697 4.181229 4.565742 5.688825 5.967354 22 C 5.457880 4.604635 3.910793 5.068808 5.760276 23 O 5.579774 4.531571 3.999887 5.281308 6.110430 24 O 5.861908 4.525904 5.161931 6.259755 6.522931 25 O 5.910685 5.283918 3.959411 5.100747 6.148959 6 7 8 9 10 6 H 0.000000 7 H 3.006087 0.000000 8 H 2.216814 1.827375 0.000000 9 C 6.148144 6.176413 6.582586 0.000000 10 H 6.369275 6.765317 7.130396 1.075827 0.000000 11 C 6.230108 5.626268 6.355254 1.340649 2.193001 12 H 6.537153 5.712687 6.706230 2.204991 2.733143 13 H 4.077462 2.446179 3.077958 4.325833 5.160403 14 H 3.080092 3.938523 4.121139 3.198076 3.329266 15 C 3.582181 3.421757 2.746043 4.685304 5.405911 16 H 4.565013 4.291735 3.812394 4.230179 5.046783 17 H 3.538712 3.825321 2.621489 5.616598 6.261755 18 C 2.744322 4.192241 3.460720 4.151481 4.453929 19 H 3.805451 5.098474 4.465783 3.583306 3.845837 20 H 2.575623 4.444531 3.277881 5.210790 5.490440 21 C 6.202981 6.299346 6.380620 1.489365 2.252118 22 C 6.350392 5.369448 5.989965 2.292859 3.352883 23 O 6.337925 5.832427 6.032181 2.327950 3.343343 24 O 6.489068 7.003019 6.795982 2.436091 2.823993 25 O 6.772282 5.252233 6.055901 3.458835 4.496428 11 12 13 14 15 11 C 0.000000 12 H 1.088811 0.000000 13 H 3.719708 4.097172 0.000000 14 H 3.434679 3.787119 3.315492 0.000000 15 C 4.667164 5.385225 2.129365 3.420051 0.000000 16 H 4.264826 5.117747 2.439600 3.786986 1.086410 17 H 5.710832 6.444020 3.080892 4.104647 1.086121 18 C 4.613277 5.309042 3.458549 2.129617 2.203568 19 H 4.294962 5.129561 3.925173 2.471625 2.651390 20 H 5.679834 6.377482 4.084802 3.077498 2.464000 21 C 2.291531 3.364745 4.201380 3.658108 4.028827 22 C 1.489159 2.260843 3.079653 4.012973 4.003721 23 O 2.327478 3.354800 3.480105 4.120907 3.596786 24 O 3.457744 4.508354 5.009531 4.179208 4.335649 25 O 2.436877 2.830022 2.987883 4.786739 4.293678 16 17 18 19 20 16 H 0.000000 17 H 1.827042 0.000000 18 C 2.666686 2.451939 0.000000 19 H 2.675542 2.986871 1.086818 0.000000 20 H 3.086211 2.209149 1.086839 1.824187 0.000000 21 C 3.322153 4.864507 3.789840 3.021834 4.726696 22 C 3.405516 5.056635 4.613912 4.320995 5.574788 23 O 2.746110 4.521128 4.135754 3.603932 5.010171 24 O 3.597348 4.963664 3.841365 2.856616 4.619334 25 O 3.751741 5.335329 5.342506 5.207610 6.223154 21 22 23 24 25 21 C 0.000000 22 C 2.264794 0.000000 23 O 1.393611 1.394859 0.000000 24 O 1.199037 3.408345 2.277159 0.000000 25 O 3.407020 1.198266 2.276741 4.492924 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.102335 -0.527381 -1.229623 2 6 0 -1.908812 -1.167282 -0.901606 3 6 0 -1.867848 1.243869 0.664185 4 6 0 -3.109636 1.291114 0.041957 5 1 0 -3.245329 -0.134158 -2.233199 6 1 0 -4.019064 -0.848411 -0.743133 7 1 0 -3.321817 2.075036 -0.681025 8 1 0 -3.981702 0.929455 0.580520 9 6 0 2.112466 -0.815280 -1.193586 10 1 0 2.199029 -1.651762 -1.864562 11 6 0 2.022129 0.495939 -1.457941 12 1 0 2.018938 1.019848 -2.412415 13 1 0 -1.052764 1.789980 0.187270 14 1 0 -1.056778 -1.022312 -1.568715 15 6 0 -1.515938 0.243035 1.575299 16 1 0 -0.503135 0.214935 1.967380 17 1 0 -2.271700 -0.144247 2.252423 18 6 0 -1.640376 -1.612093 0.392622 19 1 0 -0.695280 -2.093837 0.629031 20 1 0 -2.475912 -1.951865 0.998966 21 6 0 2.096412 -0.989342 0.285485 22 6 0 1.954655 1.226287 -0.161935 23 8 0 2.008679 0.277647 0.859239 24 8 0 2.142826 -1.994192 0.938029 25 8 0 1.868647 2.402064 0.052522 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0671165 0.4999601 0.4364557 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 758.1774318766 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.002133 -0.002496 -0.006844 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833931815 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333656 -0.001510696 0.000190186 2 6 -0.000031858 -0.000655242 0.000192796 3 6 0.002948534 -0.000274800 0.000476892 4 6 -0.000994608 0.001179551 0.000321470 5 1 0.000065108 0.000420357 -0.000141515 6 1 0.000054492 0.000417934 0.000179446 7 1 0.000187364 -0.000619622 -0.000237673 8 1 0.000022875 -0.000329167 -0.000050907 9 6 -0.003346686 0.008080334 -0.001436631 10 1 0.000073808 -0.004429253 -0.001335398 11 6 0.001501736 -0.003234880 -0.003108602 12 1 0.002303412 -0.000656745 0.004058477 13 1 -0.000017477 0.000120224 -0.000118312 14 1 -0.000655015 0.000969968 -0.000011975 15 6 -0.001934814 -0.000546567 -0.001037075 16 1 0.000053577 0.000200087 0.000424897 17 1 -0.000299504 -0.000241591 0.000183289 18 6 -0.000541611 0.000582779 0.000785787 19 1 -0.000139377 0.000174794 -0.000511196 20 1 0.000451389 0.000051752 0.000147237 21 6 0.000532855 -0.000284980 0.000884233 22 6 -0.000342386 0.000568079 0.000576844 23 8 0.000317570 -0.000067469 0.000210369 24 8 -0.000766896 0.000802804 -0.000647915 25 8 0.000223857 -0.000717651 0.000005278 ------------------------------------------------------------------- Cartesian Forces: Max 0.008080334 RMS 0.001518458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004941033 RMS 0.000681819 Search for a saddle point. Step number 128 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 123 124 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01413 -0.00088 0.00191 0.00576 0.00753 Eigenvalues --- 0.00935 0.01175 0.01335 0.01524 0.01761 Eigenvalues --- 0.01996 0.02678 0.02825 0.03182 0.03339 Eigenvalues --- 0.03896 0.04078 0.04234 0.04520 0.04564 Eigenvalues --- 0.05065 0.05159 0.05350 0.05434 0.05667 Eigenvalues --- 0.05842 0.06000 0.06269 0.06691 0.06922 Eigenvalues --- 0.07051 0.07294 0.07851 0.09401 0.10078 Eigenvalues --- 0.10296 0.10748 0.10818 0.13750 0.14190 Eigenvalues --- 0.15833 0.17151 0.17898 0.19771 0.21684 Eigenvalues --- 0.23908 0.27850 0.28039 0.28180 0.28261 Eigenvalues --- 0.28558 0.28814 0.28957 0.29101 0.29239 Eigenvalues --- 0.29366 0.29372 0.29523 0.30089 0.31715 Eigenvalues --- 0.32352 0.36086 0.38301 0.42422 0.42757 Eigenvalues --- 0.43901 0.71654 0.80700 4.51024 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.41526 -0.26171 0.19786 0.19464 0.19352 D19 D45 D39 D36 D4 1 0.19247 -0.18218 -0.17354 0.16848 -0.14453 RFO step: Lambda0=5.502429617D-06 Lambda=-9.44156673D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.05619437 RMS(Int)= 0.00111065 Iteration 2 RMS(Cart)= 0.00138261 RMS(Int)= 0.00044822 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00044822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63314 -0.00055 0.00000 -0.00233 -0.00240 2.63074 R2 4.19327 -0.00016 0.00000 0.03478 0.03536 4.22864 R3 2.05471 -0.00001 0.00000 -0.00031 -0.00031 2.05440 R4 2.05288 0.00004 0.00000 0.00001 0.00001 2.05288 R5 7.64810 0.00064 0.00000 0.20099 0.20098 7.84909 R6 2.06319 -0.00017 0.00000 -0.00098 -0.00098 2.06221 R7 2.63543 0.00008 0.00000 -0.00226 -0.00219 2.63324 R8 2.62627 0.00066 0.00000 0.00576 0.00609 2.63236 R9 8.49216 0.00031 0.00000 -0.15408 -0.15435 8.33780 R10 2.06149 0.00015 0.00000 -0.00035 -0.00035 2.06114 R11 2.64267 -0.00184 0.00000 -0.01478 -0.01489 2.62778 R12 2.05473 -0.00015 0.00000 -0.00117 -0.00117 2.05356 R13 2.05394 0.00003 0.00000 -0.00068 -0.00068 2.05326 R14 2.03302 0.00457 0.00000 0.02039 0.02039 2.05341 R15 2.53346 -0.00494 0.00000 0.00241 0.00237 2.53583 R16 2.81449 0.00067 0.00000 0.00206 0.00185 2.81634 R17 2.05755 -0.00463 0.00000 -0.02036 -0.02036 2.03720 R18 2.81410 0.00053 0.00000 0.00027 0.00050 2.81460 R19 2.05302 0.00002 0.00000 0.00000 0.00000 2.05302 R20 2.05247 0.00026 0.00000 0.00103 0.00103 2.05350 R21 4.16414 -0.00048 0.00000 0.04308 0.04295 4.20709 R22 2.05379 -0.00004 0.00000 0.00067 0.00067 2.05445 R23 2.05383 0.00003 0.00000 -0.00044 -0.00044 2.05338 R24 2.63354 -0.00078 0.00000 0.00154 0.00138 2.63492 R25 2.26585 -0.00125 0.00000 0.00036 0.00036 2.26621 R26 2.63590 -0.00051 0.00000 -0.00059 -0.00047 2.63543 R27 2.26439 -0.00074 0.00000 -0.00016 -0.00016 2.26423 A1 1.81756 -0.00018 0.00000 -0.00455 -0.00490 1.81267 A2 2.08979 -0.00008 0.00000 0.00237 0.00235 2.09214 A3 2.07338 0.00020 0.00000 0.00105 0.00100 2.07438 A4 1.80504 -0.00018 0.00000 -0.01002 -0.00966 1.79538 A5 1.55357 -0.00001 0.00000 -0.00468 -0.00477 1.54880 A6 1.99241 0.00009 0.00000 0.00697 0.00688 1.99929 A7 2.48839 -0.00004 0.00000 0.01895 0.01669 2.50508 A8 2.05289 -0.00023 0.00000 -0.00259 -0.00180 2.05109 A9 2.12917 -0.00023 0.00000 -0.00090 -0.00116 2.12801 A10 0.58984 0.00009 0.00000 0.05960 0.05853 0.64837 A11 1.47409 0.00025 0.00000 -0.04790 -0.04668 1.42740 A12 2.04787 0.00041 0.00000 0.00569 0.00535 2.05322 A13 2.17449 -0.00003 0.00000 0.05603 0.05564 2.23013 A14 2.04302 -0.00004 0.00000 -0.00312 -0.00199 2.04103 A15 2.14228 -0.00027 0.00000 -0.00527 -0.00590 2.13638 A16 0.69212 0.00008 0.00000 -0.01547 -0.01393 0.67819 A17 1.54152 0.00023 0.00000 -0.00807 -0.00804 1.53348 A18 2.04326 0.00034 0.00000 0.01383 0.01312 2.05638 A19 1.79853 -0.00001 0.00000 -0.00239 -0.00207 1.79646 A20 1.78284 -0.00039 0.00000 -0.00544 -0.00546 1.77738 A21 1.58469 -0.00006 0.00000 -0.01123 -0.01146 1.57324 A22 2.09044 0.00025 0.00000 0.00505 0.00495 2.09540 A23 2.07574 -0.00004 0.00000 0.00022 0.00014 2.07588 A24 1.99632 0.00001 0.00000 0.00423 0.00418 2.00051 A25 1.62814 -0.00034 0.00000 -0.01355 -0.01290 1.61524 A26 1.60314 0.00037 0.00000 -0.02412 -0.02425 1.57889 A27 1.47814 -0.00008 0.00000 0.03294 0.03229 1.51044 A28 2.26907 -0.00025 0.00000 0.00199 0.00111 2.27018 A29 2.12866 -0.00010 0.00000 -0.00005 0.00006 2.12872 A30 1.88536 0.00035 0.00000 -0.00179 -0.00108 1.88428 A31 1.69914 0.00013 0.00000 0.04206 0.04254 1.74168 A32 1.90852 -0.00010 0.00000 -0.06843 -0.06924 1.83928 A33 1.01004 -0.00014 0.00000 0.03399 0.03498 1.04502 A34 2.27007 -0.00030 0.00000 -0.00172 -0.00172 2.26835 A35 1.88717 0.00033 0.00000 0.00143 0.00063 1.88780 A36 2.12562 -0.00002 0.00000 0.00049 0.00125 2.12688 A37 2.08086 -0.00018 0.00000 0.00924 0.00910 2.08997 A38 2.07861 0.00016 0.00000 0.00104 0.00109 2.07970 A39 1.81174 0.00016 0.00000 -0.00268 -0.00276 1.80898 A40 1.99816 -0.00001 0.00000 -0.00060 -0.00070 1.99746 A41 1.79730 -0.00008 0.00000 -0.01061 -0.01040 1.78689 A42 1.56591 0.00000 0.00000 -0.00619 -0.00629 1.55963 A43 1.81361 -0.00005 0.00000 -0.00523 -0.00498 1.80863 A44 2.10671 -0.00004 0.00000 -0.00129 -0.00130 2.10541 A45 2.05949 0.00007 0.00000 0.00882 0.00861 2.06811 A46 1.77963 -0.00018 0.00000 -0.00211 -0.00207 1.77756 A47 1.57797 0.00019 0.00000 -0.01250 -0.01271 1.56526 A48 1.99171 0.00000 0.00000 0.00302 0.00297 1.99469 A49 1.87893 0.00022 0.00000 -0.00021 -0.00056 1.87838 A50 2.26268 0.00021 0.00000 0.00141 0.00158 2.26425 A51 2.14157 -0.00043 0.00000 -0.00120 -0.00103 2.14054 A52 1.87741 0.00022 0.00000 -0.00067 -0.00035 1.87706 A53 2.26562 -0.00023 0.00000 -0.00280 -0.00297 2.26265 A54 2.14015 0.00001 0.00000 0.00347 0.00330 2.14345 A55 1.89583 -0.00111 0.00000 0.00103 0.00097 1.89680 D1 -1.18703 0.00013 0.00000 0.10816 0.10836 -1.07867 D2 -1.72344 0.00028 0.00000 0.01429 0.01338 -1.71006 D3 1.06399 0.00018 0.00000 0.02248 0.02219 1.08618 D4 0.81672 -0.00027 0.00000 0.09330 0.09371 0.91043 D5 0.28031 -0.00011 0.00000 -0.00057 -0.00127 0.27904 D6 3.06774 -0.00022 0.00000 0.00763 0.00755 3.07528 D7 -2.87630 0.00018 0.00000 0.11602 0.11654 -2.75976 D8 2.87048 0.00033 0.00000 0.02215 0.02156 2.89204 D9 -0.62528 0.00023 0.00000 0.03035 0.03038 -0.59490 D10 0.08182 -0.00029 0.00000 -0.02366 -0.02363 0.05819 D11 2.26071 -0.00018 0.00000 -0.02142 -0.02135 2.23936 D12 -2.01240 -0.00023 0.00000 -0.02044 -0.02038 -2.03278 D13 -2.11506 -0.00003 0.00000 -0.01935 -0.01941 -2.13447 D14 0.06383 0.00007 0.00000 -0.01710 -0.01713 0.04670 D15 2.07391 0.00002 0.00000 -0.01613 -0.01615 2.05775 D16 2.16754 -0.00011 0.00000 -0.02444 -0.02448 2.14306 D17 -1.93676 0.00000 0.00000 -0.02220 -0.02220 -1.95896 D18 0.07332 -0.00005 0.00000 -0.02122 -0.02123 0.05209 D19 -1.96611 0.00030 0.00000 -0.03373 -0.03398 -2.00009 D20 0.30722 0.00006 0.00000 -0.03544 -0.03579 0.27143 D21 2.19099 0.00037 0.00000 -0.03500 -0.03520 2.15579 D22 -1.01498 -0.00010 0.00000 0.06467 0.06377 -0.95121 D23 1.25835 -0.00034 0.00000 0.06296 0.06196 1.32030 D24 -3.14107 -0.00002 0.00000 0.06340 0.06255 -3.07852 D25 1.89957 0.00036 0.00000 0.03218 0.03231 1.93188 D26 -2.11029 0.00012 0.00000 0.03047 0.03049 -2.07979 D27 -0.22652 0.00044 0.00000 0.03090 0.03109 -0.19543 D28 -1.14600 -0.00021 0.00000 0.00222 0.00214 -1.14386 D29 -3.12342 0.00008 0.00000 0.00953 0.00918 -3.11424 D30 0.56533 0.00001 0.00000 -0.01264 -0.01296 0.55237 D31 1.50098 -0.00020 0.00000 -0.02431 -0.02415 1.47683 D32 -0.47644 0.00009 0.00000 -0.01700 -0.01711 -0.49355 D33 -3.07087 0.00002 0.00000 -0.03917 -0.03925 -3.11012 D34 1.64239 -0.00043 0.00000 0.00880 0.00959 1.65199 D35 -0.33503 -0.00014 0.00000 0.01612 0.01663 -0.31840 D36 -2.92946 -0.00021 0.00000 -0.00605 -0.00551 -2.93497 D37 0.83544 -0.00011 0.00000 0.03646 0.03700 0.87244 D38 -1.12674 0.00026 0.00000 0.04251 0.04291 -1.08384 D39 2.55114 -0.00020 0.00000 0.02180 0.02226 2.57340 D40 1.63375 -0.00004 0.00000 0.01852 0.01822 1.65197 D41 -0.32843 0.00033 0.00000 0.02457 0.02413 -0.30430 D42 -2.93373 -0.00012 0.00000 0.00386 0.00348 -2.93026 D43 -1.14814 -0.00016 0.00000 -0.00163 -0.00142 -1.14956 D44 -3.11032 0.00021 0.00000 0.00443 0.00449 -3.10583 D45 0.56756 -0.00025 0.00000 -0.01628 -0.01616 0.55140 D46 -1.70480 0.00011 0.00000 0.00963 0.01010 -1.69470 D47 0.68899 -0.00023 0.00000 -0.00377 -0.00397 0.68501 D48 2.71401 -0.00021 0.00000 0.03576 0.03486 2.74887 D49 2.97370 0.00010 0.00000 0.09127 0.09228 3.06598 D50 -0.91570 -0.00024 0.00000 0.07787 0.07821 -0.83749 D51 1.10931 -0.00022 0.00000 0.11741 0.11704 1.22636 D52 0.55672 -0.00007 0.00000 0.02542 0.02637 0.58310 D53 2.95051 -0.00041 0.00000 0.01202 0.01230 2.96281 D54 -1.30766 -0.00039 0.00000 0.05156 0.05114 -1.25652 D55 3.05633 0.00019 0.00000 0.01487 0.01458 3.07090 D56 -0.63082 0.00012 0.00000 0.03398 0.03375 -0.59706 D57 1.07134 0.00026 0.00000 0.02537 0.02499 1.09634 D58 0.76951 0.00017 0.00000 -0.04844 -0.04814 0.72136 D59 -2.91764 0.00010 0.00000 -0.02932 -0.02897 -2.94661 D60 -1.21547 0.00025 0.00000 -0.03794 -0.03773 -1.25320 D61 0.27448 0.00014 0.00000 -0.00202 -0.00228 0.27220 D62 2.87052 0.00007 0.00000 0.01709 0.01689 2.88742 D63 -1.71050 0.00021 0.00000 0.00848 0.00813 -1.70237 D64 0.46992 0.00000 0.00000 -0.00823 -0.00957 0.46035 D65 -1.67737 0.00022 0.00000 0.04873 0.04809 -1.62929 D66 1.49153 -0.00012 0.00000 0.04033 0.03964 1.53118 D67 2.14292 -0.00016 0.00000 -0.04619 -0.04686 2.09607 D68 -0.00437 0.00006 0.00000 0.01076 0.01080 0.00643 D69 -3.11865 -0.00028 0.00000 0.00237 0.00236 -3.11629 D70 -1.01395 -0.00003 0.00000 -0.03505 -0.03567 -1.04962 D71 3.12194 0.00019 0.00000 0.02190 0.02199 -3.13925 D72 0.00766 -0.00016 0.00000 0.01351 0.01354 0.02121 D73 -1.58648 -0.00024 0.00000 -0.00318 -0.00284 -1.58932 D74 1.55167 -0.00024 0.00000 -0.00658 -0.00629 1.54538 D75 3.11604 0.00020 0.00000 -0.00769 -0.00772 3.10831 D76 -0.02900 0.00020 0.00000 -0.01109 -0.01118 -0.04017 D77 -0.01176 0.00009 0.00000 -0.01777 -0.01782 -0.02959 D78 3.12639 0.00009 0.00000 -0.02117 -0.02128 3.10511 D79 1.52312 0.00006 0.00000 0.05821 0.05824 1.58136 D80 -1.61777 0.00004 0.00000 0.06560 0.06561 -1.55215 D81 -0.00110 0.00017 0.00000 -0.00488 -0.00489 -0.00599 D82 3.14120 0.00015 0.00000 0.00250 0.00249 -3.13950 D83 -3.11810 -0.00014 0.00000 -0.01240 -0.01245 -3.13055 D84 0.02419 -0.00016 0.00000 -0.00502 -0.00508 0.01912 D85 0.09130 -0.00032 0.00000 -0.02909 -0.02929 0.06201 D86 2.29344 -0.00047 0.00000 -0.03383 -0.03387 2.25957 D87 -1.98638 -0.00044 0.00000 -0.03391 -0.03398 -2.02036 D88 -2.08913 -0.00015 0.00000 -0.03338 -0.03353 -2.12265 D89 0.11302 -0.00030 0.00000 -0.03812 -0.03811 0.07491 D90 2.11638 -0.00027 0.00000 -0.03820 -0.03821 2.07817 D91 2.18516 -0.00014 0.00000 -0.03011 -0.03027 2.15490 D92 -1.89588 -0.00028 0.00000 -0.03485 -0.03485 -1.93072 D93 0.10749 -0.00025 0.00000 -0.03493 -0.03496 0.07253 D94 0.01096 0.00000 0.00000 0.01452 0.01458 0.02554 D95 -3.12749 0.00000 0.00000 0.01762 0.01773 -3.10976 D96 -0.00642 -0.00010 0.00000 -0.00653 -0.00657 -0.01300 D97 3.13453 -0.00008 0.00000 -0.01327 -0.01333 3.12119 Item Value Threshold Converged? Maximum Force 0.004941 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.193947 0.001800 NO RMS Displacement 0.056130 0.001200 NO Predicted change in Energy=-3.598343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919497 -1.399675 0.521627 2 6 0 -0.561295 -1.493953 0.231067 3 6 0 -0.974782 1.325548 0.674190 4 6 0 -2.231230 0.779096 0.925451 5 1 0 -2.654436 -1.610230 -0.251297 6 1 0 -2.255089 -1.610622 1.533068 7 1 0 -3.066305 1.010108 0.269561 8 1 0 -2.510270 0.551877 1.950669 9 6 0 2.382834 -0.240373 -2.417081 10 1 0 2.549080 -1.249035 -2.785456 11 6 0 1.572636 0.724994 -2.877892 12 1 0 0.896177 0.719173 -3.717260 13 1 0 -0.801646 1.727942 -0.324681 14 1 0 -0.270981 -1.515482 -0.820663 15 6 0 0.136282 1.030250 1.456489 16 1 0 1.109381 1.428380 1.182875 17 1 0 0.003650 0.859126 2.521367 18 6 0 0.417063 -1.158955 1.165033 19 1 0 1.471684 -1.216347 0.907312 20 1 0 0.204989 -1.320280 2.218460 21 6 0 3.101207 0.292693 -1.225065 22 6 0 1.754357 1.930989 -2.022942 23 8 0 2.698015 1.615371 -1.045788 24 8 0 3.886959 -0.248215 -0.498318 25 8 0 1.222988 3.002788 -2.090217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392130 0.000000 3 C 2.888357 2.883906 0.000000 4 C 2.237699 2.904756 1.392984 0.000000 5 H 1.087143 2.151147 3.506645 2.696798 0.000000 6 H 1.086339 2.139569 3.316316 2.465871 1.828506 7 H 2.680627 3.542157 2.153531 1.086696 2.703165 8 H 2.489925 3.307711 2.141422 1.086537 3.089360 9 C 5.337606 4.153557 4.825106 5.788041 5.651655 10 H 5.561266 4.339796 5.569132 6.382438 5.799052 11 C 5.316572 4.375273 4.412175 5.379381 5.497309 12 H 5.512323 4.755148 4.811757 5.598128 5.481411 13 H 3.427509 3.278296 1.090706 2.122934 3.818587 14 H 2.129028 1.091275 3.286545 3.486629 2.452348 15 C 3.317338 2.891344 1.390560 2.439302 4.204375 16 H 4.196337 3.498160 2.147805 3.412846 5.045425 17 H 3.577658 3.331909 2.141714 2.747369 4.566268 18 C 2.435453 1.393450 2.889795 3.290425 3.412294 19 H 3.417963 2.160411 3.535643 4.206387 4.303764 20 H 2.720108 2.137074 3.282839 3.466181 3.789470 21 C 5.578756 4.327395 4.613854 5.770286 6.139769 22 C 5.573631 4.708824 3.884492 5.089674 5.925910 23 O 5.733124 4.682025 4.065926 5.374253 6.299559 24 O 6.006753 4.676626 5.242903 6.365118 6.686251 25 O 6.006549 5.365883 3.909638 5.096144 6.300475 6 7 8 9 10 6 H 0.000000 7 H 3.020389 0.000000 8 H 2.217185 1.829009 0.000000 9 C 6.244324 6.202810 6.606614 0.000000 10 H 6.469964 6.780074 7.160390 1.086617 0.000000 11 C 6.289924 5.613156 6.325748 1.341902 2.204263 12 H 6.551669 5.628556 6.614928 2.195756 2.733896 13 H 4.087754 2.448895 3.078918 4.288743 5.113235 14 H 3.079900 3.921866 4.119304 3.349207 3.447340 15 C 3.563527 3.415518 2.734464 4.654677 5.386171 16 H 4.547287 4.294816 3.802582 4.167265 4.998894 17 H 3.489741 3.810255 2.596130 5.590856 6.251874 18 C 2.734932 4.200066 3.480438 4.188029 4.489986 19 H 3.799455 5.094818 4.480085 3.582500 3.846868 20 H 2.570223 4.464334 3.308974 5.234256 5.526211 21 C 6.318213 6.386454 6.452994 1.490343 2.261988 22 C 6.423696 5.416860 5.989872 2.294590 3.365348 23 O 6.449090 5.943388 6.102131 2.328856 3.354616 24 O 6.611160 7.107805 6.896537 2.438053 2.832412 25 O 6.819733 5.285580 6.022702 3.459794 4.507757 11 12 13 14 15 11 C 0.000000 12 H 1.078040 0.000000 13 H 3.627948 3.925533 0.000000 14 H 3.556803 3.840080 3.323763 0.000000 15 C 4.576369 5.238500 2.130505 3.439773 0.000000 16 H 4.147190 4.955780 2.452445 3.819148 1.086413 17 H 5.624207 6.303701 3.082747 4.108935 1.086664 18 C 4.607587 5.252970 3.469679 2.131550 2.226298 19 H 4.255205 5.046198 3.918504 2.472299 2.670597 20 H 5.659187 6.314259 4.095428 3.082356 2.471904 21 C 2.292433 3.354859 4.254750 3.847687 4.065157 22 C 1.489424 2.252928 3.075463 4.174402 3.941565 23 O 2.327198 3.344630 3.574954 4.320632 3.628531 24 O 3.459132 4.499133 5.091008 4.358709 4.418521 25 O 2.435371 2.822937 2.973465 4.925290 4.201305 16 17 18 19 20 16 H 0.000000 17 H 1.827088 0.000000 18 C 2.678418 2.466415 0.000000 19 H 2.683613 3.011293 1.087170 0.000000 20 H 3.073351 2.209547 1.086604 1.826041 0.000000 21 C 3.324956 4.894023 3.876142 3.078893 4.779918 22 C 3.308455 4.986442 4.636733 4.309526 5.564240 23 O 2.743295 4.533884 4.217506 3.652002 5.048617 24 O 3.654083 5.042301 3.954284 2.957471 4.699692 25 O 3.633841 5.229606 5.344742 5.181518 6.187886 21 22 23 24 25 21 C 0.000000 22 C 2.265972 0.000000 23 O 1.394340 1.394608 0.000000 24 O 1.199228 3.409017 2.277338 0.000000 25 O 3.408931 1.198179 2.278477 4.494430 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.221602 -0.599610 -1.125132 2 6 0 -2.007452 -1.222080 -0.848727 3 6 0 -1.846625 1.268986 0.595449 4 6 0 -3.124828 1.306534 0.043007 5 1 0 -3.436114 -0.254914 -2.133620 6 1 0 -4.098108 -0.880646 -0.548168 7 1 0 -3.368405 2.045484 -0.715632 8 1 0 -3.968187 0.982555 0.646616 9 6 0 2.110797 -0.819703 -1.209500 10 1 0 2.182981 -1.666842 -1.886170 11 6 0 1.970729 0.488252 -1.474709 12 1 0 1.892338 0.998397 -2.421164 13 1 0 -1.056359 1.784300 0.048118 14 1 0 -1.205213 -1.109613 -1.579922 15 6 0 -1.469825 0.318671 1.538094 16 1 0 -0.443034 0.287803 1.891706 17 1 0 -2.204043 -0.033359 2.257703 18 6 0 -1.655567 -1.610423 0.442423 19 1 0 -0.691074 -2.072215 0.638483 20 1 0 -2.444078 -1.915284 1.125078 21 6 0 2.165956 -0.985191 0.270599 22 6 0 1.959284 1.225738 -0.180736 23 8 0 2.090858 0.285148 0.840495 24 8 0 2.250944 -1.984889 0.927509 25 8 0 1.852459 2.400652 0.028542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0732677 0.4897189 0.4251137 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 755.2416157253 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.010848 -0.009131 -0.001538 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833916857 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000805557 0.000115768 0.000242366 2 6 0.000240809 -0.000157566 0.001196063 3 6 -0.004204145 -0.000624769 -0.001063834 4 6 0.001196757 0.000200368 -0.000508980 5 1 -0.000054955 0.000177834 0.000114268 6 1 -0.000111398 -0.000015167 -0.000151671 7 1 0.000023908 -0.000117519 -0.000216753 8 1 -0.000167638 -0.000008434 0.000021696 9 6 -0.003025318 0.002422263 -0.003049729 10 1 -0.001362656 0.002706650 0.001298707 11 6 0.006687264 -0.004581914 0.002909874 12 1 -0.001864694 -0.000448922 -0.002304346 13 1 0.000658063 0.000046823 -0.000015664 14 1 -0.000010618 0.000909187 -0.000123871 15 6 0.002861885 -0.001086633 0.001595683 16 1 -0.000037410 0.000378731 0.000332580 17 1 -0.000279215 -0.000182949 -0.000261712 18 6 0.000412267 0.000730758 -0.000175301 19 1 -0.000267245 0.000053453 -0.000226237 20 1 0.000278179 -0.000270853 -0.000106087 21 6 0.001191727 -0.000451079 0.000395629 22 6 -0.000934612 -0.000736951 0.000568597 23 8 0.000066256 0.000194765 0.000525640 24 8 -0.001236082 0.001015295 -0.001138634 25 8 0.000744428 -0.000269142 0.000141717 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687264 RMS 0.001481840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006335846 RMS 0.000699650 Search for a saddle point. Step number 129 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01411 0.00024 0.00177 0.00601 0.00756 Eigenvalues --- 0.00923 0.01166 0.01325 0.01524 0.01769 Eigenvalues --- 0.02000 0.02691 0.02818 0.03182 0.03337 Eigenvalues --- 0.03902 0.04071 0.04221 0.04517 0.04568 Eigenvalues --- 0.05059 0.05163 0.05325 0.05408 0.05656 Eigenvalues --- 0.05838 0.06003 0.06257 0.06679 0.06903 Eigenvalues --- 0.07034 0.07270 0.07875 0.09390 0.10086 Eigenvalues --- 0.10264 0.10743 0.10849 0.13710 0.14189 Eigenvalues --- 0.15899 0.17034 0.17866 0.19730 0.21689 Eigenvalues --- 0.23939 0.27870 0.28045 0.28180 0.28262 Eigenvalues --- 0.28571 0.28863 0.29062 0.29145 0.29237 Eigenvalues --- 0.29366 0.29372 0.29579 0.30102 0.31782 Eigenvalues --- 0.32390 0.36090 0.38311 0.42422 0.42775 Eigenvalues --- 0.43905 0.71659 0.80702 4.51577 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 -0.41874 0.25673 -0.19639 -0.18918 -0.18902 D19 D45 D39 D36 D26 1 -0.18793 0.18383 0.16982 -0.16840 -0.13988 RFO step: Lambda0=8.594612913D-06 Lambda=-3.89677276D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05400271 RMS(Int)= 0.00149795 Iteration 2 RMS(Cart)= 0.00228487 RMS(Int)= 0.00045880 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00045880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63074 0.00063 0.00000 0.00109 0.00101 2.63175 R2 4.22864 -0.00093 0.00000 -0.01494 -0.01457 4.21407 R3 2.05440 -0.00008 0.00000 -0.00004 -0.00004 2.05436 R4 2.05288 -0.00010 0.00000 0.00016 0.00016 2.05304 R5 7.84909 0.00010 0.00000 -0.21489 -0.21463 7.63446 R6 2.06221 0.00010 0.00000 0.00030 0.00030 2.06251 R7 2.63324 0.00010 0.00000 -0.00031 -0.00014 2.63309 R8 2.63236 -0.00114 0.00000 -0.00199 -0.00174 2.63062 R9 8.33780 0.00053 0.00000 0.07909 0.07873 8.41653 R10 2.06114 0.00013 0.00000 0.00025 0.00025 2.06138 R11 2.62778 0.00283 0.00000 0.00672 0.00642 2.63420 R12 2.05356 0.00009 0.00000 0.00054 0.00054 2.05410 R13 2.05326 0.00007 0.00000 0.00025 0.00025 2.05351 R14 2.05341 -0.00316 0.00000 -0.00730 -0.00730 2.04611 R15 2.53583 -0.00634 0.00000 -0.00278 -0.00260 2.53322 R16 2.81634 0.00007 0.00000 0.00014 0.00004 2.81638 R17 2.03720 0.00297 0.00000 0.00691 0.00691 2.04411 R18 2.81460 0.00030 0.00000 0.00022 0.00024 2.81484 R19 2.05302 0.00002 0.00000 0.00026 0.00026 2.05328 R20 2.05350 -0.00019 0.00000 -0.00040 -0.00040 2.05309 R21 4.20709 -0.00068 0.00000 -0.00661 -0.00693 4.20016 R22 2.05445 -0.00021 0.00000 -0.00072 -0.00072 2.05373 R23 2.05338 -0.00012 0.00000 -0.00005 -0.00005 2.05334 R24 2.63492 -0.00091 0.00000 -0.00229 -0.00221 2.63271 R25 2.26621 -0.00196 0.00000 -0.00131 -0.00131 2.26490 R26 2.63543 -0.00067 0.00000 0.00023 0.00038 2.63580 R27 2.26423 -0.00058 0.00000 -0.00034 -0.00034 2.26389 A1 1.81267 -0.00036 0.00000 -0.00260 -0.00319 1.80948 A2 2.09214 0.00007 0.00000 -0.00023 -0.00025 2.09189 A3 2.07438 0.00016 0.00000 0.00058 0.00072 2.07510 A4 1.79538 -0.00019 0.00000 -0.00384 -0.00363 1.79176 A5 1.54880 0.00040 0.00000 0.00885 0.00912 1.55792 A6 1.99929 -0.00013 0.00000 -0.00125 -0.00129 1.99800 A7 2.50508 -0.00035 0.00000 -0.02072 -0.02379 2.48130 A8 2.05109 -0.00032 0.00000 -0.00356 -0.00321 2.04788 A9 2.12801 0.00061 0.00000 0.00468 0.00507 2.13309 A10 0.64837 -0.00012 0.00000 -0.06302 -0.06415 0.58422 A11 1.42740 -0.00019 0.00000 0.05350 0.05456 1.48196 A12 2.05322 -0.00033 0.00000 -0.00280 -0.00327 2.04995 A13 2.23013 0.00020 0.00000 -0.07172 -0.07190 2.15823 A14 2.04103 0.00017 0.00000 0.00408 0.00414 2.04517 A15 2.13638 0.00041 0.00000 0.00029 0.00088 2.13726 A16 0.67819 -0.00006 0.00000 -0.00571 -0.00277 0.67542 A17 1.53348 -0.00046 0.00000 0.04499 0.04493 1.57841 A18 2.05638 -0.00056 0.00000 -0.00492 -0.00565 2.05073 A19 1.79646 0.00016 0.00000 0.00435 0.00428 1.80074 A20 1.77738 -0.00016 0.00000 0.00243 0.00226 1.77964 A21 1.57324 -0.00004 0.00000 -0.00065 -0.00043 1.57281 A22 2.09540 -0.00003 0.00000 -0.00234 -0.00222 2.09318 A23 2.07588 0.00005 0.00000 0.00015 0.00004 2.07591 A24 2.00051 0.00000 0.00000 -0.00090 -0.00091 1.99959 A25 1.61524 -0.00030 0.00000 -0.01814 -0.01782 1.59742 A26 1.57889 0.00047 0.00000 0.02698 0.02739 1.60628 A27 1.51044 -0.00013 0.00000 -0.00725 -0.00797 1.50247 A28 2.27018 -0.00055 0.00000 -0.00123 -0.00138 2.26880 A29 2.12872 -0.00015 0.00000 0.00096 0.00092 2.12963 A30 1.88428 0.00070 0.00000 0.00027 0.00046 1.88474 A31 1.74168 0.00018 0.00000 -0.03530 -0.03530 1.70638 A32 1.83928 -0.00006 0.00000 0.03086 0.03039 1.86968 A33 1.04502 -0.00022 0.00000 -0.00346 -0.00273 1.04229 A34 2.26835 -0.00029 0.00000 -0.00122 -0.00098 2.26738 A35 1.88780 0.00026 0.00000 -0.00026 -0.00042 1.88738 A36 2.12688 0.00003 0.00000 0.00159 0.00149 2.12836 A37 2.08997 -0.00004 0.00000 -0.00234 -0.00222 2.08775 A38 2.07970 0.00008 0.00000 -0.00074 -0.00075 2.07895 A39 1.80898 -0.00063 0.00000 0.00085 0.00032 1.80931 A40 1.99746 -0.00002 0.00000 0.00220 0.00215 1.99960 A41 1.78689 0.00035 0.00000 0.00086 0.00093 1.78782 A42 1.55963 0.00029 0.00000 0.00036 0.00071 1.56034 A43 1.80863 0.00002 0.00000 -0.00299 -0.00283 1.80581 A44 2.10541 0.00004 0.00000 -0.00184 -0.00191 2.10350 A45 2.06811 -0.00012 0.00000 -0.00003 -0.00001 2.06810 A46 1.77756 -0.00008 0.00000 -0.00026 -0.00025 1.77730 A47 1.56526 0.00020 0.00000 0.00589 0.00575 1.57100 A48 1.99469 0.00001 0.00000 0.00093 0.00095 1.99563 A49 1.87838 0.00026 0.00000 0.00082 0.00066 1.87903 A50 2.26425 0.00003 0.00000 -0.00105 -0.00096 2.26329 A51 2.14054 -0.00028 0.00000 0.00022 0.00030 2.14084 A52 1.87706 0.00036 0.00000 0.00032 0.00031 1.87738 A53 2.26265 0.00030 0.00000 0.00170 0.00170 2.26434 A54 2.14345 -0.00065 0.00000 -0.00200 -0.00200 2.14145 A55 1.89680 -0.00156 0.00000 -0.00084 -0.00076 1.89604 D1 -1.07867 0.00020 0.00000 -0.09373 -0.09290 -1.17157 D2 -1.71006 0.00061 0.00000 0.01415 0.01346 -1.69661 D3 1.08618 0.00043 0.00000 0.00803 0.00816 1.09434 D4 0.91043 -0.00027 0.00000 -0.10064 -0.09996 0.81047 D5 0.27904 0.00014 0.00000 0.00724 0.00639 0.28543 D6 3.07528 -0.00004 0.00000 0.00113 0.00109 3.07637 D7 -2.75976 -0.00011 0.00000 -0.10287 -0.10205 -2.86181 D8 2.89204 0.00030 0.00000 0.00501 0.00430 2.89634 D9 -0.59490 0.00012 0.00000 -0.00110 -0.00100 -0.59590 D10 0.05819 -0.00016 0.00000 -0.00874 -0.00897 0.04922 D11 2.23936 -0.00019 0.00000 -0.00848 -0.00866 2.23070 D12 -2.03278 -0.00022 0.00000 -0.00931 -0.00947 -2.04224 D13 -2.13447 0.00002 0.00000 -0.00550 -0.00556 -2.14003 D14 0.04670 -0.00002 0.00000 -0.00524 -0.00525 0.04145 D15 2.05775 -0.00004 0.00000 -0.00607 -0.00606 2.05169 D16 2.14306 0.00007 0.00000 -0.00604 -0.00612 2.13694 D17 -1.95896 0.00004 0.00000 -0.00578 -0.00581 -1.96477 D18 0.05209 0.00001 0.00000 -0.00661 -0.00662 0.04547 D19 -2.00009 0.00044 0.00000 0.06079 0.06080 -1.93929 D20 0.27143 -0.00009 0.00000 0.06044 0.06015 0.33157 D21 2.15579 0.00058 0.00000 0.05914 0.05893 2.21473 D22 -0.95121 0.00004 0.00000 -0.04788 -0.04847 -0.99969 D23 1.32030 -0.00049 0.00000 -0.04823 -0.04912 1.27118 D24 -3.07852 0.00019 0.00000 -0.04953 -0.05034 -3.12885 D25 1.93188 -0.00007 0.00000 -0.01939 -0.01894 1.91294 D26 -2.07979 -0.00060 0.00000 -0.01974 -0.01959 -2.09939 D27 -0.19543 0.00007 0.00000 -0.02103 -0.02080 -0.21623 D28 -1.14386 0.00004 0.00000 0.00174 0.00135 -1.14250 D29 -3.11424 0.00011 0.00000 0.00524 0.00475 -3.10949 D30 0.55237 0.00025 0.00000 0.00695 0.00649 0.55887 D31 1.47683 -0.00016 0.00000 0.02952 0.02967 1.50650 D32 -0.49355 -0.00010 0.00000 0.03302 0.03306 -0.46049 D33 -3.11012 0.00005 0.00000 0.03474 0.03481 -3.07531 D34 1.65199 -0.00014 0.00000 -0.00453 -0.00394 1.64805 D35 -0.31840 -0.00008 0.00000 -0.00103 -0.00054 -0.31894 D36 -2.93497 0.00007 0.00000 0.00069 0.00120 -2.93376 D37 0.87244 -0.00007 0.00000 0.00613 0.00625 0.87868 D38 -1.08384 0.00003 0.00000 0.00110 0.00141 -1.08242 D39 2.57340 0.00000 0.00000 0.00796 0.00827 2.58166 D40 1.65197 -0.00005 0.00000 0.00568 0.00502 1.65698 D41 -0.30430 0.00005 0.00000 0.00064 0.00018 -0.30412 D42 -2.93026 0.00001 0.00000 0.00751 0.00704 -2.92322 D43 -1.14956 0.00001 0.00000 0.00844 0.00819 -1.14138 D44 -3.10583 0.00011 0.00000 0.00341 0.00335 -3.10248 D45 0.55140 0.00007 0.00000 0.01027 0.01021 0.56160 D46 -1.69470 -0.00001 0.00000 -0.02100 -0.02045 -1.71515 D47 0.68501 -0.00027 0.00000 -0.02627 -0.02612 0.65889 D48 2.74887 -0.00020 0.00000 -0.04020 -0.03979 2.70908 D49 3.06598 -0.00002 0.00000 -0.11537 -0.11533 2.95065 D50 -0.83749 -0.00028 0.00000 -0.12064 -0.12100 -0.95849 D51 1.22636 -0.00021 0.00000 -0.13457 -0.13467 1.09169 D52 0.58310 0.00023 0.00000 -0.02013 -0.02011 0.56299 D53 2.96281 -0.00003 0.00000 -0.02540 -0.02578 2.93703 D54 -1.25652 0.00004 0.00000 -0.03933 -0.03945 -1.29597 D55 3.07090 0.00022 0.00000 -0.00025 -0.00031 3.07059 D56 -0.59706 0.00026 0.00000 -0.00145 -0.00139 -0.59846 D57 1.09634 0.00026 0.00000 -0.00075 -0.00059 1.09575 D58 0.72136 0.00012 0.00000 0.05552 0.05538 0.77674 D59 -2.94661 0.00016 0.00000 0.05432 0.05430 -2.89231 D60 -1.25320 0.00016 0.00000 0.05501 0.05510 -1.19810 D61 0.27220 0.00014 0.00000 0.00087 0.00106 0.27326 D62 2.88742 0.00018 0.00000 -0.00032 -0.00002 2.88739 D63 -1.70237 0.00018 0.00000 0.00037 0.00078 -1.70158 D64 0.46035 -0.00016 0.00000 0.00598 0.00487 0.46522 D65 -1.62929 -0.00008 0.00000 -0.00102 -0.00167 -1.63096 D66 1.53118 -0.00034 0.00000 -0.00754 -0.00821 1.52296 D67 2.09607 -0.00019 0.00000 0.00493 0.00454 2.10061 D68 0.00643 -0.00011 0.00000 -0.00207 -0.00200 0.00443 D69 -3.11629 -0.00036 0.00000 -0.00859 -0.00854 -3.12483 D70 -1.04962 -0.00017 0.00000 0.00485 0.00438 -1.04524 D71 -3.13925 -0.00008 0.00000 -0.00214 -0.00216 -3.14142 D72 0.02121 -0.00034 0.00000 -0.00866 -0.00870 0.01250 D73 -1.58932 -0.00010 0.00000 -0.01579 -0.01592 -1.60523 D74 1.54538 -0.00027 0.00000 -0.01661 -0.01672 1.52865 D75 3.10831 0.00033 0.00000 0.01018 0.01016 3.11848 D76 -0.04017 0.00016 0.00000 0.00936 0.00936 -0.03082 D77 -0.02959 0.00031 0.00000 0.01025 0.01032 -0.01927 D78 3.10511 0.00015 0.00000 0.00944 0.00951 3.11462 D79 1.58136 0.00024 0.00000 -0.03904 -0.03888 1.54248 D80 -1.55215 -0.00006 0.00000 -0.04079 -0.04067 -1.59282 D81 -0.00599 0.00024 0.00000 0.00424 0.00425 -0.00173 D82 -3.13950 -0.00006 0.00000 0.00249 0.00247 -3.13703 D83 -3.13055 0.00002 0.00000 -0.00160 -0.00163 -3.13218 D84 0.01912 -0.00029 0.00000 -0.00336 -0.00341 0.01571 D85 0.06201 -0.00031 0.00000 -0.00909 -0.00910 0.05291 D86 2.25957 -0.00030 0.00000 -0.01257 -0.01256 2.24701 D87 -2.02036 -0.00024 0.00000 -0.01029 -0.01029 -2.03065 D88 -2.12265 -0.00015 0.00000 -0.00723 -0.00718 -2.12983 D89 0.07491 -0.00013 0.00000 -0.01070 -0.01064 0.06427 D90 2.07817 -0.00008 0.00000 -0.00842 -0.00837 2.06979 D91 2.15490 -0.00023 0.00000 -0.00965 -0.00963 2.14526 D92 -1.93072 -0.00021 0.00000 -0.01313 -0.01310 -1.94383 D93 0.07253 -0.00016 0.00000 -0.01085 -0.01083 0.06170 D94 0.02554 -0.00019 0.00000 -0.00749 -0.00754 0.01800 D95 -3.10976 -0.00005 0.00000 -0.00674 -0.00680 -3.11655 D96 -0.01300 -0.00003 0.00000 0.00237 0.00240 -0.01060 D97 3.12119 0.00025 0.00000 0.00399 0.00405 3.12524 Item Value Threshold Converged? Maximum Force 0.006336 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.257948 0.001800 NO RMS Displacement 0.055114 0.001200 NO Predicted change in Energy=-2.286217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874395 -1.380383 0.463722 2 6 0 -0.506005 -1.453342 0.215341 3 6 0 -0.955229 1.341825 0.729273 4 6 0 -2.214482 0.777375 0.912365 5 1 0 -2.581233 -1.570922 -0.339960 6 1 0 -2.242021 -1.630003 1.455112 7 1 0 -3.023972 1.024510 0.230321 8 1 0 -2.534143 0.520039 1.918567 9 6 0 2.327586 -0.273033 -2.411269 10 1 0 2.478401 -1.290311 -2.750031 11 6 0 1.537036 0.690883 -2.904118 12 1 0 0.865397 0.671785 -3.751820 13 1 0 -0.742629 1.779732 -0.246925 14 1 0 -0.183961 -1.430432 -0.827248 15 6 0 0.131249 1.027112 1.543911 16 1 0 1.109285 1.443787 1.319376 17 1 0 -0.040047 0.818302 2.596256 18 6 0 0.442982 -1.144535 1.187736 19 1 0 1.503930 -1.182164 0.955177 20 1 0 0.204951 -1.349533 2.227914 21 6 0 3.047051 0.281168 -1.229565 22 6 0 1.724092 1.913560 -2.074162 23 8 0 2.655174 1.609810 -1.081031 24 8 0 3.825183 -0.250341 -0.488964 25 8 0 1.207573 2.990279 -2.169468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392662 0.000000 3 C 2.885447 2.877306 0.000000 4 C 2.229991 2.894967 1.392065 0.000000 5 H 1.087119 2.151454 3.503034 2.686507 0.000000 6 H 1.086422 2.140559 3.318801 2.467955 1.827796 7 H 2.675727 3.532723 2.151590 1.086983 2.693976 8 H 2.482629 3.302810 2.140729 1.086669 3.078194 9 C 5.210416 4.039981 4.821582 5.725407 5.483734 10 H 5.411391 4.210307 5.551893 6.301715 5.611335 11 C 5.222102 4.301481 4.453835 5.352281 5.352645 12 H 5.430345 4.704814 4.883014 5.590297 5.343200 13 H 3.431070 3.274515 1.090836 2.124858 3.823088 14 H 2.127598 1.091434 3.271548 3.467518 2.450326 15 C 3.314431 2.885107 1.393956 2.442064 4.201941 16 H 4.196478 3.495913 2.149613 3.414263 5.045967 17 H 3.570260 3.323588 2.144122 2.750515 4.559318 18 C 2.439274 1.393374 2.889147 3.291152 3.414899 19 H 3.419635 2.158873 3.531150 4.203358 4.303146 20 H 2.727088 2.136980 3.291710 3.479664 3.795498 21 C 5.463387 4.209570 4.580424 5.702439 5.991595 22 C 5.499094 4.642326 3.919808 5.071748 5.803869 23 O 5.643095 4.588740 4.047719 5.327300 6.171402 24 O 5.888106 4.549994 5.183767 6.284702 6.542805 25 O 5.961116 5.326296 3.974646 5.109315 6.205377 6 7 8 9 10 6 H 0.000000 7 H 3.026218 0.000000 8 H 2.218739 1.828824 0.000000 9 C 6.137717 6.107437 6.558418 0.000000 10 H 6.330956 6.672106 7.085109 1.082755 0.000000 11 C 6.218574 5.544259 6.313634 1.340524 2.198872 12 H 6.485863 5.577549 6.613107 2.197215 2.730418 13 H 4.095290 2.450030 3.079887 4.280707 5.105462 14 H 3.079709 3.900110 4.106969 3.186936 3.287081 15 C 3.563784 3.417740 2.738942 4.707199 5.414565 16 H 4.549490 4.294839 3.806167 4.283625 5.090171 17 H 3.484982 3.813657 2.601680 5.645529 6.274680 18 C 2.741607 4.200139 3.488293 4.155008 4.435109 19 H 3.805607 5.088883 4.486831 3.583000 3.832735 20 H 2.581387 4.477991 3.330710 5.214063 5.472844 21 C 6.231721 6.288175 6.412294 1.490367 2.259363 22 C 6.382998 5.352118 6.001363 2.293259 3.360144 23 O 6.396165 5.857894 6.092143 2.328508 3.350748 24 O 6.518732 7.003823 6.843297 2.436918 2.829802 25 O 6.810601 5.246828 6.067500 3.458628 4.502834 11 12 13 14 15 11 C 0.000000 12 H 1.081694 0.000000 13 H 3.666489 4.012180 0.000000 14 H 3.431501 3.751478 3.309689 0.000000 15 C 4.676991 5.358171 2.130069 3.429472 0.000000 16 H 4.311349 5.135415 2.448620 3.813347 1.086548 17 H 5.723420 6.413997 3.082474 4.098523 1.086450 18 C 4.616166 5.279836 3.466304 2.129544 2.222631 19 H 4.289937 5.099085 3.907033 2.467317 2.666789 20 H 5.681153 6.346584 4.100614 3.080878 2.474214 21 C 2.291754 3.357672 4.192011 3.678433 4.092738 22 C 1.489549 2.256967 3.072690 4.046943 4.051344 23 O 2.327726 3.349076 3.502810 4.167514 3.687825 24 O 3.457526 4.500764 5.004467 4.192885 4.405635 25 O 2.436284 2.827780 2.994141 4.824999 4.336090 16 17 18 19 20 16 H 0.000000 17 H 1.828282 0.000000 18 C 2.675948 2.463732 0.000000 19 H 2.680299 3.013116 1.086790 0.000000 20 H 3.073418 2.212512 1.086578 1.826258 0.000000 21 C 3.406424 4.945259 3.828466 3.048878 4.763495 22 C 3.480628 5.111221 4.651147 4.336920 5.609227 23 O 2.859946 4.627433 4.198514 3.642338 5.070545 24 O 3.676448 5.059702 3.879458 2.888261 4.657868 25 O 3.817503 5.383879 5.380716 5.221160 6.259088 21 22 23 24 25 21 C 0.000000 22 C 2.264568 0.000000 23 O 1.393169 1.394807 0.000000 24 O 1.198533 3.407331 2.275879 0.000000 25 O 3.406814 1.197998 2.277266 4.491948 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.125612 -0.541667 -1.210403 2 6 0 -1.933019 -1.178262 -0.875773 3 6 0 -1.856012 1.257012 0.654717 4 6 0 -3.090366 1.321546 0.014364 5 1 0 -3.271865 -0.161509 -2.218331 6 1 0 -4.039755 -0.840002 -0.704782 7 1 0 -3.273185 2.087361 -0.735061 8 1 0 -3.977372 0.990384 0.547656 9 6 0 2.077389 -0.819513 -1.206477 10 1 0 2.125492 -1.660160 -1.887180 11 6 0 1.986701 0.493025 -1.463424 12 1 0 1.937106 1.012977 -2.410659 13 1 0 -1.023271 1.782833 0.185700 14 1 0 -1.083890 -1.036595 -1.546696 15 6 0 -1.549104 0.269879 1.589859 16 1 0 -0.549309 0.222974 2.012703 17 1 0 -2.333712 -0.101790 2.243024 18 6 0 -1.662552 -1.616006 0.419109 19 1 0 -0.710350 -2.083119 0.656235 20 1 0 -2.491486 -1.950058 1.037113 21 6 0 2.112795 -0.997538 0.272795 22 6 0 1.977250 1.220445 -0.163606 23 8 0 2.064183 0.268520 0.852153 24 8 0 2.164630 -2.004088 0.921372 25 8 0 1.904533 2.395964 0.055639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0627420 0.4960718 0.4324037 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.4910914900 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.008419 0.006842 0.003949 Ang= -1.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834150476 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122428 0.000173119 0.000235572 2 6 -0.000086502 -0.000711679 0.000670533 3 6 -0.000562182 -0.000400117 0.000212157 4 6 0.000283407 0.000159331 -0.000188995 5 1 0.000021807 0.000106013 0.000040333 6 1 -0.000060697 0.000057133 -0.000087947 7 1 0.000069977 -0.000187405 -0.000079490 8 1 -0.000114474 -0.000000595 -0.000048369 9 6 -0.002482915 0.003789556 -0.002183337 10 1 -0.000652535 0.000273378 0.000304638 11 6 0.003945164 -0.003604783 0.000915158 12 1 -0.000262427 -0.000289353 -0.000213946 13 1 0.000243816 -0.000110876 -0.000068770 14 1 -0.000155279 0.000671373 -0.000050044 15 6 0.000359482 -0.000499583 -0.000024869 16 1 0.000009362 0.000212858 0.000199615 17 1 -0.000191223 -0.000112161 -0.000109611 18 6 -0.000158931 0.000707565 -0.000039613 19 1 -0.000061835 0.000005617 -0.000174489 20 1 0.000250442 -0.000085947 0.000015518 21 6 0.000164690 -0.000340295 0.000078768 22 6 -0.000547681 -0.000298022 0.000620194 23 8 -0.000046372 0.000298905 0.000232949 24 8 -0.000143516 0.000326515 -0.000246209 25 8 0.000300850 -0.000140549 -0.000009746 ------------------------------------------------------------------- Cartesian Forces: Max 0.003945164 RMS 0.000897220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004810856 RMS 0.000409044 Search for a saddle point. Step number 130 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 126 127 128 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01401 0.00025 0.00151 0.00512 0.00745 Eigenvalues --- 0.00908 0.01129 0.01338 0.01490 0.01739 Eigenvalues --- 0.01979 0.02661 0.02806 0.03184 0.03332 Eigenvalues --- 0.03894 0.04073 0.04218 0.04508 0.04555 Eigenvalues --- 0.05083 0.05159 0.05346 0.05408 0.05657 Eigenvalues --- 0.05824 0.05977 0.06268 0.06684 0.06918 Eigenvalues --- 0.07051 0.07302 0.07871 0.09395 0.10081 Eigenvalues --- 0.10285 0.10735 0.10811 0.13744 0.14196 Eigenvalues --- 0.15870 0.17156 0.17891 0.19769 0.21686 Eigenvalues --- 0.23924 0.27874 0.28049 0.28181 0.28262 Eigenvalues --- 0.28574 0.28874 0.29078 0.29216 0.29240 Eigenvalues --- 0.29366 0.29371 0.29661 0.30097 0.31799 Eigenvalues --- 0.32416 0.36112 0.38343 0.42428 0.42778 Eigenvalues --- 0.43913 0.71712 0.80702 4.51082 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.41654 -0.25847 0.19662 0.19516 0.19411 D19 D45 D39 D36 D4 1 0.19246 -0.18315 -0.17384 0.16530 -0.14180 RFO step: Lambda0=3.077795469D-08 Lambda=-6.47321147D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02104459 RMS(Int)= 0.00021569 Iteration 2 RMS(Cart)= 0.00025948 RMS(Int)= 0.00009476 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 0.00000 0.00000 -0.00005 -0.00005 2.63170 R2 4.21407 -0.00060 0.00000 -0.01414 -0.01408 4.20000 R3 2.05436 -0.00006 0.00000 0.00006 0.00006 2.05442 R4 2.05304 -0.00007 0.00000 -0.00003 -0.00003 2.05301 R5 7.63446 0.00030 0.00000 -0.07422 -0.07413 7.56033 R6 2.06251 0.00002 0.00000 0.00014 0.00014 2.06265 R7 2.63309 -0.00006 0.00000 0.00102 0.00106 2.63416 R8 2.63062 -0.00031 0.00000 0.00006 0.00009 2.63071 R9 8.41653 0.00027 0.00000 0.05671 0.05658 8.47310 R10 2.06138 0.00006 0.00000 0.00028 0.00028 2.06166 R11 2.63420 0.00014 0.00000 0.00059 0.00056 2.63476 R12 2.05410 -0.00005 0.00000 0.00006 0.00006 2.05416 R13 2.05351 -0.00001 0.00000 0.00002 0.00002 2.05353 R14 2.04611 -0.00044 0.00000 0.00023 0.00023 2.04634 R15 2.53322 -0.00481 0.00000 -0.00117 -0.00120 2.53203 R16 2.81638 0.00023 0.00000 -0.00012 -0.00014 2.81624 R17 2.04411 0.00034 0.00000 -0.00064 -0.00064 2.04346 R18 2.81484 0.00035 0.00000 0.00039 0.00039 2.81523 R19 2.05328 0.00005 0.00000 0.00036 0.00036 2.05364 R20 2.05309 -0.00005 0.00000 0.00005 0.00005 2.05314 R21 4.20016 -0.00046 0.00000 -0.01678 -0.01675 4.18341 R22 2.05373 -0.00002 0.00000 0.00009 0.00009 2.05383 R23 2.05334 -0.00003 0.00000 0.00024 0.00024 2.05358 R24 2.63271 -0.00041 0.00000 0.00060 0.00062 2.63333 R25 2.26490 -0.00039 0.00000 0.00004 0.00004 2.26494 R26 2.63580 -0.00054 0.00000 -0.00006 -0.00004 2.63577 R27 2.26389 -0.00025 0.00000 0.00001 0.00001 2.26390 A1 1.80948 -0.00020 0.00000 -0.00050 -0.00049 1.80898 A2 2.09189 -0.00002 0.00000 -0.00130 -0.00132 2.09057 A3 2.07510 0.00014 0.00000 0.00076 0.00077 2.07587 A4 1.79176 -0.00008 0.00000 -0.00085 -0.00080 1.79096 A5 1.55792 0.00018 0.00000 0.00487 0.00482 1.56274 A6 1.99800 -0.00005 0.00000 -0.00106 -0.00106 1.99694 A7 2.48130 -0.00015 0.00000 -0.00443 -0.00495 2.47635 A8 2.04788 -0.00020 0.00000 -0.00251 -0.00219 2.04569 A9 2.13309 0.00026 0.00000 0.00140 0.00130 2.13439 A10 0.58422 0.00001 0.00000 -0.02350 -0.02360 0.56062 A11 1.48196 -0.00012 0.00000 0.01727 0.01753 1.49949 A12 2.04995 -0.00010 0.00000 -0.00143 -0.00162 2.04833 A13 2.15823 0.00013 0.00000 -0.02689 -0.02692 2.13130 A14 2.04517 0.00002 0.00000 -0.00043 -0.00026 2.04491 A15 2.13726 0.00024 0.00000 0.00049 0.00045 2.13771 A16 0.67542 0.00000 0.00000 0.00412 0.00441 0.67983 A17 1.57841 -0.00028 0.00000 0.01198 0.01199 1.59039 A18 2.05073 -0.00026 0.00000 -0.00145 -0.00160 2.04912 A19 1.80074 0.00002 0.00000 0.00196 0.00201 1.80275 A20 1.77964 -0.00017 0.00000 0.00095 0.00094 1.78058 A21 1.57281 0.00005 0.00000 0.00116 0.00113 1.57393 A22 2.09318 0.00006 0.00000 -0.00088 -0.00087 2.09231 A23 2.07591 0.00002 0.00000 -0.00008 -0.00010 2.07581 A24 1.99959 -0.00003 0.00000 -0.00110 -0.00110 1.99849 A25 1.59742 -0.00018 0.00000 -0.00667 -0.00663 1.59079 A26 1.60628 0.00033 0.00000 0.00844 0.00855 1.61483 A27 1.50247 -0.00019 0.00000 -0.00203 -0.00216 1.50031 A28 2.26880 -0.00036 0.00000 -0.00129 -0.00134 2.26746 A29 2.12963 -0.00017 0.00000 0.00063 0.00063 2.13027 A30 1.88474 0.00054 0.00000 0.00066 0.00071 1.88545 A31 1.70638 0.00012 0.00000 -0.01341 -0.01343 1.69295 A32 1.86968 0.00001 0.00000 0.00920 0.00913 1.87880 A33 1.04229 -0.00027 0.00000 0.00011 0.00023 1.04252 A34 2.26738 -0.00022 0.00000 -0.00043 -0.00040 2.26698 A35 1.88738 0.00028 0.00000 -0.00015 -0.00018 1.88720 A36 2.12836 -0.00005 0.00000 0.00064 0.00062 2.12898 A37 2.08775 -0.00006 0.00000 -0.00145 -0.00143 2.08632 A38 2.07895 0.00005 0.00000 -0.00097 -0.00099 2.07796 A39 1.80931 -0.00022 0.00000 0.00114 0.00112 1.81043 A40 1.99960 0.00000 0.00000 -0.00046 -0.00047 1.99913 A41 1.78782 0.00013 0.00000 0.00124 0.00126 1.78909 A42 1.56034 0.00012 0.00000 0.00347 0.00347 1.56381 A43 1.80581 -0.00004 0.00000 0.00122 0.00130 1.80711 A44 2.10350 0.00001 0.00000 -0.00144 -0.00147 2.10203 A45 2.06810 -0.00001 0.00000 -0.00039 -0.00039 2.06771 A46 1.77730 -0.00005 0.00000 0.00041 0.00044 1.77774 A47 1.57100 0.00015 0.00000 0.00525 0.00515 1.57615 A48 1.99563 -0.00003 0.00000 -0.00152 -0.00152 1.99412 A49 1.87903 0.00007 0.00000 -0.00034 -0.00038 1.87865 A50 2.26329 0.00011 0.00000 0.00031 0.00033 2.26362 A51 2.14084 -0.00018 0.00000 0.00003 0.00005 2.14089 A52 1.87738 0.00021 0.00000 0.00007 0.00006 1.87744 A53 2.26434 0.00002 0.00000 -0.00022 -0.00022 2.26412 A54 2.14145 -0.00023 0.00000 0.00015 0.00016 2.14160 A55 1.89604 -0.00110 0.00000 -0.00016 -0.00015 1.89589 D1 -1.17157 0.00018 0.00000 -0.03806 -0.03799 -1.20956 D2 -1.69661 0.00032 0.00000 0.00833 0.00809 -1.68851 D3 1.09434 0.00015 0.00000 -0.00022 -0.00028 1.09406 D4 0.81047 -0.00009 0.00000 -0.04016 -0.04004 0.77043 D5 0.28543 0.00006 0.00000 0.00623 0.00605 0.29148 D6 3.07637 -0.00011 0.00000 -0.00233 -0.00233 3.07405 D7 -2.86181 0.00004 0.00000 -0.04378 -0.04365 -2.90546 D8 2.89634 0.00018 0.00000 0.00262 0.00244 2.89878 D9 -0.59590 0.00001 0.00000 -0.00594 -0.00594 -0.60184 D10 0.04922 -0.00014 0.00000 -0.00396 -0.00399 0.04523 D11 2.23070 -0.00014 0.00000 -0.00370 -0.00370 2.22700 D12 -2.04224 -0.00018 0.00000 -0.00446 -0.00447 -2.04671 D13 -2.14003 0.00001 0.00000 -0.00190 -0.00193 -2.14196 D14 0.04145 0.00001 0.00000 -0.00163 -0.00164 0.03981 D15 2.05169 -0.00003 0.00000 -0.00239 -0.00240 2.04929 D16 2.13694 0.00003 0.00000 -0.00191 -0.00193 2.13500 D17 -1.96477 0.00003 0.00000 -0.00164 -0.00164 -1.96641 D18 0.04547 -0.00001 0.00000 -0.00241 -0.00241 0.04306 D19 -1.93929 0.00022 0.00000 0.02365 0.02372 -1.91557 D20 0.33157 -0.00014 0.00000 0.02245 0.02245 0.35402 D21 2.21473 0.00038 0.00000 0.02257 0.02260 2.23733 D22 -0.99969 0.00000 0.00000 -0.03551 -0.03577 -1.03545 D23 1.27118 -0.00035 0.00000 -0.03671 -0.03704 1.23414 D24 -3.12885 0.00016 0.00000 -0.03659 -0.03688 3.11745 D25 1.91294 0.00011 0.00000 -0.00558 -0.00545 1.90749 D26 -2.09939 -0.00025 0.00000 -0.00679 -0.00672 -2.10611 D27 -0.21623 0.00027 0.00000 -0.00666 -0.00656 -0.22280 D28 -1.14250 -0.00001 0.00000 0.00331 0.00334 -1.13916 D29 -3.10949 0.00007 0.00000 0.00263 0.00257 -3.10692 D30 0.55887 0.00013 0.00000 0.01009 0.01005 0.56892 D31 1.50650 -0.00014 0.00000 0.01801 0.01797 1.52447 D32 -0.46049 -0.00005 0.00000 0.01733 0.01720 -0.44328 D33 -3.07531 0.00001 0.00000 0.02479 0.02468 -3.05063 D34 1.64805 -0.00021 0.00000 -0.00546 -0.00515 1.64290 D35 -0.31894 -0.00012 0.00000 -0.00614 -0.00592 -0.32486 D36 -2.93376 -0.00006 0.00000 0.00132 0.00157 -2.93220 D37 0.87868 -0.00012 0.00000 -0.00342 -0.00331 0.87537 D38 -1.08242 0.00004 0.00000 -0.00558 -0.00551 -1.08793 D39 2.58166 -0.00004 0.00000 -0.00092 -0.00083 2.58084 D40 1.65698 -0.00010 0.00000 -0.00015 -0.00020 1.65678 D41 -0.30412 0.00007 0.00000 -0.00232 -0.00239 -0.30652 D42 -2.92322 -0.00002 0.00000 0.00235 0.00229 -2.92093 D43 -1.14138 -0.00007 0.00000 0.00476 0.00478 -1.13660 D44 -3.10248 0.00010 0.00000 0.00259 0.00258 -3.09990 D45 0.56160 0.00002 0.00000 0.00726 0.00726 0.56887 D46 -1.71515 -0.00002 0.00000 -0.00417 -0.00415 -1.71930 D47 0.65889 -0.00020 0.00000 -0.00777 -0.00780 0.65109 D48 2.70908 -0.00028 0.00000 -0.01161 -0.01160 2.69748 D49 2.95065 0.00010 0.00000 -0.03871 -0.03864 2.91201 D50 -0.95849 -0.00009 0.00000 -0.04231 -0.04229 -1.00079 D51 1.09169 -0.00017 0.00000 -0.04615 -0.04608 1.04561 D52 0.56299 0.00013 0.00000 -0.00852 -0.00854 0.55445 D53 2.93703 -0.00005 0.00000 -0.01213 -0.01220 2.92483 D54 -1.29597 -0.00013 0.00000 -0.01596 -0.01599 -1.31196 D55 3.07059 0.00013 0.00000 0.00039 0.00037 3.07095 D56 -0.59846 0.00013 0.00000 -0.00576 -0.00577 -0.60423 D57 1.09575 0.00015 0.00000 -0.00127 -0.00130 1.09445 D58 0.77674 0.00006 0.00000 0.02525 0.02527 0.80201 D59 -2.89231 0.00006 0.00000 0.01910 0.01913 -2.87317 D60 -1.19810 0.00008 0.00000 0.02359 0.02360 -1.17450 D61 0.27326 0.00011 0.00000 0.00512 0.00510 0.27836 D62 2.88739 0.00011 0.00000 -0.00102 -0.00103 2.88636 D63 -1.70158 0.00013 0.00000 0.00347 0.00344 -1.69815 D64 0.46522 -0.00005 0.00000 0.00065 0.00047 0.46568 D65 -1.63096 -0.00006 0.00000 0.00158 0.00147 -1.62949 D66 1.52296 -0.00030 0.00000 -0.00324 -0.00336 1.51961 D67 2.10061 -0.00004 0.00000 -0.00107 -0.00113 2.09948 D68 0.00443 -0.00004 0.00000 -0.00014 -0.00012 0.00431 D69 -3.12483 -0.00029 0.00000 -0.00496 -0.00495 -3.12978 D70 -1.04524 0.00003 0.00000 0.00005 -0.00004 -1.04528 D71 -3.14142 0.00003 0.00000 0.00097 0.00097 -3.14045 D72 0.01250 -0.00022 0.00000 -0.00385 -0.00386 0.00864 D73 -1.60523 -0.00008 0.00000 -0.00399 -0.00404 -1.60927 D74 1.52865 -0.00013 0.00000 -0.00392 -0.00396 1.52469 D75 3.11848 0.00024 0.00000 0.00521 0.00520 3.12368 D76 -0.03082 0.00019 0.00000 0.00527 0.00528 -0.02554 D77 -0.01927 0.00018 0.00000 0.00420 0.00422 -0.01504 D78 3.11462 0.00013 0.00000 0.00427 0.00430 3.11892 D79 1.54248 0.00008 0.00000 -0.01381 -0.01378 1.52869 D80 -1.59282 -0.00008 0.00000 -0.01365 -0.01363 -1.60646 D81 -0.00173 0.00019 0.00000 0.00226 0.00227 0.00053 D82 -3.13703 0.00003 0.00000 0.00241 0.00242 -3.13462 D83 -3.13218 -0.00003 0.00000 -0.00209 -0.00210 -3.13428 D84 0.01571 -0.00019 0.00000 -0.00194 -0.00195 0.01376 D85 0.05291 -0.00017 0.00000 -0.00417 -0.00415 0.04876 D86 2.24701 -0.00020 0.00000 -0.00507 -0.00504 2.24197 D87 -2.03065 -0.00020 0.00000 -0.00537 -0.00535 -2.03601 D88 -2.12983 -0.00007 0.00000 -0.00361 -0.00361 -2.13344 D89 0.06427 -0.00010 0.00000 -0.00451 -0.00450 0.05977 D90 2.06979 -0.00010 0.00000 -0.00482 -0.00482 2.06498 D91 2.14526 -0.00011 0.00000 -0.00408 -0.00408 2.14118 D92 -1.94383 -0.00014 0.00000 -0.00498 -0.00497 -1.94879 D93 0.06170 -0.00014 0.00000 -0.00528 -0.00528 0.05642 D94 0.01800 -0.00008 0.00000 -0.00273 -0.00275 0.01525 D95 -3.11655 -0.00004 0.00000 -0.00280 -0.00282 -3.11937 D96 -0.01060 -0.00007 0.00000 0.00045 0.00046 -0.01014 D97 3.12524 0.00008 0.00000 0.00031 0.00032 3.12556 Item Value Threshold Converged? Maximum Force 0.004811 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.098530 0.001800 NO RMS Displacement 0.021128 0.001200 NO Predicted change in Energy=-3.388234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.858856 -1.370214 0.442932 2 6 0 -0.487720 -1.433173 0.207430 3 6 0 -0.953754 1.346938 0.756048 4 6 0 -2.212216 0.772984 0.913604 5 1 0 -2.555549 -1.552429 -0.371509 6 1 0 -2.236372 -1.639163 1.425494 7 1 0 -3.013424 1.027015 0.224302 8 1 0 -2.545390 0.502347 1.911916 9 6 0 2.312283 -0.287231 -2.410359 10 1 0 2.455892 -1.309519 -2.737352 11 6 0 1.529546 0.675374 -2.916342 12 1 0 0.859724 0.649946 -3.764880 13 1 0 -0.730107 1.799123 -0.211299 14 1 0 -0.157204 -1.387451 -0.831830 15 6 0 0.124976 1.023418 1.578011 16 1 0 1.102797 1.450298 1.371515 17 1 0 -0.058008 0.800422 2.625494 18 6 0 0.451621 -1.131871 1.192273 19 1 0 1.514375 -1.159757 0.966452 20 1 0 0.208921 -1.359772 2.226725 21 6 0 3.032636 0.275266 -1.233220 22 6 0 1.718362 1.904971 -2.096701 23 8 0 2.644806 1.606814 -1.097582 24 8 0 3.808423 -0.251760 -0.486938 25 8 0 1.206013 2.982591 -2.203674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392638 0.000000 3 C 2.881001 2.871791 0.000000 4 C 2.222542 2.887853 1.392111 0.000000 5 H 1.087151 2.150653 3.499066 2.678981 0.000000 6 H 1.086406 2.141003 3.318142 2.465982 1.827188 7 H 2.669744 3.525902 2.151126 1.087015 2.686666 8 H 2.477040 3.299320 2.140717 1.086682 3.071846 9 C 5.168416 4.000752 4.833595 5.713482 5.427101 10 H 5.360498 4.165559 5.557543 6.281523 5.547139 11 C 5.191380 4.274726 4.483773 5.355259 5.303516 12 H 5.401612 4.683400 4.920700 5.598229 5.294290 13 H 3.427359 3.268305 1.090986 2.124857 3.819791 14 H 2.126249 1.091509 3.260787 3.455010 2.447687 15 C 3.309603 2.879015 1.394255 2.442667 4.197718 16 H 4.193918 3.492741 2.149160 3.414345 5.043610 17 H 3.566271 3.319734 2.143798 2.751715 4.555837 18 C 2.440620 1.393937 2.882684 3.286664 3.415458 19 H 3.420096 2.158531 3.524125 4.198305 4.302164 20 H 2.730884 2.137346 3.292565 3.483510 3.798715 21 C 5.426213 4.169789 4.582245 5.689029 5.942291 22 C 5.474767 4.617253 3.948390 5.078659 5.761616 23 O 5.614165 4.556017 4.056244 5.322669 6.127943 24 O 5.850953 4.509404 5.174860 6.265757 6.496553 25 O 5.945155 5.308590 4.012469 5.126800 6.170299 6 7 8 9 10 6 H 0.000000 7 H 3.025752 0.000000 8 H 2.217694 1.828216 0.000000 9 C 6.101783 6.085379 6.549998 0.000000 10 H 6.281345 6.644110 7.064798 1.082876 0.000000 11 C 6.196027 5.534065 6.320373 1.339890 2.197715 12 H 6.462647 5.572884 6.621374 2.196123 2.728198 13 H 4.095087 2.449375 3.079760 4.294749 5.118123 14 H 3.079255 3.886265 4.099135 3.130592 3.235020 15 C 3.562101 3.417908 2.741142 4.733836 5.431217 16 H 4.549476 4.294012 3.807875 4.334101 5.131300 17 H 3.483798 3.814649 2.604824 5.671074 6.287421 18 C 2.745368 4.195747 3.488643 4.141791 4.414817 19 H 3.809023 5.082688 4.487559 3.577821 3.824532 20 H 2.588337 4.482182 3.339584 5.203558 5.449170 21 C 6.204534 6.264530 6.407637 1.490291 2.259777 22 C 6.372336 5.343001 6.017969 2.292787 3.359662 23 O 6.381863 5.839444 6.100414 2.328382 3.351050 24 O 6.490133 6.977014 6.833309 2.437055 2.830646 25 O 6.810396 5.246236 6.096123 3.458076 4.502135 11 12 13 14 15 11 C 0.000000 12 H 1.081353 0.000000 13 H 3.699472 4.059077 0.000000 14 H 3.383129 3.713208 3.296593 0.000000 15 C 4.721563 5.406091 2.129440 3.420416 0.000000 16 H 4.378167 5.204057 2.446736 3.807250 1.086739 17 H 5.766100 6.457690 3.081642 4.092642 1.086477 18 C 4.616142 5.283444 3.457921 2.129080 2.213766 19 H 4.294650 5.107748 3.896122 2.465732 2.659077 20 H 5.686563 6.353096 4.099310 3.080514 2.471330 21 C 2.291783 3.357266 4.186250 3.619505 4.113057 22 C 1.489756 2.257248 3.092078 3.994708 4.101162 23 O 2.327933 3.349118 3.494640 4.109441 3.721383 24 O 3.457580 4.500311 4.988020 4.139437 4.411108 25 O 2.436354 2.828165 3.019721 4.778869 4.394103 16 17 18 19 20 16 H 0.000000 17 H 1.828188 0.000000 18 C 2.669036 2.459187 0.000000 19 H 2.673174 3.011165 1.086839 0.000000 20 H 3.070324 2.212850 1.086707 1.825514 0.000000 21 C 3.448133 4.971674 3.811126 3.033638 4.755831 22 C 3.551644 5.164751 4.652353 4.337865 5.623964 23 O 2.915258 4.670842 4.189736 3.632083 5.077911 24 O 3.697467 5.073816 3.855186 2.863469 4.641989 25 O 3.891087 5.447979 5.387983 5.225307 6.283211 21 22 23 24 25 21 C 0.000000 22 C 2.264697 0.000000 23 O 1.393496 1.394788 0.000000 24 O 1.198556 3.407518 2.276223 0.000000 25 O 3.407043 1.198003 2.277350 4.492298 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.089086 -0.520733 -1.242835 2 6 0 -1.902812 -1.158253 -0.888205 3 6 0 -1.873109 1.248187 0.678750 4 6 0 -3.088997 1.318787 0.004506 5 1 0 -3.210085 -0.125710 -2.248427 6 1 0 -4.015402 -0.831994 -0.768141 7 1 0 -3.252182 2.095763 -0.737977 8 1 0 -3.990275 0.980925 0.508910 9 6 0 2.070725 -0.816400 -1.204675 10 1 0 2.110109 -1.654523 -1.889233 11 6 0 1.996958 0.497374 -1.457387 12 1 0 1.956339 1.020460 -2.402931 13 1 0 -1.028655 1.781876 0.240204 14 1 0 -1.037321 -0.996926 -1.533410 15 6 0 -1.587782 0.246109 1.605236 16 1 0 -0.599629 0.197819 2.054927 17 1 0 -2.388283 -0.135942 2.232665 18 6 0 -1.660498 -1.613747 0.406734 19 1 0 -0.710859 -2.078704 0.658168 20 1 0 -2.501239 -1.968198 0.997033 21 6 0 2.098672 -1.000818 0.273897 22 6 0 1.986206 1.220102 -0.154728 23 8 0 2.057764 0.263694 0.857990 24 8 0 2.139901 -2.010232 0.918816 25 8 0 1.923064 2.395476 0.068251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0605301 0.4967857 0.4341208 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 756.7424334126 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003766 0.002946 0.000683 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834188607 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010195 -0.000114896 0.000124322 2 6 0.000055959 -0.000737913 0.000513847 3 6 -0.000548319 -0.000094876 -0.000054089 4 6 0.000210498 0.000417744 0.000027942 5 1 -0.000000846 0.000087217 0.000038061 6 1 -0.000013762 0.000096033 0.000017213 7 1 0.000067796 -0.000157853 -0.000095236 8 1 -0.000063670 -0.000013863 -0.000014872 9 6 -0.002077044 0.003081433 -0.002192985 10 1 -0.000484985 0.000374371 0.000319323 11 6 0.003584231 -0.003099300 0.001192320 12 1 -0.000381250 -0.000225491 -0.000425695 13 1 0.000199396 -0.000108081 -0.000040664 14 1 -0.000180111 0.000516611 0.000003221 15 6 0.000306574 -0.000410652 0.000037238 16 1 -0.000013367 0.000092032 0.000163863 17 1 -0.000154288 -0.000100202 -0.000061013 18 6 -0.000262638 0.000469761 0.000005044 19 1 -0.000090255 -0.000011774 -0.000186895 20 1 0.000174969 -0.000020312 -0.000003369 21 6 0.000050673 -0.000122354 0.000196811 22 6 -0.000506837 -0.000269560 0.000511922 23 8 0.000015549 0.000127554 0.000164389 24 8 -0.000185353 0.000363881 -0.000297471 25 8 0.000286885 -0.000139512 0.000056772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584231 RMS 0.000790669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004142816 RMS 0.000354744 Search for a saddle point. Step number 131 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 123 124 125 126 127 128 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01410 0.00103 0.00117 0.00352 0.00731 Eigenvalues --- 0.00903 0.01100 0.01344 0.01473 0.01721 Eigenvalues --- 0.01960 0.02638 0.02793 0.03179 0.03331 Eigenvalues --- 0.03893 0.04076 0.04210 0.04498 0.04551 Eigenvalues --- 0.05087 0.05157 0.05350 0.05414 0.05657 Eigenvalues --- 0.05807 0.05970 0.06271 0.06687 0.06923 Eigenvalues --- 0.07063 0.07315 0.07850 0.09401 0.10076 Eigenvalues --- 0.10290 0.10721 0.10796 0.13752 0.14190 Eigenvalues --- 0.15855 0.17209 0.17900 0.19783 0.21686 Eigenvalues --- 0.23917 0.27867 0.28052 0.28180 0.28262 Eigenvalues --- 0.28575 0.28880 0.29082 0.29240 0.29273 Eigenvalues --- 0.29367 0.29371 0.29801 0.30093 0.31803 Eigenvalues --- 0.32425 0.36122 0.38358 0.42429 0.42782 Eigenvalues --- 0.43915 0.71765 0.80702 4.50678 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.40876 -0.26490 0.20314 0.20076 0.19921 D19 D45 D39 D36 R9 1 0.19748 -0.17952 -0.17667 0.16341 0.16136 RFO step: Lambda0=8.571840575D-07 Lambda=-4.25926754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00945106 RMS(Int)= 0.00003474 Iteration 2 RMS(Cart)= 0.00003634 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63170 -0.00004 0.00000 0.00000 0.00000 2.63171 R2 4.20000 -0.00017 0.00000 -0.01171 -0.01173 4.18827 R3 2.05442 -0.00004 0.00000 -0.00003 -0.00003 2.05439 R4 2.05301 0.00000 0.00000 0.00030 0.00030 2.05331 R5 7.56033 0.00038 0.00000 0.00721 0.00721 7.56753 R6 2.06265 -0.00003 0.00000 0.00001 0.00001 2.06266 R7 2.63416 -0.00021 0.00000 -0.00021 -0.00021 2.63395 R8 2.63071 -0.00030 0.00000 0.00043 0.00042 2.63113 R9 8.47310 0.00022 0.00000 0.02891 0.02892 8.50202 R10 2.06166 0.00003 0.00000 0.00012 0.00012 2.06178 R11 2.63476 0.00019 0.00000 0.00048 0.00048 2.63524 R12 2.05416 -0.00003 0.00000 0.00010 0.00010 2.05426 R13 2.05353 0.00001 0.00000 0.00012 0.00012 2.05365 R14 2.04634 -0.00051 0.00000 -0.00151 -0.00151 2.04483 R15 2.53203 -0.00414 0.00000 -0.00116 -0.00115 2.53087 R16 2.81624 0.00024 0.00000 0.00034 0.00034 2.81658 R17 2.04346 0.00058 0.00000 0.00181 0.00181 2.04527 R18 2.81523 0.00029 0.00000 0.00037 0.00038 2.81561 R19 2.05364 -0.00001 0.00000 0.00010 0.00010 2.05374 R20 2.05314 -0.00001 0.00000 0.00011 0.00011 2.05325 R21 4.18341 -0.00033 0.00000 -0.00990 -0.00990 4.17352 R22 2.05383 -0.00005 0.00000 -0.00003 -0.00003 2.05379 R23 2.05358 -0.00004 0.00000 0.00001 0.00001 2.05359 R24 2.63333 -0.00053 0.00000 -0.00103 -0.00104 2.63228 R25 2.26494 -0.00046 0.00000 -0.00022 -0.00022 2.26473 R26 2.63577 -0.00053 0.00000 0.00003 0.00002 2.63579 R27 2.26390 -0.00025 0.00000 -0.00019 -0.00019 2.26371 A1 1.80898 -0.00015 0.00000 -0.00004 -0.00005 1.80893 A2 2.09057 0.00001 0.00000 0.00066 0.00066 2.09123 A3 2.07587 0.00008 0.00000 -0.00108 -0.00108 2.07479 A4 1.79096 -0.00010 0.00000 -0.00237 -0.00238 1.78858 A5 1.56274 0.00014 0.00000 0.00476 0.00477 1.56751 A6 1.99694 -0.00003 0.00000 -0.00073 -0.00073 1.99621 A7 2.47635 -0.00013 0.00000 0.01012 0.01013 2.48647 A8 2.04569 -0.00017 0.00000 -0.00102 -0.00099 2.04470 A9 2.13439 0.00013 0.00000 -0.00123 -0.00124 2.13314 A10 0.56062 0.00003 0.00000 0.00205 0.00222 0.56284 A11 1.49949 -0.00003 0.00000 -0.00575 -0.00575 1.49375 A12 2.04833 0.00001 0.00000 -0.00040 -0.00046 2.04787 A13 2.13130 0.00016 0.00000 -0.00149 -0.00149 2.12981 A14 2.04491 0.00008 0.00000 0.00009 0.00008 2.04499 A15 2.13771 0.00008 0.00000 -0.00111 -0.00112 2.13659 A16 0.67983 0.00001 0.00000 0.00091 0.00092 0.68075 A17 1.59039 -0.00022 0.00000 -0.00222 -0.00222 1.58817 A18 2.04912 -0.00017 0.00000 -0.00050 -0.00049 2.04863 A19 1.80275 -0.00001 0.00000 0.00158 0.00157 1.80432 A20 1.78058 -0.00013 0.00000 -0.00047 -0.00046 1.78012 A21 1.57393 0.00006 0.00000 0.00220 0.00220 1.57614 A22 2.09231 0.00005 0.00000 -0.00113 -0.00113 2.09118 A23 2.07581 0.00000 0.00000 0.00023 0.00023 2.07604 A24 1.99849 -0.00001 0.00000 -0.00073 -0.00073 1.99776 A25 1.59079 -0.00012 0.00000 -0.00783 -0.00783 1.58296 A26 1.61483 0.00029 0.00000 -0.00158 -0.00158 1.61325 A27 1.50031 -0.00021 0.00000 0.00966 0.00967 1.50997 A28 2.26746 -0.00024 0.00000 0.00045 0.00044 2.26790 A29 2.13027 -0.00014 0.00000 -0.00037 -0.00036 2.12991 A30 1.88545 0.00038 0.00000 -0.00007 -0.00008 1.88538 A31 1.69295 0.00015 0.00000 -0.00091 -0.00092 1.69203 A32 1.87880 0.00001 0.00000 -0.00748 -0.00749 1.87131 A33 1.04252 -0.00028 0.00000 0.00856 0.00856 1.05108 A34 2.26698 -0.00019 0.00000 -0.00025 -0.00027 2.26671 A35 1.88720 0.00025 0.00000 -0.00004 -0.00005 1.88716 A36 2.12898 -0.00005 0.00000 0.00031 0.00033 2.12932 A37 2.08632 -0.00003 0.00000 0.00024 0.00025 2.08657 A38 2.07796 0.00005 0.00000 -0.00111 -0.00112 2.07683 A39 1.81043 -0.00015 0.00000 0.00050 0.00049 1.81092 A40 1.99913 0.00000 0.00000 -0.00080 -0.00080 1.99833 A41 1.78909 0.00004 0.00000 0.00011 0.00010 1.78919 A42 1.56381 0.00010 0.00000 0.00261 0.00263 1.56644 A43 1.80711 0.00002 0.00000 0.00033 0.00031 1.80742 A44 2.10203 -0.00003 0.00000 -0.00101 -0.00102 2.10101 A45 2.06771 0.00000 0.00000 -0.00017 -0.00016 2.06755 A46 1.77774 -0.00007 0.00000 0.00131 0.00131 1.77905 A47 1.57615 0.00011 0.00000 0.00276 0.00277 1.57892 A48 1.99412 0.00001 0.00000 -0.00100 -0.00100 1.99312 A49 1.87865 0.00013 0.00000 0.00037 0.00038 1.87903 A50 2.26362 0.00009 0.00000 -0.00031 -0.00031 2.26331 A51 2.14089 -0.00022 0.00000 -0.00006 -0.00007 2.14082 A52 1.87744 0.00018 0.00000 0.00004 0.00005 1.87749 A53 2.26412 0.00009 0.00000 0.00033 0.00033 2.26445 A54 2.14160 -0.00026 0.00000 -0.00038 -0.00038 2.14122 A55 1.89589 -0.00093 0.00000 -0.00029 -0.00030 1.89560 D1 -1.20956 0.00021 0.00000 0.00233 0.00231 -1.20725 D2 -1.68851 0.00027 0.00000 0.01337 0.01342 -1.67509 D3 1.09406 0.00014 0.00000 0.00494 0.00495 1.09900 D4 0.77043 -0.00003 0.00000 -0.00036 -0.00039 0.77004 D5 0.29148 0.00003 0.00000 0.01069 0.01072 0.30220 D6 3.07405 -0.00009 0.00000 0.00225 0.00225 3.07630 D7 -2.90546 0.00010 0.00000 -0.00295 -0.00297 -2.90843 D8 2.89878 0.00016 0.00000 0.00810 0.00814 2.90691 D9 -0.60184 0.00004 0.00000 -0.00034 -0.00034 -0.60217 D10 0.04523 -0.00010 0.00000 -0.00879 -0.00879 0.03644 D11 2.22700 -0.00010 0.00000 -0.00958 -0.00958 2.21742 D12 -2.04671 -0.00011 0.00000 -0.00985 -0.00985 -2.05657 D13 -2.14196 0.00001 0.00000 -0.00843 -0.00842 -2.15038 D14 0.03981 0.00000 0.00000 -0.00921 -0.00921 0.03060 D15 2.04929 -0.00001 0.00000 -0.00949 -0.00949 2.03980 D16 2.13500 0.00001 0.00000 -0.00861 -0.00860 2.12640 D17 -1.96641 0.00000 0.00000 -0.00939 -0.00939 -1.97580 D18 0.04306 -0.00001 0.00000 -0.00967 -0.00967 0.03339 D19 -1.91557 0.00010 0.00000 -0.00133 -0.00135 -1.91693 D20 0.35402 -0.00013 0.00000 -0.00157 -0.00155 0.35247 D21 2.23733 0.00023 0.00000 -0.00132 -0.00131 2.23602 D22 -1.03545 0.00001 0.00000 -0.03039 -0.03037 -1.06583 D23 1.23414 -0.00023 0.00000 -0.03062 -0.03058 1.20357 D24 3.11745 0.00013 0.00000 -0.03037 -0.03033 3.08712 D25 1.90749 0.00009 0.00000 -0.00228 -0.00230 1.90519 D26 -2.10611 -0.00015 0.00000 -0.00251 -0.00250 -2.10860 D27 -0.22280 0.00021 0.00000 -0.00226 -0.00225 -0.22505 D28 -1.13916 -0.00005 0.00000 0.00281 0.00281 -1.13636 D29 -3.10692 0.00004 0.00000 0.00142 0.00143 -3.10549 D30 0.56892 0.00009 0.00000 0.00620 0.00621 0.57513 D31 1.52447 -0.00016 0.00000 0.01049 0.01050 1.53497 D32 -0.44328 -0.00007 0.00000 0.00911 0.00912 -0.43416 D33 -3.05063 -0.00003 0.00000 0.01389 0.01390 -3.03672 D34 1.64290 -0.00020 0.00000 -0.00576 -0.00579 1.63711 D35 -0.32486 -0.00011 0.00000 -0.00714 -0.00716 -0.33202 D36 -2.93220 -0.00007 0.00000 -0.00236 -0.00239 -2.93458 D37 0.87537 -0.00013 0.00000 -0.00077 -0.00078 0.87460 D38 -1.08793 0.00002 0.00000 -0.00076 -0.00076 -1.08869 D39 2.58084 -0.00007 0.00000 0.00284 0.00283 2.58367 D40 1.65678 -0.00008 0.00000 0.00020 0.00020 1.65698 D41 -0.30652 0.00007 0.00000 0.00021 0.00021 -0.30630 D42 -2.92093 -0.00002 0.00000 0.00381 0.00381 -2.91712 D43 -1.13660 -0.00004 0.00000 0.00526 0.00525 -1.13135 D44 -3.09990 0.00011 0.00000 0.00526 0.00527 -3.09463 D45 0.56887 0.00002 0.00000 0.00886 0.00886 0.57773 D46 -1.71930 0.00002 0.00000 0.00228 0.00227 -1.71703 D47 0.65109 -0.00011 0.00000 -0.00231 -0.00230 0.64879 D48 2.69748 -0.00020 0.00000 0.00223 0.00221 2.69969 D49 2.91201 0.00008 0.00000 -0.00012 -0.00013 2.91188 D50 -1.00079 -0.00005 0.00000 -0.00472 -0.00470 -1.00549 D51 1.04561 -0.00014 0.00000 -0.00018 -0.00019 1.04542 D52 0.55445 0.00004 0.00000 -0.00186 -0.00188 0.55257 D53 2.92483 -0.00009 0.00000 -0.00645 -0.00644 2.91839 D54 -1.31196 -0.00018 0.00000 -0.00191 -0.00193 -1.31389 D55 3.07095 0.00009 0.00000 0.00276 0.00276 3.07371 D56 -0.60423 0.00011 0.00000 -0.00091 -0.00090 -0.60513 D57 1.09445 0.00016 0.00000 0.00214 0.00215 1.09659 D58 0.80201 0.00001 0.00000 0.00721 0.00721 0.80922 D59 -2.87317 0.00003 0.00000 0.00354 0.00355 -2.86962 D60 -1.17450 0.00008 0.00000 0.00659 0.00660 -1.16790 D61 0.27836 0.00008 0.00000 0.00771 0.00771 0.28607 D62 2.88636 0.00010 0.00000 0.00405 0.00405 2.89041 D63 -1.69815 0.00015 0.00000 0.00709 0.00710 -1.69105 D64 0.46568 -0.00004 0.00000 -0.00098 -0.00097 0.46471 D65 -1.62949 -0.00009 0.00000 0.01095 0.01095 -1.61853 D66 1.51961 -0.00030 0.00000 0.00776 0.00776 1.52737 D67 2.09948 0.00002 0.00000 -0.01250 -0.01250 2.08698 D68 0.00431 -0.00003 0.00000 -0.00058 -0.00058 0.00373 D69 -3.12978 -0.00024 0.00000 -0.00377 -0.00377 -3.13355 D70 -1.04528 0.00008 0.00000 -0.01063 -0.01063 -1.05591 D71 -3.14045 0.00002 0.00000 0.00130 0.00130 -3.13915 D72 0.00864 -0.00018 0.00000 -0.00189 -0.00189 0.00675 D73 -1.60927 -0.00007 0.00000 -0.00022 -0.00021 -1.60949 D74 1.52469 -0.00009 0.00000 -0.00043 -0.00043 1.52426 D75 3.12368 0.00020 0.00000 0.00295 0.00295 3.12664 D76 -0.02554 0.00017 0.00000 0.00274 0.00274 -0.02280 D77 -0.01504 0.00014 0.00000 0.00126 0.00126 -0.01379 D78 3.11892 0.00012 0.00000 0.00104 0.00104 3.11996 D79 1.52869 0.00009 0.00000 0.00384 0.00383 1.53253 D80 -1.60646 -0.00004 0.00000 0.00396 0.00396 -1.60250 D81 0.00053 0.00016 0.00000 0.00191 0.00191 0.00244 D82 -3.13462 0.00002 0.00000 0.00203 0.00203 -3.13258 D83 -3.13428 -0.00003 0.00000 -0.00097 -0.00098 -3.13525 D84 0.01376 -0.00016 0.00000 -0.00085 -0.00085 0.01291 D85 0.04876 -0.00014 0.00000 -0.00749 -0.00748 0.04128 D86 2.24197 -0.00019 0.00000 -0.00789 -0.00789 2.23408 D87 -2.03601 -0.00016 0.00000 -0.00814 -0.00813 -2.04414 D88 -2.13344 -0.00005 0.00000 -0.00803 -0.00802 -2.14147 D89 0.05977 -0.00011 0.00000 -0.00844 -0.00844 0.05133 D90 2.06498 -0.00008 0.00000 -0.00868 -0.00867 2.05630 D91 2.14118 -0.00008 0.00000 -0.00786 -0.00785 2.13334 D92 -1.94879 -0.00013 0.00000 -0.00826 -0.00826 -1.95705 D93 0.05642 -0.00011 0.00000 -0.00850 -0.00850 0.04792 D94 0.01525 -0.00006 0.00000 -0.00003 -0.00003 0.01522 D95 -3.11937 -0.00004 0.00000 0.00016 0.00017 -3.11920 D96 -0.01014 -0.00006 0.00000 -0.00108 -0.00108 -0.01123 D97 3.12556 0.00007 0.00000 -0.00119 -0.00120 3.12437 Item Value Threshold Converged? Maximum Force 0.004143 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.035880 0.001800 NO RMS Displacement 0.009455 0.001200 NO Predicted change in Energy=-2.101330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.863175 -1.369063 0.449418 2 6 0 -0.493410 -1.428028 0.205061 3 6 0 -0.961809 1.345379 0.762880 4 6 0 -2.219206 0.767797 0.917628 5 1 0 -2.565118 -1.552237 -0.360267 6 1 0 -2.232826 -1.642656 1.433860 7 1 0 -3.018876 1.020408 0.225937 8 1 0 -2.555444 0.499146 1.915519 9 6 0 2.317690 -0.289208 -2.409775 10 1 0 2.454606 -1.314003 -2.729057 11 6 0 1.536386 0.672591 -2.917887 12 1 0 0.860626 0.643449 -3.762808 13 1 0 -0.737268 1.798505 -0.203889 14 1 0 -0.170153 -1.369878 -0.835864 15 6 0 0.116903 1.019205 1.584250 16 1 0 1.093836 1.450515 1.382542 17 1 0 -0.067742 0.791559 2.630502 18 6 0 0.450082 -1.127415 1.185980 19 1 0 1.511435 -1.150684 0.953241 20 1 0 0.215558 -1.364783 2.220196 21 6 0 3.046539 0.278564 -1.240194 22 6 0 1.732458 1.906329 -2.105844 23 8 0 2.663793 1.611574 -1.110253 24 8 0 3.824854 -0.246392 -0.495271 25 8 0 1.222036 2.984493 -2.215397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392639 0.000000 3 C 2.877311 2.867463 0.000000 4 C 2.216337 2.882320 1.392334 0.000000 5 H 1.087137 2.151046 3.496889 2.671184 0.000000 6 H 1.086563 2.140463 3.315727 2.465149 1.826878 7 H 2.663674 3.517563 2.150683 1.087070 2.677318 8 H 2.473639 3.300249 2.141111 1.086745 3.063897 9 C 5.178871 4.004567 4.846930 5.724709 5.444037 10 H 5.361807 4.160871 5.562179 6.283051 5.555678 11 C 5.202318 4.276152 4.499075 5.368866 5.321054 12 H 5.404826 4.676367 4.929080 5.604223 5.304154 13 H 3.424612 3.261475 1.091048 2.125159 3.820073 14 H 2.125624 1.091513 3.248896 3.441367 2.448532 15 C 3.303389 2.874647 1.394511 2.442335 4.193650 16 H 4.191021 3.491678 2.149585 3.414455 5.043991 17 H 3.556543 3.315196 2.143381 2.750145 4.546973 18 C 2.439688 1.393825 2.878743 3.284653 3.415082 19 H 3.418994 2.157799 3.519021 4.195178 4.301724 20 H 2.730715 2.137149 3.294684 3.488933 3.798169 21 C 5.447454 4.187177 4.606219 5.711709 5.967981 22 C 5.494192 4.627387 3.975340 5.104243 5.786008 23 O 5.640054 4.575713 4.089557 5.354245 6.157409 24 O 5.874223 4.531460 5.198925 6.289318 6.523434 25 O 5.964329 5.317114 4.040545 5.154778 6.194026 6 7 8 9 10 6 H 0.000000 7 H 3.028013 0.000000 8 H 2.218872 1.827887 0.000000 9 C 6.108399 6.094342 6.563314 0.000000 10 H 6.277731 6.643829 7.068252 1.082077 0.000000 11 C 6.205242 5.545721 6.335216 1.339280 2.196666 12 H 6.465375 5.576981 6.628254 2.196266 2.727826 13 H 4.093959 2.448656 3.079933 4.307812 5.123694 14 H 3.079071 3.867313 4.093039 3.135985 3.236767 15 C 3.553779 3.417328 2.742561 4.744222 5.432618 16 H 4.542798 4.293848 3.808728 4.348117 5.138044 17 H 3.470582 3.813593 2.604873 5.680030 6.286534 18 C 2.743157 4.191479 3.494440 4.137633 4.402323 19 H 3.806904 5.076054 4.493041 3.563996 3.804677 20 H 2.586527 4.486398 3.353432 5.197350 5.432405 21 C 6.222004 6.284037 6.433458 1.490472 2.259064 22 C 6.391266 5.366306 6.044636 2.292434 3.358636 23 O 6.406199 5.867504 6.134592 2.328415 3.350117 24 O 6.508961 6.997253 6.861190 2.436946 2.829695 25 O 6.831079 5.272862 6.124603 3.457652 4.501127 11 12 13 14 15 11 C 0.000000 12 H 1.082309 0.000000 13 H 3.715235 4.068577 0.000000 14 H 3.379167 3.699052 3.280192 0.000000 15 C 4.733319 5.411594 2.129404 3.412781 0.000000 16 H 4.392574 5.213479 2.447612 3.804419 1.086790 17 H 5.776851 6.462060 3.081555 4.086318 1.086536 18 C 4.611053 5.272098 3.450007 2.128693 2.208530 19 H 4.279087 5.087591 3.885014 2.465092 2.655430 20 H 5.682902 6.343930 4.097616 3.080309 2.469323 21 C 2.291391 3.357818 4.207296 3.637025 4.136278 22 C 1.489955 2.258425 3.119072 3.995786 4.124780 23 O 2.328148 3.350332 3.524721 4.122570 3.754716 24 O 3.456976 4.500585 5.007940 4.163928 4.435655 25 O 2.436637 2.829414 3.048213 4.775127 4.418257 16 17 18 19 20 16 H 0.000000 17 H 1.827811 0.000000 18 C 2.664353 2.457082 0.000000 19 H 2.669255 3.013190 1.086821 0.000000 20 H 3.065768 2.213238 1.086714 1.824913 0.000000 21 C 3.473508 4.994417 3.821608 3.034873 4.763332 22 C 3.575534 5.188103 4.656630 4.330379 5.631677 23 O 2.950378 4.703930 4.204196 3.635382 5.093568 24 O 3.723456 5.099030 3.871936 2.875385 4.653125 25 O 3.913398 5.473136 5.391945 5.217634 6.293145 21 22 23 24 25 21 C 0.000000 22 C 2.264018 0.000000 23 O 1.392944 1.394800 0.000000 24 O 1.198442 3.406798 2.275588 0.000000 25 O 3.406154 1.197902 2.277041 4.491337 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.100799 -0.522606 -1.237362 2 6 0 -1.908243 -1.152219 -0.889739 3 6 0 -1.889931 1.245756 0.682433 4 6 0 -3.104919 1.312316 0.005697 5 1 0 -3.230236 -0.126417 -2.241428 6 1 0 -4.022393 -0.843887 -0.759804 7 1 0 -3.267670 2.088479 -0.737810 8 1 0 -4.006928 0.975785 0.509820 9 6 0 2.069664 -0.815859 -1.205443 10 1 0 2.099571 -1.654291 -1.888838 11 6 0 1.995787 0.497263 -1.458273 12 1 0 1.945992 1.019903 -2.404720 13 1 0 -1.046040 1.781399 0.245032 14 1 0 -1.045045 -0.974613 -1.533746 15 6 0 -1.602685 0.241175 1.605994 16 1 0 -0.616430 0.196840 2.060359 17 1 0 -2.403880 -0.145518 2.229784 18 6 0 -1.658930 -1.610058 0.402923 19 1 0 -0.704331 -2.067365 0.649482 20 1 0 -2.494561 -1.978129 0.992152 21 6 0 2.111307 -0.999196 0.273125 22 6 0 1.995948 1.220824 -0.155804 23 8 0 2.076462 0.265055 0.856861 24 8 0 2.157875 -2.008253 0.918026 25 8 0 1.934256 2.396127 0.067415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0625087 0.4929006 0.4313851 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 755.9771388561 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000340 -0.000444 -0.000531 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834217643 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126548 -0.000226235 0.000175273 2 6 -0.000061472 -0.000607556 0.000322357 3 6 -0.000307915 -0.000099936 0.000071682 4 6 0.000063802 0.000489015 -0.000018360 5 1 0.000038300 0.000105337 -0.000021089 6 1 -0.000009797 0.000061889 -0.000028138 7 1 0.000041267 -0.000078408 -0.000026250 8 1 0.000007242 -0.000057415 -0.000030453 9 6 -0.001771565 0.003153703 -0.001687436 10 1 -0.000348642 -0.000125419 0.000074949 11 6 0.002674990 -0.002681485 0.000580170 12 1 0.000055981 -0.000146890 0.000087681 13 1 0.000186873 -0.000059441 -0.000023202 14 1 -0.000119634 0.000241207 -0.000002302 15 6 0.000127238 -0.000136273 0.000013305 16 1 0.000009269 0.000051816 0.000079106 17 1 -0.000130733 -0.000074417 -0.000040958 18 6 -0.000076825 0.000293312 0.000070008 19 1 -0.000015177 0.000050884 -0.000178838 20 1 0.000156156 -0.000027357 0.000026166 21 6 0.000012824 -0.000288853 0.000116189 22 6 -0.000449917 -0.000216708 0.000421401 23 8 -0.000121253 0.000241227 0.000136077 24 8 -0.000012477 0.000192220 -0.000124361 25 8 0.000178015 -0.000054216 0.000007023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003153703 RMS 0.000661193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003463967 RMS 0.000290580 Search for a saddle point. Step number 132 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 123 124 125 127 128 130 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01428 0.00084 0.00149 0.00267 0.00724 Eigenvalues --- 0.00903 0.01090 0.01343 0.01466 0.01712 Eigenvalues --- 0.01953 0.02628 0.02788 0.03173 0.03331 Eigenvalues --- 0.03895 0.04078 0.04204 0.04492 0.04550 Eigenvalues --- 0.05084 0.05155 0.05345 0.05418 0.05658 Eigenvalues --- 0.05796 0.05971 0.06270 0.06691 0.06924 Eigenvalues --- 0.07070 0.07320 0.07817 0.09405 0.10071 Eigenvalues --- 0.10284 0.10712 0.10795 0.13746 0.14182 Eigenvalues --- 0.15858 0.17219 0.17896 0.19776 0.21692 Eigenvalues --- 0.23912 0.27861 0.28055 0.28180 0.28262 Eigenvalues --- 0.28576 0.28882 0.29083 0.29240 0.29301 Eigenvalues --- 0.29367 0.29370 0.29929 0.30091 0.31809 Eigenvalues --- 0.32432 0.36130 0.38369 0.42430 0.42787 Eigenvalues --- 0.43918 0.71802 0.80702 4.50472 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.39742 -0.27373 0.21806 0.19976 0.19872 D19 R9 D39 D45 D36 1 0.19718 0.17940 -0.17124 -0.16960 0.16202 RFO step: Lambda0=1.758275290D-06 Lambda=-3.58559511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857733 RMS(Int)= 0.00018352 Iteration 2 RMS(Cart)= 0.00017870 RMS(Int)= 0.00007832 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63171 0.00007 0.00000 0.00076 0.00071 2.63241 R2 4.18827 0.00004 0.00000 -0.01562 -0.01558 4.17269 R3 2.05439 -0.00003 0.00000 0.00008 0.00008 2.05447 R4 2.05331 -0.00004 0.00000 -0.00013 -0.00013 2.05318 R5 7.56753 0.00032 0.00000 0.05827 0.05819 7.62572 R6 2.06266 -0.00002 0.00000 0.00024 0.00024 2.06290 R7 2.63395 0.00002 0.00000 -0.00032 -0.00034 2.63361 R8 2.63113 -0.00019 0.00000 0.00110 0.00118 2.63231 R9 8.50202 0.00016 0.00000 0.00295 0.00306 8.50508 R10 2.06178 0.00003 0.00000 0.00011 0.00011 2.06189 R11 2.63524 0.00004 0.00000 -0.00086 -0.00091 2.63433 R12 2.05426 -0.00003 0.00000 -0.00013 -0.00013 2.05413 R13 2.05365 -0.00002 0.00000 -0.00003 -0.00003 2.05362 R14 2.04483 0.00005 0.00000 0.00077 0.00077 2.04560 R15 2.53087 -0.00346 0.00000 -0.00171 -0.00164 2.52923 R16 2.81658 0.00020 0.00000 -0.00012 -0.00013 2.81645 R17 2.04527 -0.00010 0.00000 -0.00102 -0.00102 2.04425 R18 2.81561 0.00022 0.00000 0.00041 0.00041 2.81602 R19 2.05374 0.00002 0.00000 0.00005 0.00005 2.05379 R20 2.05325 0.00000 0.00000 0.00010 0.00010 2.05335 R21 4.17352 -0.00013 0.00000 -0.00688 -0.00703 4.16649 R22 2.05379 0.00002 0.00000 0.00018 0.00018 2.05397 R23 2.05359 0.00000 0.00000 0.00008 0.00008 2.05367 R24 2.63228 -0.00023 0.00000 0.00126 0.00127 2.63355 R25 2.26473 -0.00017 0.00000 0.00010 0.00010 2.26483 R26 2.63579 -0.00043 0.00000 -0.00065 -0.00063 2.63516 R27 2.26371 -0.00013 0.00000 0.00025 0.00025 2.26396 A1 1.80893 -0.00017 0.00000 0.00083 0.00060 1.80953 A2 2.09123 -0.00001 0.00000 -0.00120 -0.00115 2.09008 A3 2.07479 0.00008 0.00000 -0.00073 -0.00074 2.07404 A4 1.78858 -0.00006 0.00000 -0.00201 -0.00199 1.78659 A5 1.56751 0.00013 0.00000 0.00577 0.00594 1.57345 A6 1.99621 -0.00001 0.00000 -0.00025 -0.00028 1.99594 A7 2.48647 -0.00009 0.00000 0.02014 0.01991 2.50638 A8 2.04470 -0.00016 0.00000 -0.00199 -0.00227 2.04244 A9 2.13314 0.00015 0.00000 -0.00027 -0.00001 2.13313 A10 0.56284 0.00009 0.00000 0.02365 0.02364 0.58647 A11 1.49375 -0.00011 0.00000 -0.02576 -0.02568 1.46807 A12 2.04787 -0.00002 0.00000 -0.00033 -0.00034 2.04753 A13 2.12981 0.00014 0.00000 0.01733 0.01721 2.14702 A14 2.04499 0.00005 0.00000 -0.00081 -0.00089 2.04410 A15 2.13659 0.00013 0.00000 -0.00113 -0.00098 2.13561 A16 0.68075 0.00003 0.00000 0.00055 0.00079 0.68154 A17 1.58817 -0.00023 0.00000 -0.01488 -0.01487 1.57329 A18 2.04863 -0.00018 0.00000 0.00042 0.00034 2.04897 A19 1.80432 0.00001 0.00000 0.00192 0.00188 1.80619 A20 1.78012 -0.00009 0.00000 -0.00082 -0.00085 1.77927 A21 1.57614 0.00002 0.00000 0.00311 0.00318 1.57932 A22 2.09118 0.00003 0.00000 -0.00065 -0.00065 2.09053 A23 2.07604 -0.00001 0.00000 -0.00082 -0.00081 2.07523 A24 1.99776 0.00000 0.00000 -0.00066 -0.00067 1.99709 A25 1.58296 -0.00007 0.00000 -0.00629 -0.00622 1.57673 A26 1.61325 0.00023 0.00000 -0.00884 -0.00890 1.60435 A27 1.50997 -0.00023 0.00000 0.01453 0.01449 1.52447 A28 2.26790 -0.00023 0.00000 -0.00072 -0.00078 2.26712 A29 2.12991 -0.00013 0.00000 -0.00003 -0.00001 2.12990 A30 1.88538 0.00036 0.00000 0.00076 0.00079 1.88616 A31 1.69203 0.00014 0.00000 0.00667 0.00672 1.69875 A32 1.87131 0.00006 0.00000 -0.01494 -0.01501 1.85630 A33 1.05108 -0.00032 0.00000 0.00880 0.00886 1.05994 A34 2.26671 -0.00017 0.00000 0.00001 -0.00001 2.26670 A35 1.88716 0.00025 0.00000 -0.00021 -0.00024 1.88692 A36 2.12932 -0.00008 0.00000 0.00021 0.00025 2.12957 A37 2.08657 -0.00005 0.00000 0.00051 0.00052 2.08708 A38 2.07683 0.00005 0.00000 -0.00110 -0.00107 2.07576 A39 1.81092 -0.00009 0.00000 -0.00012 -0.00024 1.81068 A40 1.99833 0.00002 0.00000 -0.00035 -0.00037 1.99797 A41 1.78919 0.00002 0.00000 0.00038 0.00038 1.78956 A42 1.56644 0.00006 0.00000 0.00151 0.00160 1.56804 A43 1.80742 -0.00002 0.00000 -0.00023 -0.00031 1.80711 A44 2.10101 -0.00001 0.00000 -0.00033 -0.00030 2.10071 A45 2.06755 0.00001 0.00000 0.00076 0.00074 2.06829 A46 1.77905 -0.00006 0.00000 0.00161 0.00158 1.78063 A47 1.57892 0.00009 0.00000 0.00094 0.00104 1.57996 A48 1.99312 0.00000 0.00000 -0.00162 -0.00163 1.99149 A49 1.87903 0.00002 0.00000 -0.00049 -0.00051 1.87852 A50 2.26331 0.00010 0.00000 0.00069 0.00070 2.26401 A51 2.14082 -0.00012 0.00000 -0.00021 -0.00020 2.14062 A52 1.87749 0.00012 0.00000 0.00036 0.00037 1.87786 A53 2.26445 0.00003 0.00000 -0.00030 -0.00030 2.26415 A54 2.14122 -0.00016 0.00000 -0.00006 -0.00007 2.14116 A55 1.89560 -0.00075 0.00000 -0.00042 -0.00041 1.89519 D1 -1.20725 0.00019 0.00000 0.03074 0.03087 -1.17638 D2 -1.67509 0.00019 0.00000 0.01181 0.01193 -1.66316 D3 1.09900 0.00008 0.00000 0.00377 0.00387 1.10288 D4 0.77004 0.00000 0.00000 0.02820 0.02821 0.79825 D5 0.30220 -0.00001 0.00000 0.00926 0.00927 0.31147 D6 3.07630 -0.00012 0.00000 0.00122 0.00121 3.07751 D7 -2.90843 0.00011 0.00000 0.02365 0.02372 -2.88471 D8 2.90691 0.00010 0.00000 0.00472 0.00478 2.91169 D9 -0.60217 -0.00001 0.00000 -0.00332 -0.00328 -0.60545 D10 0.03644 -0.00009 0.00000 -0.00805 -0.00803 0.02841 D11 2.21742 -0.00009 0.00000 -0.00831 -0.00833 2.20909 D12 -2.05657 -0.00009 0.00000 -0.00834 -0.00836 -2.06493 D13 -2.15038 0.00002 0.00000 -0.00616 -0.00611 -2.15649 D14 0.03060 0.00003 0.00000 -0.00642 -0.00641 0.02419 D15 2.03980 0.00002 0.00000 -0.00645 -0.00643 2.03336 D16 2.12640 0.00001 0.00000 -0.00710 -0.00706 2.11934 D17 -1.97580 0.00001 0.00000 -0.00736 -0.00736 -1.98317 D18 0.03339 0.00000 0.00000 -0.00739 -0.00739 0.02601 D19 -1.91693 0.00008 0.00000 -0.02198 -0.02214 -1.93906 D20 0.35247 -0.00014 0.00000 -0.02357 -0.02366 0.32880 D21 2.23602 0.00021 0.00000 -0.02200 -0.02216 2.21386 D22 -1.06583 0.00005 0.00000 -0.02083 -0.02068 -1.08651 D23 1.20357 -0.00018 0.00000 -0.02243 -0.02221 1.18136 D24 3.08712 0.00017 0.00000 -0.02086 -0.02070 3.06642 D25 1.90519 0.00010 0.00000 -0.00047 -0.00055 1.90464 D26 -2.10860 -0.00012 0.00000 -0.00206 -0.00207 -2.11067 D27 -0.22505 0.00022 0.00000 -0.00049 -0.00056 -0.22561 D28 -1.13636 -0.00001 0.00000 0.00491 0.00474 -1.13161 D29 -3.10549 0.00008 0.00000 0.00321 0.00312 -3.10236 D30 0.57513 0.00009 0.00000 0.00613 0.00603 0.58116 D31 1.53497 -0.00013 0.00000 0.00482 0.00493 1.53990 D32 -0.43416 -0.00004 0.00000 0.00311 0.00331 -0.43085 D33 -3.03672 -0.00003 0.00000 0.00604 0.00622 -3.03050 D34 1.63711 -0.00015 0.00000 -0.00348 -0.00372 1.63340 D35 -0.33202 -0.00006 0.00000 -0.00518 -0.00534 -0.33735 D36 -2.93458 -0.00005 0.00000 -0.00225 -0.00243 -2.93701 D37 0.87460 -0.00012 0.00000 -0.00272 -0.00283 0.87177 D38 -1.08869 -0.00004 0.00000 -0.00276 -0.00279 -1.09148 D39 2.58367 -0.00010 0.00000 0.00184 0.00180 2.58547 D40 1.65698 -0.00006 0.00000 -0.00066 -0.00075 1.65623 D41 -0.30630 0.00003 0.00000 -0.00070 -0.00071 -0.30701 D42 -2.91712 -0.00003 0.00000 0.00390 0.00388 -2.91325 D43 -1.13135 -0.00003 0.00000 0.00414 0.00407 -1.12728 D44 -3.09463 0.00006 0.00000 0.00411 0.00411 -3.09052 D45 0.57773 0.00000 0.00000 0.00871 0.00870 0.58643 D46 -1.71703 0.00000 0.00000 0.00620 0.00626 -1.71077 D47 0.64879 -0.00010 0.00000 0.00267 0.00271 0.65150 D48 2.69969 -0.00023 0.00000 0.01059 0.01061 2.71030 D49 2.91188 0.00007 0.00000 0.02783 0.02782 2.93970 D50 -1.00549 -0.00003 0.00000 0.02430 0.02428 -0.98121 D51 1.04542 -0.00016 0.00000 0.03222 0.03217 1.07759 D52 0.55257 0.00005 0.00000 0.00185 0.00189 0.55446 D53 2.91839 -0.00004 0.00000 -0.00167 -0.00165 2.91674 D54 -1.31389 -0.00018 0.00000 0.00625 0.00625 -1.30765 D55 3.07371 0.00005 0.00000 0.00360 0.00358 3.07730 D56 -0.60513 0.00008 0.00000 0.00159 0.00160 -0.60353 D57 1.09659 0.00012 0.00000 0.00296 0.00302 1.09961 D58 0.80922 -0.00001 0.00000 -0.00590 -0.00588 0.80334 D59 -2.86962 0.00002 0.00000 -0.00792 -0.00787 -2.87749 D60 -1.16790 0.00006 0.00000 -0.00655 -0.00645 -1.17434 D61 0.28607 0.00004 0.00000 0.00865 0.00865 0.29472 D62 2.89041 0.00006 0.00000 0.00664 0.00667 2.89708 D63 -1.69105 0.00010 0.00000 0.00801 0.00809 -1.68296 D64 0.46471 0.00000 0.00000 -0.00013 -0.00024 0.46447 D65 -1.61853 -0.00012 0.00000 0.01450 0.01445 -1.60409 D66 1.52737 -0.00031 0.00000 0.01119 0.01114 1.53851 D67 2.08698 0.00009 0.00000 -0.01584 -0.01590 2.07107 D68 0.00373 -0.00003 0.00000 -0.00121 -0.00121 0.00252 D69 -3.13355 -0.00022 0.00000 -0.00453 -0.00452 -3.13807 D70 -1.05591 0.00016 0.00000 -0.01257 -0.01262 -1.06853 D71 -3.13915 0.00004 0.00000 0.00206 0.00207 -3.13708 D72 0.00675 -0.00015 0.00000 -0.00126 -0.00124 0.00551 D73 -1.60949 -0.00003 0.00000 0.00528 0.00533 -1.60416 D74 1.52426 -0.00006 0.00000 0.00381 0.00385 1.52811 D75 3.12664 0.00019 0.00000 0.00360 0.00359 3.13023 D76 -0.02280 0.00015 0.00000 0.00213 0.00212 -0.02068 D77 -0.01379 0.00012 0.00000 0.00064 0.00062 -0.01316 D78 3.11996 0.00009 0.00000 -0.00083 -0.00085 3.11911 D79 1.53253 0.00003 0.00000 0.01272 0.01274 1.54527 D80 -1.60250 -0.00006 0.00000 0.01258 0.01261 -1.58989 D81 0.00244 0.00012 0.00000 0.00148 0.00146 0.00391 D82 -3.13258 0.00004 0.00000 0.00134 0.00133 -3.13126 D83 -3.13525 -0.00005 0.00000 -0.00152 -0.00153 -3.13678 D84 0.01291 -0.00014 0.00000 -0.00166 -0.00167 0.01124 D85 0.04128 -0.00012 0.00000 -0.00886 -0.00890 0.03238 D86 2.23408 -0.00017 0.00000 -0.00861 -0.00866 2.22542 D87 -2.04414 -0.00015 0.00000 -0.00988 -0.00992 -2.05405 D88 -2.14147 -0.00003 0.00000 -0.00955 -0.00954 -2.15101 D89 0.05133 -0.00008 0.00000 -0.00930 -0.00930 0.04203 D90 2.05630 -0.00006 0.00000 -0.01057 -0.01056 2.04574 D91 2.13334 -0.00006 0.00000 -0.00960 -0.00959 2.12374 D92 -1.95705 -0.00011 0.00000 -0.00934 -0.00935 -1.96641 D93 0.04792 -0.00009 0.00000 -0.01061 -0.01061 0.03730 D94 0.01522 -0.00005 0.00000 0.00030 0.00031 0.01553 D95 -3.11920 -0.00002 0.00000 0.00164 0.00165 -3.11755 D96 -0.01123 -0.00004 0.00000 -0.00105 -0.00105 -0.01228 D97 3.12437 0.00004 0.00000 -0.00092 -0.00092 3.12344 Item Value Threshold Converged? Maximum Force 0.003464 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.080079 0.001800 NO RMS Displacement 0.018594 0.001200 NO Predicted change in Energy=-1.718242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882117 -1.371081 0.472296 2 6 0 -0.516353 -1.432701 0.205128 3 6 0 -0.973661 1.339205 0.754760 4 6 0 -2.229878 0.761932 0.925065 5 1 0 -2.596861 -1.559355 -0.324981 6 1 0 -2.234871 -1.641997 1.463577 7 1 0 -3.035278 1.009299 0.238256 8 1 0 -2.558141 0.504974 1.928657 9 6 0 2.337905 -0.282905 -2.405484 10 1 0 2.470721 -1.309429 -2.722320 11 6 0 1.553149 0.676622 -2.910271 12 1 0 0.870786 0.644610 -3.749067 13 1 0 -0.758550 1.784255 -0.217950 14 1 0 -0.212529 -1.372601 -0.841656 15 6 0 0.112509 1.015499 1.566405 16 1 0 1.087170 1.447862 1.355998 17 1 0 -0.063312 0.790459 2.614792 18 6 0 0.443675 -1.127618 1.168207 19 1 0 1.500832 -1.150434 0.916641 20 1 0 0.229478 -1.363993 2.207091 21 6 0 3.074814 0.287009 -1.242098 22 6 0 1.752968 1.911919 -2.101118 23 8 0 2.691627 1.620567 -1.111891 24 8 0 3.857886 -0.236049 -0.500750 25 8 0 1.239805 2.989120 -2.208777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393014 0.000000 3 C 2.872408 2.862637 0.000000 4 C 2.208095 2.875916 1.392957 0.000000 5 H 1.087178 2.150714 3.493175 2.661892 0.000000 6 H 1.086495 2.140281 3.313705 2.463513 1.826693 7 H 2.655327 3.508482 2.150786 1.086998 2.665976 8 H 2.469327 3.300611 2.141157 1.086730 3.056442 9 C 5.222483 4.035358 4.856424 5.748816 5.505427 10 H 5.399682 4.184227 5.564990 6.299967 5.611603 11 C 5.237928 4.293925 4.500693 5.387798 5.376421 12 H 5.427835 4.677076 4.916188 5.610294 5.348495 13 H 3.419793 3.253685 1.091104 2.125190 3.817142 14 H 2.124617 1.091641 3.237555 3.427424 2.446808 15 C 3.297176 2.870928 1.394030 2.441801 4.189021 16 H 4.188560 3.491909 2.149493 3.414529 5.043920 17 H 3.545503 3.309708 2.142329 2.747726 4.536822 18 C 2.439851 1.393646 2.874890 3.282895 3.414801 19 H 3.419133 2.157535 3.513919 4.192304 4.301154 20 H 2.732837 2.137484 3.296072 3.494507 3.799704 21 C 5.500870 4.236549 4.635160 5.749948 6.034738 22 C 5.533028 4.653502 3.989806 5.132575 5.841697 23 O 5.690232 4.620403 4.122850 5.395151 6.220871 24 O 5.931505 4.589576 5.234652 6.331650 6.591342 25 O 5.995490 5.335123 4.050210 5.178806 6.241580 6 7 8 9 10 6 H 0.000000 7 H 3.028437 0.000000 8 H 2.220425 1.827419 0.000000 9 C 6.142234 6.126193 6.586106 0.000000 10 H 6.306737 6.667648 7.086120 1.082486 0.000000 11 C 6.233429 5.574725 6.351960 1.338411 2.195828 12 H 6.484238 5.593664 6.634274 2.194981 2.726220 13 H 4.092219 2.447891 3.079450 4.318158 5.125518 14 H 3.078400 3.848060 4.086786 3.183976 3.277303 15 C 3.547259 3.416516 2.743034 4.734358 5.418451 16 H 4.538144 4.293747 3.808578 4.325348 5.113662 17 H 3.458005 3.811613 2.603162 5.667550 6.270216 18 C 2.743435 4.187401 3.500648 4.131938 4.390691 19 H 3.807394 5.069609 4.498868 3.534092 3.769350 20 H 2.589037 4.490819 3.367697 5.185562 5.415278 21 C 6.263745 6.328220 6.467718 1.490403 2.259335 22 C 6.421856 5.405062 6.066651 2.291734 3.358295 23 O 6.445754 5.915572 6.168432 2.328456 3.350695 24 O 6.554156 7.043630 6.900474 2.437324 2.830502 25 O 6.856151 5.308860 6.141151 3.456974 4.500712 11 12 13 14 15 11 C 0.000000 12 H 1.081769 0.000000 13 H 3.717444 4.052445 0.000000 14 H 3.405304 3.700777 3.263876 0.000000 15 C 4.714967 5.382080 2.129238 3.406968 0.000000 16 H 4.360390 5.172401 2.448909 3.804459 1.086818 17 H 5.757797 6.433701 3.081463 4.080212 1.086587 18 C 4.595671 5.244311 3.441770 2.128420 2.204809 19 H 4.241005 5.038648 3.873564 2.465070 2.653469 20 H 5.666004 6.318353 4.094935 3.080634 2.467011 21 C 2.291302 3.357159 4.240908 3.704225 4.146522 22 C 1.490173 2.258330 3.141710 4.029578 4.116480 23 O 2.328376 3.350023 3.567863 4.179259 3.767125 24 O 3.456960 4.499988 5.047087 4.239840 4.457281 25 O 2.436786 2.829381 3.067330 4.796134 4.406583 16 17 18 19 20 16 H 0.000000 17 H 1.827662 0.000000 18 C 2.661287 2.455333 0.000000 19 H 2.667450 3.016178 1.086916 0.000000 20 H 3.060477 2.212150 1.086753 1.824063 0.000000 21 C 3.471083 4.997690 3.838441 3.033779 4.766408 22 C 3.551097 5.176520 4.652045 4.306791 5.622570 23 O 2.948659 4.708178 4.219557 3.634747 5.097589 24 O 3.736300 5.112350 3.903480 2.898414 4.665834 25 O 3.886695 5.458850 5.383807 5.193484 6.282535 21 22 23 24 25 21 C 0.000000 22 C 2.263963 0.000000 23 O 1.393616 1.394466 0.000000 24 O 1.198494 3.406703 2.276110 0.000000 25 O 3.406337 1.198035 2.276814 4.491483 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.141389 -0.536678 -1.207112 2 6 0 -1.934757 -1.154622 -0.886688 3 6 0 -1.901393 1.244725 0.674309 4 6 0 -3.129355 1.299668 0.019009 5 1 0 -3.298077 -0.146217 -2.209582 6 1 0 -4.048144 -0.867337 -0.708184 7 1 0 -3.309171 2.069497 -0.727044 8 1 0 -4.020338 0.965997 0.544172 9 6 0 2.073621 -0.815957 -1.206570 10 1 0 2.096776 -1.656882 -1.887808 11 6 0 1.987583 0.494766 -1.463370 12 1 0 1.919445 1.012868 -2.410550 13 1 0 -1.068908 1.781305 0.216533 14 1 0 -1.088420 -0.963637 -1.549196 15 6 0 -1.591482 0.245765 1.595912 16 1 0 -0.598351 0.211175 2.035990 17 1 0 -2.380199 -0.144337 2.233419 18 6 0 -1.649998 -1.606053 0.400701 19 1 0 -0.684349 -2.051343 0.625704 20 1 0 -2.466301 -1.985206 1.009738 21 6 0 2.137168 -0.994182 0.271773 22 6 0 1.999406 1.223275 -0.163466 23 8 0 2.101281 0.272581 0.851591 24 8 0 2.198644 -2.000418 0.919922 25 8 0 1.931275 2.399071 0.055965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0676617 0.4878685 0.4272102 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 755.0611020534 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001575 -0.002681 -0.001645 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834238259 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202207 -0.000080664 0.000125925 2 6 0.000124963 -0.000479915 0.000101172 3 6 -0.000409822 0.000013757 -0.000048757 4 6 0.000105672 0.000254782 -0.000005440 5 1 0.000030031 0.000087914 0.000018756 6 1 -0.000067701 -0.000009653 0.000063208 7 1 -0.000012041 0.000048952 -0.000013771 8 1 -0.000017318 -0.000081430 0.000014730 9 6 -0.001299684 0.001988987 -0.001412256 10 1 -0.000247262 0.000162618 0.000119929 11 6 0.002310504 -0.001966674 0.000797649 12 1 -0.000150347 -0.000119839 -0.000236564 13 1 0.000243608 0.000042215 0.000028720 14 1 0.000039665 0.000018889 0.000047769 15 6 0.000064283 0.000316946 0.000164337 16 1 0.000039829 -0.000014400 0.000042206 17 1 -0.000082509 -0.000036470 -0.000023500 18 6 -0.000042265 -0.000153473 -0.000000114 19 1 -0.000027245 0.000083533 -0.000203507 20 1 0.000098009 -0.000033950 0.000015563 21 6 -0.000008029 -0.000131559 0.000378929 22 6 -0.000526415 0.000134440 0.000201210 23 8 0.000000199 -0.000087024 0.000130182 24 8 -0.000176933 0.000275640 -0.000328426 25 8 0.000213014 -0.000233621 0.000022049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310504 RMS 0.000508631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002561861 RMS 0.000224344 Search for a saddle point. Step number 133 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 123 124 125 127 128 129 130 131 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01440 0.00065 0.00148 0.00280 0.00727 Eigenvalues --- 0.00897 0.01087 0.01338 0.01458 0.01709 Eigenvalues --- 0.01950 0.02631 0.02789 0.03173 0.03330 Eigenvalues --- 0.03899 0.04080 0.04201 0.04490 0.04554 Eigenvalues --- 0.05079 0.05156 0.05337 0.05421 0.05658 Eigenvalues --- 0.05788 0.05977 0.06270 0.06694 0.06921 Eigenvalues --- 0.07073 0.07321 0.07784 0.09407 0.10071 Eigenvalues --- 0.10273 0.10705 0.10808 0.13730 0.14173 Eigenvalues --- 0.15863 0.17205 0.17879 0.19763 0.21694 Eigenvalues --- 0.23909 0.27858 0.28057 0.28180 0.28262 Eigenvalues --- 0.28576 0.28884 0.29084 0.29239 0.29325 Eigenvalues --- 0.29368 0.29370 0.30091 0.30104 0.31829 Eigenvalues --- 0.32453 0.36140 0.38377 0.42432 0.42793 Eigenvalues --- 0.43921 0.71835 0.80703 4.50417 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.39293 -0.27707 0.21981 0.19726 0.19616 D19 R9 D39 D45 D36 1 0.19430 0.18775 -0.17289 -0.16739 0.16030 RFO step: Lambda0=5.824417966D-09 Lambda=-1.10579074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00820806 RMS(Int)= 0.00002881 Iteration 2 RMS(Cart)= 0.00003288 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 0.00026 0.00000 0.00042 0.00041 2.63283 R2 4.17269 0.00016 0.00000 -0.00146 -0.00144 4.17125 R3 2.05447 -0.00005 0.00000 -0.00014 -0.00014 2.05433 R4 2.05318 0.00008 0.00000 0.00028 0.00028 2.05345 R5 7.62572 0.00020 0.00000 0.02524 0.02523 7.65095 R6 2.06290 -0.00003 0.00000 -0.00003 -0.00003 2.06287 R7 2.63361 -0.00006 0.00000 0.00039 0.00038 2.63399 R8 2.63231 -0.00007 0.00000 0.00002 0.00004 2.63234 R9 8.50508 0.00018 0.00000 -0.00602 -0.00600 8.49907 R10 2.06189 0.00004 0.00000 0.00013 0.00013 2.06202 R11 2.63433 0.00011 0.00000 0.00076 0.00075 2.63508 R12 2.05413 0.00003 0.00000 0.00009 0.00009 2.05422 R13 2.05362 0.00004 0.00000 0.00010 0.00010 2.05372 R14 2.04560 -0.00022 0.00000 -0.00077 -0.00077 2.04483 R15 2.52923 -0.00256 0.00000 -0.00110 -0.00109 2.52814 R16 2.81645 0.00013 0.00000 0.00031 0.00031 2.81677 R17 2.04425 0.00028 0.00000 0.00125 0.00125 2.04550 R18 2.81602 0.00014 0.00000 -0.00005 -0.00006 2.81596 R19 2.05379 0.00002 0.00000 0.00000 0.00000 2.05379 R20 2.05335 0.00000 0.00000 -0.00004 -0.00004 2.05331 R21 4.16649 0.00025 0.00000 -0.00020 -0.00023 4.16625 R22 2.05397 0.00002 0.00000 0.00002 0.00002 2.05399 R23 2.05367 0.00000 0.00000 0.00001 0.00001 2.05367 R24 2.63355 -0.00036 0.00000 -0.00079 -0.00078 2.63277 R25 2.26483 -0.00044 0.00000 -0.00062 -0.00062 2.26421 R26 2.63516 -0.00024 0.00000 0.00053 0.00054 2.63570 R27 2.26396 -0.00030 0.00000 -0.00045 -0.00045 2.26350 A1 1.80953 -0.00012 0.00000 -0.00001 -0.00006 1.80947 A2 2.09008 0.00000 0.00000 0.00058 0.00059 2.09067 A3 2.07404 0.00007 0.00000 -0.00005 -0.00005 2.07399 A4 1.78659 -0.00006 0.00000 -0.00132 -0.00131 1.78527 A5 1.57345 0.00012 0.00000 0.00070 0.00072 1.57418 A6 1.99594 -0.00002 0.00000 -0.00021 -0.00021 1.99572 A7 2.50638 -0.00009 0.00000 0.00817 0.00810 2.51448 A8 2.04244 -0.00007 0.00000 0.00081 0.00078 2.04321 A9 2.13313 0.00010 0.00000 -0.00051 -0.00047 2.13267 A10 0.58647 0.00002 0.00000 0.01057 0.01053 0.59700 A11 1.46807 -0.00007 0.00000 -0.01142 -0.01139 1.45668 A12 2.04753 -0.00005 0.00000 -0.00075 -0.00076 2.04677 A13 2.14702 0.00008 0.00000 0.00906 0.00903 2.15606 A14 2.04410 0.00006 0.00000 0.00056 0.00055 2.04465 A15 2.13561 0.00009 0.00000 -0.00076 -0.00073 2.13487 A16 0.68154 0.00003 0.00000 0.00015 0.00019 0.68173 A17 1.57329 -0.00017 0.00000 -0.00636 -0.00635 1.56695 A18 2.04897 -0.00015 0.00000 0.00002 0.00000 2.04897 A19 1.80619 0.00005 0.00000 0.00051 0.00050 1.80669 A20 1.77927 -0.00004 0.00000 0.00029 0.00029 1.77955 A21 1.57932 -0.00001 0.00000 -0.00110 -0.00109 1.57823 A22 2.09053 -0.00002 0.00000 -0.00013 -0.00013 2.09040 A23 2.07523 0.00001 0.00000 0.00030 0.00030 2.07553 A24 1.99709 0.00000 0.00000 -0.00004 -0.00004 1.99705 A25 1.57673 -0.00001 0.00000 -0.00035 -0.00033 1.57640 A26 1.60435 0.00018 0.00000 -0.00309 -0.00310 1.60125 A27 1.52447 -0.00025 0.00000 0.00435 0.00433 1.52880 A28 2.26712 -0.00013 0.00000 0.00038 0.00037 2.26749 A29 2.12990 -0.00008 0.00000 -0.00006 -0.00006 2.12984 A30 1.88616 0.00021 0.00000 -0.00032 -0.00032 1.88585 A31 1.69875 0.00013 0.00000 0.00346 0.00346 1.70221 A32 1.85630 0.00008 0.00000 -0.00480 -0.00482 1.85148 A33 1.05994 -0.00031 0.00000 0.00147 0.00149 1.06142 A34 2.26670 -0.00017 0.00000 -0.00039 -0.00039 2.26631 A35 1.88692 0.00023 0.00000 0.00055 0.00055 1.88747 A36 2.12957 -0.00007 0.00000 -0.00016 -0.00016 2.12941 A37 2.08708 -0.00002 0.00000 0.00012 0.00012 2.08721 A38 2.07576 0.00004 0.00000 -0.00004 -0.00003 2.07573 A39 1.81068 -0.00010 0.00000 -0.00030 -0.00032 1.81036 A40 1.99797 0.00000 0.00000 -0.00006 -0.00007 1.99790 A41 1.78956 0.00000 0.00000 -0.00048 -0.00047 1.78909 A42 1.56804 0.00007 0.00000 0.00078 0.00079 1.56884 A43 1.80711 0.00001 0.00000 0.00025 0.00024 1.80735 A44 2.10071 -0.00004 0.00000 -0.00072 -0.00071 2.10000 A45 2.06829 0.00001 0.00000 0.00029 0.00029 2.06858 A46 1.78063 -0.00006 0.00000 0.00031 0.00031 1.78093 A47 1.57996 0.00006 0.00000 0.00030 0.00031 1.58028 A48 1.99149 0.00003 0.00000 0.00002 0.00002 1.99151 A49 1.87852 0.00006 0.00000 0.00032 0.00031 1.87883 A50 2.26401 0.00003 0.00000 -0.00057 -0.00057 2.26344 A51 2.14062 -0.00009 0.00000 0.00026 0.00026 2.14088 A52 1.87786 0.00001 0.00000 -0.00040 -0.00040 1.87745 A53 2.26415 0.00006 0.00000 0.00028 0.00029 2.26444 A54 2.14116 -0.00007 0.00000 0.00012 0.00012 2.14128 A55 1.89519 -0.00052 0.00000 -0.00014 -0.00013 1.89506 D1 -1.17638 0.00018 0.00000 0.01652 0.01655 -1.15983 D2 -1.66316 0.00015 0.00000 0.00333 0.00332 -1.65984 D3 1.10288 0.00005 0.00000 0.00182 0.00183 1.10471 D4 0.79825 0.00002 0.00000 0.01514 0.01515 0.81340 D5 0.31147 -0.00001 0.00000 0.00195 0.00192 0.31339 D6 3.07751 -0.00011 0.00000 0.00043 0.00043 3.07794 D7 -2.88471 0.00009 0.00000 0.01571 0.01574 -2.86897 D8 2.91169 0.00006 0.00000 0.00252 0.00251 2.91420 D9 -0.60545 -0.00003 0.00000 0.00101 0.00102 -0.60443 D10 0.02841 -0.00006 0.00000 -0.00343 -0.00343 0.02498 D11 2.20909 -0.00008 0.00000 -0.00323 -0.00323 2.20585 D12 -2.06493 -0.00008 0.00000 -0.00350 -0.00350 -2.06843 D13 -2.15649 0.00002 0.00000 -0.00348 -0.00347 -2.15995 D14 0.02419 0.00001 0.00000 -0.00327 -0.00327 0.02092 D15 2.03336 0.00001 0.00000 -0.00355 -0.00354 2.02982 D16 2.11934 0.00002 0.00000 -0.00329 -0.00329 2.11605 D17 -1.98317 0.00001 0.00000 -0.00309 -0.00309 -1.98626 D18 0.02601 0.00001 0.00000 -0.00336 -0.00336 0.02264 D19 -1.93906 0.00001 0.00000 -0.01141 -0.01143 -1.95050 D20 0.32880 -0.00012 0.00000 -0.01115 -0.01118 0.31762 D21 2.21386 0.00008 0.00000 -0.01127 -0.01130 2.20256 D22 -1.08651 0.00009 0.00000 -0.00157 -0.00156 -1.08807 D23 1.18136 -0.00004 0.00000 -0.00131 -0.00131 1.18005 D24 3.06642 0.00016 0.00000 -0.00143 -0.00143 3.06499 D25 1.90464 0.00005 0.00000 0.00052 0.00052 1.90517 D26 -2.11067 -0.00007 0.00000 0.00077 0.00077 -2.10990 D27 -0.22561 0.00013 0.00000 0.00065 0.00065 -0.22496 D28 -1.13161 0.00001 0.00000 0.00172 0.00169 -1.12992 D29 -3.10236 0.00009 0.00000 0.00151 0.00149 -3.10087 D30 0.58116 0.00009 0.00000 0.00232 0.00229 0.58346 D31 1.53990 -0.00011 0.00000 0.00036 0.00037 1.54028 D32 -0.43085 -0.00003 0.00000 0.00015 0.00017 -0.43067 D33 -3.03050 -0.00003 0.00000 0.00095 0.00098 -3.02953 D34 1.63340 -0.00009 0.00000 0.00052 0.00051 1.63390 D35 -0.33735 -0.00001 0.00000 0.00031 0.00031 -0.33705 D36 -2.93701 -0.00001 0.00000 0.00112 0.00111 -2.93590 D37 0.87177 -0.00012 0.00000 -0.00042 -0.00043 0.87133 D38 -1.09148 -0.00010 0.00000 -0.00109 -0.00109 -1.09256 D39 2.58547 -0.00010 0.00000 -0.00134 -0.00134 2.58414 D40 1.65623 -0.00005 0.00000 0.00065 0.00064 1.65687 D41 -0.30701 -0.00002 0.00000 -0.00001 -0.00002 -0.30703 D42 -2.91325 -0.00003 0.00000 -0.00026 -0.00027 -2.91351 D43 -1.12728 -0.00003 0.00000 0.00120 0.00119 -1.12608 D44 -3.09052 0.00000 0.00000 0.00054 0.00054 -3.08998 D45 0.58643 0.00000 0.00000 0.00029 0.00029 0.58672 D46 -1.71077 0.00005 0.00000 0.00362 0.00364 -1.70713 D47 0.65150 -0.00003 0.00000 0.00276 0.00277 0.65427 D48 2.71030 -0.00015 0.00000 0.00493 0.00494 2.71524 D49 2.93970 0.00002 0.00000 0.01342 0.01342 2.95312 D50 -0.98121 -0.00006 0.00000 0.01256 0.01255 -0.96866 D51 1.07759 -0.00019 0.00000 0.01473 0.01472 1.09231 D52 0.55446 0.00007 0.00000 0.00217 0.00219 0.55665 D53 2.91674 -0.00001 0.00000 0.00131 0.00131 2.91805 D54 -1.30765 -0.00014 0.00000 0.00348 0.00349 -1.30416 D55 3.07730 -0.00001 0.00000 0.00130 0.00129 3.07859 D56 -0.60353 0.00004 0.00000 0.00132 0.00132 -0.60221 D57 1.09961 0.00008 0.00000 0.00205 0.00206 1.10167 D58 0.80334 -0.00002 0.00000 -0.00479 -0.00479 0.79855 D59 -2.87749 0.00003 0.00000 -0.00477 -0.00476 -2.88225 D60 -1.17434 0.00007 0.00000 -0.00403 -0.00402 -1.17836 D61 0.29472 -0.00002 0.00000 0.00175 0.00175 0.29647 D62 2.89708 0.00003 0.00000 0.00177 0.00178 2.89886 D63 -1.68296 0.00006 0.00000 0.00251 0.00251 -1.68044 D64 0.46447 0.00001 0.00000 -0.00017 -0.00021 0.46426 D65 -1.60409 -0.00014 0.00000 0.00342 0.00341 -1.60068 D66 1.53851 -0.00029 0.00000 0.00240 0.00239 1.54090 D67 2.07107 0.00013 0.00000 -0.00320 -0.00321 2.06786 D68 0.00252 -0.00002 0.00000 0.00040 0.00040 0.00292 D69 -3.13807 -0.00017 0.00000 -0.00062 -0.00062 -3.13869 D70 -1.06853 0.00020 0.00000 -0.00374 -0.00375 -1.07228 D71 -3.13708 0.00005 0.00000 -0.00014 -0.00014 -3.13722 D72 0.00551 -0.00009 0.00000 -0.00116 -0.00115 0.00436 D73 -1.60416 -0.00002 0.00000 0.00295 0.00296 -1.60120 D74 1.52811 -0.00002 0.00000 0.00359 0.00360 1.53171 D75 3.13023 0.00014 0.00000 0.00063 0.00063 3.13086 D76 -0.02068 0.00015 0.00000 0.00128 0.00127 -0.01941 D77 -0.01316 0.00008 0.00000 0.00112 0.00112 -0.01205 D78 3.11911 0.00008 0.00000 0.00176 0.00176 3.12087 D79 1.54527 -0.00001 0.00000 0.00514 0.00515 1.55042 D80 -1.58989 -0.00005 0.00000 0.00485 0.00486 -1.58504 D81 0.00391 0.00008 0.00000 0.00082 0.00081 0.00472 D82 -3.13126 0.00003 0.00000 0.00052 0.00052 -3.13074 D83 -3.13678 -0.00005 0.00000 -0.00010 -0.00011 -3.13689 D84 0.01124 -0.00010 0.00000 -0.00040 -0.00040 0.01084 D85 0.03238 -0.00008 0.00000 -0.00383 -0.00384 0.02854 D86 2.22542 -0.00015 0.00000 -0.00439 -0.00440 2.22102 D87 -2.05405 -0.00011 0.00000 -0.00426 -0.00427 -2.05832 D88 -2.15101 -0.00002 0.00000 -0.00362 -0.00362 -2.15463 D89 0.04203 -0.00008 0.00000 -0.00418 -0.00418 0.03785 D90 2.04574 -0.00004 0.00000 -0.00405 -0.00405 2.04169 D91 2.12374 -0.00003 0.00000 -0.00370 -0.00370 2.12004 D92 -1.96641 -0.00010 0.00000 -0.00425 -0.00426 -1.97066 D93 0.03730 -0.00006 0.00000 -0.00412 -0.00412 0.03318 D94 0.01553 -0.00004 0.00000 -0.00059 -0.00059 0.01494 D95 -3.11755 -0.00004 0.00000 -0.00117 -0.00117 -3.11872 D96 -0.01228 -0.00002 0.00000 -0.00009 -0.00009 -0.01236 D97 3.12344 0.00002 0.00000 0.00018 0.00018 3.12363 Item Value Threshold Converged? Maximum Force 0.002562 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.032657 0.001800 NO RMS Displacement 0.008217 0.001200 NO Predicted change in Energy=-5.519174D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889869 -1.373443 0.482805 2 6 0 -0.526026 -1.436744 0.205275 3 6 0 -0.977819 1.337212 0.748221 4 6 0 -2.233534 0.761295 0.926771 5 1 0 -2.611273 -1.564421 -0.307700 6 1 0 -2.234988 -1.639806 1.478161 7 1 0 -3.041970 1.006374 0.242636 8 1 0 -2.557420 0.508271 1.932841 9 6 0 2.345799 -0.279678 -2.403528 10 1 0 2.478955 -1.305437 -2.721306 11 6 0 1.560267 0.679624 -2.906001 12 1 0 0.876311 0.647722 -3.744359 13 1 0 -0.766480 1.778336 -0.227180 14 1 0 -0.229369 -1.379108 -0.843682 15 6 0 0.111863 1.015043 1.556442 16 1 0 1.085836 1.446538 1.341130 17 1 0 -0.059789 0.792566 2.606044 18 6 0 0.441240 -1.128624 1.160404 19 1 0 1.496293 -1.151609 0.900135 20 1 0 0.235697 -1.363133 2.201461 21 6 0 3.084301 0.289952 -1.240804 22 6 0 1.759282 1.914205 -2.095613 23 8 0 2.699927 1.622479 -1.107981 24 8 0 3.869711 -0.233178 -0.502513 25 8 0 1.244829 2.990733 -2.201149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.872269 2.862471 0.000000 4 C 2.207332 2.875329 1.392976 0.000000 5 H 1.087104 2.151209 3.493223 2.659992 0.000000 6 H 1.086641 2.140566 3.312993 2.463599 1.826629 7 H 2.654909 3.507164 2.150765 1.087048 2.664086 8 H 2.467605 3.300626 2.141403 1.086784 3.052700 9 C 5.241004 4.048707 4.857395 5.757153 5.533138 10 H 5.418263 4.196668 5.565114 6.307726 5.639413 11 C 5.253811 4.302519 4.497515 5.393491 5.402652 12 H 5.441119 4.680935 4.908815 5.612797 5.372843 13 H 3.420496 3.252933 1.091174 2.125612 3.818870 14 H 2.125291 1.091622 3.236159 3.425275 2.448486 15 C 3.296132 2.871204 1.394425 2.441672 4.188571 16 H 4.188536 3.493076 2.149923 3.414597 5.045109 17 H 3.542447 3.309213 2.142645 2.747017 4.533802 18 C 2.439907 1.393848 2.874712 3.283412 3.415125 19 H 3.418986 2.157290 3.512626 4.191840 4.301322 20 H 2.733481 2.137849 3.297938 3.497875 3.800216 21 C 5.520877 4.255242 4.642607 5.761937 6.062091 22 C 5.547357 4.663216 3.988990 5.138735 5.865085 23 O 5.707221 4.635759 4.129489 5.405636 6.245448 24 O 5.953471 4.612161 5.246809 6.346765 6.619162 25 O 6.006327 5.341288 4.046366 5.182016 6.261317 6 7 8 9 10 6 H 0.000000 7 H 3.029853 0.000000 8 H 2.219219 1.827481 0.000000 9 C 6.156384 6.138743 6.592914 0.000000 10 H 6.322071 6.679075 7.093356 1.082079 0.000000 11 C 6.245366 5.585810 6.356029 1.337834 2.195123 12 H 6.495204 5.601579 6.636306 2.194834 2.725791 13 H 4.092481 2.448369 3.079971 4.319513 5.124760 14 H 3.079193 3.844651 4.085475 3.205207 3.296348 15 C 3.544300 3.416551 2.742912 4.727381 5.411735 16 H 4.535655 4.294091 3.808383 4.311588 5.100739 17 H 3.452542 3.811144 2.602343 5.659714 6.263185 18 C 2.743077 4.187274 3.502577 4.129124 4.387621 19 H 3.807217 5.068040 4.500475 3.520811 3.755545 20 H 2.589207 4.493847 3.372805 5.179993 5.410099 21 C 6.277864 6.343899 6.476782 1.490568 2.259115 22 C 6.430945 5.416973 6.069515 2.291711 3.357904 23 O 6.456316 5.930695 6.174768 2.328530 3.350274 24 O 6.570313 7.061379 6.912938 2.436868 2.829662 25 O 6.862094 5.318498 6.140814 3.456687 4.500079 11 12 13 14 15 11 C 0.000000 12 H 1.082432 0.000000 13 H 3.714432 4.043217 0.000000 14 H 3.419697 3.707356 3.261597 0.000000 15 C 4.703592 5.368221 2.129649 3.407197 0.000000 16 H 4.341816 5.152107 2.449645 3.806237 1.086817 17 H 5.746301 6.420661 3.081933 4.079894 1.086566 18 C 4.588860 5.234634 3.440115 2.128102 2.204687 19 H 4.224237 5.019292 3.869826 2.463851 2.653633 20 H 5.658048 6.309255 4.095300 3.080493 2.467206 21 C 2.290722 3.357233 4.251028 3.731471 4.145567 22 C 1.490143 2.258757 3.144675 4.045735 4.106092 23 O 2.328235 3.350555 3.579955 4.202398 3.763802 24 O 3.455936 4.499555 5.061251 4.269895 4.463045 25 O 2.436708 2.829665 3.067870 4.807440 4.393910 16 17 18 19 20 16 H 0.000000 17 H 1.827606 0.000000 18 C 2.660757 2.455987 0.000000 19 H 2.667081 3.018498 1.086924 0.000000 20 H 3.058947 2.213151 1.086758 1.824087 0.000000 21 C 3.463804 4.993612 3.842386 3.030427 4.764076 22 C 3.533192 5.164560 4.647332 4.294518 5.614900 23 O 2.938433 4.700933 4.220877 3.629990 5.093006 24 O 3.737703 5.114317 3.914272 2.905865 4.668440 25 O 3.867500 5.444545 5.377257 5.180752 6.273553 21 22 23 24 25 21 C 0.000000 22 C 2.263752 0.000000 23 O 1.393202 1.394753 0.000000 24 O 1.198168 3.406337 2.275620 0.000000 25 O 3.405898 1.197795 2.276939 4.490988 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.158357 -0.545928 -1.192744 2 6 0 -1.945728 -1.158676 -0.884251 3 6 0 -1.902545 1.246192 0.667679 4 6 0 -3.136687 1.295890 0.023625 5 1 0 -3.328786 -0.159635 -2.194505 6 1 0 -4.058021 -0.877453 -0.681387 7 1 0 -3.324758 2.062019 -0.724271 8 1 0 -4.022304 0.962878 0.558306 9 6 0 2.075625 -0.816778 -1.206517 10 1 0 2.098903 -1.658890 -1.885633 11 6 0 1.984563 0.492602 -1.465426 12 1 0 1.910920 1.008562 -2.414120 13 1 0 -1.074942 1.781993 0.200079 14 1 0 -1.106967 -0.966364 -1.555917 15 6 0 -1.582803 0.251005 1.590603 16 1 0 -0.586150 0.220246 2.022930 17 1 0 -2.365487 -0.138666 2.235729 18 6 0 -1.644973 -1.604572 0.401648 19 1 0 -0.674628 -2.044430 0.616965 20 1 0 -2.452546 -1.986351 1.020608 21 6 0 2.145963 -0.991420 0.272112 22 6 0 1.997998 1.224326 -0.167379 23 8 0 2.107222 0.275933 0.849458 24 8 0 2.214831 -1.996000 0.921483 25 8 0 1.926250 2.400099 0.049698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0697307 0.4865044 0.4259194 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 754.8409659603 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001240 -0.001156 -0.000725 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834246389 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 -0.000041268 -0.000088020 0.000103088 2 6 0.000070980 -0.000369810 0.000311220 3 6 -0.000127626 -0.000093776 0.000247026 4 6 0.000044898 0.000242727 -0.000030203 5 1 0.000040484 0.000051497 -0.000042547 6 1 -0.000002067 -0.000021562 -0.000023365 7 1 0.000004362 0.000036834 0.000008730 8 1 0.000007093 0.000006335 -0.000012867 9 6 -0.000963025 0.001971781 -0.001024948 10 1 -0.000207222 -0.000101435 0.000021902 11 6 0.001500622 -0.001645864 0.000131491 12 1 0.000137337 -0.000073781 0.000113379 13 1 0.000200896 0.000048023 0.000090792 14 1 -0.000042471 -0.000024032 0.000004937 15 6 -0.000143964 0.000381382 -0.000124691 16 1 0.000036794 -0.000012155 0.000045390 17 1 -0.000101050 -0.000031187 -0.000013381 18 6 -0.000133477 -0.000190818 -0.000107976 19 1 -0.000009915 0.000063039 -0.000147326 20 1 0.000101876 -0.000005174 0.000018023 21 6 -0.000243525 -0.000189275 -0.000005264 22 6 -0.000278761 -0.000164102 0.000233178 23 8 -0.000121269 0.000132325 0.000083422 24 8 0.000203123 0.000024400 0.000107323 25 8 0.000067176 0.000052647 0.000012670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001971781 RMS 0.000400945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985138 RMS 0.000175668 Search for a saddle point. Step number 134 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 124 125 127 128 129 130 131 132 133 134 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01462 0.00060 0.00138 0.00290 0.00724 Eigenvalues --- 0.00895 0.01083 0.01332 0.01455 0.01706 Eigenvalues --- 0.01945 0.02630 0.02783 0.03174 0.03329 Eigenvalues --- 0.03901 0.04078 0.04201 0.04487 0.04552 Eigenvalues --- 0.05073 0.05155 0.05331 0.05421 0.05658 Eigenvalues --- 0.05783 0.05980 0.06265 0.06696 0.06919 Eigenvalues --- 0.07073 0.07316 0.07770 0.09406 0.10070 Eigenvalues --- 0.10273 0.10699 0.10809 0.13721 0.14171 Eigenvalues --- 0.15863 0.17186 0.17874 0.19749 0.21696 Eigenvalues --- 0.23911 0.27851 0.28060 0.28179 0.28262 Eigenvalues --- 0.28578 0.28885 0.29085 0.29239 0.29336 Eigenvalues --- 0.29369 0.29371 0.30088 0.30185 0.31849 Eigenvalues --- 0.32481 0.36147 0.38376 0.42432 0.42796 Eigenvalues --- 0.43923 0.71848 0.80703 4.50295 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.39546 -0.27445 0.21624 0.20683 0.20533 D19 R9 D39 D45 D36 1 0.20356 0.18913 -0.17183 -0.16897 0.15885 RFO step: Lambda0=2.225855172D-07 Lambda=-1.78463607D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01957611 RMS(Int)= 0.00016020 Iteration 2 RMS(Cart)= 0.00016847 RMS(Int)= 0.00007664 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00003 0.00000 -0.00064 -0.00067 2.63216 R2 4.17125 0.00021 0.00000 -0.00229 -0.00222 4.16903 R3 2.05433 0.00000 0.00000 0.00011 0.00011 2.05444 R4 2.05345 -0.00002 0.00000 -0.00032 -0.00032 2.05313 R5 7.65095 0.00017 0.00000 0.06985 0.06984 7.72079 R6 2.06287 -0.00002 0.00000 0.00003 0.00003 2.06289 R7 2.63399 -0.00016 0.00000 0.00086 0.00084 2.63483 R8 2.63234 -0.00010 0.00000 -0.00097 -0.00090 2.63144 R9 8.49907 0.00018 0.00000 0.01018 0.01021 8.50928 R10 2.06202 -0.00002 0.00000 -0.00001 -0.00001 2.06201 R11 2.63508 -0.00023 0.00000 -0.00003 -0.00007 2.63501 R12 2.05422 0.00000 0.00000 -0.00003 -0.00003 2.05420 R13 2.05372 -0.00002 0.00000 -0.00021 -0.00021 2.05352 R14 2.04483 0.00006 0.00000 0.00131 0.00131 2.04614 R15 2.52814 -0.00199 0.00000 -0.00101 -0.00096 2.52718 R16 2.81677 0.00013 0.00000 -0.00051 -0.00052 2.81624 R17 2.04550 -0.00017 0.00000 -0.00192 -0.00192 2.04358 R18 2.81596 0.00014 0.00000 0.00031 0.00029 2.81626 R19 2.05379 0.00002 0.00000 -0.00003 -0.00003 2.05376 R20 2.05331 0.00001 0.00000 0.00018 0.00018 2.05349 R21 4.16625 0.00026 0.00000 -0.00789 -0.00804 4.15822 R22 2.05399 0.00002 0.00000 0.00016 0.00016 2.05415 R23 2.05367 0.00000 0.00000 0.00014 0.00014 2.05382 R24 2.63277 -0.00011 0.00000 0.00171 0.00174 2.63451 R25 2.26421 0.00019 0.00000 0.00096 0.00096 2.26517 R26 2.63570 -0.00025 0.00000 -0.00075 -0.00073 2.63498 R27 2.26350 0.00002 0.00000 0.00040 0.00040 2.26390 A1 1.80947 -0.00008 0.00000 0.00067 0.00047 1.80994 A2 2.09067 -0.00003 0.00000 -0.00064 -0.00059 2.09008 A3 2.07399 0.00004 0.00000 0.00076 0.00075 2.07475 A4 1.78527 -0.00002 0.00000 -0.00058 -0.00056 1.78472 A5 1.57418 0.00009 0.00000 -0.00096 -0.00083 1.57335 A6 1.99572 0.00001 0.00000 0.00036 0.00034 1.99607 A7 2.51448 -0.00008 0.00000 0.01855 0.01817 2.53265 A8 2.04321 -0.00012 0.00000 -0.00033 -0.00052 2.04269 A9 2.13267 0.00010 0.00000 -0.00079 -0.00052 2.13214 A10 0.59700 0.00007 0.00000 0.02674 0.02655 0.62355 A11 1.45668 -0.00007 0.00000 -0.02652 -0.02638 1.43030 A12 2.04677 0.00000 0.00000 0.00040 0.00036 2.04713 A13 2.15606 0.00005 0.00000 0.02314 0.02302 2.17908 A14 2.04465 0.00004 0.00000 -0.00045 -0.00063 2.04402 A15 2.13487 0.00010 0.00000 -0.00041 -0.00021 2.13467 A16 0.68173 0.00002 0.00000 0.00486 0.00516 0.68689 A17 1.56695 -0.00014 0.00000 -0.01960 -0.01957 1.54738 A18 2.04897 -0.00014 0.00000 0.00056 0.00053 2.04951 A19 1.80669 0.00001 0.00000 -0.00018 -0.00024 1.80645 A20 1.77955 -0.00002 0.00000 0.00085 0.00082 1.78038 A21 1.57823 0.00003 0.00000 -0.00170 -0.00162 1.57660 A22 2.09040 -0.00001 0.00000 0.00027 0.00027 2.09067 A23 2.07553 -0.00001 0.00000 0.00001 0.00003 2.07556 A24 1.99705 0.00000 0.00000 0.00020 0.00019 1.99724 A25 1.57640 -0.00001 0.00000 0.00412 0.00418 1.58058 A26 1.60125 0.00015 0.00000 -0.00707 -0.00705 1.59420 A27 1.52880 -0.00023 0.00000 0.00528 0.00520 1.53400 A28 2.26749 -0.00014 0.00000 -0.00038 -0.00039 2.26711 A29 2.12984 -0.00008 0.00000 -0.00039 -0.00039 2.12946 A30 1.88585 0.00022 0.00000 0.00077 0.00078 1.88662 A31 1.70221 0.00007 0.00000 0.00569 0.00570 1.70791 A32 1.85148 0.00010 0.00000 -0.00634 -0.00640 1.84508 A33 1.06142 -0.00029 0.00000 -0.00198 -0.00190 1.05952 A34 2.26631 -0.00011 0.00000 0.00036 0.00036 2.26667 A35 1.88747 0.00015 0.00000 -0.00025 -0.00025 1.88722 A36 2.12941 -0.00004 0.00000 -0.00011 -0.00012 2.12929 A37 2.08721 -0.00001 0.00000 -0.00038 -0.00036 2.08684 A38 2.07573 0.00001 0.00000 -0.00086 -0.00085 2.07487 A39 1.81036 -0.00005 0.00000 0.00029 0.00019 1.81055 A40 1.99790 0.00001 0.00000 -0.00072 -0.00073 1.99717 A41 1.78909 -0.00001 0.00000 0.00034 0.00034 1.78942 A42 1.56884 0.00004 0.00000 0.00324 0.00332 1.57216 A43 1.80735 -0.00001 0.00000 0.00218 0.00211 1.80946 A44 2.10000 -0.00002 0.00000 -0.00055 -0.00054 2.09946 A45 2.06858 0.00002 0.00000 -0.00013 -0.00013 2.06845 A46 1.78093 -0.00004 0.00000 0.00076 0.00076 1.78169 A47 1.58028 0.00004 0.00000 0.00186 0.00191 1.58219 A48 1.99151 0.00001 0.00000 -0.00186 -0.00187 1.98964 A49 1.87883 -0.00003 0.00000 -0.00054 -0.00056 1.87828 A50 2.26344 0.00012 0.00000 0.00120 0.00121 2.26466 A51 2.14088 -0.00009 0.00000 -0.00066 -0.00065 2.14023 A52 1.87745 0.00005 0.00000 0.00036 0.00034 1.87779 A53 2.26444 0.00005 0.00000 -0.00028 -0.00027 2.26417 A54 2.14128 -0.00010 0.00000 -0.00008 -0.00007 2.14121 A55 1.89506 -0.00040 0.00000 -0.00031 -0.00029 1.89477 D1 -1.15983 0.00013 0.00000 0.03253 0.03271 -1.12712 D2 -1.65984 0.00008 0.00000 0.00025 0.00022 -1.65962 D3 1.10471 0.00001 0.00000 -0.00183 -0.00174 1.10297 D4 0.81340 0.00003 0.00000 0.03195 0.03205 0.84546 D5 0.31339 -0.00001 0.00000 -0.00033 -0.00044 0.31296 D6 3.07794 -0.00009 0.00000 -0.00240 -0.00240 3.07554 D7 -2.86897 0.00006 0.00000 0.03303 0.03317 -2.83580 D8 2.91420 0.00002 0.00000 0.00075 0.00068 2.91489 D9 -0.60443 -0.00006 0.00000 -0.00132 -0.00128 -0.60571 D10 0.02498 -0.00005 0.00000 -0.00197 -0.00195 0.02303 D11 2.20585 -0.00006 0.00000 -0.00137 -0.00139 2.20447 D12 -2.06843 -0.00005 0.00000 -0.00148 -0.00149 -2.06992 D13 -2.15995 0.00003 0.00000 -0.00128 -0.00124 -2.16119 D14 0.02092 0.00002 0.00000 -0.00068 -0.00068 0.02025 D15 2.02982 0.00003 0.00000 -0.00079 -0.00078 2.02905 D16 2.11605 0.00000 0.00000 -0.00136 -0.00133 2.11472 D17 -1.98626 -0.00001 0.00000 -0.00076 -0.00077 -1.98702 D18 0.02264 0.00000 0.00000 -0.00087 -0.00087 0.02178 D19 -1.95050 0.00003 0.00000 -0.02701 -0.02710 -1.97759 D20 0.31762 -0.00011 0.00000 -0.02744 -0.02754 0.29008 D21 2.20256 0.00010 0.00000 -0.02632 -0.02645 2.17611 D22 -1.08807 0.00007 0.00000 -0.00376 -0.00372 -1.09179 D23 1.18005 -0.00007 0.00000 -0.00419 -0.00417 1.17588 D24 3.06499 0.00015 0.00000 -0.00307 -0.00308 3.06191 D25 1.90517 0.00007 0.00000 0.00082 0.00086 1.90603 D26 -2.10990 -0.00007 0.00000 0.00039 0.00042 -2.10948 D27 -0.22496 0.00014 0.00000 0.00150 0.00151 -0.22346 D28 -1.12992 0.00002 0.00000 0.00352 0.00336 -1.12657 D29 -3.10087 0.00009 0.00000 0.00123 0.00112 -3.09976 D30 0.58346 0.00007 0.00000 0.00694 0.00681 0.59026 D31 1.54028 -0.00009 0.00000 0.00045 0.00055 1.54083 D32 -0.43067 -0.00002 0.00000 -0.00183 -0.00169 -0.43236 D33 -3.02953 -0.00004 0.00000 0.00388 0.00400 -3.02552 D34 1.63390 -0.00008 0.00000 0.00129 0.00121 1.63511 D35 -0.33705 -0.00001 0.00000 -0.00099 -0.00103 -0.33808 D36 -2.93590 -0.00003 0.00000 0.00471 0.00466 -2.93124 D37 0.87133 -0.00008 0.00000 -0.00692 -0.00698 0.86435 D38 -1.09256 -0.00007 0.00000 -0.00799 -0.00798 -1.10054 D39 2.58414 -0.00005 0.00000 -0.00904 -0.00905 2.57509 D40 1.65687 -0.00003 0.00000 0.00018 0.00008 1.65695 D41 -0.30703 -0.00002 0.00000 -0.00089 -0.00092 -0.30795 D42 -2.91351 0.00000 0.00000 -0.00194 -0.00199 -2.91550 D43 -1.12608 -0.00001 0.00000 0.00100 0.00093 -1.12516 D44 -3.08998 0.00000 0.00000 -0.00007 -0.00007 -3.09005 D45 0.58672 0.00002 0.00000 -0.00112 -0.00114 0.58558 D46 -1.70713 0.00000 0.00000 0.00826 0.00836 -1.69878 D47 0.65427 -0.00003 0.00000 0.00872 0.00878 0.66305 D48 2.71524 -0.00014 0.00000 0.01158 0.01169 2.72693 D49 2.95312 -0.00001 0.00000 0.03386 0.03379 2.98690 D50 -0.96866 -0.00005 0.00000 0.03432 0.03421 -0.93445 D51 1.09231 -0.00015 0.00000 0.03718 0.03712 1.12943 D52 0.55665 0.00004 0.00000 0.00352 0.00357 0.56022 D53 2.91805 0.00001 0.00000 0.00398 0.00399 2.92205 D54 -1.30416 -0.00010 0.00000 0.00685 0.00690 -1.29726 D55 3.07859 -0.00001 0.00000 0.00211 0.00209 3.08068 D56 -0.60221 0.00002 0.00000 -0.00208 -0.00207 -0.60428 D57 1.10167 0.00004 0.00000 0.00166 0.00171 1.10339 D58 0.79855 0.00000 0.00000 -0.01148 -0.01149 0.78706 D59 -2.88225 0.00003 0.00000 -0.01566 -0.01565 -2.89790 D60 -1.17836 0.00004 0.00000 -0.01192 -0.01186 -1.19023 D61 0.29647 -0.00002 0.00000 0.00313 0.00317 0.29964 D62 2.89886 0.00002 0.00000 -0.00105 -0.00099 2.89786 D63 -1.68044 0.00003 0.00000 0.00268 0.00279 -1.67765 D64 0.46426 0.00002 0.00000 -0.00027 -0.00043 0.46383 D65 -1.60068 -0.00013 0.00000 0.00281 0.00273 -1.59795 D66 1.54090 -0.00027 0.00000 -0.00064 -0.00072 1.54018 D67 2.06786 0.00013 0.00000 -0.00084 -0.00090 2.06696 D68 0.00292 -0.00003 0.00000 0.00225 0.00225 0.00517 D69 -3.13869 -0.00016 0.00000 -0.00120 -0.00119 -3.13988 D70 -1.07228 0.00021 0.00000 -0.00354 -0.00361 -1.07589 D71 -3.13722 0.00006 0.00000 -0.00046 -0.00046 -3.13768 D72 0.00436 -0.00007 0.00000 -0.00391 -0.00390 0.00045 D73 -1.60120 -0.00001 0.00000 0.00954 0.00955 -1.59165 D74 1.53171 -0.00003 0.00000 0.01027 0.01028 1.54199 D75 3.13086 0.00014 0.00000 0.00135 0.00134 3.13221 D76 -0.01941 0.00013 0.00000 0.00208 0.00207 -0.01733 D77 -0.01205 0.00006 0.00000 0.00380 0.00379 -0.00825 D78 3.12087 0.00005 0.00000 0.00453 0.00453 3.12540 D79 1.55042 -0.00004 0.00000 0.00904 0.00907 1.55950 D80 -1.58504 -0.00006 0.00000 0.00840 0.00843 -1.57661 D81 0.00472 0.00006 0.00000 0.00278 0.00277 0.00749 D82 -3.13074 0.00004 0.00000 0.00214 0.00213 -3.12862 D83 -3.13689 -0.00006 0.00000 -0.00034 -0.00035 -3.13724 D84 0.01084 -0.00008 0.00000 -0.00098 -0.00099 0.00985 D85 0.02854 -0.00006 0.00000 -0.00303 -0.00304 0.02551 D86 2.22102 -0.00010 0.00000 -0.00235 -0.00238 2.21864 D87 -2.05832 -0.00008 0.00000 -0.00374 -0.00376 -2.06208 D88 -2.15463 -0.00002 0.00000 -0.00289 -0.00287 -2.15750 D89 0.03785 -0.00007 0.00000 -0.00221 -0.00221 0.03564 D90 2.04169 -0.00005 0.00000 -0.00360 -0.00359 2.03810 D91 2.12004 -0.00004 0.00000 -0.00297 -0.00296 2.11708 D92 -1.97066 -0.00009 0.00000 -0.00230 -0.00230 -1.97297 D93 0.03318 -0.00007 0.00000 -0.00368 -0.00368 0.02950 D94 0.01494 -0.00003 0.00000 -0.00199 -0.00199 0.01295 D95 -3.11872 -0.00002 0.00000 -0.00267 -0.00267 -3.12139 D96 -0.01236 -0.00002 0.00000 -0.00032 -0.00031 -0.01268 D97 3.12363 0.00000 0.00000 0.00026 0.00027 3.12390 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.078287 0.001800 NO RMS Displacement 0.019624 0.001200 NO Predicted change in Energy=-8.857362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908379 -1.377302 0.504687 2 6 0 -0.549714 -1.444604 0.205346 3 6 0 -0.989324 1.332290 0.737396 4 6 0 -2.242738 0.759848 0.938186 5 1 0 -2.642497 -1.572654 -0.273024 6 1 0 -2.238112 -1.635123 1.507295 7 1 0 -3.061064 1.001864 0.264828 8 1 0 -2.551571 0.512745 1.950323 9 6 0 2.369670 -0.272420 -2.401537 10 1 0 2.508047 -1.296822 -2.723792 11 6 0 1.581884 0.685279 -2.902181 12 1 0 0.899857 0.653893 -3.740820 13 1 0 -0.792168 1.766001 -0.244274 14 1 0 -0.270796 -1.394964 -0.848888 15 6 0 0.111561 1.013180 1.531458 16 1 0 1.082433 1.443257 1.299990 17 1 0 -0.045663 0.799603 2.585259 18 6 0 0.433278 -1.128540 1.142296 19 1 0 1.483892 -1.154039 0.864538 20 1 0 0.246769 -1.359261 2.187853 21 6 0 3.105314 0.295384 -1.236464 22 6 0 1.772060 1.916682 -2.084581 23 8 0 2.712587 1.625772 -1.097136 24 8 0 3.895075 -0.225774 -0.500600 25 8 0 1.251374 2.990874 -2.185650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392877 0.000000 3 C 2.870663 2.861377 0.000000 4 C 2.206157 2.874543 1.392499 0.000000 5 H 1.087164 2.150576 3.491794 2.658459 0.000000 6 H 1.086471 2.140574 3.310250 2.461665 1.826736 7 H 2.654552 3.506512 2.150491 1.087033 2.663198 8 H 2.464922 3.299029 2.140902 1.086674 3.049660 9 C 5.288535 4.085665 4.869378 5.787369 5.598481 10 H 5.471231 4.236931 5.578858 6.341130 5.710556 11 C 5.295557 4.328606 4.502917 5.420490 5.464076 12 H 5.480536 4.698635 4.907509 5.637395 5.434279 13 H 3.418658 3.250988 1.091170 2.124785 3.817219 14 H 2.124654 1.091636 3.235814 3.424238 2.447071 15 C 3.293755 2.869941 1.394387 2.441080 4.186589 16 H 4.187244 3.493120 2.149652 3.413900 5.044323 17 H 3.540820 3.309761 2.142160 2.746192 4.532210 18 C 2.439628 1.394290 2.871136 3.281575 3.414785 19 H 3.418602 2.157432 3.509244 4.190007 4.300740 20 H 2.734600 2.138224 3.297908 3.499991 3.801225 21 C 5.564764 4.297162 4.662334 5.791933 6.120058 22 C 5.576762 4.683230 3.991280 5.156936 5.911474 23 O 5.739130 4.665434 4.141954 5.426565 6.291741 24 O 6.001391 4.662623 5.274235 6.380776 6.678752 25 O 6.025190 5.351097 4.039286 5.190823 6.296519 6 7 8 9 10 6 H 0.000000 7 H 3.028973 0.000000 8 H 2.215371 1.827489 0.000000 9 C 6.194157 6.182732 6.616176 0.000000 10 H 6.367304 6.725384 7.121911 1.082772 0.000000 11 C 6.278544 5.629133 6.376678 1.337324 2.195067 12 H 6.529100 5.644040 6.657431 2.193646 2.725052 13 H 4.089791 2.447648 3.079352 4.336607 5.140068 14 H 3.078897 3.843272 4.083733 3.262343 3.353634 15 C 3.540488 3.416143 2.741926 4.713838 5.402444 16 H 4.532705 4.293595 3.807200 4.278064 5.072596 17 H 3.449164 3.810244 2.600963 5.643686 6.253195 18 C 2.743387 4.185570 3.500864 4.128112 4.390856 19 H 3.807609 5.065984 4.499118 3.497013 3.734352 20 H 2.591118 4.496076 3.375135 5.172082 5.407544 21 C 6.309300 6.385704 6.496400 1.490291 2.259201 22 C 6.449680 5.451211 6.078263 2.291237 3.358106 23 O 6.475022 5.964835 6.183623 2.328559 3.351029 24 O 6.605595 7.104987 6.936259 2.437744 2.830825 25 O 6.871259 5.343980 6.140830 3.456339 4.500351 11 12 13 14 15 11 C 0.000000 12 H 1.081416 0.000000 13 H 3.724050 4.040490 0.000000 14 H 3.460613 3.732494 3.260227 0.000000 15 C 4.682577 5.342978 2.129951 3.407551 0.000000 16 H 4.299096 5.105506 2.450111 3.808465 1.086800 17 H 5.724856 6.398008 3.081793 4.081688 1.086660 18 C 4.578977 5.219155 3.435500 2.128736 2.200435 19 H 4.192954 4.981870 3.864782 2.464306 2.650455 20 H 5.645452 6.295115 4.094129 3.080738 2.465281 21 C 2.290736 3.356243 4.282233 3.795472 4.139949 22 C 1.490299 2.257986 3.159857 4.082548 4.080357 23 O 2.328347 3.349567 3.609756 4.252886 3.748348 24 O 3.456654 4.499352 5.099325 4.340828 4.469815 25 O 2.436888 2.829063 3.073323 4.831097 4.362034 16 17 18 19 20 16 H 0.000000 17 H 1.827240 0.000000 18 C 2.657143 2.455455 0.000000 19 H 2.663970 3.019460 1.087009 0.000000 20 H 3.056263 2.214530 1.086834 1.823116 0.000000 21 C 3.441404 4.978801 3.850433 3.023912 4.757634 22 C 3.486408 5.134139 4.634485 4.267280 5.595714 23 O 2.904639 4.674455 4.218594 3.617348 5.077582 24 O 3.733463 5.109142 3.936767 2.922171 4.671479 25 O 3.817505 5.407914 5.358551 5.151506 6.249835 21 22 23 24 25 21 C 0.000000 22 C 2.263952 0.000000 23 O 1.394123 1.394369 0.000000 24 O 1.198676 3.406803 2.276479 0.000000 25 O 3.406422 1.198005 2.276731 4.491700 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.193161 -0.565283 -1.165302 2 6 0 -1.968828 -1.166209 -0.882455 3 6 0 -1.910077 1.246780 0.654266 4 6 0 -3.158186 1.283566 0.037888 5 1 0 -3.389967 -0.186319 -2.165092 6 1 0 -4.077777 -0.899851 -0.630571 7 1 0 -3.369027 2.043969 -0.709758 8 1 0 -4.028868 0.945942 0.593570 9 6 0 2.089201 -0.817725 -1.204344 10 1 0 2.118892 -1.663348 -1.879944 11 6 0 1.987441 0.489042 -1.469751 12 1 0 1.907280 0.999288 -2.419848 13 1 0 -1.097464 1.785674 0.164464 14 1 0 -1.148334 -0.970948 -1.575515 15 6 0 -1.562511 0.259126 1.575164 16 1 0 -0.556815 0.239598 1.986659 17 1 0 -2.328007 -0.130805 2.240596 18 6 0 -1.633343 -1.599619 0.399594 19 1 0 -0.654099 -2.029456 0.594299 20 1 0 -2.421748 -1.988434 1.038694 21 6 0 2.165681 -0.985118 0.274541 22 6 0 1.994042 1.227093 -0.175059 23 8 0 2.114178 0.285365 0.846206 24 8 0 2.248454 -1.985623 0.929491 25 8 0 1.910415 2.403355 0.036202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0745784 0.4831662 0.4229869 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 754.3016089455 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002422 -0.002004 -0.001953 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834254474 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000094771 -0.000389102 -0.000169337 2 6 0.000094132 -0.000283569 0.000250391 3 6 -0.000398783 0.000124321 0.000005111 4 6 -0.000080211 0.000437121 0.000075759 5 1 0.000027824 0.000013792 0.000027726 6 1 -0.000003149 -0.000074661 0.000069449 7 1 0.000006386 -0.000001345 -0.000017074 8 1 -0.000049440 0.000074315 0.000060454 9 6 -0.000430393 0.000926687 -0.001125641 10 1 -0.000255472 0.000348369 0.000162739 11 6 0.001446744 -0.001203455 0.000797866 12 1 -0.000282050 -0.000108252 -0.000468547 13 1 0.000272339 0.000100598 0.000098043 14 1 0.000035139 0.000022770 -0.000002927 15 6 0.000155017 0.000124029 0.000041290 16 1 0.000053727 -0.000012397 0.000064529 17 1 -0.000082586 -0.000065277 -0.000044084 18 6 0.000012076 -0.000120091 0.000032063 19 1 -0.000030681 0.000022311 -0.000163150 20 1 0.000034423 0.000059082 0.000002819 21 6 0.000285384 -0.000097292 0.000764297 22 6 -0.000347713 0.000238711 0.000019521 23 8 0.000072225 -0.000293078 0.000066229 24 8 -0.000575481 0.000387148 -0.000582748 25 8 0.000135314 -0.000230736 0.000035221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001446744 RMS 0.000361542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477554 RMS 0.000165901 Search for a saddle point. Step number 135 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01465 0.00051 0.00140 0.00305 0.00726 Eigenvalues --- 0.00893 0.01084 0.01324 0.01453 0.01702 Eigenvalues --- 0.01925 0.02613 0.02781 0.03174 0.03327 Eigenvalues --- 0.03903 0.04074 0.04197 0.04481 0.04550 Eigenvalues --- 0.05059 0.05157 0.05321 0.05427 0.05658 Eigenvalues --- 0.05778 0.05986 0.06261 0.06695 0.06914 Eigenvalues --- 0.07070 0.07294 0.07749 0.09405 0.10065 Eigenvalues --- 0.10261 0.10689 0.10815 0.13700 0.14161 Eigenvalues --- 0.15851 0.17146 0.17861 0.19734 0.21697 Eigenvalues --- 0.23908 0.27826 0.28056 0.28178 0.28262 Eigenvalues --- 0.28578 0.28884 0.29085 0.29238 0.29338 Eigenvalues --- 0.29369 0.29371 0.30076 0.30207 0.31852 Eigenvalues --- 0.32481 0.36149 0.38367 0.42433 0.42797 Eigenvalues --- 0.43922 0.71851 0.80703 4.49951 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.39448 -0.27541 0.21632 0.19777 0.19619 D19 R9 D39 D45 D36 1 0.19429 0.19099 -0.17365 -0.16875 0.15815 RFO step: Lambda0=6.151529452D-07 Lambda=-9.93079386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00477570 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001236 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00015 0.00000 -0.00010 -0.00010 2.63206 R2 4.16903 0.00052 0.00000 0.00408 0.00409 4.17312 R3 2.05444 -0.00004 0.00000 -0.00018 -0.00018 2.05426 R4 2.05313 0.00008 0.00000 0.00027 0.00027 2.05340 R5 7.72079 0.00013 0.00000 0.01557 0.01556 7.73635 R6 2.06289 0.00001 0.00000 0.00008 0.00008 2.06297 R7 2.63483 -0.00005 0.00000 -0.00033 -0.00033 2.63450 R8 2.63144 0.00005 0.00000 0.00016 0.00016 2.63161 R9 8.50928 0.00018 0.00000 -0.00768 -0.00767 8.50161 R10 2.06201 0.00000 0.00000 -0.00003 -0.00003 2.06198 R11 2.63501 0.00016 0.00000 0.00030 0.00030 2.63531 R12 2.05420 0.00001 0.00000 0.00000 0.00000 2.05420 R13 2.05352 0.00005 0.00000 0.00011 0.00011 2.05362 R14 2.04614 -0.00041 0.00000 -0.00178 -0.00178 2.04436 R15 2.52718 -0.00148 0.00000 -0.00040 -0.00041 2.52677 R16 2.81624 0.00011 0.00000 0.00057 0.00057 2.81681 R17 2.04358 0.00054 0.00000 0.00244 0.00244 2.04602 R18 2.81626 0.00008 0.00000 0.00006 0.00006 2.81631 R19 2.05376 0.00003 0.00000 0.00005 0.00005 2.05380 R20 2.05349 -0.00002 0.00000 -0.00006 -0.00006 2.05343 R21 4.15822 0.00016 0.00000 0.00432 0.00431 4.16253 R22 2.05415 0.00001 0.00000 -0.00001 -0.00001 2.05414 R23 2.05382 -0.00002 0.00000 -0.00008 -0.00008 2.05374 R24 2.63451 -0.00042 0.00000 -0.00136 -0.00135 2.63316 R25 2.26517 -0.00090 0.00000 -0.00108 -0.00108 2.26409 R26 2.63498 -0.00010 0.00000 0.00057 0.00058 2.63555 R27 2.26390 -0.00027 0.00000 -0.00049 -0.00049 2.26341 A1 1.80994 -0.00007 0.00000 -0.00080 -0.00082 1.80912 A2 2.09008 0.00001 0.00000 0.00117 0.00117 2.09125 A3 2.07475 -0.00001 0.00000 -0.00024 -0.00024 2.07451 A4 1.78472 0.00000 0.00000 -0.00128 -0.00128 1.78344 A5 1.57335 0.00009 0.00000 0.00035 0.00035 1.57370 A6 1.99607 0.00000 0.00000 -0.00006 -0.00006 1.99600 A7 2.53265 -0.00006 0.00000 0.00396 0.00393 2.53658 A8 2.04269 -0.00005 0.00000 0.00110 0.00109 2.04379 A9 2.13214 0.00007 0.00000 -0.00036 -0.00035 2.13180 A10 0.62355 0.00000 0.00000 0.00595 0.00594 0.62949 A11 1.43030 -0.00005 0.00000 -0.00601 -0.00599 1.42431 A12 2.04713 -0.00004 0.00000 -0.00034 -0.00035 2.04678 A13 2.17908 0.00007 0.00000 0.00524 0.00523 2.18431 A14 2.04402 0.00009 0.00000 0.00137 0.00137 2.04539 A15 2.13467 0.00005 0.00000 -0.00032 -0.00032 2.13435 A16 0.68689 0.00000 0.00000 -0.00060 -0.00060 0.68629 A17 1.54738 -0.00014 0.00000 -0.00224 -0.00223 1.54515 A18 2.04951 -0.00015 0.00000 -0.00055 -0.00055 2.04895 A19 1.80645 -0.00004 0.00000 0.00000 0.00000 1.80645 A20 1.78038 0.00000 0.00000 -0.00031 -0.00031 1.78007 A21 1.57660 0.00007 0.00000 -0.00062 -0.00062 1.57598 A22 2.09067 0.00001 0.00000 -0.00010 -0.00010 2.09057 A23 2.07556 -0.00001 0.00000 0.00051 0.00051 2.07607 A24 1.99724 -0.00001 0.00000 0.00007 0.00007 1.99731 A25 1.58058 -0.00001 0.00000 -0.00057 -0.00056 1.58002 A26 1.59420 0.00012 0.00000 -0.00073 -0.00073 1.59347 A27 1.53400 -0.00025 0.00000 0.00117 0.00116 1.53516 A28 2.26711 -0.00007 0.00000 0.00032 0.00031 2.26742 A29 2.12946 -0.00002 0.00000 0.00013 0.00014 2.12959 A30 1.88662 0.00010 0.00000 -0.00045 -0.00045 1.88618 A31 1.70791 0.00008 0.00000 0.00131 0.00132 1.70922 A32 1.84508 0.00010 0.00000 -0.00091 -0.00091 1.84417 A33 1.05952 -0.00025 0.00000 0.00010 0.00011 1.05963 A34 2.26667 -0.00010 0.00000 -0.00025 -0.00025 2.26642 A35 1.88722 0.00012 0.00000 0.00032 0.00032 1.88754 A36 2.12929 -0.00002 0.00000 -0.00007 -0.00007 2.12922 A37 2.08684 0.00001 0.00000 0.00071 0.00071 2.08755 A38 2.07487 0.00001 0.00000 -0.00010 -0.00010 2.07477 A39 1.81055 -0.00001 0.00000 -0.00035 -0.00035 1.81020 A40 1.99717 0.00000 0.00000 0.00026 0.00026 1.99743 A41 1.78942 -0.00003 0.00000 -0.00045 -0.00045 1.78897 A42 1.57216 0.00001 0.00000 -0.00096 -0.00096 1.57120 A43 1.80946 0.00005 0.00000 -0.00054 -0.00054 1.80892 A44 2.09946 -0.00005 0.00000 -0.00030 -0.00030 2.09916 A45 2.06845 0.00001 0.00000 0.00027 0.00026 2.06871 A46 1.78169 -0.00004 0.00000 0.00044 0.00044 1.78214 A47 1.58219 0.00000 0.00000 -0.00116 -0.00116 1.58103 A48 1.98964 0.00004 0.00000 0.00072 0.00072 1.99036 A49 1.87828 0.00007 0.00000 0.00042 0.00042 1.87869 A50 2.26466 -0.00005 0.00000 -0.00089 -0.00088 2.26377 A51 2.14023 -0.00001 0.00000 0.00047 0.00047 2.14070 A52 1.87779 -0.00002 0.00000 -0.00033 -0.00034 1.87745 A53 2.26417 0.00004 0.00000 0.00006 0.00006 2.26423 A54 2.14121 -0.00002 0.00000 0.00028 0.00028 2.14148 A55 1.89477 -0.00027 0.00000 0.00005 0.00005 1.89482 D1 -1.12712 0.00008 0.00000 0.01218 0.01219 -1.11492 D2 -1.65962 0.00007 0.00000 0.00226 0.00225 -1.65737 D3 1.10297 0.00001 0.00000 0.00338 0.00338 1.10635 D4 0.84546 0.00002 0.00000 0.01058 0.01059 0.85604 D5 0.31296 0.00002 0.00000 0.00065 0.00064 0.31360 D6 3.07554 -0.00005 0.00000 0.00178 0.00178 3.07732 D7 -2.83580 0.00002 0.00000 0.01232 0.01234 -2.82346 D8 2.91489 0.00001 0.00000 0.00240 0.00239 2.91727 D9 -0.60571 -0.00005 0.00000 0.00352 0.00352 -0.60219 D10 0.02303 -0.00002 0.00000 -0.00339 -0.00339 0.01964 D11 2.20447 -0.00003 0.00000 -0.00363 -0.00363 2.20083 D12 -2.06992 -0.00002 0.00000 -0.00375 -0.00374 -2.07366 D13 -2.16119 0.00001 0.00000 -0.00377 -0.00376 -2.16496 D14 0.02025 0.00000 0.00000 -0.00401 -0.00401 0.01623 D15 2.02905 0.00001 0.00000 -0.00412 -0.00412 2.02492 D16 2.11472 -0.00001 0.00000 -0.00365 -0.00365 2.11107 D17 -1.98702 -0.00002 0.00000 -0.00390 -0.00390 -1.99092 D18 0.02178 -0.00001 0.00000 -0.00401 -0.00401 0.01777 D19 -1.97759 0.00004 0.00000 -0.00794 -0.00795 -1.98554 D20 0.29008 -0.00003 0.00000 -0.00767 -0.00768 0.28240 D21 2.17611 0.00006 0.00000 -0.00808 -0.00809 2.16801 D22 -1.09179 0.00007 0.00000 0.00186 0.00186 -1.08994 D23 1.17588 0.00000 0.00000 0.00213 0.00212 1.17800 D24 3.06191 0.00009 0.00000 0.00172 0.00171 3.06362 D25 1.90603 0.00005 0.00000 -0.00070 -0.00070 1.90533 D26 -2.10948 -0.00002 0.00000 -0.00043 -0.00043 -2.10992 D27 -0.22346 0.00007 0.00000 -0.00084 -0.00084 -0.22430 D28 -1.12657 -0.00001 0.00000 -0.00050 -0.00051 -1.12707 D29 -3.09976 0.00004 0.00000 -0.00051 -0.00052 -3.10027 D30 0.59026 0.00002 0.00000 -0.00211 -0.00211 0.58815 D31 1.54083 -0.00008 0.00000 -0.00152 -0.00152 1.53931 D32 -0.43236 -0.00004 0.00000 -0.00153 -0.00153 -0.43389 D33 -3.02552 -0.00006 0.00000 -0.00313 -0.00313 -3.02865 D34 1.63511 -0.00007 0.00000 0.00092 0.00093 1.63603 D35 -0.33808 -0.00003 0.00000 0.00091 0.00092 -0.33716 D36 -2.93124 -0.00005 0.00000 -0.00069 -0.00068 -2.93192 D37 0.86435 -0.00007 0.00000 0.00241 0.00242 0.86677 D38 -1.10054 -0.00004 0.00000 0.00285 0.00285 -1.09769 D39 2.57509 -0.00001 0.00000 0.00184 0.00184 2.57693 D40 1.65695 -0.00002 0.00000 0.00250 0.00249 1.65944 D41 -0.30795 0.00000 0.00000 0.00293 0.00293 -0.30502 D42 -2.91550 0.00003 0.00000 0.00192 0.00192 -2.91358 D43 -1.12516 0.00003 0.00000 0.00102 0.00102 -1.12413 D44 -3.09005 0.00005 0.00000 0.00146 0.00146 -3.08859 D45 0.58558 0.00008 0.00000 0.00045 0.00045 0.58603 D46 -1.69878 0.00001 0.00000 0.00053 0.00054 -1.69824 D47 0.66305 -0.00001 0.00000 0.00052 0.00052 0.66357 D48 2.72693 -0.00009 0.00000 0.00088 0.00089 2.72782 D49 2.98690 -0.00006 0.00000 0.00489 0.00489 2.99179 D50 -0.93445 -0.00008 0.00000 0.00488 0.00488 -0.92958 D51 1.12943 -0.00016 0.00000 0.00524 0.00524 1.13467 D52 0.56022 -0.00001 0.00000 0.00097 0.00098 0.56120 D53 2.92205 -0.00003 0.00000 0.00096 0.00097 2.92301 D54 -1.29726 -0.00011 0.00000 0.00133 0.00133 -1.29593 D55 3.08068 0.00000 0.00000 0.00136 0.00135 3.08203 D56 -0.60428 0.00004 0.00000 0.00319 0.00319 -0.60110 D57 1.10339 0.00005 0.00000 0.00182 0.00181 1.10520 D58 0.78706 0.00000 0.00000 -0.00342 -0.00342 0.78365 D59 -2.89790 0.00004 0.00000 -0.00159 -0.00158 -2.89948 D60 -1.19023 0.00004 0.00000 -0.00296 -0.00296 -1.19318 D61 0.29964 0.00000 0.00000 -0.00049 -0.00049 0.29915 D62 2.89786 0.00004 0.00000 0.00134 0.00134 2.89920 D63 -1.67765 0.00005 0.00000 -0.00003 -0.00003 -1.67769 D64 0.46383 0.00002 0.00000 0.00017 0.00016 0.46399 D65 -1.59795 -0.00015 0.00000 0.00028 0.00027 -1.59768 D66 1.54018 -0.00022 0.00000 0.00066 0.00065 1.54083 D67 2.06696 0.00011 0.00000 -0.00117 -0.00117 2.06579 D68 0.00517 -0.00006 0.00000 -0.00106 -0.00106 0.00411 D69 -3.13988 -0.00013 0.00000 -0.00068 -0.00067 -3.14056 D70 -1.07589 0.00024 0.00000 -0.00081 -0.00082 -1.07671 D71 -3.13768 0.00007 0.00000 -0.00070 -0.00070 -3.13838 D72 0.00045 0.00000 0.00000 -0.00032 -0.00032 0.00013 D73 -1.59165 -0.00005 0.00000 0.00076 0.00077 -1.59089 D74 1.54199 -0.00005 0.00000 0.00149 0.00149 1.54348 D75 3.13221 0.00011 0.00000 0.00071 0.00071 3.13291 D76 -0.01733 0.00011 0.00000 0.00143 0.00143 -0.01590 D77 -0.00825 0.00000 0.00000 0.00039 0.00038 -0.00787 D78 3.12540 -0.00001 0.00000 0.00111 0.00111 3.12651 D79 1.55950 -0.00006 0.00000 0.00157 0.00157 1.56107 D80 -1.57661 -0.00003 0.00000 0.00201 0.00202 -1.57459 D81 0.00749 0.00000 0.00000 0.00015 0.00015 0.00763 D82 -3.12862 0.00003 0.00000 0.00059 0.00059 -3.12803 D83 -3.13724 -0.00006 0.00000 0.00049 0.00049 -3.13675 D84 0.00985 -0.00004 0.00000 0.00094 0.00093 0.01078 D85 0.02551 -0.00004 0.00000 -0.00263 -0.00264 0.02287 D86 2.21864 -0.00009 0.00000 -0.00300 -0.00300 2.21564 D87 -2.06208 -0.00005 0.00000 -0.00250 -0.00250 -2.06458 D88 -2.15750 -0.00003 0.00000 -0.00307 -0.00307 -2.16057 D89 0.03564 -0.00008 0.00000 -0.00344 -0.00344 0.03220 D90 2.03810 -0.00004 0.00000 -0.00293 -0.00293 2.03517 D91 2.11708 -0.00003 0.00000 -0.00306 -0.00306 2.11402 D92 -1.97297 -0.00009 0.00000 -0.00343 -0.00343 -1.97639 D93 0.02950 -0.00005 0.00000 -0.00292 -0.00292 0.02657 D94 0.01295 0.00000 0.00000 -0.00029 -0.00029 0.01266 D95 -3.12139 0.00000 0.00000 -0.00094 -0.00094 -3.12233 D96 -0.01268 0.00000 0.00000 0.00010 0.00010 -0.01258 D97 3.12390 -0.00002 0.00000 -0.00031 -0.00031 3.12360 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.022329 0.001800 NO RMS Displacement 0.004776 0.001200 NO Predicted change in Energy=-4.663563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912204 -1.380116 0.511630 2 6 0 -0.554996 -1.448463 0.206219 3 6 0 -0.989709 1.331402 0.732239 4 6 0 -2.243591 0.761299 0.937320 5 1 0 -2.650803 -1.577370 -0.261208 6 1 0 -2.236946 -1.633511 1.517148 7 1 0 -3.062494 1.001321 0.263947 8 1 0 -2.551439 0.518012 1.950742 9 6 0 2.373363 -0.269614 -2.400514 10 1 0 2.512110 -1.292875 -2.723066 11 6 0 1.585365 0.688093 -2.900234 12 1 0 0.903155 0.657128 -3.740402 13 1 0 -0.793022 1.763367 -0.250279 14 1 0 -0.279743 -1.401353 -0.849139 15 6 0 0.112174 1.012969 1.525467 16 1 0 1.083395 1.441423 1.292341 17 1 0 -0.044043 0.799984 2.579503 18 6 0 0.431934 -1.131792 1.138552 19 1 0 1.481294 -1.158597 0.856243 20 1 0 0.249167 -1.359317 2.185427 21 6 0 3.108437 0.298037 -1.234623 22 6 0 1.774247 1.918882 -2.081355 23 8 0 2.714913 1.627284 -1.093816 24 8 0 3.898648 -0.223437 -0.500399 25 8 0 1.252561 2.992412 -2.181233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392825 0.000000 3 C 2.872629 2.862398 0.000000 4 C 2.208322 2.875572 1.392586 0.000000 5 H 1.087068 2.151166 3.493870 2.659261 0.000000 6 H 1.086615 2.140499 3.310951 2.464013 1.826739 7 H 2.656267 3.506041 2.150509 1.087035 2.663631 8 H 2.466283 3.300934 2.141344 1.086730 3.048478 9 C 5.299045 4.093901 4.866995 5.789661 5.615078 10 H 5.481371 4.244061 5.575724 6.343087 5.726898 11 C 5.305779 4.335442 4.498856 5.421539 5.481050 12 H 5.491483 4.704841 4.903274 5.638612 5.452375 13 H 3.422653 3.252829 1.091155 2.125719 3.822564 14 H 2.125340 1.091678 3.236163 3.424207 2.449198 15 C 3.294363 2.871268 1.394546 2.441082 4.187614 16 H 4.188580 3.495057 2.150251 3.414299 5.046866 17 H 3.538214 3.308937 2.142213 2.745227 4.529531 18 C 2.439197 1.394115 2.872888 3.283705 3.414841 19 H 3.418137 2.157088 3.510175 4.191341 4.300964 20 H 2.733780 2.138198 3.299476 3.502660 3.800447 21 C 5.574265 4.306626 4.661672 5.794493 6.134618 22 C 5.585416 4.690136 3.987592 5.157074 5.926026 23 O 5.747358 4.673608 4.140803 5.427910 6.305074 24 O 6.010667 4.672787 5.275695 6.384656 6.692209 25 O 6.032101 5.356170 4.034234 5.189057 6.309172 6 7 8 9 10 6 H 0.000000 7 H 3.032224 0.000000 8 H 2.217196 1.827578 0.000000 9 C 6.201874 6.185723 6.618720 0.000000 10 H 6.375655 6.727689 7.124838 1.081829 0.000000 11 C 6.285950 5.631407 6.377620 1.337110 2.194192 12 H 6.538279 5.646207 6.659031 2.194461 2.725109 13 H 4.092370 2.448601 3.080167 4.333879 5.136067 14 H 3.079586 3.841289 4.084592 3.275144 3.364196 15 C 3.538685 3.416151 2.742385 4.708643 5.396910 16 H 4.531050 4.294145 3.807649 4.269525 5.063705 17 H 3.443737 3.809644 2.600362 5.638126 6.247497 18 C 2.741893 4.186422 3.504571 4.127649 4.389211 19 H 3.806264 5.065774 4.502430 3.491783 3.727206 20 H 2.588926 4.497977 3.379768 5.170156 5.405426 21 C 6.314764 6.389109 6.498394 1.490592 2.258777 22 C 6.454331 5.453111 6.077153 2.291357 3.357323 23 O 6.478490 5.967729 6.183387 2.328592 3.350062 24 O 6.610924 7.109273 6.939845 2.437020 2.829565 25 O 6.874143 5.344441 6.137286 3.456167 4.499303 11 12 13 14 15 11 C 0.000000 12 H 1.082706 0.000000 13 H 3.719570 4.035064 0.000000 14 H 3.471513 3.741122 3.261524 0.000000 15 C 4.675753 5.336821 2.129730 3.409003 0.000000 16 H 4.289192 5.096677 2.450360 3.811227 1.086825 17 H 5.717955 6.392089 3.081679 4.081302 1.086627 18 C 4.577573 5.217900 3.436759 2.128394 2.202714 19 H 4.187148 4.975967 3.864553 2.463434 2.652931 20 H 5.642806 6.293584 4.095116 3.080601 2.466182 21 C 2.290448 3.357252 4.282231 3.810025 4.136038 22 C 1.490329 2.259040 3.157197 4.094043 4.073368 23 O 2.328327 3.350834 3.610496 4.266202 3.743298 24 O 3.455629 4.499555 5.101148 4.355234 4.468805 25 O 2.436720 2.829601 3.069779 4.840206 4.354113 16 17 18 19 20 16 H 0.000000 17 H 1.827387 0.000000 18 C 2.658850 2.456553 0.000000 19 H 2.666197 3.021972 1.087002 0.000000 20 H 3.055761 2.214463 1.086793 1.823501 0.000000 21 C 3.434192 4.973694 3.852277 3.023425 4.755942 22 C 3.476646 5.126569 4.634244 4.264525 5.592663 23 O 2.896575 4.667926 4.219948 3.617413 5.074753 24 O 3.729789 5.106662 3.940733 2.925509 4.671466 25 O 3.807874 5.399308 5.357561 5.148733 6.245963 21 22 23 24 25 21 C 0.000000 22 C 2.263660 0.000000 23 O 1.393408 1.394674 0.000000 24 O 1.198104 3.406176 2.275640 0.000000 25 O 3.405877 1.197747 2.276955 4.490953 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.203153 -0.569356 -1.156911 2 6 0 -1.976407 -1.168525 -0.881133 3 6 0 -1.906714 1.248862 0.650110 4 6 0 -3.158088 1.285797 0.040196 5 1 0 -3.408464 -0.192877 -2.155824 6 1 0 -4.083375 -0.902275 -0.613674 7 1 0 -3.371167 2.043563 -0.709492 8 1 0 -4.026761 0.951606 0.601183 9 6 0 2.089779 -0.819417 -1.204050 10 1 0 2.118934 -1.665278 -1.877862 11 6 0 1.986968 0.486778 -1.470780 12 1 0 1.905954 0.996311 -2.422655 13 1 0 -1.095284 1.785839 0.156292 14 1 0 -1.160066 -0.974644 -1.579530 15 6 0 -1.556148 0.263035 1.572068 16 1 0 -0.548930 0.243005 1.979866 17 1 0 -2.319661 -0.125756 2.240385 18 6 0 -1.632815 -1.599916 0.399258 19 1 0 -0.652053 -2.028838 0.588212 20 1 0 -2.417059 -1.986966 1.044450 21 6 0 2.167960 -0.984464 0.275313 22 6 0 1.994066 1.226695 -0.177121 23 8 0 2.115846 0.285968 0.845288 24 8 0 2.253016 -1.983936 0.930503 25 8 0 1.909294 2.402891 0.032578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0753005 0.4827716 0.4224699 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 754.2240990431 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000737 -0.000592 0.000027 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834259670 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124350 -0.000277686 -0.000095013 2 6 0.000049872 -0.000276245 0.000267892 3 6 -0.000173520 -0.000001360 0.000261811 4 6 -0.000046046 0.000411908 -0.000026150 5 1 0.000041476 0.000004133 -0.000050569 6 1 0.000035406 -0.000046825 -0.000014018 7 1 -0.000003267 0.000023008 0.000005710 8 1 0.000008066 0.000057107 0.000009869 9 6 -0.000436423 0.001557328 -0.000741154 10 1 -0.000149499 -0.000268971 -0.000050499 11 6 0.000742041 -0.001115361 -0.000060554 12 1 0.000264788 -0.000061760 0.000252909 13 1 0.000159008 0.000051703 0.000065640 14 1 -0.000057392 -0.000010056 0.000004791 15 6 0.000014285 0.000133771 -0.000065036 16 1 0.000007897 -0.000009234 0.000058408 17 1 -0.000069306 -0.000051005 -0.000025245 18 6 0.000056041 -0.000046822 0.000029189 19 1 -0.000017481 0.000046138 -0.000100020 20 1 0.000074080 0.000035007 0.000009673 21 6 -0.000222406 -0.000158020 0.000003054 22 6 -0.000221186 -0.000166641 0.000027261 23 8 -0.000088340 0.000101126 0.000038039 24 8 0.000126176 -0.000039713 0.000153356 25 8 0.000030079 0.000108469 0.000040657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557328 RMS 0.000284147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257907 RMS 0.000125089 Search for a saddle point. Step number 136 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 127 128 129 130 131 132 133 134 135 136 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01438 -0.00088 0.00172 0.00283 0.00723 Eigenvalues --- 0.00884 0.01064 0.01321 0.01451 0.01695 Eigenvalues --- 0.01920 0.02596 0.02773 0.03172 0.03327 Eigenvalues --- 0.03909 0.04076 0.04196 0.04481 0.04549 Eigenvalues --- 0.05052 0.05157 0.05318 0.05425 0.05658 Eigenvalues --- 0.05776 0.05985 0.06253 0.06692 0.06903 Eigenvalues --- 0.07068 0.07267 0.07741 0.09402 0.10060 Eigenvalues --- 0.10268 0.10683 0.10821 0.13693 0.14162 Eigenvalues --- 0.15858 0.17123 0.17860 0.19654 0.21705 Eigenvalues --- 0.23921 0.27773 0.28060 0.28176 0.28261 Eigenvalues --- 0.28579 0.28887 0.29084 0.29239 0.29350 Eigenvalues --- 0.29369 0.29372 0.30043 0.30302 0.31848 Eigenvalues --- 0.32521 0.36155 0.38358 0.42423 0.42793 Eigenvalues --- 0.43923 0.71894 0.80703 4.49559 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.40002 -0.26948 0.21316 0.17645 0.17507 D19 R9 D39 D45 D36 1 0.17277 0.16998 -0.16986 -0.16847 0.15913 RFO step: Lambda0=3.623243011D-07 Lambda=-8.87545156D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.05812292 RMS(Int)= 0.00366937 Iteration 2 RMS(Cart)= 0.00538548 RMS(Int)= 0.00079997 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00079995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63206 0.00007 0.00000 -0.00008 -0.00049 2.63157 R2 4.17312 0.00040 0.00000 -0.00617 -0.00530 4.16783 R3 2.05426 0.00001 0.00000 0.00023 0.00023 2.05449 R4 2.05340 -0.00001 0.00000 -0.00087 -0.00087 2.05254 R5 7.73635 0.00012 0.00000 0.24321 0.24277 7.97912 R6 2.06297 -0.00002 0.00000 -0.00032 -0.00032 2.06265 R7 2.63450 0.00006 0.00000 0.00031 -0.00002 2.63448 R8 2.63161 -0.00005 0.00000 -0.00003 0.00078 2.63239 R9 8.50161 0.00018 0.00000 0.03549 0.03609 8.53770 R10 2.06198 -0.00001 0.00000 0.00024 0.00024 2.06222 R11 2.63531 -0.00002 0.00000 -0.00457 -0.00498 2.63033 R12 2.05420 0.00000 0.00000 -0.00027 -0.00027 2.05393 R13 2.05362 -0.00001 0.00000 -0.00063 -0.00063 2.05299 R14 2.04436 0.00025 0.00000 0.00790 0.00790 2.05226 R15 2.52677 -0.00126 0.00000 -0.00217 -0.00178 2.52499 R16 2.81681 0.00007 0.00000 -0.00178 -0.00186 2.81495 R17 2.04602 -0.00036 0.00000 -0.01045 -0.01045 2.03557 R18 2.81631 0.00005 0.00000 -0.00039 -0.00054 2.81577 R19 2.05380 -0.00001 0.00000 -0.00068 -0.00068 2.05312 R20 2.05343 0.00000 0.00000 0.00014 0.00014 2.05357 R21 4.16253 0.00014 0.00000 0.00218 0.00065 4.16317 R22 2.05414 0.00001 0.00000 0.00006 0.00006 2.05420 R23 2.05374 -0.00001 0.00000 -0.00014 -0.00014 2.05360 R24 2.63316 -0.00005 0.00000 0.00644 0.00676 2.63992 R25 2.26409 0.00020 0.00000 0.00553 0.00553 2.26962 R26 2.63555 -0.00015 0.00000 -0.00240 -0.00212 2.63343 R27 2.26341 0.00008 0.00000 0.00228 0.00228 2.26570 A1 1.80912 -0.00007 0.00000 -0.00049 -0.00274 1.80638 A2 2.09125 -0.00002 0.00000 -0.00140 -0.00073 2.09051 A3 2.07451 0.00000 0.00000 -0.00156 -0.00172 2.07279 A4 1.78344 0.00003 0.00000 -0.00357 -0.00313 1.78031 A5 1.57370 0.00006 0.00000 0.00433 0.00569 1.57939 A6 1.99600 0.00002 0.00000 0.00310 0.00287 1.99887 A7 2.53658 -0.00008 0.00000 0.05737 0.05281 2.58939 A8 2.04379 -0.00011 0.00000 -0.00360 -0.00565 2.03814 A9 2.13180 0.00009 0.00000 -0.00098 0.00197 2.13377 A10 0.62949 0.00006 0.00000 0.09142 0.08910 0.71859 A11 1.42431 -0.00005 0.00000 -0.08724 -0.08554 1.33877 A12 2.04678 0.00000 0.00000 0.00400 0.00353 2.05032 A13 2.18431 0.00003 0.00000 0.06602 0.06474 2.24905 A14 2.04539 0.00001 0.00000 -0.00264 -0.00447 2.04092 A15 2.13435 0.00009 0.00000 0.00032 0.00202 2.13637 A16 0.68629 0.00002 0.00000 0.01802 0.02031 0.70660 A17 1.54515 -0.00011 0.00000 -0.05326 -0.05291 1.49224 A18 2.04895 -0.00010 0.00000 0.00368 0.00371 2.05266 A19 1.80645 -0.00002 0.00000 0.00331 0.00282 1.80927 A20 1.78007 0.00001 0.00000 0.00031 0.00016 1.78023 A21 1.57598 0.00004 0.00000 -0.00224 -0.00166 1.57432 A22 2.09057 0.00000 0.00000 -0.00067 -0.00084 2.08973 A23 2.07607 -0.00002 0.00000 -0.00047 -0.00016 2.07591 A24 1.99731 0.00000 0.00000 0.00032 0.00025 1.99756 A25 1.58002 0.00000 0.00000 0.01285 0.01357 1.59359 A26 1.59347 0.00010 0.00000 -0.02012 -0.02001 1.57346 A27 1.53516 -0.00023 0.00000 0.00347 0.00247 1.53763 A28 2.26742 -0.00010 0.00000 -0.00178 -0.00192 2.26550 A29 2.12959 -0.00006 0.00000 -0.00043 -0.00027 2.12932 A30 1.88618 0.00015 0.00000 0.00221 0.00218 1.88836 A31 1.70922 0.00005 0.00000 0.01126 0.01153 1.72075 A32 1.84417 0.00010 0.00000 -0.00249 -0.00331 1.84086 A33 1.05963 -0.00023 0.00000 -0.01637 -0.01548 1.04415 A34 2.26642 -0.00007 0.00000 0.00023 0.00010 2.26652 A35 1.88754 0.00010 0.00000 -0.00031 -0.00009 1.88745 A36 2.12922 -0.00004 0.00000 0.00007 -0.00003 2.12919 A37 2.08755 -0.00001 0.00000 0.00231 0.00237 2.08993 A38 2.07477 0.00001 0.00000 -0.00136 -0.00120 2.07357 A39 1.81020 0.00002 0.00000 -0.00078 -0.00169 1.80851 A40 1.99743 0.00001 0.00000 -0.00013 -0.00024 1.99719 A41 1.78897 -0.00003 0.00000 -0.00011 -0.00011 1.78886 A42 1.57120 0.00000 0.00000 -0.00099 -0.00023 1.57097 A43 1.80892 0.00000 0.00000 0.00074 -0.00003 1.80888 A44 2.09916 -0.00001 0.00000 0.00063 0.00087 2.10004 A45 2.06871 0.00002 0.00000 0.00239 0.00232 2.07103 A46 1.78214 -0.00003 0.00000 0.00488 0.00479 1.78693 A47 1.58103 0.00000 0.00000 -0.00563 -0.00491 1.57612 A48 1.99036 0.00001 0.00000 -0.00331 -0.00339 1.98697 A49 1.87869 -0.00004 0.00000 -0.00224 -0.00241 1.87628 A50 2.26377 0.00008 0.00000 0.00503 0.00511 2.26888 A51 2.14070 -0.00004 0.00000 -0.00279 -0.00270 2.13799 A52 1.87745 0.00002 0.00000 0.00102 0.00075 1.87820 A53 2.26423 0.00009 0.00000 0.00088 0.00102 2.26525 A54 2.14148 -0.00011 0.00000 -0.00190 -0.00176 2.13972 A55 1.89482 -0.00024 0.00000 -0.00067 -0.00044 1.89438 D1 -1.11492 0.00004 0.00000 0.12882 0.13055 -0.98438 D2 -1.65737 0.00003 0.00000 0.01071 0.01027 -1.64710 D3 1.10635 -0.00003 0.00000 0.00980 0.01052 1.11687 D4 0.85604 0.00002 0.00000 0.12327 0.12426 0.98030 D5 0.31360 0.00001 0.00000 0.00515 0.00399 0.31758 D6 3.07732 -0.00005 0.00000 0.00425 0.00424 3.08155 D7 -2.82346 0.00001 0.00000 0.12447 0.12597 -2.69749 D8 2.91727 0.00000 0.00000 0.00636 0.00569 2.92297 D9 -0.60219 -0.00006 0.00000 0.00546 0.00594 -0.59625 D10 0.01964 -0.00002 0.00000 -0.02191 -0.02139 -0.00175 D11 2.20083 -0.00002 0.00000 -0.02110 -0.02105 2.17978 D12 -2.07366 -0.00001 0.00000 -0.02127 -0.02117 -2.09483 D13 -2.16496 0.00002 0.00000 -0.01853 -0.01799 -2.18295 D14 0.01623 0.00002 0.00000 -0.01772 -0.01765 -0.00142 D15 2.02492 0.00004 0.00000 -0.01789 -0.01777 2.00715 D16 2.11107 -0.00002 0.00000 -0.02238 -0.02198 2.08910 D17 -1.99092 -0.00002 0.00000 -0.02157 -0.02163 -2.01256 D18 0.01777 0.00000 0.00000 -0.02175 -0.02175 -0.00398 D19 -1.98554 0.00005 0.00000 -0.11188 -0.11279 -2.09834 D20 0.28240 -0.00004 0.00000 -0.11380 -0.11494 0.16746 D21 2.16801 0.00010 0.00000 -0.11094 -0.11210 2.05591 D22 -1.08994 0.00005 0.00000 -0.02162 -0.02140 -1.11133 D23 1.17800 -0.00004 0.00000 -0.02354 -0.02354 1.15446 D24 3.06362 0.00010 0.00000 -0.02068 -0.02071 3.04291 D25 1.90533 0.00006 0.00000 -0.01508 -0.01470 1.89063 D26 -2.10992 -0.00003 0.00000 -0.01700 -0.01684 -2.12676 D27 -0.22430 0.00011 0.00000 -0.01414 -0.01401 -0.23831 D28 -1.12707 0.00003 0.00000 0.00990 0.00829 -1.11879 D29 -3.10027 0.00007 0.00000 0.00285 0.00179 -3.09848 D30 0.58815 0.00005 0.00000 0.00444 0.00321 0.59136 D31 1.53931 -0.00006 0.00000 -0.00064 -0.00006 1.53925 D32 -0.43389 -0.00002 0.00000 -0.00768 -0.00656 -0.44045 D33 -3.02865 -0.00004 0.00000 -0.00609 -0.00514 -3.03379 D34 1.63603 -0.00005 0.00000 0.00744 0.00667 1.64270 D35 -0.33716 -0.00001 0.00000 0.00039 0.00017 -0.33700 D36 -2.93192 -0.00004 0.00000 0.00198 0.00158 -2.93034 D37 0.86677 -0.00004 0.00000 -0.00671 -0.00701 0.85976 D38 -1.09769 -0.00004 0.00000 -0.00915 -0.00882 -1.10651 D39 2.57693 -0.00001 0.00000 -0.00755 -0.00735 2.56958 D40 1.65944 -0.00001 0.00000 0.01587 0.01488 1.67432 D41 -0.30502 -0.00001 0.00000 0.01343 0.01307 -0.29195 D42 -2.91358 0.00002 0.00000 0.01502 0.01453 -2.89905 D43 -1.12413 0.00002 0.00000 0.01086 0.01020 -1.11393 D44 -3.08859 0.00002 0.00000 0.00842 0.00839 -3.08021 D45 0.58603 0.00005 0.00000 0.01002 0.00985 0.59588 D46 -1.69824 -0.00004 0.00000 0.00988 0.01071 -1.68753 D47 0.66357 -0.00004 0.00000 0.01502 0.01549 0.67906 D48 2.72782 -0.00014 0.00000 0.01603 0.01696 2.74478 D49 2.99179 -0.00004 0.00000 0.08180 0.08098 3.07278 D50 -0.92958 -0.00004 0.00000 0.08694 0.08576 -0.84382 D51 1.13467 -0.00013 0.00000 0.08795 0.08723 1.22190 D52 0.56120 -0.00001 0.00000 -0.00107 -0.00034 0.56086 D53 2.92301 -0.00001 0.00000 0.00407 0.00444 2.92745 D54 -1.29593 -0.00010 0.00000 0.00509 0.00591 -1.29001 D55 3.08203 0.00000 0.00000 0.00786 0.00753 3.08956 D56 -0.60110 0.00002 0.00000 0.00946 0.00934 -0.59175 D57 1.10520 0.00003 0.00000 0.00738 0.00769 1.11288 D58 0.78365 0.00001 0.00000 -0.03399 -0.03398 0.74966 D59 -2.89948 0.00003 0.00000 -0.03240 -0.03217 -2.93165 D60 -1.19318 0.00004 0.00000 -0.03447 -0.03383 -1.22701 D61 0.29915 0.00001 0.00000 0.00407 0.00440 0.30355 D62 2.89920 0.00003 0.00000 0.00566 0.00622 2.90542 D63 -1.67769 0.00004 0.00000 0.00359 0.00456 -1.67313 D64 0.46399 0.00003 0.00000 0.00422 0.00230 0.46629 D65 -1.59768 -0.00013 0.00000 -0.00384 -0.00484 -1.60252 D66 1.54083 -0.00020 0.00000 -0.00965 -0.01060 1.53024 D67 2.06579 0.00011 0.00000 0.00405 0.00319 2.06898 D68 0.00411 -0.00005 0.00000 -0.00401 -0.00395 0.00017 D69 -3.14056 -0.00012 0.00000 -0.00982 -0.00971 3.13292 D70 -1.07671 0.00023 0.00000 0.00710 0.00624 -1.07046 D71 -3.13838 0.00008 0.00000 -0.00096 -0.00089 -3.13928 D72 0.00013 0.00000 0.00000 -0.00677 -0.00665 -0.00652 D73 -1.59089 -0.00003 0.00000 0.02643 0.02657 -1.56432 D74 1.54348 -0.00005 0.00000 0.02623 0.02637 1.56986 D75 3.13291 0.00011 0.00000 0.00907 0.00900 -3.14127 D76 -0.01590 0.00009 0.00000 0.00888 0.00881 -0.00710 D77 -0.00787 -0.00001 0.00000 0.00632 0.00624 -0.00163 D78 3.12651 -0.00003 0.00000 0.00612 0.00604 3.13255 D79 1.56107 -0.00007 0.00000 0.01319 0.01364 1.57471 D80 -1.57459 -0.00005 0.00000 0.01352 0.01393 -1.56066 D81 0.00763 0.00000 0.00000 0.00509 0.00495 0.01258 D82 -3.12803 0.00002 0.00000 0.00541 0.00523 -3.12279 D83 -3.13675 -0.00007 0.00000 -0.00018 -0.00026 -3.13701 D84 0.01078 -0.00004 0.00000 0.00015 0.00002 0.01080 D85 0.02287 -0.00004 0.00000 -0.02003 -0.02027 0.00260 D86 2.21564 -0.00007 0.00000 -0.01680 -0.01712 2.19852 D87 -2.06458 -0.00006 0.00000 -0.02102 -0.02128 -2.08586 D88 -2.16057 -0.00002 0.00000 -0.02222 -0.02213 -2.18270 D89 0.03220 -0.00005 0.00000 -0.01899 -0.01898 0.01322 D90 2.03517 -0.00005 0.00000 -0.02321 -0.02314 2.01203 D91 2.11402 -0.00003 0.00000 -0.02184 -0.02182 2.09220 D92 -1.97639 -0.00006 0.00000 -0.01861 -0.01867 -1.99507 D93 0.02657 -0.00005 0.00000 -0.02282 -0.02283 0.00375 D94 0.01266 0.00001 0.00000 -0.00302 -0.00302 0.00964 D95 -3.12233 0.00002 0.00000 -0.00288 -0.00288 -3.12522 D96 -0.01258 0.00000 0.00000 -0.00099 -0.00090 -0.01348 D97 3.12360 -0.00002 0.00000 -0.00127 -0.00115 3.12244 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.267715 0.001800 NO RMS Displacement 0.061098 0.001200 NO Predicted change in Energy=-1.365313D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.969692 -1.390260 0.588348 2 6 0 -0.632173 -1.475479 0.210170 3 6 0 -1.011433 1.316334 0.699395 4 6 0 -2.262294 0.763276 0.963829 5 1 0 -2.750658 -1.601310 -0.137965 6 1 0 -2.237443 -1.615484 1.616608 7 1 0 -3.102073 0.993987 0.313539 8 1 0 -2.536010 0.550493 1.993420 9 6 0 2.452574 -0.240809 -2.395272 10 1 0 2.613788 -1.261829 -2.728352 11 6 0 1.654796 0.706578 -2.896623 12 1 0 0.990883 0.672704 -3.744199 13 1 0 -0.855106 1.731087 -0.297820 14 1 0 -0.421412 -1.451682 -0.860532 15 6 0 0.116861 1.002998 1.451855 16 1 0 1.081023 1.422113 1.177739 17 1 0 -0.000746 0.802761 2.513455 18 6 0 0.408701 -1.148401 1.078004 19 1 0 1.440224 -1.187996 0.737361 20 1 0 0.287875 -1.354920 2.138057 21 6 0 3.158636 0.324160 -1.211543 22 6 0 1.799504 1.927948 -2.055467 23 8 0 2.729625 1.644646 -1.057166 24 8 0 3.953257 -0.187021 -0.470094 25 8 0 1.253066 2.991274 -2.146236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392565 0.000000 3 C 2.873368 2.859615 0.000000 4 C 2.205520 2.870073 1.393001 0.000000 5 H 1.087190 2.150584 3.498389 2.654001 0.000000 6 H 1.086156 2.138822 3.307557 2.466827 1.828146 7 H 2.653759 3.494189 2.150249 1.086892 2.657614 8 H 2.462004 3.302898 2.141342 1.086395 3.036302 9 C 5.457075 4.222369 4.899082 5.875520 5.832669 10 H 5.659089 4.383700 5.615924 6.442781 5.966795 11 C 5.447813 4.432129 4.517956 5.499991 5.687229 12 H 5.638421 4.783935 4.916204 5.723364 5.672318 13 H 3.430802 3.254200 1.091282 2.123345 3.837127 14 H 2.121367 1.091508 3.231627 3.409278 2.443334 15 C 3.290445 2.871529 1.391913 2.440494 4.187196 16 H 4.190905 3.502466 2.149040 3.414321 5.055091 17 H 3.520245 3.300636 2.139172 2.741805 4.513491 18 C 2.440289 1.394107 2.869677 3.286603 3.415444 19 H 3.419159 2.157639 3.504816 4.191347 4.301223 20 H 2.738513 2.139572 3.300537 3.516948 3.804428 21 C 5.698999 4.430598 4.693141 5.857606 6.307120 22 C 5.675130 4.757045 3.983052 5.193342 6.069304 23 O 5.831119 4.758467 4.145938 5.457150 6.435422 24 O 6.135911 4.811346 5.317511 6.449207 6.859519 25 O 6.087853 5.390608 4.003872 5.195597 6.415199 6 7 8 9 10 6 H 0.000000 7 H 3.042189 0.000000 8 H 2.218690 1.827324 0.000000 9 C 6.323067 6.302102 6.691244 0.000000 10 H 6.522131 6.856594 7.218037 1.086008 0.000000 11 C 6.396151 5.745916 6.442029 1.336168 2.196044 12 H 6.663043 5.772413 6.736036 2.188756 2.721798 13 H 4.095782 2.442527 3.077177 4.385023 5.186353 14 H 3.075877 3.813880 4.077409 3.475836 3.568927 15 C 3.525101 3.414291 2.745137 4.669368 5.370122 16 H 4.520157 4.292835 3.808935 4.172873 4.981010 17 H 3.413950 3.807155 2.600315 5.586002 6.210866 18 C 2.740499 4.183272 3.520731 4.130955 4.400412 19 H 3.805398 5.056989 4.517794 3.425698 3.659764 20 H 2.591724 4.509765 3.409669 5.145701 5.394485 21 C 6.393616 6.478505 6.538502 1.489606 2.261178 22 C 6.506687 5.523579 6.089954 2.290301 3.360136 23 O 6.515311 6.025852 6.183053 2.328568 3.354681 24 O 6.687271 7.196287 6.980215 2.441568 2.837097 25 O 6.896728 5.385804 6.119742 3.456472 4.503255 11 12 13 14 15 11 C 0.000000 12 H 1.077178 0.000000 13 H 3.755397 4.050355 0.000000 14 H 3.621381 3.850082 3.261097 0.000000 15 C 4.621944 5.279392 2.129835 3.415014 0.000000 16 H 4.176318 4.979479 2.453841 3.830217 1.086465 17 H 5.658535 6.337071 3.081393 4.079615 1.086702 18 C 4.559755 5.187389 3.432427 2.130490 2.203055 19 H 4.103815 4.873243 3.855021 2.467485 2.657488 20 H 5.609479 6.261502 4.094306 3.082853 2.461685 21 C 2.290692 3.351862 4.350225 4.011679 4.099623 22 C 1.490043 2.254179 3.189832 4.216899 3.998515 23 O 2.327838 3.344853 3.665292 4.422098 3.678781 24 O 3.459694 4.498283 5.179688 4.570508 4.452860 25 O 2.438094 2.828073 3.073938 4.919021 4.265027 16 17 18 19 20 16 H 0.000000 17 H 1.827008 0.000000 18 C 2.658855 2.456664 0.000000 19 H 2.671260 3.032164 1.087036 0.000000 20 H 3.043552 2.209030 1.086720 1.821461 0.000000 21 C 3.351216 4.907786 3.869446 3.006291 4.720212 22 C 3.350478 5.038054 4.606181 4.199772 5.536054 23 O 2.786074 4.573076 4.212690 3.592596 5.016870 24 O 3.681629 5.051274 3.985567 2.962302 4.647738 25 O 3.679765 5.298523 5.314658 5.080990 6.178686 21 22 23 24 25 21 C 0.000000 22 C 2.265300 0.000000 23 O 1.396985 1.393553 0.000000 24 O 1.201031 3.409568 2.279679 0.000000 25 O 3.408569 1.198955 2.275896 4.494668 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.310770 -0.602233 -1.074157 2 6 0 -2.056115 -1.177105 -0.888141 3 6 0 -1.910156 1.247731 0.620587 4 6 0 -3.197197 1.268747 0.088105 5 1 0 -3.598239 -0.240087 -2.058125 6 1 0 -4.138703 -0.944470 -0.460045 7 1 0 -3.459859 2.014412 -0.657768 8 1 0 -4.027448 0.939462 0.706577 9 6 0 2.140401 -0.825513 -1.194807 10 1 0 2.188376 -1.681903 -1.860920 11 6 0 2.014291 0.473801 -1.479812 12 1 0 1.931511 0.966416 -2.434165 13 1 0 -1.139816 1.793691 0.073412 14 1 0 -1.302464 -0.969998 -1.650051 15 6 0 -1.492592 0.274903 1.524283 16 1 0 -0.464394 0.271061 1.875282 17 1 0 -2.211802 -0.122307 2.235536 18 6 0 -1.607110 -1.594340 0.363994 19 1 0 -0.606336 -2.002510 0.480163 20 1 0 -2.329672 -1.995058 1.069891 21 6 0 2.211192 -0.972184 0.285870 22 6 0 1.988215 1.229976 -0.196165 23 8 0 2.121762 0.307262 0.839573 24 8 0 2.316630 -1.960903 0.959510 25 8 0 1.871345 2.407215 -0.001374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0883762 0.4743955 0.4149466 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.8288026342 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004531 -0.004806 -0.003202 Ang= 0.84 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834146926 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000163133 0.000267632 -0.000091317 2 6 0.000405557 -0.000564632 -0.000102733 3 6 -0.001884842 0.000905534 -0.001175695 4 6 -0.000038226 -0.000120268 0.000319080 5 1 0.000054854 -0.000030077 0.000174918 6 1 -0.000317044 -0.000111573 0.000251614 7 1 -0.000094133 0.000244352 0.000073079 8 1 -0.000084132 -0.000106636 0.000203625 9 6 0.000717957 -0.002649921 -0.001235808 10 1 -0.000319945 0.002534409 0.000703824 11 6 0.002146868 -0.000216814 0.002882069 12 1 -0.002172376 -0.000257250 -0.002866291 13 1 0.000689859 -0.000082779 0.000117562 14 1 0.000668123 0.000050312 -0.000104027 15 6 0.000956121 0.000149295 0.001010401 16 1 0.000111085 0.000052745 0.000071746 17 1 -0.000010789 -0.000063500 -0.000025020 18 6 -0.000071832 -0.000434542 0.000015954 19 1 -0.000059465 0.000083804 -0.000218988 20 1 -0.000151972 -0.000099142 -0.000054031 21 6 0.002567833 -0.000150252 0.003871875 22 6 -0.000617934 0.001932823 0.000022808 23 8 0.000844049 -0.001699508 -0.000069545 24 8 -0.003771838 0.001997737 -0.003638891 25 8 0.000595356 -0.001631746 -0.000136208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871875 RMS 0.001243224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005592992 RMS 0.000595491 Search for a saddle point. Step number 137 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 129 135 136 137 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01428 0.00031 0.00160 0.00260 0.00723 Eigenvalues --- 0.00869 0.01068 0.01296 0.01458 0.01696 Eigenvalues --- 0.01934 0.02617 0.02775 0.03164 0.03330 Eigenvalues --- 0.03915 0.04073 0.04184 0.04478 0.04552 Eigenvalues --- 0.05028 0.05164 0.05297 0.05425 0.05653 Eigenvalues --- 0.05769 0.06006 0.06244 0.06680 0.06872 Eigenvalues --- 0.07048 0.07250 0.07696 0.09398 0.10046 Eigenvalues --- 0.10234 0.10658 0.10836 0.13608 0.14135 Eigenvalues --- 0.15818 0.16966 0.17826 0.19586 0.21706 Eigenvalues --- 0.23921 0.27748 0.28060 0.28175 0.28261 Eigenvalues --- 0.28578 0.28887 0.29084 0.29237 0.29352 Eigenvalues --- 0.29369 0.29372 0.30041 0.30323 0.31849 Eigenvalues --- 0.32520 0.36149 0.38334 0.42420 0.42793 Eigenvalues --- 0.43913 0.71951 0.80702 4.48634 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 R9 1 -0.39755 0.27015 -0.21968 -0.17601 -0.17473 D21 D19 D45 D39 D36 1 -0.17394 -0.17168 0.16737 0.16699 -0.15738 RFO step: Lambda0=1.382470458D-09 Lambda=-2.46446108D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02660256 RMS(Int)= 0.00030563 Iteration 2 RMS(Cart)= 0.00035638 RMS(Int)= 0.00012709 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00012709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 0.00070 0.00000 0.00152 0.00147 2.63304 R2 4.16783 0.00038 0.00000 -0.00795 -0.00778 4.16005 R3 2.05449 -0.00015 0.00000 -0.00038 -0.00038 2.05411 R4 2.05254 0.00034 0.00000 0.00127 0.00127 2.05381 R5 7.97912 -0.00004 0.00000 -0.07852 -0.07856 7.90056 R6 2.06265 0.00023 0.00000 0.00052 0.00052 2.06317 R7 2.63448 -0.00028 0.00000 0.00038 0.00037 2.63485 R8 2.63239 0.00029 0.00000 -0.00003 0.00009 2.63248 R9 8.53770 0.00040 0.00000 0.04582 0.04585 8.58355 R10 2.06222 -0.00004 0.00000 -0.00011 -0.00011 2.06212 R11 2.63033 0.00140 0.00000 0.00501 0.00493 2.63526 R12 2.05393 0.00008 0.00000 0.00020 0.00020 2.05413 R13 2.05299 0.00024 0.00000 0.00075 0.00075 2.05374 R14 2.05226 -0.00265 0.00000 -0.00858 -0.00858 2.04368 R15 2.52499 -0.00033 0.00000 -0.00036 -0.00037 2.52463 R16 2.81495 -0.00007 0.00000 0.00318 0.00316 2.81811 R17 2.03557 0.00360 0.00000 0.01235 0.01235 2.04792 R18 2.81577 0.00004 0.00000 0.00143 0.00139 2.81717 R19 2.05312 0.00010 0.00000 0.00078 0.00078 2.05390 R20 2.05357 -0.00001 0.00000 -0.00003 -0.00003 2.05354 R21 4.16317 0.00043 0.00000 -0.00651 -0.00671 4.15646 R22 2.05420 0.00001 0.00000 0.00024 0.00024 2.05444 R23 2.05360 -0.00002 0.00000 0.00009 0.00009 2.05369 R24 2.63992 -0.00154 0.00000 -0.00793 -0.00785 2.63207 R25 2.26962 -0.00559 0.00000 -0.00753 -0.00753 2.26209 R26 2.63343 0.00029 0.00000 0.00220 0.00227 2.63570 R27 2.26570 -0.00171 0.00000 -0.00313 -0.00313 2.26257 A1 1.80638 0.00017 0.00000 0.00428 0.00402 1.81040 A2 2.09051 0.00001 0.00000 0.00137 0.00144 2.09195 A3 2.07279 0.00007 0.00000 0.00068 0.00067 2.07345 A4 1.78031 -0.00014 0.00000 0.00020 0.00028 1.78059 A5 1.57939 0.00000 0.00000 -0.00204 -0.00193 1.57746 A6 1.99887 -0.00010 0.00000 -0.00363 -0.00366 1.99522 A7 2.58939 -0.00023 0.00000 -0.01484 -0.01561 2.57378 A8 2.03814 0.00032 0.00000 0.00642 0.00637 2.04451 A9 2.13377 -0.00018 0.00000 -0.00514 -0.00489 2.12888 A10 0.71859 -0.00050 0.00000 -0.04149 -0.04185 0.67674 A11 1.33877 0.00033 0.00000 0.03570 0.03601 1.37479 A12 2.05032 -0.00018 0.00000 -0.00409 -0.00422 2.04610 A13 2.24905 0.00000 0.00000 -0.02839 -0.02848 2.22056 A14 2.04092 0.00031 0.00000 0.00544 0.00524 2.04616 A15 2.13637 -0.00021 0.00000 -0.00479 -0.00467 2.13170 A16 0.70660 -0.00022 0.00000 -0.00852 -0.00806 0.69853 A17 1.49224 0.00014 0.00000 0.01940 0.01939 1.51163 A18 2.05266 -0.00013 0.00000 -0.00318 -0.00317 2.04949 A19 1.80927 -0.00010 0.00000 -0.00004 -0.00005 1.80922 A20 1.78023 0.00013 0.00000 0.00024 0.00023 1.78047 A21 1.57432 0.00004 0.00000 0.00156 0.00157 1.57590 A22 2.08973 -0.00010 0.00000 0.00043 0.00040 2.09013 A23 2.07591 0.00010 0.00000 -0.00041 -0.00038 2.07554 A24 1.99756 -0.00003 0.00000 -0.00095 -0.00095 1.99661 A25 1.59359 0.00004 0.00000 -0.00434 -0.00423 1.58936 A26 1.57346 0.00006 0.00000 0.00645 0.00652 1.57997 A27 1.53763 -0.00022 0.00000 0.00198 0.00178 1.53941 A28 2.26550 0.00008 0.00000 0.00323 0.00315 2.26865 A29 2.12932 0.00013 0.00000 -0.00041 -0.00035 2.12897 A30 1.88836 -0.00021 0.00000 -0.00281 -0.00279 1.88557 A31 1.72075 0.00012 0.00000 -0.00842 -0.00835 1.71240 A32 1.84086 0.00001 0.00000 0.00527 0.00512 1.84598 A33 1.04415 -0.00005 0.00000 0.00730 0.00747 1.05162 A34 2.26652 -0.00003 0.00000 -0.00007 -0.00010 2.26642 A35 1.88745 -0.00005 0.00000 0.00072 0.00079 1.88823 A36 2.12919 0.00008 0.00000 -0.00063 -0.00066 2.12853 A37 2.08993 0.00009 0.00000 -0.00142 -0.00141 2.08852 A38 2.07357 -0.00002 0.00000 0.00028 0.00030 2.07387 A39 1.80851 -0.00015 0.00000 0.00179 0.00169 1.81019 A40 1.99719 -0.00004 0.00000 -0.00059 -0.00060 1.99660 A41 1.78886 -0.00003 0.00000 0.00004 0.00006 1.78892 A42 1.57097 0.00013 0.00000 0.00159 0.00166 1.57262 A43 1.80888 0.00020 0.00000 0.00150 0.00150 1.81038 A44 2.10004 -0.00012 0.00000 -0.00219 -0.00218 2.09786 A45 2.07103 -0.00007 0.00000 -0.00194 -0.00196 2.06906 A46 1.78693 -0.00010 0.00000 -0.00240 -0.00241 1.78452 A47 1.57612 -0.00001 0.00000 0.00486 0.00488 1.58100 A48 1.98697 0.00014 0.00000 0.00231 0.00231 1.98928 A49 1.87628 0.00046 0.00000 0.00304 0.00298 1.87927 A50 2.26888 -0.00071 0.00000 -0.00639 -0.00636 2.26252 A51 2.13799 0.00026 0.00000 0.00337 0.00339 2.14139 A52 1.87820 -0.00018 0.00000 -0.00103 -0.00110 1.87710 A53 2.26525 -0.00029 0.00000 -0.00159 -0.00155 2.26370 A54 2.13972 0.00048 0.00000 0.00261 0.00265 2.14237 A55 1.89438 -0.00001 0.00000 0.00008 0.00013 1.89451 D1 -0.98438 0.00002 0.00000 -0.06067 -0.06043 -1.04480 D2 -1.64710 0.00023 0.00000 0.00264 0.00242 -1.64468 D3 1.11687 0.00008 0.00000 -0.00643 -0.00641 1.11046 D4 0.98030 -0.00002 0.00000 -0.05667 -0.05645 0.92385 D5 0.31758 0.00018 0.00000 0.00665 0.00639 0.32397 D6 3.08155 0.00004 0.00000 -0.00243 -0.00244 3.07912 D7 -2.69749 -0.00010 0.00000 -0.06099 -0.06072 -2.75822 D8 2.92297 0.00010 0.00000 0.00232 0.00212 2.92509 D9 -0.59625 -0.00004 0.00000 -0.00675 -0.00671 -0.60295 D10 -0.00175 0.00008 0.00000 0.01052 0.01058 0.00884 D11 2.17978 -0.00001 0.00000 0.01109 0.01111 2.19090 D12 -2.09483 -0.00002 0.00000 0.01051 0.01054 -2.08429 D13 -2.18295 0.00006 0.00000 0.00709 0.00713 -2.17582 D14 -0.00142 -0.00003 0.00000 0.00765 0.00766 0.00624 D15 2.00715 -0.00004 0.00000 0.00707 0.00708 2.01424 D16 2.08910 0.00018 0.00000 0.01129 0.01132 2.10042 D17 -2.01256 0.00008 0.00000 0.01186 0.01185 -2.00070 D18 -0.00398 0.00007 0.00000 0.01128 0.01127 0.00729 D19 -2.09834 -0.00006 0.00000 0.03823 0.03817 -2.06016 D20 0.16746 0.00002 0.00000 0.04157 0.04142 0.20888 D21 2.05591 -0.00019 0.00000 0.03852 0.03841 2.09432 D22 -1.11133 0.00016 0.00000 -0.01767 -0.01787 -1.12921 D23 1.15446 0.00024 0.00000 -0.01433 -0.01462 1.13984 D24 3.04291 0.00004 0.00000 -0.01738 -0.01763 3.02528 D25 1.89063 -0.00006 0.00000 -0.00368 -0.00356 1.88707 D26 -2.12676 0.00003 0.00000 -0.00034 -0.00031 -2.12707 D27 -0.23831 -0.00018 0.00000 -0.00338 -0.00332 -0.24163 D28 -1.11879 0.00004 0.00000 -0.00179 -0.00196 -1.12074 D29 -3.09848 0.00008 0.00000 0.00127 0.00111 -3.09738 D30 0.59136 0.00012 0.00000 0.00422 0.00406 0.59542 D31 1.53925 -0.00009 0.00000 0.00670 0.00667 1.54592 D32 -0.44045 -0.00006 0.00000 0.00976 0.00974 -0.43071 D33 -3.03379 -0.00001 0.00000 0.01271 0.01269 -3.02110 D34 1.64270 0.00000 0.00000 -0.00879 -0.00864 1.63407 D35 -0.33700 0.00003 0.00000 -0.00573 -0.00557 -0.34257 D36 -2.93034 0.00008 0.00000 -0.00278 -0.00262 -2.93296 D37 0.85976 -0.00004 0.00000 -0.00719 -0.00707 0.85270 D38 -1.10651 -0.00008 0.00000 -0.00768 -0.00752 -1.11404 D39 2.56958 -0.00002 0.00000 -0.00550 -0.00535 2.56423 D40 1.67432 -0.00014 0.00000 -0.01298 -0.01313 1.66119 D41 -0.29195 -0.00018 0.00000 -0.01347 -0.01359 -0.30554 D42 -2.89905 -0.00011 0.00000 -0.01128 -0.01141 -2.91046 D43 -1.11393 -0.00003 0.00000 -0.00434 -0.00440 -1.11833 D44 -3.08021 -0.00007 0.00000 -0.00483 -0.00486 -3.08506 D45 0.59588 0.00000 0.00000 -0.00265 -0.00268 0.59320 D46 -1.68753 0.00006 0.00000 -0.00483 -0.00466 -1.69219 D47 0.67906 0.00010 0.00000 -0.00690 -0.00683 0.67223 D48 2.74478 0.00019 0.00000 -0.01032 -0.01012 2.73466 D49 3.07278 -0.00029 0.00000 -0.04147 -0.04157 3.03121 D50 -0.84382 -0.00025 0.00000 -0.04355 -0.04373 -0.88756 D51 1.22190 -0.00016 0.00000 -0.04696 -0.04702 1.17487 D52 0.56086 -0.00010 0.00000 -0.00821 -0.00808 0.55278 D53 2.92745 -0.00006 0.00000 -0.01029 -0.01025 2.91720 D54 -1.29001 0.00003 0.00000 -0.01370 -0.01354 -1.30355 D55 3.08956 0.00003 0.00000 -0.00371 -0.00376 3.08580 D56 -0.59175 0.00008 0.00000 -0.00736 -0.00739 -0.59914 D57 1.11288 0.00013 0.00000 -0.00434 -0.00434 1.10854 D58 0.74966 0.00002 0.00000 0.01960 0.01960 0.76926 D59 -2.93165 0.00007 0.00000 0.01595 0.01597 -2.91568 D60 -1.22701 0.00013 0.00000 0.01897 0.01902 -1.20799 D61 0.30355 0.00006 0.00000 0.00334 0.00338 0.30693 D62 2.90542 0.00011 0.00000 -0.00031 -0.00025 2.90517 D63 -1.67313 0.00016 0.00000 0.00271 0.00280 -1.67032 D64 0.46629 -0.00002 0.00000 0.00096 0.00060 0.46689 D65 -1.60252 -0.00014 0.00000 0.00208 0.00187 -1.60064 D66 1.53024 -0.00004 0.00000 0.00619 0.00600 1.53624 D67 2.06898 0.00009 0.00000 0.00078 0.00064 2.06961 D68 0.00017 -0.00003 0.00000 0.00190 0.00191 0.00208 D69 3.13292 0.00007 0.00000 0.00601 0.00604 3.13896 D70 -1.07046 0.00019 0.00000 -0.00327 -0.00342 -1.07389 D71 -3.13928 0.00007 0.00000 -0.00215 -0.00215 -3.14142 D72 -0.00652 0.00017 0.00000 0.00196 0.00198 -0.00454 D73 -1.56432 -0.00016 0.00000 -0.00968 -0.00968 -1.57400 D74 1.56986 -0.00007 0.00000 -0.00749 -0.00749 1.56237 D75 -3.14127 -0.00007 0.00000 -0.00581 -0.00581 3.13610 D76 -0.00710 0.00002 0.00000 -0.00362 -0.00363 -0.01072 D77 -0.00163 -0.00016 0.00000 -0.00213 -0.00214 -0.00377 D78 3.13255 -0.00006 0.00000 0.00006 0.00005 3.13260 D79 1.57471 0.00002 0.00000 -0.00930 -0.00919 1.56552 D80 -1.56066 0.00007 0.00000 -0.00835 -0.00826 -1.56892 D81 0.01258 -0.00013 0.00000 -0.00117 -0.00120 0.01138 D82 -3.12279 -0.00008 0.00000 -0.00023 -0.00026 -3.12306 D83 -3.13701 -0.00004 0.00000 0.00255 0.00253 -3.13448 D84 0.01080 0.00001 0.00000 0.00350 0.00347 0.01427 D85 0.00260 0.00003 0.00000 0.00975 0.00972 0.01232 D86 2.19852 -0.00006 0.00000 0.00687 0.00685 2.20537 D87 -2.08586 0.00008 0.00000 0.01018 0.01016 -2.07570 D88 -2.18270 0.00001 0.00000 0.01053 0.01053 -2.17217 D89 0.01322 -0.00008 0.00000 0.00765 0.00766 0.02087 D90 2.01203 0.00005 0.00000 0.01096 0.01096 2.02299 D91 2.09220 0.00002 0.00000 0.01074 0.01073 2.10294 D92 -1.99507 -0.00007 0.00000 0.00786 0.00786 -1.98721 D93 0.00375 0.00007 0.00000 0.01117 0.01117 0.01491 D94 0.00964 0.00007 0.00000 0.00137 0.00136 0.01099 D95 -3.12522 -0.00001 0.00000 -0.00057 -0.00060 -3.12581 D96 -0.01348 0.00003 0.00000 -0.00020 -0.00018 -0.01366 D97 3.12244 -0.00002 0.00000 -0.00108 -0.00105 3.12139 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.116306 0.001800 NO RMS Displacement 0.026705 0.001200 NO Predicted change in Energy=-1.281823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.951798 -1.381608 0.555924 2 6 0 -0.605766 -1.460211 0.204606 3 6 0 -1.009838 1.323758 0.726187 4 6 0 -2.260520 0.759103 0.966081 5 1 0 -2.718025 -1.582268 -0.188502 6 1 0 -2.242267 -1.626067 1.574286 7 1 0 -3.094523 0.997039 0.310799 8 1 0 -2.545217 0.527739 1.989084 9 6 0 2.432994 -0.255103 -2.401679 10 1 0 2.590074 -1.275813 -2.722696 11 6 0 1.638995 0.691890 -2.909221 12 1 0 0.968011 0.653458 -3.759362 13 1 0 -0.834837 1.747533 -0.264048 14 1 0 -0.365254 -1.414858 -0.859390 15 6 0 0.108882 1.002248 1.494161 16 1 0 1.076380 1.426852 1.239286 17 1 0 -0.024551 0.792319 2.551993 18 6 0 0.411665 -1.140895 1.102911 19 1 0 1.451064 -1.172812 0.785801 20 1 0 0.264114 -1.365363 2.155957 21 6 0 3.147351 0.322179 -1.226796 22 6 0 1.797094 1.923245 -2.083876 23 8 0 2.731139 1.643936 -1.086436 24 8 0 3.939369 -0.188156 -0.488432 25 8 0 1.257238 2.987024 -2.186126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.869718 2.861085 0.000000 4 C 2.201404 2.871134 1.393051 0.000000 5 H 1.086986 2.151993 3.492785 2.650356 0.000000 6 H 1.086828 2.140484 3.307510 2.461560 1.826386 7 H 2.650258 3.499038 2.150629 1.087000 2.654030 8 H 2.460020 3.301178 2.141481 1.086792 3.037082 9 C 5.407664 4.180797 4.912173 5.865108 5.761295 10 H 5.602601 4.337797 5.622448 6.424657 5.889989 11 C 5.403741 4.400728 4.542220 5.498063 5.617627 12 H 5.593610 4.759980 4.947862 5.724019 5.597890 13 H 3.422203 3.249882 1.091226 2.126684 3.826183 14 H 2.126344 1.091782 3.229483 3.413280 2.452274 15 C 3.287774 2.870084 1.394521 2.439684 4.183597 16 H 4.186202 3.497900 2.150861 3.414005 5.048850 17 H 3.524844 3.304834 2.141678 2.741492 4.517054 18 C 2.437846 1.394303 2.870037 3.281660 3.414311 19 H 3.417003 2.156602 3.506060 4.188157 4.300957 20 H 2.733246 2.138565 3.301298 3.507554 3.799565 21 C 5.664124 4.394509 4.701013 5.851895 6.253608 22 C 5.651972 4.739057 4.016803 5.207850 6.022240 23 O 5.812156 4.736819 4.169296 5.469225 6.395942 24 O 6.100890 4.770396 5.315622 6.438287 6.808407 25 O 6.074676 5.381847 4.048167 5.222515 6.377433 6 7 8 9 10 6 H 0.000000 7 H 3.033715 0.000000 8 H 2.214207 1.827190 0.000000 9 C 6.288554 6.283219 6.683878 0.000000 10 H 6.475975 6.832466 7.198949 1.081468 0.000000 11 C 6.367021 5.733048 6.444219 1.335975 2.193444 12 H 6.629474 5.760941 6.738190 2.194303 2.725408 13 H 4.091639 2.449463 3.080568 4.388478 5.188023 14 H 3.080676 3.825637 4.079181 3.399100 3.496456 15 C 3.527373 3.414993 2.741231 4.707441 5.397014 16 H 4.521720 4.294561 3.806121 4.233910 5.029211 17 H 3.423852 3.806519 2.596271 5.628098 6.239854 18 C 2.738785 4.182291 3.508959 4.141564 4.404422 19 H 3.803662 5.059273 4.506664 3.459249 3.690190 20 H 2.586166 4.501777 3.391757 5.168052 5.405494 21 C 6.378848 6.463793 6.541365 1.491278 2.258728 22 C 6.503554 5.524513 6.114909 2.291412 3.357213 23 O 6.519750 6.025702 6.208434 2.329185 3.349952 24 O 6.673457 7.177681 6.978570 2.436013 2.827637 25 O 6.904190 5.397453 6.159474 3.455467 4.498459 11 12 13 14 15 11 C 0.000000 12 H 1.083715 0.000000 13 H 3.772422 4.082216 0.000000 14 H 3.557697 3.803337 3.252024 0.000000 15 C 4.671974 5.334723 2.130107 3.406818 0.000000 16 H 4.250507 5.059285 2.452671 3.815502 1.086877 17 H 5.709845 6.390436 3.082058 4.077406 1.086684 18 C 4.578498 5.212574 3.430068 2.128211 2.199504 19 H 4.143141 4.922104 3.854341 2.462569 2.652191 20 H 5.637252 6.289842 4.093194 3.080725 2.463260 21 C 2.289623 3.357553 4.337780 3.935820 4.135020 22 C 1.490780 2.259866 3.204639 4.161496 4.062099 23 O 2.328457 3.351746 3.661044 4.358374 3.734632 24 O 3.453465 4.498474 5.156577 4.491346 4.474413 25 O 2.436441 2.829179 3.099597 4.875374 4.336193 16 17 18 19 20 16 H 0.000000 17 H 1.826987 0.000000 18 C 2.655893 2.455085 0.000000 19 H 2.665387 3.026321 1.087165 0.000000 20 H 3.049020 2.212637 1.086767 1.822980 0.000000 21 C 3.404524 4.955930 3.879703 3.027034 4.754353 22 C 3.436458 5.107707 4.632924 4.235606 5.580426 23 O 2.862575 4.642978 4.234204 3.616343 5.065097 24 O 3.713485 5.090990 3.985572 2.963930 4.678259 25 O 3.768327 5.376754 5.345323 5.116068 6.227620 21 22 23 24 25 21 C 0.000000 22 C 2.263005 0.000000 23 O 1.392830 1.394754 0.000000 24 O 1.197045 3.404820 2.274641 0.000000 25 O 3.405031 1.197298 2.277188 4.489739 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.270643 -0.579249 -1.118172 2 6 0 -2.025528 -1.164249 -0.897109 3 6 0 -1.926949 1.244713 0.643341 4 6 0 -3.198247 1.269767 0.074337 5 1 0 -3.523674 -0.201968 -2.105681 6 1 0 -4.122698 -0.927284 -0.540186 7 1 0 -3.442851 2.026570 -0.666599 8 1 0 -4.044924 0.928987 0.664356 9 6 0 2.130876 -0.825369 -1.194662 10 1 0 2.173039 -1.677919 -1.858706 11 6 0 2.017067 0.475986 -1.474573 12 1 0 1.939076 0.976033 -2.432857 13 1 0 -1.136802 1.790055 0.124646 14 1 0 -1.238777 -0.950403 -1.623251 15 6 0 -1.538542 0.257261 1.548199 16 1 0 -0.520181 0.246061 1.927826 17 1 0 -2.278375 -0.143433 2.235929 18 6 0 -1.626658 -1.596179 0.367177 19 1 0 -0.632747 -2.011204 0.514897 20 1 0 -2.378804 -2.001520 1.038771 21 6 0 2.202056 -0.974336 0.287448 22 6 0 2.002827 1.229147 -0.188116 23 8 0 2.128951 0.300137 0.844537 24 8 0 2.298503 -1.965654 0.951453 25 8 0 1.898817 2.405651 0.008214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0838956 0.4736806 0.4154914 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.5275631964 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003022 0.002785 0.001181 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834251029 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.000193440 -0.000199608 -0.000202294 2 6 0.000107576 0.000196614 0.000518081 3 6 0.000008654 -0.000192758 0.000443827 4 6 -0.000157202 0.000258017 -0.000027217 5 1 0.000048807 -0.000048979 -0.000142004 6 1 0.000116202 -0.000137822 -0.000134286 7 1 -0.000043528 0.000110297 0.000004091 8 1 0.000033254 0.000157709 -0.000006361 9 6 0.000286103 0.001310230 0.000057245 10 1 -0.000065259 -0.000470325 -0.000217975 11 6 -0.000565586 -0.000319610 -0.000994445 12 1 0.000630334 -0.000034160 0.000840017 13 1 0.000163876 0.000098923 0.000139114 14 1 -0.000087621 -0.000242580 0.000005564 15 6 -0.000024006 0.000539523 -0.000126593 16 1 -0.000027204 -0.000040762 0.000020652 17 1 -0.000075816 -0.000019723 -0.000029735 18 6 0.000200663 -0.000476257 -0.000192722 19 1 -0.000025290 0.000112621 0.000000808 20 1 0.000052938 0.000020593 0.000011869 21 6 -0.001129727 -0.000195454 -0.001264978 22 6 -0.000074579 -0.000891141 -0.000242448 23 8 -0.000257934 0.000484033 0.000034937 24 8 0.001246780 -0.000752223 0.001428504 25 8 -0.000167997 0.000732840 0.000076350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428504 RMS 0.000447761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002027278 RMS 0.000210677 Search for a saddle point. Step number 138 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 129 133 134 135 136 137 138 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01431 -0.00085 0.00126 0.00274 0.00720 Eigenvalues --- 0.00876 0.01066 0.01309 0.01447 0.01697 Eigenvalues --- 0.01936 0.02606 0.02770 0.03171 0.03331 Eigenvalues --- 0.03918 0.04076 0.04191 0.04484 0.04558 Eigenvalues --- 0.05036 0.05161 0.05309 0.05430 0.05657 Eigenvalues --- 0.05770 0.06001 0.06255 0.06686 0.06883 Eigenvalues --- 0.07060 0.07261 0.07696 0.09400 0.10054 Eigenvalues --- 0.10265 0.10670 0.10848 0.13649 0.14144 Eigenvalues --- 0.15856 0.17036 0.17860 0.19599 0.21711 Eigenvalues --- 0.23947 0.27748 0.28072 0.28175 0.28261 Eigenvalues --- 0.28580 0.28891 0.29084 0.29239 0.29359 Eigenvalues --- 0.29370 0.29375 0.30036 0.30407 0.31853 Eigenvalues --- 0.32581 0.36162 0.38345 0.42416 0.42792 Eigenvalues --- 0.43919 0.72162 0.80703 4.48842 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D45 1 0.40086 -0.26537 0.21082 0.16765 -0.16746 D21 D39 D19 D50 D36 1 0.16564 -0.16555 0.16361 0.15876 0.15811 RFO step: Lambda0=2.009914767D-06 Lambda=-8.87158405D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.05727489 RMS(Int)= 0.00336744 Iteration 2 RMS(Cart)= 0.00540197 RMS(Int)= 0.00068981 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00068979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00001 0.00000 -0.00291 -0.00307 2.62996 R2 4.16005 0.00044 0.00000 -0.01134 -0.01042 4.14963 R3 2.05411 0.00007 0.00000 0.00074 0.00074 2.05485 R4 2.05381 -0.00013 0.00000 -0.00133 -0.00133 2.05248 R5 7.90056 0.00000 0.00000 -0.24246 -0.24233 7.65823 R6 2.06317 -0.00003 0.00000 -0.00063 -0.00063 2.06253 R7 2.63485 0.00004 0.00000 0.00448 0.00457 2.63942 R8 2.63248 0.00002 0.00000 -0.00346 -0.00287 2.62962 R9 8.58355 0.00014 0.00000 0.08990 0.08960 8.67316 R10 2.06212 -0.00006 0.00000 0.00035 0.00035 2.06247 R11 2.63526 -0.00015 0.00000 0.00364 0.00315 2.63841 R12 2.05413 0.00006 0.00000 0.00052 0.00052 2.05465 R13 2.05374 -0.00005 0.00000 -0.00052 -0.00052 2.05322 R14 2.04368 0.00050 0.00000 0.00675 0.00675 2.05043 R15 2.52463 -0.00011 0.00000 0.00210 0.00208 2.52670 R16 2.81811 -0.00012 0.00000 -0.00510 -0.00528 2.81282 R17 2.04792 -0.00105 0.00000 -0.01228 -0.01228 2.03565 R18 2.81717 -0.00016 0.00000 -0.00160 -0.00173 2.81544 R19 2.05390 -0.00005 0.00000 -0.00014 -0.00014 2.05376 R20 2.05354 -0.00002 0.00000 0.00030 0.00030 2.05383 R21 4.15646 0.00044 0.00000 -0.03851 -0.03936 4.11710 R22 2.05444 -0.00003 0.00000 -0.00064 -0.00064 2.05380 R23 2.05369 0.00000 0.00000 0.00084 0.00084 2.05453 R24 2.63207 0.00044 0.00000 0.00629 0.00668 2.63874 R25 2.26209 0.00203 0.00000 0.00943 0.00943 2.27151 R26 2.63570 -0.00003 0.00000 -0.00164 -0.00122 2.63448 R27 2.26257 0.00072 0.00000 0.00344 0.00344 2.26600 A1 1.81040 0.00002 0.00000 0.00146 0.00040 1.81079 A2 2.09195 -0.00006 0.00000 -0.00242 -0.00237 2.08958 A3 2.07345 -0.00007 0.00000 0.00017 0.00036 2.07381 A4 1.78059 0.00008 0.00000 0.00356 0.00407 1.78466 A5 1.57746 0.00004 0.00000 -0.00173 -0.00138 1.57609 A6 1.99522 0.00006 0.00000 0.00059 0.00049 1.99570 A7 2.57378 -0.00007 0.00000 -0.02513 -0.03016 2.54362 A8 2.04451 -0.00017 0.00000 -0.00478 -0.00430 2.04021 A9 2.12888 0.00015 0.00000 0.00085 0.00157 2.13045 A10 0.67674 0.00011 0.00000 -0.07103 -0.07268 0.60406 A11 1.37479 -0.00010 0.00000 0.06786 0.06979 1.44458 A12 2.04610 0.00001 0.00000 0.00126 0.00067 2.04677 A13 2.22056 -0.00003 0.00000 -0.07250 -0.07305 2.14751 A14 2.04616 -0.00004 0.00000 -0.00391 -0.00375 2.04241 A15 2.13170 0.00016 0.00000 0.00340 0.00400 2.13570 A16 0.69853 0.00000 0.00000 -0.00106 0.00104 0.69957 A17 1.51163 -0.00009 0.00000 0.03874 0.03889 1.55052 A18 2.04949 -0.00012 0.00000 -0.00229 -0.00314 2.04636 A19 1.80922 -0.00007 0.00000 -0.00264 -0.00256 1.80666 A20 1.78047 0.00009 0.00000 0.00308 0.00290 1.78337 A21 1.57590 0.00009 0.00000 0.00182 0.00192 1.57782 A22 2.09013 -0.00003 0.00000 -0.00204 -0.00192 2.08821 A23 2.07554 -0.00003 0.00000 0.00123 0.00110 2.07663 A24 1.99661 0.00001 0.00000 -0.00012 -0.00013 1.99648 A25 1.58936 0.00005 0.00000 -0.01333 -0.01275 1.57660 A26 1.57997 0.00001 0.00000 0.02279 0.02321 1.60318 A27 1.53941 -0.00024 0.00000 -0.00796 -0.00904 1.53038 A28 2.26865 -0.00014 0.00000 -0.00296 -0.00348 2.26516 A29 2.12897 -0.00007 0.00000 -0.00041 -0.00020 2.12877 A30 1.88557 0.00021 0.00000 0.00338 0.00368 1.88925 A31 1.71240 0.00000 0.00000 -0.02797 -0.02781 1.68459 A32 1.84598 0.00012 0.00000 0.01780 0.01709 1.86308 A33 1.05162 -0.00022 0.00000 0.00323 0.00413 1.05575 A34 2.26642 0.00000 0.00000 0.00188 0.00177 2.26819 A35 1.88823 0.00000 0.00000 -0.00239 -0.00227 1.88596 A36 2.12853 0.00000 0.00000 0.00048 0.00045 2.12898 A37 2.08852 0.00002 0.00000 -0.00617 -0.00616 2.08236 A38 2.07387 -0.00004 0.00000 -0.00162 -0.00163 2.07224 A39 1.81019 0.00004 0.00000 0.00483 0.00429 1.81448 A40 1.99660 0.00002 0.00000 -0.00177 -0.00190 1.99470 A41 1.78892 -0.00003 0.00000 0.00222 0.00239 1.79132 A42 1.57262 -0.00001 0.00000 0.01203 0.01232 1.58495 A43 1.81038 -0.00007 0.00000 0.00324 0.00356 1.81394 A44 2.09786 0.00004 0.00000 0.00078 0.00074 2.09860 A45 2.06906 0.00002 0.00000 -0.00482 -0.00498 2.06409 A46 1.78452 0.00000 0.00000 -0.00042 -0.00042 1.78410 A47 1.58100 -0.00001 0.00000 0.01419 0.01396 1.59496 A48 1.98928 -0.00002 0.00000 -0.00492 -0.00493 1.98435 A49 1.87927 -0.00025 0.00000 -0.00214 -0.00253 1.87674 A50 2.26252 0.00033 0.00000 0.00604 0.00623 2.26875 A51 2.14139 -0.00008 0.00000 -0.00391 -0.00372 2.13767 A52 1.87710 0.00002 0.00000 0.00186 0.00155 1.87865 A53 2.26370 0.00024 0.00000 0.00264 0.00278 2.26648 A54 2.14237 -0.00026 0.00000 -0.00446 -0.00432 2.13805 A55 1.89451 0.00002 0.00000 -0.00070 -0.00046 1.89405 D1 -1.04480 -0.00005 0.00000 -0.14131 -0.13999 -1.18479 D2 -1.64468 -0.00007 0.00000 -0.00174 -0.00332 -1.64800 D3 1.11046 -0.00008 0.00000 -0.00929 -0.00917 1.10129 D4 0.92385 0.00003 0.00000 -0.13699 -0.13578 0.78807 D5 0.32397 0.00001 0.00000 0.00258 0.00089 0.32486 D6 3.07912 0.00000 0.00000 -0.00497 -0.00496 3.07415 D7 -2.75822 -0.00008 0.00000 -0.14017 -0.13870 -2.89692 D8 2.92509 -0.00010 0.00000 -0.00060 -0.00203 2.92306 D9 -0.60295 -0.00011 0.00000 -0.00815 -0.00789 -0.61084 D10 0.00884 0.00003 0.00000 0.00641 0.00615 0.01499 D11 2.19090 0.00001 0.00000 0.00437 0.00420 2.19510 D12 -2.08429 0.00005 0.00000 0.00500 0.00484 -2.07945 D13 -2.17582 0.00005 0.00000 0.00688 0.00679 -2.16903 D14 0.00624 0.00003 0.00000 0.00484 0.00484 0.01108 D15 2.01424 0.00007 0.00000 0.00547 0.00548 2.01972 D16 2.10042 -0.00003 0.00000 0.00631 0.00619 2.10661 D17 -2.00070 -0.00005 0.00000 0.00427 0.00424 -1.99647 D18 0.00729 -0.00001 0.00000 0.00490 0.00488 0.01217 D19 -2.06016 0.00010 0.00000 0.10926 0.10918 -1.95098 D20 0.20888 -0.00004 0.00000 0.10666 0.10599 0.31488 D21 2.09432 0.00017 0.00000 0.10936 0.10887 2.20319 D22 -1.12921 0.00007 0.00000 -0.04280 -0.04415 -1.17336 D23 1.13984 -0.00007 0.00000 -0.04540 -0.04734 1.09249 D24 3.02528 0.00014 0.00000 -0.04271 -0.04447 2.98081 D25 1.88707 0.00004 0.00000 0.00373 0.00440 1.89147 D26 -2.12707 -0.00010 0.00000 0.00112 0.00121 -2.12586 D27 -0.24163 0.00011 0.00000 0.00382 0.00409 -0.23754 D28 -1.12074 0.00008 0.00000 0.00065 0.00003 -1.12071 D29 -3.09738 0.00011 0.00000 -0.00161 -0.00245 -3.09983 D30 0.59542 0.00004 0.00000 0.01778 0.01700 0.61241 D31 1.54592 0.00000 0.00000 0.03223 0.03224 1.57816 D32 -0.43071 0.00003 0.00000 0.02997 0.02976 -0.40095 D33 -3.02110 -0.00004 0.00000 0.04936 0.04921 -2.97190 D34 1.63407 0.00003 0.00000 -0.00817 -0.00688 1.62719 D35 -0.34257 0.00006 0.00000 -0.01043 -0.00936 -0.35193 D36 -2.93296 -0.00001 0.00000 0.00896 0.01008 -2.92287 D37 0.85270 0.00002 0.00000 -0.00380 -0.00367 0.84903 D38 -1.11404 -0.00003 0.00000 -0.00474 -0.00451 -1.11855 D39 2.56423 0.00007 0.00000 -0.00280 -0.00255 2.56168 D40 1.66119 0.00000 0.00000 -0.00631 -0.00680 1.65439 D41 -0.30554 -0.00005 0.00000 -0.00726 -0.00765 -0.31319 D42 -2.91046 0.00005 0.00000 -0.00532 -0.00568 -2.91614 D43 -1.11833 0.00002 0.00000 0.00298 0.00283 -1.11550 D44 -3.08506 -0.00003 0.00000 0.00204 0.00199 -3.08308 D45 0.59320 0.00007 0.00000 0.00398 0.00395 0.59715 D46 -1.69219 -0.00014 0.00000 -0.01264 -0.01192 -1.70411 D47 0.67223 -0.00008 0.00000 -0.01706 -0.01687 0.65536 D48 2.73466 -0.00014 0.00000 -0.02531 -0.02459 2.71007 D49 3.03121 -0.00011 0.00000 -0.09198 -0.09176 2.93944 D50 -0.88756 -0.00005 0.00000 -0.09640 -0.09672 -0.98427 D51 1.17487 -0.00011 0.00000 -0.10465 -0.10444 1.07044 D52 0.55278 -0.00002 0.00000 -0.01069 -0.01024 0.54254 D53 2.91720 0.00004 0.00000 -0.01511 -0.01519 2.90201 D54 -1.30355 -0.00003 0.00000 -0.02336 -0.02291 -1.32646 D55 3.08580 -0.00002 0.00000 -0.00386 -0.00405 3.08175 D56 -0.59914 0.00000 0.00000 -0.02360 -0.02363 -0.62278 D57 1.10854 -0.00001 0.00000 -0.00701 -0.00700 1.10154 D58 0.76926 0.00002 0.00000 0.05640 0.05646 0.82572 D59 -2.91568 0.00003 0.00000 0.03666 0.03688 -2.87880 D60 -1.20799 0.00002 0.00000 0.05325 0.05351 -1.15448 D61 0.30693 -0.00001 0.00000 0.00576 0.00572 0.31265 D62 2.90517 0.00000 0.00000 -0.01397 -0.01387 2.89131 D63 -1.67032 -0.00001 0.00000 0.00262 0.00277 -1.66756 D64 0.46689 0.00006 0.00000 -0.00049 -0.00226 0.46463 D65 -1.60064 -0.00012 0.00000 0.00142 0.00053 -1.60011 D66 1.53624 -0.00018 0.00000 -0.00534 -0.00626 1.52998 D67 2.06961 0.00013 0.00000 0.00112 0.00036 2.06997 D68 0.00208 -0.00004 0.00000 0.00304 0.00315 0.00523 D69 3.13896 -0.00011 0.00000 -0.00373 -0.00364 3.13532 D70 -1.07389 0.00031 0.00000 0.00046 -0.00038 -1.07427 D71 -3.14142 0.00014 0.00000 0.00238 0.00241 -3.13901 D72 -0.00454 0.00007 0.00000 -0.00439 -0.00438 -0.00892 D73 -1.57400 0.00001 0.00000 -0.01675 -0.01680 -1.59079 D74 1.56237 -0.00006 0.00000 -0.01894 -0.01899 1.54338 D75 3.13610 0.00009 0.00000 0.00393 0.00388 3.13998 D76 -0.01072 0.00003 0.00000 0.00174 0.00169 -0.00903 D77 -0.00377 -0.00007 0.00000 0.00453 0.00456 0.00079 D78 3.13260 -0.00014 0.00000 0.00234 0.00236 3.13496 D79 1.56552 -0.00013 0.00000 -0.02823 -0.02786 1.53767 D80 -1.56892 -0.00008 0.00000 -0.03299 -0.03267 -1.60159 D81 0.01138 -0.00005 0.00000 0.00286 0.00280 0.01418 D82 -3.12306 0.00000 0.00000 -0.00189 -0.00201 -3.12507 D83 -3.13448 -0.00011 0.00000 -0.00325 -0.00333 -3.13780 D84 0.01427 -0.00006 0.00000 -0.00801 -0.00814 0.00613 D85 0.01232 0.00000 0.00000 0.00869 0.00850 0.02083 D86 2.20537 0.00002 0.00000 0.01080 0.01072 2.21609 D87 -2.07570 -0.00001 0.00000 0.00914 0.00903 -2.06667 D88 -2.17217 -0.00002 0.00000 0.01245 0.01241 -2.15976 D89 0.02087 0.00000 0.00000 0.01456 0.01463 0.03550 D90 2.02299 -0.00003 0.00000 0.01291 0.01294 2.03593 D91 2.10294 -0.00004 0.00000 0.01108 0.01101 2.11395 D92 -1.98721 -0.00002 0.00000 0.01319 0.01323 -1.97398 D93 0.01491 -0.00004 0.00000 0.01154 0.01154 0.02645 D94 0.01099 0.00004 0.00000 -0.00266 -0.00272 0.00827 D95 -3.12581 0.00009 0.00000 -0.00069 -0.00077 -3.12658 D96 -0.01366 0.00001 0.00000 0.00006 0.00012 -0.01353 D97 3.12139 -0.00004 0.00000 0.00444 0.00453 3.12593 Item Value Threshold Converged? Maximum Force 0.002027 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.245771 0.001800 NO RMS Displacement 0.060315 0.001200 NO Predicted change in Energy=-2.010798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895526 -1.362610 0.481555 2 6 0 -0.536047 -1.410128 0.187557 3 6 0 -1.002870 1.338338 0.788926 4 6 0 -2.252584 0.750629 0.959748 5 1 0 -2.623889 -1.547644 -0.304350 6 1 0 -2.226622 -1.649420 1.475427 7 1 0 -3.063800 1.005276 0.282071 8 1 0 -2.573543 0.477701 1.961254 9 6 0 2.371075 -0.292517 -2.405289 10 1 0 2.506847 -1.325540 -2.708181 11 6 0 1.594390 0.658994 -2.933640 12 1 0 0.924358 0.616442 -3.776044 13 1 0 -0.798017 1.794861 -0.181025 14 1 0 -0.254820 -1.322522 -0.863391 15 6 0 0.095906 1.002099 1.582002 16 1 0 1.062709 1.450660 1.369342 17 1 0 -0.068355 0.770375 2.631072 18 6 0 0.439490 -1.103175 1.138834 19 1 0 1.491599 -1.112229 0.866489 20 1 0 0.253765 -1.378584 2.174055 21 6 0 3.098186 0.290543 -1.244715 22 6 0 1.773977 1.900702 -2.130140 23 8 0 2.702877 1.624678 -1.127898 24 8 0 3.885939 -0.217525 -0.492256 25 8 0 1.256732 2.975765 -2.250891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391717 0.000000 3 C 2.861195 2.851953 0.000000 4 C 2.195892 2.865597 1.391534 0.000000 5 H 1.087381 2.149411 3.485950 2.649127 0.000000 6 H 1.086124 2.138671 3.300841 2.454961 1.826413 7 H 2.647931 3.497519 2.148316 1.087273 2.656089 8 H 2.456819 3.295647 2.140575 1.086516 3.039329 9 C 5.261449 4.052562 4.924043 5.812904 5.562279 10 H 5.436605 4.201388 5.625311 6.357387 5.670290 11 C 5.284880 4.308352 4.589637 5.474128 5.438410 12 H 5.476818 4.685072 5.007423 5.704270 5.415347 13 H 3.407809 3.236732 1.091412 2.123098 3.810690 14 H 2.121887 1.091446 3.220234 3.407764 2.444524 15 C 3.281560 2.857041 1.396187 2.442507 4.178134 16 H 4.177776 3.483783 2.148515 3.413060 5.038063 17 H 3.536750 3.308186 2.142289 2.750376 4.529974 18 C 2.439595 1.396719 2.857241 3.273519 3.415352 19 H 3.418111 2.158945 3.497666 4.183042 4.300894 20 H 2.735738 2.137984 3.298391 3.505692 3.801574 21 C 5.536252 4.260438 4.695981 5.805349 6.083203 22 C 5.561961 4.655054 4.067933 5.204159 5.879271 23 O 5.714852 4.629373 4.181957 5.447827 6.254302 24 O 5.973682 4.630163 5.287967 6.381779 6.646984 25 O 6.018679 5.328803 4.126434 5.251165 6.269727 6 7 8 9 10 6 H 0.000000 7 H 3.028592 0.000000 8 H 2.209304 1.827113 0.000000 9 C 6.167654 6.200325 6.641474 0.000000 10 H 6.325599 6.738428 7.132017 1.085041 0.000000 11 C 6.274454 5.670930 6.431526 1.337074 2.195857 12 H 6.529988 5.703059 6.720948 2.190472 2.723215 13 H 4.080173 2.443701 3.078434 4.398596 5.200534 14 H 3.076514 3.823754 4.073806 3.214604 3.321154 15 C 3.526478 3.416661 2.746777 4.769792 5.443916 16 H 4.521222 4.290525 3.810425 4.358707 5.139943 17 H 3.442243 3.813879 2.609651 5.696094 6.287459 18 C 2.742231 4.177637 3.500559 4.116916 4.372978 19 H 3.805857 5.057373 4.500196 3.485676 3.722163 20 H 2.591091 4.502069 3.388915 5.160710 5.377306 21 C 6.286192 6.388426 6.517804 1.488483 2.259013 22 C 6.450447 5.479474 6.137212 2.289639 3.358552 23 O 6.465058 5.968771 6.220854 2.327543 3.352537 24 O 6.579172 7.098852 6.944635 2.441339 2.835475 25 O 6.885604 5.381981 6.217194 3.456482 4.502570 11 12 13 14 15 11 C 0.000000 12 H 1.077218 0.000000 13 H 3.819778 4.156851 0.000000 14 H 3.410559 3.692369 3.237092 0.000000 15 C 4.770137 5.435414 2.129750 3.392170 0.000000 16 H 4.407389 5.214408 2.446306 3.796250 1.086803 17 H 5.808885 6.485392 3.080562 4.077530 1.086841 18 C 4.585203 5.229551 3.416440 2.130513 2.178676 19 H 4.193898 4.986299 3.845881 2.467121 2.632546 20 H 5.660172 6.311379 4.089425 3.080240 2.458271 21 C 2.291206 3.352516 4.309850 3.740325 4.184535 22 C 1.489867 2.253924 3.228840 4.013707 4.171740 23 O 2.328517 3.345496 3.630674 4.183768 3.811491 24 O 3.461191 4.499970 5.107447 4.301703 4.489363 25 O 2.438768 2.828952 3.146566 4.762900 4.464745 16 17 18 19 20 16 H 0.000000 17 H 1.825940 0.000000 18 C 2.638865 2.448442 0.000000 19 H 2.646735 3.015195 1.086824 0.000000 20 H 3.050668 2.220507 1.087210 1.820139 0.000000 21 C 3.510318 5.027817 3.833069 3.001013 4.750232 22 C 3.599280 5.228859 4.635766 4.258789 5.620575 23 O 2.992765 4.747570 4.207395 3.596586 5.091230 24 O 3.770811 5.134936 3.914440 2.894745 4.652952 25 O 3.933152 5.518439 5.366179 5.146350 6.288597 21 22 23 24 25 21 C 0.000000 22 C 2.264977 0.000000 23 O 1.396363 1.394107 0.000000 24 O 1.202033 3.410270 2.279778 0.000000 25 O 3.407897 1.199118 2.275497 4.494734 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.153387 -0.537932 -1.214910 2 6 0 -1.929357 -1.127323 -0.912842 3 6 0 -1.961518 1.228131 0.694777 4 6 0 -3.185602 1.267812 0.034165 5 1 0 -3.326333 -0.133718 -2.209444 6 1 0 -4.047469 -0.904096 -0.718717 7 1 0 -3.376935 2.049257 -0.697204 8 1 0 -4.072626 0.906444 0.547117 9 6 0 2.100886 -0.812078 -1.197477 10 1 0 2.125321 -1.657329 -1.877380 11 6 0 2.023422 0.496378 -1.461508 12 1 0 1.963394 1.008966 -2.407049 13 1 0 -1.138546 1.788750 0.248006 14 1 0 -1.091125 -0.889167 -1.570036 15 6 0 -1.629496 0.212045 1.592924 16 1 0 -0.638399 0.198850 2.038673 17 1 0 -2.410112 -0.200962 2.226397 18 6 0 -1.625766 -1.590593 0.369358 19 1 0 -0.646270 -2.010857 0.581848 20 1 0 -2.426154 -2.026401 0.962212 21 6 0 2.158394 -0.986858 0.279589 22 6 0 2.014621 1.229493 -0.164524 23 8 0 2.109328 0.284160 0.855727 24 8 0 2.226594 -1.991165 0.936553 25 8 0 1.940588 2.406482 0.052504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0728672 0.4792792 0.4220426 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.5147081480 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.008578 0.007272 0.001749 Ang= -1.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834166143 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096921 -0.001754323 -0.000642748 2 6 0.000424537 -0.000300312 0.000240225 3 6 -0.000313665 0.000546820 -0.000395633 4 6 -0.000306181 0.001781098 0.000329534 5 1 0.000060771 0.000129645 0.000110726 6 1 -0.000163115 -0.000146507 0.000333652 7 1 0.000014341 -0.000116919 0.000071762 8 1 -0.000017821 -0.000029952 0.000193927 9 6 0.000112080 -0.001917618 -0.002160309 10 1 -0.000279373 0.001882417 0.000463321 11 6 0.002616706 -0.000633146 0.003577097 12 1 -0.002079592 -0.000393182 -0.002861334 13 1 0.000267744 0.000151862 0.000154786 14 1 0.000220331 -0.000123171 -0.000122031 15 6 0.000073228 -0.000238584 0.000077423 16 1 0.000237908 -0.000073467 0.000001111 17 1 -0.000064395 -0.000191481 -0.000008906 18 6 -0.000528787 0.000003089 0.000327387 19 1 0.000097598 0.000046425 -0.000435809 20 1 -0.000106475 0.000284292 -0.000001971 21 6 0.003447826 -0.000016428 0.005201476 22 6 -0.000150480 0.002630184 0.000314713 23 8 0.000464511 -0.001929508 -0.000096857 24 8 -0.004525257 0.002444163 -0.004555968 25 8 0.000400638 -0.002035396 -0.000115574 ------------------------------------------------------------------- Cartesian Forces: Max 0.005201476 RMS 0.001439515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006850088 RMS 0.000670494 Search for a saddle point. Step number 139 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 123 124 127 128 130 131 132 133 134 135 136 138 139 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01389 -0.00124 0.00065 0.00207 0.00703 Eigenvalues --- 0.00890 0.01050 0.01335 0.01445 0.01683 Eigenvalues --- 0.01888 0.02551 0.02756 0.03168 0.03337 Eigenvalues --- 0.03918 0.04079 0.04205 0.04493 0.04550 Eigenvalues --- 0.05057 0.05154 0.05323 0.05447 0.05664 Eigenvalues --- 0.05767 0.05983 0.06240 0.06676 0.06900 Eigenvalues --- 0.07085 0.07235 0.07654 0.09408 0.10050 Eigenvalues --- 0.10293 0.10655 0.10820 0.13719 0.14144 Eigenvalues --- 0.15848 0.17207 0.17876 0.19535 0.21704 Eigenvalues --- 0.23934 0.27623 0.28078 0.28174 0.28261 Eigenvalues --- 0.28580 0.28893 0.29084 0.29242 0.29362 Eigenvalues --- 0.29370 0.29379 0.29982 0.30536 0.31846 Eigenvalues --- 0.32634 0.36187 0.38351 0.42402 0.42780 Eigenvalues --- 0.43912 0.72272 0.80702 4.48637 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.37930 -0.28582 0.21909 0.19076 0.18832 R9 D19 D39 D45 D36 1 0.18618 0.18496 -0.17152 -0.15878 0.15253 RFO step: Lambda0=3.273276596D-05 Lambda=-1.24543624D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.04621827 RMS(Int)= 0.00478545 Iteration 2 RMS(Cart)= 0.00814905 RMS(Int)= 0.00038211 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00038200 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62996 0.00028 0.00000 0.00098 0.00102 2.63098 R2 4.14963 0.00181 0.00000 -0.05804 -0.05814 4.09149 R3 2.05485 -0.00014 0.00000 -0.00057 -0.00057 2.05428 R4 2.05248 0.00039 0.00000 0.00244 0.00244 2.05492 R5 7.65823 0.00019 0.00000 0.05869 0.05872 7.71695 R6 2.06253 0.00016 0.00000 0.00105 0.00105 2.06358 R7 2.63942 -0.00034 0.00000 -0.00349 -0.00337 2.63605 R8 2.62962 0.00014 0.00000 0.00545 0.00536 2.63498 R9 8.67316 0.00006 0.00000 0.26854 0.26842 8.94157 R10 2.06247 -0.00002 0.00000 -0.00016 -0.00016 2.06231 R11 2.63841 0.00027 0.00000 -0.00492 -0.00488 2.63353 R12 2.05465 -0.00008 0.00000 -0.00050 -0.00050 2.05415 R13 2.05322 0.00019 0.00000 0.00078 0.00078 2.05399 R14 2.05043 -0.00196 0.00000 -0.01350 -0.01350 2.03693 R15 2.52670 -0.00119 0.00000 -0.00379 -0.00375 2.52295 R16 2.81282 0.00052 0.00000 0.00864 0.00868 2.82150 R17 2.03565 0.00355 0.00000 0.02259 0.02259 2.05824 R18 2.81544 0.00036 0.00000 0.00679 0.00686 2.82230 R19 2.05376 0.00018 0.00000 0.00154 0.00154 2.05530 R20 2.05383 0.00004 0.00000 0.00102 0.00102 2.05485 R21 4.11710 -0.00009 0.00000 -0.04064 -0.04031 4.07679 R22 2.05380 0.00020 0.00000 0.00147 0.00147 2.05527 R23 2.05453 -0.00006 0.00000 0.00021 0.00021 2.05474 R24 2.63874 -0.00174 0.00000 -0.01118 -0.01132 2.62743 R25 2.27151 -0.00685 0.00000 -0.01290 -0.01290 2.25861 R26 2.63448 -0.00004 0.00000 -0.00035 -0.00047 2.63401 R27 2.26600 -0.00199 0.00000 -0.00490 -0.00490 2.26111 A1 1.81079 -0.00023 0.00000 0.00373 0.00401 1.81480 A2 2.08958 0.00009 0.00000 0.00291 0.00287 2.09245 A3 2.07381 0.00000 0.00000 -0.00631 -0.00647 2.06734 A4 1.78466 0.00005 0.00000 -0.00513 -0.00531 1.77935 A5 1.57609 0.00009 0.00000 0.01915 0.01916 1.59524 A6 1.99570 -0.00004 0.00000 -0.00593 -0.00593 1.98977 A7 2.54362 0.00003 0.00000 0.04549 0.04563 2.58926 A8 2.04021 0.00014 0.00000 -0.00037 0.00066 2.04088 A9 2.13045 -0.00011 0.00000 -0.01084 -0.01153 2.11892 A10 0.60406 -0.00007 0.00000 0.00645 0.00997 0.61403 A11 1.44458 0.00002 0.00000 -0.01604 -0.01578 1.42880 A12 2.04677 -0.00006 0.00000 -0.00329 -0.00481 2.04196 A13 2.14751 0.00018 0.00000 -0.01610 -0.01656 2.13095 A14 2.04241 0.00020 0.00000 -0.00223 -0.00206 2.04035 A15 2.13570 -0.00014 0.00000 -0.00730 -0.00787 2.12783 A16 0.69957 0.00004 0.00000 0.02708 0.02737 0.72694 A17 1.55052 -0.00017 0.00000 -0.01784 -0.01810 1.53242 A18 2.04636 -0.00008 0.00000 0.00287 0.00302 2.04938 A19 1.80666 -0.00009 0.00000 0.00909 0.00917 1.81583 A20 1.78337 0.00000 0.00000 -0.00293 -0.00301 1.78036 A21 1.57782 0.00003 0.00000 0.01338 0.01341 1.59122 A22 2.08821 0.00007 0.00000 -0.00412 -0.00420 2.08401 A23 2.07663 -0.00003 0.00000 -0.00076 -0.00087 2.07576 A24 1.99648 -0.00002 0.00000 -0.00510 -0.00513 1.99135 A25 1.57660 0.00005 0.00000 -0.01133 -0.01104 1.56557 A26 1.60318 0.00010 0.00000 -0.00469 -0.00457 1.59861 A27 1.53038 -0.00035 0.00000 0.01594 0.01553 1.54591 A28 2.26516 0.00017 0.00000 0.00458 0.00464 2.26980 A29 2.12877 0.00018 0.00000 -0.00061 -0.00066 2.12811 A30 1.88925 -0.00035 0.00000 -0.00396 -0.00398 1.88527 A31 1.68459 0.00017 0.00000 -0.02647 -0.02688 1.65772 A32 1.86308 0.00015 0.00000 0.01674 0.01660 1.87968 A33 1.05575 -0.00029 0.00000 0.00827 0.00885 1.06461 A34 2.26819 -0.00016 0.00000 0.00182 0.00221 2.27039 A35 1.88596 0.00009 0.00000 -0.00003 -0.00016 1.88580 A36 2.12898 0.00008 0.00000 -0.00181 -0.00206 2.12692 A37 2.08236 0.00002 0.00000 0.00326 0.00335 2.08571 A38 2.07224 0.00004 0.00000 -0.00488 -0.00502 2.06722 A39 1.81448 0.00010 0.00000 0.00343 0.00351 1.81799 A40 1.99470 0.00001 0.00000 -0.00405 -0.00406 1.99064 A41 1.79132 -0.00015 0.00000 0.00127 0.00115 1.79247 A42 1.58495 -0.00008 0.00000 0.00506 0.00511 1.59006 A43 1.81394 0.00038 0.00000 0.00391 0.00408 1.81802 A44 2.09860 -0.00023 0.00000 -0.00395 -0.00412 2.09449 A45 2.06409 0.00004 0.00000 -0.00073 -0.00067 2.06341 A46 1.78410 -0.00020 0.00000 0.00138 0.00129 1.78539 A47 1.59496 -0.00017 0.00000 0.00903 0.00900 1.60395 A48 1.98435 0.00019 0.00000 -0.00288 -0.00290 1.98145 A49 1.87674 0.00052 0.00000 0.00430 0.00437 1.88111 A50 2.26875 -0.00086 0.00000 -0.00925 -0.00931 2.25944 A51 2.13767 0.00034 0.00000 0.00502 0.00496 2.14263 A52 1.87865 -0.00013 0.00000 -0.00017 -0.00004 1.87861 A53 2.26648 -0.00058 0.00000 -0.00687 -0.00693 2.25955 A54 2.13805 0.00071 0.00000 0.00703 0.00696 2.14501 A55 1.89405 -0.00012 0.00000 -0.00012 -0.00021 1.89384 D1 -1.18479 0.00005 0.00000 -0.01749 -0.01807 -1.20286 D2 -1.64800 -0.00002 0.00000 0.04909 0.05005 -1.59795 D3 1.10129 -0.00009 0.00000 0.00712 0.00701 1.10830 D4 0.78807 0.00000 0.00000 -0.01977 -0.02038 0.76769 D5 0.32486 -0.00008 0.00000 0.04681 0.04774 0.37260 D6 3.07415 -0.00015 0.00000 0.00485 0.00470 3.07885 D7 -2.89692 0.00008 0.00000 -0.04037 -0.04103 -2.93794 D8 2.92306 0.00001 0.00000 0.02621 0.02710 2.95015 D9 -0.61084 -0.00007 0.00000 -0.01576 -0.01594 -0.62678 D10 0.01499 0.00001 0.00000 -0.01827 -0.01819 -0.00320 D11 2.19510 0.00005 0.00000 -0.02025 -0.02027 2.17483 D12 -2.07945 0.00004 0.00000 -0.02258 -0.02264 -2.10209 D13 -2.16903 -0.00002 0.00000 -0.02084 -0.02075 -2.18977 D14 0.01108 0.00003 0.00000 -0.02282 -0.02282 -0.01174 D15 2.01972 0.00001 0.00000 -0.02515 -0.02519 1.99452 D16 2.10661 0.00000 0.00000 -0.01882 -0.01869 2.08792 D17 -1.99647 0.00004 0.00000 -0.02080 -0.02076 -2.01723 D18 0.01217 0.00003 0.00000 -0.02313 -0.02313 -0.01097 D19 -1.95098 -0.00006 0.00000 -0.03984 -0.03990 -1.99088 D20 0.31488 0.00012 0.00000 -0.03595 -0.03581 0.27907 D21 2.20319 -0.00025 0.00000 -0.03944 -0.03936 2.16384 D22 -1.17336 0.00012 0.00000 -0.18010 -0.17955 -1.35291 D23 1.09249 0.00030 0.00000 -0.17622 -0.17546 0.91704 D24 2.98081 -0.00007 0.00000 -0.17970 -0.17901 2.80181 D25 1.89147 0.00010 0.00000 -0.05044 -0.05083 1.84064 D26 -2.12586 0.00028 0.00000 -0.04655 -0.04673 -2.17260 D27 -0.23754 -0.00008 0.00000 -0.05003 -0.05028 -0.28783 D28 -1.12071 -0.00012 0.00000 0.00623 0.00632 -1.11439 D29 -3.09983 -0.00003 0.00000 0.00364 0.00381 -3.09601 D30 0.61241 -0.00009 0.00000 0.01897 0.01916 0.63157 D31 1.57816 -0.00016 0.00000 0.04706 0.04703 1.62519 D32 -0.40095 -0.00007 0.00000 0.04448 0.04452 -0.35643 D33 -2.97190 -0.00013 0.00000 0.05981 0.05987 -2.91203 D34 1.62719 -0.00015 0.00000 -0.03528 -0.03559 1.59160 D35 -0.35193 -0.00006 0.00000 -0.03786 -0.03809 -0.39002 D36 -2.92287 -0.00012 0.00000 -0.02253 -0.02275 -2.94562 D37 0.84903 -0.00010 0.00000 -0.03341 -0.03352 0.81551 D38 -1.11855 -0.00008 0.00000 -0.03421 -0.03421 -1.15276 D39 2.56168 -0.00013 0.00000 -0.01237 -0.01238 2.54930 D40 1.65439 0.00004 0.00000 -0.00327 -0.00341 1.65098 D41 -0.31319 0.00007 0.00000 -0.00407 -0.00409 -0.31728 D42 -2.91614 0.00002 0.00000 0.01777 0.01774 -2.89840 D43 -1.11550 0.00012 0.00000 0.01635 0.01621 -1.09929 D44 -3.08308 0.00015 0.00000 0.01555 0.01552 -3.06755 D45 0.59715 0.00010 0.00000 0.03739 0.03735 0.63451 D46 -1.70411 0.00005 0.00000 -0.00748 -0.00789 -1.71200 D47 0.65536 0.00003 0.00000 -0.01196 -0.01236 0.64300 D48 2.71007 0.00003 0.00000 -0.02174 -0.02201 2.68806 D49 2.93944 -0.00010 0.00000 -0.03768 -0.03776 2.90168 D50 -0.98427 -0.00012 0.00000 -0.04216 -0.04223 -1.02650 D51 1.07044 -0.00012 0.00000 -0.05194 -0.05188 1.01856 D52 0.54254 -0.00018 0.00000 -0.03948 -0.03972 0.50282 D53 2.90201 -0.00021 0.00000 -0.04396 -0.04419 2.85782 D54 -1.32646 -0.00020 0.00000 -0.05374 -0.05384 -1.38030 D55 3.08175 -0.00005 0.00000 0.00010 0.00011 3.08185 D56 -0.62278 0.00008 0.00000 -0.01207 -0.01208 -0.63486 D57 1.10154 0.00006 0.00000 -0.00565 -0.00563 1.09591 D58 0.82572 -0.00007 0.00000 0.03864 0.03872 0.86444 D59 -2.87880 0.00006 0.00000 0.02648 0.02653 -2.85227 D60 -1.15448 0.00003 0.00000 0.03290 0.03298 -1.12150 D61 0.31265 -0.00003 0.00000 0.02079 0.02085 0.33349 D62 2.89131 0.00010 0.00000 0.00862 0.00866 2.89997 D63 -1.66756 0.00008 0.00000 0.01504 0.01511 -1.65245 D64 0.46463 0.00007 0.00000 0.00806 0.00735 0.47198 D65 -1.60011 -0.00022 0.00000 0.00992 0.00956 -1.59056 D66 1.52998 -0.00019 0.00000 0.00858 0.00818 1.53816 D67 2.06997 0.00024 0.00000 -0.01034 -0.01064 2.05933 D68 0.00523 -0.00005 0.00000 -0.00848 -0.00844 -0.00321 D69 3.13532 -0.00002 0.00000 -0.00981 -0.00981 3.12550 D70 -1.07427 0.00042 0.00000 -0.00710 -0.00742 -1.08168 D71 -3.13901 0.00012 0.00000 -0.00524 -0.00521 3.13896 D72 -0.00892 0.00016 0.00000 -0.00658 -0.00659 -0.01551 D73 -1.59079 -0.00011 0.00000 0.00872 0.00881 -1.58199 D74 1.54338 -0.00006 0.00000 0.01796 0.01800 1.56138 D75 3.13998 0.00006 0.00000 0.01210 0.01210 -3.13110 D76 -0.00903 0.00011 0.00000 0.02134 0.02130 0.01227 D77 0.00079 -0.00010 0.00000 0.00915 0.00918 0.00997 D78 3.13496 -0.00006 0.00000 0.01840 0.01837 -3.12985 D79 1.53767 -0.00011 0.00000 -0.02699 -0.02705 1.51061 D80 -1.60159 0.00012 0.00000 -0.02324 -0.02333 -1.62492 D81 0.01418 -0.00016 0.00000 0.00189 0.00196 0.01614 D82 -3.12507 0.00007 0.00000 0.00564 0.00567 -3.11939 D83 -3.13780 -0.00013 0.00000 0.00072 0.00075 -3.13706 D84 0.00613 0.00009 0.00000 0.00446 0.00447 0.01060 D85 0.02083 0.00001 0.00000 -0.00984 -0.00960 0.01123 D86 2.21609 -0.00017 0.00000 -0.01190 -0.01180 2.20429 D87 -2.06667 -0.00005 0.00000 -0.01244 -0.01235 -2.07902 D88 -2.15976 0.00001 0.00000 -0.01563 -0.01549 -2.17524 D89 0.03550 -0.00017 0.00000 -0.01769 -0.01768 0.01781 D90 2.03593 -0.00005 0.00000 -0.01823 -0.01824 2.01769 D91 2.11395 0.00003 0.00000 -0.01289 -0.01275 2.10120 D92 -1.97398 -0.00014 0.00000 -0.01495 -0.01494 -1.98892 D93 0.02645 -0.00002 0.00000 -0.01549 -0.01550 0.01096 D94 0.00827 0.00000 0.00000 -0.00783 -0.00782 0.00046 D95 -3.12658 -0.00003 0.00000 -0.01615 -0.01619 3.14042 D96 -0.01353 0.00009 0.00000 0.00397 0.00394 -0.00960 D97 3.12593 -0.00011 0.00000 0.00054 0.00050 3.12642 Item Value Threshold Converged? Maximum Force 0.006850 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.234950 0.001800 NO RMS Displacement 0.051754 0.001200 NO Predicted change in Energy=-2.520968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.918655 -1.339360 0.488310 2 6 0 -0.565377 -1.376199 0.163270 3 6 0 -1.029256 1.338459 0.855776 4 6 0 -2.274319 0.730798 1.013387 5 1 0 -2.665845 -1.507449 -0.283180 6 1 0 -2.222816 -1.670545 1.478398 7 1 0 -3.087177 0.997728 0.342867 8 1 0 -2.597622 0.445412 2.011105 9 6 0 2.423069 -0.307267 -2.406292 10 1 0 2.565506 -1.344387 -2.663116 11 6 0 1.651314 0.620858 -2.976764 12 1 0 0.986858 0.548603 -3.836749 13 1 0 -0.832682 1.819967 -0.103655 14 1 0 -0.303950 -1.217211 -0.884987 15 6 0 0.071782 0.973455 1.628191 16 1 0 1.038082 1.433540 1.434542 17 1 0 -0.091629 0.707262 2.669743 18 6 0 0.417837 -1.092231 1.111162 19 1 0 1.466323 -1.086132 0.822171 20 1 0 0.252023 -1.414262 2.136381 21 6 0 3.134228 0.326437 -1.256535 22 6 0 1.811433 1.891685 -2.208718 23 8 0 2.726856 1.653860 -1.184859 24 8 0 3.922126 -0.150393 -0.494716 25 8 0 1.283666 2.952539 -2.375221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392254 0.000000 3 C 2.845483 2.839739 0.000000 4 C 2.165123 2.842995 1.394372 0.000000 5 H 1.087080 2.151397 3.474886 2.616128 0.000000 6 H 1.087415 2.136190 3.296414 2.446495 1.823740 7 H 2.616978 3.468034 2.148071 1.087008 2.616365 8 H 2.442398 3.295874 2.142916 1.086927 3.013645 9 C 5.319258 4.083635 5.026734 5.902308 5.643145 10 H 5.480804 4.218044 5.701103 6.422380 5.749584 11 C 5.347324 4.331486 4.731678 5.598570 5.515700 12 H 5.541890 4.702600 5.168015 5.847417 5.495220 13 H 3.392803 3.218413 1.091330 2.124239 3.803211 14 H 2.123237 1.092000 3.176125 3.358708 2.454579 15 C 3.257343 2.841275 1.393606 2.437428 4.159666 16 H 4.162525 3.475895 2.148929 3.412215 5.031804 17 H 3.505045 3.293578 2.137295 2.740111 4.500143 18 C 2.430682 1.394936 2.840344 3.252799 3.409646 19 H 3.410816 2.155480 3.479609 4.162955 4.298153 20 H 2.726461 2.136061 3.295314 3.499257 3.791689 21 C 5.599195 4.312991 4.777096 5.879492 6.160471 22 C 5.623803 4.685575 4.215056 5.331321 5.942039 23 O 5.774048 4.673061 4.286263 5.540404 6.315704 24 O 6.041085 4.698215 5.343846 6.437919 6.729614 25 O 6.072485 5.347978 4.288847 5.392408 6.314013 6 7 8 9 10 6 H 0.000000 7 H 3.025926 0.000000 8 H 2.213940 1.824208 0.000000 9 C 6.207544 6.294736 6.729581 0.000000 10 H 6.339286 6.817203 7.190939 1.077898 0.000000 11 C 6.333078 5.797868 6.554623 1.335088 2.190048 12 H 6.593740 5.853943 6.859777 2.200323 2.730010 13 H 4.076646 2.440944 3.078413 4.519643 5.302042 14 H 3.077848 3.762968 4.051246 3.252538 3.378120 15 C 3.504048 3.410523 2.747939 4.842093 5.477807 16 H 4.502302 4.289457 3.811452 4.438536 5.180801 17 H 3.408112 3.804212 2.604299 5.754921 6.301509 18 C 2.728069 4.152508 3.502462 4.124271 4.349855 19 H 3.792350 5.030563 4.502759 3.456150 3.663622 20 H 2.573607 4.492732 3.405078 5.155071 5.328438 21 C 6.337643 6.458683 6.598919 1.493073 2.256893 22 C 6.523762 5.595187 6.272031 2.290965 3.353694 23 O 6.530227 6.047101 6.326500 2.330279 3.346754 24 O 6.630562 7.151926 7.010081 2.434318 2.822764 25 O 6.965537 5.505775 6.371024 3.453337 4.493280 11 12 13 14 15 11 C 0.000000 12 H 1.089172 0.000000 13 H 3.982819 4.343164 0.000000 14 H 3.402512 3.673851 3.180328 0.000000 15 C 4.881072 5.557286 2.129302 3.355035 0.000000 16 H 4.527264 5.345300 2.452576 3.769316 1.087618 17 H 5.910022 6.597177 3.078801 4.047812 1.087379 18 C 4.600791 5.243848 3.394183 2.126314 2.157344 19 H 4.168926 4.960623 3.819422 2.462811 2.614634 20 H 5.678378 6.330173 4.081002 3.078409 2.447843 21 C 2.290175 3.364232 4.392736 3.787079 4.256625 22 C 1.493497 2.265894 3.380499 3.986520 4.311775 23 O 2.331267 3.358825 3.723829 4.185541 3.927547 24 O 3.451373 4.502619 5.161728 4.376086 4.538163 25 O 2.435929 2.828968 3.304793 4.704055 4.627391 16 17 18 19 20 16 H 0.000000 17 H 1.824678 0.000000 18 C 2.620838 2.434524 0.000000 19 H 2.628142 3.009485 1.087601 0.000000 20 H 3.036517 2.214370 1.087323 1.819159 0.000000 21 C 3.586279 5.095767 3.872646 3.016335 4.780064 22 C 3.752507 5.368788 4.676266 4.262954 5.678109 23 O 3.124381 4.868045 4.259612 3.622798 5.154493 24 O 3.814261 5.182625 3.968115 2.939518 4.689316 25 O 4.108767 5.690727 5.409685 5.154371 6.363001 21 22 23 24 25 21 C 0.000000 22 C 2.259742 0.000000 23 O 1.390374 1.393860 0.000000 24 O 1.195207 3.400427 2.271628 0.000000 25 O 3.401829 1.196525 2.277351 4.486196 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.174559 -0.478019 -1.245298 2 6 0 -1.937443 -1.054820 -0.971045 3 6 0 -2.042683 1.194248 0.759485 4 6 0 -3.254584 1.238919 0.071318 5 1 0 -3.357925 -0.025568 -2.216590 6 1 0 -4.060221 -0.907351 -0.782970 7 1 0 -3.442292 2.050690 -0.626809 8 1 0 -4.148559 0.854160 0.555239 9 6 0 2.133581 -0.816541 -1.185661 10 1 0 2.142109 -1.661554 -1.854800 11 6 0 2.080235 0.490425 -1.452968 12 1 0 2.035507 1.009379 -2.409516 13 1 0 -1.222570 1.789517 0.354430 14 1 0 -1.093445 -0.729406 -1.582794 15 6 0 -1.711395 0.133176 1.600026 16 1 0 -0.732723 0.110707 2.073957 17 1 0 -2.500665 -0.325342 2.190964 18 6 0 -1.642428 -1.577942 0.287985 19 1 0 -0.654282 -1.984960 0.489924 20 1 0 -2.437690 -2.076388 0.836967 21 6 0 2.184227 -0.982953 0.297245 22 6 0 2.071941 1.228322 -0.154518 23 8 0 2.144427 0.284126 0.868265 24 8 0 2.249408 -1.983692 0.947469 25 8 0 2.010090 2.405469 0.050840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0803934 0.4627858 0.4122127 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 750.6135570578 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.009983 0.003118 0.000265 Ang= -1.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.833861116 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 -0.001703619 -0.001752947 0.000111716 2 6 0.000519727 0.001032108 -0.000492898 3 6 -0.002162129 0.000494735 -0.001167938 4 6 -0.000488713 0.001692054 0.000126168 5 1 0.000075999 0.000182962 -0.000386917 6 1 0.000042793 -0.000164312 -0.000211324 7 1 -0.000283959 0.000397193 0.000063699 8 1 0.000322716 -0.000209605 0.000132039 9 6 0.000377669 0.003285161 0.001218641 10 1 0.000619695 -0.002848959 -0.001050583 11 6 -0.003059466 0.001024618 -0.002693048 12 1 0.002995586 0.000130864 0.003831504 13 1 0.000521190 0.000289972 0.000111222 14 1 0.000018839 -0.001534899 -0.000095201 15 6 0.001593783 0.001094267 0.001936291 16 1 -0.000143800 -0.000203637 -0.000301340 17 1 0.000122962 -0.000198076 -0.000149874 18 6 0.001987325 -0.001643349 0.000380524 19 1 -0.000120850 0.000394126 -0.000114902 20 1 -0.000101618 0.000162555 0.000055190 21 6 -0.002837619 -0.000640377 -0.003986315 22 6 -0.000516749 -0.002352612 -0.001843845 23 8 -0.000617930 0.001431000 -0.000028638 24 8 0.003355146 -0.002068997 0.004114643 25 8 -0.000516976 0.002006154 0.000441185 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114643 RMS 0.001511746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005659318 RMS 0.000746413 Search for a saddle point. Step number 140 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 139 140 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01400 0.00019 0.00069 0.00242 0.00704 Eigenvalues --- 0.00894 0.01052 0.01339 0.01453 0.01680 Eigenvalues --- 0.01879 0.02549 0.02749 0.03156 0.03346 Eigenvalues --- 0.03927 0.04086 0.04205 0.04497 0.04555 Eigenvalues --- 0.05027 0.05146 0.05326 0.05457 0.05668 Eigenvalues --- 0.05754 0.05978 0.06237 0.06694 0.06892 Eigenvalues --- 0.07106 0.07260 0.07453 0.09415 0.10042 Eigenvalues --- 0.10299 0.10627 0.10816 0.13713 0.14091 Eigenvalues --- 0.15827 0.17236 0.17903 0.19533 0.21719 Eigenvalues --- 0.23943 0.27563 0.28085 0.28174 0.28261 Eigenvalues --- 0.28579 0.28895 0.29083 0.29244 0.29364 Eigenvalues --- 0.29371 0.29383 0.29970 0.30739 0.31844 Eigenvalues --- 0.32689 0.36206 0.38370 0.42404 0.42781 Eigenvalues --- 0.43937 0.72533 0.80702 4.47576 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.37904 -0.28320 0.21734 0.19662 0.19306 D19 R9 D39 D45 D36 1 0.18969 0.17418 -0.17137 -0.15816 0.15129 RFO step: Lambda0=2.043194734D-06 Lambda=-6.54047602D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.04580848 RMS(Int)= 0.00525574 Iteration 2 RMS(Cart)= 0.00881340 RMS(Int)= 0.00048186 Iteration 3 RMS(Cart)= 0.00001436 RMS(Int)= 0.00048177 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63098 0.00176 0.00000 0.00097 0.00113 2.63211 R2 4.09149 0.00197 0.00000 0.05537 0.05516 4.14665 R3 2.05428 0.00019 0.00000 0.00009 0.00009 2.05438 R4 2.05492 -0.00015 0.00000 -0.00117 -0.00117 2.05375 R5 7.71695 -0.00006 0.00000 -0.00291 -0.00256 7.71439 R6 2.06358 -0.00013 0.00000 -0.00053 -0.00053 2.06305 R7 2.63605 0.00148 0.00000 -0.00086 -0.00058 2.63547 R8 2.63498 0.00020 0.00000 -0.00251 -0.00277 2.63221 R9 8.94157 0.00000 0.00000 -0.27415 -0.27470 8.66688 R10 2.06231 0.00012 0.00000 -0.00022 -0.00022 2.06210 R11 2.63353 0.00232 0.00000 0.00174 0.00179 2.63532 R12 2.05415 0.00027 0.00000 0.00006 0.00006 2.05421 R13 2.05399 0.00008 0.00000 -0.00030 -0.00030 2.05370 R14 2.03693 0.00307 0.00000 0.00604 0.00604 2.04297 R15 2.52295 0.00112 0.00000 0.00306 0.00299 2.52595 R16 2.82150 -0.00070 0.00000 -0.00346 -0.00343 2.81807 R17 2.05824 -0.00486 0.00000 -0.00959 -0.00959 2.04864 R18 2.82230 -0.00105 0.00000 -0.00431 -0.00423 2.81807 R19 2.05530 -0.00016 0.00000 -0.00107 -0.00107 2.05423 R20 2.05485 -0.00011 0.00000 -0.00097 -0.00097 2.05388 R21 4.07679 0.00137 0.00000 0.05766 0.05835 4.13514 R22 2.05527 -0.00008 0.00000 -0.00087 -0.00087 2.05440 R23 2.05474 0.00002 0.00000 -0.00067 -0.00067 2.05407 R24 2.62743 0.00162 0.00000 0.00433 0.00418 2.63160 R25 2.25861 0.00566 0.00000 0.00431 0.00431 2.26292 R26 2.63401 0.00024 0.00000 0.00088 0.00075 2.63476 R27 2.26111 0.00195 0.00000 0.00180 0.00180 2.26291 A1 1.81480 -0.00018 0.00000 -0.00299 -0.00220 1.81260 A2 2.09245 0.00001 0.00000 -0.00139 -0.00163 2.09082 A3 2.06734 -0.00010 0.00000 0.00499 0.00496 2.07230 A4 1.77935 0.00005 0.00000 0.00444 0.00424 1.78359 A5 1.59524 0.00018 0.00000 -0.01620 -0.01661 1.57864 A6 1.98977 0.00008 0.00000 0.00430 0.00436 1.99413 A7 2.58926 -0.00009 0.00000 -0.04212 -0.04207 2.54718 A8 2.04088 -0.00036 0.00000 0.00051 0.00239 2.04327 A9 2.11892 0.00050 0.00000 0.00976 0.00819 2.12711 A10 0.61403 0.00036 0.00000 -0.00492 -0.00052 0.61350 A11 1.42880 -0.00046 0.00000 0.00590 0.00620 1.43500 A12 2.04196 -0.00009 0.00000 0.00557 0.00414 2.04610 A13 2.13095 0.00014 0.00000 0.02857 0.02851 2.15946 A14 2.04035 0.00008 0.00000 0.00290 0.00360 2.04395 A15 2.12783 0.00031 0.00000 0.00506 0.00414 2.13198 A16 0.72694 0.00007 0.00000 -0.02611 -0.02573 0.70121 A17 1.53242 -0.00042 0.00000 0.01316 0.01269 1.54511 A18 2.04938 -0.00039 0.00000 0.00002 -0.00006 2.04931 A19 1.81583 0.00004 0.00000 -0.00640 -0.00622 1.80961 A20 1.78036 0.00025 0.00000 0.00069 0.00063 1.78099 A21 1.59122 -0.00017 0.00000 -0.01069 -0.01078 1.58044 A22 2.08401 -0.00016 0.00000 0.00458 0.00461 2.08862 A23 2.07576 0.00000 0.00000 -0.00004 -0.00023 2.07553 A24 1.99135 0.00010 0.00000 0.00409 0.00408 1.99543 A25 1.56557 0.00026 0.00000 0.01503 0.01512 1.58069 A26 1.59861 -0.00014 0.00000 -0.00030 -0.00001 1.59860 A27 1.54591 -0.00040 0.00000 -0.01644 -0.01678 1.52913 A28 2.26980 -0.00003 0.00000 -0.00154 -0.00150 2.26830 A29 2.12811 -0.00015 0.00000 0.00095 0.00092 2.12903 A30 1.88527 0.00019 0.00000 0.00059 0.00058 1.88585 A31 1.65772 0.00027 0.00000 0.03004 0.02948 1.68720 A32 1.87968 0.00016 0.00000 -0.01196 -0.01196 1.86771 A33 1.06461 -0.00039 0.00000 -0.01277 -0.01229 1.05232 A34 2.27039 -0.00027 0.00000 -0.00290 -0.00253 2.26786 A35 1.88580 0.00042 0.00000 0.00125 0.00108 1.88688 A36 2.12692 -0.00014 0.00000 0.00174 0.00151 2.12843 A37 2.08571 -0.00013 0.00000 0.00036 0.00045 2.08615 A38 2.06722 0.00014 0.00000 0.00591 0.00565 2.07287 A39 1.81799 0.00012 0.00000 -0.00433 -0.00416 1.81383 A40 1.99064 0.00008 0.00000 0.00470 0.00464 1.99528 A41 1.79247 -0.00011 0.00000 -0.00181 -0.00188 1.79059 A42 1.59006 -0.00018 0.00000 -0.01373 -0.01377 1.57629 A43 1.81802 -0.00021 0.00000 -0.00629 -0.00582 1.81221 A44 2.09449 0.00001 0.00000 0.00400 0.00369 2.09818 A45 2.06341 0.00009 0.00000 0.00289 0.00288 2.06629 A46 1.78539 0.00006 0.00000 -0.00229 -0.00228 1.78311 A47 1.60395 -0.00013 0.00000 -0.01541 -0.01577 1.58819 A48 1.98145 0.00006 0.00000 0.00632 0.00627 1.98773 A49 1.88111 -0.00072 0.00000 -0.00165 -0.00159 1.87952 A50 2.25944 0.00079 0.00000 0.00323 0.00319 2.26263 A51 2.14263 -0.00007 0.00000 -0.00157 -0.00160 2.14103 A52 1.87861 -0.00032 0.00000 -0.00072 -0.00058 1.87803 A53 2.25955 0.00110 0.00000 0.00343 0.00336 2.26290 A54 2.14501 -0.00078 0.00000 -0.00271 -0.00278 2.14223 A55 1.89384 0.00044 0.00000 0.00069 0.00058 1.89442 D1 -1.20286 0.00015 0.00000 0.04766 0.04667 -1.15619 D2 -1.59795 -0.00015 0.00000 -0.04640 -0.04561 -1.64356 D3 1.10830 -0.00004 0.00000 -0.00505 -0.00537 1.10293 D4 0.76769 0.00008 0.00000 0.05037 0.04958 0.81727 D5 0.37260 -0.00022 0.00000 -0.04369 -0.04270 0.32990 D6 3.07885 -0.00011 0.00000 -0.00235 -0.00246 3.07639 D7 -2.93794 0.00008 0.00000 0.06697 0.06603 -2.87192 D8 2.95015 -0.00022 0.00000 -0.02709 -0.02626 2.92389 D9 -0.62678 -0.00011 0.00000 0.01425 0.01399 -0.61279 D10 -0.00320 0.00014 0.00000 0.02053 0.02038 0.01717 D11 2.17483 0.00009 0.00000 0.02318 0.02312 2.19795 D12 -2.10209 0.00018 0.00000 0.02487 0.02478 -2.07731 D13 -2.18977 0.00019 0.00000 0.02137 0.02124 -2.16854 D14 -0.01174 0.00014 0.00000 0.02402 0.02398 0.01224 D15 1.99452 0.00023 0.00000 0.02571 0.02564 2.02017 D16 2.08792 0.00006 0.00000 0.02035 0.02030 2.10822 D17 -2.01723 0.00001 0.00000 0.02301 0.02304 -1.99419 D18 -0.01097 0.00010 0.00000 0.02470 0.02470 0.01374 D19 -1.99088 0.00003 0.00000 0.00537 0.00566 -1.98522 D20 0.27907 0.00001 0.00000 0.00430 0.00474 0.28380 D21 2.16384 0.00019 0.00000 0.00455 0.00501 2.16885 D22 -1.35291 0.00033 0.00000 0.17758 0.17771 -1.17521 D23 0.91704 0.00030 0.00000 0.17652 0.17678 1.09382 D24 2.80181 0.00048 0.00000 0.17676 0.17706 2.97886 D25 1.84064 -0.00002 0.00000 0.03950 0.03914 1.87979 D26 -2.17260 -0.00004 0.00000 0.03844 0.03822 -2.13437 D27 -0.28783 0.00014 0.00000 0.03868 0.03850 -0.24933 D28 -1.11439 0.00022 0.00000 -0.00916 -0.00866 -1.12305 D29 -3.09601 0.00029 0.00000 -0.00371 -0.00339 -3.09941 D30 0.63157 -0.00002 0.00000 -0.03017 -0.02979 0.60178 D31 1.62519 0.00005 0.00000 -0.05834 -0.05838 1.56681 D32 -0.35643 0.00013 0.00000 -0.05289 -0.05312 -0.40955 D33 -2.91203 -0.00019 0.00000 -0.07935 -0.07952 -2.99155 D34 1.59160 0.00026 0.00000 0.03101 0.03124 1.62284 D35 -0.39002 0.00033 0.00000 0.03646 0.03650 -0.35352 D36 -2.94562 0.00001 0.00000 0.01000 0.01011 -2.93551 D37 0.81551 -0.00001 0.00000 0.03136 0.03142 0.84692 D38 -1.15276 -0.00028 0.00000 0.03276 0.03277 -1.11999 D39 2.54930 -0.00020 0.00000 0.01475 0.01478 2.56409 D40 1.65098 0.00012 0.00000 0.00485 0.00483 1.65581 D41 -0.31728 -0.00014 0.00000 0.00626 0.00618 -0.31110 D42 -2.89840 -0.00006 0.00000 -0.01176 -0.01181 -2.91021 D43 -1.09929 0.00020 0.00000 -0.01788 -0.01782 -1.11711 D44 -3.06755 -0.00006 0.00000 -0.01648 -0.01647 -3.08402 D45 0.63451 0.00002 0.00000 -0.03450 -0.03446 0.60005 D46 -1.71200 -0.00001 0.00000 0.00620 0.00562 -1.70638 D47 0.64300 -0.00011 0.00000 0.01378 0.01333 0.65632 D48 2.68806 -0.00038 0.00000 0.02031 0.01996 2.70801 D49 2.90168 -0.00002 0.00000 0.04564 0.04568 2.94736 D50 -1.02650 -0.00012 0.00000 0.05321 0.05338 -0.97312 D51 1.01856 -0.00039 0.00000 0.05975 0.06001 1.07857 D52 0.50282 0.00012 0.00000 0.03457 0.03409 0.53691 D53 2.85782 0.00002 0.00000 0.04214 0.04180 2.89962 D54 -1.38030 -0.00024 0.00000 0.04868 0.04843 -1.33188 D55 3.08185 -0.00012 0.00000 -0.00216 -0.00212 3.07973 D56 -0.63486 0.00008 0.00000 0.01993 0.01995 -0.61491 D57 1.09591 0.00000 0.00000 0.00310 0.00304 1.09895 D58 0.86444 -0.00011 0.00000 -0.04993 -0.04988 0.81456 D59 -2.85227 0.00009 0.00000 -0.02785 -0.02781 -2.88008 D60 -1.12150 0.00000 0.00000 -0.04468 -0.04472 -1.16622 D61 0.33349 -0.00013 0.00000 -0.02562 -0.02562 0.30787 D62 2.89997 0.00007 0.00000 -0.00354 -0.00355 2.89642 D63 -1.65245 -0.00002 0.00000 -0.02037 -0.02046 -1.67290 D64 0.47198 0.00009 0.00000 -0.00288 -0.00337 0.46862 D65 -1.59056 -0.00025 0.00000 -0.01441 -0.01466 -1.60522 D66 1.53816 -0.00027 0.00000 -0.00671 -0.00705 1.53111 D67 2.05933 0.00032 0.00000 0.01646 0.01631 2.07564 D68 -0.00321 -0.00002 0.00000 0.00492 0.00501 0.00180 D69 3.12550 -0.00004 0.00000 0.01263 0.01263 3.13813 D70 -1.08168 0.00055 0.00000 0.01450 0.01427 -1.06741 D71 3.13896 0.00021 0.00000 0.00297 0.00298 -3.14125 D72 -0.01551 0.00019 0.00000 0.01067 0.01059 -0.00492 D73 -1.58199 0.00010 0.00000 -0.00631 -0.00641 -1.58840 D74 1.56138 -0.00012 0.00000 -0.01224 -0.01234 1.54904 D75 -3.13110 0.00003 0.00000 -0.01374 -0.01373 3.13836 D76 0.01227 -0.00018 0.00000 -0.01966 -0.01966 -0.00739 D77 0.00997 -0.00018 0.00000 -0.01198 -0.01189 -0.00192 D78 -3.12985 -0.00039 0.00000 -0.01790 -0.01782 3.13552 D79 1.51061 -0.00022 0.00000 0.02460 0.02443 1.53505 D80 -1.62492 -0.00002 0.00000 0.02447 0.02431 -1.60061 D81 0.01614 -0.00016 0.00000 -0.00606 -0.00596 0.01018 D82 -3.11939 0.00004 0.00000 -0.00618 -0.00609 -3.12548 D83 -3.13706 -0.00018 0.00000 0.00084 0.00088 -3.13618 D84 0.01060 0.00003 0.00000 0.00072 0.00076 0.01135 D85 0.01123 -0.00004 0.00000 0.01228 0.01259 0.02381 D86 2.20429 -0.00009 0.00000 0.01289 0.01309 2.21737 D87 -2.07902 -0.00005 0.00000 0.01518 0.01532 -2.06370 D88 -2.17524 0.00010 0.00000 0.01469 0.01483 -2.16041 D89 0.01781 0.00004 0.00000 0.01529 0.01533 0.03315 D90 2.01769 0.00008 0.00000 0.01758 0.01757 2.03526 D91 2.10120 0.00007 0.00000 0.01360 0.01375 2.11496 D92 -1.98892 0.00002 0.00000 0.01420 0.01425 -1.97467 D93 0.01096 0.00006 0.00000 0.01649 0.01649 0.02745 D94 0.00046 0.00007 0.00000 0.00796 0.00794 0.00840 D95 3.14042 0.00027 0.00000 0.01340 0.01338 -3.12939 D96 -0.00960 0.00004 0.00000 -0.00166 -0.00169 -0.01129 D97 3.12642 -0.00014 0.00000 -0.00152 -0.00156 3.12487 Item Value Threshold Converged? Maximum Force 0.005659 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.228586 0.001800 NO RMS Displacement 0.051837 0.001200 NO Predicted change in Energy=-4.080256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908606 -1.362732 0.493851 2 6 0 -0.550575 -1.422308 0.190151 3 6 0 -0.998482 1.337448 0.780028 4 6 0 -2.249510 0.753309 0.964125 5 1 0 -2.644814 -1.546400 -0.284682 6 1 0 -2.233773 -1.645678 1.491517 7 1 0 -3.065647 1.006364 0.292161 8 1 0 -2.563539 0.489898 1.970638 9 6 0 2.387653 -0.284657 -2.405535 10 1 0 2.534286 -1.312501 -2.706857 11 6 0 1.605762 0.661823 -2.934231 12 1 0 0.937167 0.616355 -3.786391 13 1 0 -0.799572 1.790704 -0.192466 14 1 0 -0.272668 -1.338173 -0.862244 15 6 0 0.101347 1.000127 1.568296 16 1 0 1.071522 1.439441 1.350468 17 1 0 -0.059051 0.767045 2.617687 18 6 0 0.429369 -1.119568 1.135166 19 1 0 1.480484 -1.136800 0.858157 20 1 0 0.243602 -1.380095 2.173970 21 6 0 3.103638 0.306158 -1.238424 22 6 0 1.774921 1.905793 -2.129390 23 8 0 2.700042 1.633908 -1.122324 24 8 0 3.889270 -0.198584 -0.488764 25 8 0 1.248951 2.974291 -2.254396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392850 0.000000 3 C 2.863773 2.857416 0.000000 4 C 2.194311 2.866832 1.392904 0.000000 5 H 1.087129 2.150977 3.487204 2.646591 0.000000 6 H 1.086798 2.139300 3.306237 2.456324 1.825840 7 H 2.644246 3.497777 2.149606 1.087039 2.650746 8 H 2.458063 3.298286 2.141330 1.086769 3.039668 9 C 5.294009 4.082281 4.923916 5.825398 5.604974 10 H 5.475979 4.233330 5.626815 6.374040 5.722300 11 C 5.310494 4.330722 4.586314 5.483491 5.473915 12 H 5.507784 4.709821 5.011875 5.721981 5.456195 13 H 3.412498 3.245279 1.091215 2.125138 3.814404 14 H 2.125063 1.091717 3.222237 3.408493 2.450309 15 C 3.282901 2.862250 1.394552 2.439768 4.178483 16 H 4.179369 3.488142 2.149586 3.413105 5.039852 17 H 3.530932 3.305721 2.141233 2.744552 4.523488 18 C 2.436501 1.394630 2.863880 3.273120 3.413027 19 H 3.416093 2.157069 3.503324 4.182893 4.300225 20 H 2.730403 2.137296 3.297102 3.497248 3.796784 21 C 5.559547 4.287388 4.686694 5.805804 6.114433 22 C 5.579697 4.675944 4.059494 5.205199 5.903781 23 O 5.729878 4.650758 4.169641 5.443049 6.275626 24 O 5.994676 4.655175 5.278196 6.379781 6.674767 25 O 6.027669 5.342676 4.115573 5.246987 6.283138 6 7 8 9 10 6 H 0.000000 7 H 3.027177 0.000000 8 H 2.213366 1.826509 0.000000 9 C 6.196529 6.219548 6.653204 0.000000 10 H 6.361741 6.762433 7.149505 1.081092 0.000000 11 C 6.297129 5.687739 6.439749 1.336673 2.193584 12 H 6.559571 5.727933 6.739014 2.196018 2.727026 13 H 4.086741 2.446457 3.079398 4.400363 5.202562 14 H 3.079072 3.824950 4.076169 3.250992 3.358906 15 C 3.529726 3.414442 2.742960 4.761218 5.435473 16 H 4.523586 4.292288 3.807874 4.337311 5.116126 17 H 3.437864 3.808539 2.601527 5.685525 6.276996 18 C 2.737901 4.176767 3.499413 4.131406 4.385093 19 H 3.802079 5.057748 4.498653 3.492963 3.721652 20 H 2.583344 4.493053 3.379091 5.173858 5.392056 21 C 6.304776 6.394768 6.515269 1.491256 2.258432 22 C 6.464792 5.486709 6.134918 2.291237 3.356713 23 O 6.475367 5.969736 6.211316 2.329186 3.349559 24 O 6.596003 7.101593 6.939843 2.436447 2.827849 25 O 6.892413 5.382699 6.209525 3.455463 4.498154 11 12 13 14 15 11 C 0.000000 12 H 1.084096 0.000000 13 H 3.818020 4.160727 0.000000 14 H 3.438257 3.719478 3.242854 0.000000 15 C 4.759249 5.433097 2.130011 3.393384 0.000000 16 H 4.387339 5.204117 2.450515 3.797114 1.087053 17 H 5.797108 6.482852 3.081105 4.072774 1.086865 18 C 4.595350 5.243378 3.426745 2.128448 2.188220 19 H 4.199159 4.994053 3.856519 2.464522 2.640600 20 H 5.667329 6.323981 4.091722 3.080079 2.460189 21 C 2.290391 3.358862 4.304991 3.774225 4.168095 22 C 1.491256 2.260561 3.223807 4.039999 4.158600 23 O 2.329249 3.352670 3.624433 4.211639 3.793985 24 O 3.454709 4.500376 5.101990 4.331267 4.474010 25 O 2.436595 2.829148 3.138293 4.780247 4.452785 16 17 18 19 20 16 H 0.000000 17 H 1.826514 0.000000 18 C 2.647120 2.448618 0.000000 19 H 2.654550 3.015085 1.087140 0.000000 20 H 3.051784 2.213299 1.086967 1.822205 0.000000 21 C 3.480831 5.008454 3.849460 3.018677 4.761059 22 C 3.580735 5.214876 4.649800 4.274283 5.626801 23 O 2.967254 4.727761 4.223014 3.617519 5.097436 24 O 3.742406 5.115830 3.931448 2.914909 4.666585 25 O 3.922027 5.506360 5.377781 5.161653 6.291409 21 22 23 24 25 21 C 0.000000 22 C 2.262331 0.000000 23 O 1.392583 1.394257 0.000000 24 O 1.197486 3.404486 2.274574 0.000000 25 O 3.404555 1.197480 2.276813 4.489530 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.175584 -0.529157 -1.203347 2 6 0 -1.950723 -1.128232 -0.918996 3 6 0 -1.948748 1.230306 0.694114 4 6 0 -3.182246 1.273030 0.048483 5 1 0 -3.360406 -0.121285 -2.193969 6 1 0 -4.065618 -0.894118 -0.697608 7 1 0 -3.381344 2.054656 -0.680266 8 1 0 -4.063652 0.916774 0.575050 9 6 0 2.110476 -0.819009 -1.194787 10 1 0 2.139995 -1.665129 -1.867074 11 6 0 2.030117 0.488065 -1.462731 12 1 0 1.974513 1.000899 -2.416237 13 1 0 -1.129807 1.790016 0.239350 14 1 0 -1.116465 -0.892612 -1.582580 15 6 0 -1.613249 0.212941 1.586965 16 1 0 -0.617661 0.189357 2.022779 17 1 0 -2.390500 -0.201636 2.223583 18 6 0 -1.638620 -1.596702 0.356982 19 1 0 -0.659679 -2.024412 0.558506 20 1 0 -2.436678 -2.019483 0.961842 21 6 0 2.161243 -0.984824 0.286353 22 6 0 2.018268 1.226913 -0.167429 23 8 0 2.109019 0.284719 0.856283 24 8 0 2.229734 -1.985062 0.941185 25 8 0 1.941460 2.403715 0.040405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0746315 0.4779269 0.4208947 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.3618074955 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010420 -0.004005 0.000504 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834248395 A.U. after 12 cycles NFock= 12 Conv=0.84D-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 -0.000538165 -0.000838437 -0.000138634 2 6 0.000154182 0.000281477 0.000251817 3 6 -0.000493450 -0.000022130 -0.000151223 4 6 -0.000329690 0.000828594 0.000046758 5 1 0.000030308 0.000073071 -0.000106096 6 1 0.000036406 -0.000106202 -0.000061210 7 1 -0.000088038 0.000078951 -0.000005504 8 1 0.000071913 -0.000002241 0.000058037 9 6 -0.000202439 0.001878979 -0.000322261 10 1 0.000018625 -0.000723596 -0.000296857 11 6 -0.000048822 -0.000525262 -0.000477988 12 1 0.000853127 -0.000081074 0.001048892 13 1 0.000319539 0.000088868 0.000072655 14 1 -0.000033136 -0.000385662 0.000001639 15 6 0.000474639 0.000540638 0.000457116 16 1 -0.000005358 -0.000083852 -0.000038824 17 1 -0.000053692 -0.000090763 -0.000089755 18 6 0.000483608 -0.000580179 0.000034465 19 1 -0.000030751 0.000165611 -0.000135782 20 1 0.000040752 0.000076194 0.000007791 21 6 -0.000730164 -0.000319034 -0.000873552 22 6 -0.000429204 -0.000615607 -0.000506782 23 8 -0.000185161 0.000355508 0.000025941 24 8 0.000807262 -0.000537886 0.001040244 25 8 -0.000122288 0.000544034 0.000159111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878979 RMS 0.000451839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001408438 RMS 0.000223417 Search for a saddle point. Step number 141 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 124 128 130 131 132 133 134 135 136 137 138 139 140 141 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01439 -0.00224 0.00083 0.00248 0.00711 Eigenvalues --- 0.00873 0.01013 0.01341 0.01433 0.01678 Eigenvalues --- 0.01879 0.02531 0.02748 0.03163 0.03334 Eigenvalues --- 0.03929 0.04081 0.04202 0.04493 0.04554 Eigenvalues --- 0.05060 0.05155 0.05325 0.05437 0.05668 Eigenvalues --- 0.05772 0.05982 0.06229 0.06658 0.06892 Eigenvalues --- 0.07090 0.07217 0.07657 0.09404 0.10050 Eigenvalues --- 0.10302 0.10658 0.10831 0.13716 0.14164 Eigenvalues --- 0.15892 0.17179 0.17949 0.19472 0.21726 Eigenvalues --- 0.23974 0.27577 0.28103 0.28174 0.28262 Eigenvalues --- 0.28580 0.28899 0.29083 0.29246 0.29365 Eigenvalues --- 0.29370 0.29391 0.29970 0.30998 0.31841 Eigenvalues --- 0.32831 0.36176 0.38353 0.42405 0.42787 Eigenvalues --- 0.43920 0.72792 0.80703 4.48150 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.36277 -0.28891 0.21774 0.21604 0.21092 D19 D39 D26 D45 D36 1 0.20994 -0.15713 0.15455 -0.15291 0.15227 RFO step: Lambda0=2.716977050D-07 Lambda=-2.26502623D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.05103823 RMS(Int)= 0.00252642 Iteration 2 RMS(Cart)= 0.00379767 RMS(Int)= 0.00046099 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00046098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63211 0.00052 0.00000 -0.00137 -0.00146 2.63065 R2 4.14665 0.00084 0.00000 0.02462 0.02504 4.17169 R3 2.05438 0.00004 0.00000 0.00024 0.00024 2.05462 R4 2.05375 -0.00004 0.00000 -0.00115 -0.00115 2.05260 R5 7.71439 0.00013 0.00000 0.23198 0.23204 7.94644 R6 2.06305 -0.00004 0.00000 -0.00026 -0.00026 2.06279 R7 2.63547 0.00032 0.00000 0.00874 0.00860 2.64407 R8 2.63221 0.00018 0.00000 -0.00496 -0.00469 2.62752 R9 8.66688 0.00002 0.00000 0.12347 0.12353 8.79040 R10 2.06210 0.00003 0.00000 0.00023 0.00023 2.06233 R11 2.63532 0.00055 0.00000 0.01294 0.01271 2.64803 R12 2.05421 0.00009 0.00000 0.00023 0.00023 2.05444 R13 2.05370 0.00003 0.00000 -0.00008 -0.00008 2.05361 R14 2.04297 0.00077 0.00000 0.00850 0.00850 2.05147 R15 2.52595 -0.00074 0.00000 0.00018 0.00051 2.52646 R16 2.81807 -0.00014 0.00000 -0.00329 -0.00330 2.81476 R17 2.04864 -0.00135 0.00000 -0.01256 -0.01256 2.03609 R18 2.81807 -0.00026 0.00000 -0.00300 -0.00305 2.81502 R19 2.05423 -0.00003 0.00000 -0.00095 -0.00095 2.05329 R20 2.05388 -0.00006 0.00000 -0.00036 -0.00036 2.05352 R21 4.13514 0.00048 0.00000 -0.01587 -0.01666 4.11847 R22 2.05440 0.00000 0.00000 -0.00039 -0.00039 2.05401 R23 2.05407 -0.00002 0.00000 0.00015 0.00015 2.05421 R24 2.63160 0.00035 0.00000 0.00607 0.00616 2.63776 R25 2.26292 0.00141 0.00000 0.00393 0.00393 2.26686 R26 2.63476 0.00001 0.00000 0.00127 0.00134 2.63610 R27 2.26291 0.00052 0.00000 0.00185 0.00185 2.26476 A1 1.81260 -0.00013 0.00000 0.00102 -0.00005 1.81255 A2 2.09082 0.00001 0.00000 0.00065 0.00088 2.09170 A3 2.07230 -0.00003 0.00000 0.00205 0.00204 2.07434 A4 1.78359 0.00003 0.00000 0.00141 0.00157 1.78516 A5 1.57864 0.00011 0.00000 -0.01027 -0.00956 1.56907 A6 1.99413 0.00002 0.00000 0.00117 0.00104 1.99517 A7 2.54718 -0.00002 0.00000 0.04521 0.04308 2.59026 A8 2.04327 -0.00017 0.00000 0.00298 0.00194 2.04521 A9 2.12711 0.00026 0.00000 -0.00121 0.00043 2.12753 A10 0.61350 0.00018 0.00000 0.05917 0.05799 0.67149 A11 1.43500 -0.00025 0.00000 -0.05974 -0.05893 1.37608 A12 2.04610 -0.00007 0.00000 -0.00070 -0.00104 2.04506 A13 2.15946 0.00010 0.00000 0.06213 0.06140 2.22087 A14 2.04395 0.00005 0.00000 0.00025 -0.00128 2.04268 A15 2.13198 0.00020 0.00000 0.00082 0.00219 2.13416 A16 0.70121 0.00000 0.00000 0.01934 0.02111 0.72232 A17 1.54511 -0.00025 0.00000 -0.05523 -0.05503 1.49007 A18 2.04931 -0.00025 0.00000 -0.00003 0.00008 2.04939 A19 1.80961 -0.00004 0.00000 -0.00867 -0.00924 1.80037 A20 1.78099 0.00005 0.00000 0.00009 0.00004 1.78103 A21 1.58044 0.00002 0.00000 -0.00405 -0.00351 1.57694 A22 2.08862 0.00000 0.00000 0.00357 0.00361 2.09223 A23 2.07553 -0.00003 0.00000 0.00197 0.00200 2.07753 A24 1.99543 0.00002 0.00000 0.00107 0.00098 1.99641 A25 1.58069 0.00009 0.00000 0.02622 0.02653 1.60722 A26 1.59860 0.00003 0.00000 -0.02024 -0.02001 1.57859 A27 1.52913 -0.00029 0.00000 -0.00430 -0.00483 1.52430 A28 2.26830 -0.00011 0.00000 0.00132 0.00136 2.26966 A29 2.12903 -0.00009 0.00000 -0.00307 -0.00307 2.12596 A30 1.88585 0.00020 0.00000 0.00175 0.00168 1.88754 A31 1.68720 0.00011 0.00000 0.00564 0.00562 1.69282 A32 1.86771 0.00013 0.00000 0.02035 0.01988 1.88759 A33 1.05232 -0.00032 0.00000 -0.01947 -0.01898 1.03334 A34 2.26786 -0.00015 0.00000 0.00126 0.00099 2.26885 A35 1.88688 0.00021 0.00000 0.00114 0.00119 1.88807 A36 2.12843 -0.00006 0.00000 -0.00232 -0.00222 2.12621 A37 2.08615 -0.00002 0.00000 -0.00454 -0.00441 2.08174 A38 2.07287 0.00003 0.00000 -0.00102 -0.00105 2.07182 A39 1.81383 -0.00002 0.00000 0.00263 0.00204 1.81587 A40 1.99528 0.00003 0.00000 -0.00116 -0.00128 1.99400 A41 1.79059 -0.00003 0.00000 0.00375 0.00368 1.79427 A42 1.57629 -0.00002 0.00000 0.00679 0.00736 1.58366 A43 1.81221 -0.00003 0.00000 0.00291 0.00239 1.81460 A44 2.09818 -0.00001 0.00000 0.00164 0.00168 2.09986 A45 2.06629 0.00003 0.00000 -0.00599 -0.00594 2.06035 A46 1.78311 -0.00003 0.00000 0.00382 0.00384 1.78695 A47 1.58819 -0.00003 0.00000 0.00528 0.00570 1.59389 A48 1.98773 0.00003 0.00000 -0.00233 -0.00243 1.98530 A49 1.87952 -0.00025 0.00000 -0.00223 -0.00224 1.87728 A50 2.26263 0.00026 0.00000 0.00328 0.00328 2.26591 A51 2.14103 -0.00001 0.00000 -0.00104 -0.00103 2.13999 A52 1.87803 -0.00012 0.00000 -0.00069 -0.00076 1.87728 A53 2.26290 0.00034 0.00000 0.00357 0.00360 2.26650 A54 2.14223 -0.00022 0.00000 -0.00287 -0.00283 2.13940 A55 1.89442 -0.00004 0.00000 0.00002 0.00011 1.89454 D1 -1.15619 0.00007 0.00000 0.06471 0.06572 -1.09047 D2 -1.64356 -0.00003 0.00000 -0.01085 -0.01105 -1.65462 D3 1.10293 -0.00002 0.00000 -0.00796 -0.00747 1.09546 D4 0.81727 0.00002 0.00000 0.06756 0.06811 0.88539 D5 0.32990 -0.00008 0.00000 -0.00800 -0.00866 0.32124 D6 3.07639 -0.00007 0.00000 -0.00511 -0.00508 3.07131 D7 -2.87192 0.00002 0.00000 0.07563 0.07643 -2.79548 D8 2.92389 -0.00007 0.00000 0.00007 -0.00034 2.92355 D9 -0.61279 -0.00007 0.00000 0.00296 0.00324 -0.60956 D10 0.01717 0.00001 0.00000 0.01075 0.01084 0.02801 D11 2.19795 0.00001 0.00000 0.01104 0.01093 2.20888 D12 -2.07731 0.00004 0.00000 0.01118 0.01110 -2.06621 D13 -2.16854 0.00004 0.00000 0.00893 0.00916 -2.15938 D14 0.01224 0.00004 0.00000 0.00923 0.00925 0.02149 D15 2.02017 0.00007 0.00000 0.00937 0.00942 2.02959 D16 2.10822 -0.00001 0.00000 0.01007 0.01022 2.11844 D17 -1.99419 -0.00001 0.00000 0.01036 0.01031 -1.98387 D18 0.01374 0.00002 0.00000 0.01050 0.01049 0.02422 D19 -1.98522 0.00008 0.00000 -0.08447 -0.08485 -2.07008 D20 0.28380 -0.00002 0.00000 -0.08271 -0.08327 0.20054 D21 2.16885 0.00017 0.00000 -0.08033 -0.08079 2.08806 D22 -1.17521 0.00010 0.00000 -0.02459 -0.02458 -1.19979 D23 1.09382 -0.00001 0.00000 -0.02283 -0.02299 1.07083 D24 2.97886 0.00019 0.00000 -0.02044 -0.02051 2.95835 D25 1.87979 0.00004 0.00000 -0.02381 -0.02342 1.85637 D26 -2.13437 -0.00007 0.00000 -0.02205 -0.02183 -2.15620 D27 -0.24933 0.00013 0.00000 -0.01967 -0.01935 -0.26868 D28 -1.12305 0.00004 0.00000 -0.00253 -0.00337 -1.12642 D29 -3.09941 0.00011 0.00000 -0.01039 -0.01091 -3.11032 D30 0.60178 0.00000 0.00000 0.00343 0.00277 0.60455 D31 1.56681 -0.00002 0.00000 -0.00304 -0.00284 1.56397 D32 -0.40955 0.00004 0.00000 -0.01089 -0.01037 -0.41992 D33 -2.99155 -0.00007 0.00000 0.00292 0.00331 -2.98824 D34 1.62284 0.00003 0.00000 0.00115 0.00084 1.62368 D35 -0.35352 0.00009 0.00000 -0.00670 -0.00669 -0.36021 D36 -2.93551 -0.00002 0.00000 0.00711 0.00699 -2.92852 D37 0.84692 -0.00004 0.00000 -0.03140 -0.03176 0.81516 D38 -1.11999 -0.00007 0.00000 -0.02708 -0.02697 -1.14696 D39 2.56409 -0.00005 0.00000 -0.04072 -0.04076 2.52332 D40 1.65581 -0.00001 0.00000 -0.00361 -0.00425 1.65157 D41 -0.31110 -0.00004 0.00000 0.00071 0.00055 -0.31055 D42 -2.91021 -0.00001 0.00000 -0.01293 -0.01325 -2.92346 D43 -1.11711 0.00005 0.00000 -0.00679 -0.00726 -1.12437 D44 -3.08402 0.00001 0.00000 -0.00247 -0.00247 -3.08649 D45 0.60005 0.00004 0.00000 -0.01612 -0.01626 0.58379 D46 -1.70638 -0.00005 0.00000 0.00333 0.00405 -1.70233 D47 0.65632 -0.00010 0.00000 0.01760 0.01833 0.67465 D48 2.70801 -0.00025 0.00000 0.00415 0.00488 2.71289 D49 2.94736 -0.00002 0.00000 0.06259 0.06182 3.00917 D50 -0.97312 -0.00006 0.00000 0.07686 0.07610 -0.89702 D51 1.07857 -0.00021 0.00000 0.06341 0.06265 1.14121 D52 0.53691 0.00005 0.00000 -0.01062 -0.01044 0.52647 D53 2.89962 0.00001 0.00000 0.00364 0.00384 2.90346 D54 -1.33188 -0.00014 0.00000 -0.00981 -0.00961 -1.34149 D55 3.07973 -0.00003 0.00000 0.00719 0.00710 3.08683 D56 -0.61491 0.00006 0.00000 -0.00638 -0.00633 -0.62124 D57 1.09895 0.00004 0.00000 0.00290 0.00328 1.10223 D58 0.81456 -0.00007 0.00000 -0.02866 -0.02886 0.78571 D59 -2.88008 0.00003 0.00000 -0.04223 -0.04228 -2.92236 D60 -1.16622 0.00000 0.00000 -0.03295 -0.03268 -1.19889 D61 0.30787 -0.00004 0.00000 0.00394 0.00434 0.31221 D62 2.89642 0.00005 0.00000 -0.00963 -0.00909 2.88733 D63 -1.67290 0.00003 0.00000 -0.00035 0.00052 -1.67239 D64 0.46862 0.00005 0.00000 0.00451 0.00349 0.47211 D65 -1.60522 -0.00016 0.00000 -0.03115 -0.03164 -1.63686 D66 1.53111 -0.00026 0.00000 -0.01430 -0.01482 1.51628 D67 2.07564 0.00018 0.00000 0.02185 0.02141 2.09705 D68 0.00180 -0.00003 0.00000 -0.01381 -0.01373 -0.01192 D69 3.13813 -0.00013 0.00000 0.00303 0.00309 3.14123 D70 -1.06741 0.00035 0.00000 0.01559 0.01509 -1.05231 D71 -3.14125 0.00013 0.00000 -0.02007 -0.02004 3.12190 D72 -0.00492 0.00004 0.00000 -0.00322 -0.00322 -0.00814 D73 -1.58840 0.00003 0.00000 0.02576 0.02571 -1.56268 D74 1.54904 -0.00006 0.00000 0.03044 0.03041 1.57945 D75 3.13836 0.00010 0.00000 -0.00265 -0.00269 3.13566 D76 -0.00739 0.00001 0.00000 0.00203 0.00201 -0.00538 D77 -0.00192 -0.00005 0.00000 0.00299 0.00300 0.00108 D78 3.13552 -0.00014 0.00000 0.00767 0.00770 -3.13997 D79 1.53505 -0.00012 0.00000 0.00166 0.00176 1.53680 D80 -1.60061 -0.00005 0.00000 0.00045 0.00056 -1.60005 D81 0.01018 -0.00002 0.00000 0.00242 0.00240 0.01258 D82 -3.12548 0.00006 0.00000 0.00122 0.00120 -3.12428 D83 -3.13618 -0.00011 0.00000 0.01765 0.01758 -3.11860 D84 0.01135 -0.00003 0.00000 0.01645 0.01638 0.02773 D85 0.02381 -0.00005 0.00000 0.00904 0.00907 0.03289 D86 2.21737 -0.00008 0.00000 0.01392 0.01380 2.23118 D87 -2.06370 -0.00007 0.00000 0.01327 0.01319 -2.05051 D88 -2.16041 0.00000 0.00000 0.01123 0.01141 -2.14900 D89 0.03315 -0.00004 0.00000 0.01612 0.01614 0.04929 D90 2.03526 -0.00002 0.00000 0.01546 0.01553 2.05080 D91 2.11496 -0.00002 0.00000 0.01033 0.01044 2.12540 D92 -1.97467 -0.00006 0.00000 0.01521 0.01518 -1.95949 D93 0.02745 -0.00004 0.00000 0.01455 0.01456 0.04201 D94 0.00840 0.00003 0.00000 -0.00142 -0.00144 0.00696 D95 -3.12939 0.00011 0.00000 -0.00572 -0.00573 -3.13513 D96 -0.01129 -0.00001 0.00000 -0.00048 -0.00046 -0.01175 D97 3.12487 -0.00007 0.00000 0.00065 0.00066 3.12553 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.228777 0.001800 NO RMS Displacement 0.053146 0.001200 NO Predicted change in Energy=-2.799000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.962470 -1.370029 0.539141 2 6 0 -0.616975 -1.438731 0.188704 3 6 0 -1.029259 1.327697 0.773662 4 6 0 -2.275344 0.761837 1.019333 5 1 0 -2.727212 -1.552606 -0.211835 6 1 0 -2.255167 -1.638749 1.550042 7 1 0 -3.120220 1.015872 0.384058 8 1 0 -2.543705 0.499636 2.039236 9 6 0 2.471631 -0.264330 -2.412052 10 1 0 2.655350 -1.288859 -2.720427 11 6 0 1.678003 0.666924 -2.950884 12 1 0 1.045077 0.617998 -3.821465 13 1 0 -0.870378 1.768959 -0.211763 14 1 0 -0.374095 -1.369241 -0.873243 15 6 0 0.107360 0.987175 1.519128 16 1 0 1.067263 1.420805 1.252391 17 1 0 -0.007601 0.775173 2.578706 18 6 0 0.400618 -1.131026 1.098389 19 1 0 1.441988 -1.165228 0.788860 20 1 0 0.246017 -1.385895 2.143762 21 6 0 3.148512 0.332215 -1.226894 22 6 0 1.794890 1.906722 -2.133405 23 8 0 2.705702 1.650637 -1.108337 24 8 0 3.937042 -0.155850 -0.465989 25 8 0 1.244746 2.964061 -2.258609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392079 0.000000 3 C 2.864195 2.857495 0.000000 4 C 2.207561 2.877956 1.390424 0.000000 5 H 1.087258 2.150930 3.485742 2.660189 0.000000 6 H 1.086187 2.139374 3.302335 2.458632 1.826050 7 H 2.656493 3.511335 2.149685 1.087163 2.665824 8 H 2.466529 3.300609 2.140306 1.086725 3.051670 9 C 5.439979 4.205072 4.993951 5.946527 5.790386 10 H 5.652931 4.381051 5.712387 6.519424 5.944288 11 C 5.438980 4.422411 4.651680 5.603622 5.642218 12 H 5.657957 4.803541 5.091339 5.871899 5.654300 13 H 3.407311 3.242508 1.091337 2.122221 3.805342 14 H 2.125504 1.091582 3.227230 3.426089 2.451172 15 C 3.286485 2.860019 1.401277 2.444965 4.181091 16 H 4.180522 3.484972 2.152499 3.414905 5.038171 17 H 3.547285 3.314335 2.146451 2.752177 4.538938 18 C 2.440096 1.399180 2.862746 3.278712 3.417271 19 H 3.419743 2.162017 3.510266 4.193478 4.305077 20 H 2.729923 2.137708 3.296526 3.497764 3.796936 21 C 5.669097 4.395345 4.737824 5.886283 6.253561 22 C 5.656621 4.733005 4.094158 5.274213 6.009059 23 O 5.799176 4.718759 4.194775 5.488876 6.370325 24 O 6.106453 4.776345 5.329333 6.453067 6.813795 25 O 6.074371 5.370282 4.128372 5.290153 6.353425 6 7 8 9 10 6 H 0.000000 7 H 3.025697 0.000000 8 H 2.212522 1.827152 0.000000 9 C 6.319006 6.381688 6.749163 0.000000 10 H 6.517093 6.950310 7.272088 1.085591 0.000000 11 C 6.406582 5.853763 6.538509 1.336945 2.198501 12 H 6.696089 5.932489 6.873222 2.190891 2.727888 13 H 4.078489 2.446208 3.078669 4.488269 5.298528 14 H 3.079509 3.848477 4.084415 3.418613 3.549096 15 C 3.532417 3.421474 2.745242 4.755020 5.444851 16 H 4.526368 4.295694 3.808775 4.270840 5.064344 17 H 3.454956 3.816125 2.607445 5.668758 6.279518 18 C 2.741344 4.185181 3.494751 4.166948 4.437576 19 H 3.804284 5.072948 4.496772 3.481037 3.715189 20 H 2.583091 4.494062 3.368783 5.192948 5.429054 21 C 6.387161 6.508422 6.564829 1.489508 2.258701 22 C 6.522355 5.593706 6.181766 2.291089 3.361060 23 O 6.518992 6.047440 6.228025 2.328425 3.352910 24 O 6.678834 7.204197 6.978961 2.438516 2.830006 25 O 6.923950 5.461873 6.236764 3.457066 4.504488 11 12 13 14 15 11 C 0.000000 12 H 1.077450 0.000000 13 H 3.900193 4.245424 0.000000 14 H 3.560010 3.828209 3.245328 0.000000 15 C 4.748736 5.434845 2.136151 3.392335 0.000000 16 H 4.313799 5.137023 2.453448 3.792122 1.086552 17 H 5.781812 6.488067 3.085240 4.080292 1.086676 18 C 4.610960 5.261120 3.426637 2.131727 2.179403 19 H 4.171112 4.959086 3.867523 2.470297 2.635785 20 H 5.676273 6.343344 4.092424 3.080119 2.457815 21 C 2.290540 3.352299 4.387049 3.927949 4.149484 22 C 1.489642 2.252238 3.288668 4.126068 4.127266 23 O 2.327840 3.344411 3.688657 4.319732 3.754349 24 O 3.457589 4.496835 5.184670 4.497118 4.462472 25 O 2.437990 2.826021 3.176727 4.828809 4.412825 16 17 18 19 20 16 H 0.000000 17 H 1.825181 0.000000 18 C 2.641964 2.447769 0.000000 19 H 2.653836 3.011646 1.086936 0.000000 20 H 3.057213 2.218944 1.087044 1.820659 0.000000 21 C 3.415184 4.963855 3.885735 3.036087 4.768407 22 C 3.497023 5.170432 4.649344 4.254533 5.615558 23 O 2.882766 4.660765 4.233285 3.622903 5.083967 24 O 3.697878 5.069239 3.988050 2.969644 4.684813 25 O 3.839305 5.455201 5.362064 5.135855 6.269007 21 22 23 24 25 21 C 0.000000 22 C 2.265641 0.000000 23 O 1.395842 1.394963 0.000000 24 O 1.199568 3.409295 2.278641 0.000000 25 O 3.408135 1.198458 2.276533 4.493973 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.254982 -0.547181 -1.171242 2 6 0 -2.009761 -1.125977 -0.942537 3 6 0 -1.978460 1.224365 0.682329 4 6 0 -3.243392 1.253469 0.105806 5 1 0 -3.488625 -0.135149 -2.149899 6 1 0 -4.116264 -0.924805 -0.627740 7 1 0 -3.497059 2.036761 -0.604145 8 1 0 -4.088774 0.867552 0.669161 9 6 0 2.177883 -0.825195 -1.178765 10 1 0 2.241968 -1.683925 -1.839811 11 6 0 2.078597 0.476550 -1.466902 12 1 0 2.049116 0.974095 -2.422140 13 1 0 -1.194836 1.801545 0.188555 14 1 0 -1.208828 -0.878428 -1.641663 15 6 0 -1.576125 0.202588 1.552775 16 1 0 -0.559132 0.200230 1.935289 17 1 0 -2.309516 -0.223100 2.232329 18 6 0 -1.632987 -1.594385 0.320926 19 1 0 -0.643216 -2.015542 0.477163 20 1 0 -2.400507 -2.033811 0.952971 21 6 0 2.202499 -0.971747 0.303312 22 6 0 2.022757 1.233326 -0.185025 23 8 0 2.111237 0.307384 0.854554 24 8 0 2.283689 -1.961461 0.976245 25 8 0 1.917511 2.411538 0.007435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0823112 0.4667947 0.4121793 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 750.7291339132 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002176 -0.001980 -0.003317 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834238568 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001142082 -0.002676274 -0.001022479 2 6 0.000250837 0.000510484 0.001270632 3 6 0.001486955 -0.000372005 0.001748035 4 6 0.000219913 0.002306125 0.000484132 5 1 0.000136139 0.000226307 -0.000066475 6 1 -0.000002901 0.000021458 0.000296201 7 1 0.000154815 -0.000100212 -0.000140685 8 1 0.000097438 -0.000168481 0.000039817 9 6 0.000265125 -0.001615551 -0.001442867 10 1 -0.000676598 0.002284397 0.000346681 11 6 0.002917206 -0.000481412 0.002155302 12 1 -0.002423752 -0.000766717 -0.002442725 13 1 0.000604295 0.000039545 0.000222417 14 1 -0.000071653 -0.000214289 -0.000151288 15 6 -0.002281643 -0.000603375 -0.002043210 16 1 0.000269377 0.000045365 -0.000056312 17 1 -0.000255060 -0.000009055 0.000055334 18 6 -0.001816230 0.000883331 -0.000132914 19 1 0.000048586 0.000200066 -0.000454990 20 1 0.000221387 0.000056302 0.000102608 21 6 0.001187141 0.000656917 0.001980462 22 6 0.000073820 0.001185960 0.000923934 23 8 0.000212873 -0.001141419 0.000058327 24 8 -0.002070188 0.000903638 -0.001566346 25 8 0.000310038 -0.001171104 -0.000163591 ------------------------------------------------------------------- Cartesian Forces: Max 0.002917206 RMS 0.001109395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003431437 RMS 0.000539494 Search for a saddle point. Step number 142 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 141 142 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01468 -0.00048 0.00068 0.00244 0.00715 Eigenvalues --- 0.00858 0.01020 0.01323 0.01428 0.01684 Eigenvalues --- 0.01884 0.02534 0.02745 0.03157 0.03344 Eigenvalues --- 0.03932 0.04073 0.04194 0.04491 0.04561 Eigenvalues --- 0.05040 0.05163 0.05314 0.05453 0.05673 Eigenvalues --- 0.05776 0.05995 0.06214 0.06638 0.06867 Eigenvalues --- 0.07064 0.07207 0.07635 0.09400 0.10048 Eigenvalues --- 0.10301 0.10643 0.10834 0.13662 0.14134 Eigenvalues --- 0.15856 0.17055 0.17907 0.19454 0.21732 Eigenvalues --- 0.23971 0.27527 0.28099 0.28173 0.28261 Eigenvalues --- 0.28580 0.28898 0.29083 0.29245 0.29365 Eigenvalues --- 0.29370 0.29391 0.29968 0.31094 0.31850 Eigenvalues --- 0.32840 0.36176 0.38321 0.42400 0.42787 Eigenvalues --- 0.43907 0.72865 0.80702 4.47454 Eigenvectors required to have negative eigenvalues: R2 R21 D33 R9 D20 1 0.36965 -0.29634 0.22796 0.20684 0.18339 D21 D19 D39 D45 D36 1 0.17792 0.17704 -0.17012 -0.15366 0.15152 RFO step: Lambda0=4.338724627D-05 Lambda=-5.34587339D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04472693 RMS(Int)= 0.00350714 Iteration 2 RMS(Cart)= 0.00602773 RMS(Int)= 0.00025383 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00025378 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63065 -0.00123 0.00000 -0.00286 -0.00286 2.62779 R2 4.17169 0.00182 0.00000 -0.02174 -0.02159 4.15009 R3 2.05462 -0.00009 0.00000 -0.00009 -0.00009 2.05453 R4 2.05260 0.00027 0.00000 0.00138 0.00138 2.05398 R5 7.94644 0.00007 0.00000 0.13663 0.13666 8.08309 R6 2.06279 0.00012 0.00000 0.00052 0.00052 2.06331 R7 2.64407 -0.00139 0.00000 -0.00509 -0.00511 2.63895 R8 2.62752 -0.00067 0.00000 -0.00028 -0.00022 2.62730 R9 8.79040 -0.00010 0.00000 0.24973 0.24967 9.04007 R10 2.06233 -0.00010 0.00000 -0.00002 -0.00002 2.06231 R11 2.64803 -0.00294 0.00000 -0.01288 -0.01291 2.63512 R12 2.05444 -0.00006 0.00000 0.00033 0.00033 2.05477 R13 2.05361 0.00005 0.00000 0.00058 0.00058 2.05419 R14 2.05147 -0.00237 0.00000 -0.00880 -0.00880 2.04267 R15 2.52646 -0.00132 0.00000 0.00166 0.00197 2.52843 R16 2.81476 0.00046 0.00000 0.00105 0.00106 2.81583 R17 2.03609 0.00343 0.00000 0.01086 0.01086 2.04695 R18 2.81502 0.00046 0.00000 0.00269 0.00282 2.81784 R19 2.05329 0.00027 0.00000 0.00098 0.00098 2.05427 R20 2.05352 0.00008 0.00000 0.00062 0.00062 2.05414 R21 4.11847 -0.00073 0.00000 -0.01932 -0.01944 4.09904 R22 2.05401 0.00017 0.00000 0.00027 0.00027 2.05428 R23 2.05421 0.00005 0.00000 0.00035 0.00035 2.05457 R24 2.63776 -0.00135 0.00000 -0.00581 -0.00603 2.63173 R25 2.26686 -0.00272 0.00000 0.00099 0.00099 2.26784 R26 2.63610 -0.00035 0.00000 -0.00180 -0.00196 2.63414 R27 2.26476 -0.00116 0.00000 -0.00059 -0.00059 2.26417 A1 1.81255 -0.00042 0.00000 0.00041 0.00015 1.81270 A2 2.09170 -0.00003 0.00000 0.00005 0.00011 2.09181 A3 2.07434 0.00009 0.00000 -0.00158 -0.00158 2.07276 A4 1.78516 0.00028 0.00000 0.00257 0.00251 1.78767 A5 1.56907 -0.00004 0.00000 0.00433 0.00460 1.57367 A6 1.99517 0.00005 0.00000 -0.00227 -0.00232 1.99285 A7 2.59026 0.00027 0.00000 0.03812 0.03809 2.62835 A8 2.04521 0.00007 0.00000 -0.00307 -0.00329 2.04193 A9 2.12753 -0.00016 0.00000 -0.00394 -0.00361 2.12392 A10 0.67149 0.00016 0.00000 0.02484 0.02562 0.69711 A11 1.37608 -0.00010 0.00000 -0.02603 -0.02597 1.35010 A12 2.04506 0.00007 0.00000 0.00222 0.00190 2.04696 A13 2.22087 0.00013 0.00000 0.00907 0.00851 2.22937 A14 2.04268 0.00023 0.00000 -0.00006 -0.00065 2.04203 A15 2.13416 -0.00005 0.00000 -0.00064 -0.00036 2.13380 A16 0.72232 -0.00012 0.00000 0.02268 0.02307 0.74538 A17 1.49007 -0.00015 0.00000 -0.03278 -0.03293 1.45714 A18 2.04939 -0.00023 0.00000 -0.00403 -0.00385 2.04554 A19 1.80037 -0.00007 0.00000 0.00303 0.00282 1.80320 A20 1.78103 -0.00002 0.00000 -0.00489 -0.00502 1.77601 A21 1.57694 -0.00004 0.00000 0.01103 0.01134 1.58827 A22 2.09223 0.00003 0.00000 -0.00321 -0.00318 2.08905 A23 2.07753 -0.00004 0.00000 -0.00088 -0.00090 2.07663 A24 1.99641 0.00008 0.00000 -0.00023 -0.00026 1.99615 A25 1.60722 0.00001 0.00000 0.01573 0.01617 1.62339 A26 1.57859 0.00014 0.00000 -0.00940 -0.00946 1.56913 A27 1.52430 -0.00042 0.00000 -0.01121 -0.01168 1.51262 A28 2.26966 -0.00006 0.00000 -0.00148 -0.00145 2.26821 A29 2.12596 0.00016 0.00000 0.00146 0.00138 2.12734 A30 1.88754 -0.00010 0.00000 0.00003 0.00009 1.88762 A31 1.69282 -0.00009 0.00000 -0.02349 -0.02369 1.66914 A32 1.88759 0.00016 0.00000 0.02556 0.02522 1.91281 A33 1.03334 -0.00041 0.00000 -0.02070 -0.02006 1.01327 A34 2.26885 0.00002 0.00000 0.00502 0.00524 2.27409 A35 1.88807 -0.00023 0.00000 -0.00362 -0.00396 1.88410 A36 2.12621 0.00022 0.00000 -0.00127 -0.00122 2.12500 A37 2.08174 -0.00010 0.00000 0.00255 0.00259 2.08433 A38 2.07182 -0.00005 0.00000 -0.00296 -0.00297 2.06885 A39 1.81587 0.00036 0.00000 0.00187 0.00170 1.81757 A40 1.99400 0.00010 0.00000 -0.00229 -0.00232 1.99168 A41 1.79427 -0.00017 0.00000 0.00185 0.00171 1.79598 A42 1.58366 -0.00011 0.00000 0.00067 0.00094 1.58459 A43 1.81460 0.00037 0.00000 0.00193 0.00173 1.81633 A44 2.09986 -0.00022 0.00000 -0.00110 -0.00107 2.09879 A45 2.06035 0.00012 0.00000 0.00182 0.00185 2.06220 A46 1.78695 -0.00027 0.00000 -0.00193 -0.00203 1.78492 A47 1.59389 -0.00007 0.00000 0.00390 0.00416 1.59805 A48 1.98530 0.00009 0.00000 -0.00278 -0.00280 1.98250 A49 1.87728 0.00044 0.00000 0.00180 0.00190 1.87917 A50 2.26591 -0.00034 0.00000 0.00033 0.00028 2.26619 A51 2.13999 -0.00009 0.00000 -0.00213 -0.00218 2.13781 A52 1.87728 0.00025 0.00000 0.00212 0.00239 1.87967 A53 2.26650 -0.00056 0.00000 -0.00243 -0.00257 2.26393 A54 2.13940 0.00031 0.00000 0.00031 0.00018 2.13957 A55 1.89454 -0.00035 0.00000 -0.00035 -0.00044 1.89410 D1 -1.09047 -0.00013 0.00000 0.00137 0.00136 -1.08910 D2 -1.65462 -0.00026 0.00000 0.00753 0.00811 -1.64651 D3 1.09546 -0.00030 0.00000 -0.00566 -0.00547 1.08999 D4 0.88539 -0.00011 0.00000 0.00493 0.00470 0.89008 D5 0.32124 -0.00023 0.00000 0.01110 0.01144 0.33268 D6 3.07131 -0.00027 0.00000 -0.00210 -0.00213 3.06918 D7 -2.79548 0.00013 0.00000 -0.00349 -0.00367 -2.79915 D8 2.92355 0.00000 0.00000 0.00267 0.00308 2.92663 D9 -0.60956 -0.00004 0.00000 -0.01052 -0.01050 -0.62006 D10 0.02801 -0.00011 0.00000 0.00640 0.00644 0.03445 D11 2.20888 -0.00011 0.00000 0.00200 0.00192 2.21080 D12 -2.06621 -0.00004 0.00000 0.00386 0.00379 -2.06241 D13 -2.15938 -0.00001 0.00000 0.00499 0.00511 -2.15427 D14 0.02149 -0.00001 0.00000 0.00058 0.00058 0.02208 D15 2.02959 0.00005 0.00000 0.00245 0.00246 2.03205 D16 2.11844 -0.00008 0.00000 0.00603 0.00612 2.12456 D17 -1.98387 -0.00008 0.00000 0.00163 0.00160 -1.98227 D18 0.02422 -0.00002 0.00000 0.00350 0.00348 0.02770 D19 -2.07008 0.00016 0.00000 -0.06378 -0.06410 -2.13417 D20 0.20054 0.00010 0.00000 -0.06512 -0.06546 0.13508 D21 2.08806 0.00000 0.00000 -0.06457 -0.06469 2.02337 D22 -1.19979 0.00011 0.00000 -0.11054 -0.10991 -1.30970 D23 1.07083 0.00006 0.00000 -0.11188 -0.11127 0.95956 D24 2.95835 -0.00004 0.00000 -0.11133 -0.11051 2.84784 D25 1.85637 0.00040 0.00000 -0.05123 -0.05145 1.80492 D26 -2.15620 0.00034 0.00000 -0.05258 -0.05280 -2.20901 D27 -0.26868 0.00024 0.00000 -0.05203 -0.05204 -0.32073 D28 -1.12642 -0.00020 0.00000 -0.00468 -0.00496 -1.13139 D29 -3.11032 -0.00001 0.00000 -0.00308 -0.00311 -3.11342 D30 0.60455 -0.00002 0.00000 0.00167 0.00160 0.60616 D31 1.56397 -0.00005 0.00000 0.02046 0.02055 1.58452 D32 -0.41992 0.00014 0.00000 0.02206 0.02241 -0.39752 D33 -2.98824 0.00012 0.00000 0.02681 0.02712 -2.96112 D34 1.62368 -0.00024 0.00000 -0.01900 -0.01968 1.60400 D35 -0.36021 -0.00005 0.00000 -0.01740 -0.01782 -0.37803 D36 -2.92852 -0.00006 0.00000 -0.01264 -0.01311 -2.94164 D37 0.81516 -0.00004 0.00000 -0.04389 -0.04445 0.77071 D38 -1.14696 0.00003 0.00000 -0.03838 -0.03862 -1.18558 D39 2.52332 -0.00014 0.00000 -0.02930 -0.02960 2.49372 D40 1.65157 -0.00006 0.00000 -0.01542 -0.01570 1.63586 D41 -0.31055 0.00000 0.00000 -0.00990 -0.00988 -0.32043 D42 -2.92346 -0.00016 0.00000 -0.00083 -0.00085 -2.92431 D43 -1.12437 0.00013 0.00000 0.00003 -0.00019 -1.12457 D44 -3.08649 0.00019 0.00000 0.00554 0.00563 -3.08086 D45 0.58379 0.00003 0.00000 0.01462 0.01466 0.59845 D46 -1.70233 -0.00016 0.00000 -0.01313 -0.01294 -1.71528 D47 0.67465 -0.00011 0.00000 -0.00811 -0.00817 0.66648 D48 2.71289 0.00004 0.00000 -0.02380 -0.02409 2.68880 D49 3.00917 -0.00030 0.00000 -0.01997 -0.02003 2.98915 D50 -0.89702 -0.00025 0.00000 -0.01495 -0.01526 -0.91228 D51 1.14121 -0.00010 0.00000 -0.03064 -0.03118 1.11003 D52 0.52647 -0.00029 0.00000 -0.03905 -0.03875 0.48772 D53 2.90346 -0.00025 0.00000 -0.03403 -0.03399 2.86947 D54 -1.34149 -0.00010 0.00000 -0.04972 -0.04991 -1.39139 D55 3.08683 -0.00003 0.00000 -0.00513 -0.00519 3.08164 D56 -0.62124 -0.00009 0.00000 -0.01103 -0.01105 -0.63229 D57 1.10223 -0.00002 0.00000 -0.01013 -0.00994 1.09229 D58 0.78571 -0.00005 0.00000 0.00909 0.00917 0.79488 D59 -2.92236 -0.00011 0.00000 0.00318 0.00330 -2.91905 D60 -1.19889 -0.00005 0.00000 0.00408 0.00442 -1.19447 D61 0.31221 0.00008 0.00000 0.00959 0.00972 0.32193 D62 2.88733 0.00002 0.00000 0.00369 0.00385 2.89118 D63 -1.67239 0.00008 0.00000 0.00459 0.00497 -1.66742 D64 0.47211 0.00014 0.00000 0.01126 0.01020 0.48232 D65 -1.63686 -0.00001 0.00000 -0.00449 -0.00494 -1.64180 D66 1.51628 -0.00032 0.00000 -0.01762 -0.01812 1.49817 D67 2.09705 0.00026 0.00000 0.02383 0.02330 2.12035 D68 -0.01192 0.00012 0.00000 0.00807 0.00815 -0.00377 D69 3.14123 -0.00019 0.00000 -0.00505 -0.00502 3.13620 D70 -1.05231 0.00053 0.00000 0.02614 0.02560 -1.02671 D71 3.12190 0.00039 0.00000 0.01039 0.01046 3.13236 D72 -0.00814 0.00008 0.00000 -0.00274 -0.00272 -0.01086 D73 -1.56268 -0.00007 0.00000 0.01596 0.01615 -1.54653 D74 1.57945 -0.00025 0.00000 0.01064 0.01081 1.59026 D75 3.13566 0.00019 0.00000 0.00444 0.00441 3.14007 D76 -0.00538 0.00000 0.00000 -0.00087 -0.00093 -0.00632 D77 0.00108 -0.00005 0.00000 0.00237 0.00234 0.00342 D78 -3.13997 -0.00024 0.00000 -0.00294 -0.00300 3.14021 D79 1.53680 -0.00019 0.00000 -0.03153 -0.03164 1.50516 D80 -1.60005 0.00000 0.00000 -0.03106 -0.03116 -1.63122 D81 0.01258 -0.00008 0.00000 0.00224 0.00225 0.01483 D82 -3.12428 0.00012 0.00000 0.00271 0.00273 -3.12155 D83 -3.11860 -0.00035 0.00000 -0.00965 -0.00962 -3.12822 D84 0.02773 -0.00016 0.00000 -0.00918 -0.00914 0.01859 D85 0.03289 0.00002 0.00000 0.01153 0.01156 0.04445 D86 2.23118 -0.00019 0.00000 0.01026 0.01019 2.24137 D87 -2.05051 -0.00015 0.00000 0.00814 0.00808 -2.04242 D88 -2.14900 0.00005 0.00000 0.00695 0.00707 -2.14193 D89 0.04929 -0.00017 0.00000 0.00569 0.00569 0.05499 D90 2.05080 -0.00012 0.00000 0.00356 0.00359 2.05438 D91 2.12540 -0.00001 0.00000 0.00893 0.00901 2.13442 D92 -1.95949 -0.00022 0.00000 0.00766 0.00764 -1.95185 D93 0.04201 -0.00018 0.00000 0.00554 0.00554 0.04755 D94 0.00696 0.00000 0.00000 -0.00091 -0.00087 0.00610 D95 -3.13513 0.00017 0.00000 0.00394 0.00400 -3.13113 D96 -0.01175 0.00005 0.00000 -0.00072 -0.00076 -0.01251 D97 3.12553 -0.00013 0.00000 -0.00116 -0.00121 3.12432 Item Value Threshold Converged? Maximum Force 0.003431 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.199861 0.001800 NO RMS Displacement 0.047567 0.001200 NO Predicted change in Energy=-1.472973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995038 -1.354235 0.547185 2 6 0 -0.658146 -1.420279 0.170305 3 6 0 -1.046058 1.326278 0.824139 4 6 0 -2.286324 0.754915 1.085377 5 1 0 -2.774624 -1.516610 -0.193020 6 1 0 -2.269453 -1.652718 1.555646 7 1 0 -3.143108 1.023757 0.472228 8 1 0 -2.534710 0.479648 2.107223 9 6 0 2.545493 -0.263435 -2.417062 10 1 0 2.761111 -1.284057 -2.700356 11 6 0 1.747112 0.639315 -2.998299 12 1 0 1.133429 0.562312 -3.887558 13 1 0 -0.906412 1.779275 -0.158861 14 1 0 -0.437548 -1.316253 -0.893961 15 6 0 0.102048 0.967644 1.529626 16 1 0 1.058342 1.402368 1.249911 17 1 0 0.010766 0.739145 2.588414 18 6 0 0.372270 -1.134597 1.068509 19 1 0 1.408556 -1.168078 0.741814 20 1 0 0.235574 -1.411398 2.110990 21 6 0 3.167859 0.369496 -1.220245 22 6 0 1.807081 1.892427 -2.192324 23 8 0 2.689387 1.674615 -1.135382 24 8 0 3.940466 -0.086891 -0.423371 25 8 0 1.233704 2.932524 -2.350418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390568 0.000000 3 C 2.856993 2.849833 0.000000 4 C 2.196135 2.867018 1.390309 0.000000 5 H 1.087209 2.149597 3.479161 2.651898 0.000000 6 H 1.086918 2.137641 3.302455 2.453188 1.825255 7 H 2.641691 3.498501 2.147784 1.087340 2.651754 8 H 2.467405 3.298919 2.139899 1.087030 3.055113 9 C 5.531095 4.277389 5.092328 6.053971 5.900886 10 H 5.759548 4.466606 5.807793 6.630670 6.081545 11 C 5.527059 4.479648 4.783801 5.740939 5.741403 12 H 5.755640 4.858669 5.247275 6.038368 5.765797 13 H 3.391532 3.226009 1.091329 2.121698 3.788700 14 H 2.122290 1.091855 3.210159 3.409617 2.448139 15 C 3.279341 2.850934 1.394445 2.438633 4.173041 16 H 4.173225 3.475517 2.148388 3.410727 5.029325 17 H 3.545716 3.310258 2.138754 2.745176 4.536872 18 C 2.433960 1.396474 2.850838 3.261696 3.411793 19 H 3.414233 2.159047 3.500531 4.179483 4.300510 20 H 2.724772 2.136603 3.285336 3.479190 3.792206 21 C 5.722810 4.446935 4.780380 5.934017 6.318678 22 C 5.701037 4.757455 4.190463 5.365932 6.050684 23 O 5.826559 4.742274 4.232566 5.525877 6.397451 24 O 6.146409 4.824687 5.330924 6.462033 6.869469 25 O 6.098948 5.374015 4.225536 5.379337 6.365207 6 7 8 9 10 6 H 0.000000 7 H 3.016718 0.000000 8 H 2.218463 1.827406 0.000000 9 C 6.395015 6.508843 6.843229 0.000000 10 H 6.599700 7.088801 7.366763 1.080934 0.000000 11 C 6.490348 6.008877 6.665271 1.337986 2.194613 12 H 6.790761 6.124494 7.028476 2.199578 2.732743 13 H 4.071363 2.443745 3.078234 4.603019 5.412387 14 H 3.077281 3.829122 4.078045 3.510954 3.673625 15 C 3.534259 3.413543 2.743037 4.802324 5.480285 16 H 4.527830 4.289559 3.807416 4.293391 5.071579 17 H 3.462227 3.808697 2.603523 5.699543 6.295144 18 C 2.735772 4.167964 3.483568 4.198931 4.464666 19 H 3.798019 5.059097 4.486501 3.476996 3.700188 20 H 2.577169 4.475602 3.354183 5.211219 5.435403 21 C 6.431118 6.566645 6.603292 1.490071 2.256194 22 C 6.575215 5.688479 6.271618 2.289868 3.355343 23 O 6.550028 6.084901 6.263675 2.327970 3.347839 24 O 6.703090 7.225833 6.975154 2.439656 2.829973 25 O 6.968062 5.546819 6.331517 3.455341 4.498332 11 12 13 14 15 11 C 0.000000 12 H 1.083198 0.000000 13 H 4.050075 4.420987 0.000000 14 H 3.609048 3.867635 3.215976 0.000000 15 C 4.828678 5.529369 2.127610 3.373592 0.000000 16 H 4.370805 5.206239 2.446826 3.771575 1.087071 17 H 5.851173 6.574942 3.077436 4.068487 1.087004 18 C 4.644984 5.293530 3.410589 2.130749 2.169116 19 H 4.167702 4.949852 3.854502 2.470996 2.624675 20 H 5.709204 6.378421 4.078818 3.080889 2.452683 21 C 2.291899 3.360156 4.440011 3.993391 4.161582 22 C 1.491134 2.257617 3.392760 4.125498 4.197055 23 O 2.330276 3.351521 3.727508 4.333739 3.781058 24 O 3.459542 4.505721 5.200459 4.571630 4.433925 25 O 2.437651 2.826793 3.273072 4.792333 4.494012 16 17 18 19 20 16 H 0.000000 17 H 1.824520 0.000000 18 C 2.634349 2.439612 0.000000 19 H 2.643483 3.000208 1.087079 0.000000 20 H 3.055435 2.214341 1.087231 1.819267 0.000000 21 C 3.408600 4.960822 3.913567 3.051058 4.781945 22 C 3.556648 5.235672 4.674889 4.258483 5.648310 23 O 2.902421 4.681535 4.256505 3.639409 5.107211 24 O 3.650261 5.019535 4.006921 2.989513 4.680121 25 O 3.915929 5.540628 5.382621 5.138814 6.306353 21 22 23 24 25 21 C 0.000000 22 C 2.261852 0.000000 23 O 1.392650 1.393926 0.000000 24 O 1.200091 3.405617 2.274876 0.000000 25 O 3.404022 1.198148 2.275448 4.489648 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.278630 -0.493486 -1.203077 2 6 0 -2.026575 -1.064666 -1.003599 3 6 0 -2.029357 1.193367 0.735029 4 6 0 -3.295840 1.226442 0.162414 5 1 0 -3.518277 -0.035303 -2.159457 6 1 0 -4.135226 -0.917157 -0.685258 7 1 0 -3.562512 2.039425 -0.508594 8 1 0 -4.133716 0.805640 0.712435 9 6 0 2.241807 -0.833602 -1.157154 10 1 0 2.321981 -1.694176 -1.806309 11 6 0 2.158266 0.466842 -1.460586 12 1 0 2.154352 0.962641 -2.423647 13 1 0 -1.255801 1.800809 0.262142 14 1 0 -1.228662 -0.759617 -1.683620 15 6 0 -1.606334 0.140550 1.545650 16 1 0 -0.587245 0.133996 1.923986 17 1 0 -2.329408 -0.326894 2.209155 18 6 0 -1.647402 -1.587113 0.234713 19 1 0 -0.653124 -2.004709 0.371696 20 1 0 -2.408999 -2.068157 0.843514 21 6 0 2.215578 -0.966692 0.326730 22 6 0 2.058891 1.231145 -0.184088 23 8 0 2.108764 0.313649 0.864122 24 8 0 2.266639 -1.950955 1.011446 25 8 0 1.948874 2.410653 -0.004598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0881397 0.4555391 0.4061253 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 748.8029212388 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007680 0.003349 0.000382 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834200520 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 -0.001259978 -0.002500813 0.000271279 2 6 0.000395042 0.000450825 -0.000466877 3 6 -0.001401915 0.000886171 -0.001945226 4 6 -0.001151239 0.002150450 0.000214442 5 1 0.000076648 0.000326913 -0.000171090 6 1 0.000050395 0.000085436 -0.000050945 7 1 0.000041607 -0.000014788 0.000158893 8 1 0.000128400 -0.000381853 -0.000098483 9 6 -0.000951921 0.001795831 -0.001521372 10 1 0.000067611 -0.000829950 -0.000474517 11 6 0.001294481 -0.000632761 0.001318979 12 1 0.000401230 -0.000680216 0.000725331 13 1 0.000230645 0.000305515 0.000021640 14 1 0.000349792 -0.000633997 -0.000014619 15 6 0.002031420 -0.000867064 0.002011527 16 1 0.000012995 -0.000080420 -0.000116207 17 1 0.000034724 -0.000124928 0.000069975 18 6 0.000671088 0.000242673 0.000579723 19 1 0.000102179 0.000409511 -0.000395717 20 1 0.000034125 -0.000065611 -0.000048177 21 6 0.001846940 -0.000876249 0.002816936 22 6 -0.000830576 0.001126334 -0.000510553 23 8 -0.000146417 -0.000130202 -0.000089503 24 8 -0.002149765 0.000579806 -0.002258295 25 8 0.000122487 -0.000540612 -0.000027145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816936 RMS 0.000961093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103361 RMS 0.000447750 Search for a saddle point. Step number 143 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 142 143 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01462 -0.00006 0.00068 0.00247 0.00715 Eigenvalues --- 0.00857 0.01040 0.01322 0.01430 0.01683 Eigenvalues --- 0.01881 0.02533 0.02744 0.03149 0.03350 Eigenvalues --- 0.03937 0.04072 0.04189 0.04489 0.04559 Eigenvalues --- 0.05023 0.05160 0.05306 0.05455 0.05666 Eigenvalues --- 0.05761 0.05985 0.06205 0.06634 0.06850 Eigenvalues --- 0.07063 0.07212 0.07544 0.09402 0.10030 Eigenvalues --- 0.10286 0.10619 0.10812 0.13627 0.14081 Eigenvalues --- 0.15767 0.17015 0.17892 0.19418 0.21746 Eigenvalues --- 0.23963 0.27469 0.28096 0.28173 0.28261 Eigenvalues --- 0.28579 0.28898 0.29083 0.29244 0.29366 Eigenvalues --- 0.29370 0.29391 0.29956 0.31196 0.31853 Eigenvalues --- 0.32833 0.36214 0.38320 0.42404 0.42825 Eigenvalues --- 0.43895 0.72866 0.80702 4.46120 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D33 D39 1 0.36300 -0.30023 0.27496 0.23652 -0.17915 D20 D21 D19 D45 D36 1 0.16802 0.16174 0.16074 -0.15000 0.14704 RFO step: Lambda0=7.395019308D-05 Lambda=-2.52797194D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.04605192 RMS(Int)= 0.00289271 Iteration 2 RMS(Cart)= 0.00470141 RMS(Int)= 0.00025897 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00025896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00137 0.00000 0.00052 0.00053 2.62832 R2 4.15009 0.00174 0.00000 0.01171 0.01189 4.16198 R3 2.05453 0.00001 0.00000 -0.00014 -0.00014 2.05439 R4 2.05398 -0.00008 0.00000 0.00009 0.00009 2.05407 R5 8.08309 -0.00008 0.00000 -0.15183 -0.15180 7.93129 R6 2.06331 0.00003 0.00000 -0.00010 -0.00010 2.06321 R7 2.63895 0.00097 0.00000 -0.00186 -0.00191 2.63704 R8 2.62730 0.00067 0.00000 0.00020 0.00028 2.62758 R9 9.04007 -0.00014 0.00000 -0.23985 -0.23987 8.80020 R10 2.06231 0.00014 0.00000 -0.00014 -0.00014 2.06217 R11 2.63512 0.00285 0.00000 -0.00224 -0.00230 2.63282 R12 2.05477 -0.00013 0.00000 0.00005 0.00005 2.05483 R13 2.05419 -0.00002 0.00000 -0.00017 -0.00017 2.05402 R14 2.04267 0.00092 0.00000 -0.00067 -0.00067 2.04200 R15 2.52843 -0.00192 0.00000 -0.00081 -0.00051 2.52792 R16 2.81583 0.00004 0.00000 0.00022 0.00023 2.81606 R17 2.04695 -0.00077 0.00000 0.00130 0.00130 2.04825 R18 2.81784 0.00003 0.00000 -0.00032 -0.00023 2.81760 R19 2.05427 0.00001 0.00000 -0.00006 -0.00006 2.05421 R20 2.05414 0.00009 0.00000 -0.00020 -0.00020 2.05394 R21 4.09904 0.00006 0.00000 0.02149 0.02124 4.12028 R22 2.05428 0.00020 0.00000 -0.00007 -0.00007 2.05421 R23 2.05457 -0.00003 0.00000 -0.00024 -0.00024 2.05433 R24 2.63173 0.00012 0.00000 -0.00071 -0.00087 2.63086 R25 2.26784 -0.00310 0.00000 -0.00085 -0.00085 2.26699 R26 2.63414 0.00008 0.00000 0.00020 0.00008 2.63422 R27 2.26417 -0.00053 0.00000 -0.00039 -0.00039 2.26378 A1 1.81270 -0.00023 0.00000 -0.00069 -0.00105 1.81165 A2 2.09181 -0.00001 0.00000 0.00025 0.00033 2.09214 A3 2.07276 0.00006 0.00000 0.00113 0.00113 2.07389 A4 1.78767 -0.00009 0.00000 -0.00083 -0.00087 1.78680 A5 1.57367 0.00015 0.00000 -0.00294 -0.00261 1.57107 A6 1.99285 0.00006 0.00000 0.00095 0.00090 1.99375 A7 2.62835 -0.00002 0.00000 -0.03914 -0.03929 2.58906 A8 2.04193 0.00001 0.00000 0.00124 0.00083 2.04275 A9 2.12392 0.00020 0.00000 0.00170 0.00224 2.12616 A10 0.69711 -0.00001 0.00000 -0.02824 -0.02764 0.66947 A11 1.35010 -0.00019 0.00000 0.03064 0.03068 1.38079 A12 2.04696 -0.00020 0.00000 0.00143 0.00116 2.04812 A13 2.22937 0.00017 0.00000 -0.01583 -0.01641 2.21297 A14 2.04203 0.00004 0.00000 0.00347 0.00262 2.04465 A15 2.13380 0.00003 0.00000 -0.00010 0.00038 2.13418 A16 0.74538 0.00017 0.00000 -0.02812 -0.02762 0.71776 A17 1.45714 -0.00029 0.00000 0.03653 0.03643 1.49357 A18 2.04554 -0.00007 0.00000 -0.00038 -0.00008 2.04545 A19 1.80320 -0.00008 0.00000 0.00146 0.00117 1.80436 A20 1.77601 0.00011 0.00000 0.00309 0.00296 1.77897 A21 1.58827 -0.00021 0.00000 -0.00652 -0.00615 1.58212 A22 2.08905 0.00006 0.00000 -0.00012 -0.00009 2.08896 A23 2.07663 0.00003 0.00000 0.00005 0.00008 2.07672 A24 1.99615 0.00000 0.00000 0.00093 0.00090 1.99705 A25 1.62339 0.00011 0.00000 -0.01787 -0.01745 1.60593 A26 1.56913 0.00005 0.00000 0.01245 0.01240 1.58154 A27 1.51262 -0.00046 0.00000 0.00983 0.00940 1.52202 A28 2.26821 0.00000 0.00000 -0.00087 -0.00083 2.26738 A29 2.12734 -0.00004 0.00000 0.00146 0.00140 2.12874 A30 1.88762 0.00004 0.00000 -0.00059 -0.00058 1.88704 A31 1.66914 0.00039 0.00000 0.01864 0.01847 1.68761 A32 1.91281 0.00014 0.00000 -0.03201 -0.03234 1.88047 A33 1.01327 -0.00040 0.00000 0.01737 0.01799 1.03127 A34 2.27409 -0.00056 0.00000 -0.00211 -0.00197 2.27212 A35 1.88410 0.00060 0.00000 0.00087 0.00062 1.88472 A36 2.12500 -0.00003 0.00000 0.00123 0.00134 2.12633 A37 2.08433 -0.00012 0.00000 0.00178 0.00183 2.08617 A38 2.06885 0.00021 0.00000 0.00129 0.00128 2.07013 A39 1.81757 -0.00016 0.00000 -0.00191 -0.00214 1.81543 A40 1.99168 -0.00001 0.00000 0.00176 0.00170 1.99339 A41 1.79598 -0.00006 0.00000 -0.00263 -0.00276 1.79322 A42 1.58459 0.00010 0.00000 -0.00437 -0.00404 1.58055 A43 1.81633 0.00034 0.00000 -0.00059 -0.00085 1.81548 A44 2.09879 -0.00008 0.00000 -0.00081 -0.00079 2.09800 A45 2.06220 -0.00006 0.00000 0.00259 0.00262 2.06482 A46 1.78492 -0.00026 0.00000 -0.00016 -0.00025 1.78467 A47 1.59805 -0.00010 0.00000 -0.00673 -0.00640 1.59164 A48 1.98250 0.00014 0.00000 0.00233 0.00229 1.98478 A49 1.87917 -0.00003 0.00000 0.00021 0.00029 1.87947 A50 2.26619 -0.00069 0.00000 -0.00033 -0.00037 2.26582 A51 2.13781 0.00073 0.00000 0.00012 0.00007 2.13788 A52 1.87967 -0.00035 0.00000 -0.00067 -0.00047 1.87920 A53 2.26393 -0.00001 0.00000 -0.00017 -0.00027 2.26367 A54 2.13957 0.00036 0.00000 0.00083 0.00073 2.14031 A55 1.89410 -0.00024 0.00000 0.00019 0.00014 1.89423 D1 -1.08910 0.00017 0.00000 -0.00976 -0.00964 -1.09875 D2 -1.64651 0.00015 0.00000 -0.00829 -0.00777 -1.65428 D3 1.08999 0.00009 0.00000 0.00403 0.00428 1.09427 D4 0.89008 -0.00012 0.00000 -0.01118 -0.01133 0.87875 D5 0.33268 -0.00014 0.00000 -0.00970 -0.00946 0.32322 D6 3.06918 -0.00019 0.00000 0.00261 0.00259 3.07177 D7 -2.79915 0.00011 0.00000 -0.00623 -0.00630 -2.80545 D8 2.92663 0.00009 0.00000 -0.00476 -0.00443 2.92220 D9 -0.62006 0.00004 0.00000 0.00756 0.00762 -0.61243 D10 0.03445 -0.00011 0.00000 -0.00705 -0.00701 0.02744 D11 2.21080 -0.00003 0.00000 -0.00525 -0.00533 2.20547 D12 -2.06241 -0.00007 0.00000 -0.00548 -0.00554 -2.06795 D13 -2.15427 0.00004 0.00000 -0.00665 -0.00652 -2.16079 D14 0.02208 0.00012 0.00000 -0.00484 -0.00484 0.01724 D15 2.03205 0.00008 0.00000 -0.00507 -0.00505 2.02700 D16 2.12456 -0.00004 0.00000 -0.00682 -0.00672 2.11784 D17 -1.98227 0.00004 0.00000 -0.00501 -0.00504 -1.98732 D18 0.02770 0.00000 0.00000 -0.00524 -0.00525 0.02245 D19 -2.13417 0.00018 0.00000 0.06968 0.06932 -2.06485 D20 0.13508 0.00020 0.00000 0.06890 0.06851 0.20359 D21 2.02337 0.00024 0.00000 0.06733 0.06712 2.09049 D22 -1.30970 0.00024 0.00000 0.10292 0.10349 -1.20621 D23 0.95956 0.00025 0.00000 0.10213 0.10267 1.06223 D24 2.84784 0.00029 0.00000 0.10056 0.10129 2.94913 D25 1.80492 0.00015 0.00000 0.05173 0.05159 1.85651 D26 -2.20901 0.00017 0.00000 0.05094 0.05078 -2.15823 D27 -0.32073 0.00021 0.00000 0.04937 0.04939 -0.27133 D28 -1.13139 0.00005 0.00000 0.00445 0.00407 -1.12731 D29 -3.11342 0.00017 0.00000 0.00553 0.00545 -3.10798 D30 0.60616 0.00011 0.00000 -0.00298 -0.00312 0.60303 D31 1.58452 -0.00001 0.00000 -0.01957 -0.01950 1.56502 D32 -0.39752 0.00011 0.00000 -0.01849 -0.01813 -0.41565 D33 -2.96112 0.00005 0.00000 -0.02699 -0.02670 -2.98782 D34 1.60400 0.00004 0.00000 0.01676 0.01608 1.62009 D35 -0.37803 0.00016 0.00000 0.01784 0.01746 -0.36058 D36 -2.94164 0.00010 0.00000 0.00933 0.00889 -2.93275 D37 0.77071 -0.00007 0.00000 0.04414 0.04356 0.81427 D38 -1.18558 -0.00017 0.00000 0.03930 0.03906 -1.14652 D39 2.49372 -0.00035 0.00000 0.03728 0.03697 2.53069 D40 1.63586 0.00018 0.00000 0.01045 0.01014 1.64601 D41 -0.32043 0.00007 0.00000 0.00561 0.00565 -0.31478 D42 -2.92431 -0.00011 0.00000 0.00358 0.00355 -2.92076 D43 -1.12457 0.00020 0.00000 0.00165 0.00138 -1.12318 D44 -3.08086 0.00009 0.00000 -0.00319 -0.00311 -3.08397 D45 0.59845 -0.00009 0.00000 -0.00521 -0.00521 0.59324 D46 -1.71528 0.00013 0.00000 0.01172 0.01198 -1.70329 D47 0.66648 -0.00022 0.00000 0.00422 0.00431 0.67079 D48 2.68880 -0.00037 0.00000 0.02395 0.02385 2.71264 D49 2.98915 0.00011 0.00000 0.01042 0.01018 2.99932 D50 -0.91228 -0.00024 0.00000 0.00292 0.00251 -0.90978 D51 1.11003 -0.00039 0.00000 0.02265 0.02204 1.13207 D52 0.48772 -0.00001 0.00000 0.03684 0.03713 0.52485 D53 2.86947 -0.00036 0.00000 0.02934 0.02947 2.89894 D54 -1.39139 -0.00051 0.00000 0.04907 0.04900 -1.34239 D55 3.08164 -0.00006 0.00000 0.00135 0.00128 3.08291 D56 -0.63229 0.00009 0.00000 0.01099 0.01098 -0.62131 D57 1.09229 0.00020 0.00000 0.00512 0.00535 1.09764 D58 0.79488 -0.00008 0.00000 -0.00579 -0.00579 0.78908 D59 -2.91905 0.00008 0.00000 0.00386 0.00391 -2.91514 D60 -1.19447 0.00018 0.00000 -0.00202 -0.00172 -1.19619 D61 0.32193 -0.00007 0.00000 -0.00826 -0.00804 0.31388 D62 2.89118 0.00009 0.00000 0.00139 0.00166 2.89284 D63 -1.66742 0.00019 0.00000 -0.00448 -0.00397 -1.67139 D64 0.48232 0.00006 0.00000 -0.00807 -0.00905 0.47326 D65 -1.64180 -0.00020 0.00000 0.02026 0.01983 -1.62198 D66 1.49817 -0.00029 0.00000 0.01614 0.01565 1.51382 D67 2.12035 0.00025 0.00000 -0.02099 -0.02148 2.09887 D68 -0.00377 -0.00001 0.00000 0.00734 0.00740 0.00363 D69 3.13620 -0.00010 0.00000 0.00321 0.00323 3.13943 D70 -1.02671 0.00052 0.00000 -0.02252 -0.02301 -1.04972 D71 3.13236 0.00027 0.00000 0.00581 0.00587 3.13822 D72 -0.01086 0.00017 0.00000 0.00169 0.00169 -0.00917 D73 -1.54653 -0.00005 0.00000 -0.01876 -0.01858 -1.56511 D74 1.59026 -0.00010 0.00000 -0.02051 -0.02034 1.56992 D75 3.14007 0.00009 0.00000 -0.00375 -0.00379 3.13628 D76 -0.00632 0.00005 0.00000 -0.00549 -0.00555 -0.01187 D77 0.00342 -0.00015 0.00000 -0.00237 -0.00240 0.00102 D78 3.14021 -0.00020 0.00000 -0.00411 -0.00416 3.13605 D79 1.50516 -0.00020 0.00000 0.02852 0.02840 1.53356 D80 -1.63122 -0.00001 0.00000 0.02871 0.02860 -1.60261 D81 0.01483 -0.00014 0.00000 -0.00048 -0.00046 0.01438 D82 -3.12155 0.00005 0.00000 -0.00030 -0.00025 -3.12180 D83 -3.12822 -0.00023 0.00000 -0.00418 -0.00421 -3.13243 D84 0.01859 -0.00004 0.00000 -0.00400 -0.00401 0.01458 D85 0.04445 -0.00024 0.00000 -0.00967 -0.00963 0.03482 D86 2.24137 -0.00029 0.00000 -0.01093 -0.01101 2.23035 D87 -2.04242 -0.00020 0.00000 -0.01023 -0.01029 -2.05271 D88 -2.14193 0.00000 0.00000 -0.00956 -0.00943 -2.15137 D89 0.05499 -0.00006 0.00000 -0.01082 -0.01082 0.04417 D90 2.05438 0.00003 0.00000 -0.01013 -0.01010 2.04429 D91 2.13442 -0.00001 0.00000 -0.00992 -0.00983 2.12459 D92 -1.95185 -0.00007 0.00000 -0.01118 -0.01121 -1.96306 D93 0.04755 0.00002 0.00000 -0.01049 -0.01049 0.03706 D94 0.00610 0.00006 0.00000 0.00203 0.00208 0.00817 D95 -3.13113 0.00010 0.00000 0.00362 0.00368 -3.12745 D96 -0.01251 0.00005 0.00000 -0.00103 -0.00107 -0.01359 D97 3.12432 -0.00013 0.00000 -0.00120 -0.00126 3.12306 Item Value Threshold Converged? Maximum Force 0.003103 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.209123 0.001800 NO RMS Displacement 0.048287 0.001200 NO Predicted change in Energy=-9.037183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957610 -1.367863 0.534326 2 6 0 -0.612522 -1.435357 0.186996 3 6 0 -1.023722 1.328297 0.779665 4 6 0 -2.269025 0.757903 1.018910 5 1 0 -2.720901 -1.549554 -0.218163 6 1 0 -2.252496 -1.641551 1.544095 7 1 0 -3.110285 1.013353 0.379071 8 1 0 -2.542368 0.498218 2.038367 9 6 0 2.469183 -0.266603 -2.411547 10 1 0 2.650448 -1.287168 -2.716912 11 6 0 1.677154 0.664208 -2.955393 12 1 0 1.031798 0.612260 -3.824659 13 1 0 -0.859025 1.769749 -0.204628 14 1 0 -0.369806 -1.361977 -0.874953 15 6 0 0.105172 0.988951 1.522309 16 1 0 1.067830 1.421405 1.261678 17 1 0 -0.014027 0.771582 2.580560 18 6 0 0.398964 -1.129530 1.098413 19 1 0 1.440862 -1.160778 0.789976 20 1 0 0.244662 -1.383489 2.144113 21 6 0 3.142769 0.333506 -1.225447 22 6 0 1.794429 1.904396 -2.136068 23 8 0 2.702805 1.649288 -1.109947 24 8 0 3.923874 -0.154621 -0.456847 25 8 0 1.243612 2.960543 -2.263404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390848 0.000000 3 C 2.863847 2.856244 0.000000 4 C 2.202426 2.871668 1.390457 0.000000 5 H 1.087136 2.149991 3.486848 2.656859 0.000000 6 H 1.086967 2.138633 3.303670 2.456312 1.825766 7 H 2.650085 3.503127 2.147885 1.087367 2.660226 8 H 2.467050 3.300090 2.140011 1.086942 3.052404 9 C 5.430234 4.197060 4.992788 5.938709 5.778743 10 H 5.640148 4.370539 5.706684 6.506912 5.929924 11 C 5.433135 4.418755 4.656866 5.601446 5.633477 12 H 5.644307 4.794778 5.092904 5.863174 5.635868 13 H 3.405518 3.238339 1.091255 2.123436 3.805856 14 H 2.123022 1.091801 3.225359 3.418719 2.448307 15 C 3.284167 2.859268 1.393226 2.437952 4.178509 16 H 4.178797 3.484194 2.148393 3.410832 5.036964 17 H 3.541442 3.310275 2.138373 2.742983 4.532956 18 C 2.434838 1.395462 2.857717 3.269080 3.412235 19 H 3.414360 2.157629 3.502824 4.182943 4.299740 20 H 2.727941 2.137232 3.290030 3.488590 3.795061 21 C 5.657325 4.384755 4.729665 5.874076 6.240446 22 C 5.649467 4.726943 4.095774 5.270674 5.999695 23 O 5.790190 4.710465 4.190545 5.481396 6.359596 24 O 6.086562 4.757489 5.310999 6.431373 6.793810 25 O 6.067142 5.364106 4.131017 5.288084 6.343607 6 7 8 9 10 6 H 0.000000 7 H 3.023508 0.000000 8 H 2.215161 1.827883 0.000000 9 C 6.311247 6.368383 6.745541 0.000000 10 H 6.505431 6.932788 7.263995 1.080581 0.000000 11 C 6.403442 5.844666 6.539843 1.337718 2.193636 12 H 6.685041 5.915156 6.867513 2.198947 2.730377 13 H 4.078819 2.445611 3.079198 4.482654 5.288924 14 H 3.078064 3.837315 4.082619 3.408933 3.538411 15 C 3.532508 3.412734 2.741642 4.758170 5.443358 16 H 4.526148 4.289772 3.806448 4.278521 5.066579 17 H 3.450827 3.806812 2.600232 5.671445 6.277029 18 C 2.736976 4.174233 3.490631 4.165365 4.432916 19 H 3.800096 5.060496 4.491866 3.479475 3.711784 20 H 2.581165 4.485074 3.364452 5.191335 5.424634 21 C 6.378095 6.491329 6.557468 1.490195 2.256863 22 C 6.518815 5.583557 6.181509 2.290070 3.355030 23 O 6.513721 6.034368 6.224843 2.327957 3.347813 24 O 6.660501 7.179297 6.961650 2.439163 2.830578 25 O 6.920917 5.452581 6.237140 3.455206 4.497544 11 12 13 14 15 11 C 0.000000 12 H 1.083885 0.000000 13 H 3.901427 4.244952 0.000000 14 H 3.552985 3.816133 3.239811 0.000000 15 C 4.756721 5.439724 2.126413 3.391066 0.000000 16 H 4.327622 5.150421 2.446255 3.791991 1.087039 17 H 5.789507 6.491992 3.076952 4.076667 1.086900 18 C 4.613524 5.260318 3.418518 2.130542 2.180358 19 H 4.173032 4.960429 3.855737 2.467992 2.634713 20 H 5.678913 6.342620 4.083824 3.081037 2.456536 21 C 2.291310 3.360030 4.372553 3.916081 4.148104 22 C 1.491011 2.258885 3.284724 4.116250 4.132233 23 O 2.329810 3.352217 3.677056 4.308582 3.756662 24 O 3.458463 4.504927 5.161679 4.479756 4.450539 25 O 2.437204 2.827864 3.174528 4.818204 4.417561 16 17 18 19 20 16 H 0.000000 17 H 1.825413 0.000000 18 C 2.642216 2.445720 0.000000 19 H 2.651287 3.009469 1.087042 0.000000 20 H 3.053477 2.213986 1.087103 1.820489 0.000000 21 C 3.416824 4.964167 3.881915 3.031717 4.764560 22 C 3.507978 5.176907 4.649075 4.252298 5.615328 23 O 2.889581 4.665981 4.231591 3.619210 5.082234 24 O 3.687028 5.058730 3.974201 2.955042 4.670301 25 O 3.850461 5.462343 5.361337 5.132965 6.268550 21 22 23 24 25 21 C 0.000000 22 C 2.261624 0.000000 23 O 1.392189 1.393970 0.000000 24 O 1.199642 3.404977 2.274123 0.000000 25 O 3.403744 1.197941 2.275764 4.489065 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.246191 -0.539223 -1.177512 2 6 0 -2.003989 -1.120051 -0.945065 3 6 0 -1.975634 1.222383 0.689049 4 6 0 -3.236550 1.252133 0.103748 5 1 0 -3.475472 -0.124619 -2.155979 6 1 0 -4.111230 -0.919277 -0.640146 7 1 0 -3.482134 2.037869 -0.606656 8 1 0 -4.086470 0.871110 0.664017 9 6 0 2.176380 -0.827610 -1.178098 10 1 0 2.237494 -1.681677 -1.837258 11 6 0 2.083533 0.475101 -1.467601 12 1 0 2.044975 0.977200 -2.427401 13 1 0 -1.186328 1.796336 0.200776 14 1 0 -1.200761 -0.869200 -1.640714 15 6 0 -1.580488 0.203825 1.553617 16 1 0 -0.565609 0.195206 1.942974 17 1 0 -2.319534 -0.224061 2.225985 18 6 0 -1.636160 -1.590492 0.316165 19 1 0 -0.646752 -2.011550 0.475674 20 1 0 -2.405058 -2.029281 0.947078 21 6 0 2.196237 -0.972532 0.304900 22 6 0 2.026284 1.229352 -0.182711 23 8 0 2.109441 0.303112 0.855708 24 8 0 2.264652 -1.962342 0.979240 25 8 0 1.922951 2.407308 0.009137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0833494 0.4677635 0.4134315 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 751.3910476712 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007124 -0.002673 0.000475 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834260796 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001227619 -0.001823541 0.000321688 2 6 0.000128858 0.000227934 -0.000388178 3 6 -0.001270413 0.000842636 -0.001984636 4 6 -0.001303302 0.001629802 0.000040487 5 1 0.000051297 0.000218905 -0.000152660 6 1 0.000123302 0.000034650 -0.000156758 7 1 0.000042888 -0.000123003 0.000178905 8 1 0.000085664 -0.000180680 -0.000093972 9 6 -0.000697539 0.002181678 -0.001383046 10 1 0.000033512 -0.001112493 -0.000375068 11 6 0.000689190 -0.000836750 0.000694898 12 1 0.000795675 -0.000449390 0.000989397 13 1 -0.000001328 0.000213365 -0.000032803 14 1 0.000242877 -0.000290351 0.000036279 15 6 0.002282401 -0.000860694 0.002135767 16 1 -0.000033518 -0.000086419 -0.000061552 17 1 0.000078740 -0.000151697 0.000050183 18 6 0.000901054 0.000199957 0.000577735 19 1 0.000097863 0.000262502 -0.000254914 20 1 -0.000013518 0.000018940 -0.000055933 21 6 0.001476509 -0.001075114 0.002257461 22 6 -0.000705357 0.000694175 -0.000556458 23 8 -0.000241700 0.000229653 -0.000104394 24 8 -0.001540633 0.000398463 -0.001682447 25 8 0.000005096 -0.000162530 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282401 RMS 0.000858757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141476 RMS 0.000413116 Search for a saddle point. Step number 144 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 134 135 136 137 138 139 140 141 142 143 144 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01366 -0.00642 0.00046 0.00221 0.00690 Eigenvalues --- 0.00856 0.00993 0.01331 0.01426 0.01651 Eigenvalues --- 0.01874 0.02534 0.02743 0.03128 0.03347 Eigenvalues --- 0.03975 0.04074 0.04193 0.04490 0.04544 Eigenvalues --- 0.05084 0.05162 0.05312 0.05447 0.05669 Eigenvalues --- 0.05745 0.05994 0.06202 0.06564 0.06852 Eigenvalues --- 0.07068 0.07169 0.07684 0.09401 0.10028 Eigenvalues --- 0.10280 0.10646 0.10837 0.13691 0.14123 Eigenvalues --- 0.15859 0.17047 0.17929 0.19241 0.22066 Eigenvalues --- 0.24037 0.27527 0.28096 0.28174 0.28262 Eigenvalues --- 0.28583 0.28905 0.29085 0.29243 0.29369 Eigenvalues --- 0.29371 0.29401 0.29950 0.31688 0.32360 Eigenvalues --- 0.33009 0.36792 0.38406 0.42480 0.43517 Eigenvalues --- 0.44102 0.72901 0.80732 4.47647 Eigenvectors required to have negative eigenvalues: R2 R21 D50 D51 D33 1 0.33961 -0.27060 0.22336 0.20615 0.18764 D49 D39 D59 R9 R5 1 0.18001 -0.17326 -0.17218 0.16920 0.16750 RFO step: Lambda0=1.304796972D-05 Lambda=-6.44837714D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.05990967 RMS(Int)= 0.00152984 Iteration 2 RMS(Cart)= 0.00172295 RMS(Int)= 0.00078676 Iteration 3 RMS(Cart)= 0.00000416 RMS(Int)= 0.00078675 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62832 0.00124 0.00000 -0.00301 -0.00289 2.62543 R2 4.16198 0.00127 0.00000 0.02910 0.02973 4.19172 R3 2.05439 0.00004 0.00000 -0.00008 -0.00008 2.05431 R4 2.05407 -0.00019 0.00000 -0.00197 -0.00197 2.05210 R5 7.93129 0.00003 0.00000 -0.19335 -0.19257 7.73872 R6 2.06321 0.00000 0.00000 -0.00081 -0.00081 2.06239 R7 2.63704 0.00113 0.00000 0.02194 0.02235 2.65939 R8 2.62758 0.00084 0.00000 -0.00280 -0.00264 2.62495 R9 8.80020 -0.00005 0.00000 0.16264 0.16154 8.96174 R10 2.06217 0.00012 0.00000 0.00069 0.00069 2.06286 R11 2.63282 0.00314 0.00000 0.03883 0.03841 2.67123 R12 2.05483 -0.00017 0.00000 -0.00153 -0.00153 2.05330 R13 2.05402 -0.00007 0.00000 -0.00132 -0.00132 2.05270 R14 2.04200 0.00116 0.00000 0.00862 0.00862 2.05062 R15 2.52792 -0.00164 0.00000 -0.00324 -0.00333 2.52459 R16 2.81606 0.00003 0.00000 0.00349 0.00333 2.81939 R17 2.04825 -0.00125 0.00000 -0.00786 -0.00786 2.04039 R18 2.81760 0.00000 0.00000 0.00090 0.00087 2.81847 R19 2.05421 -0.00005 0.00000 -0.00035 -0.00035 2.05385 R20 2.05394 0.00007 0.00000 0.00128 0.00128 2.05522 R21 4.12028 -0.00003 0.00000 -0.06477 -0.06479 4.05549 R22 2.05421 0.00016 0.00000 0.00084 0.00084 2.05505 R23 2.05433 -0.00006 0.00000 0.00036 0.00036 2.05469 R24 2.63086 0.00044 0.00000 0.00679 0.00700 2.63786 R25 2.26699 -0.00224 0.00000 -0.01062 -0.01062 2.25637 R26 2.63422 0.00012 0.00000 0.00125 0.00153 2.63575 R27 2.26378 -0.00015 0.00000 -0.00216 -0.00216 2.26162 A1 1.81165 -0.00011 0.00000 -0.00684 -0.00665 1.80499 A2 2.09214 0.00001 0.00000 0.00561 0.00515 2.09729 A3 2.07389 -0.00002 0.00000 0.00412 0.00440 2.07829 A4 1.78680 -0.00012 0.00000 -0.00613 -0.00574 1.78106 A5 1.57107 0.00016 0.00000 -0.00617 -0.00664 1.56443 A6 1.99375 0.00006 0.00000 0.00009 0.00005 1.99380 A7 2.58906 -0.00005 0.00000 0.00030 -0.00481 2.58424 A8 2.04275 -0.00005 0.00000 0.00311 0.00536 2.04811 A9 2.12616 0.00025 0.00000 -0.00342 -0.00466 2.12150 A10 0.66947 -0.00001 0.00000 -0.06468 -0.06405 0.60542 A11 1.38079 -0.00019 0.00000 0.05557 0.05733 1.43812 A12 2.04812 -0.00020 0.00000 -0.00414 -0.00464 2.04348 A13 2.21297 0.00016 0.00000 -0.06397 -0.06376 2.14921 A14 2.04465 -0.00003 0.00000 -0.00227 -0.00135 2.04330 A15 2.13418 0.00005 0.00000 -0.00626 -0.00638 2.12780 A16 0.71776 0.00019 0.00000 0.00394 0.00539 0.72314 A17 1.49357 -0.00026 0.00000 0.03211 0.03149 1.52507 A18 2.04545 -0.00001 0.00000 0.00346 0.00249 2.04795 A19 1.80436 -0.00014 0.00000 -0.00522 -0.00488 1.79949 A20 1.77897 0.00008 0.00000 -0.00181 -0.00191 1.77706 A21 1.58212 -0.00009 0.00000 -0.00541 -0.00558 1.57654 A22 2.08896 0.00011 0.00000 -0.00112 -0.00086 2.08810 A23 2.07672 0.00001 0.00000 0.00827 0.00786 2.08457 A24 1.99705 -0.00004 0.00000 -0.00053 -0.00053 1.99652 A25 1.60593 0.00007 0.00000 -0.01819 -0.01804 1.58789 A26 1.58154 0.00005 0.00000 0.01909 0.01988 1.60142 A27 1.52202 -0.00039 0.00000 0.00445 0.00367 1.52569 A28 2.26738 -0.00003 0.00000 -0.00193 -0.00249 2.26489 A29 2.12874 -0.00009 0.00000 0.00331 0.00350 2.13224 A30 1.88704 0.00012 0.00000 -0.00140 -0.00104 1.88601 A31 1.68761 0.00033 0.00000 -0.02034 -0.02074 1.66686 A32 1.88047 0.00012 0.00000 -0.03593 -0.03661 1.84386 A33 1.03127 -0.00032 0.00000 0.01610 0.01684 1.04810 A34 2.27212 -0.00047 0.00000 -0.00116 -0.00270 2.26941 A35 1.88472 0.00055 0.00000 0.00474 0.00464 1.88936 A36 2.12633 -0.00008 0.00000 -0.00390 -0.00399 2.12234 A37 2.08617 -0.00008 0.00000 -0.00407 -0.00401 2.08216 A38 2.07013 0.00020 0.00000 -0.00477 -0.00506 2.06506 A39 1.81543 -0.00021 0.00000 0.00808 0.00777 1.82320 A40 1.99339 -0.00003 0.00000 -0.00569 -0.00583 1.98756 A41 1.79322 -0.00003 0.00000 -0.00178 -0.00159 1.79163 A42 1.58055 0.00010 0.00000 0.02113 0.02123 1.60178 A43 1.81548 0.00025 0.00000 0.01034 0.01127 1.82675 A44 2.09800 -0.00003 0.00000 -0.00703 -0.00740 2.09060 A45 2.06482 -0.00006 0.00000 -0.00630 -0.00656 2.05826 A46 1.78467 -0.00019 0.00000 0.00187 0.00204 1.78671 A47 1.59164 -0.00010 0.00000 0.01886 0.01805 1.60969 A48 1.98478 0.00010 0.00000 -0.00319 -0.00324 1.98154 A49 1.87947 -0.00016 0.00000 -0.00146 -0.00177 1.87769 A50 2.26582 -0.00057 0.00000 -0.00653 -0.00638 2.25944 A51 2.13788 0.00073 0.00000 0.00795 0.00810 2.14598 A52 1.87920 -0.00031 0.00000 -0.00246 -0.00259 1.87661 A53 2.26367 0.00010 0.00000 -0.00127 -0.00121 2.26245 A54 2.14031 0.00021 0.00000 0.00376 0.00382 2.14413 A55 1.89423 -0.00019 0.00000 0.00044 0.00058 1.89482 D1 -1.09875 0.00014 0.00000 -0.13813 -0.13742 -1.23616 D2 -1.65428 0.00018 0.00000 0.01817 0.01624 -1.63804 D3 1.09427 0.00014 0.00000 0.00468 0.00428 1.09855 D4 0.87875 -0.00010 0.00000 -0.14798 -0.14691 0.73184 D5 0.32322 -0.00005 0.00000 0.00832 0.00675 0.32997 D6 3.07177 -0.00009 0.00000 -0.00517 -0.00521 3.06656 D7 -2.80545 0.00002 0.00000 -0.12811 -0.12702 -2.93246 D8 2.92220 0.00006 0.00000 0.02819 0.02664 2.94884 D9 -0.61243 0.00003 0.00000 0.01470 0.01468 -0.59775 D10 0.02744 -0.00007 0.00000 -0.01255 -0.01322 0.01422 D11 2.20547 0.00003 0.00000 -0.01679 -0.01705 2.18842 D12 -2.06795 -0.00002 0.00000 -0.01884 -0.01912 -2.08707 D13 -2.16079 0.00003 0.00000 -0.01301 -0.01348 -2.17427 D14 0.01724 0.00013 0.00000 -0.01724 -0.01730 -0.00007 D15 2.02700 0.00008 0.00000 -0.01929 -0.01937 2.00763 D16 2.11784 -0.00006 0.00000 -0.01098 -0.01140 2.10644 D17 -1.98732 0.00004 0.00000 -0.01522 -0.01522 -2.00254 D18 0.02245 -0.00002 0.00000 -0.01726 -0.01729 0.00516 D19 -2.06485 0.00017 0.00000 0.12462 0.12549 -1.93936 D20 0.20359 0.00015 0.00000 0.12294 0.12313 0.32672 D21 2.09049 0.00027 0.00000 0.12061 0.12127 2.21176 D22 -1.20621 0.00013 0.00000 -0.07421 -0.07649 -1.28270 D23 1.06223 0.00011 0.00000 -0.07589 -0.07884 0.98339 D24 2.94913 0.00023 0.00000 -0.07823 -0.08070 2.86843 D25 1.85651 0.00005 0.00000 0.01487 0.01551 1.87203 D26 -2.15823 0.00002 0.00000 0.01319 0.01316 -2.14507 D27 -0.27133 0.00014 0.00000 0.01085 0.01130 -0.26004 D28 -1.12731 0.00004 0.00000 0.00046 0.00086 -1.12645 D29 -3.10798 0.00011 0.00000 -0.00590 -0.00616 -3.11414 D30 0.60303 0.00005 0.00000 0.02674 0.02659 0.62963 D31 1.56502 -0.00002 0.00000 0.05524 0.05454 1.61955 D32 -0.41565 0.00005 0.00000 0.04887 0.04752 -0.36813 D33 -2.98782 -0.00001 0.00000 0.08151 0.08027 -2.90755 D34 1.62009 0.00003 0.00000 -0.01153 -0.00893 1.61116 D35 -0.36058 0.00010 0.00000 -0.01789 -0.01595 -0.37653 D36 -2.93275 0.00004 0.00000 0.01475 0.01680 -2.91594 D37 0.81427 -0.00005 0.00000 -0.00487 -0.00441 0.80986 D38 -1.14652 -0.00010 0.00000 0.00167 0.00186 -1.14466 D39 2.53069 -0.00024 0.00000 -0.01175 -0.01147 2.51922 D40 1.64601 0.00017 0.00000 -0.00198 -0.00205 1.64396 D41 -0.31478 0.00012 0.00000 0.00456 0.00423 -0.31056 D42 -2.92076 -0.00002 0.00000 -0.00885 -0.00911 -2.92986 D43 -1.12318 0.00015 0.00000 0.01267 0.01288 -1.11030 D44 -3.08397 0.00011 0.00000 0.01921 0.01916 -3.06482 D45 0.59324 -0.00004 0.00000 0.00579 0.00582 0.59906 D46 -1.70329 0.00008 0.00000 0.00292 0.00309 -1.70021 D47 0.67079 -0.00021 0.00000 -0.02826 -0.02762 0.64317 D48 2.71264 -0.00038 0.00000 -0.01365 -0.01316 2.69948 D49 2.99932 0.00018 0.00000 -0.06895 -0.06888 2.93044 D50 -0.90978 -0.00011 0.00000 -0.10013 -0.09959 -1.00936 D51 1.13207 -0.00028 0.00000 -0.08552 -0.08512 1.04695 D52 0.52485 0.00000 0.00000 -0.00771 -0.00810 0.51675 D53 2.89894 -0.00029 0.00000 -0.03889 -0.03881 2.86013 D54 -1.34239 -0.00047 0.00000 -0.02428 -0.02435 -1.36674 D55 3.08291 -0.00005 0.00000 0.00919 0.00913 3.09204 D56 -0.62131 0.00012 0.00000 -0.02056 -0.02049 -0.64181 D57 1.09764 0.00018 0.00000 0.00768 0.00759 1.10523 D58 0.78908 -0.00007 0.00000 0.06823 0.06822 0.85731 D59 -2.91514 0.00010 0.00000 0.03848 0.03860 -2.87654 D60 -1.19619 0.00016 0.00000 0.06672 0.06668 -1.12951 D61 0.31388 -0.00006 0.00000 0.02499 0.02487 0.33876 D62 2.89284 0.00011 0.00000 -0.00476 -0.00475 2.88809 D63 -1.67139 0.00017 0.00000 0.02348 0.02333 -1.64806 D64 0.47326 0.00002 0.00000 -0.00790 -0.00909 0.46417 D65 -1.62198 -0.00021 0.00000 0.06614 0.06558 -1.55639 D66 1.51382 -0.00024 0.00000 0.00253 0.00179 1.51561 D67 2.09887 0.00016 0.00000 -0.01574 -0.01615 2.08272 D68 0.00363 -0.00007 0.00000 0.05831 0.05853 0.06216 D69 3.13943 -0.00011 0.00000 -0.00531 -0.00526 3.13417 D70 -1.04972 0.00041 0.00000 -0.01884 -0.01943 -1.06915 D71 3.13822 0.00018 0.00000 0.05520 0.05525 -3.08972 D72 -0.00917 0.00015 0.00000 -0.00841 -0.00854 -0.01771 D73 -1.56511 -0.00006 0.00000 -0.01684 -0.01723 -1.58234 D74 1.56992 -0.00005 0.00000 -0.02270 -0.02304 1.54688 D75 3.13628 0.00009 0.00000 0.00198 0.00194 3.13822 D76 -0.01187 0.00010 0.00000 -0.00389 -0.00386 -0.01573 D77 0.00102 -0.00014 0.00000 0.00481 0.00495 0.00597 D78 3.13605 -0.00013 0.00000 -0.00106 -0.00086 3.13519 D79 1.53356 -0.00017 0.00000 -0.01267 -0.01254 1.52103 D80 -1.60261 -0.00003 0.00000 -0.01694 -0.01681 -1.61943 D81 0.01438 -0.00011 0.00000 0.00931 0.00937 0.02374 D82 -3.12180 0.00003 0.00000 0.00504 0.00509 -3.11671 D83 -3.13243 -0.00015 0.00000 -0.04788 -0.04797 3.10279 D84 0.01458 -0.00001 0.00000 -0.05215 -0.05225 -0.03767 D85 0.03482 -0.00022 0.00000 -0.01249 -0.01248 0.02234 D86 2.23035 -0.00022 0.00000 -0.01489 -0.01475 2.21560 D87 -2.05271 -0.00016 0.00000 -0.01326 -0.01325 -2.06596 D88 -2.15137 -0.00002 0.00000 -0.01073 -0.01074 -2.16211 D89 0.04417 -0.00003 0.00000 -0.01314 -0.01302 0.03115 D90 2.04429 0.00003 0.00000 -0.01151 -0.01151 2.03278 D91 2.12459 -0.00001 0.00000 -0.01003 -0.01000 2.11459 D92 -1.96306 -0.00002 0.00000 -0.01243 -0.01227 -1.97534 D93 0.03706 0.00004 0.00000 -0.01080 -0.01077 0.02629 D94 0.00817 0.00007 0.00000 0.00119 0.00108 0.00925 D95 -3.12745 0.00006 0.00000 0.00659 0.00648 -3.12096 D96 -0.01359 0.00003 0.00000 -0.00611 -0.00606 -0.01964 D97 3.12306 -0.00010 0.00000 -0.00223 -0.00215 3.12091 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.301575 0.001800 NO RMS Displacement 0.060257 0.001200 NO Predicted change in Energy=-1.180912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908984 -1.364862 0.476182 2 6 0 -0.555170 -1.381478 0.164542 3 6 0 -1.043680 1.348427 0.845028 4 6 0 -2.286242 0.752451 1.019230 5 1 0 -2.650415 -1.535516 -0.300303 6 1 0 -2.225658 -1.668796 1.469448 7 1 0 -3.104340 1.010826 0.352471 8 1 0 -2.597614 0.448255 2.014436 9 6 0 2.428208 -0.305426 -2.426183 10 1 0 2.577686 -1.341099 -2.713532 11 6 0 1.660258 0.634174 -2.984912 12 1 0 0.975074 0.566938 -3.816663 13 1 0 -0.850165 1.820868 -0.119848 14 1 0 -0.280351 -1.251929 -0.883686 15 6 0 0.076951 0.981559 1.624598 16 1 0 1.040110 1.442241 1.421264 17 1 0 -0.081361 0.736300 2.672266 18 6 0 0.425734 -1.076559 1.126478 19 1 0 1.476065 -1.073290 0.844654 20 1 0 0.252012 -1.397941 2.150560 21 6 0 3.129552 0.304229 -1.258976 22 6 0 1.807487 1.889524 -2.193139 23 8 0 2.721195 1.636103 -1.170238 24 8 0 3.897858 -0.192101 -0.491480 25 8 0 1.277565 2.952274 -2.341686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 C 2.871713 2.855536 0.000000 4 C 2.218161 2.877630 1.389062 0.000000 5 H 1.087093 2.151711 3.494354 2.666193 0.000000 6 H 1.085926 2.139126 3.300092 2.463494 1.824884 7 H 2.662344 3.500958 2.145438 1.086559 2.667587 8 H 2.475446 3.307810 2.143020 1.086242 3.048959 9 C 5.325162 4.095154 5.048768 5.934308 5.641356 10 H 5.505002 4.254378 5.745538 6.478755 5.761468 11 C 5.358619 4.346267 4.742350 5.623345 5.522371 12 H 5.520702 4.689133 5.139792 5.835791 5.470765 13 H 3.409577 3.228454 1.091620 2.121634 3.812975 14 H 2.124720 1.091371 3.214495 3.415000 2.457226 15 C 3.281537 2.848733 1.413554 2.450232 4.180841 16 H 4.179732 3.478168 2.164031 3.420827 5.044879 17 H 3.546529 3.316346 2.153963 2.755773 4.538430 18 C 2.440678 1.407291 2.849377 3.272856 3.421847 19 H 3.417504 2.164127 3.494829 4.185541 4.307251 20 H 2.733960 2.143847 3.305415 3.513804 3.801281 21 C 5.584217 4.294786 4.788847 5.892534 6.140988 22 C 5.615020 4.673356 4.201476 5.326431 5.931831 23 O 5.758041 4.649946 4.279993 5.536157 6.298424 24 O 6.002594 4.655581 5.345865 6.435643 6.687390 25 O 6.060703 5.331182 4.256249 5.369888 6.303692 6 7 8 9 10 6 H 0.000000 7 H 3.033166 0.000000 8 H 2.217492 1.826303 0.000000 9 C 6.220385 6.329496 6.748779 0.000000 10 H 6.377838 6.871488 7.234584 1.085142 0.000000 11 C 6.343921 5.829356 6.569439 1.335954 2.194772 12 H 6.571617 5.849815 6.839583 2.192271 2.725045 13 H 4.073769 2.441425 3.081041 4.537404 5.336235 14 H 3.081434 3.824011 4.081599 3.257523 3.394800 15 C 3.514322 3.426335 2.754938 4.857321 5.519764 16 H 4.510666 4.301732 3.817447 4.447922 5.216097 17 H 3.439370 3.820368 2.616723 5.777310 6.355544 18 C 2.738294 4.173450 3.500594 4.150415 4.409825 19 H 3.801019 5.056272 4.503149 3.492072 3.734432 20 H 2.583819 4.505594 3.398137 5.184207 5.391789 21 C 6.325772 6.477457 6.598212 1.491957 2.264375 22 C 6.507107 5.601632 6.259861 2.292904 3.361687 23 O 6.508583 6.053633 6.312120 2.330831 3.356499 24 O 6.597219 7.154723 6.991482 2.432240 2.828527 25 O 6.939135 5.498071 6.345307 3.455969 4.501293 11 12 13 14 15 11 C 0.000000 12 H 1.079726 0.000000 13 H 3.989870 4.309325 0.000000 14 H 3.426150 3.672428 3.217176 0.000000 15 C 4.886217 5.530448 2.146409 3.377517 0.000000 16 H 4.522383 5.310957 2.468102 3.783513 1.086852 17 H 5.920079 6.576544 3.092450 4.078903 1.087577 18 C 4.621059 5.238081 3.402400 2.137772 2.146071 19 H 4.197016 4.966812 3.836373 2.470641 2.605424 20 H 5.699625 6.323869 4.090266 3.084052 2.443216 21 C 2.290534 3.354483 4.408623 3.766950 4.253487 22 C 1.491470 2.253437 3.371404 3.992801 4.288854 23 O 2.328624 3.345986 3.727207 4.175179 3.902764 24 O 3.450621 4.491731 5.170481 4.328336 4.522675 25 O 2.435935 2.820795 3.277786 4.714678 4.588747 16 17 18 19 20 16 H 0.000000 17 H 1.822376 0.000000 18 C 2.609350 2.435787 0.000000 19 H 2.617332 3.006718 1.087488 0.000000 20 H 3.036380 2.222228 1.087295 1.819092 0.000000 21 C 3.583927 5.094243 3.861036 3.009458 4.775203 22 C 3.721940 5.345076 4.661195 4.256324 5.665214 23 O 3.095079 4.840331 4.231144 3.598743 5.131276 24 O 3.807412 5.167726 3.931373 2.902900 4.661182 25 O 4.061574 5.647737 5.383797 5.137833 6.336908 21 22 23 24 25 21 C 0.000000 22 C 2.265762 0.000000 23 O 1.395893 1.394780 0.000000 24 O 1.194021 3.405650 2.277625 0.000000 25 O 3.407970 1.196796 2.277864 4.491803 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.156540 -0.530255 -1.263841 2 6 0 -1.920179 -1.084722 -0.956948 3 6 0 -2.048700 1.217825 0.727048 4 6 0 -3.263705 1.250332 0.054590 5 1 0 -3.332444 -0.096871 -2.245171 6 1 0 -4.046783 -0.928723 -0.786425 7 1 0 -3.461318 2.044713 -0.659916 8 1 0 -4.150966 0.848597 0.535524 9 6 0 2.160200 -0.817378 -1.179041 10 1 0 2.197602 -1.665553 -1.854861 11 6 0 2.100867 0.489422 -1.450201 12 1 0 2.025223 0.999023 -2.399090 13 1 0 -1.231492 1.805896 0.305173 14 1 0 -1.072410 -0.795809 -1.580573 15 6 0 -1.704288 0.158369 1.597145 16 1 0 -0.723586 0.152260 2.065583 17 1 0 -2.487736 -0.281252 2.210143 18 6 0 -1.631250 -1.572839 0.330969 19 1 0 -0.645238 -1.977726 0.546553 20 1 0 -2.431229 -2.061740 0.881622 21 6 0 2.184133 -0.981479 0.303670 22 6 0 2.058451 1.233166 -0.158097 23 8 0 2.127765 0.293132 0.869980 24 8 0 2.228655 -1.980635 0.955891 25 8 0 1.979385 2.410321 0.042840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0737095 0.4647580 0.4128995 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 749.9104195206 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.16D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006203 0.006822 0.000319 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834167044 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003139272 -0.005382852 -0.002442453 2 6 -0.000405939 0.000992203 0.004218750 3 6 0.003845437 -0.003610420 0.005197195 4 6 0.001635379 0.007038624 0.000394086 5 1 0.000207267 0.000467357 -0.000395408 6 1 0.000174577 0.000179662 0.000592962 7 1 -0.000397377 -0.000053813 -0.000316974 8 1 0.000554365 -0.000879640 0.000230282 9 6 0.001350760 -0.000270998 -0.002017588 10 1 -0.000472488 0.001839100 0.001002060 11 6 -0.002181449 -0.000533348 0.003697566 12 1 0.000438165 -0.000076387 -0.002753956 13 1 0.000650504 0.000264433 0.000660938 14 1 -0.000199196 -0.000576505 -0.000150507 15 6 -0.005660804 -0.002606023 -0.005436936 16 1 -0.000032225 0.000464219 -0.000575212 17 1 -0.000452676 0.000522991 -0.000280978 18 6 -0.002695824 0.003632392 -0.001377391 19 1 -0.000160197 -0.000076843 -0.000177724 20 1 -0.000032920 -0.000364895 -0.000114037 21 6 -0.005152718 0.002139024 -0.005198131 22 6 0.001635696 -0.002092816 -0.000581960 23 8 0.000315509 -0.000581230 0.000442489 24 8 0.004577900 -0.001834945 0.004975797 25 8 -0.000681018 0.001400708 0.000407132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007038624 RMS 0.002370638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008124346 RMS 0.001067459 Search for a saddle point. Step number 145 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 144 145 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02206 -0.00126 0.00025 0.00276 0.00657 Eigenvalues --- 0.00824 0.01253 0.01371 0.01452 0.01596 Eigenvalues --- 0.01847 0.02518 0.02725 0.03043 0.03341 Eigenvalues --- 0.03968 0.04071 0.04214 0.04488 0.04513 Eigenvalues --- 0.05061 0.05152 0.05285 0.05465 0.05653 Eigenvalues --- 0.05699 0.05971 0.06137 0.06529 0.06855 Eigenvalues --- 0.07088 0.07143 0.07570 0.09406 0.09996 Eigenvalues --- 0.10238 0.10639 0.10819 0.13744 0.14049 Eigenvalues --- 0.15818 0.17113 0.17721 0.19057 0.22054 Eigenvalues --- 0.24041 0.27448 0.28091 0.28174 0.28262 Eigenvalues --- 0.28583 0.28902 0.29086 0.29246 0.29368 Eigenvalues --- 0.29371 0.29394 0.29927 0.31663 0.32582 Eigenvalues --- 0.32938 0.36937 0.38407 0.42481 0.43611 Eigenvalues --- 0.44223 0.73112 0.80725 4.47803 Eigenvectors required to have negative eigenvalues: R2 R9 R21 D33 D39 1 0.44226 0.31647 -0.29593 0.19731 -0.18651 D45 D20 D21 D4 D59 1 -0.15976 0.15178 0.15031 -0.14584 -0.14480 RFO step: Lambda0=6.071770275D-04 Lambda=-1.33492315D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03997673 RMS(Int)= 0.00476668 Iteration 2 RMS(Cart)= 0.00801311 RMS(Int)= 0.00018279 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00018264 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00328 0.00000 -0.00139 -0.00131 2.62412 R2 4.19172 0.00377 0.00000 0.02151 0.02156 4.21328 R3 2.05431 0.00007 0.00000 -0.00005 -0.00005 2.05425 R4 2.05210 0.00044 0.00000 -0.00001 -0.00001 2.05210 R5 7.73872 0.00027 0.00000 -0.11301 -0.11289 7.62583 R6 2.06239 0.00003 0.00000 0.00008 0.00008 2.06247 R7 2.65939 -0.00348 0.00000 -0.00317 -0.00312 2.65627 R8 2.62495 -0.00317 0.00000 -0.00028 -0.00033 2.62462 R9 8.96174 -0.00043 0.00000 -0.26762 -0.26778 8.69396 R10 2.06286 -0.00035 0.00000 -0.00055 -0.00055 2.06231 R11 2.67123 -0.00812 0.00000 -0.00462 -0.00465 2.66658 R12 2.05330 0.00048 0.00000 0.00008 0.00008 2.05337 R13 2.05270 0.00030 0.00000 -0.00012 -0.00012 2.05258 R14 2.05062 -0.00208 0.00000 -0.00121 -0.00121 2.04941 R15 2.52459 -0.00033 0.00000 0.00044 0.00059 2.52518 R16 2.81939 -0.00001 0.00000 -0.00018 -0.00019 2.81920 R17 2.04039 0.00185 0.00000 0.00160 0.00160 2.04198 R18 2.81847 -0.00016 0.00000 -0.00038 -0.00030 2.81817 R19 2.05385 0.00028 0.00000 -0.00020 -0.00020 2.05365 R20 2.05522 -0.00032 0.00000 -0.00034 -0.00034 2.05488 R21 4.05549 -0.00243 0.00000 0.02584 0.02588 4.08137 R22 2.05505 -0.00011 0.00000 -0.00012 -0.00012 2.05494 R23 2.05469 0.00001 0.00000 -0.00021 -0.00021 2.05448 R24 2.63786 -0.00135 0.00000 -0.00118 -0.00131 2.63655 R25 2.25637 0.00691 0.00000 -0.00028 -0.00028 2.25610 R26 2.63575 -0.00051 0.00000 0.00052 0.00044 2.63619 R27 2.26162 0.00149 0.00000 -0.00003 -0.00003 2.26159 A1 1.80499 -0.00081 0.00000 -0.00401 -0.00392 1.80108 A2 2.09729 0.00001 0.00000 0.00036 0.00030 2.09759 A3 2.07829 -0.00003 0.00000 0.00121 0.00124 2.07953 A4 1.78106 0.00063 0.00000 -0.00152 -0.00160 1.77946 A5 1.56443 -0.00020 0.00000 -0.00039 -0.00038 1.56405 A6 1.99380 0.00023 0.00000 0.00156 0.00157 1.99536 A7 2.58424 0.00056 0.00000 -0.03264 -0.03245 2.55179 A8 2.04811 0.00003 0.00000 -0.00261 -0.00235 2.04577 A9 2.12150 -0.00004 0.00000 0.00699 0.00677 2.12827 A10 0.60542 0.00049 0.00000 -0.01269 -0.01149 0.59394 A11 1.43812 -0.00053 0.00000 0.01278 0.01265 1.45077 A12 2.04348 -0.00005 0.00000 0.00064 0.00034 2.04383 A13 2.14921 0.00060 0.00000 -0.00200 -0.00237 2.14684 A14 2.04330 0.00030 0.00000 -0.00026 -0.00055 2.04274 A15 2.12780 0.00021 0.00000 0.00399 0.00396 2.13176 A16 0.72314 -0.00005 0.00000 -0.02198 -0.02171 0.70143 A17 1.52507 -0.00063 0.00000 0.02792 0.02773 1.55280 A18 2.04795 -0.00051 0.00000 0.00201 0.00218 2.05013 A19 1.79949 -0.00045 0.00000 -0.00155 -0.00165 1.79784 A20 1.77706 0.00034 0.00000 0.00451 0.00441 1.78148 A21 1.57654 -0.00043 0.00000 -0.00916 -0.00899 1.56755 A22 2.08810 0.00028 0.00000 0.00195 0.00200 2.09010 A23 2.08457 -0.00015 0.00000 0.00015 0.00009 2.08466 A24 1.99652 0.00013 0.00000 0.00078 0.00078 1.99730 A25 1.58789 -0.00003 0.00000 -0.01075 -0.01051 1.57738 A26 1.60142 0.00009 0.00000 0.00771 0.00773 1.60915 A27 1.52569 -0.00029 0.00000 0.00236 0.00204 1.52773 A28 2.26489 0.00032 0.00000 -0.00001 -0.00002 2.26488 A29 2.13224 -0.00038 0.00000 0.00014 0.00007 2.13231 A30 1.88601 0.00006 0.00000 -0.00011 -0.00003 1.88597 A31 1.66686 -0.00033 0.00000 0.02083 0.02062 1.68749 A32 1.84386 0.00077 0.00000 -0.00860 -0.00878 1.83508 A33 1.04810 -0.00016 0.00000 0.00925 0.00971 1.05782 A34 2.26941 0.00027 0.00000 -0.00126 -0.00119 2.26822 A35 1.88936 -0.00062 0.00000 0.00010 -0.00014 1.88923 A36 2.12234 0.00039 0.00000 0.00259 0.00251 2.12485 A37 2.08216 -0.00063 0.00000 0.00102 0.00105 2.08321 A38 2.06506 -0.00033 0.00000 0.00147 0.00143 2.06649 A39 1.82320 0.00152 0.00000 -0.00348 -0.00353 1.81967 A40 1.98756 0.00049 0.00000 0.00285 0.00282 1.99038 A41 1.79163 -0.00036 0.00000 -0.00191 -0.00198 1.78965 A42 1.60178 -0.00036 0.00000 -0.00389 -0.00377 1.59801 A43 1.82675 0.00019 0.00000 -0.00302 -0.00299 1.82375 A44 2.09060 -0.00016 0.00000 0.00087 0.00082 2.09143 A45 2.05826 -0.00011 0.00000 0.00230 0.00231 2.06057 A46 1.78671 -0.00004 0.00000 0.00026 0.00017 1.78688 A47 1.60969 0.00016 0.00000 -0.00567 -0.00560 1.60410 A48 1.98154 0.00011 0.00000 0.00166 0.00165 1.98319 A49 1.87769 0.00028 0.00000 0.00008 0.00012 1.87781 A50 2.25944 0.00118 0.00000 -0.00012 -0.00014 2.25930 A51 2.14598 -0.00146 0.00000 0.00008 0.00006 2.14604 A52 1.87661 0.00052 0.00000 -0.00038 -0.00022 1.87639 A53 2.26245 0.00029 0.00000 -0.00002 -0.00010 2.26235 A54 2.14413 -0.00081 0.00000 0.00040 0.00031 2.14444 A55 1.89482 -0.00024 0.00000 0.00042 0.00037 1.89519 D1 -1.23616 -0.00040 0.00000 0.02657 0.02631 -1.20985 D2 -1.63804 -0.00064 0.00000 -0.00666 -0.00618 -1.64423 D3 1.09855 -0.00081 0.00000 0.00721 0.00720 1.10575 D4 0.73184 -0.00019 0.00000 0.02191 0.02160 0.75344 D5 0.32997 -0.00043 0.00000 -0.01133 -0.01090 0.31907 D6 3.06656 -0.00060 0.00000 0.00255 0.00248 3.06904 D7 -2.93246 0.00032 0.00000 0.02903 0.02870 -2.90377 D8 2.94884 0.00008 0.00000 -0.00421 -0.00380 2.94504 D9 -0.59775 -0.00009 0.00000 0.00966 0.00959 -0.58816 D10 0.01422 -0.00015 0.00000 -0.00858 -0.00862 0.00560 D11 2.18842 0.00012 0.00000 -0.00514 -0.00520 2.18322 D12 -2.08707 0.00018 0.00000 -0.00600 -0.00607 -2.09313 D13 -2.17427 -0.00009 0.00000 -0.00657 -0.00657 -2.18084 D14 -0.00007 0.00018 0.00000 -0.00313 -0.00315 -0.00322 D15 2.00763 0.00024 0.00000 -0.00400 -0.00402 2.00361 D16 2.10644 -0.00034 0.00000 -0.00795 -0.00795 2.09850 D17 -2.00254 -0.00007 0.00000 -0.00451 -0.00453 -2.00706 D18 0.00516 0.00000 0.00000 -0.00537 -0.00539 -0.00023 D19 -1.93936 -0.00002 0.00000 0.03452 0.03447 -1.90490 D20 0.32672 0.00031 0.00000 0.03429 0.03422 0.36094 D21 2.21176 0.00036 0.00000 0.03394 0.03396 2.24572 D22 -1.28270 -0.00015 0.00000 0.10997 0.11035 -1.17235 D23 0.98339 0.00018 0.00000 0.10974 0.11010 1.09349 D24 2.86843 0.00023 0.00000 0.10939 0.10984 2.97827 D25 1.87203 0.00037 0.00000 0.04446 0.04419 1.91622 D26 -2.14507 0.00070 0.00000 0.04423 0.04395 -2.10113 D27 -0.26004 0.00075 0.00000 0.04388 0.04369 -0.21635 D28 -1.12645 -0.00008 0.00000 0.00275 0.00274 -1.12371 D29 -3.11414 -0.00008 0.00000 0.00420 0.00431 -3.10983 D30 0.62963 0.00018 0.00000 -0.00494 -0.00483 0.62480 D31 1.61955 0.00010 0.00000 -0.02615 -0.02620 1.59336 D32 -0.36813 0.00010 0.00000 -0.02470 -0.02464 -0.39277 D33 -2.90755 0.00036 0.00000 -0.03384 -0.03377 -2.94132 D34 1.61116 -0.00023 0.00000 0.01587 0.01552 1.62668 D35 -0.37653 -0.00023 0.00000 0.01732 0.01708 -0.35944 D36 -2.91594 0.00002 0.00000 0.00818 0.00794 -2.90800 D37 0.80986 0.00030 0.00000 0.04375 0.04340 0.85326 D38 -1.14466 0.00006 0.00000 0.03828 0.03809 -1.10656 D39 2.51922 -0.00053 0.00000 0.03196 0.03175 2.55097 D40 1.64396 0.00042 0.00000 0.01710 0.01696 1.66092 D41 -0.31056 0.00018 0.00000 0.01164 0.01166 -0.29890 D42 -2.92986 -0.00041 0.00000 0.00531 0.00531 -2.92455 D43 -1.11030 0.00051 0.00000 0.00011 0.00000 -1.11031 D44 -3.06482 0.00027 0.00000 -0.00536 -0.00531 -3.07012 D45 0.59906 -0.00032 0.00000 -0.01168 -0.01165 0.58741 D46 -1.70021 -0.00074 0.00000 0.00796 0.00800 -1.69221 D47 0.64317 -0.00028 0.00000 0.01316 0.01309 0.65626 D48 2.69948 -0.00023 0.00000 0.02059 0.02044 2.71993 D49 2.93044 -0.00055 0.00000 0.01858 0.01852 2.94896 D50 -1.00936 -0.00009 0.00000 0.02378 0.02361 -0.98575 D51 1.04695 -0.00004 0.00000 0.03121 0.03096 1.07791 D52 0.51675 -0.00070 0.00000 0.03403 0.03413 0.55088 D53 2.86013 -0.00025 0.00000 0.03923 0.03922 2.89936 D54 -1.36674 -0.00019 0.00000 0.04666 0.04657 -1.32017 D55 3.09204 0.00038 0.00000 0.00477 0.00477 3.09681 D56 -0.64181 -0.00030 0.00000 0.01534 0.01536 -0.62644 D57 1.10523 0.00006 0.00000 0.00917 0.00929 1.11451 D58 0.85731 0.00001 0.00000 -0.01552 -0.01554 0.84177 D59 -2.87654 -0.00066 0.00000 -0.00494 -0.00495 -2.88149 D60 -1.12951 -0.00031 0.00000 -0.01112 -0.01103 -1.14054 D61 0.33876 0.00029 0.00000 -0.01179 -0.01169 0.32707 D62 2.88809 -0.00038 0.00000 -0.00122 -0.00110 2.88699 D63 -1.64806 -0.00002 0.00000 -0.00739 -0.00718 -1.65524 D64 0.46417 0.00015 0.00000 -0.00669 -0.00732 0.45685 D65 -1.55639 -0.00075 0.00000 -0.01438 -0.01465 -1.57105 D66 1.51561 -0.00007 0.00000 0.00984 0.00950 1.52511 D67 2.08272 0.00022 0.00000 -0.01426 -0.01455 2.06817 D68 0.06216 -0.00068 0.00000 -0.02196 -0.02189 0.04027 D69 3.13417 -0.00001 0.00000 0.00227 0.00226 3.13643 D70 -1.06915 0.00042 0.00000 -0.01167 -0.01198 -1.08113 D71 -3.08972 -0.00048 0.00000 -0.01937 -0.01932 -3.10903 D72 -0.01771 0.00020 0.00000 0.00486 0.00483 -0.01287 D73 -1.58234 -0.00010 0.00000 -0.01206 -0.01197 -1.59432 D74 1.54688 -0.00006 0.00000 -0.00824 -0.00816 1.53872 D75 3.13822 0.00009 0.00000 -0.00082 -0.00083 3.13739 D76 -0.01573 0.00013 0.00000 0.00301 0.00298 -0.01276 D77 0.00597 -0.00010 0.00000 -0.00317 -0.00317 0.00280 D78 3.13519 -0.00006 0.00000 0.00065 0.00064 3.13584 D79 1.52103 -0.00031 0.00000 0.02367 0.02356 1.54459 D80 -1.61943 -0.00008 0.00000 0.02555 0.02544 -1.59399 D81 0.02374 -0.00022 0.00000 -0.00499 -0.00495 0.01879 D82 -3.11671 0.00001 0.00000 -0.00311 -0.00307 -3.11978 D83 3.10279 0.00038 0.00000 0.01662 0.01665 3.11944 D84 -0.03767 0.00062 0.00000 0.01849 0.01853 -0.01914 D85 0.02234 0.00003 0.00000 -0.01252 -0.01246 0.00988 D86 2.21560 -0.00008 0.00000 -0.01281 -0.01281 2.20279 D87 -2.06596 0.00006 0.00000 -0.01252 -0.01253 -2.07848 D88 -2.16211 0.00021 0.00000 -0.01119 -0.01111 -2.17322 D89 0.03115 0.00010 0.00000 -0.01147 -0.01146 0.01969 D90 2.03278 0.00024 0.00000 -0.01118 -0.01118 2.02160 D91 2.11459 -0.00015 0.00000 -0.01284 -0.01277 2.10181 D92 -1.97534 -0.00027 0.00000 -0.01313 -0.01313 -1.98847 D93 0.02629 -0.00012 0.00000 -0.01284 -0.01284 0.01345 D94 0.00925 -0.00005 0.00000 -0.00004 -0.00002 0.00923 D95 -3.12096 -0.00010 0.00000 -0.00356 -0.00353 -3.12449 D96 -0.01964 0.00015 0.00000 0.00289 0.00286 -0.01678 D97 3.12091 -0.00006 0.00000 0.00117 0.00113 3.12204 Item Value Threshold Converged? Maximum Force 0.008124 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.185655 0.001800 NO RMS Displacement 0.045010 0.001200 NO Predicted change in Energy=-2.496154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880719 -1.382829 0.476864 2 6 0 -0.523771 -1.403792 0.182706 3 6 0 -1.016454 1.346590 0.788914 4 6 0 -2.264641 0.760665 0.955431 5 1 0 -2.612281 -1.573704 -0.304221 6 1 0 -2.209907 -1.656955 1.474721 7 1 0 -3.071162 1.005663 0.269721 8 1 0 -2.592279 0.476012 1.951127 9 6 0 2.362504 -0.300789 -2.412936 10 1 0 2.487822 -1.332416 -2.723073 11 6 0 1.596707 0.661758 -2.935110 12 1 0 0.903638 0.624514 -3.763300 13 1 0 -0.808694 1.804844 -0.179506 14 1 0 -0.239018 -1.309116 -0.866642 15 6 0 0.088382 1.001885 1.596196 16 1 0 1.054975 1.457937 1.399395 17 1 0 -0.088343 0.773210 2.644482 18 6 0 0.450316 -1.078430 1.142451 19 1 0 1.502197 -1.077328 0.866698 20 1 0 0.270478 -1.372211 2.173627 21 6 0 3.098974 0.274097 -1.249855 22 6 0 1.786208 1.899837 -2.125626 23 8 0 2.716730 1.610318 -1.127443 24 8 0 3.876787 -0.249305 -0.510670 25 8 0 1.273324 2.974713 -2.243442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388624 0.000000 3 C 2.879941 2.859165 0.000000 4 C 2.229572 2.883159 1.388887 0.000000 5 H 1.087065 2.151242 3.502817 2.675230 0.000000 6 H 1.085923 2.139263 3.303929 2.473367 1.825779 7 H 2.676743 3.507455 2.146536 1.086599 2.681999 8 H 2.476905 3.307521 2.142865 1.086179 3.047676 9 C 5.246589 4.035413 4.937920 5.820915 5.551169 10 H 5.415375 4.185492 5.638357 6.363826 5.649789 11 C 5.283407 4.299267 4.600647 5.482344 5.443753 12 H 5.455370 4.660739 4.993075 5.685327 5.399915 13 H 3.426561 3.241562 1.091328 2.120890 3.831850 14 H 2.122646 1.091411 3.224600 3.421562 2.453305 15 C 3.288940 2.856566 1.411095 2.450609 4.187938 16 H 4.187997 3.487444 2.162384 3.420985 5.053902 17 H 3.543965 3.315008 2.152507 2.754872 4.535760 18 C 2.443234 1.405638 2.856068 3.284545 3.423107 19 H 3.418980 2.163093 3.496431 4.192274 4.306550 20 H 2.739849 2.143734 3.311420 3.529871 3.806656 21 C 5.524881 4.241678 4.716309 5.819656 6.076762 22 C 5.567333 4.645252 4.081119 5.215361 5.893192 23 O 5.715704 4.615430 4.204597 5.465741 6.262112 24 O 5.950545 4.602013 5.308446 6.394265 6.626059 25 O 6.027954 5.318557 4.133890 5.258516 6.288609 6 7 8 9 10 6 H 0.000000 7 H 3.046854 0.000000 8 H 2.218720 1.826741 0.000000 9 C 6.153048 6.199048 6.648183 0.000000 10 H 6.308364 6.732439 7.136244 1.084502 0.000000 11 C 6.270035 5.672584 6.438743 1.336266 2.194488 12 H 6.506622 5.675347 6.700609 2.192706 2.724204 13 H 4.084595 2.441159 3.080027 4.413434 5.213363 14 H 3.080158 3.830217 4.082197 3.189932 3.298869 15 C 3.516577 3.426699 2.754716 4.789753 5.464647 16 H 4.513057 4.301828 3.817204 4.397343 5.180142 17 H 3.431483 3.819781 2.615102 5.721679 6.315136 18 C 2.742605 4.184006 3.511072 4.111200 4.377010 19 H 3.805966 5.060716 4.511495 3.478382 3.731351 20 H 2.592655 4.521692 3.414793 5.153744 5.375488 21 C 6.271881 6.396474 6.532795 1.491858 2.263794 22 C 6.448426 5.489196 6.149661 2.292906 3.361051 23 O 6.458953 5.984761 6.240978 2.330300 3.355312 24 O 6.555235 7.103376 6.959550 2.431938 2.827912 25 O 6.885490 5.391447 6.227423 3.456003 4.500713 11 12 13 14 15 11 C 0.000000 12 H 1.080570 0.000000 13 H 3.832225 4.143530 0.000000 14 H 3.395996 3.665408 3.239357 0.000000 15 C 4.787846 5.434267 2.145368 3.393153 0.000000 16 H 4.440193 5.231723 2.467090 3.803410 1.086746 17 H 5.829550 6.485816 3.091614 4.084945 1.087394 18 C 4.579189 5.212669 3.412616 2.136551 2.159767 19 H 4.181757 4.969047 3.839489 2.467797 2.618046 20 H 5.656422 6.295626 4.098235 3.083310 2.450085 21 C 2.290671 3.355548 4.331132 3.714244 4.206347 22 C 1.491313 2.255517 3.244984 3.997994 4.188184 23 O 2.328492 3.347664 3.655822 4.162638 3.833616 24 O 3.450610 4.492525 5.126688 4.264946 4.511804 25 O 2.435722 2.823131 3.156457 4.746993 4.476490 16 17 18 19 20 16 H 0.000000 17 H 1.823806 0.000000 18 C 2.620075 2.444345 0.000000 19 H 2.628943 3.019077 1.087426 0.000000 20 H 3.037204 2.225599 1.087186 1.819932 0.000000 21 C 3.549358 5.057071 3.816785 2.975877 4.736133 22 C 3.627086 5.247586 4.618983 4.230623 5.611355 23 O 3.028128 4.774579 4.185501 3.560214 5.077075 24 O 3.811253 5.169408 3.893708 2.867305 4.633771 25 O 3.952031 5.531053 5.345052 5.113158 6.277893 21 22 23 24 25 21 C 0.000000 22 C 2.265692 0.000000 23 O 1.395200 1.395013 0.000000 24 O 1.193875 3.405497 2.276915 0.000000 25 O 3.407865 1.196783 2.278255 4.491638 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.140080 -0.582098 -1.223384 2 6 0 -1.910022 -1.139838 -0.900648 3 6 0 -1.978473 1.243781 0.676852 4 6 0 -3.196865 1.273853 0.010801 5 1 0 -3.318643 -0.193493 -2.222789 6 1 0 -4.031719 -0.938033 -0.715921 7 1 0 -3.383426 2.038971 -0.737856 8 1 0 -4.088597 0.908904 0.512210 9 6 0 2.101335 -0.813402 -1.195640 10 1 0 2.127162 -1.657443 -1.876133 11 6 0 2.027097 0.494631 -1.458595 12 1 0 1.942632 1.008471 -2.405414 13 1 0 -1.154712 1.802840 0.229787 14 1 0 -1.067422 -0.901085 -1.551955 15 6 0 -1.650145 0.224354 1.595632 16 1 0 -0.667555 0.221711 2.059881 17 1 0 -2.439429 -0.176827 2.226910 18 6 0 -1.609516 -1.574961 0.401728 19 1 0 -0.624721 -1.979494 0.623148 20 1 0 -2.407244 -2.025044 0.987414 21 6 0 2.159572 -0.984840 0.285190 22 6 0 2.015457 1.231573 -0.162140 23 8 0 2.111527 0.285996 0.858994 24 8 0 2.226024 -1.986905 0.930781 25 8 0 1.937888 2.407435 0.046718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0707608 0.4791860 0.4216793 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.1463462474 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.15D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.007875 -0.003635 0.000208 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834283348 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002781440 -0.004895060 -0.001896878 2 6 -0.000326889 0.000603332 0.003070764 3 6 0.002655356 -0.002590974 0.004774303 4 6 0.001731856 0.006107003 0.000704065 5 1 0.000237535 0.000370205 -0.000333091 6 1 0.000091670 0.000311352 0.000581032 7 1 -0.000238186 -0.000146473 -0.000376008 8 1 0.000464029 -0.000722812 0.000246106 9 6 0.000639841 0.000288257 -0.001763575 10 1 -0.000266020 0.001442753 0.000832057 11 6 -0.001016572 -0.000669983 0.002428979 12 1 0.000216764 -0.000029456 -0.001769483 13 1 0.000807780 0.000120357 0.000454348 14 1 -0.000162913 -0.000280161 -0.000078153 15 6 -0.004827952 -0.003015459 -0.005175809 16 1 -0.000022291 0.000376840 -0.000422316 17 1 -0.000381660 0.000423941 -0.000274078 18 6 -0.002537539 0.003648213 -0.000794485 19 1 -0.000259847 -0.000203226 -0.000142081 20 1 -0.000068164 -0.000195922 -0.000073886 21 6 -0.005239361 0.002196861 -0.005389017 22 6 0.001223970 -0.002367744 -0.000511458 23 8 0.000168952 -0.000113271 0.000384165 24 8 0.004854708 -0.002170049 0.005096499 25 8 -0.000526503 0.001511475 0.000428001 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107003 RMS 0.002156056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007270281 RMS 0.000993390 Search for a saddle point. Step number 146 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 130 131 132 133 134 135 136 138 139 140 141 142 144 145 146 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02240 0.00023 0.00047 0.00219 0.00623 Eigenvalues --- 0.00819 0.01221 0.01373 0.01437 0.01578 Eigenvalues --- 0.01840 0.02512 0.02723 0.03044 0.03341 Eigenvalues --- 0.03965 0.04064 0.04219 0.04483 0.04518 Eigenvalues --- 0.05082 0.05154 0.05300 0.05462 0.05668 Eigenvalues --- 0.05702 0.05982 0.06130 0.06523 0.06860 Eigenvalues --- 0.07085 0.07135 0.07669 0.09401 0.10015 Eigenvalues --- 0.10256 0.10662 0.10851 0.13755 0.14113 Eigenvalues --- 0.15903 0.17126 0.17777 0.19027 0.22054 Eigenvalues --- 0.24098 0.27518 0.28096 0.28175 0.28261 Eigenvalues --- 0.28584 0.28903 0.29086 0.29246 0.29369 Eigenvalues --- 0.29371 0.29395 0.29940 0.31681 0.32623 Eigenvalues --- 0.33067 0.36944 0.38411 0.42490 0.43644 Eigenvalues --- 0.44266 0.73503 0.80726 4.48767 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D20 D21 1 0.48672 -0.29316 0.20645 0.18680 0.18585 D19 D33 D39 D45 D4 1 0.17648 0.17516 -0.16834 -0.16528 -0.16413 RFO step: Lambda0=5.851271889D-04 Lambda=-5.84225291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03744130 RMS(Int)= 0.00061017 Iteration 2 RMS(Cart)= 0.00061414 RMS(Int)= 0.00031245 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00031245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62412 -0.00287 0.00000 0.00722 0.00729 2.63141 R2 4.21328 0.00329 0.00000 -0.04381 -0.04358 4.16970 R3 2.05425 0.00001 0.00000 0.00007 0.00007 2.05433 R4 2.05210 0.00043 0.00000 0.00109 0.00109 2.05319 R5 7.62583 0.00038 0.00000 0.13769 0.13805 7.76388 R6 2.06247 0.00001 0.00000 0.00046 0.00046 2.06292 R7 2.65627 -0.00296 0.00000 -0.01828 -0.01812 2.63815 R8 2.62462 -0.00299 0.00000 0.00620 0.00623 2.63085 R9 8.69396 -0.00017 0.00000 -0.07030 -0.07076 8.62320 R10 2.06231 -0.00020 0.00000 -0.00020 -0.00020 2.06211 R11 2.66658 -0.00718 0.00000 -0.02621 -0.02638 2.64020 R12 2.05337 0.00038 0.00000 0.00068 0.00068 2.05405 R13 2.05258 0.00027 0.00000 0.00086 0.00086 2.05344 R14 2.04941 -0.00164 0.00000 -0.00395 -0.00395 2.04546 R15 2.52518 -0.00062 0.00000 0.00088 0.00090 2.52608 R16 2.81920 0.00003 0.00000 -0.00200 -0.00205 2.81715 R17 2.04198 0.00122 0.00000 0.00278 0.00278 2.04476 R18 2.81817 -0.00020 0.00000 -0.00140 -0.00140 2.81678 R19 2.05365 0.00022 0.00000 0.00014 0.00014 2.05379 R20 2.05488 -0.00029 0.00000 -0.00114 -0.00114 2.05373 R21 4.08137 -0.00262 0.00000 0.06195 0.06190 4.14327 R22 2.05494 -0.00022 0.00000 -0.00072 -0.00072 2.05422 R23 2.05448 -0.00001 0.00000 -0.00062 -0.00062 2.05387 R24 2.63655 -0.00098 0.00000 -0.00231 -0.00226 2.63428 R25 2.25610 0.00727 0.00000 0.00721 0.00721 2.26331 R26 2.63619 -0.00063 0.00000 -0.00102 -0.00094 2.63525 R27 2.26159 0.00154 0.00000 0.00175 0.00175 2.26334 A1 1.80108 -0.00076 0.00000 0.00904 0.00912 1.81019 A2 2.09759 0.00000 0.00000 -0.00591 -0.00616 2.09143 A3 2.07953 0.00001 0.00000 -0.00530 -0.00527 2.07426 A4 1.77946 0.00059 0.00000 0.00395 0.00408 1.78355 A5 1.56405 -0.00021 0.00000 0.00937 0.00926 1.57331 A6 1.99536 0.00020 0.00000 0.00032 0.00023 1.99559 A7 2.55179 0.00054 0.00000 0.00251 0.00035 2.55214 A8 2.04577 0.00017 0.00000 -0.00212 -0.00107 2.04470 A9 2.12827 -0.00028 0.00000 0.00091 0.00040 2.12867 A10 0.59394 0.00033 0.00000 0.03767 0.03773 0.63167 A11 1.45077 -0.00030 0.00000 -0.03253 -0.03168 1.41909 A12 2.04383 0.00006 0.00000 0.00307 0.00272 2.04655 A13 2.14684 0.00059 0.00000 0.03367 0.03376 2.18060 A14 2.04274 0.00042 0.00000 0.00263 0.00289 2.04563 A15 2.13176 -0.00001 0.00000 0.00047 0.00054 2.13230 A16 0.70143 -0.00015 0.00000 -0.00396 -0.00348 0.69795 A17 1.55280 -0.00050 0.00000 -0.01658 -0.01688 1.53592 A18 2.05013 -0.00043 0.00000 -0.00095 -0.00131 2.04881 A19 1.79784 -0.00036 0.00000 0.00875 0.00880 1.80664 A20 1.78148 0.00017 0.00000 -0.00106 -0.00112 1.78035 A21 1.56755 -0.00030 0.00000 0.00926 0.00933 1.57689 A22 2.09010 0.00019 0.00000 -0.00041 -0.00031 2.08979 A23 2.08466 -0.00010 0.00000 -0.00776 -0.00801 2.07666 A24 1.99730 0.00014 0.00000 -0.00040 -0.00045 1.99685 A25 1.57738 -0.00004 0.00000 0.01061 0.01069 1.58807 A26 1.60915 0.00009 0.00000 -0.01526 -0.01503 1.59412 A27 1.52773 -0.00021 0.00000 -0.00263 -0.00290 1.52484 A28 2.26488 0.00031 0.00000 0.00222 0.00204 2.26692 A29 2.13231 -0.00035 0.00000 -0.00244 -0.00240 2.12991 A30 1.88597 0.00005 0.00000 0.00027 0.00038 1.88635 A31 1.68749 -0.00026 0.00000 0.00925 0.00900 1.69648 A32 1.83508 0.00050 0.00000 0.02536 0.02520 1.86028 A33 1.05782 -0.00014 0.00000 -0.01239 -0.01210 1.04571 A34 2.26822 0.00028 0.00000 -0.00027 -0.00073 2.26749 A35 1.88923 -0.00048 0.00000 -0.00146 -0.00154 1.88769 A36 2.12485 0.00021 0.00000 0.00308 0.00311 2.12796 A37 2.08321 -0.00049 0.00000 0.00332 0.00330 2.08651 A38 2.06649 -0.00033 0.00000 0.00680 0.00656 2.07305 A39 1.81967 0.00143 0.00000 -0.00627 -0.00645 1.81322 A40 1.99038 0.00041 0.00000 0.00561 0.00545 1.99583 A41 1.78965 -0.00040 0.00000 0.00015 0.00023 1.78988 A42 1.59801 -0.00034 0.00000 -0.02258 -0.02244 1.57557 A43 1.82375 0.00022 0.00000 -0.01168 -0.01135 1.81240 A44 2.09143 -0.00021 0.00000 0.00686 0.00663 2.09806 A45 2.06057 -0.00004 0.00000 0.00636 0.00608 2.06665 A46 1.78688 -0.00007 0.00000 -0.00335 -0.00324 1.78363 A47 1.60410 0.00014 0.00000 -0.01849 -0.01874 1.58535 A48 1.98319 0.00011 0.00000 0.00554 0.00538 1.98857 A49 1.87781 0.00023 0.00000 0.00073 0.00063 1.87844 A50 2.25930 0.00122 0.00000 0.00402 0.00407 2.26337 A51 2.14604 -0.00145 0.00000 -0.00474 -0.00469 2.14135 A52 1.87639 0.00055 0.00000 0.00117 0.00116 1.87754 A53 2.26235 0.00037 0.00000 0.00168 0.00168 2.26404 A54 2.14444 -0.00092 0.00000 -0.00286 -0.00285 2.14159 A55 1.89519 -0.00035 0.00000 -0.00056 -0.00053 1.89466 D1 -1.20985 -0.00033 0.00000 0.08333 0.08359 -1.12626 D2 -1.64423 -0.00055 0.00000 -0.00777 -0.00837 -1.65259 D3 1.10575 -0.00070 0.00000 -0.00176 -0.00185 1.10390 D4 0.75344 -0.00014 0.00000 0.09194 0.09227 0.84571 D5 0.31907 -0.00036 0.00000 0.00084 0.00031 0.31938 D6 3.06904 -0.00052 0.00000 0.00685 0.00682 3.07587 D7 -2.90377 0.00037 0.00000 0.06850 0.06888 -2.83489 D8 2.94504 0.00015 0.00000 -0.02260 -0.02308 2.92196 D9 -0.58816 0.00000 0.00000 -0.01659 -0.01657 -0.60473 D10 0.00560 -0.00008 0.00000 0.01278 0.01250 0.01810 D11 2.18322 0.00006 0.00000 0.01555 0.01540 2.19862 D12 -2.09313 0.00015 0.00000 0.01720 0.01703 -2.07610 D13 -2.18084 -0.00001 0.00000 0.01378 0.01362 -2.16722 D14 -0.00322 0.00013 0.00000 0.01655 0.01652 0.01330 D15 2.00361 0.00022 0.00000 0.01820 0.01815 2.02177 D16 2.09850 -0.00022 0.00000 0.01094 0.01082 2.10931 D17 -2.00706 -0.00008 0.00000 0.01371 0.01372 -1.99335 D18 -0.00023 0.00001 0.00000 0.01537 0.01535 0.01512 D19 -1.90490 -0.00006 0.00000 -0.09485 -0.09447 -1.99936 D20 0.36094 0.00025 0.00000 -0.09266 -0.09251 0.26843 D21 2.24572 0.00029 0.00000 -0.09196 -0.09163 2.15409 D22 -1.17235 -0.00015 0.00000 0.03258 0.03170 -1.14065 D23 1.09349 0.00016 0.00000 0.03477 0.03366 1.12715 D24 2.97827 0.00020 0.00000 0.03547 0.03454 3.01280 D25 1.91622 0.00039 0.00000 -0.02876 -0.02849 1.88773 D26 -2.10113 0.00070 0.00000 -0.02657 -0.02653 -2.12766 D27 -0.21635 0.00074 0.00000 -0.02587 -0.02565 -0.24200 D28 -1.12371 -0.00021 0.00000 -0.00134 -0.00116 -1.12487 D29 -3.10983 -0.00017 0.00000 0.00789 0.00786 -3.10197 D30 0.62480 0.00006 0.00000 -0.02791 -0.02796 0.59684 D31 1.59336 -0.00002 0.00000 -0.03688 -0.03724 1.55612 D32 -0.39277 0.00002 0.00000 -0.02765 -0.02821 -0.42098 D33 -2.94132 0.00026 0.00000 -0.06345 -0.06403 -3.00536 D34 1.62668 -0.00034 0.00000 0.00356 0.00455 1.63123 D35 -0.35944 -0.00030 0.00000 0.01279 0.01358 -0.34587 D36 -2.90800 -0.00007 0.00000 -0.02300 -0.02224 -2.93024 D37 0.85326 0.00017 0.00000 -0.00266 -0.00271 0.85055 D38 -1.10656 0.00011 0.00000 -0.00736 -0.00745 -1.11401 D39 2.55097 -0.00044 0.00000 0.01122 0.01112 2.56209 D40 1.66092 0.00022 0.00000 -0.00345 -0.00347 1.65745 D41 -0.29890 0.00016 0.00000 -0.00816 -0.00821 -0.30711 D42 -2.92455 -0.00039 0.00000 0.01043 0.01036 -2.91419 D43 -1.11031 0.00038 0.00000 -0.00980 -0.00972 -1.12002 D44 -3.07012 0.00032 0.00000 -0.01450 -0.01445 -3.08458 D45 0.58741 -0.00023 0.00000 0.00408 0.00411 0.59152 D46 -1.69221 -0.00057 0.00000 -0.01023 -0.01018 -1.70239 D47 0.65626 -0.00017 0.00000 0.00498 0.00520 0.66146 D48 2.71993 -0.00017 0.00000 -0.00407 -0.00394 2.71599 D49 2.94896 -0.00051 0.00000 0.02608 0.02609 2.97505 D50 -0.98575 -0.00011 0.00000 0.04129 0.04147 -0.94428 D51 1.07791 -0.00011 0.00000 0.03224 0.03233 1.11024 D52 0.55088 -0.00071 0.00000 -0.00652 -0.00664 0.54424 D53 2.89936 -0.00030 0.00000 0.00869 0.00874 2.90809 D54 -1.32017 -0.00030 0.00000 -0.00036 -0.00040 -1.32057 D55 3.09681 0.00035 0.00000 -0.01367 -0.01373 3.08309 D56 -0.62644 -0.00025 0.00000 0.01714 0.01720 -0.60924 D57 1.11451 0.00008 0.00000 -0.01106 -0.01105 1.10346 D58 0.84177 0.00000 0.00000 -0.04374 -0.04373 0.79804 D59 -2.88149 -0.00060 0.00000 -0.01293 -0.01280 -2.89429 D60 -1.14054 -0.00028 0.00000 -0.04113 -0.04105 -1.18159 D61 0.32707 0.00035 0.00000 -0.02076 -0.02082 0.30624 D62 2.88699 -0.00026 0.00000 0.01005 0.01010 2.89709 D63 -1.65524 0.00007 0.00000 -0.01815 -0.01815 -1.67339 D64 0.45685 0.00012 0.00000 0.01150 0.01103 0.46789 D65 -1.57105 -0.00049 0.00000 -0.03336 -0.03350 -1.60455 D66 1.52511 -0.00009 0.00000 0.00139 0.00112 1.52624 D67 2.06817 0.00017 0.00000 0.01275 0.01254 2.08071 D68 0.04027 -0.00044 0.00000 -0.03211 -0.03199 0.00828 D69 3.13643 -0.00004 0.00000 0.00264 0.00263 3.13906 D70 -1.08113 0.00031 0.00000 0.01922 0.01896 -1.06217 D71 -3.10903 -0.00030 0.00000 -0.02564 -0.02557 -3.13460 D72 -0.01287 0.00010 0.00000 0.00911 0.00905 -0.00382 D73 -1.59432 -0.00007 0.00000 0.00988 0.00978 -1.58454 D74 1.53872 -0.00008 0.00000 0.01162 0.01153 1.55025 D75 3.13739 0.00009 0.00000 -0.00115 -0.00117 3.13623 D76 -0.01276 0.00008 0.00000 0.00059 0.00059 -0.01217 D77 0.00280 -0.00004 0.00000 -0.00705 -0.00700 -0.00420 D78 3.13584 -0.00005 0.00000 -0.00531 -0.00525 3.13059 D79 1.54459 -0.00021 0.00000 -0.00067 -0.00072 1.54387 D80 -1.59399 -0.00006 0.00000 0.00191 0.00186 -1.59212 D81 0.01879 -0.00012 0.00000 -0.00823 -0.00819 0.01061 D82 -3.11978 0.00002 0.00000 -0.00565 -0.00560 -3.12539 D83 3.11944 0.00024 0.00000 0.02300 0.02299 -3.14075 D84 -0.01914 0.00039 0.00000 0.02558 0.02558 0.00644 D85 0.00988 0.00012 0.00000 0.01273 0.01271 0.02260 D86 2.20279 -0.00005 0.00000 0.01356 0.01356 2.21635 D87 -2.07848 0.00009 0.00000 0.01407 0.01400 -2.06449 D88 -2.17322 0.00021 0.00000 0.01175 0.01179 -2.16143 D89 0.01969 0.00004 0.00000 0.01258 0.01264 0.03233 D90 2.02160 0.00018 0.00000 0.01309 0.01308 2.03468 D91 2.10181 -0.00007 0.00000 0.01176 0.01182 2.11364 D92 -1.98847 -0.00024 0.00000 0.01259 0.01267 -1.97580 D93 0.01345 -0.00011 0.00000 0.01310 0.01311 0.02655 D94 0.00923 -0.00004 0.00000 0.00172 0.00170 0.01093 D95 -3.12449 -0.00005 0.00000 0.00008 0.00005 -3.12444 D96 -0.01678 0.00009 0.00000 0.00361 0.00361 -0.01317 D97 3.12204 -0.00003 0.00000 0.00126 0.00126 3.12330 Item Value Threshold Converged? Maximum Force 0.007270 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.166925 0.001800 NO RMS Displacement 0.037409 0.001200 NO Predicted change in Energy=-1.891752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917107 -1.373812 0.509371 2 6 0 -0.562033 -1.436811 0.195033 3 6 0 -0.999376 1.335177 0.757548 4 6 0 -2.250709 0.760001 0.961307 5 1 0 -2.660306 -1.564243 -0.260815 6 1 0 -2.235098 -1.639100 1.513854 7 1 0 -3.072553 1.006650 0.294064 8 1 0 -2.554606 0.505068 1.972953 9 6 0 2.398124 -0.273856 -2.405832 10 1 0 2.550494 -1.298383 -2.720062 11 6 0 1.612185 0.674296 -2.925628 12 1 0 0.943308 0.633017 -3.775165 13 1 0 -0.807046 1.777554 -0.221266 14 1 0 -0.292034 -1.372863 -0.860768 15 6 0 0.108272 1.003925 1.542002 16 1 0 1.077614 1.437765 1.311063 17 1 0 -0.043920 0.781809 2.594909 18 6 0 0.428386 -1.125285 1.128293 19 1 0 1.476715 -1.148434 0.841689 20 1 0 0.251059 -1.371038 2.172048 21 6 0 3.107836 0.306598 -1.230337 22 6 0 1.772491 1.910259 -2.108005 23 8 0 2.697763 1.632749 -1.102255 24 8 0 3.891135 -0.203482 -0.481522 25 8 0 1.241179 2.977604 -2.221967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392481 0.000000 3 C 2.870965 2.862099 0.000000 4 C 2.206512 2.874854 1.392185 0.000000 5 H 1.087104 2.150996 3.493191 2.657717 0.000000 6 H 1.086500 2.139943 3.308373 2.461958 1.826432 7 H 2.654809 3.504714 2.149607 1.086957 2.662204 8 H 2.465495 3.301854 2.141269 1.086634 3.046791 9 C 5.322549 4.108466 4.913143 5.832507 5.643927 10 H 5.513110 4.266705 5.624143 6.390694 5.768103 11 C 5.333842 4.350003 4.563201 5.480654 5.510578 12 H 5.528706 4.723633 4.981219 5.714196 5.492235 13 H 3.420113 3.250458 1.091222 2.125572 3.821485 14 H 2.125593 1.091652 3.233073 3.421327 2.450568 15 C 3.289699 2.867198 1.397133 2.441618 4.184574 16 H 4.185215 3.492442 2.151928 3.414591 5.045285 17 H 3.536241 3.309096 2.143597 2.745733 4.528199 18 C 2.438477 1.396049 2.868768 3.280205 3.415014 19 H 3.417493 2.158199 3.508053 4.189287 4.301553 20 H 2.732297 2.138700 3.299697 3.502295 3.798973 21 C 5.576775 4.305705 4.677484 5.807141 6.140967 22 C 5.590072 4.685815 4.028071 5.189403 5.927391 23 O 5.738796 4.661698 4.149248 5.432068 6.295847 24 O 6.007264 4.670068 5.274455 6.382187 6.694906 25 O 6.030738 5.346076 4.073717 5.219606 6.300483 6 7 8 9 10 6 H 0.000000 7 H 3.031371 0.000000 8 H 2.215923 1.827162 0.000000 9 C 6.220496 6.233574 6.656577 0.000000 10 H 6.398752 6.783568 7.165115 1.082410 0.000000 11 C 6.313667 5.694177 6.433264 1.336743 2.194115 12 H 6.575599 5.729343 6.729981 2.194079 2.725178 13 H 4.089438 2.447934 3.080225 4.387907 5.194078 14 H 3.079807 3.837578 4.083606 3.291198 3.397423 15 C 3.532387 3.416870 2.743264 4.739361 5.424966 16 H 4.525736 4.294652 3.808024 4.299849 5.089779 17 H 3.439584 3.810126 2.601338 5.664399 6.269537 18 C 2.739856 4.183020 3.502820 4.134590 4.398084 19 H 3.803961 5.063608 4.501709 3.487158 3.723111 20 H 2.585741 4.497402 3.381001 5.174039 5.406055 21 C 6.313737 6.403990 6.508741 1.490773 2.259618 22 C 6.463480 5.482781 6.111673 2.291392 3.357869 23 O 6.471642 5.969779 6.189989 2.329000 3.351197 24 O 6.601004 7.110479 6.933547 2.436596 2.829697 25 O 6.881484 5.368739 6.174041 3.456056 4.499608 11 12 13 14 15 11 C 0.000000 12 H 1.082041 0.000000 13 H 3.792550 4.123579 0.000000 14 H 3.475710 3.747444 3.255661 0.000000 15 C 4.725477 5.395102 2.132000 3.403332 0.000000 16 H 4.337995 5.151250 2.452638 3.806890 1.086819 17 H 5.764597 6.447837 3.082971 4.079936 1.086789 18 C 4.590659 5.234565 3.431338 2.129944 2.192525 19 H 4.187287 4.977291 3.860939 2.465198 2.644944 20 H 5.658831 6.313857 4.094041 3.081060 2.461259 21 C 2.290455 3.356766 4.302120 3.810024 4.143612 22 C 1.490574 2.257945 3.198656 4.073911 4.112616 23 O 2.328477 3.349929 3.616739 4.246282 3.754062 24 O 3.455107 4.498611 5.105403 4.360067 4.456741 25 O 2.436804 2.828116 3.104537 4.809384 4.398449 16 17 18 19 20 16 H 0.000000 17 H 1.826576 0.000000 18 C 2.650307 2.451743 0.000000 19 H 2.658575 3.018601 1.087047 0.000000 20 H 3.051862 2.213724 1.086860 1.822538 0.000000 21 C 3.443843 4.979147 3.846151 3.011804 4.748880 22 C 3.520813 5.166250 4.636245 4.259551 5.603616 23 O 2.913246 4.680806 4.210958 3.606225 5.072491 24 O 3.717923 5.091158 3.928340 2.910884 4.653470 25 O 3.857481 5.447504 5.358972 5.144478 6.260863 21 22 23 24 25 21 C 0.000000 22 C 2.263885 0.000000 23 O 1.394002 1.394515 0.000000 24 O 1.197691 3.406171 2.276223 0.000000 25 O 3.406173 1.197708 2.276846 4.491183 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.197005 -0.551897 -1.180822 2 6 0 -1.966985 -1.145619 -0.909627 3 6 0 -1.932358 1.239015 0.672755 4 6 0 -3.178543 1.277132 0.053281 5 1 0 -3.399851 -0.157168 -2.173211 6 1 0 -4.077408 -0.904160 -0.650459 7 1 0 -3.391558 2.048433 -0.682378 8 1 0 -4.049238 0.925111 0.599856 9 6 0 2.118732 -0.820776 -1.194036 10 1 0 2.158194 -1.668658 -1.865712 11 6 0 2.027338 0.484790 -1.466115 12 1 0 1.965025 0.992649 -2.419535 13 1 0 -1.121129 1.791648 0.196027 14 1 0 -1.146195 -0.926791 -1.595283 15 6 0 -1.580626 0.231995 1.575073 16 1 0 -0.577249 0.212656 1.992248 17 1 0 -2.346459 -0.173872 2.230727 18 6 0 -1.630002 -1.597407 0.367590 19 1 0 -0.647670 -2.023239 0.555642 20 1 0 -2.416474 -2.009059 0.994701 21 6 0 2.165824 -0.982494 0.287191 22 6 0 2.005637 1.228066 -0.174263 23 8 0 2.102875 0.289974 0.852968 24 8 0 2.236649 -1.980423 0.945664 25 8 0 1.917719 2.404901 0.030271 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0754851 0.4793631 0.4210789 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 753.5409923228 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000048 -0.003536 0.001282 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834290434 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 0.000213853 -0.001093641 -0.000517659 2 6 0.000090790 0.000199558 0.000948008 3 6 0.000546009 -0.000619592 0.000962700 4 6 0.000091546 0.001373065 -0.000041492 5 1 0.000028753 0.000091767 -0.000071118 6 1 0.000030668 -0.000040406 0.000077484 7 1 -0.000092051 0.000006625 -0.000048086 8 1 0.000067697 -0.000095266 0.000067844 9 6 -0.000126943 0.000976917 -0.000837796 10 1 -0.000122290 0.000125331 0.000076037 11 6 0.000390231 -0.000752905 0.000542849 12 1 0.000124625 -0.000126218 -0.000241616 13 1 0.000223421 0.000052432 0.000131570 14 1 -0.000077553 -0.000142417 -0.000011103 15 6 -0.000764892 -0.000030586 -0.000710621 16 1 0.000026895 0.000018625 -0.000049130 17 1 -0.000127356 0.000030874 -0.000070677 18 6 -0.000294210 0.000230328 -0.000280423 19 1 -0.000018868 0.000081804 -0.000111168 20 1 0.000057786 -0.000026040 0.000000752 21 6 -0.000742091 0.000199394 -0.000522435 22 6 -0.000065509 -0.000249169 -0.000072155 23 8 0.000077928 -0.000180208 0.000076064 24 8 0.000506931 -0.000184272 0.000627719 25 8 -0.000045369 0.000154000 0.000074451 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373065 RMS 0.000399592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127016 RMS 0.000172912 Search for a saddle point. Step number 147 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 128 130 131 132 133 134 135 136 137 138 139 141 142 144 145 146 147 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02002 0.00045 0.00058 0.00241 0.00616 Eigenvalues --- 0.00790 0.01234 0.01358 0.01419 0.01544 Eigenvalues --- 0.01819 0.02471 0.02715 0.03023 0.03334 Eigenvalues --- 0.03967 0.04067 0.04204 0.04457 0.04508 Eigenvalues --- 0.05095 0.05159 0.05314 0.05434 0.05652 Eigenvalues --- 0.05679 0.05955 0.06083 0.06467 0.06840 Eigenvalues --- 0.07073 0.07125 0.07732 0.09389 0.10007 Eigenvalues --- 0.10279 0.10676 0.10858 0.13725 0.14144 Eigenvalues --- 0.15876 0.17059 0.17649 0.18873 0.22052 Eigenvalues --- 0.24121 0.27399 0.28098 0.28174 0.28262 Eigenvalues --- 0.28584 0.28904 0.29086 0.29245 0.29368 Eigenvalues --- 0.29371 0.29395 0.29912 0.31697 0.32559 Eigenvalues --- 0.33152 0.36919 0.38410 0.42481 0.43637 Eigenvalues --- 0.44241 0.73571 0.80725 4.47325 Eigenvectors required to have negative eigenvalues: R2 R21 D33 D20 D21 1 0.48937 -0.29127 0.18040 0.17491 0.17385 R9 D19 D45 D39 D59 1 0.17271 0.16559 -0.16481 -0.15886 -0.14417 RFO step: Lambda0=1.599918888D-05 Lambda=-4.76866775D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02302465 RMS(Int)= 0.00016116 Iteration 2 RMS(Cart)= 0.00019237 RMS(Int)= 0.00006974 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63141 -0.00027 0.00000 0.00147 0.00148 2.63289 R2 4.16970 0.00085 0.00000 -0.00423 -0.00417 4.16553 R3 2.05433 0.00002 0.00000 0.00006 0.00006 2.05439 R4 2.05319 0.00007 0.00000 -0.00001 -0.00001 2.05318 R5 7.76388 0.00016 0.00000 0.10738 0.10745 7.87132 R6 2.06292 -0.00002 0.00000 0.00012 0.00012 2.06305 R7 2.63815 -0.00046 0.00000 -0.00336 -0.00335 2.63480 R8 2.63085 -0.00036 0.00000 0.00117 0.00120 2.63204 R9 8.62320 0.00004 0.00000 0.04910 0.04902 8.67222 R10 2.06211 -0.00006 0.00000 -0.00006 -0.00006 2.06205 R11 2.64020 -0.00113 0.00000 -0.00482 -0.00486 2.63534 R12 2.05405 0.00010 0.00000 0.00005 0.00005 2.05410 R13 2.05344 0.00007 0.00000 0.00020 0.00020 2.05364 R14 2.04546 -0.00016 0.00000 -0.00048 -0.00048 2.04498 R15 2.52608 -0.00096 0.00000 0.00106 0.00112 2.52720 R16 2.81715 0.00003 0.00000 -0.00025 -0.00025 2.81691 R17 2.04476 0.00012 0.00000 0.00082 0.00082 2.04558 R18 2.81678 0.00000 0.00000 -0.00018 -0.00017 2.81660 R19 2.05379 0.00004 0.00000 -0.00012 -0.00012 2.05367 R20 2.05373 -0.00006 0.00000 -0.00030 -0.00030 2.05344 R21 4.14327 -0.00011 0.00000 0.01591 0.01585 4.15913 R22 2.05422 0.00001 0.00000 -0.00002 -0.00002 2.05420 R23 2.05387 0.00000 0.00000 -0.00014 -0.00014 2.05373 R24 2.63428 -0.00035 0.00000 -0.00081 -0.00082 2.63346 R25 2.26331 0.00080 0.00000 0.00040 0.00040 2.26371 R26 2.63525 -0.00012 0.00000 0.00025 0.00024 2.63549 R27 2.26334 0.00015 0.00000 -0.00004 -0.00004 2.26330 A1 1.81019 -0.00019 0.00000 0.00205 0.00195 1.81214 A2 2.09143 0.00001 0.00000 -0.00158 -0.00159 2.08984 A3 2.07426 -0.00001 0.00000 -0.00031 -0.00029 2.07397 A4 1.78355 0.00011 0.00000 0.00293 0.00296 1.78650 A5 1.57331 0.00003 0.00000 -0.00205 -0.00199 1.57132 A6 1.99559 0.00003 0.00000 0.00034 0.00033 1.99592 A7 2.55214 0.00002 0.00000 0.00895 0.00856 2.56070 A8 2.04470 -0.00011 0.00000 0.00100 0.00103 2.04573 A9 2.12867 0.00013 0.00000 0.00094 0.00102 2.12969 A10 0.63167 0.00012 0.00000 0.02132 0.02120 0.65286 A11 1.41909 -0.00016 0.00000 -0.01910 -0.01894 1.40015 A12 2.04655 -0.00003 0.00000 0.00070 0.00062 2.04716 A13 2.18060 0.00010 0.00000 0.02060 0.02055 2.20115 A14 2.04563 0.00002 0.00000 -0.00046 -0.00062 2.04501 A15 2.13230 0.00016 0.00000 0.00140 0.00155 2.13385 A16 0.69795 -0.00001 0.00000 0.00642 0.00666 0.70461 A17 1.53592 -0.00018 0.00000 -0.01763 -0.01768 1.51823 A18 2.04881 -0.00018 0.00000 -0.00012 -0.00013 2.04869 A19 1.80664 -0.00008 0.00000 0.00024 0.00017 1.80681 A20 1.78035 0.00005 0.00000 -0.00164 -0.00165 1.77870 A21 1.57689 -0.00003 0.00000 0.00212 0.00220 1.57908 A22 2.08979 0.00005 0.00000 0.00113 0.00116 2.09095 A23 2.07666 -0.00003 0.00000 -0.00185 -0.00186 2.07480 A24 1.99685 0.00001 0.00000 0.00031 0.00030 1.99715 A25 1.58807 0.00003 0.00000 0.01520 0.01527 1.60334 A26 1.59412 0.00007 0.00000 -0.00957 -0.00952 1.58460 A27 1.52484 -0.00023 0.00000 -0.00886 -0.00898 1.51586 A28 2.26692 -0.00003 0.00000 0.00031 0.00030 2.26722 A29 2.12991 -0.00008 0.00000 -0.00034 -0.00032 2.12959 A30 1.88635 0.00011 0.00000 0.00003 0.00002 1.88637 A31 1.69648 0.00001 0.00000 -0.00049 -0.00054 1.69594 A32 1.86028 0.00018 0.00000 0.01431 0.01422 1.87450 A33 1.04571 -0.00022 0.00000 -0.01408 -0.01395 1.03176 A34 2.26749 -0.00005 0.00000 -0.00024 -0.00029 2.26720 A35 1.88769 0.00000 0.00000 -0.00047 -0.00049 1.88719 A36 2.12796 0.00004 0.00000 0.00076 0.00082 2.12877 A37 2.08651 -0.00007 0.00000 0.00007 0.00009 2.08660 A38 2.07305 -0.00004 0.00000 0.00239 0.00237 2.07543 A39 1.81322 0.00017 0.00000 -0.00205 -0.00215 1.81107 A40 1.99583 0.00007 0.00000 0.00114 0.00112 1.99695 A41 1.78988 -0.00007 0.00000 0.00074 0.00073 1.79061 A42 1.57557 -0.00003 0.00000 -0.00548 -0.00539 1.57018 A43 1.81240 0.00002 0.00000 -0.00253 -0.00256 1.80984 A44 2.09806 -0.00002 0.00000 0.00257 0.00256 2.10062 A45 2.06665 0.00000 0.00000 0.00099 0.00098 2.06763 A46 1.78363 -0.00004 0.00000 -0.00148 -0.00147 1.78216 A47 1.58535 0.00002 0.00000 -0.00506 -0.00504 1.58031 A48 1.98857 0.00002 0.00000 0.00114 0.00112 1.98969 A49 1.87844 0.00002 0.00000 0.00016 0.00017 1.87862 A50 2.26337 0.00021 0.00000 0.00033 0.00033 2.26369 A51 2.14135 -0.00023 0.00000 -0.00050 -0.00050 2.14085 A52 1.87754 0.00004 0.00000 0.00015 0.00017 1.87771 A53 2.26404 0.00008 0.00000 -0.00002 -0.00003 2.26401 A54 2.14159 -0.00012 0.00000 -0.00013 -0.00014 2.14145 A55 1.89466 -0.00017 0.00000 0.00012 0.00012 1.89478 D1 -1.12626 -0.00005 0.00000 0.02665 0.02680 -1.09946 D2 -1.65259 -0.00009 0.00000 -0.01220 -0.01230 -1.66489 D3 1.10390 -0.00013 0.00000 -0.00435 -0.00432 1.09958 D4 0.84571 -0.00004 0.00000 0.03103 0.03114 0.87685 D5 0.31938 -0.00008 0.00000 -0.00783 -0.00796 0.31142 D6 3.07587 -0.00013 0.00000 0.00003 0.00002 3.07589 D7 -2.83489 0.00003 0.00000 0.02797 0.02811 -2.80678 D8 2.92196 -0.00001 0.00000 -0.01088 -0.01099 2.91098 D9 -0.60473 -0.00005 0.00000 -0.00303 -0.00301 -0.60774 D10 0.01810 -0.00003 0.00000 0.01024 0.01022 0.02832 D11 2.19862 0.00001 0.00000 0.01088 0.01085 2.20948 D12 -2.07610 0.00003 0.00000 0.01153 0.01151 -2.06459 D13 -2.16722 -0.00001 0.00000 0.00980 0.00979 -2.15743 D14 0.01330 0.00003 0.00000 0.01044 0.01043 0.02373 D15 2.02177 0.00004 0.00000 0.01108 0.01108 2.03285 D16 2.10931 -0.00006 0.00000 0.00963 0.00963 2.11894 D17 -1.99335 -0.00001 0.00000 0.01027 0.01027 -1.98308 D18 0.01512 0.00000 0.00000 0.01092 0.01092 0.02603 D19 -1.99936 0.00006 0.00000 -0.04644 -0.04642 -2.04578 D20 0.26843 0.00004 0.00000 -0.04584 -0.04589 0.22255 D21 2.15409 0.00015 0.00000 -0.04551 -0.04545 2.10864 D22 -1.14065 0.00001 0.00000 -0.00330 -0.00344 -1.14409 D23 1.12715 -0.00001 0.00000 -0.00271 -0.00290 1.12424 D24 3.01280 0.00009 0.00000 -0.00237 -0.00246 3.01034 D25 1.88773 0.00007 0.00000 -0.02210 -0.02201 1.86572 D26 -2.12766 0.00005 0.00000 -0.02150 -0.02148 -2.14914 D27 -0.24200 0.00015 0.00000 -0.02117 -0.02104 -0.26304 D28 -1.12487 0.00001 0.00000 -0.00336 -0.00342 -1.12829 D29 -3.10197 0.00006 0.00000 -0.00094 -0.00098 -3.10295 D30 0.59684 0.00005 0.00000 -0.01051 -0.01056 0.58628 D31 1.55612 -0.00002 0.00000 -0.01010 -0.01018 1.54594 D32 -0.42098 0.00003 0.00000 -0.00768 -0.00774 -0.42872 D33 -3.00536 0.00002 0.00000 -0.01725 -0.01732 -3.02268 D34 1.63123 -0.00005 0.00000 0.00456 0.00465 1.63589 D35 -0.34587 0.00000 0.00000 0.00698 0.00709 -0.33878 D36 -2.93024 -0.00001 0.00000 -0.00259 -0.00249 -2.93273 D37 0.85055 0.00004 0.00000 -0.01276 -0.01284 0.83771 D38 -1.11401 0.00001 0.00000 -0.01144 -0.01146 -1.12547 D39 2.56209 -0.00006 0.00000 -0.01069 -0.01073 2.55136 D40 1.65745 0.00004 0.00000 -0.00426 -0.00434 1.65311 D41 -0.30711 0.00001 0.00000 -0.00295 -0.00296 -0.31007 D42 -2.91419 -0.00006 0.00000 -0.00220 -0.00223 -2.91643 D43 -1.12002 0.00006 0.00000 -0.00677 -0.00681 -1.12683 D44 -3.08458 0.00003 0.00000 -0.00545 -0.00544 -3.09002 D45 0.59152 -0.00003 0.00000 -0.00471 -0.00471 0.58681 D46 -1.70239 -0.00017 0.00000 -0.00865 -0.00856 -1.71095 D47 0.66146 -0.00014 0.00000 -0.00230 -0.00219 0.65927 D48 2.71599 -0.00018 0.00000 -0.00899 -0.00895 2.70704 D49 2.97505 -0.00009 0.00000 0.01198 0.01191 2.98696 D50 -0.94428 -0.00005 0.00000 0.01833 0.01827 -0.92601 D51 1.11024 -0.00010 0.00000 0.01163 0.01152 1.12176 D52 0.54424 -0.00007 0.00000 -0.01147 -0.01146 0.53278 D53 2.90809 -0.00003 0.00000 -0.00512 -0.00509 2.90300 D54 -1.32057 -0.00008 0.00000 -0.01181 -0.01185 -1.33242 D55 3.08309 0.00004 0.00000 -0.00486 -0.00488 3.07820 D56 -0.60924 -0.00001 0.00000 0.00260 0.00261 -0.60664 D57 1.10346 0.00004 0.00000 -0.00434 -0.00429 1.09917 D58 0.79804 -0.00002 0.00000 -0.01783 -0.01784 0.78020 D59 -2.89429 -0.00007 0.00000 -0.01037 -0.01035 -2.90464 D60 -1.18159 -0.00002 0.00000 -0.01731 -0.01724 -1.19883 D61 0.30624 0.00003 0.00000 -0.00731 -0.00727 0.29897 D62 2.89709 -0.00002 0.00000 0.00015 0.00022 2.89731 D63 -1.67339 0.00003 0.00000 -0.00678 -0.00668 -1.68006 D64 0.46789 0.00004 0.00000 0.00601 0.00577 0.47366 D65 -1.60455 -0.00019 0.00000 -0.01389 -0.01399 -1.61853 D66 1.52624 -0.00019 0.00000 -0.00895 -0.00907 1.51717 D67 2.08071 0.00014 0.00000 0.01784 0.01774 2.09845 D68 0.00828 -0.00010 0.00000 -0.00205 -0.00202 0.00626 D69 3.13906 -0.00009 0.00000 0.00289 0.00290 -3.14123 D70 -1.06217 0.00027 0.00000 0.01845 0.01832 -1.04385 D71 -3.13460 0.00003 0.00000 -0.00145 -0.00144 -3.13604 D72 -0.00382 0.00003 0.00000 0.00349 0.00348 -0.00034 D73 -1.58454 -0.00002 0.00000 0.00932 0.00932 -1.57522 D74 1.55025 -0.00005 0.00000 0.00845 0.00844 1.55869 D75 3.13623 0.00008 0.00000 -0.00310 -0.00311 3.13312 D76 -0.01217 0.00006 0.00000 -0.00397 -0.00398 -0.01615 D77 -0.00420 -0.00003 0.00000 -0.00364 -0.00364 -0.00784 D78 3.13059 -0.00006 0.00000 -0.00452 -0.00451 3.12608 D79 1.54387 -0.00009 0.00000 -0.00746 -0.00747 1.53640 D80 -1.59212 -0.00004 0.00000 -0.00686 -0.00687 -1.59899 D81 0.01061 -0.00002 0.00000 -0.00222 -0.00221 0.00840 D82 -3.12539 0.00003 0.00000 -0.00162 -0.00161 -3.12699 D83 -3.14075 -0.00002 0.00000 0.00224 0.00223 -3.13852 D84 0.00644 0.00003 0.00000 0.00284 0.00284 0.00927 D85 0.02260 -0.00003 0.00000 0.00981 0.00982 0.03242 D86 2.21635 -0.00006 0.00000 0.01089 0.01088 2.22723 D87 -2.06449 -0.00004 0.00000 0.01066 0.01065 -2.05384 D88 -2.16143 0.00000 0.00000 0.01031 0.01034 -2.15108 D89 0.03233 -0.00003 0.00000 0.01140 0.01140 0.04373 D90 2.03468 -0.00001 0.00000 0.01116 0.01117 2.04585 D91 2.11364 -0.00005 0.00000 0.01042 0.01044 2.12408 D92 -1.97580 -0.00008 0.00000 0.01150 0.01151 -1.96429 D93 0.02655 -0.00006 0.00000 0.01127 0.01127 0.03783 D94 0.01093 0.00002 0.00000 0.00219 0.00219 0.01312 D95 -3.12444 0.00004 0.00000 0.00299 0.00298 -3.12146 D96 -0.01317 0.00001 0.00000 -0.00014 -0.00014 -0.01331 D97 3.12330 -0.00004 0.00000 -0.00069 -0.00069 3.12261 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.117070 0.001800 NO RMS Displacement 0.023030 0.001200 NO Predicted change in Energy=-1.657159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941078 -1.369771 0.523318 2 6 0 -0.588793 -1.446318 0.196749 3 6 0 -1.000383 1.331137 0.757558 4 6 0 -2.252009 0.763416 0.983537 5 1 0 -2.691740 -1.554742 -0.240980 6 1 0 -2.252580 -1.633022 1.530361 7 1 0 -3.084789 1.014514 0.331649 8 1 0 -2.538010 0.511470 2.001242 9 6 0 2.436398 -0.261563 -2.409877 10 1 0 2.612445 -1.281602 -2.725454 11 6 0 1.640391 0.674487 -2.937757 12 1 0 0.985979 0.624579 -3.798571 13 1 0 -0.822362 1.769785 -0.225596 14 1 0 -0.327179 -1.394616 -0.861898 15 6 0 0.116681 0.999610 1.523761 16 1 0 1.084744 1.424356 1.271798 17 1 0 -0.016697 0.780727 2.579729 18 6 0 0.412630 -1.143303 1.118345 19 1 0 1.458551 -1.177429 0.824178 20 1 0 0.240226 -1.375907 2.165854 21 6 0 3.117302 0.326697 -1.221459 22 6 0 1.769378 1.910672 -2.115110 23 8 0 2.684513 1.645465 -1.096673 24 8 0 3.895673 -0.173030 -0.460290 25 8 0 1.222482 2.969559 -2.233903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393263 0.000000 3 C 2.869613 2.863244 0.000000 4 C 2.204306 2.875455 1.392818 0.000000 5 H 1.087134 2.150756 3.490855 2.658319 0.000000 6 H 1.086494 2.140459 3.309299 2.458035 1.826647 7 H 2.651344 3.507690 2.150906 1.086982 2.661479 8 H 2.465695 3.299784 2.140771 1.086738 3.052937 9 C 5.384613 4.165324 4.937692 5.877669 5.716137 10 H 5.594360 4.337548 5.657765 6.449932 5.863582 11 C 5.383768 4.392289 4.589143 5.525869 5.568611 12 H 5.587828 4.767715 5.020276 5.776885 5.561610 13 H 3.416022 3.252114 1.091190 2.125717 3.814091 14 H 2.126996 1.091718 3.241229 3.430408 2.449965 15 C 3.293816 2.870752 1.394564 2.440967 4.186437 16 H 4.186044 3.492452 2.149625 3.413775 5.042357 17 H 3.543544 3.311437 2.142638 2.746771 4.535049 18 C 2.438296 1.394275 2.872216 3.279337 3.413819 19 H 3.418332 2.158144 3.513360 4.190529 4.301377 20 H 2.730577 2.137663 3.294009 3.490818 3.797533 21 C 5.613329 4.346266 4.677685 5.820844 6.184345 22 C 5.611603 4.709038 4.032327 5.204744 5.951725 23 O 5.754313 4.684719 4.137081 5.429046 6.314874 24 O 6.038819 4.707801 5.264697 6.384008 6.734332 25 O 6.036569 5.356189 4.071167 5.224086 6.305726 6 7 8 9 10 6 H 0.000000 7 H 3.023067 0.000000 8 H 2.214056 1.827447 0.000000 9 C 6.276376 6.295064 6.693302 0.000000 10 H 6.473324 6.861231 7.216921 1.082156 0.000000 11 C 6.359552 5.756037 6.471424 1.337338 2.194595 12 H 6.631934 5.812221 6.787424 2.194865 2.725894 13 H 4.087543 2.449394 3.079873 4.417801 5.230502 14 H 3.080082 3.851346 4.088827 3.364135 3.482385 15 C 3.541778 3.416249 2.741104 4.737632 5.430340 16 H 4.533448 4.293816 3.806547 4.268960 5.063013 17 H 3.453481 3.810736 2.600801 5.656873 6.269813 18 C 2.740972 4.184137 3.496292 4.161905 4.430925 19 H 3.805096 5.068445 4.495593 3.500587 3.733927 20 H 2.585351 4.487109 3.362720 5.196369 5.437022 21 C 6.344182 6.430487 6.511720 1.490643 2.259094 22 C 6.482544 5.509325 6.120107 2.291376 3.357662 23 O 6.482644 5.976876 6.177198 2.328695 3.350499 24 O 6.625351 7.124905 6.922424 2.436845 2.829589 25 O 6.886908 5.381156 6.174137 3.456111 4.499554 11 12 13 14 15 11 C 0.000000 12 H 1.082473 0.000000 13 H 3.823696 4.165062 0.000000 14 H 3.530115 3.798103 3.265504 0.000000 15 C 4.725732 5.405881 2.129606 3.408914 0.000000 16 H 4.311775 5.134009 2.449197 3.806939 1.086757 17 H 5.761934 6.458518 3.081749 4.083296 1.086631 18 C 4.611260 5.256444 3.437653 2.128811 2.200914 19 H 4.197001 4.984012 3.871777 2.465533 2.651326 20 H 5.675511 6.335019 4.091883 3.080516 2.463865 21 C 2.290830 3.357496 4.312215 3.867383 4.122229 22 C 1.490482 2.258714 3.210487 4.109868 4.099125 23 O 2.328643 3.350743 3.615578 4.285732 3.725261 24 O 3.455781 4.499625 5.107784 4.414299 4.426322 25 O 2.436681 2.828966 3.107112 4.830100 4.384465 16 17 18 19 20 16 H 0.000000 17 H 1.827050 0.000000 18 C 2.658601 2.453947 0.000000 19 H 2.666342 3.015409 1.087037 0.000000 20 H 3.058434 2.210966 1.086786 1.823130 0.000000 21 C 3.398894 4.947436 3.866630 3.032900 4.759235 22 C 3.489466 5.148626 4.650027 4.274622 5.609506 23 O 2.866672 4.643301 4.224332 3.627862 5.074181 24 O 3.667845 5.045592 3.945263 2.932275 4.658952 25 O 3.833610 5.431170 5.367407 5.158013 6.261451 21 22 23 24 25 21 C 0.000000 22 C 2.263733 0.000000 23 O 1.393566 1.394641 0.000000 24 O 1.197901 3.406079 2.275701 0.000000 25 O 3.405892 1.197685 2.276851 4.490826 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.224552 -0.533861 -1.176475 2 6 0 -1.993445 -1.137073 -0.928094 3 6 0 -1.930867 1.231399 0.679572 4 6 0 -3.188891 1.274583 0.083374 5 1 0 -3.436567 -0.126767 -2.161962 6 1 0 -4.100163 -0.890313 -0.641016 7 1 0 -3.418521 2.054901 -0.637669 8 1 0 -4.047475 0.912781 0.642776 9 6 0 2.152169 -0.825134 -1.185982 10 1 0 2.210140 -1.676041 -1.852060 11 6 0 2.055151 0.478851 -1.466486 12 1 0 2.007211 0.981437 -2.424012 13 1 0 -1.129734 1.790695 0.193702 14 1 0 -1.181776 -0.920706 -1.625395 15 6 0 -1.560993 0.219282 1.564796 16 1 0 -0.548442 0.195316 1.958760 17 1 0 -2.312112 -0.196490 2.230920 18 6 0 -1.641587 -1.605614 0.337081 19 1 0 -0.659805 -2.039522 0.508768 20 1 0 -2.422256 -2.012379 0.974421 21 6 0 2.173732 -0.979095 0.296532 22 6 0 2.009037 1.228035 -0.178800 23 8 0 2.095147 0.295438 0.854578 24 8 0 2.236515 -1.973338 0.961744 25 8 0 1.910959 2.405255 0.018636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0776740 0.4759948 0.4187862 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.8526595680 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001215 -0.000113 0.000105 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834309022 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.000183120 -0.000215320 -0.000212215 2 6 0.000363843 -0.000237787 0.000523442 3 6 -0.000108736 -0.000192719 0.000122930 4 6 0.000017771 0.000385684 -0.000087016 5 1 -0.000010622 0.000045722 0.000011233 6 1 0.000035680 -0.000139837 0.000012778 7 1 -0.000017684 0.000071587 -0.000018853 8 1 -0.000051860 0.000041298 0.000027965 9 6 -0.000588512 0.001452432 -0.000985606 10 1 -0.000181873 -0.000060928 0.000023757 11 6 0.000908437 -0.001218557 0.000462361 12 1 0.000247231 -0.000092916 0.000073367 13 1 0.000206475 0.000037901 0.000061165 14 1 -0.000126628 0.000128137 -0.000000175 15 6 -0.000023315 0.000442649 0.000072639 16 1 0.000049212 -0.000005362 0.000064020 17 1 -0.000141386 -0.000064953 -0.000038181 18 6 -0.000019045 -0.000289689 -0.000137352 19 1 -0.000043180 0.000120403 -0.000165947 20 1 0.000111936 -0.000015287 0.000021154 21 6 -0.000430298 -0.000024958 -0.000270232 22 6 -0.000280467 -0.000241385 -0.000009279 23 8 -0.000044272 0.000025395 0.000030076 24 8 0.000327014 -0.000145174 0.000368590 25 8 -0.000016600 0.000193663 0.000049379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001452432 RMS 0.000328319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001532333 RMS 0.000149483 Search for a saddle point. Step number 148 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 128 130 131 132 133 134 135 136 137 138 139 141 142 143 144 146 147 148 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01888 0.00020 0.00059 0.00295 0.00535 Eigenvalues --- 0.00770 0.01206 0.01325 0.01424 0.01539 Eigenvalues --- 0.01790 0.02444 0.02703 0.03012 0.03330 Eigenvalues --- 0.03964 0.04063 0.04191 0.04412 0.04503 Eigenvalues --- 0.05092 0.05161 0.05307 0.05425 0.05622 Eigenvalues --- 0.05677 0.05941 0.06059 0.06438 0.06830 Eigenvalues --- 0.07062 0.07112 0.07750 0.09382 0.09998 Eigenvalues --- 0.10280 0.10673 0.10847 0.13705 0.14129 Eigenvalues --- 0.15840 0.17003 0.17564 0.18816 0.22051 Eigenvalues --- 0.24127 0.27300 0.28099 0.28174 0.28262 Eigenvalues --- 0.28584 0.28903 0.29085 0.29245 0.29368 Eigenvalues --- 0.29371 0.29395 0.29886 0.31706 0.32508 Eigenvalues --- 0.33217 0.36908 0.38403 0.42474 0.43633 Eigenvalues --- 0.44242 0.73640 0.80725 4.46375 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D20 D21 1 0.47886 -0.29562 0.19017 0.18091 0.17950 D33 D19 D45 D39 D4 1 0.17621 0.17090 -0.16202 -0.15785 -0.14877 RFO step: Lambda0=1.212810101D-07 Lambda=-4.62931028D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03821872 RMS(Int)= 0.00083565 Iteration 2 RMS(Cart)= 0.00137349 RMS(Int)= 0.00016141 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00016141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00016 0.00000 -0.00056 -0.00053 2.63236 R2 4.16553 0.00033 0.00000 -0.00204 -0.00189 4.16365 R3 2.05439 -0.00001 0.00000 0.00006 0.00006 2.05444 R4 2.05318 0.00003 0.00000 -0.00013 -0.00013 2.05305 R5 7.87132 0.00008 0.00000 0.01805 0.01813 7.88945 R6 2.06305 -0.00002 0.00000 -0.00009 -0.00009 2.06296 R7 2.63480 -0.00012 0.00000 0.00237 0.00248 2.63728 R8 2.63204 -0.00008 0.00000 -0.00101 -0.00098 2.63106 R9 8.67222 0.00007 0.00000 0.21007 0.20983 8.88206 R10 2.06205 -0.00001 0.00000 0.00013 0.00013 2.06218 R11 2.63534 -0.00004 0.00000 0.00464 0.00461 2.63996 R12 2.05410 0.00004 0.00000 -0.00015 -0.00015 2.05395 R13 2.05364 0.00003 0.00000 0.00009 0.00009 2.05373 R14 2.04498 0.00002 0.00000 0.00047 0.00047 2.04545 R15 2.52720 -0.00153 0.00000 0.00053 0.00058 2.52778 R16 2.81691 0.00003 0.00000 0.00020 0.00016 2.81707 R17 2.04558 -0.00021 0.00000 -0.00092 -0.00092 2.04466 R18 2.81660 0.00003 0.00000 0.00020 0.00031 2.81691 R19 2.05367 0.00003 0.00000 0.00009 0.00009 2.05376 R20 2.05344 -0.00001 0.00000 0.00012 0.00012 2.05356 R21 4.15913 0.00034 0.00000 -0.01669 -0.01653 4.14259 R22 2.05420 0.00000 0.00000 -0.00009 -0.00009 2.05412 R23 2.05373 0.00001 0.00000 0.00021 0.00021 2.05393 R24 2.63346 -0.00012 0.00000 0.00056 0.00042 2.63388 R25 2.26371 0.00051 0.00000 0.00030 0.00030 2.26401 R26 2.63549 -0.00015 0.00000 -0.00013 -0.00018 2.63531 R27 2.26330 0.00017 0.00000 0.00030 0.00030 2.26360 A1 1.81214 -0.00007 0.00000 0.00115 0.00125 1.81340 A2 2.08984 0.00001 0.00000 0.00011 0.00002 2.08987 A3 2.07397 -0.00002 0.00000 0.00003 0.00009 2.07406 A4 1.78650 -0.00003 0.00000 0.00297 0.00305 1.78955 A5 1.57132 0.00012 0.00000 -0.00290 -0.00305 1.56827 A6 1.99592 -0.00001 0.00000 -0.00094 -0.00092 1.99500 A7 2.56070 -0.00011 0.00000 0.00821 0.00774 2.56843 A8 2.04573 -0.00016 0.00000 0.00088 0.00139 2.04711 A9 2.12969 0.00012 0.00000 -0.00229 -0.00271 2.12698 A10 0.65286 0.00006 0.00000 -0.01762 -0.01734 0.63552 A11 1.40015 -0.00005 0.00000 0.01453 0.01470 1.41485 A12 2.04716 0.00001 0.00000 0.00042 0.00033 2.04749 A13 2.20115 0.00003 0.00000 -0.01812 -0.01817 2.18298 A14 2.04501 0.00001 0.00000 0.00012 0.00052 2.04553 A15 2.13385 0.00012 0.00000 -0.00119 -0.00148 2.13237 A16 0.70461 0.00000 0.00000 0.01633 0.01651 0.72112 A17 1.51823 -0.00010 0.00000 -0.00510 -0.00523 1.51300 A18 2.04869 -0.00012 0.00000 -0.00117 -0.00132 2.04736 A19 1.80681 -0.00001 0.00000 -0.00178 -0.00165 1.80515 A20 1.77870 0.00002 0.00000 -0.00270 -0.00274 1.77596 A21 1.57908 0.00004 0.00000 0.00424 0.00416 1.58324 A22 2.09095 -0.00001 0.00000 0.00026 0.00029 2.09124 A23 2.07480 -0.00001 0.00000 0.00038 0.00031 2.07510 A24 1.99715 -0.00001 0.00000 -0.00036 -0.00035 1.99680 A25 1.60334 0.00002 0.00000 0.01664 0.01693 1.62027 A26 1.58460 0.00008 0.00000 0.00153 0.00150 1.58610 A27 1.51586 -0.00024 0.00000 -0.02015 -0.02047 1.49539 A28 2.26722 -0.00011 0.00000 0.00062 0.00036 2.26758 A29 2.12959 -0.00007 0.00000 -0.00053 -0.00049 2.12911 A30 1.88637 0.00017 0.00000 -0.00009 0.00012 1.88649 A31 1.69594 0.00011 0.00000 -0.02570 -0.02567 1.67027 A32 1.87450 0.00011 0.00000 0.03495 0.03464 1.90914 A33 1.03176 -0.00025 0.00000 -0.02068 -0.02016 1.01160 A34 2.26720 -0.00014 0.00000 0.00098 0.00111 2.26831 A35 1.88719 0.00016 0.00000 -0.00002 -0.00034 1.88685 A36 2.12877 -0.00003 0.00000 -0.00099 -0.00080 2.12797 A37 2.08660 0.00000 0.00000 -0.00217 -0.00218 2.08442 A38 2.07543 0.00000 0.00000 -0.00063 -0.00064 2.07478 A39 1.81107 -0.00005 0.00000 0.00287 0.00286 1.81392 A40 1.99695 0.00002 0.00000 -0.00088 -0.00088 1.99607 A41 1.79061 -0.00002 0.00000 0.00229 0.00234 1.79296 A42 1.57018 0.00004 0.00000 0.00195 0.00191 1.57209 A43 1.80984 -0.00002 0.00000 0.00138 0.00159 1.81144 A44 2.10062 -0.00001 0.00000 0.00058 0.00053 2.10115 A45 2.06763 0.00001 0.00000 -0.00274 -0.00277 2.06486 A46 1.78216 -0.00004 0.00000 -0.00136 -0.00138 1.78078 A47 1.58031 0.00003 0.00000 0.00508 0.00492 1.58523 A48 1.98969 0.00002 0.00000 -0.00049 -0.00047 1.98922 A49 1.87862 -0.00005 0.00000 -0.00002 -0.00004 1.87857 A50 2.26369 0.00011 0.00000 -0.00042 -0.00041 2.26329 A51 2.14085 -0.00007 0.00000 0.00043 0.00044 2.14129 A52 1.87771 -0.00003 0.00000 0.00013 0.00033 1.87804 A53 2.26401 0.00013 0.00000 0.00019 0.00009 2.26409 A54 2.14145 -0.00010 0.00000 -0.00031 -0.00041 2.14104 A55 1.89478 -0.00026 0.00000 0.00000 -0.00005 1.89473 D1 -1.09946 0.00005 0.00000 -0.05676 -0.05687 -1.15632 D2 -1.66489 0.00010 0.00000 -0.00578 -0.00598 -1.67087 D3 1.09958 0.00001 0.00000 -0.00864 -0.00881 1.09077 D4 0.87685 -0.00003 0.00000 -0.05211 -0.05209 0.82475 D5 0.31142 0.00002 0.00000 -0.00114 -0.00121 0.31021 D6 3.07589 -0.00007 0.00000 -0.00399 -0.00404 3.07185 D7 -2.80678 -0.00005 0.00000 -0.05401 -0.05401 -2.86079 D8 2.91098 0.00000 0.00000 -0.00303 -0.00313 2.90785 D9 -0.60774 -0.00009 0.00000 -0.00589 -0.00596 -0.61370 D10 0.02832 -0.00004 0.00000 0.01495 0.01483 0.04315 D11 2.20948 -0.00004 0.00000 0.01329 0.01326 2.22274 D12 -2.06459 -0.00004 0.00000 0.01362 0.01359 -2.05101 D13 -2.15743 -0.00001 0.00000 0.01295 0.01285 -2.14458 D14 0.02373 -0.00001 0.00000 0.01129 0.01128 0.03501 D15 2.03285 0.00000 0.00000 0.01163 0.01160 2.04445 D16 2.11894 -0.00003 0.00000 0.01432 0.01423 2.13317 D17 -1.98308 -0.00003 0.00000 0.01265 0.01266 -1.97042 D18 0.02603 -0.00003 0.00000 0.01299 0.01298 0.03902 D19 -2.04578 0.00009 0.00000 -0.00694 -0.00689 -2.05268 D20 0.22255 -0.00001 0.00000 -0.00548 -0.00553 0.21702 D21 2.10864 0.00016 0.00000 -0.00559 -0.00538 2.10327 D22 -1.14409 0.00001 0.00000 -0.07997 -0.08027 -1.22436 D23 1.12424 -0.00010 0.00000 -0.07851 -0.07891 1.04534 D24 3.01034 0.00008 0.00000 -0.07862 -0.07876 2.93158 D25 1.86572 0.00005 0.00000 -0.04187 -0.04194 1.82378 D26 -2.14914 -0.00005 0.00000 -0.04041 -0.04057 -2.18971 D27 -0.26304 0.00012 0.00000 -0.04052 -0.04042 -0.30346 D28 -1.12829 0.00005 0.00000 -0.00682 -0.00666 -1.13494 D29 -3.10295 0.00012 0.00000 -0.00641 -0.00637 -3.10932 D30 0.58628 0.00008 0.00000 -0.00090 -0.00081 0.58547 D31 1.54594 -0.00005 0.00000 0.01840 0.01829 1.56423 D32 -0.42872 0.00002 0.00000 0.01881 0.01858 -0.41014 D33 -3.02268 -0.00002 0.00000 0.02432 0.02414 -2.99854 D34 1.63589 -0.00007 0.00000 -0.00958 -0.00927 1.62662 D35 -0.33878 0.00000 0.00000 -0.00917 -0.00899 -0.34776 D36 -2.93273 -0.00004 0.00000 -0.00366 -0.00343 -2.93616 D37 0.83771 -0.00002 0.00000 -0.03189 -0.03182 0.80589 D38 -1.12547 -0.00004 0.00000 -0.02734 -0.02734 -1.15282 D39 2.55136 0.00001 0.00000 -0.02779 -0.02776 2.52360 D40 1.65311 -0.00002 0.00000 -0.01194 -0.01194 1.64118 D41 -0.31007 -0.00004 0.00000 -0.00739 -0.00746 -0.31753 D42 -2.91643 0.00002 0.00000 -0.00784 -0.00788 -2.92430 D43 -1.12683 -0.00001 0.00000 -0.00468 -0.00459 -1.13143 D44 -3.09002 -0.00002 0.00000 -0.00014 -0.00012 -3.09014 D45 0.58681 0.00003 0.00000 -0.00059 -0.00053 0.58628 D46 -1.71095 -0.00004 0.00000 -0.02000 -0.01982 -1.73077 D47 0.65927 -0.00008 0.00000 -0.01617 -0.01628 0.64299 D48 2.70704 -0.00018 0.00000 -0.03610 -0.03644 2.67060 D49 2.98696 -0.00003 0.00000 -0.05296 -0.05255 2.93440 D50 -0.92601 -0.00007 0.00000 -0.04913 -0.04901 -0.97502 D51 1.12176 -0.00016 0.00000 -0.06905 -0.06917 1.05259 D52 0.53278 0.00004 0.00000 -0.03547 -0.03525 0.49752 D53 2.90300 0.00000 0.00000 -0.03163 -0.03171 2.87129 D54 -1.33242 -0.00010 0.00000 -0.05156 -0.05187 -1.38429 D55 3.07820 0.00001 0.00000 -0.00444 -0.00448 3.07373 D56 -0.60664 0.00005 0.00000 -0.01209 -0.01212 -0.61876 D57 1.09917 0.00008 0.00000 -0.00829 -0.00838 1.09079 D58 0.78020 0.00000 0.00000 0.02342 0.02346 0.80367 D59 -2.90464 0.00004 0.00000 0.01576 0.01582 -2.88882 D60 -1.19883 0.00007 0.00000 0.01957 0.01956 -1.17927 D61 0.29897 0.00000 0.00000 0.00258 0.00251 0.30149 D62 2.89731 0.00004 0.00000 -0.00507 -0.00513 2.89218 D63 -1.68006 0.00006 0.00000 -0.00127 -0.00139 -1.68145 D64 0.47366 0.00001 0.00000 0.00894 0.00825 0.48191 D65 -1.61853 -0.00018 0.00000 -0.01556 -0.01587 -1.63441 D66 1.51717 -0.00023 0.00000 -0.02069 -0.02104 1.49613 D67 2.09845 0.00011 0.00000 0.03197 0.03164 2.13008 D68 0.00626 -0.00008 0.00000 0.00747 0.00751 0.01376 D69 -3.14123 -0.00013 0.00000 0.00234 0.00234 -3.13888 D70 -1.04385 0.00023 0.00000 0.02964 0.02930 -1.01455 D71 -3.13604 0.00004 0.00000 0.00514 0.00517 -3.13087 D72 -0.00034 -0.00001 0.00000 0.00000 0.00001 -0.00033 D73 -1.57522 0.00000 0.00000 0.00536 0.00549 -1.56973 D74 1.55869 -0.00004 0.00000 0.00433 0.00445 1.56315 D75 3.13312 0.00011 0.00000 -0.00172 -0.00174 3.13138 D76 -0.01615 0.00008 0.00000 -0.00274 -0.00278 -0.01893 D77 -0.00784 0.00000 0.00000 0.00039 0.00037 -0.00747 D78 3.12608 -0.00003 0.00000 -0.00063 -0.00067 3.12541 D79 1.53640 -0.00004 0.00000 -0.03899 -0.03907 1.49733 D80 -1.59899 -0.00004 0.00000 -0.04064 -0.04071 -1.63970 D81 0.00840 0.00001 0.00000 -0.00040 -0.00038 0.00802 D82 -3.12699 0.00002 0.00000 -0.00205 -0.00202 -3.12901 D83 -3.13852 -0.00003 0.00000 -0.00503 -0.00504 3.13963 D84 0.00927 -0.00003 0.00000 -0.00668 -0.00668 0.00260 D85 0.03242 -0.00007 0.00000 0.01641 0.01640 0.04881 D86 2.22723 -0.00011 0.00000 0.01704 0.01707 2.24430 D87 -2.05384 -0.00009 0.00000 0.01761 0.01762 -2.03622 D88 -2.15108 -0.00004 0.00000 0.01652 0.01649 -2.13460 D89 0.04373 -0.00008 0.00000 0.01715 0.01716 0.06089 D90 2.04585 -0.00005 0.00000 0.01771 0.01771 2.06355 D91 2.12408 -0.00007 0.00000 0.01670 0.01668 2.14076 D92 -1.96429 -0.00010 0.00000 0.01733 0.01735 -1.94694 D93 0.03783 -0.00008 0.00000 0.01790 0.01790 0.05572 D94 0.01312 0.00001 0.00000 -0.00064 -0.00061 0.01251 D95 -3.12146 0.00003 0.00000 0.00030 0.00034 -3.12111 D96 -0.01331 -0.00001 0.00000 0.00064 0.00061 -0.01270 D97 3.12261 -0.00001 0.00000 0.00215 0.00211 3.12472 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.176018 0.001800 NO RMS Displacement 0.039006 0.001200 NO Predicted change in Energy=-2.614302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.943468 -1.351020 0.496500 2 6 0 -0.588794 -1.420185 0.179517 3 6 0 -1.005463 1.339176 0.813944 4 6 0 -2.255341 0.764332 1.028086 5 1 0 -2.687801 -1.511499 -0.279479 6 1 0 -2.264410 -1.645585 1.491765 7 1 0 -3.090815 1.032940 0.386842 8 1 0 -2.537591 0.482743 2.039100 9 6 0 2.468121 -0.271673 -2.421661 10 1 0 2.672190 -1.292398 -2.718436 11 6 0 1.672216 0.643534 -2.985771 12 1 0 1.040971 0.570561 -3.861501 13 1 0 -0.828368 1.799686 -0.159409 14 1 0 -0.316553 -1.338417 -0.874496 15 6 0 0.115421 0.985094 1.568839 16 1 0 1.082726 1.414861 1.322340 17 1 0 -0.014414 0.747157 2.621187 18 6 0 0.403288 -1.141366 1.120632 19 1 0 1.452737 -1.173575 0.839259 20 1 0 0.216321 -1.401751 2.159180 21 6 0 3.103997 0.344154 -1.222208 22 6 0 1.756605 1.892722 -2.176802 23 8 0 2.645308 1.656950 -1.128288 24 8 0 3.867547 -0.132555 -0.431580 25 8 0 1.197343 2.941284 -2.327048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392984 0.000000 3 C 2.866667 2.861850 0.000000 4 C 2.203307 2.875684 1.392299 0.000000 5 H 1.087165 2.150546 3.485998 2.660104 0.000000 6 H 1.086427 2.140207 3.309560 2.454135 1.826074 7 H 2.647961 3.510116 2.150556 1.086905 2.660935 8 H 2.468863 3.298029 2.140537 1.086788 3.061923 9 C 5.398404 4.174917 5.012960 5.940131 5.719234 10 H 5.625259 4.364456 5.738295 6.522816 5.892878 11 C 5.401632 4.403425 4.700183 5.617058 5.565782 12 H 5.620634 4.790515 5.161246 5.900109 5.574011 13 H 3.405967 3.246511 1.091260 2.125642 3.799454 14 H 2.127590 1.091670 3.239588 3.435152 2.450881 15 C 3.293382 2.865571 1.397004 2.441651 4.184173 16 H 4.182100 3.483892 2.150518 3.413570 5.034509 17 H 3.554981 3.314971 2.144479 2.749548 4.545590 18 C 2.437367 1.395587 2.869098 3.272393 3.413523 19 H 3.418066 2.159612 3.515296 4.188195 4.302304 20 H 2.726127 2.137198 3.288632 3.475687 3.793814 21 C 5.595040 4.326017 4.692936 5.827767 6.154438 22 C 5.599906 4.693451 4.108527 5.257402 5.911116 23 O 5.722297 4.651723 4.147455 5.427990 6.261118 24 O 6.009483 4.678719 5.240568 6.358049 6.700538 25 O 6.021710 5.338123 4.157516 5.283661 6.254131 6 7 8 9 10 6 H 0.000000 7 H 3.013021 0.000000 8 H 2.214494 1.827220 0.000000 9 C 6.292804 6.363291 6.747198 0.000000 10 H 6.497734 6.947098 7.275101 1.082404 0.000000 11 C 6.386346 5.849155 6.557260 1.337643 2.195279 12 H 6.670405 5.944230 6.901516 2.195280 2.727286 13 H 4.081481 2.450501 3.080459 4.502793 5.325740 14 H 3.080209 3.861455 4.091292 3.359475 3.512096 15 C 3.548240 3.417507 2.740798 4.799870 5.486780 16 H 4.538540 4.294120 3.806479 4.333735 5.116983 17 H 3.473225 3.812901 2.602914 5.712383 6.315790 18 C 2.740180 4.180288 3.482827 4.191389 4.461969 19 H 3.803385 5.071218 4.483940 3.532425 3.762761 20 H 2.580489 4.472813 3.339127 5.227981 5.462086 21 C 6.335968 6.437326 6.517887 1.490728 2.259083 22 C 6.492038 5.550583 6.180776 2.291467 3.358073 23 O 6.471225 5.965578 6.186563 2.328905 3.350813 24 O 6.602228 7.102605 6.892652 2.436836 2.829103 25 O 6.899741 5.421741 6.249592 3.456431 4.500269 11 12 13 14 15 11 C 0.000000 12 H 1.081988 0.000000 13 H 3.946888 4.325583 0.000000 14 H 3.512950 3.795955 3.258986 0.000000 15 C 4.825427 5.524226 2.130995 3.399292 0.000000 16 H 4.416136 5.252313 2.448663 3.790067 1.086803 17 H 5.856060 6.570409 3.082540 4.081753 1.086696 18 C 4.653879 5.306504 3.435879 2.130149 2.192165 19 H 4.240390 5.030776 3.878280 2.468707 2.642073 20 H 5.724801 6.388949 4.088573 3.080772 2.460835 21 C 2.291240 3.357559 4.325691 3.827807 4.139122 22 C 1.490645 2.257976 3.280337 4.053917 4.188926 23 O 2.328983 3.350312 3.609089 4.220102 3.758486 24 O 3.456253 4.499807 5.085199 4.376868 4.396506 25 O 2.437021 2.828308 3.178900 4.766301 4.491678 16 17 18 19 20 16 H 0.000000 17 H 1.826622 0.000000 18 C 2.652662 2.447991 0.000000 19 H 2.658998 3.002834 1.086992 0.000000 20 H 3.063374 2.210090 1.086895 1.822905 0.000000 21 C 3.421502 4.965741 3.871627 3.046277 4.777095 22 C 3.595338 5.241138 4.680836 4.311743 5.659220 23 O 2.916479 4.686194 4.232596 3.647648 5.105201 24 O 3.636751 5.016265 3.927869 2.920628 4.653424 25 O 3.957416 5.546853 5.402319 5.198344 6.320649 21 22 23 24 25 21 C 0.000000 22 C 2.263797 0.000000 23 O 1.393790 1.394548 0.000000 24 O 1.198062 3.406409 2.276312 0.000000 25 O 3.406037 1.197843 2.276652 4.491244 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.189664 -0.470058 -1.245725 2 6 0 -1.966513 -1.082714 -0.983128 3 6 0 -1.971669 1.205038 0.736275 4 6 0 -3.213607 1.266650 0.109942 5 1 0 -3.367008 -0.014005 -2.216545 6 1 0 -4.083230 -0.855763 -0.762924 7 1 0 -3.433001 2.080344 -0.576447 8 1 0 -4.082731 0.868392 0.626779 9 6 0 2.196403 -0.826612 -1.168805 10 1 0 2.272887 -1.678339 -1.832363 11 6 0 2.123991 0.478648 -1.452249 12 1 0 2.113821 0.982371 -2.409777 13 1 0 -1.161963 1.790170 0.297134 14 1 0 -1.130108 -0.831720 -1.638240 15 6 0 -1.615431 0.149981 1.579820 16 1 0 -0.611780 0.113899 1.995181 17 1 0 -2.378270 -0.297717 2.211128 18 6 0 -1.660733 -1.609226 0.272637 19 1 0 -0.687378 -2.055534 0.459564 20 1 0 -2.465890 -2.043919 0.859241 21 6 0 2.159385 -0.981109 0.313433 22 6 0 2.036378 1.227804 -0.166515 23 8 0 2.072376 0.294270 0.868850 24 8 0 2.185488 -1.976530 0.979623 25 8 0 1.945060 2.406187 0.028172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0743534 0.4708533 0.4173860 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 751.6038339491 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.009463 0.006167 0.001513 Ang= -1.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834326403 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003919 -0.000913960 -0.000364152 2 6 0.000342511 -0.000281933 0.000981493 3 6 0.000671671 -0.000760232 0.000750530 4 6 0.000137559 0.001259404 -0.000222438 5 1 -0.000017489 0.000140451 -0.000037032 6 1 0.000063966 -0.000079523 0.000089473 7 1 -0.000074305 0.000092287 -0.000081036 8 1 0.000032419 -0.000122742 0.000010218 9 6 -0.000578376 0.001515595 -0.001321308 10 1 -0.000336082 0.000066003 0.000097922 11 6 0.001007159 -0.001329208 0.001249141 12 1 0.000245739 -0.000134446 -0.000331883 13 1 0.000180941 0.000073305 0.000093448 14 1 -0.000136594 0.000159463 -0.000004938 15 6 -0.000797423 0.000327039 -0.000474701 16 1 0.000081809 0.000000085 0.000012090 17 1 -0.000201677 0.000030832 -0.000030581 18 6 -0.000299124 0.000122385 -0.000385474 19 1 -0.000018267 0.000198393 -0.000237166 20 1 0.000186382 -0.000121851 -0.000001228 21 6 -0.000400972 0.000019016 -0.000207150 22 6 -0.000345879 0.000048755 -0.000014744 23 8 0.000052525 -0.000253660 0.000093485 24 8 0.000184345 0.000052708 0.000235048 25 8 0.000015245 -0.000108167 0.000100984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515595 RMS 0.000469175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001886006 RMS 0.000209871 Search for a saddle point. Step number 149 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 135 136 138 139 140 141 142 143 144 145 146 147 148 149 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01865 0.00034 0.00037 0.00280 0.00526 Eigenvalues --- 0.00765 0.01196 0.01328 0.01439 0.01532 Eigenvalues --- 0.01779 0.02436 0.02701 0.03001 0.03332 Eigenvalues --- 0.03963 0.04062 0.04193 0.04405 0.04502 Eigenvalues --- 0.05090 0.05160 0.05306 0.05430 0.05603 Eigenvalues --- 0.05673 0.05921 0.06058 0.06440 0.06828 Eigenvalues --- 0.07071 0.07113 0.07710 0.09386 0.09989 Eigenvalues --- 0.10288 0.10664 0.10811 0.13713 0.14097 Eigenvalues --- 0.15772 0.17009 0.17553 0.18810 0.22047 Eigenvalues --- 0.24113 0.27248 0.28098 0.28174 0.28262 Eigenvalues --- 0.28584 0.28903 0.29085 0.29246 0.29367 Eigenvalues --- 0.29371 0.29394 0.29877 0.31704 0.32509 Eigenvalues --- 0.33230 0.36911 0.38397 0.42469 0.43616 Eigenvalues --- 0.44233 0.73656 0.80724 4.45495 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D20 D21 1 0.47643 -0.29759 0.21858 0.18300 0.18090 D33 D19 D39 D45 D4 1 0.17851 0.17202 -0.16355 -0.16173 -0.15848 RFO step: Lambda0=5.180823881D-06 Lambda=-5.29590617D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03017806 RMS(Int)= 0.00041122 Iteration 2 RMS(Cart)= 0.00046241 RMS(Int)= 0.00018281 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00005 0.00000 -0.00006 -0.00014 2.63222 R2 4.16365 0.00072 0.00000 0.00543 0.00561 4.16925 R3 2.05444 0.00002 0.00000 0.00000 0.00000 2.05444 R4 2.05305 0.00008 0.00000 0.00023 0.00023 2.05328 R5 7.88945 0.00008 0.00000 -0.08944 -0.08950 7.79995 R6 2.06296 -0.00002 0.00000 -0.00011 -0.00011 2.06284 R7 2.63728 -0.00047 0.00000 -0.00355 -0.00360 2.63367 R8 2.63106 -0.00040 0.00000 -0.00061 -0.00045 2.63061 R9 8.88206 -0.00014 0.00000 0.00119 0.00130 8.88336 R10 2.06218 -0.00002 0.00000 -0.00003 -0.00003 2.06215 R11 2.63996 -0.00101 0.00000 -0.00629 -0.00641 2.63355 R12 2.05395 0.00013 0.00000 0.00041 0.00041 2.05436 R13 2.05373 0.00003 0.00000 0.00009 0.00009 2.05382 R14 2.04545 -0.00015 0.00000 -0.00069 -0.00069 2.04475 R15 2.52778 -0.00189 0.00000 0.00076 0.00088 2.52865 R16 2.81707 0.00002 0.00000 -0.00056 -0.00058 2.81648 R17 2.04466 0.00013 0.00000 0.00088 0.00088 2.04554 R18 2.81691 0.00004 0.00000 -0.00025 -0.00026 2.81665 R19 2.05376 0.00007 0.00000 -0.00002 -0.00002 2.05374 R20 2.05356 -0.00001 0.00000 -0.00038 -0.00038 2.05318 R21 4.14259 0.00017 0.00000 0.01836 0.01801 4.16060 R22 2.05412 0.00004 0.00000 -0.00041 -0.00041 2.05370 R23 2.05393 0.00000 0.00000 -0.00010 -0.00010 2.05383 R24 2.63388 -0.00042 0.00000 -0.00230 -0.00226 2.63162 R25 2.26401 0.00025 0.00000 0.00166 0.00166 2.26566 R26 2.63531 -0.00018 0.00000 0.00062 0.00068 2.63599 R27 2.26360 -0.00012 0.00000 0.00013 0.00013 2.26373 A1 1.81340 -0.00024 0.00000 -0.00209 -0.00257 1.81083 A2 2.08987 0.00002 0.00000 -0.00025 -0.00015 2.08972 A3 2.07406 0.00002 0.00000 0.00108 0.00109 2.07515 A4 1.78955 0.00004 0.00000 0.00051 0.00056 1.79011 A5 1.56827 0.00013 0.00000 -0.00191 -0.00157 1.56670 A6 1.99500 0.00001 0.00000 0.00107 0.00102 1.99602 A7 2.56843 -0.00003 0.00000 -0.02684 -0.02774 2.54069 A8 2.04711 -0.00017 0.00000 -0.00083 -0.00132 2.04579 A9 2.12698 0.00019 0.00000 0.00400 0.00464 2.13162 A10 0.63552 0.00012 0.00000 -0.03470 -0.03513 0.60040 A11 1.41485 -0.00020 0.00000 0.03550 0.03585 1.45070 A12 2.04749 -0.00007 0.00000 0.00007 -0.00004 2.04746 A13 2.18298 0.00007 0.00000 -0.03449 -0.03486 2.14812 A14 2.04553 -0.00003 0.00000 0.00040 0.00008 2.04561 A15 2.13237 0.00023 0.00000 0.00160 0.00208 2.13445 A16 0.72112 0.00003 0.00000 -0.00450 -0.00380 0.71732 A17 1.51300 -0.00020 0.00000 0.03118 0.03134 1.54434 A18 2.04736 -0.00018 0.00000 0.00115 0.00095 2.04831 A19 1.80515 0.00000 0.00000 0.00069 0.00053 1.80569 A20 1.77596 0.00005 0.00000 0.00066 0.00059 1.77656 A21 1.58324 -0.00008 0.00000 -0.00455 -0.00436 1.57889 A22 2.09124 0.00003 0.00000 0.00166 0.00168 2.09292 A23 2.07510 -0.00004 0.00000 -0.00124 -0.00122 2.07388 A24 1.99680 0.00003 0.00000 0.00102 0.00100 1.99781 A25 1.62027 0.00003 0.00000 0.00511 0.00525 1.62551 A26 1.58610 0.00009 0.00000 0.00978 0.00977 1.59587 A27 1.49539 -0.00028 0.00000 -0.01555 -0.01572 1.47967 A28 2.26758 -0.00010 0.00000 0.00063 0.00054 2.26813 A29 2.12911 -0.00007 0.00000 -0.00044 -0.00040 2.12871 A30 1.88649 0.00018 0.00000 -0.00019 -0.00015 1.88634 A31 1.67027 0.00011 0.00000 -0.01238 -0.01230 1.65798 A32 1.90914 0.00020 0.00000 0.01887 0.01871 1.92785 A33 1.01160 -0.00034 0.00000 -0.00787 -0.00770 1.00390 A34 2.26831 -0.00017 0.00000 -0.00140 -0.00141 2.26690 A35 1.88685 0.00016 0.00000 -0.00042 -0.00045 1.88640 A36 2.12797 0.00002 0.00000 0.00184 0.00187 2.12984 A37 2.08442 -0.00007 0.00000 0.00062 0.00064 2.08506 A38 2.07478 0.00000 0.00000 0.00160 0.00161 2.07639 A39 1.81392 0.00007 0.00000 -0.00232 -0.00256 1.81136 A40 1.99607 0.00005 0.00000 0.00236 0.00232 1.99839 A41 1.79296 -0.00007 0.00000 -0.00180 -0.00179 1.79117 A42 1.57209 0.00004 0.00000 -0.00447 -0.00427 1.56782 A43 1.81144 0.00001 0.00000 -0.00321 -0.00338 1.80806 A44 2.10115 -0.00001 0.00000 0.00105 0.00108 2.10223 A45 2.06486 -0.00001 0.00000 0.00203 0.00201 2.06687 A46 1.78078 -0.00007 0.00000 -0.00319 -0.00320 1.77758 A47 1.58523 0.00007 0.00000 -0.00328 -0.00313 1.58211 A48 1.98922 0.00002 0.00000 0.00211 0.00208 1.99130 A49 1.87857 0.00002 0.00000 0.00062 0.00057 1.87915 A50 2.26329 0.00017 0.00000 0.00064 0.00066 2.26395 A51 2.14129 -0.00020 0.00000 -0.00127 -0.00125 2.14004 A52 1.87804 -0.00004 0.00000 -0.00016 -0.00018 1.87786 A53 2.26409 0.00008 0.00000 0.00067 0.00068 2.26477 A54 2.14104 -0.00004 0.00000 -0.00050 -0.00050 2.14055 A55 1.89473 -0.00032 0.00000 0.00015 0.00019 1.89493 D1 -1.15632 0.00005 0.00000 -0.05169 -0.05125 -1.20757 D2 -1.67087 0.00008 0.00000 -0.00841 -0.00840 -1.67927 D3 1.09077 -0.00007 0.00000 0.00113 0.00137 1.09214 D4 0.82475 -0.00007 0.00000 -0.05271 -0.05250 0.77226 D5 0.31021 -0.00004 0.00000 -0.00942 -0.00965 0.30056 D6 3.07185 -0.00019 0.00000 0.00012 0.00012 3.07197 D7 -2.86079 0.00003 0.00000 -0.04854 -0.04822 -2.90901 D8 2.90785 0.00006 0.00000 -0.00526 -0.00537 2.90248 D9 -0.61370 -0.00009 0.00000 0.00428 0.00440 -0.60930 D10 0.04315 -0.00012 0.00000 0.00272 0.00273 0.04588 D11 2.22274 -0.00007 0.00000 0.00514 0.00508 2.22781 D12 -2.05101 -0.00005 0.00000 0.00519 0.00515 -2.04586 D13 -2.14458 -0.00005 0.00000 0.00370 0.00379 -2.14079 D14 0.03501 0.00000 0.00000 0.00612 0.00614 0.04115 D15 2.04445 0.00002 0.00000 0.00618 0.00621 2.05066 D16 2.13317 -0.00010 0.00000 0.00301 0.00307 2.13624 D17 -1.97042 -0.00005 0.00000 0.00543 0.00542 -1.96501 D18 0.03902 -0.00003 0.00000 0.00549 0.00549 0.04450 D19 -2.05268 0.00013 0.00000 0.03379 0.03351 -2.01917 D20 0.21702 0.00003 0.00000 0.03549 0.03525 0.25227 D21 2.10327 0.00020 0.00000 0.03471 0.03440 2.13767 D22 -1.22436 -0.00001 0.00000 0.00209 0.00217 -1.22219 D23 1.04534 -0.00011 0.00000 0.00379 0.00392 1.04925 D24 2.93158 0.00006 0.00000 0.00301 0.00306 2.93465 D25 1.82378 0.00014 0.00000 -0.01182 -0.01176 1.81202 D26 -2.18971 0.00004 0.00000 -0.01011 -0.01002 -2.19973 D27 -0.30346 0.00021 0.00000 -0.01090 -0.01087 -0.31433 D28 -1.13494 0.00008 0.00000 -0.00191 -0.00231 -1.13725 D29 -3.10932 0.00017 0.00000 0.00398 0.00370 -3.10562 D30 0.58547 0.00016 0.00000 -0.00698 -0.00731 0.57816 D31 1.56423 -0.00001 0.00000 0.00112 0.00139 1.56562 D32 -0.41014 0.00008 0.00000 0.00701 0.00740 -0.40275 D33 -2.99854 0.00007 0.00000 -0.00396 -0.00361 -3.00216 D34 1.62662 -0.00010 0.00000 0.00745 0.00721 1.63383 D35 -0.34776 -0.00001 0.00000 0.01334 0.01322 -0.33454 D36 -2.93616 -0.00002 0.00000 0.00237 0.00221 -2.93395 D37 0.80589 0.00004 0.00000 0.01323 0.01301 0.81890 D38 -1.15282 -0.00004 0.00000 0.01109 0.01105 -1.14176 D39 2.52360 -0.00007 0.00000 0.00783 0.00777 2.53136 D40 1.64118 0.00006 0.00000 0.00592 0.00569 1.64687 D41 -0.31753 -0.00002 0.00000 0.00378 0.00374 -0.31379 D42 -2.92430 -0.00005 0.00000 0.00053 0.00045 -2.92385 D43 -1.13143 0.00006 0.00000 -0.00396 -0.00415 -1.13558 D44 -3.09014 -0.00002 0.00000 -0.00611 -0.00610 -3.09624 D45 0.58628 -0.00004 0.00000 -0.00936 -0.00939 0.57689 D46 -1.73077 -0.00013 0.00000 -0.02321 -0.02294 -1.75371 D47 0.64299 -0.00017 0.00000 -0.02282 -0.02266 0.62033 D48 2.67060 -0.00028 0.00000 -0.03121 -0.03102 2.63958 D49 2.93440 -0.00002 0.00000 -0.05908 -0.05913 2.87527 D50 -0.97502 -0.00005 0.00000 -0.05869 -0.05885 -1.03387 D51 1.05259 -0.00016 0.00000 -0.06707 -0.06721 0.98538 D52 0.49752 0.00002 0.00000 -0.01102 -0.01093 0.48660 D53 2.87129 -0.00001 0.00000 -0.01063 -0.01065 2.86064 D54 -1.38429 -0.00012 0.00000 -0.01902 -0.01901 -1.40330 D55 3.07373 0.00002 0.00000 -0.00258 -0.00260 3.07112 D56 -0.61876 0.00000 0.00000 0.00719 0.00723 -0.61153 D57 1.09079 0.00009 0.00000 0.00104 0.00118 1.09197 D58 0.80367 -0.00002 0.00000 0.01622 0.01619 0.81986 D59 -2.88882 -0.00004 0.00000 0.02599 0.02603 -2.86279 D60 -1.17927 0.00005 0.00000 0.01984 0.01997 -1.15930 D61 0.30149 -0.00001 0.00000 -0.01233 -0.01228 0.28920 D62 2.89218 -0.00003 0.00000 -0.00256 -0.00245 2.88974 D63 -1.68145 0.00006 0.00000 -0.00871 -0.00851 -1.68996 D64 0.48191 0.00004 0.00000 0.00335 0.00302 0.48493 D65 -1.63441 -0.00027 0.00000 -0.01019 -0.01037 -1.64477 D66 1.49613 -0.00030 0.00000 -0.00892 -0.00909 1.48704 D67 2.13008 0.00014 0.00000 0.01830 0.01815 2.14823 D68 0.01376 -0.00016 0.00000 0.00476 0.00476 0.01853 D69 -3.13888 -0.00020 0.00000 0.00603 0.00604 -3.13285 D70 -1.01455 0.00030 0.00000 0.01651 0.01637 -0.99818 D71 -3.13087 0.00000 0.00000 0.00297 0.00298 -3.12789 D72 -0.00033 -0.00004 0.00000 0.00424 0.00426 0.00393 D73 -1.56973 0.00004 0.00000 -0.00902 -0.00897 -1.57870 D74 1.56315 -0.00001 0.00000 -0.01114 -0.01110 1.55205 D75 3.13138 0.00017 0.00000 -0.00539 -0.00540 3.12598 D76 -0.01893 0.00012 0.00000 -0.00751 -0.00752 -0.02645 D77 -0.00747 0.00003 0.00000 -0.00377 -0.00379 -0.01125 D78 3.12541 -0.00003 0.00000 -0.00590 -0.00592 3.11949 D79 1.49733 -0.00006 0.00000 -0.02140 -0.02133 1.47600 D80 -1.63970 -0.00002 0.00000 -0.02271 -0.02265 -1.66235 D81 0.00802 0.00003 0.00000 -0.00335 -0.00337 0.00464 D82 -3.12901 0.00007 0.00000 -0.00466 -0.00469 -3.13370 D83 3.13963 0.00000 0.00000 -0.00223 -0.00224 3.13738 D84 0.00260 0.00004 0.00000 -0.00354 -0.00356 -0.00096 D85 0.04881 -0.00013 0.00000 0.00008 0.00004 0.04885 D86 2.24430 -0.00016 0.00000 -0.00161 -0.00168 2.24263 D87 -2.03622 -0.00013 0.00000 -0.00059 -0.00064 -2.03686 D88 -2.13460 -0.00005 0.00000 0.00126 0.00129 -2.13331 D89 0.06089 -0.00009 0.00000 -0.00043 -0.00043 0.06046 D90 2.06355 -0.00006 0.00000 0.00059 0.00061 2.06416 D91 2.14076 -0.00011 0.00000 0.00013 0.00014 2.14090 D92 -1.94694 -0.00015 0.00000 -0.00156 -0.00157 -1.94851 D93 0.05572 -0.00012 0.00000 -0.00054 -0.00054 0.05518 D94 0.01251 -0.00001 0.00000 0.00160 0.00160 0.01411 D95 -3.12111 0.00004 0.00000 0.00352 0.00353 -3.11758 D96 -0.01270 -0.00001 0.00000 0.00091 0.00091 -0.01178 D97 3.12472 -0.00005 0.00000 0.00211 0.00212 3.12684 Item Value Threshold Converged? Maximum Force 0.001886 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.124439 0.001800 NO RMS Displacement 0.030368 0.001200 NO Predicted change in Energy=-2.451195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917995 -1.341917 0.462615 2 6 0 -0.555635 -1.408127 0.180139 3 6 0 -0.982326 1.345415 0.833871 4 6 0 -2.237582 0.770715 1.012430 5 1 0 -2.641828 -1.490907 -0.334752 6 1 0 -2.265676 -1.645828 1.446151 7 1 0 -3.059365 1.048844 0.357337 8 1 0 -2.540351 0.473678 2.013083 9 6 0 2.439529 -0.280813 -2.426555 10 1 0 2.649796 -1.300907 -2.719815 11 6 0 1.644773 0.631247 -2.998427 12 1 0 1.018032 0.552303 -3.877441 13 1 0 -0.783957 1.821827 -0.127637 14 1 0 -0.258003 -1.321259 -0.866513 15 6 0 0.118141 0.986442 1.609932 16 1 0 1.091576 1.415826 1.388190 17 1 0 -0.035211 0.733651 2.655424 18 6 0 0.415086 -1.145002 1.144923 19 1 0 1.470268 -1.172042 0.886203 20 1 0 0.204369 -1.412242 2.177107 21 6 0 3.065269 0.339564 -1.224504 22 6 0 1.725291 1.884006 -2.194854 23 8 0 2.607004 1.651827 -1.139185 24 8 0 3.821010 -0.134378 -0.423450 25 8 0 1.169557 2.933245 -2.353762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392911 0.000000 3 C 2.869680 2.862067 0.000000 4 C 2.206274 2.875588 1.392061 0.000000 5 H 1.087164 2.150387 3.487743 2.663315 0.000000 6 H 1.086548 2.140917 3.312009 2.455317 1.826775 7 H 2.651329 3.512373 2.151541 1.087120 2.665269 8 H 2.467319 3.292411 2.139605 1.086833 3.063041 9 C 5.334910 4.127554 4.998409 5.899806 5.626736 10 H 5.567248 4.323889 5.729224 6.489047 5.807401 11 C 5.344671 4.370827 4.700872 5.583826 5.474820 12 H 5.571751 4.773225 5.179471 5.878569 5.488162 13 H 3.412289 3.252609 1.091245 2.125468 3.803786 14 H 2.126636 1.091610 3.244549 3.438825 2.448300 15 C 3.299006 2.869188 1.393614 2.439873 4.187658 16 H 4.185613 3.485312 2.147859 3.411841 5.035467 17 H 3.558268 3.314376 2.142274 2.747952 4.547995 18 C 2.438767 1.393679 2.872575 3.274778 3.413768 19 H 3.418861 2.158366 3.515046 4.187886 4.301364 20 H 2.729259 2.136703 3.288951 3.476333 3.796901 21 C 5.523284 4.258920 4.650986 5.771481 6.059145 22 C 5.544570 4.656325 4.098103 5.218281 5.824238 23 O 5.657197 4.594151 4.107326 5.373623 6.170423 24 O 5.931226 4.598019 5.180992 6.291859 6.604264 25 O 5.978458 5.314551 4.160866 5.255129 6.178687 6 7 8 9 10 6 H 0.000000 7 H 3.012758 0.000000 8 H 2.211145 1.828028 0.000000 9 C 6.245004 6.305226 6.714079 0.000000 10 H 6.452604 6.898167 7.244798 1.082037 0.000000 11 C 6.342788 5.793484 6.531104 1.338106 2.195658 12 H 6.629868 5.899581 6.882336 2.195406 2.727112 13 H 4.086187 2.451568 3.079790 4.482966 5.316156 14 H 3.079693 3.868181 4.089375 3.285260 3.448251 15 C 3.555032 3.416055 2.737341 4.825765 5.512526 16 H 4.544031 4.292743 3.803818 4.387236 5.165693 17 H 3.478395 3.811307 2.599214 5.742820 6.343648 18 C 2.743729 4.183905 3.479718 4.195313 4.467038 19 H 3.807268 5.072436 4.479210 3.564845 3.796216 20 H 2.586499 4.474423 3.334229 5.241162 5.474701 21 C 6.284358 6.365252 6.474792 1.490418 2.258256 22 C 6.453252 5.486721 6.155604 2.291346 3.357672 23 O 6.426624 5.891596 6.149804 2.328190 3.349457 24 O 6.544282 7.024899 6.839104 2.437696 2.829456 25 O 6.870813 5.365147 6.235561 3.456631 4.500349 11 12 13 14 15 11 C 0.000000 12 H 1.082453 0.000000 13 H 3.944319 4.349700 0.000000 14 H 3.460909 3.768844 3.271323 0.000000 15 C 4.867622 5.577593 2.128566 3.405840 0.000000 16 H 4.490434 5.336474 2.445443 3.794296 1.086792 17 H 5.899056 6.619708 3.080612 4.083666 1.086496 18 C 4.672744 5.335591 3.443717 2.128377 2.201695 19 H 4.286333 5.086275 3.882352 2.466009 2.647845 20 H 5.747761 6.417089 4.092411 3.079884 2.466334 21 C 2.291220 3.357755 4.268110 3.732375 4.139811 22 C 1.490509 2.259370 3.251704 3.996457 4.226695 23 O 2.329003 3.351393 3.542703 4.137856 3.767601 24 O 3.457266 4.500919 5.011982 4.271222 4.370597 25 O 2.437338 2.830803 3.163400 4.727646 4.539426 16 17 18 19 20 16 H 0.000000 17 H 1.827811 0.000000 18 C 2.659822 2.452288 0.000000 19 H 2.663167 3.004709 1.086773 0.000000 20 H 3.067164 2.211570 1.086841 1.823905 0.000000 21 C 3.446733 4.982180 3.852478 3.046976 4.777502 22 C 3.668650 5.286575 4.695278 4.347112 5.682649 23 O 2.956322 4.714170 4.224204 3.656310 5.114583 24 O 3.624222 5.010327 3.883487 2.884081 4.634213 25 O 4.038668 5.601930 5.426059 5.238433 6.351662 21 22 23 24 25 21 C 0.000000 22 C 2.263277 0.000000 23 O 1.392595 1.394906 0.000000 24 O 1.198938 3.406433 2.275218 0.000000 25 O 3.405308 1.197912 2.276726 4.490725 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.130762 -0.427086 -1.293646 2 6 0 -1.928922 -1.064581 -0.994682 3 6 0 -1.957287 1.193843 0.763198 4 6 0 -3.174659 1.287179 0.094524 5 1 0 -3.262075 0.049303 -2.262014 6 1 0 -4.048973 -0.803308 -0.851003 7 1 0 -3.358783 2.117068 -0.583128 8 1 0 -4.066427 0.889299 0.571649 9 6 0 2.187922 -0.823560 -1.168489 10 1 0 2.268594 -1.670345 -1.837258 11 6 0 2.133390 0.485185 -1.441879 12 1 0 2.142176 0.995866 -2.396254 13 1 0 -1.124591 1.777525 0.367283 14 1 0 -1.066417 -0.821739 -1.618163 15 6 0 -1.648327 0.124279 1.601492 16 1 0 -0.659715 0.063916 2.048837 17 1 0 -2.439753 -0.324524 2.195373 18 6 0 -1.676096 -1.619996 0.258288 19 1 0 -0.715921 -2.081826 0.472419 20 1 0 -2.507697 -2.048364 0.811610 21 6 0 2.124155 -0.990014 0.311231 22 6 0 2.037465 1.223892 -0.150860 23 8 0 2.045554 0.280298 0.876431 24 8 0 2.123456 -1.991654 0.970146 25 8 0 1.960779 2.401642 0.054121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0670807 0.4766931 0.4227576 Standard basis: 6-31G(d) (6D, 7F) There are 219 symmetry adapted cartesian basis functions of A symmetry. There are 219 symmetry adapted basis functions of A symmetry. 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 48 alpha electrons 48 beta electrons nuclear repulsion energy 752.7401993907 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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= 219 RedAO= T EigKep= 1.14D-03 NBF= 219 NBsUse= 219 1.00D-06 EigRej= -1.00D+00 NBFU= 219 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.005670 0.004087 0.003039 Ang= -0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=295665829. 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) = -613.834344752 A.U. after 11 cycles NFock= 11 Conv=0.88D-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 -0.000378961 -0.000083753 0.000110506 2 6 0.000384255 -0.001076081 0.000123433 3 6 -0.000496033 0.000385095 -0.000471870 4 6 -0.000448991 0.000310872 -0.000065432 5 1 -0.000015723 0.000014727 0.000028811 6 1 0.000087469 -0.000126993 -0.000049921 7 1 0.000103363 0.000072774 0.000018202 8 1 -0.000114012 0.000096032 -0.000034745 9 6 -0.000702572 0.001966416 -0.001519698 10 1 -0.000486119 -0.000233553 0.000072207 11 6 0.001224684 -0.001821765 0.001129131 12 1 0.000473510 0.000058015 -0.000087514 13 1 0.000195714 -0.000063912 -0.000023388 14 1 -0.000126563 0.000459795 -0.000043424 15 6 0.000679227 0.000177231 0.000461829 16 1 0.000097439 -0.000042712 0.000119454 17 1 -0.000109308 -0.000098605 0.000031729 18 6 0.000049387 -0.000046447 0.000117016 19 1 0.000006080 0.000123256 -0.000255379 20 1 0.000163982 -0.000020524 0.000030060 21 6 0.000502652 -0.000465993 0.000934203 22 6 -0.000428984 0.000253042 0.000108701 23 8 -0.000253037 0.000114105 -0.000081887 24 8 -0.000444383 0.000337658 -0.000763525 25 8 0.000036926 -0.000288679 0.000111502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966416 RMS 0.000511163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002245796 RMS 0.000234828 Search for a saddle point. Step number 150 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01849 0.00013 0.00064 0.00266 0.00532 Eigenvalues --- 0.00766 0.01193 0.01335 0.01440 0.01522 Eigenvalues --- 0.01776 0.02433 0.02695 0.02999 0.03336 Eigenvalues --- 0.03955 0.04062 0.04199 0.04393 0.04502 Eigenvalues --- 0.05103 0.05157 0.05313 0.05419 0.05598 Eigenvalues --- 0.05668 0.05923 0.06051 0.06446 0.06830 Eigenvalues --- 0.07075 0.07109 0.07744 0.09383 0.09990 Eigenvalues --- 0.10302 0.10670 0.10788 0.13737 0.14110 Eigenvalues --- 0.15753 0.17030 0.17573 0.18818 0.22045 Eigenvalues --- 0.24109 0.27247 0.28098 0.28174 0.28262 Eigenvalues --- 0.28584 0.28904 0.29085 0.29247 0.29367 Eigenvalues --- 0.29371 0.29394 0.29874 0.31702 0.32524 Eigenvalues --- 0.33242 0.36913 0.38401 0.42468 0.43613 Eigenvalues --- 0.44238 0.73677 0.80724 4.45414 Eigenvectors required to have negative eigenvalues: R2 R21 R9 D20 D21 1 0.47388 -0.29911 0.21693 0.18244 0.18045 D33 D19 D39 D45 D4 1 0.17726 0.17125 -0.16516 -0.16213 -0.15622 RFO step: Lambda0=3.568934029D-08 Lambda=-4.69942657D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364238 RMS(Int)= 0.00084482 Iteration 2 RMS(Cart)= 0.00133499 RMS(Int)= 0.00022134 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00022134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63222 0.00047 0.00000 0.00021 0.00023 2.63245 R2 4.16925 0.00047 0.00000 0.00261 0.00274 4.17199 R3 2.05444 -0.00001 0.00000 0.00018 0.00018 2.05462 R4 2.05328 -0.00004 0.00000 -0.00043 -0.00043 2.05285 R5 7.79995 0.00009 0.00000 0.02251 0.02257 7.82252 R6 2.06284 0.00004 0.00000 0.00026 0.00026 2.06311 R7 2.63367 0.00019 0.00000 0.00301 0.00312 2.63679 R8 2.63061 0.00028 0.00000 0.00015 0.00019 2.63080 R9 8.88336 -0.00007 0.00000 0.20749 0.20726 9.09062 R10 2.06215 0.00003 0.00000 -0.00005 -0.00005 2.06210 R11 2.63355 0.00091 0.00000 0.00666 0.00667 2.64022 R12 2.05436 -0.00007 0.00000 -0.00048 -0.00048 2.05388 R13 2.05382 -0.00003 0.00000 -0.00029 -0.00029 2.05353 R14 2.04475 0.00011 0.00000 0.00048 0.00048 2.04524 R15 2.52865 -0.00225 0.00000 0.00050 0.00073 2.52939 R16 2.81648 0.00014 0.00000 0.00145 0.00143 2.81791 R17 2.04554 -0.00021 0.00000 -0.00014 -0.00014 2.04540 R18 2.81665 0.00009 0.00000 0.00104 0.00128 2.81794 R19 2.05374 0.00005 0.00000 0.00000 0.00000 2.05374 R20 2.05318 0.00007 0.00000 0.00044 0.00044 2.05362 R21 4.16060 0.00032 0.00000 -0.00789 -0.00764 4.15296 R22 2.05370 0.00006 0.00000 0.00007 0.00007 2.05377 R23 2.05383 0.00000 0.00000 0.00027 0.00027 2.05410 R24 2.63162 -0.00002 0.00000 0.00055 0.00019 2.63181 R25 2.26566 -0.00092 0.00000 -0.00312 -0.00312 2.26255 R26 2.63599 -0.00029 0.00000 -0.00048 -0.00069 2.63530 R27 2.26373 -0.00029 0.00000 -0.00089 -0.00089 2.26284 A1 1.81083 -0.00002 0.00000 0.00157 0.00164 1.81247 A2 2.08972 -0.00001 0.00000 0.00039 0.00033 2.09004 A3 2.07515 -0.00001 0.00000 0.00061 0.00065 2.07580 A4 1.79011 -0.00011 0.00000 0.00226 0.00230 1.79241 A5 1.56670 0.00018 0.00000 -0.00428 -0.00438 1.56232 A6 1.99602 0.00000 0.00000 -0.00097 -0.00096 1.99506 A7 2.54069 -0.00014 0.00000 0.00545 0.00509 2.54578 A8 2.04579 -0.00018 0.00000 0.00256 0.00288 2.04868 A9 2.13162 0.00016 0.00000 -0.00285 -0.00315 2.12846 A10 0.60040 0.00004 0.00000 -0.01489 -0.01475 0.58564 A11 1.45070 -0.00009 0.00000 0.01315 0.01331 1.46401 A12 2.04746 -0.00004 0.00000 0.00039 0.00038 2.04783 A13 2.14812 0.00009 0.00000 -0.01784 -0.01787 2.13025 A14 2.04561 0.00003 0.00000 0.00116 0.00160 2.04721 A15 2.13445 0.00014 0.00000 -0.00076 -0.00100 2.13345 A16 0.71732 0.00000 0.00000 0.02020 0.02043 0.73774 A17 1.54434 -0.00021 0.00000 -0.00471 -0.00489 1.53945 A18 2.04831 -0.00018 0.00000 -0.00094 -0.00116 2.04715 A19 1.80569 -0.00009 0.00000 -0.00175 -0.00163 1.80406 A20 1.77656 0.00007 0.00000 0.00008 0.00003 1.77658 A21 1.57889 0.00008 0.00000 -0.00056 -0.00061 1.57828 A22 2.09292 -0.00002 0.00000 0.00008 0.00010 2.09302 A23 2.07388 0.00001 0.00000 0.00043 0.00038 2.07426 A24 1.99781 -0.00002 0.00000 0.00069 0.00070 1.99850 A25 1.62551 0.00001 0.00000 0.03015 0.03056 1.65608 A26 1.59587 0.00010 0.00000 0.00108 0.00090 1.59676 A27 1.47967 -0.00025 0.00000 -0.03524 -0.03552 1.44414 A28 2.26813 -0.00019 0.00000 -0.00106 -0.00146 2.26666 A29 2.12871 -0.00002 0.00000 0.00149 0.00161 2.13032 A30 1.88634 0.00021 0.00000 -0.00044 -0.00017 1.88617 A31 1.65798 0.00023 0.00000 -0.02833 -0.02818 1.62979 A32 1.92785 0.00013 0.00000 0.05662 0.05605 1.98391 A33 1.00390 -0.00038 0.00000 -0.03563 -0.03483 0.96908 A34 2.26690 -0.00021 0.00000 0.00125 0.00119 2.26809 A35 1.88640 0.00029 0.00000 0.00019 -0.00046 1.88594 A36 2.12984 -0.00009 0.00000 -0.00139 -0.00070 2.12915 A37 2.08506 0.00002 0.00000 -0.00207 -0.00208 2.08298 A38 2.07639 0.00005 0.00000 0.00118 0.00119 2.07759 A39 1.81136 -0.00013 0.00000 0.00115 0.00112 1.81248 A40 1.99839 -0.00003 0.00000 -0.00074 -0.00074 1.99765 A41 1.79117 -0.00003 0.00000 0.00161 0.00166 1.79283 A42 1.56782 0.00008 0.00000 0.00053 0.00051 1.56834 A43 1.80806 0.00005 0.00000 0.00184 0.00198 1.81004 A44 2.10223 -0.00005 0.00000 0.00061 0.00060 2.10283 A45 2.06687 0.00003 0.00000 -0.00219 -0.00221 2.06466 A46 1.77758 -0.00008 0.00000 -0.00320 -0.00320 1.77438 A47 1.58211 0.00003 0.00000 0.00373 0.00363 1.58573 A48 1.99130 0.00003 0.00000 0.00035 0.00037 1.99166 A49 1.87915 -0.00009 0.00000 -0.00007 0.00000 1.87914 A50 2.26395 -0.00007 0.00000 -0.00205 -0.00208 2.26187 A51 2.14004 0.00015 0.00000 0.00214 0.00210 2.14214 A52 1.87786 -0.00004 0.00000 0.00001 0.00047 1.87833 A53 2.26477 0.00002 0.00000 -0.00105 -0.00128 2.26350 A54 2.14055 0.00002 0.00000 0.00104 0.00081 2.14136 A55 1.89493 -0.00037 0.00000 0.00035 0.00020 1.89513 D1 -1.20757 0.00019 0.00000 -0.04952 -0.04954 -1.25711 D2 -1.67927 0.00026 0.00000 -0.00892 -0.00904 -1.68831 D3 1.09214 0.00007 0.00000 -0.00845 -0.00857 1.08357 D4 0.77226 0.00004 0.00000 -0.04532 -0.04527 0.72699 D5 0.30056 0.00010 0.00000 -0.00472 -0.00477 0.29579 D6 3.07197 -0.00009 0.00000 -0.00425 -0.00430 3.06767 D7 -2.90901 -0.00001 0.00000 -0.04556 -0.04552 -2.95453 D8 2.90248 0.00005 0.00000 -0.00495 -0.00502 2.89746 D9 -0.60930 -0.00014 0.00000 -0.00449 -0.00455 -0.61385 D10 0.04588 -0.00007 0.00000 0.01436 0.01427 0.06015 D11 2.22781 -0.00010 0.00000 0.01374 0.01371 2.24152 D12 -2.04586 -0.00009 0.00000 0.01432 0.01429 -2.03157 D13 -2.14079 0.00000 0.00000 0.01218 0.01211 -2.12868 D14 0.04115 -0.00003 0.00000 0.01156 0.01155 0.05270 D15 2.05066 -0.00002 0.00000 0.01214 0.01213 2.06279 D16 2.13624 -0.00003 0.00000 0.01400 0.01394 2.15019 D17 -1.96501 -0.00006 0.00000 0.01338 0.01338 -1.95163 D18 0.04450 -0.00005 0.00000 0.01396 0.01396 0.05846 D19 -2.01917 0.00012 0.00000 -0.02102 -0.02111 -2.04028 D20 0.25227 -0.00006 0.00000 -0.01960 -0.01965 0.23262 D21 2.13767 0.00014 0.00000 -0.02002 -0.01960 2.11806 D22 -1.22219 0.00002 0.00000 -0.08157 -0.08192 -1.30411 D23 1.04925 -0.00016 0.00000 -0.08015 -0.08046 0.96879 D24 2.93465 0.00005 0.00000 -0.08057 -0.08042 2.85423 D25 1.81202 0.00014 0.00000 -0.05110 -0.05123 1.76079 D26 -2.19973 -0.00004 0.00000 -0.04967 -0.04977 -2.24949 D27 -0.31433 0.00016 0.00000 -0.05010 -0.04972 -0.36405 D28 -1.13725 0.00006 0.00000 -0.00655 -0.00643 -1.14368 D29 -3.10562 0.00015 0.00000 -0.00418 -0.00414 -3.10976 D30 0.57816 0.00014 0.00000 -0.00178 -0.00171 0.57645 D31 1.56562 -0.00009 0.00000 0.01513 0.01505 1.58068 D32 -0.40275 0.00000 0.00000 0.01750 0.01734 -0.38540 D33 -3.00216 -0.00001 0.00000 0.01990 0.01978 -2.98238 D34 1.63383 -0.00016 0.00000 -0.00566 -0.00546 1.62837 D35 -0.33454 -0.00007 0.00000 -0.00328 -0.00317 -0.33772 D36 -2.93395 -0.00008 0.00000 -0.00088 -0.00074 -2.93469 D37 0.81890 -0.00005 0.00000 -0.03012 -0.03014 0.78876 D38 -1.14176 -0.00007 0.00000 -0.02900 -0.02905 -1.17081 D39 2.53136 0.00000 0.00000 -0.03168 -0.03170 2.49966 D40 1.64687 -0.00002 0.00000 -0.00723 -0.00727 1.63960 D41 -0.31379 -0.00004 0.00000 -0.00611 -0.00618 -0.31997 D42 -2.92385 0.00002 0.00000 -0.00879 -0.00883 -2.93268 D43 -1.13558 0.00005 0.00000 -0.00537 -0.00530 -1.14087 D44 -3.09624 0.00003 0.00000 -0.00425 -0.00421 -3.10045 D45 0.57689 0.00010 0.00000 -0.00693 -0.00686 0.57003 D46 -1.75371 0.00000 0.00000 -0.02814 -0.02788 -1.78159 D47 0.62033 -0.00004 0.00000 -0.01543 -0.01537 0.60496 D48 2.63958 -0.00025 0.00000 -0.05076 -0.05154 2.58804 D49 2.87527 0.00004 0.00000 -0.06084 -0.06028 2.81500 D50 -1.03387 0.00001 0.00000 -0.04814 -0.04777 -1.08164 D51 0.98538 -0.00020 0.00000 -0.08346 -0.08394 0.90144 D52 0.48660 0.00005 0.00000 -0.04153 -0.04126 0.44534 D53 2.86064 0.00002 0.00000 -0.02882 -0.02875 2.83189 D54 -1.40330 -0.00020 0.00000 -0.06415 -0.06492 -1.46821 D55 3.07112 -0.00002 0.00000 -0.00614 -0.00619 3.06494 D56 -0.61153 0.00006 0.00000 -0.00964 -0.00967 -0.62120 D57 1.09197 0.00010 0.00000 -0.00794 -0.00801 1.08395 D58 0.81986 -0.00004 0.00000 0.02071 0.02077 0.84063 D59 -2.86279 0.00005 0.00000 0.01722 0.01729 -2.84551 D60 -1.15930 0.00008 0.00000 0.01891 0.01894 -1.14036 D61 0.28920 0.00001 0.00000 -0.00469 -0.00475 0.28445 D62 2.88974 0.00009 0.00000 -0.00818 -0.00823 2.88150 D63 -1.68996 0.00013 0.00000 -0.00649 -0.00658 -1.69653 D64 0.48493 0.00002 0.00000 0.01093 0.01006 0.49499 D65 -1.64477 -0.00028 0.00000 -0.04223 -0.04253 -1.68730 D66 1.48704 -0.00034 0.00000 -0.03616 -0.03650 1.45053 D67 2.14823 0.00009 0.00000 0.05118 0.05065 2.19889 D68 0.01853 -0.00020 0.00000 -0.00198 -0.00193 0.01659 D69 -3.13285 -0.00026 0.00000 0.00409 0.00409 -3.12875 D70 -0.99818 0.00026 0.00000 0.04764 0.04713 -0.95105 D71 -3.12789 -0.00004 0.00000 -0.00552 -0.00545 -3.13334 D72 0.00393 -0.00010 0.00000 0.00055 0.00057 0.00450 D73 -1.57870 0.00009 0.00000 0.01191 0.01218 -1.56652 D74 1.55205 0.00005 0.00000 0.01403 0.01427 1.56632 D75 3.12598 0.00023 0.00000 -0.00162 -0.00168 3.12430 D76 -0.02645 0.00020 0.00000 0.00049 0.00042 -0.02604 D77 -0.01125 0.00009 0.00000 0.00158 0.00152 -0.00974 D78 3.11949 0.00005 0.00000 0.00370 0.00361 3.12311 D79 1.47600 0.00002 0.00000 -0.05196 -0.05221 1.42379 D80 -1.66235 0.00004 0.00000 -0.05340 -0.05361 -1.71596 D81 0.00464 0.00008 0.00000 -0.00251 -0.00247 0.00217 D82 -3.13370 0.00010 0.00000 -0.00395 -0.00387 -3.13757 D83 3.13738 0.00003 0.00000 0.00301 0.00298 3.14037 D84 -0.00096 0.00004 0.00000 0.00156 0.00159 0.00062 D85 0.04885 -0.00010 0.00000 0.01642 0.01639 0.06524 D86 2.24263 -0.00017 0.00000 0.01647 0.01648 2.25911 D87 -2.03686 -0.00014 0.00000 0.01736 0.01735 -2.01951 D88 -2.13331 -0.00005 0.00000 0.01750 0.01747 -2.11584 D89 0.06046 -0.00013 0.00000 0.01754 0.01755 0.07802 D90 2.06416 -0.00010 0.00000 0.01843 0.01843 2.08259 D91 2.14090 -0.00004 0.00000 0.01796 0.01793 2.15883 D92 -1.94851 -0.00012 0.00000 0.01801 0.01802 -1.93049 D93 0.05518 -0.00008 0.00000 0.01890 0.01889 0.07407 D94 0.01411 -0.00004 0.00000 -0.00316 -0.00308 0.01103 D95 -3.11758 -0.00001 0.00000 -0.00506 -0.00497 -3.12255 D96 -0.01178 -0.00002 0.00000 0.00349 0.00342 -0.00837 D97 3.12684 -0.00004 0.00000 0.00480 0.00469 3.13153 Item Value Threshold Converged? Maximum Force 0.002246 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.172279 0.001800 NO RMS Displacement 0.044105 0.001200 NO Predicted change in Energy=-2.712165D-05 Optimization stopped. -- Number of steps exceeded, NStep= 150 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0005 ! ! R2 R(1,4) 2.2077 -DE/DX = 0.0005 ! ! R3 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0863 -DE/DX = 0.0 ! ! R5 R(2,9) 4.1395 -DE/DX = 0.0001 ! ! R6 R(2,14) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,18) 1.3953 -DE/DX = 0.0002 ! ! R8 R(3,4) 1.3922 -DE/DX = 0.0003 ! ! R9 R(3,11) 4.8105 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.0912 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3971 -DE/DX = 0.0009 ! ! R12 R(4,7) 1.0869 -DE/DX = -0.0001 ! ! R13 R(4,8) 1.0867 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0823 -DE/DX = 0.0001 ! ! R15 R(9,11) 1.3385 -DE/DX = -0.0022 ! ! R16 R(9,21) 1.4912 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0824 -DE/DX = -0.0002 ! ! R18 R(11,22) 1.4912 -DE/DX = 0.0001 ! ! R19 R(15,16) 1.0868 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0867 -DE/DX = 0.0001 ! ! R21 R(15,18) 2.1977 -DE/DX = 0.0003 ! ! R22 R(18,19) 1.0868 -DE/DX = 0.0001 ! ! R23 R(18,20) 1.087 -DE/DX = 0.0 ! ! R24 R(21,23) 1.3927 -DE/DX = 0.0 ! ! R25 R(21,24) 1.1973 -DE/DX = -0.0009 ! ! R26 R(22,23) 1.3945 -DE/DX = -0.0003 ! ! R27 R(22,25) 1.1974 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 103.8466 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7507 -DE/DX = 0.0 ! ! A3 A(2,1,6) 118.9347 -DE/DX = 0.0 ! ! A4 A(4,1,5) 102.6974 -DE/DX = -0.0001 ! ! A5 A(4,1,6) 89.5144 -DE/DX = 0.0002 ! ! A6 A(5,1,6) 114.3086 -DE/DX = 0.0 ! ! A7 A(1,2,9) 145.8622 -DE/DX = -0.0001 ! ! A8 A(1,2,14) 117.3804 -DE/DX = -0.0002 ! ! A9 A(1,2,18) 121.9518 -DE/DX = 0.0002 ! ! A10 A(9,2,14) 33.555 -DE/DX = 0.0 ! ! A11 A(9,2,18) 83.8815 -DE/DX = -0.0001 ! ! A12 A(14,2,18) 117.3322 -DE/DX = 0.0 ! ! A13 A(4,3,11) 122.0541 -DE/DX = 0.0001 ! ! A14 A(4,3,13) 117.2964 -DE/DX = 0.0 ! ! A15 A(4,3,15) 122.2377 -DE/DX = 0.0001 ! ! A16 A(11,3,13) 42.2696 -DE/DX = 0.0 ! ! A17 A(11,3,15) 88.2041 -DE/DX = -0.0002 ! ! A18 A(13,3,15) 117.2933 -DE/DX = -0.0002 ! ! A19 A(1,4,3) 103.3648 -DE/DX = -0.0001 ! ! A20 A(1,4,7) 101.7906 -DE/DX = 0.0001 ! ! A21 A(1,4,8) 90.4289 -DE/DX = 0.0001 ! ! A22 A(3,4,7) 119.9214 -DE/DX = 0.0 ! ! A23 A(3,4,8) 118.8463 -DE/DX = 0.0 ! ! A24 A(7,4,8) 114.5058 -DE/DX = 0.0 ! ! A25 A(2,9,10) 94.8861 -DE/DX = 0.0 ! ! A26 A(2,9,11) 91.4877 -DE/DX = 0.0001 ! ! A27 A(2,9,21) 82.7433 -DE/DX = -0.0003 ! ! A28 A(10,9,11) 129.8703 -DE/DX = -0.0002 ! ! A29 A(10,9,21) 122.0583 -DE/DX = 0.0 ! ! A30 A(11,9,21) 108.0697 -DE/DX = 0.0002 ! ! A31 A(3,11,9) 93.3803 -DE/DX = 0.0002 ! ! A32 A(3,11,12) 113.6694 -DE/DX = 0.0001 ! ! A33 A(3,11,22) 55.524 -DE/DX = -0.0004 ! ! A34 A(9,11,12) 129.9522 -DE/DX = -0.0002 ! ! A35 A(9,11,22) 108.0564 -DE/DX = 0.0003 ! ! A36 A(12,11,22) 121.991 -DE/DX = -0.0001 ! ! A37 A(3,15,16) 119.3462 -DE/DX = 0.0 ! ! A38 A(3,15,17) 119.037 -DE/DX = 0.0 ! ! A39 A(3,15,18) 103.8475 -DE/DX = -0.0001 ! ! A40 A(16,15,17) 114.4568 -DE/DX = 0.0 ! ! A41 A(16,15,18) 102.7214 -DE/DX = 0.0 ! ! A42 A(17,15,18) 89.8591 -DE/DX = 0.0001 ! ! A43 A(2,18,15) 103.7079 -DE/DX = 0.0001 ! ! A44 A(2,18,19) 120.4833 -DE/DX = -0.0001 ! ! A45 A(2,18,20) 118.2963 -DE/DX = 0.0 ! ! A46 A(15,18,19) 101.6646 -DE/DX = -0.0001 ! ! A47 A(15,18,20) 90.8558 -DE/DX = 0.0 ! ! A48 A(19,18,20) 114.1139 -DE/DX = 0.0 ! ! A49 A(9,21,23) 107.6671 -DE/DX = -0.0001 ! ! A50 A(9,21,24) 129.5955 -DE/DX = -0.0001 ! ! A51 A(23,21,24) 122.7355 -DE/DX = 0.0002 ! ! A52 A(11,22,23) 107.6205 -DE/DX = 0.0 ! ! A53 A(11,22,25) 129.6888 -DE/DX = 0.0 ! ! A54 A(23,22,25) 122.6906 -DE/DX = 0.0 ! ! A55 A(21,23,22) 108.5827 -DE/DX = -0.0004 ! ! D1 D(4,1,2,9) -72.027 -DE/DX = 0.0002 ! ! D2 D(4,1,2,14) -96.7328 -DE/DX = 0.0003 ! ! D3 D(4,1,2,18) 62.084 -DE/DX = 0.0001 ! ! D4 D(5,1,2,9) 41.6533 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 16.9474 -DE/DX = 0.0001 ! ! D6 D(5,1,2,18) 175.7643 -DE/DX = -0.0001 ! ! D7 D(6,1,2,9) -169.2822 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 166.012 -DE/DX = 0.0001 ! ! D9 D(6,1,2,18) -35.1712 -DE/DX = -0.0001 ! ! D10 D(2,1,4,3) 3.4462 -DE/DX = -0.0001 ! ! D11 D(2,1,4,7) 128.4297 -DE/DX = -0.0001 ! ! D12 D(2,1,4,8) -116.4006 -DE/DX = -0.0001 ! ! D13 D(5,1,4,3) -121.9641 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 3.0194 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.1891 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 123.1965 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -111.82 -DE/DX = -0.0001 ! ! D18 D(6,1,4,8) 3.3497 -DE/DX = -0.0001 ! ! D19 D(1,2,9,10) -116.8994 -DE/DX = 0.0001 ! ! D20 D(1,2,9,11) 13.3284 -DE/DX = -0.0001 ! ! D21 D(1,2,9,21) 121.356 -DE/DX = 0.0001 ! ! D22 D(14,2,9,10) -74.7201 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) 55.5077 -DE/DX = -0.0002 ! ! D24 D(14,2,9,21) 163.5353 -DE/DX = 0.0 ! ! D25 D(18,2,9,10) 100.8858 -DE/DX = 0.0001 ! ! D26 D(18,2,9,11) -128.8864 -DE/DX = 0.0 ! ! D27 D(18,2,9,21) -20.8588 -DE/DX = 0.0002 ! ! D28 D(1,2,18,15) -65.5279 -DE/DX = 0.0001 ! ! D29 D(1,2,18,19) -178.1762 -DE/DX = 0.0002 ! ! D30 D(1,2,18,20) 33.0281 -DE/DX = 0.0001 ! ! D31 D(9,2,18,15) 90.5662 -DE/DX = -0.0001 ! ! D32 D(9,2,18,19) -22.0821 -DE/DX = 0.0 ! ! D33 D(9,2,18,20) -170.8778 -DE/DX = 0.0 ! ! D34 D(14,2,18,15) 93.2986 -DE/DX = -0.0002 ! ! D35 D(14,2,18,19) -19.3497 -DE/DX = -0.0001 ! ! D36 D(14,2,18,20) -168.1454 -DE/DX = -0.0001 ! ! D37 D(11,3,4,1) 45.1929 -DE/DX = -0.0001 ! ! D38 D(11,3,4,7) -67.0825 -DE/DX = -0.0001 ! ! D39 D(11,3,4,8) 143.2202 -DE/DX = 0.0 ! ! D40 D(13,3,4,1) 93.9424 -DE/DX = 0.0 ! ! D41 D(13,3,4,7) -18.3329 -DE/DX = 0.0 ! ! D42 D(13,3,4,8) -168.0302 -DE/DX = 0.0 ! ! D43 D(15,3,4,1) -65.3671 -DE/DX = 0.0 ! ! D44 D(15,3,4,7) -177.6424 -DE/DX = 0.0 ! ! D45 D(15,3,4,8) 32.6603 -DE/DX = 0.0001 ! ! D46 D(4,3,11,9) -102.0777 -DE/DX = 0.0 ! ! D47 D(4,3,11,12) 34.6616 -DE/DX = 0.0 ! ! D48 D(4,3,11,22) 148.2837 -DE/DX = -0.0003 ! ! D49 D(13,3,11,9) 161.2875 -DE/DX = 0.0 ! ! D50 D(13,3,11,12) -61.9733 -DE/DX = 0.0 ! ! D51 D(13,3,11,22) 51.6488 -DE/DX = -0.0002 ! ! D52 D(15,3,11,9) 25.5161 -DE/DX = 0.0001 ! ! D53 D(15,3,11,12) 162.2554 -DE/DX = 0.0 ! ! D54 D(15,3,11,22) -84.1225 -DE/DX = -0.0002 ! ! D55 D(4,3,15,16) 175.6081 -DE/DX = 0.0 ! ! D56 D(4,3,15,17) -35.592 -DE/DX = 0.0001 ! ! D57 D(4,3,15,18) 62.1059 -DE/DX = 0.0001 ! ! D58 D(11,3,15,16) 48.1646 -DE/DX = 0.0 ! ! D59 D(11,3,15,17) -163.0355 -DE/DX = 0.0 ! ! D60 D(11,3,15,18) -65.3376 -DE/DX = 0.0001 ! ! D61 D(13,3,15,16) 16.2979 -DE/DX = 0.0 ! ! D62 D(13,3,15,17) 165.0979 -DE/DX = 0.0001 ! ! D63 D(13,3,15,18) -97.2042 -DE/DX = 0.0001 ! ! D64 D(2,9,11,3) 28.3608 -DE/DX = 0.0 ! ! D65 D(2,9,11,12) -96.6754 -DE/DX = -0.0003 ! ! D66 D(2,9,11,22) 83.1095 -DE/DX = -0.0003 ! ! D67 D(10,9,11,3) 125.9869 -DE/DX = 0.0001 ! ! D68 D(10,9,11,12) 0.9508 -DE/DX = -0.0002 ! ! D69 D(10,9,11,22) -179.2644 -DE/DX = -0.0003 ! ! D70 D(21,9,11,3) -54.4909 -DE/DX = 0.0003 ! ! D71 D(21,9,11,12) -179.527 -DE/DX = 0.0 ! ! D72 D(21,9,11,22) 0.2578 -DE/DX = -0.0001 ! ! D73 D(2,9,21,23) -89.755 -DE/DX = 0.0001 ! ! D74 D(2,9,21,24) 89.7438 -DE/DX = 0.0001 ! ! D75 D(10,9,21,23) 179.0093 -DE/DX = 0.0002 ! ! D76 D(10,9,21,24) -1.4919 -DE/DX = 0.0002 ! ! D77 D(11,9,21,23) -0.558 -DE/DX = 0.0001 ! ! D78 D(11,9,21,24) 178.9408 -DE/DX = 0.0001 ! ! D79 D(3,11,22,23) 81.577 -DE/DX = 0.0 ! ! D80 D(3,11,22,25) -98.3171 -DE/DX = 0.0 ! ! D81 D(9,11,22,23) 0.1243 -DE/DX = 0.0001 ! ! D82 D(9,11,22,25) -179.7698 -DE/DX = 0.0001 ! ! D83 D(12,11,22,23) 179.9299 -DE/DX = 0.0 ! ! D84 D(12,11,22,25) 0.0358 -DE/DX = 0.0 ! ! D85 D(3,15,18,2) 3.7382 -DE/DX = -0.0001 ! ! D86 D(3,15,18,19) 129.4372 -DE/DX = -0.0002 ! ! D87 D(3,15,18,20) -115.7094 -DE/DX = -0.0001 ! ! D88 D(16,15,18,2) -121.2289 -DE/DX = -0.0001 ! ! D89 D(16,15,18,19) 4.4701 -DE/DX = -0.0001 ! ! D90 D(16,15,18,20) 119.3235 -DE/DX = -0.0001 ! ! D91 D(17,15,18,2) 123.6918 -DE/DX = 0.0 ! ! D92 D(17,15,18,19) -110.6092 -DE/DX = -0.0001 ! ! D93 D(17,15,18,20) 4.2442 -DE/DX = -0.0001 ! ! D94 D(9,21,23,22) 0.6317 -DE/DX = 0.0 ! ! D95 D(24,21,23,22) -178.9091 -DE/DX = 0.0 ! ! D96 D(11,22,23,21) -0.4795 -DE/DX = 0.0 ! ! D97 D(25,22,23,21) 179.4237 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.917995 -1.341917 0.462615 2 6 0 -0.555635 -1.408127 0.180139 3 6 0 -0.982326 1.345415 0.833871 4 6 0 -2.237582 0.770715 1.012430 5 1 0 -2.641828 -1.490907 -0.334752 6 1 0 -2.265676 -1.645828 1.446151 7 1 0 -3.059365 1.048844 0.357337 8 1 0 -2.540351 0.473678 2.013083 9 6 0 2.439529 -0.280813 -2.426555 10 1 0 2.649796 -1.300907 -2.719815 11 6 0 1.644773 0.631247 -2.998427 12 1 0 1.018032 0.552303 -3.877441 13 1 0 -0.783957 1.821827 -0.127637 14 1 0 -0.258003 -1.321259 -0.866513 15 6 0 0.118141 0.986442 1.609932 16 1 0 1.091576 1.415826 1.388190 17 1 0 -0.035211 0.733651 2.655424 18 6 0 0.415086 -1.145002 1.144923 19 1 0 1.470268 -1.172042 0.886203 20 1 0 0.204369 -1.412242 2.177107 21 6 0 3.065269 0.339564 -1.224504 22 6 0 1.725291 1.884006 -2.194854 23 8 0 2.607004 1.651827 -1.139185 24 8 0 3.821010 -0.134378 -0.423450 25 8 0 1.169557 2.933245 -2.353762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392911 0.000000 3 C 2.869680 2.862067 0.000000 4 C 2.206274 2.875588 1.392061 0.000000 5 H 1.087164 2.150387 3.487743 2.663315 0.000000 6 H 1.086548 2.140917 3.312009 2.455317 1.826775 7 H 2.651329 3.512373 2.151541 1.087120 2.665269 8 H 2.467319 3.292411 2.139605 1.086833 3.063041 9 C 5.334910 4.127554 4.998409 5.899806 5.626736 10 H 5.567248 4.323889 5.729224 6.489047 5.807401 11 C 5.344671 4.370827 4.700872 5.583826 5.474820 12 H 5.571751 4.773225 5.179471 5.878569 5.488162 13 H 3.412289 3.252609 1.091245 2.125468 3.803786 14 H 2.126636 1.091610 3.244549 3.438825 2.448300 15 C 3.299006 2.869188 1.393614 2.439873 4.187658 16 H 4.185613 3.485312 2.147859 3.411841 5.035467 17 H 3.558268 3.314376 2.142274 2.747952 4.547995 18 C 2.438767 1.393679 2.872575 3.274778 3.413768 19 H 3.418861 2.158366 3.515046 4.187886 4.301364 20 H 2.729259 2.136703 3.288951 3.476333 3.796901 21 C 5.523284 4.258920 4.650986 5.771481 6.059145 22 C 5.544570 4.656325 4.098103 5.218281 5.824238 23 O 5.657197 4.594151 4.107326 5.373623 6.170423 24 O 5.931226 4.598019 5.180992 6.291859 6.604264 25 O 5.978458 5.314551 4.160866 5.255129 6.178687 6 7 8 9 10 6 H 0.000000 7 H 3.012758 0.000000 8 H 2.211145 1.828028 0.000000 9 C 6.245004 6.305226 6.714079 0.000000 10 H 6.452604 6.898167 7.244798 1.082037 0.000000 11 C 6.342788 5.793484 6.531104 1.338106 2.195658 12 H 6.629868 5.899581 6.882336 2.195406 2.727112 13 H 4.086187 2.451568 3.079790 4.482966 5.316156 14 H 3.079693 3.868181 4.089375 3.285260 3.448251 15 C 3.555032 3.416055 2.737341 4.825765 5.512526 16 H 4.544031 4.292743 3.803818 4.387236 5.165693 17 H 3.478395 3.811307 2.599214 5.742820 6.343648 18 C 2.743729 4.183905 3.479718 4.195313 4.467038 19 H 3.807268 5.072436 4.479210 3.564845 3.796216 20 H 2.586499 4.474423 3.334229 5.241162 5.474701 21 C 6.284358 6.365252 6.474792 1.490418 2.258256 22 C 6.453252 5.486721 6.155604 2.291346 3.357672 23 O 6.426624 5.891596 6.149804 2.328190 3.349457 24 O 6.544282 7.024899 6.839104 2.437696 2.829456 25 O 6.870813 5.365147 6.235561 3.456631 4.500349 11 12 13 14 15 11 C 0.000000 12 H 1.082453 0.000000 13 H 3.944319 4.349700 0.000000 14 H 3.460909 3.768844 3.271323 0.000000 15 C 4.867622 5.577593 2.128566 3.405840 0.000000 16 H 4.490434 5.336474 2.445443 3.794296 1.086792 17 H 5.899056 6.619708 3.080612 4.083666 1.086496 18 C 4.672744 5.335591 3.443717 2.128377 2.201695 19 H 4.286333 5.086275 3.882352 2.466009 2.647845 20 H 5.747761 6.417089 4.092411 3.079884 2.466334 21 C 2.291220 3.357755 4.268110 3.732375 4.139811 22 C 1.490509 2.259370 3.251704 3.996457 4.226695 23 O 2.329003 3.351393 3.542703 4.137856 3.767601 24 O 3.457266 4.500919 5.011982 4.271222 4.370597 25 O 2.437338 2.830803 3.163400 4.727646 4.539426 16 17 18 19 20 16 H 0.000000 17 H 1.827811 0.000000 18 C 2.659822 2.452288 0.000000 19 H 2.663167 3.004709 1.086773 0.000000 20 H 3.067164 2.211570 1.086841 1.823905 0.000000 21 C 3.446733 4.982180 3.852478 3.046976 4.777502 22 C 3.668650 5.286575 4.695278 4.347112 5.682649 23 O 2.956322 4.714170 4.224204 3.656310 5.114583 24 O 3.624222 5.010327 3.883487 2.884081 4.634213 25 O 4.038668 5.601930 5.426059 5.238433 6.351662 21 22 23 24 25 21 C 0.000000 22 C 2.263277 0.000000 23 O 1.392595 1.394906 0.000000 24 O 1.198938 3.406433 2.275218 0.000000 25 O 3.405308 1.197912 2.276726 4.490725 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 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 -3.130762 -0.427086 -1.293646 2 6 0 -1.928922 -1.064581 -0.994682 3 6 0 -1.957287 1.193843 0.763198 4 6 0 -3.174659 1.287179 0.094524 5 1 0 -3.262075 0.049303 -2.262014 6 1 0 -4.048973 -0.803308 -0.851003 7 1 0 -3.358783 2.117068 -0.583128 8 1 0 -4.066427 0.889299 0.571649 9 6 0 2.187922 -0.823560 -1.168489 10 1 0 2.268594 -1.670345 -1.837258 11 6 0 2.133390 0.485185 -1.441879 12 1 0 2.142176 0.995866 -2.396254 13 1 0 -1.124591 1.777525 0.367283 14 1 0 -1.066417 -0.821739 -1.618163 15 6 0 -1.648327 0.124279 1.601492 16 1 0 -0.659715 0.063916 2.048837 17 1 0 -2.439753 -0.324524 2.195373 18 6 0 -1.676096 -1.619996 0.258288 19 1 0 -0.715921 -2.081826 0.472419 20 1 0 -2.507697 -2.048364 0.811610 21 6 0 2.124155 -0.990014 0.311231 22 6 0 2.037465 1.223892 -0.150860 23 8 0 2.045554 0.280298 0.876431 24 8 0 2.123456 -1.991654 0.970146 25 8 0 1.960779 2.401642 0.054121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0670807 0.4766931 0.4227576 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23146 -19.18361 -19.18340 -10.35748 -10.35744 Alpha occ. eigenvalues -- -10.26102 -10.26014 -10.18569 -10.18533 -10.18463 Alpha occ. eigenvalues -- -10.18262 -10.17533 -10.17225 -1.15560 -1.09250 Alpha occ. eigenvalues -- -1.05459 -0.86045 -0.79654 -0.75850 -0.71266 Alpha occ. eigenvalues -- -0.68491 -0.64581 -0.63908 -0.60830 -0.56385 Alpha occ. eigenvalues -- -0.52672 -0.52613 -0.51194 -0.49079 -0.47637 Alpha occ. eigenvalues -- -0.47441 -0.45469 -0.45024 -0.43581 -0.42904 Alpha occ. eigenvalues -- -0.42335 -0.39878 -0.37910 -0.36951 -0.35588 Alpha occ. eigenvalues -- -0.34858 -0.34176 -0.33671 -0.33062 -0.32944 Alpha occ. eigenvalues -- -0.30211 -0.22935 -0.21344 Alpha virt. eigenvalues -- -0.12016 0.00058 0.00846 0.02034 0.04751 Alpha virt. eigenvalues -- 0.08234 0.09263 0.11112 0.11842 0.12227 Alpha virt. eigenvalues -- 0.13341 0.13639 0.15293 0.17184 0.18177 Alpha virt. eigenvalues -- 0.18644 0.19008 0.19558 0.21303 0.22729 Alpha virt. eigenvalues -- 0.23528 0.26395 0.30192 0.30688 0.32873 Alpha virt. eigenvalues -- 0.36345 0.38895 0.39258 0.40857 0.43535 Alpha virt. eigenvalues -- 0.47976 0.48422 0.49114 0.53187 0.53971 Alpha virt. eigenvalues -- 0.54630 0.55638 0.57433 0.57699 0.58627 Alpha virt. eigenvalues -- 0.59517 0.60557 0.61998 0.62314 0.62716 Alpha virt. eigenvalues -- 0.64108 0.64771 0.65234 0.66124 0.67511 Alpha virt. eigenvalues -- 0.71253 0.73478 0.73997 0.75466 0.77975 Alpha virt. eigenvalues -- 0.79154 0.79958 0.80779 0.83538 0.84504 Alpha virt. eigenvalues -- 0.85403 0.86287 0.87646 0.88763 0.90141 Alpha virt. eigenvalues -- 0.91354 0.92672 0.93033 0.93881 0.94599 Alpha virt. eigenvalues -- 0.96333 0.96953 0.99057 1.01003 1.02994 Alpha virt. eigenvalues -- 1.03532 1.06263 1.07517 1.08361 1.10707 Alpha virt. eigenvalues -- 1.12059 1.12627 1.16623 1.21460 1.22516 Alpha virt. eigenvalues -- 1.28415 1.28874 1.31714 1.34867 1.36117 Alpha virt. eigenvalues -- 1.40734 1.42480 1.46825 1.48952 1.50926 Alpha virt. eigenvalues -- 1.52397 1.53065 1.54140 1.59548 1.60481 Alpha virt. eigenvalues -- 1.64257 1.70231 1.72906 1.73300 1.74547 Alpha virt. eigenvalues -- 1.76733 1.77583 1.77783 1.78737 1.81097 Alpha virt. eigenvalues -- 1.81917 1.83465 1.86975 1.90171 1.91153 Alpha virt. eigenvalues -- 1.92886 1.96397 1.97958 2.02318 2.03776 Alpha virt. eigenvalues -- 2.04835 2.05639 2.06143 2.06696 2.07832 Alpha virt. eigenvalues -- 2.10802 2.13726 2.17979 2.22433 2.24459 Alpha virt. eigenvalues -- 2.25689 2.26062 2.28018 2.30157 2.31115 Alpha virt. eigenvalues -- 2.31550 2.35613 2.48930 2.50512 2.50987 Alpha virt. eigenvalues -- 2.52216 2.56988 2.58068 2.59117 2.61019 Alpha virt. eigenvalues -- 2.63609 2.66520 2.73420 2.76541 2.79858 Alpha virt. eigenvalues -- 2.81618 2.85294 2.89433 2.91443 2.96428 Alpha virt. eigenvalues -- 3.00428 3.12110 3.19887 3.96202 3.98391 Alpha virt. eigenvalues -- 4.08589 4.12363 4.26997 4.29462 4.32368 Alpha virt. eigenvalues -- 4.34367 4.38743 4.43395 4.43578 4.53781 Alpha virt. eigenvalues -- 4.82918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092222 0.567161 -0.022314 0.107367 0.364305 0.371632 2 C 0.567161 4.737674 -0.041867 -0.024408 -0.026055 -0.035040 3 C -0.022314 -0.041867 4.740221 0.563395 0.000349 -0.001350 4 C 0.107367 -0.024408 0.563395 5.094970 -0.006871 -0.013333 5 H 0.364305 -0.026055 0.000349 -0.006871 0.571188 -0.041480 6 H 0.371632 -0.035040 -0.001350 -0.013333 -0.041480 0.572301 7 H -0.007369 0.000452 -0.025938 0.364725 -0.001469 0.000840 8 H -0.013286 -0.001514 -0.035487 0.370743 0.000915 -0.004044 9 C 0.000013 -0.000734 0.000010 -0.000001 -0.000001 0.000000 10 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 11 C 0.000017 -0.000529 0.000011 -0.000001 -0.000001 0.000000 12 H 0.000000 -0.000006 0.000000 0.000000 0.000000 0.000000 13 H 0.000331 -0.001056 0.373669 -0.053956 0.000069 -0.000052 14 H -0.054516 0.370052 -0.001154 0.000353 -0.007349 0.005873 15 C -0.021534 -0.022884 0.561143 -0.041995 0.000206 0.001113 16 H 0.000201 0.000369 -0.026224 0.005108 -0.000001 -0.000006 17 H 0.001135 -0.001347 -0.035746 -0.008907 -0.000006 -0.000174 18 C -0.042082 0.562856 -0.023269 -0.021010 0.005191 -0.009142 19 H 0.005083 -0.027224 0.000540 0.000219 -0.000201 -0.000068 20 H -0.009046 -0.035375 -0.001523 0.001253 -0.000052 0.005064 21 C -0.000003 0.000031 0.000049 -0.000003 0.000000 0.000000 22 C -0.000003 -0.000014 -0.000143 0.000004 0.000000 0.000000 23 O 0.000000 -0.000006 -0.000007 0.000002 0.000000 0.000000 24 O 0.000000 0.000012 0.000002 0.000000 0.000000 0.000000 25 O 0.000000 0.000003 -0.000644 0.000005 0.000000 0.000000 7 8 9 10 11 12 1 C -0.007369 -0.013286 0.000013 0.000000 0.000017 0.000000 2 C 0.000452 -0.001514 -0.000734 0.000002 -0.000529 -0.000006 3 C -0.025938 -0.035487 0.000010 0.000000 0.000011 0.000000 4 C 0.364725 0.370743 -0.000001 0.000000 -0.000001 0.000000 5 H -0.001469 0.000915 -0.000001 0.000000 -0.000001 0.000000 6 H 0.000840 -0.004044 0.000000 0.000000 0.000000 0.000000 7 H 0.567186 -0.041336 0.000000 0.000000 0.000000 0.000000 8 H -0.041336 0.574879 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 5.213943 0.358617 0.462667 -0.029341 10 H 0.000000 0.000000 0.358617 0.497103 -0.029301 -0.001830 11 C 0.000000 0.000000 0.462667 -0.029301 5.217940 0.358286 12 H 0.000000 0.000000 -0.029341 -0.001830 0.358286 0.498673 13 H -0.006883 0.005677 -0.000097 0.000000 0.000094 0.000007 14 H 0.000046 -0.000059 0.002780 0.000085 0.001824 0.000039 15 C 0.005218 -0.008765 -0.000061 0.000000 -0.000037 0.000000 16 H -0.000201 -0.000053 0.000096 -0.000001 0.000010 -0.000001 17 H -0.000060 0.004964 0.000000 0.000000 0.000000 0.000000 18 C 0.000210 0.001328 0.000187 0.000000 -0.000008 -0.000001 19 H -0.000002 -0.000009 -0.000136 0.000046 -0.000095 0.000000 20 H -0.000009 -0.000197 0.000002 0.000000 0.000001 0.000000 21 C 0.000000 0.000000 0.338925 -0.027260 -0.028184 0.004083 22 C -0.000001 0.000000 -0.028194 0.004100 0.337185 -0.027226 23 O 0.000000 0.000000 -0.095837 0.002317 -0.096241 0.002327 24 O 0.000000 0.000000 -0.067971 -0.000145 0.004266 -0.000036 25 O 0.000000 0.000000 0.004193 -0.000036 -0.068427 -0.000081 13 14 15 16 17 18 1 C 0.000331 -0.054516 -0.021534 0.000201 0.001135 -0.042082 2 C -0.001056 0.370052 -0.022884 0.000369 -0.001347 0.562856 3 C 0.373669 -0.001154 0.561143 -0.026224 -0.035746 -0.023269 4 C -0.053956 0.000353 -0.041995 0.005108 -0.008907 -0.021010 5 H 0.000069 -0.007349 0.000206 -0.000001 -0.000006 0.005191 6 H -0.000052 0.005873 0.001113 -0.000006 -0.000174 -0.009142 7 H -0.006883 0.000046 0.005218 -0.000201 -0.000060 0.000210 8 H 0.005677 -0.000059 -0.008765 -0.000053 0.004964 0.001328 9 C -0.000097 0.002780 -0.000061 0.000096 0.000000 0.000187 10 H 0.000000 0.000085 0.000000 -0.000001 0.000000 0.000000 11 C 0.000094 0.001824 -0.000037 0.000010 0.000000 -0.000008 12 H 0.000007 0.000039 0.000000 -0.000001 0.000000 -0.000001 13 H 0.613401 -0.000407 -0.054816 -0.006966 0.005642 0.000474 14 H -0.000407 0.643554 0.000365 0.000059 -0.000058 -0.057477 15 C -0.054816 0.000365 5.111202 0.363007 0.369177 0.110383 16 H -0.006966 0.000059 0.363007 0.546754 -0.038664 -0.007211 17 H 0.005642 -0.000058 0.369177 -0.038664 0.572794 -0.013198 18 C 0.000474 -0.057477 0.110383 -0.007211 -0.013198 5.116322 19 H 0.000060 -0.007157 -0.008143 -0.001719 0.000848 0.358803 20 H -0.000058 0.005947 -0.013179 0.000940 -0.004105 0.370402 21 C 0.000012 0.000045 0.000361 0.000617 -0.000007 0.000334 22 C 0.002562 0.000008 0.000184 0.000093 -0.000001 0.000089 23 O -0.000253 -0.000034 -0.000872 0.003869 0.000017 0.000040 24 O 0.000002 -0.000034 -0.000073 0.000128 -0.000001 -0.001737 25 O 0.002600 -0.000008 -0.000023 -0.000031 0.000000 -0.000001 19 20 21 22 23 24 1 C 0.005083 -0.009046 -0.000003 -0.000003 0.000000 0.000000 2 C -0.027224 -0.035375 0.000031 -0.000014 -0.000006 0.000012 3 C 0.000540 -0.001523 0.000049 -0.000143 -0.000007 0.000002 4 C 0.000219 0.001253 -0.000003 0.000004 0.000002 0.000000 5 H -0.000201 -0.000052 0.000000 0.000000 0.000000 0.000000 6 H -0.000068 0.005064 0.000000 0.000000 0.000000 0.000000 7 H -0.000002 -0.000009 0.000000 -0.000001 0.000000 0.000000 8 H -0.000009 -0.000197 0.000000 0.000000 0.000000 0.000000 9 C -0.000136 0.000002 0.338925 -0.028194 -0.095837 -0.067971 10 H 0.000046 0.000000 -0.027260 0.004100 0.002317 -0.000145 11 C -0.000095 0.000001 -0.028184 0.337185 -0.096241 0.004266 12 H 0.000000 0.000000 0.004083 -0.027226 0.002327 -0.000036 13 H 0.000060 -0.000058 0.000012 0.002562 -0.000253 0.000002 14 H -0.007157 0.005947 0.000045 0.000008 -0.000034 -0.000034 15 C -0.008143 -0.013179 0.000361 0.000184 -0.000872 -0.000073 16 H -0.001719 0.000940 0.000617 0.000093 0.003869 0.000128 17 H 0.000848 -0.004105 -0.000007 -0.000001 0.000017 -0.000001 18 C 0.358803 0.370402 0.000334 0.000089 0.000040 -0.001737 19 H 0.557437 -0.038841 0.002420 -0.000013 -0.000318 0.005788 20 H -0.038841 0.570701 -0.000009 -0.000001 0.000001 0.000010 21 C 0.002420 -0.000009 4.308568 -0.037206 0.224976 0.583638 22 C -0.000013 -0.000001 -0.037206 4.304082 0.225190 -0.000234 23 O -0.000318 0.000001 0.224976 0.225190 8.320774 -0.061708 24 O 0.005788 0.000010 0.583638 -0.000234 -0.061708 7.963819 25 O 0.000002 0.000000 -0.000172 0.595632 -0.062076 -0.000026 25 1 C 0.000000 2 C 0.000003 3 C -0.000644 4 C 0.000005 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.004193 10 H -0.000036 11 C -0.068427 12 H -0.000081 13 H 0.002600 14 H -0.000008 15 C -0.000023 16 H -0.000031 17 H 0.000000 18 C -0.000001 19 H 0.000002 20 H 0.000000 21 C -0.000172 22 C 0.595632 23 O -0.062076 24 O -0.000026 25 O 7.949479 Mulliken charges: 1 1 C -0.339315 2 C -0.020554 3 C -0.023725 4 C -0.337659 5 H 0.141262 6 H 0.147866 7 H 0.144592 8 H 0.146244 9 C -0.159061 10 H 0.196303 11 C -0.159477 12 H 0.195106 13 H 0.119945 14 H 0.097224 15 C -0.349976 16 H 0.159825 17 H 0.147696 18 C -0.351485 19 H 0.152676 20 H 0.148073 21 C 0.628783 22 C 0.623908 23 O -0.462161 24 O -0.425701 25 O -0.420390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050186 2 C 0.076670 3 C 0.096220 4 C -0.046823 9 C 0.037242 11 C 0.035629 15 C -0.042455 18 C -0.050735 21 C 0.628783 22 C 0.623908 23 O -0.462161 24 O -0.425701 25 O -0.420390 Electronic spatial extent (au): = 2843.1056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3662 Y= -0.7448 Z= -3.7285 Tot= 3.8198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.5554 YY= -86.2662 ZZ= -73.6212 XY= -1.3501 XZ= -9.0064 YZ= -1.4314 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2588 YY= -9.4519 ZZ= 3.1930 XY= -1.3501 XZ= -9.0064 YZ= -1.4314 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7265 YYY= -4.7080 ZZZ= -7.8315 XYY= -4.6081 XXY= -2.1288 XXZ= -12.4983 XZZ= 13.8885 YZZ= 3.0194 YYZ= -8.3967 XYZ= 13.6253 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2267.6912 YYYY= -881.7432 ZZZZ= -513.4965 XXXY= 9.0697 XXXZ= -23.0695 YYYX= -21.0828 YYYZ= -7.5978 ZZZX= -12.5811 ZZZY= -19.6916 XXYY= -570.3327 XXZZ= -475.6182 YYZZ= -226.4449 XXYZ= -16.6116 YYXZ= -20.1935 ZZXY= 6.7627 N-N= 7.527401993907D+02 E-N=-2.935007825116D+03 KE= 6.081542014388D+02 YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Tue Mar 18 18:02:36 2014. Job cpu time: 0 days 7 hours 22 minutes 33.8 seconds. File lengths (MBytes): RWF= 147 Int= 0 D2E= 0 Chk= 5 Scr= 1