Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104846/Gau-23300.inp" -scrdir="/home/scan-user-1/run/104846/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23301. 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 29-Jan-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8732634.cx1b/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- exo optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.61871 0.84249 -0.30435 C 0.31363 0.29943 -0.8799 C 0.17869 2.84789 -0.6701 C 1.53874 2.35827 -0.1803 H 1.80508 0.3807 0.69865 H 2.47014 0.55248 -0.9714 H 1.68539 2.66829 0.88571 H 2.34885 2.84002 -0.78497 C -0.83743 0.68361 0.04577 H -1.79728 0.27743 -0.36376 C -0.9172 2.19928 0.17115 H -1.91803 2.5647 -0.17352 H 0.11962 3.96358 -0.57829 H 0.37273 -0.81625 -0.97174 C 0.27471 2.49963 -2.77798 C 0.3543 1.15354 -2.79793 C 1.79683 0.77756 -2.93937 C 1.66265 3.04696 -2.90573 H -0.59203 3.15537 -2.68906 H -0.42899 0.39791 -2.72993 O 2.40422 -0.27428 -3.00711 O 2.14176 4.16458 -2.94132 O 2.55784 1.96239 -3.00131 Add virtual bond connecting atoms C15 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C16 and C2 Dist= 3.97D+00. Add virtual bond connecting atoms C17 and H6 Dist= 3.95D+00. Add virtual bond connecting atoms H20 and C2 Dist= 3.77D+00. 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) 1.5262 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,20) 1.9959 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.1386 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(6,17) 2.0921 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.5229 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.1198 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3486 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4974 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4974 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0905 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.2165 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4095 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2165 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4095 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(1,2,16) 100.5533 calculate D2E/DX2 analytically ! ! A10 A(1,2,20) 130.5514 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 117.7868 calculate D2E/DX2 analytically ! ! A13 A(9,2,20) 105.6133 calculate D2E/DX2 analytically ! ! A14 A(14,2,16) 109.2041 calculate D2E/DX2 analytically ! ! A15 A(14,2,20) 89.5865 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.0642 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A18 A(4,3,15) 102.9478 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A20 A(11,3,15) 120.4184 calculate D2E/DX2 analytically ! ! A21 A(13,3,15) 104.1913 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A23 A(1,4,7) 110.2561 calculate D2E/DX2 analytically ! ! A24 A(1,4,8) 110.2558 calculate D2E/DX2 analytically ! ! A25 A(3,4,7) 109.4746 calculate D2E/DX2 analytically ! ! A26 A(3,4,8) 109.4724 calculate D2E/DX2 analytically ! ! A27 A(7,4,8) 107.4686 calculate D2E/DX2 analytically ! ! A28 A(1,6,17) 106.7242 calculate D2E/DX2 analytically ! ! A29 A(2,9,10) 109.4716 calculate D2E/DX2 analytically ! ! A30 A(2,9,11) 109.8738 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 110.2543 calculate D2E/DX2 analytically ! ! A32 A(3,11,9) 109.8742 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 109.4759 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 110.2576 calculate D2E/DX2 analytically ! ! A35 A(3,15,16) 100.3566 calculate D2E/DX2 analytically ! ! A36 A(3,15,18) 93.7948 calculate D2E/DX2 analytically ! ! A37 A(3,15,19) 77.6442 calculate D2E/DX2 analytically ! ! A38 A(16,15,18) 107.9913 calculate D2E/DX2 analytically ! ! A39 A(16,15,19) 130.416 calculate D2E/DX2 analytically ! ! A40 A(18,15,19) 121.5928 calculate D2E/DX2 analytically ! ! A41 A(2,16,15) 113.0359 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 90.1608 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 107.9913 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 130.416 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 121.5928 calculate D2E/DX2 analytically ! ! A46 A(6,17,16) 104.3709 calculate D2E/DX2 analytically ! ! A47 A(6,17,21) 78.3854 calculate D2E/DX2 analytically ! ! A48 A(6,17,23) 87.5936 calculate D2E/DX2 analytically ! ! A49 A(16,17,21) 134.696 calculate D2E/DX2 analytically ! ! A50 A(16,17,23) 108.2523 calculate D2E/DX2 analytically ! ! A51 A(21,17,23) 117.0517 calculate D2E/DX2 analytically ! ! A52 A(15,18,22) 134.696 calculate D2E/DX2 analytically ! ! A53 A(15,18,23) 108.2523 calculate D2E/DX2 analytically ! ! A54 A(22,18,23) 117.0517 calculate D2E/DX2 analytically ! ! A55 A(17,23,18) 107.5129 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(4,1,2,16) 64.9367 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) 72.5602 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 61.6752 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -58.8141 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) -173.8461 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) -166.2226 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) 179.2401 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 58.7508 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,16) -56.2812 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,20) -48.6577 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 120.8008 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -120.693 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) 0.0551 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 118.5613 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -118.4515 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) 0.0547 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,17) 40.4024 calculate D2E/DX2 analytically ! ! D23 D(4,1,6,17) -80.5848 calculate D2E/DX2 analytically ! ! D24 D(5,1,6,17) 159.2156 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,10) -179.3055 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,11) 59.4798 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,10) -58.817 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,11) 179.9683 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,10) 67.0456 calculate D2E/DX2 analytically ! ! D30 D(16,2,9,11) -54.1692 calculate D2E/DX2 analytically ! ! D31 D(20,2,9,10) 36.5223 calculate D2E/DX2 analytically ! ! D32 D(20,2,9,11) -84.6924 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,15) -65.0282 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,17) 44.6557 calculate D2E/DX2 analytically ! ! D35 D(9,2,16,15) 53.2474 calculate D2E/DX2 analytically ! ! D36 D(9,2,16,17) 162.9313 calculate D2E/DX2 analytically ! ! D37 D(14,2,16,15) 179.4371 calculate D2E/DX2 analytically ! ! D38 D(14,2,16,17) -70.879 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,7) -61.7392 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,8) -179.3038 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,7) 58.7519 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,8) -58.8127 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,1) -69.5057 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,7) 169.2756 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,8) 51.7111 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,9) -59.5417 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,12) 179.2366 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,9) 179.9679 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,12) 58.7461 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 59.0005 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -62.2212 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,16) 64.7905 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,18) -44.2841 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,19) -165.8144 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) -56.7857 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,18) -165.8603 calculate D2E/DX2 analytically ! ! D59 D(11,3,15,19) 72.6094 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,16) 179.4953 calculate D2E/DX2 analytically ! ! D61 D(13,3,15,18) 70.4207 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,19) -51.1096 calculate D2E/DX2 analytically ! ! D63 D(1,6,17,16) -4.2561 calculate D2E/DX2 analytically ! ! D64 D(1,6,17,21) -137.7739 calculate D2E/DX2 analytically ! ! D65 D(1,6,17,23) 103.9742 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,3) 0.0517 calculate D2E/DX2 analytically ! ! D67 D(2,9,11,12) 120.8031 calculate D2E/DX2 analytically ! ! D68 D(10,9,11,3) -120.6921 calculate D2E/DX2 analytically ! ! D69 D(10,9,11,12) 0.0593 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) 0.6482 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,17) -97.4746 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,20) 82.5254 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 98.1228 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,20) 180.0 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,2) -81.8772 calculate D2E/DX2 analytically ! ! D77 D(19,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,22) -77.8207 calculate D2E/DX2 analytically ! ! D80 D(3,15,18,23) 102.1793 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,22) -180.0 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,23) 0.0 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,22) 0.0 calculate D2E/DX2 analytically ! ! D84 D(19,15,18,23) 180.0 calculate D2E/DX2 analytically ! ! D85 D(2,16,17,6) -22.1248 calculate D2E/DX2 analytically ! ! D86 D(2,16,17,21) 65.6482 calculate D2E/DX2 analytically ! ! D87 D(2,16,17,23) -114.3518 calculate D2E/DX2 analytically ! ! D88 D(15,16,17,6) 92.227 calculate D2E/DX2 analytically ! ! D89 D(15,16,17,21) 180.0 calculate D2E/DX2 analytically ! ! D90 D(15,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D91 D(20,16,17,6) -87.773 calculate D2E/DX2 analytically ! ! D92 D(20,16,17,21) 0.0 calculate D2E/DX2 analytically ! ! D93 D(20,16,17,23) 180.0 calculate D2E/DX2 analytically ! ! D94 D(6,17,23,18) -104.3426 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,18) 0.0 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,18) 180.0 calculate D2E/DX2 analytically ! ! D97 D(15,18,23,17) 0.0 calculate D2E/DX2 analytically ! ! D98 D(22,18,23,17) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.618708 0.842487 -0.304352 2 6 0 0.313632 0.299432 -0.879900 3 6 0 0.178691 2.847893 -0.670103 4 6 0 1.538741 2.358266 -0.180296 5 1 0 1.805078 0.380702 0.698654 6 1 0 2.470142 0.552478 -0.971395 7 1 0 1.685392 2.668292 0.885710 8 1 0 2.348850 2.840022 -0.784973 9 6 0 -0.837427 0.683606 0.045772 10 1 0 -1.797277 0.277434 -0.363755 11 6 0 -0.917203 2.199283 0.171150 12 1 0 -1.918030 2.564703 -0.173519 13 1 0 0.119618 3.963582 -0.578290 14 1 0 0.372726 -0.816246 -0.971740 15 6 0 0.274712 2.499634 -2.777981 16 6 0 0.354304 1.153538 -2.797932 17 6 0 1.796834 0.777560 -2.939370 18 6 0 1.662650 3.046961 -2.905734 19 1 0 -0.592029 3.155370 -2.689059 20 1 0 -0.428987 0.397914 -2.729929 21 8 0 2.404218 -0.274282 -3.007112 22 8 0 2.141759 4.164576 -2.941321 23 8 0 2.557841 1.962391 -3.001308 --------------------------------------------------------------------- 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 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256618 3.936056 3.757172 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.935944 3.257413 2.173253 3.462936 4.403644 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 3.266695 2.906048 2.138610 2.892355 4.349584 16 C 2.813079 2.100000 2.725680 3.115490 3.863695 17 C 2.641830 2.582617 3.471921 3.190256 3.659614 18 C 3.410106 3.670527 2.690688 2.813834 4.485625 19 H 3.990439 3.499951 2.182827 3.386656 4.992144 20 H 3.205327 1.995943 3.257998 3.770352 4.092251 21 O 3.028055 3.037224 4.490274 3.958567 3.810600 22 O 4.273578 4.746667 3.278067 3.354049 5.261224 23 O 3.067528 3.507461 3.446590 3.025457 4.093667 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 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180404 12 H 4.893026 3.757306 4.319252 2.180440 2.298341 13 H 4.161144 2.504540 2.504911 3.473274 4.160313 14 H 2.504507 4.161155 4.160317 2.179301 2.504934 15 C 3.446023 3.929516 2.896548 3.536720 3.880695 16 C 2.859070 4.199463 3.297643 3.118928 3.364829 17 C 2.092111 4.268316 3.033133 3.982364 4.449893 18 C 3.258244 3.810374 2.238598 4.532904 5.109112 19 H 4.370618 4.266481 3.517635 3.694474 3.891295 20 H 3.394301 4.764247 4.178890 2.820099 2.735966 21 O 2.198186 4.932496 3.826207 4.554768 4.994425 22 O 4.127433 4.134405 2.539128 5.469500 6.104894 23 O 2.473073 4.045784 2.392917 4.737914 5.363097 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.504538 0.000000 14 H 3.473259 4.161194 4.802668 0.000000 15 C 3.195035 3.405227 2.646854 3.777191 0.000000 16 C 3.394961 3.747323 3.588625 2.686144 1.348594 17 C 4.366077 4.964275 4.305635 2.905145 2.304005 18 C 4.103829 4.529772 2.939070 4.508725 1.497417 19 H 3.033255 2.904325 2.369597 4.433246 1.090475 20 H 3.449572 3.667077 4.200536 2.282138 2.216918 21 O 5.220317 5.896687 5.392408 2.926333 3.504555 22 O 4.786137 5.167418 3.116628 5.640684 2.506906 23 O 4.711320 5.328469 3.977526 4.076113 2.356095 16 17 18 19 20 16 C 0.000000 17 C 1.497417 0.000000 18 C 2.304005 2.273614 0.000000 19 H 2.216918 3.379838 2.267658 0.000000 20 H 1.090475 2.267658 3.379838 2.762574 0.000000 21 O 2.506906 1.216502 3.404535 4.565213 2.925018 22 O 3.504555 3.404535 1.216502 2.925018 4.565213 23 O 2.356095 1.409537 1.409537 3.382658 3.382658 21 22 23 21 O 0.000000 22 O 4.447098 0.000000 23 O 2.241951 2.241951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871285 0.800730 1.287662 2 6 0 1.363970 1.163500 -0.110568 3 6 0 1.055147 -1.371810 0.073028 4 6 0 0.686872 -0.707080 1.396617 5 1 0 1.611882 1.156714 2.048447 6 1 0 -0.097104 1.325374 1.490057 7 1 0 1.332824 -1.118645 2.213533 8 1 0 -0.375635 -0.950154 1.653508 9 6 0 2.692864 0.458865 -0.369264 10 1 0 3.067071 0.730507 -1.389157 11 6 0 2.509352 -1.048980 -0.259318 12 1 0 2.791141 -1.545142 -1.222854 13 1 0 0.919920 -2.481737 0.153385 14 1 0 1.499160 2.273424 -0.190925 15 6 0 -0.518735 -0.745015 -1.232221 16 6 0 -0.292250 0.584037 -1.264325 17 6 0 -1.212270 1.233962 -0.277704 18 6 0 -1.594104 -1.006707 -0.223579 19 1 0 -0.055859 -1.554921 -1.796964 20 1 0 0.408092 1.167622 -1.862729 21 8 0 -1.412732 2.379469 0.079373 22 8 0 -2.159584 -2.003188 0.185239 23 8 0 -1.986970 0.227211 0.333105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629202 0.8845914 0.6755626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7898721185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.119110403287 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 1.0025 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.29D-02 Max=1.04D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.75D-03 Max=4.91D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.04D-04 Max=1.61D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=2.10D-04 Max=2.82D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.71D-05 Max=7.33D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.15D-05 Max=2.15D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.95D-06 Max=3.71D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.07D-07 Max=8.81D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 67 RMS=1.83D-07 Max=2.33D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 33 RMS=4.44D-08 Max=5.48D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.59D-09 Max=6.81D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.57350 -1.45859 -1.41428 -1.38154 -1.26019 Alpha occ. eigenvalues -- -1.14906 -1.14179 -0.97512 -0.86220 -0.85461 Alpha occ. eigenvalues -- -0.83809 -0.82416 -0.68926 -0.67397 -0.65630 Alpha occ. eigenvalues -- -0.63630 -0.63112 -0.60193 -0.57696 -0.56552 Alpha occ. eigenvalues -- -0.56149 -0.55820 -0.53024 -0.50539 -0.49858 Alpha occ. eigenvalues -- -0.47429 -0.46661 -0.45527 -0.44552 -0.44166 Alpha occ. eigenvalues -- -0.43332 -0.42564 -0.36483 -0.34807 Alpha virt. eigenvalues -- -0.06090 -0.04002 0.00485 0.04484 0.05455 Alpha virt. eigenvalues -- 0.05574 0.07521 0.09144 0.11286 0.11870 Alpha virt. eigenvalues -- 0.12137 0.13179 0.13248 0.13446 0.13568 Alpha virt. eigenvalues -- 0.13942 0.14054 0.14452 0.14830 0.14881 Alpha virt. eigenvalues -- 0.15940 0.16598 0.16724 0.16973 0.17211 Alpha virt. eigenvalues -- 0.18594 0.21778 0.22004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148893 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144727 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.170956 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891188 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.889342 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898549 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.125934 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.874695 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.130410 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874993 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.879098 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871662 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148640 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.161416 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.668330 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.675359 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.810087 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.802765 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256880 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.248579 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.260617 Mulliken charges: 1 1 C -0.176968 2 C -0.148893 3 C -0.144727 4 C -0.170956 5 H 0.110089 6 H 0.108812 7 H 0.110658 8 H 0.101451 9 C -0.125934 10 H 0.125305 11 C -0.130410 12 H 0.125007 13 H 0.120902 14 H 0.128338 15 C -0.148640 16 C -0.161416 17 C 0.331670 18 C 0.324641 19 H 0.189913 20 H 0.197235 21 O -0.256880 22 O -0.248579 23 O -0.260617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041933 2 C -0.020555 3 C -0.023825 4 C 0.041152 9 C -0.000629 11 C -0.005403 15 C 0.041273 16 C 0.035818 17 C 0.331670 18 C 0.324641 21 O -0.256880 22 O -0.248579 23 O -0.260617 APT charges: 1 1 C -0.176968 2 C -0.148893 3 C -0.144727 4 C -0.170956 5 H 0.110089 6 H 0.108812 7 H 0.110658 8 H 0.101451 9 C -0.125934 10 H 0.125305 11 C -0.130410 12 H 0.125007 13 H 0.120902 14 H 0.128338 15 C -0.148640 16 C -0.161416 17 C 0.331670 18 C 0.324641 19 H 0.189913 20 H 0.197235 21 O -0.256880 22 O -0.248579 23 O -0.260617 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041933 2 C -0.020555 3 C -0.023825 4 C 0.041152 9 C -0.000629 11 C -0.005403 15 C 0.041273 16 C 0.035818 17 C 0.331670 18 C 0.324641 21 O -0.256880 22 O -0.248579 23 O -0.260617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9146 Y= -0.6313 Z= -2.7030 Tot= 4.7988 N-N= 4.727898721185D+02 E-N=-8.478425788121D+02 KE=-4.695176494735D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.300 4.692 117.508 2.329 -1.677 50.976 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 -0.014208274 0.004241738 -0.012991694 2 6 -0.027398033 -0.013727473 0.142602447 3 6 -0.027692463 -0.005418422 0.134613442 4 6 -0.013917001 -0.002124098 -0.018278436 5 1 -0.001318033 -0.001124467 -0.000030996 6 1 0.005770953 -0.000665059 0.010702009 7 1 -0.001630462 0.001061539 0.000037807 8 1 0.003537260 0.000640882 0.004469698 9 6 0.041443635 0.092250419 -0.117208929 10 1 0.004545891 -0.010352654 0.031335701 11 6 0.049754116 -0.066219444 -0.131486709 12 1 0.003875318 0.005397073 0.032297398 13 1 -0.001770350 -0.007501254 -0.018476249 14 1 -0.002451278 0.010414110 -0.018516784 15 6 -0.007320482 0.054593252 0.030856223 16 6 0.001102919 -0.062274282 0.012288556 17 6 -0.004974096 0.004506006 -0.019978883 18 6 -0.003474924 -0.001604490 -0.010737842 19 1 -0.004877229 0.001850024 -0.016978144 20 1 -0.008218106 -0.001351642 -0.023439563 21 8 0.004674101 -0.007452284 -0.006588149 22 8 0.002407696 0.004252037 -0.000971152 23 8 0.002138842 0.000608486 -0.003519749 ------------------------------------------------------------------- Cartesian Forces: Max 0.142602447 RMS 0.038477979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088741158 RMS 0.013888974 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08981 0.00383 0.00427 0.00514 0.01031 Eigenvalues --- 0.01058 0.01449 0.01611 0.01751 0.01893 Eigenvalues --- 0.01983 0.02102 0.02340 0.02804 0.02851 Eigenvalues --- 0.03037 0.03258 0.03356 0.03625 0.03671 Eigenvalues --- 0.03941 0.04053 0.04222 0.04525 0.04890 Eigenvalues --- 0.05151 0.05415 0.05756 0.06163 0.06849 Eigenvalues --- 0.07183 0.07855 0.08003 0.08978 0.09682 Eigenvalues --- 0.10855 0.11335 0.14643 0.15419 0.19566 Eigenvalues --- 0.22234 0.23532 0.25875 0.26419 0.28706 Eigenvalues --- 0.31202 0.31574 0.32010 0.32264 0.32469 Eigenvalues --- 0.32656 0.33377 0.33814 0.34212 0.36501 Eigenvalues --- 0.36896 0.37307 0.38670 0.43336 0.47507 Eigenvalues --- 0.70108 1.18909 1.19904 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 0.56738 0.46196 0.23456 -0.19586 -0.18988 D75 D91 R8 D72 A10 1 -0.14908 0.14346 0.14274 -0.14068 -0.13908 RFO step: Lambda0=4.808934250D-04 Lambda=-1.18253414D-01. 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)= 0.02835106 RMS(Int)= 0.00154773 Iteration 2 RMS(Cart)= 0.00162888 RMS(Int)= 0.00077644 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00077644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01711 0.00000 -0.01377 -0.01462 2.86954 R2 2.87795 -0.00500 0.00000 0.00247 0.00124 2.87919 R3 2.11616 0.00022 0.00000 0.00134 0.00134 2.11749 R4 2.11615 0.00948 0.00000 0.00672 0.00676 2.12291 R5 2.88417 -0.08839 0.00000 -0.12949 -0.12870 2.75547 R6 2.11840 -0.00898 0.00000 -0.00961 -0.00961 2.10879 R7 3.96842 -0.00210 0.00000 -0.01273 -0.01334 3.95509 R8 3.77179 0.01120 0.00000 0.04363 0.04380 3.81558 R9 2.88416 -0.01971 0.00000 -0.01697 -0.01749 2.86666 R10 2.88416 -0.08874 0.00000 -0.13302 -0.13185 2.75231 R11 2.11842 -0.00889 0.00000 -0.00947 -0.00947 2.10895 R12 4.04139 0.00395 0.00000 -0.00769 -0.00836 4.03302 R13 2.11615 0.00012 0.00000 0.00180 0.00180 2.11795 R14 2.11615 0.00042 0.00000 0.00103 0.00103 2.11718 R15 3.95352 0.02196 0.00000 0.06086 0.06162 4.01514 R16 2.11616 -0.01160 0.00000 -0.01028 -0.01028 2.10588 R17 2.87795 -0.06419 0.00000 -0.10929 -0.10669 2.77126 R18 2.11614 -0.01164 0.00000 -0.01094 -0.01094 2.10520 R19 2.54847 0.04415 0.00000 0.04448 0.04277 2.59125 R20 2.82971 0.00047 0.00000 -0.00432 -0.00427 2.82544 R21 2.06070 0.00360 0.00000 0.00163 0.00163 2.06233 R22 2.82971 -0.00019 0.00000 -0.00355 -0.00348 2.82622 R23 2.06070 -0.00140 0.00000 -0.00041 -0.00104 2.05966 R24 2.29885 0.00914 0.00000 0.00401 0.00401 2.30287 R25 2.66364 0.00843 0.00000 0.00032 0.00051 2.66415 R26 2.29885 0.00488 0.00000 0.00264 0.00264 2.30150 R27 2.66364 0.00990 0.00000 0.00143 0.00183 2.66546 A1 1.91767 0.00186 0.00000 0.00600 0.00517 1.92284 A2 1.91065 -0.00225 0.00000 -0.00602 -0.00574 1.90491 A3 1.91068 0.00079 0.00000 0.00124 0.00124 1.91192 A4 1.92433 -0.00695 0.00000 -0.01011 -0.01035 1.91398 A5 1.92432 0.00332 0.00000 0.00403 0.00469 1.92901 A6 1.87569 0.00324 0.00000 0.00476 0.00486 1.88055 A7 1.90352 0.00254 0.00000 0.03093 0.02966 1.93318 A8 1.91765 0.00094 0.00000 0.00480 0.00372 1.92137 A9 1.75499 0.00573 0.00000 0.00806 0.00895 1.76393 A10 2.27855 0.00474 0.00000 0.00587 0.00646 2.28501 A11 1.91767 0.01637 0.00000 0.04334 0.04284 1.96051 A12 2.05577 -0.01972 0.00000 -0.06923 -0.06911 1.98666 A13 1.84330 -0.01459 0.00000 -0.05937 -0.05903 1.78428 A14 1.90597 -0.00615 0.00000 -0.01767 -0.01787 1.88810 A15 1.56358 -0.00647 0.00000 -0.02003 -0.01952 1.54406 A16 1.90353 0.00487 0.00000 0.03715 0.03593 1.93946 A17 1.91767 -0.00043 0.00000 0.00734 0.00600 1.92367 A18 1.79678 0.00785 0.00000 0.00620 0.00710 1.80387 A19 1.91768 0.01579 0.00000 0.04152 0.04052 1.95820 A20 2.10170 -0.02301 0.00000 -0.08504 -0.08473 2.01697 A21 1.81848 -0.00508 0.00000 -0.00639 -0.00653 1.81195 A22 1.91766 -0.00279 0.00000 -0.00031 -0.00155 1.91611 A23 1.92433 -0.00565 0.00000 -0.00753 -0.00770 1.91664 A24 1.92433 0.00767 0.00000 0.00793 0.00874 1.93307 A25 1.91069 0.00008 0.00000 -0.00510 -0.00458 1.90611 A26 1.91065 0.00245 0.00000 0.00806 0.00821 1.91886 A27 1.87568 -0.00170 0.00000 -0.00307 -0.00322 1.87246 A28 1.86269 -0.00152 0.00000 -0.00521 -0.00550 1.85719 A29 1.91064 0.01176 0.00000 0.04893 0.04687 1.95751 A30 1.91766 0.01799 0.00000 0.03611 0.03609 1.95375 A31 1.92430 -0.00144 0.00000 0.01444 0.01152 1.93582 A32 1.91767 0.02049 0.00000 0.03984 0.03986 1.95753 A33 1.91071 0.01280 0.00000 0.05156 0.04892 1.95964 A34 1.92436 0.00053 0.00000 0.02204 0.01845 1.94280 A35 1.75155 -0.00746 0.00000 0.00982 0.00887 1.76042 A36 1.63703 0.00822 0.00000 0.01223 0.01264 1.64967 A37 1.35515 0.00768 0.00000 0.01885 0.01921 1.37436 A38 1.88480 -0.00348 0.00000 -0.00666 -0.00650 1.87830 A39 2.27619 -0.00168 0.00000 0.00110 0.00009 2.27627 A40 2.12219 0.00516 0.00000 0.00555 0.00544 2.12763 A41 1.97285 -0.00939 0.00000 -0.01855 -0.01898 1.95387 A42 1.57360 0.00713 0.00000 0.01895 0.01881 1.59242 A43 1.88480 -0.00239 0.00000 -0.00610 -0.00557 1.87923 A44 2.27619 -0.00110 0.00000 0.00040 -0.00051 2.27568 A45 2.12219 0.00349 0.00000 0.00570 0.00561 2.12780 A46 1.82162 -0.00824 0.00000 -0.02029 -0.02006 1.80156 A47 1.36808 0.00641 0.00000 0.01917 0.01899 1.38707 A48 1.52880 0.00426 0.00000 0.00506 0.00521 1.53401 A49 2.35089 -0.00047 0.00000 -0.00156 -0.00141 2.34948 A50 1.88936 -0.00138 0.00000 0.00419 0.00381 1.89317 A51 2.04294 0.00186 0.00000 -0.00263 -0.00242 2.04052 A52 2.35089 0.00142 0.00000 0.00009 0.00020 2.35109 A53 1.88936 -0.00143 0.00000 0.00456 0.00433 1.89369 A54 2.04294 0.00001 0.00000 -0.00465 -0.00454 2.03840 A55 1.87645 0.00868 0.00000 0.00400 0.00386 1.88031 D1 -1.03920 0.02586 0.00000 0.06837 0.06938 -0.96983 D2 3.14105 0.00360 0.00000 -0.00706 -0.00653 3.13451 D3 1.13336 0.00740 0.00000 0.00715 0.00788 1.14124 D4 1.26641 0.00908 0.00000 0.01366 0.01420 1.28062 D5 1.07643 0.01700 0.00000 0.05581 0.05620 1.13264 D6 -1.02650 -0.00526 0.00000 -0.01962 -0.01971 -1.04621 D7 -3.03419 -0.00146 0.00000 -0.00541 -0.00529 -3.03948 D8 -2.90113 0.00022 0.00000 0.00111 0.00103 -2.90010 D9 3.12833 0.02007 0.00000 0.05879 0.05945 -3.09541 D10 1.02539 -0.00219 0.00000 -0.01664 -0.01646 1.00894 D11 -0.98229 0.00161 0.00000 -0.00243 -0.00205 -0.98434 D12 -0.84924 0.00329 0.00000 0.00409 0.00428 -0.84496 D13 0.00091 -0.00102 0.00000 0.00047 0.00029 0.00120 D14 2.10837 -0.00633 0.00000 -0.01089 -0.01123 2.09714 D15 -2.10649 -0.00717 0.00000 -0.01443 -0.01460 -2.12109 D16 -2.10650 0.00503 0.00000 0.01056 0.01070 -2.09580 D17 0.00096 -0.00028 0.00000 -0.00079 -0.00082 0.00014 D18 2.06928 -0.00112 0.00000 -0.00434 -0.00419 2.06509 D19 2.10836 0.00328 0.00000 0.00846 0.00824 2.11660 D20 -2.06737 -0.00203 0.00000 -0.00290 -0.00327 -2.07064 D21 0.00095 -0.00287 0.00000 -0.00644 -0.00665 -0.00569 D22 0.70515 0.00031 0.00000 0.00385 0.00331 0.70847 D23 -1.40647 -0.00461 0.00000 -0.00695 -0.00693 -1.41340 D24 2.77884 -0.00008 0.00000 0.00007 -0.00007 2.77877 D25 -3.12947 0.00433 0.00000 0.02781 0.02768 -3.10179 D26 1.03812 -0.01276 0.00000 -0.04405 -0.04574 0.99238 D27 -1.02655 0.01711 0.00000 0.07958 0.08125 -0.94530 D28 3.14104 0.00002 0.00000 0.00772 0.00783 -3.13432 D29 1.17017 0.00712 0.00000 0.03708 0.03782 1.20798 D30 -0.94543 -0.00997 0.00000 -0.03477 -0.03560 -0.98103 D31 0.63743 0.00940 0.00000 0.04789 0.04757 0.68500 D32 -1.47816 -0.00769 0.00000 -0.02397 -0.02585 -1.50402 D33 -1.13496 -0.00007 0.00000 0.00095 0.00015 -1.13481 D34 0.77939 -0.00092 0.00000 -0.00004 -0.00065 0.77874 D35 0.92934 -0.00269 0.00000 0.01048 0.00872 0.93806 D36 2.84369 -0.00354 0.00000 0.00949 0.00792 2.85161 D37 3.13177 -0.00155 0.00000 -0.00167 -0.00151 3.13026 D38 -1.23707 -0.00240 0.00000 -0.00267 -0.00231 -1.23938 D39 1.03811 -0.02543 0.00000 -0.07077 -0.07169 0.96642 D40 -1.07755 -0.01673 0.00000 -0.05801 -0.05835 -1.13590 D41 -3.12944 -0.01615 0.00000 -0.05602 -0.05654 3.09720 D42 3.14108 -0.00327 0.00000 0.00787 0.00737 -3.13474 D43 1.02541 0.00543 0.00000 0.02063 0.02070 1.04612 D44 -1.02647 0.00601 0.00000 0.02261 0.02251 -1.00396 D45 -1.21310 -0.00546 0.00000 0.00637 0.00567 -1.20743 D46 2.95442 0.00324 0.00000 0.01913 0.01901 2.97343 D47 0.90253 0.00382 0.00000 0.02111 0.02082 0.92335 D48 -1.03920 0.01434 0.00000 0.05196 0.05404 -0.98515 D49 3.12827 -0.00744 0.00000 -0.03336 -0.03331 3.09496 D50 3.14103 0.00214 0.00000 -0.00570 -0.00550 3.13554 D51 1.02531 -0.01965 0.00000 -0.09102 -0.09285 0.93247 D52 1.02975 0.01279 0.00000 0.03159 0.03307 1.06282 D53 -1.08596 -0.00899 0.00000 -0.05373 -0.05428 -1.14025 D54 1.13081 0.00151 0.00000 -0.00804 -0.00684 1.12397 D55 -0.77290 0.00430 0.00000 -0.00517 -0.00424 -0.77714 D56 -2.89401 0.00122 0.00000 -0.00715 -0.00643 -2.90044 D57 -0.99110 0.00308 0.00000 -0.00859 -0.00742 -0.99852 D58 -2.89481 0.00587 0.00000 -0.00572 -0.00482 -2.89963 D59 1.26727 0.00279 0.00000 -0.00770 -0.00701 1.26026 D60 3.13278 0.00218 0.00000 0.00003 0.00002 3.13281 D61 1.22907 0.00497 0.00000 0.00290 0.00263 1.23170 D62 -0.89203 0.00189 0.00000 0.00092 0.00044 -0.89159 D63 -0.07428 -0.00424 0.00000 -0.01212 -0.01220 -0.08648 D64 -2.40461 -0.00509 0.00000 -0.01435 -0.01438 -2.41899 D65 1.81469 -0.00491 0.00000 -0.00731 -0.00779 1.80690 D66 0.00090 -0.00328 0.00000 -0.00804 -0.00843 -0.00753 D67 2.10841 0.02619 0.00000 0.09585 0.09623 2.20464 D68 -2.10647 -0.02857 0.00000 -0.10138 -0.10196 -2.20843 D69 0.00104 0.00090 0.00000 0.00251 0.00270 0.00374 D70 0.01131 0.00117 0.00000 0.00523 0.00505 0.01636 D71 -1.70125 -0.00228 0.00000 -0.00653 -0.00664 -1.70789 D72 1.44034 0.00213 0.00000 0.02686 0.02659 1.46693 D73 1.71257 0.00659 0.00000 0.02032 0.02024 1.73280 D74 0.00000 0.00315 0.00000 0.00856 0.00855 0.00855 D75 3.14159 0.00756 0.00000 0.04195 0.04178 -3.09981 D76 -1.42903 -0.00259 0.00000 -0.02785 -0.02767 -1.45670 D77 3.14159 -0.00603 0.00000 -0.03961 -0.03936 3.10224 D78 0.00000 -0.00162 0.00000 -0.00622 -0.00613 -0.00613 D79 -1.35823 -0.00684 0.00000 -0.00142 -0.00206 -1.36029 D80 1.78336 -0.00842 0.00000 0.00188 0.00110 1.78446 D81 3.14159 -0.00130 0.00000 -0.01515 -0.01488 3.12671 D82 0.00000 -0.00287 0.00000 -0.01185 -0.01172 -0.01172 D83 0.00000 0.00690 0.00000 0.02790 0.02808 0.02808 D84 3.14159 0.00533 0.00000 0.03120 0.03123 -3.11036 D85 -0.38615 0.00680 0.00000 0.01098 0.01139 -0.37477 D86 1.14578 0.00775 0.00000 0.01804 0.01843 1.16420 D87 -1.99582 0.00534 0.00000 0.01125 0.01160 -1.98422 D88 1.60967 -0.00098 0.00000 -0.00286 -0.00292 1.60675 D89 3.14159 -0.00003 0.00000 0.00420 0.00412 -3.13747 D90 0.00000 -0.00243 0.00000 -0.00259 -0.00270 -0.00270 D91 -1.53193 -0.00492 0.00000 -0.03270 -0.03273 -1.56466 D92 0.00000 -0.00397 0.00000 -0.02564 -0.02569 -0.02569 D93 3.14159 -0.00638 0.00000 -0.03243 -0.03252 3.10907 D94 -1.82112 0.00792 0.00000 0.01463 0.01456 -1.80656 D95 0.00000 0.00058 0.00000 -0.00491 -0.00470 -0.00470 D96 3.14159 -0.00134 0.00000 -0.01033 -0.01015 3.13144 D97 0.00000 0.00129 0.00000 0.00999 0.00988 0.00988 D98 3.14159 0.00003 0.00000 0.01263 0.01239 -3.12920 Item Value Threshold Converged? Maximum Force 0.088741 0.000450 NO RMS Force 0.013889 0.000300 NO Maximum Displacement 0.172545 0.001800 NO RMS Displacement 0.029108 0.001200 NO Predicted change in Energy=-5.885020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.621331 0.844083 -0.285765 2 6 0 0.320983 0.301052 -0.851493 3 6 0 0.191491 2.849282 -0.635018 4 6 0 1.545793 2.360394 -0.157462 5 1 0 1.802024 0.388946 0.722096 6 1 0 2.474624 0.547330 -0.953479 7 1 0 1.688985 2.658673 0.913358 8 1 0 2.359969 2.850152 -0.751154 9 6 0 -0.813021 0.723781 -0.038180 10 1 0 -1.776253 0.304165 -0.409606 11 6 0 -0.888807 2.183547 0.079843 12 1 0 -1.891802 2.562701 -0.222299 13 1 0 0.130893 3.960454 -0.550779 14 1 0 0.380518 -0.808765 -0.951743 15 6 0 0.255491 2.500401 -2.739519 16 6 0 0.340418 1.132196 -2.772230 17 6 0 1.780839 0.770826 -2.949260 18 6 0 1.638304 3.043794 -2.907017 19 1 0 -0.614986 3.153610 -2.658269 20 1 0 -0.441426 0.374638 -2.719690 21 8 0 2.394951 -0.277554 -3.043128 22 8 0 2.118635 4.161557 -2.963321 23 8 0 2.533991 1.960332 -3.022667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518497 0.000000 3 C 2.487417 2.560685 0.000000 4 C 1.523603 2.494540 1.516973 0.000000 5 H 1.120528 2.162727 3.238646 2.173909 0.000000 6 H 1.123393 2.170074 3.257775 2.187137 1.812464 7 H 2.176053 3.247230 2.162473 1.120772 2.280574 8 H 2.187803 3.265799 2.171586 1.120364 2.922208 9 C 2.449865 1.458130 2.425493 2.873453 2.743828 10 H 3.442444 2.143285 3.224973 3.915054 3.753932 11 C 2.868558 2.423791 1.456460 2.452523 3.297522 12 H 3.911493 3.226043 2.143030 3.444154 4.388786 13 H 3.464593 3.676654 1.116007 2.171827 4.143496 14 H 2.171416 1.115925 3.676596 3.468763 2.501385 15 C 3.260340 2.899323 2.134184 2.889896 4.339676 16 C 2.811806 2.092943 2.745586 3.130242 3.859926 17 C 2.669272 2.598556 3.493097 3.221197 3.691224 18 C 3.421984 3.671941 2.700571 2.834722 4.499498 19 H 3.995472 3.503936 2.199219 3.398852 4.991209 20 H 3.224800 2.019119 3.297015 3.802273 4.108426 21 O 3.075647 3.072360 4.520103 4.000862 3.869456 22 O 4.292114 4.753406 3.294988 3.383072 5.283477 23 O 3.093476 3.516336 3.460984 3.057120 4.126534 6 7 8 9 10 6 H 0.000000 7 H 2.925761 0.000000 8 H 2.314535 1.804850 0.000000 9 C 3.417238 3.302917 3.885569 0.000000 10 H 4.292421 4.393383 4.868987 1.114384 0.000000 11 C 3.880416 2.750546 3.418986 1.466489 2.135227 12 H 4.864362 3.757787 4.294167 2.139929 2.269233 13 H 4.159887 2.503195 2.498340 3.410247 4.126207 14 H 2.494849 4.148953 4.164869 2.146586 2.486803 15 C 3.453835 3.927272 2.916290 3.405192 3.792088 16 C 2.864395 4.210977 3.333873 2.995372 3.278402 17 C 2.124719 4.300258 3.080691 3.899322 4.395511 18 C 3.278426 3.840072 2.281675 4.429637 5.040023 19 H 4.386878 4.278991 3.546763 3.578848 3.811084 20 H 3.413601 4.791085 4.225058 2.729557 2.668935 21 O 2.247979 4.977307 3.877745 4.508156 4.967170 22 O 4.150763 4.179939 2.582964 5.382319 6.047403 23 O 2.506321 4.085830 2.445779 4.651743 5.305580 11 12 13 14 15 11 C 0.000000 12 H 1.114023 0.000000 13 H 2.143565 2.480506 0.000000 14 H 3.410174 4.130655 4.792550 0.000000 15 C 3.059186 3.309252 2.633982 3.763291 0.000000 16 C 3.278819 3.678491 3.602470 2.661411 1.371229 17 C 4.277646 4.912782 4.318421 2.906214 2.315623 18 C 4.005952 4.461033 2.943537 4.499703 1.495160 19 H 2.917749 2.813074 2.376730 4.427604 1.091336 20 H 3.362988 3.623282 4.229633 2.280717 2.237176 21 O 5.156843 5.865183 5.412806 2.951951 3.519446 22 O 4.713606 5.114015 3.132398 5.636630 2.506159 23 O 4.625034 5.271865 3.985674 4.073582 2.358688 16 17 18 19 20 16 C 0.000000 17 C 1.495574 0.000000 18 C 2.314494 2.277824 0.000000 19 H 2.238727 3.391506 2.269637 0.000000 20 H 1.089924 2.268949 3.388918 2.785064 0.000000 21 O 2.506369 1.218624 3.409162 4.580472 2.928311 22 O 3.517897 3.407545 1.217901 2.929454 4.577557 23 O 2.358027 1.409806 1.410503 3.387145 3.385163 21 22 23 21 O 0.000000 22 O 4.448418 0.000000 23 O 2.242294 2.240855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892233 0.795971 1.305122 2 6 0 1.376939 1.165883 -0.085583 3 6 0 1.083585 -1.371213 0.099328 4 6 0 0.716355 -0.713379 1.415993 5 1 0 1.642704 1.144625 2.060648 6 1 0 -0.077330 1.322137 1.517511 7 1 0 1.378816 -1.114578 2.226125 8 1 0 -0.338801 -0.971050 1.690703 9 6 0 2.603223 0.448339 -0.413454 10 1 0 3.002117 0.733263 -1.414231 11 6 0 2.431614 -1.004576 -0.312579 12 1 0 2.739130 -1.514966 -1.253846 13 1 0 0.950492 -2.476979 0.170308 14 1 0 1.498235 2.272167 -0.167514 15 6 0 -0.480908 -0.752789 -1.213933 16 6 0 -0.269425 0.601602 -1.248116 17 6 0 -1.213790 1.233259 -0.275528 18 6 0 -1.573421 -1.015485 -0.227572 19 1 0 -0.021467 -1.555563 -1.793141 20 1 0 0.411233 1.194905 -1.858550 21 8 0 -1.441761 2.377576 0.076057 22 8 0 -2.147430 -2.013518 0.169576 23 8 0 -1.983755 0.215986 0.324356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597113 0.8979901 0.6846287 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8684829049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001767 -0.002092 -0.002582 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.613830400010E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0013 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 -0.004740093 0.004658861 -0.011859879 2 6 -0.004444184 -0.021153880 0.109306883 3 6 -0.007455212 0.010473612 0.101909743 4 6 -0.006240579 -0.003302468 -0.015271397 5 1 -0.000423330 -0.001649825 -0.000348195 6 1 0.003698724 0.000073729 0.010310179 7 1 -0.001153692 0.001345771 0.000086926 8 1 0.002656430 -0.000106721 0.003040362 9 6 0.014880407 0.060628500 -0.088208540 10 1 0.001050054 -0.012522226 0.027957455 11 6 0.021297469 -0.042421398 -0.095928715 12 1 0.000155467 0.007280842 0.029118052 13 1 -0.001133332 -0.003299566 -0.017715976 14 1 -0.001612975 0.006205460 -0.018146356 15 6 -0.004039261 0.028114652 0.028057158 16 6 0.001290557 -0.034995207 0.012769086 17 6 -0.004131767 0.002912812 -0.018564143 18 6 -0.002833644 -0.001481063 -0.009135199 19 1 -0.003662299 0.000125404 -0.016202671 20 1 -0.007731543 -0.000088764 -0.023320500 21 8 0.002457055 -0.003123516 -0.004648943 22 8 0.001317881 0.001869003 -0.000498865 23 8 0.000797867 0.000455988 -0.002706466 ------------------------------------------------------------------- Cartesian Forces: Max 0.109306883 RMS 0.027877739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043801071 RMS 0.008487001 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09016 0.00383 0.00427 0.00514 0.01025 Eigenvalues --- 0.01053 0.01403 0.01608 0.01741 0.01853 Eigenvalues --- 0.01980 0.02069 0.02196 0.02802 0.02849 Eigenvalues --- 0.03016 0.03218 0.03349 0.03620 0.03657 Eigenvalues --- 0.03934 0.04038 0.04220 0.04453 0.04757 Eigenvalues --- 0.05130 0.05381 0.05706 0.06069 0.06835 Eigenvalues --- 0.07170 0.07856 0.07996 0.08980 0.09681 Eigenvalues --- 0.10850 0.11345 0.14645 0.15408 0.19528 Eigenvalues --- 0.23033 0.23683 0.26300 0.26444 0.28757 Eigenvalues --- 0.31212 0.31592 0.32019 0.32264 0.32469 Eigenvalues --- 0.32657 0.33386 0.33875 0.34442 0.36504 Eigenvalues --- 0.37047 0.37304 0.38740 0.45010 0.47659 Eigenvalues --- 0.70130 1.18909 1.19903 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 0.56473 0.45898 0.23571 -0.19627 -0.19040 D75 D91 D72 R8 A10 1 -0.15007 0.14593 -0.14133 0.14007 -0.13663 RFO step: Lambda0=1.276842259D-05 Lambda=-7.41449341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.02676073 RMS(Int)= 0.00196133 Iteration 2 RMS(Cart)= 0.00197962 RMS(Int)= 0.00112252 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00112252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86954 -0.00760 0.00000 -0.01610 -0.01713 2.85241 R2 2.87919 -0.00036 0.00000 0.00487 0.00372 2.88292 R3 2.11749 0.00029 0.00000 0.00198 0.00198 2.11947 R4 2.12291 0.00487 0.00000 0.00350 0.00353 2.12644 R5 2.75547 -0.04367 0.00000 -0.08192 -0.08116 2.67431 R6 2.10879 -0.00463 0.00000 -0.00896 -0.00896 2.09983 R7 3.95509 0.00095 0.00000 0.03323 0.03233 3.98742 R8 3.81558 0.01080 0.00000 0.09237 0.09263 3.90822 R9 2.86666 -0.00914 0.00000 -0.01790 -0.01841 2.84826 R10 2.75231 -0.04380 0.00000 -0.08348 -0.08205 2.67026 R11 2.10895 -0.00456 0.00000 -0.00953 -0.00953 2.09941 R12 4.03302 0.00477 0.00000 0.04163 0.04095 4.07397 R13 2.11795 0.00029 0.00000 0.00257 0.00257 2.12052 R14 2.11718 0.00027 0.00000 0.00130 0.00130 2.11848 R15 4.01514 0.01686 0.00000 0.08345 0.08444 4.09958 R16 2.10588 -0.00551 0.00000 -0.00962 -0.00962 2.09626 R17 2.77126 -0.03034 0.00000 -0.05915 -0.05644 2.71482 R18 2.10520 -0.00556 0.00000 -0.01039 -0.01039 2.09481 R19 2.59125 0.02524 0.00000 0.02617 0.02445 2.61569 R20 2.82544 -0.00013 0.00000 -0.00425 -0.00411 2.82134 R21 2.06233 0.00179 0.00000 -0.00039 -0.00039 2.06194 R22 2.82622 -0.00018 0.00000 -0.00337 -0.00317 2.82305 R23 2.05966 -0.00035 0.00000 -0.00027 -0.00105 2.05861 R24 2.30287 0.00428 0.00000 0.00229 0.00229 2.30515 R25 2.66415 0.00367 0.00000 -0.00112 -0.00110 2.66305 R26 2.30150 0.00226 0.00000 0.00194 0.00194 2.30344 R27 2.66546 0.00443 0.00000 -0.00065 -0.00038 2.66509 A1 1.92284 0.00176 0.00000 0.01215 0.01122 1.93406 A2 1.90491 -0.00188 0.00000 -0.00936 -0.00904 1.89587 A3 1.91192 0.00052 0.00000 0.00100 0.00092 1.91284 A4 1.91398 -0.00411 0.00000 -0.00784 -0.00809 1.90589 A5 1.92901 0.00167 0.00000 0.00104 0.00181 1.93082 A6 1.88055 0.00199 0.00000 0.00261 0.00273 1.88329 A7 1.93318 0.00471 0.00000 0.04589 0.04348 1.97666 A8 1.92137 0.00095 0.00000 0.01479 0.01274 1.93411 A9 1.76393 0.00255 0.00000 0.00016 0.00127 1.76520 A10 2.28501 0.00157 0.00000 -0.00862 -0.00768 2.27733 A11 1.96051 0.01145 0.00000 0.04956 0.04709 2.00760 A12 1.98666 -0.01594 0.00000 -0.08572 -0.08494 1.90172 A13 1.78428 -0.01260 0.00000 -0.07370 -0.07309 1.71119 A14 1.88810 -0.00475 0.00000 -0.02990 -0.02988 1.85821 A15 1.54406 -0.00465 0.00000 -0.02735 -0.02644 1.51763 A16 1.93946 0.00645 0.00000 0.04970 0.04685 1.98630 A17 1.92367 0.00060 0.00000 0.02072 0.01844 1.94211 A18 1.80387 0.00320 0.00000 -0.00559 -0.00455 1.79932 A19 1.95820 0.01082 0.00000 0.04800 0.04479 2.00299 A20 2.01697 -0.01913 0.00000 -0.10513 -0.10400 1.91297 A21 1.81195 -0.00294 0.00000 -0.01361 -0.01343 1.79852 A22 1.91611 -0.00087 0.00000 0.01118 0.00976 1.92587 A23 1.91664 -0.00331 0.00000 -0.00677 -0.00697 1.90967 A24 1.93307 0.00402 0.00000 0.00106 0.00200 1.93506 A25 1.90611 -0.00076 0.00000 -0.01068 -0.00993 1.89619 A26 1.91886 0.00187 0.00000 0.00640 0.00645 1.92531 A27 1.87246 -0.00101 0.00000 -0.00178 -0.00198 1.87047 A28 1.85719 -0.00075 0.00000 0.00169 0.00128 1.85847 A29 1.95751 0.00991 0.00000 0.05981 0.05651 2.01403 A30 1.95375 0.01099 0.00000 0.03380 0.03257 1.98632 A31 1.93582 -0.00003 0.00000 0.02666 0.02206 1.95788 A32 1.95753 0.01231 0.00000 0.03567 0.03464 1.99217 A33 1.95964 0.01044 0.00000 0.06065 0.05639 2.01602 A34 1.94280 0.00131 0.00000 0.03387 0.02851 1.97132 A35 1.76042 -0.00237 0.00000 0.01843 0.01737 1.77780 A36 1.64967 0.00522 0.00000 0.01033 0.01073 1.66040 A37 1.37436 0.00503 0.00000 0.02300 0.02347 1.39783 A38 1.87830 -0.00249 0.00000 -0.00460 -0.00461 1.87369 A39 2.27627 -0.00052 0.00000 0.00114 -0.00010 2.27618 A40 2.12763 0.00265 0.00000 0.00091 0.00050 2.12814 A41 1.95387 -0.00564 0.00000 -0.01684 -0.01741 1.93647 A42 1.59242 0.00524 0.00000 0.01995 0.01978 1.61220 A43 1.87923 -0.00183 0.00000 -0.00466 -0.00413 1.87510 A44 2.27568 -0.00018 0.00000 0.00266 0.00162 2.27730 A45 2.12780 0.00187 0.00000 0.00075 0.00044 2.12824 A46 1.80156 -0.00573 0.00000 -0.02609 -0.02574 1.77582 A47 1.38707 0.00482 0.00000 0.02396 0.02374 1.41081 A48 1.53401 0.00257 0.00000 0.00555 0.00565 1.53966 A49 2.34948 -0.00030 0.00000 0.00003 0.00018 2.34966 A50 1.89317 -0.00016 0.00000 0.00430 0.00398 1.89715 A51 2.04052 0.00045 0.00000 -0.00437 -0.00421 2.03630 A52 2.35109 0.00059 0.00000 0.00010 0.00013 2.35122 A53 1.89369 0.00001 0.00000 0.00448 0.00441 1.89811 A54 2.03840 -0.00060 0.00000 -0.00460 -0.00457 2.03383 A55 1.88031 0.00444 0.00000 0.00031 0.00007 1.88038 D1 -0.96983 0.01917 0.00000 0.08469 0.08594 -0.88389 D2 3.13451 0.00045 0.00000 -0.02207 -0.02151 3.11300 D3 1.14124 0.00421 0.00000 0.00604 0.00689 1.14813 D4 1.28062 0.00532 0.00000 0.00859 0.00917 1.28978 D5 1.13264 0.01400 0.00000 0.07664 0.07715 1.20979 D6 -1.04621 -0.00471 0.00000 -0.03012 -0.03030 -1.07651 D7 -3.03948 -0.00095 0.00000 -0.00201 -0.00190 -3.04138 D8 -2.90010 0.00016 0.00000 0.00054 0.00038 -2.89973 D9 -3.09541 0.01562 0.00000 0.07491 0.07572 -3.01968 D10 1.00894 -0.00310 0.00000 -0.03185 -0.03173 0.97721 D11 -0.98434 0.00066 0.00000 -0.00374 -0.00332 -0.98766 D12 -0.84496 0.00177 0.00000 -0.00119 -0.00105 -0.84601 D13 0.00120 -0.00045 0.00000 0.00108 0.00074 0.00195 D14 2.09714 -0.00400 0.00000 -0.00933 -0.00979 2.08736 D15 -2.12109 -0.00484 0.00000 -0.01510 -0.01535 -2.13644 D16 -2.09580 0.00337 0.00000 0.01000 0.01007 -2.08573 D17 0.00014 -0.00018 0.00000 -0.00041 -0.00046 -0.00032 D18 2.06509 -0.00102 0.00000 -0.00618 -0.00602 2.05907 D19 2.11660 0.00245 0.00000 0.01103 0.01062 2.12723 D20 -2.07064 -0.00110 0.00000 0.00062 0.00009 -2.07055 D21 -0.00569 -0.00194 0.00000 -0.00515 -0.00547 -0.01116 D22 0.70847 0.00089 0.00000 0.01065 0.01000 0.71846 D23 -1.41340 -0.00272 0.00000 -0.00583 -0.00585 -1.41925 D24 2.77877 0.00008 0.00000 0.00150 0.00125 2.78002 D25 -3.10179 0.00412 0.00000 0.03809 0.03756 -3.06423 D26 0.99238 -0.01224 0.00000 -0.07095 -0.07331 0.91907 D27 -0.94530 0.01720 0.00000 0.12757 0.13022 -0.81508 D28 -3.13432 0.00083 0.00000 0.01853 0.01935 -3.11497 D29 1.20798 0.00749 0.00000 0.05991 0.06121 1.26919 D30 -0.98103 -0.00888 0.00000 -0.04914 -0.04967 -1.03070 D31 0.68500 0.00946 0.00000 0.07798 0.07747 0.76247 D32 -1.50402 -0.00690 0.00000 -0.03106 -0.03341 -1.53742 D33 -1.13481 0.00011 0.00000 0.00460 0.00378 -1.13103 D34 0.77874 -0.00055 0.00000 0.00540 0.00473 0.78347 D35 0.93806 -0.00015 0.00000 0.01932 0.01738 0.95544 D36 2.85161 -0.00081 0.00000 0.02012 0.01833 2.86994 D37 3.13026 -0.00034 0.00000 -0.00080 0.00007 3.13032 D38 -1.23938 -0.00100 0.00000 0.00000 0.00102 -1.23836 D39 0.96642 -0.01921 0.00000 -0.08843 -0.08974 0.87668 D40 -1.13590 -0.01414 0.00000 -0.08036 -0.08097 -1.21688 D41 3.09720 -0.01355 0.00000 -0.07562 -0.07643 3.02078 D42 -3.13474 -0.00015 0.00000 0.02449 0.02397 -3.11077 D43 1.04612 0.00492 0.00000 0.03256 0.03274 1.07886 D44 -1.00396 0.00551 0.00000 0.03730 0.03729 -0.96667 D45 -1.20743 -0.00172 0.00000 0.01443 0.01363 -1.19380 D46 2.97343 0.00336 0.00000 0.02251 0.02241 2.99583 D47 0.92335 0.00394 0.00000 0.02725 0.02695 0.95030 D48 -0.98515 0.01404 0.00000 0.08020 0.08302 -0.90213 D49 3.09496 -0.00606 0.00000 -0.04302 -0.04248 3.05248 D50 3.13554 0.00041 0.00000 -0.01976 -0.02011 3.11543 D51 0.93247 -0.01969 0.00000 -0.14298 -0.14561 0.78685 D52 1.06282 0.00991 0.00000 0.03789 0.03928 1.10211 D53 -1.14025 -0.01019 0.00000 -0.08533 -0.08622 -1.22647 D54 1.12397 -0.00025 0.00000 -0.01954 -0.01816 1.10580 D55 -0.77714 0.00147 0.00000 -0.01994 -0.01875 -0.79589 D56 -2.90044 -0.00012 0.00000 -0.01826 -0.01709 -2.91753 D57 -0.99852 0.00040 0.00000 -0.01735 -0.01658 -1.01510 D58 -2.89963 0.00212 0.00000 -0.01775 -0.01716 -2.91679 D59 1.26026 0.00053 0.00000 -0.01607 -0.01551 1.24476 D60 3.13281 0.00052 0.00000 -0.00410 -0.00473 3.12808 D61 1.23170 0.00224 0.00000 -0.00449 -0.00532 1.22638 D62 -0.89159 0.00065 0.00000 -0.00282 -0.00366 -0.89526 D63 -0.08648 -0.00300 0.00000 -0.00886 -0.00901 -0.09549 D64 -2.41899 -0.00358 0.00000 -0.01328 -0.01326 -2.43224 D65 1.80690 -0.00278 0.00000 -0.00417 -0.00467 1.80223 D66 -0.00753 -0.00249 0.00000 -0.00659 -0.00690 -0.01443 D67 2.20464 0.02227 0.00000 0.12989 0.13033 2.33498 D68 -2.20843 -0.02401 0.00000 -0.13236 -0.13285 -2.34129 D69 0.00374 0.00075 0.00000 0.00412 0.00438 0.00812 D70 0.01636 0.00097 0.00000 0.00638 0.00616 0.02252 D71 -1.70789 -0.00202 0.00000 -0.00784 -0.00787 -1.71576 D72 1.46693 0.00307 0.00000 0.03621 0.03602 1.50295 D73 1.73280 0.00516 0.00000 0.02283 0.02266 1.75546 D74 0.00855 0.00217 0.00000 0.00860 0.00863 0.01718 D75 -3.09981 0.00726 0.00000 0.05266 0.05252 -3.04730 D76 -1.45670 -0.00362 0.00000 -0.03949 -0.03940 -1.49610 D77 3.10224 -0.00661 0.00000 -0.05372 -0.05343 3.04881 D78 -0.00613 -0.00152 0.00000 -0.00966 -0.00954 -0.01567 D79 -1.36029 -0.00321 0.00000 0.00347 0.00277 -1.35751 D80 1.78446 -0.00346 0.00000 0.00873 0.00784 1.79231 D81 3.12671 -0.00211 0.00000 -0.01892 -0.01861 3.10810 D82 -0.01172 -0.00236 0.00000 -0.01366 -0.01354 -0.02526 D83 0.02808 0.00586 0.00000 0.03694 0.03705 0.06512 D84 -3.11036 0.00561 0.00000 0.04220 0.04211 -3.06824 D85 -0.37477 0.00391 0.00000 0.00876 0.00923 -0.36554 D86 1.16420 0.00508 0.00000 0.01721 0.01767 1.18188 D87 -1.98422 0.00314 0.00000 0.01064 0.01106 -1.97315 D88 1.60675 -0.00051 0.00000 -0.00276 -0.00290 1.60385 D89 -3.13747 0.00066 0.00000 0.00569 0.00555 -3.13192 D90 -0.00270 -0.00128 0.00000 -0.00088 -0.00106 -0.00376 D91 -1.56466 -0.00511 0.00000 -0.04224 -0.04219 -1.60685 D92 -0.02569 -0.00394 0.00000 -0.03378 -0.03374 -0.05944 D93 3.10907 -0.00589 0.00000 -0.04035 -0.04035 3.06872 D94 -1.80656 0.00497 0.00000 0.01779 0.01768 -1.78888 D95 -0.00470 -0.00022 0.00000 -0.00771 -0.00743 -0.01214 D96 3.13144 -0.00178 0.00000 -0.01294 -0.01269 3.11875 D97 0.00988 0.00158 0.00000 0.01299 0.01279 0.02267 D98 -3.12920 0.00138 0.00000 0.01716 0.01681 -3.11239 Item Value Threshold Converged? Maximum Force 0.043801 0.000450 NO RMS Force 0.008487 0.000300 NO Maximum Displacement 0.153829 0.001800 NO RMS Displacement 0.027323 0.001200 NO Predicted change in Energy=-4.294223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626023 0.843863 -0.261665 2 6 0 0.333422 0.291652 -0.811783 3 6 0 0.207938 2.864480 -0.584268 4 6 0 1.553823 2.361895 -0.128472 5 1 0 1.806634 0.393073 0.749326 6 1 0 2.479499 0.544806 -0.931263 7 1 0 1.698852 2.649351 0.946476 8 1 0 2.372231 2.853736 -0.715890 9 6 0 -0.810890 0.751346 -0.117536 10 1 0 -1.774488 0.308326 -0.442717 11 6 0 -0.883214 2.181452 -0.001560 12 1 0 -1.885785 2.584943 -0.248295 13 1 0 0.149596 3.972242 -0.523484 14 1 0 0.396296 -0.810724 -0.936457 15 6 0 0.242091 2.494689 -2.707894 16 6 0 0.332925 1.114306 -2.754865 17 6 0 1.770061 0.767326 -2.969276 18 6 0 1.616714 3.038788 -2.916162 19 1 0 -0.632263 3.144338 -2.644437 20 1 0 -0.445727 0.352973 -2.726558 21 8 0 2.390637 -0.275621 -3.092321 22 8 0 2.093121 4.157920 -2.995905 23 8 0 2.515446 1.960434 -3.051778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509432 0.000000 3 C 2.489564 2.585915 0.000000 4 C 1.525574 2.498440 1.507232 0.000000 5 H 1.121576 2.148884 3.231432 2.170415 0.000000 6 H 1.125263 2.164257 3.265161 2.191611 1.816631 7 H 2.173637 3.242626 2.147622 1.122131 2.267438 8 H 2.191515 3.275701 2.168318 1.121052 2.919181 9 C 2.442924 1.415184 2.391900 2.861094 2.780511 10 H 3.447181 2.140040 3.237897 3.923462 3.775260 11 C 2.855359 2.389145 1.413043 2.447002 3.316235 12 H 3.919737 3.240615 2.138854 3.448915 4.408345 13 H 3.469170 3.696438 1.110962 2.172811 4.144426 14 H 2.169154 1.111183 3.696842 3.472495 2.506001 15 C 3.259529 2.908083 2.155852 2.896842 4.337851 16 C 2.821575 2.110053 2.791097 3.153571 3.869282 17 C 2.712519 2.635331 3.539285 3.264900 3.737566 18 C 3.444436 3.690801 2.729975 2.869383 4.524564 19 H 4.008696 3.525477 2.242444 3.423634 5.003529 20 H 3.257119 2.068139 3.365167 3.844999 4.142042 21 O 3.138549 3.123265 4.573263 4.054768 3.942900 22 O 4.321716 4.776502 3.323086 3.426182 5.318167 23 O 3.134092 3.544523 3.497213 3.103483 4.172220 6 7 8 9 10 6 H 0.000000 7 H 2.926503 0.000000 8 H 2.321433 1.805179 0.000000 9 C 3.395801 3.321649 3.861390 0.000000 10 H 4.288473 4.412976 4.873297 1.109293 0.000000 11 C 3.853673 2.790120 3.400023 1.436623 2.120753 12 H 4.866653 3.779054 4.292039 2.129455 2.287613 13 H 4.164378 2.512174 2.495633 3.385484 4.139191 14 H 2.485401 4.149001 4.169081 2.137285 2.491657 15 C 3.458967 3.937066 2.938451 3.295143 3.738689 16 C 2.873609 4.233444 3.367760 2.897508 3.230607 17 C 2.169404 4.345135 3.129451 3.846294 4.376986 18 C 3.302146 3.883089 2.333720 4.354074 5.007355 19 H 4.401771 4.309729 3.582001 3.484759 3.767653 20 H 3.437562 4.833607 4.270538 2.664402 2.642637 21 O 2.313259 5.034472 3.929458 4.489295 4.970881 22 O 4.179310 4.239528 2.641452 5.321939 6.024662 23 O 2.549878 4.138534 2.504970 4.597410 5.285848 11 12 13 14 15 11 C 0.000000 12 H 1.108527 0.000000 13 H 2.132142 2.478529 0.000000 14 H 3.385897 4.148737 4.807096 0.000000 15 C 2.947655 3.253556 2.638819 3.753335 0.000000 16 C 3.193507 3.656275 3.630492 2.648841 1.384166 17 C 4.224566 4.906392 4.345030 2.917160 2.320947 18 C 3.934409 4.426172 2.957817 4.497488 1.492987 19 H 2.823991 2.761474 2.407316 4.429181 1.091130 20 H 3.310642 3.632802 4.278674 2.295138 2.249530 21 O 5.129143 5.878699 5.446607 2.985210 3.526847 22 O 4.661663 5.084812 3.150339 5.639855 2.505115 23 O 4.572042 5.255508 4.004609 4.079791 2.360472 16 17 18 19 20 16 C 0.000000 17 C 1.493896 0.000000 18 C 2.319001 2.277251 0.000000 19 H 2.250514 3.395123 2.267790 0.000000 20 H 1.089370 2.267226 3.391639 2.798795 0.000000 21 O 2.505983 1.219833 3.408121 4.586353 2.928118 22 O 3.524199 3.406054 1.218926 2.928924 4.582130 23 O 2.359553 1.409224 1.410304 3.387569 3.385003 21 22 23 21 O 0.000000 22 O 4.444558 0.000000 23 O 2.239902 2.238398 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915311 0.799547 1.325972 2 6 0 1.390583 1.188763 -0.052800 3 6 0 1.130688 -1.377057 0.136881 4 6 0 0.760043 -0.713916 1.438654 5 1 0 1.670716 1.149788 2.077390 6 1 0 -0.059400 1.315745 1.548897 7 1 0 1.439597 -1.099679 2.243992 8 1 0 -0.287303 -0.987340 1.730313 9 6 0 2.529568 0.463593 -0.476577 10 1 0 2.955274 0.774250 -1.452691 11 6 0 2.378625 -0.961794 -0.379742 12 1 0 2.720165 -1.495382 -1.289394 13 1 0 0.992884 -2.478070 0.191798 14 1 0 1.475519 2.292924 -0.144137 15 6 0 -0.446600 -0.754946 -1.194599 16 6 0 -0.263851 0.616624 -1.230862 17 6 0 -1.235412 1.223161 -0.271745 18 6 0 -1.552326 -1.031550 -0.230302 19 1 0 0.005980 -1.545046 -1.795829 20 1 0 0.383661 1.227433 -1.858848 21 8 0 -1.500940 2.362627 0.073375 22 8 0 -2.126167 -2.037050 0.151086 23 8 0 -1.990001 0.190776 0.320443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2506763 0.9004593 0.6872719 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.7509394074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001958 -0.003262 -0.006267 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.195488747921E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0004 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 -0.000033181 0.005784938 -0.009818886 2 6 0.009243439 -0.025890920 0.081892774 3 6 0.004665005 0.019068395 0.075013415 4 6 -0.001881385 -0.004640152 -0.011758779 5 1 0.000336787 -0.001755176 -0.000516867 6 1 0.002276472 0.000532581 0.008948990 7 1 -0.000535726 0.001326605 0.000040046 8 1 0.001666022 -0.000470754 0.001719851 9 6 -0.002561992 0.036498913 -0.062577804 10 1 -0.000197940 -0.011967934 0.022895697 11 6 0.002440583 -0.024108964 -0.065226683 12 1 -0.001182728 0.006902665 0.023809951 13 1 -0.000508754 -0.000786034 -0.015587671 14 1 -0.001181825 0.003402284 -0.016019937 15 6 -0.001281956 0.010019415 0.019112392 16 6 0.001535159 -0.014800939 0.008900227 17 6 -0.003107748 0.000906317 -0.015562923 18 6 -0.002039997 0.000030903 -0.006734097 19 1 -0.002633858 -0.000988034 -0.013101503 20 1 -0.006690105 0.000972649 -0.020595739 21 8 0.000990691 -0.000963201 -0.002789512 22 8 0.000555493 0.000589837 0.000026681 23 8 0.000127543 0.000336604 -0.002069622 ------------------------------------------------------------------- Cartesian Forces: Max 0.081892774 RMS 0.019961019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017269105 RMS 0.005031200 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09002 0.00385 0.00426 0.00514 0.01022 Eigenvalues --- 0.01053 0.01422 0.01605 0.01739 0.01850 Eigenvalues --- 0.01969 0.02028 0.02144 0.02796 0.02846 Eigenvalues --- 0.03004 0.03184 0.03344 0.03606 0.03644 Eigenvalues --- 0.03921 0.04008 0.04210 0.04346 0.04701 Eigenvalues --- 0.05117 0.05356 0.05639 0.06015 0.06823 Eigenvalues --- 0.07165 0.07851 0.07943 0.08958 0.09670 Eigenvalues --- 0.10809 0.11335 0.14605 0.15361 0.19482 Eigenvalues --- 0.23144 0.23781 0.26324 0.26541 0.28758 Eigenvalues --- 0.31194 0.31594 0.32016 0.32263 0.32465 Eigenvalues --- 0.32649 0.33383 0.33876 0.34513 0.36501 Eigenvalues --- 0.37108 0.37298 0.38766 0.45778 0.47832 Eigenvalues --- 0.70144 1.18908 1.19902 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 0.56498 0.45883 0.23679 -0.19715 -0.19144 D75 D91 R8 D72 R19 1 -0.14813 0.14585 0.14487 -0.13973 -0.13404 RFO step: Lambda0=5.465490294D-05 Lambda=-4.90000060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.02693329 RMS(Int)= 0.00185534 Iteration 2 RMS(Cart)= 0.00178040 RMS(Int)= 0.00117240 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00117240 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 -0.00152 0.00000 -0.01701 -0.01792 2.83450 R2 2.88292 0.00177 0.00000 0.00334 0.00259 2.88551 R3 2.11947 0.00029 0.00000 0.00250 0.00250 2.12197 R4 2.12644 0.00201 0.00000 0.00090 0.00090 2.12734 R5 2.67431 -0.01299 0.00000 -0.01189 -0.01141 2.66290 R6 2.09983 -0.00164 0.00000 -0.00801 -0.00801 2.09182 R7 3.98742 0.00449 0.00000 0.05387 0.05295 4.04038 R8 3.90822 0.01043 0.00000 0.13236 0.13255 4.04077 R9 2.84826 -0.00244 0.00000 -0.01684 -0.01718 2.83107 R10 2.67026 -0.01291 0.00000 -0.01068 -0.00941 2.66086 R11 2.09941 -0.00161 0.00000 -0.00868 -0.00868 2.09073 R12 4.07397 0.00703 0.00000 0.05658 0.05613 4.13010 R13 2.12052 0.00031 0.00000 0.00291 0.00291 2.12343 R14 2.11848 0.00011 0.00000 0.00166 0.00166 2.12014 R15 4.09958 0.01209 0.00000 0.09961 0.10050 4.20008 R16 2.09626 -0.00176 0.00000 -0.00875 -0.00875 2.08751 R17 2.71482 -0.00850 0.00000 -0.02933 -0.02728 2.68754 R18 2.09481 -0.00172 0.00000 -0.00889 -0.00889 2.08592 R19 2.61569 0.01260 0.00000 0.01559 0.01437 2.63007 R20 2.82134 -0.00008 0.00000 -0.00425 -0.00406 2.81727 R21 2.06194 0.00076 0.00000 -0.00117 -0.00117 2.06076 R22 2.82305 0.00013 0.00000 -0.00319 -0.00291 2.82015 R23 2.05861 0.00052 0.00000 0.00009 -0.00051 2.05810 R24 2.30515 0.00161 0.00000 0.00095 0.00095 2.30610 R25 2.66305 0.00132 0.00000 -0.00104 -0.00120 2.66185 R26 2.30344 0.00076 0.00000 0.00119 0.00119 2.30463 R27 2.66509 0.00150 0.00000 -0.00110 -0.00104 2.66404 A1 1.93406 0.00178 0.00000 0.01691 0.01621 1.95026 A2 1.89587 -0.00144 0.00000 -0.00954 -0.00931 1.88656 A3 1.91284 0.00019 0.00000 -0.00076 -0.00089 1.91195 A4 1.90589 -0.00200 0.00000 -0.00441 -0.00459 1.90131 A5 1.93082 0.00045 0.00000 -0.00180 -0.00119 1.92964 A6 1.88329 0.00095 0.00000 -0.00107 -0.00096 1.88233 A7 1.97666 0.00468 0.00000 0.04454 0.04168 2.01834 A8 1.93411 0.00117 0.00000 0.02390 0.02172 1.95583 A9 1.76520 0.00013 0.00000 -0.00205 -0.00106 1.76414 A10 2.27733 -0.00079 0.00000 -0.01378 -0.01289 2.26443 A11 2.00760 0.00642 0.00000 0.04142 0.03750 2.04511 A12 1.90172 -0.01098 0.00000 -0.08985 -0.08881 1.81291 A13 1.71119 -0.00920 0.00000 -0.07828 -0.07770 1.63349 A14 1.85821 -0.00342 0.00000 -0.03461 -0.03449 1.82372 A15 1.51763 -0.00298 0.00000 -0.02953 -0.02845 1.48917 A16 1.98630 0.00550 0.00000 0.04327 0.03966 2.02596 A17 1.94211 0.00135 0.00000 0.02996 0.02772 1.96983 A18 1.79932 -0.00003 0.00000 -0.00976 -0.00908 1.79025 A19 2.00299 0.00591 0.00000 0.04026 0.03599 2.03898 A20 1.91297 -0.01346 0.00000 -0.10851 -0.10708 1.80589 A21 1.79852 -0.00153 0.00000 -0.01446 -0.01416 1.78436 A22 1.92587 0.00079 0.00000 0.02061 0.01956 1.94543 A23 1.90967 -0.00169 0.00000 -0.00509 -0.00523 1.90443 A24 1.93506 0.00133 0.00000 -0.00514 -0.00443 1.93064 A25 1.89619 -0.00108 0.00000 -0.01208 -0.01144 1.88475 A26 1.92531 0.00097 0.00000 0.00209 0.00207 1.92738 A27 1.87047 -0.00044 0.00000 -0.00140 -0.00160 1.86888 A28 1.85847 0.00017 0.00000 0.00384 0.00342 1.86189 A29 2.01403 0.00668 0.00000 0.04748 0.04323 2.05726 A30 1.98632 0.00506 0.00000 0.02620 0.02427 2.01058 A31 1.95788 0.00112 0.00000 0.04163 0.03682 1.99470 A32 1.99217 0.00568 0.00000 0.02705 0.02555 2.01772 A33 2.01602 0.00674 0.00000 0.04647 0.04131 2.05733 A34 1.97132 0.00175 0.00000 0.04461 0.03920 2.01052 A35 1.77780 0.00041 0.00000 0.02663 0.02581 1.80361 A36 1.66040 0.00276 0.00000 0.00495 0.00517 1.66558 A37 1.39783 0.00297 0.00000 0.02925 0.02978 1.42761 A38 1.87369 -0.00145 0.00000 -0.00230 -0.00247 1.87123 A39 2.27618 0.00001 0.00000 -0.00350 -0.00501 2.27117 A40 2.12814 0.00077 0.00000 -0.00126 -0.00196 2.12617 A41 1.93647 -0.00269 0.00000 -0.01592 -0.01652 1.91995 A42 1.61220 0.00338 0.00000 0.01892 0.01880 1.63099 A43 1.87510 -0.00125 0.00000 -0.00375 -0.00339 1.87172 A44 2.27730 0.00037 0.00000 0.00018 -0.00092 2.27638 A45 2.12824 0.00058 0.00000 -0.00029 -0.00100 2.12724 A46 1.77582 -0.00367 0.00000 -0.02871 -0.02833 1.74749 A47 1.41081 0.00336 0.00000 0.02705 0.02685 1.43766 A48 1.53966 0.00129 0.00000 0.00246 0.00245 1.54211 A49 2.34966 -0.00017 0.00000 0.00084 0.00094 2.35060 A50 1.89715 0.00027 0.00000 0.00340 0.00324 1.90040 A51 2.03630 -0.00011 0.00000 -0.00429 -0.00422 2.03208 A52 2.35122 0.00010 0.00000 0.00038 0.00031 2.35153 A53 1.89811 0.00043 0.00000 0.00289 0.00301 1.90111 A54 2.03383 -0.00053 0.00000 -0.00330 -0.00337 2.03047 A55 1.88038 0.00197 0.00000 -0.00062 -0.00089 1.87950 D1 -0.88389 0.01272 0.00000 0.08874 0.08989 -0.79400 D2 3.11300 -0.00141 0.00000 -0.02974 -0.02944 3.08356 D3 1.14813 0.00196 0.00000 0.00160 0.00228 1.15041 D4 1.28978 0.00225 0.00000 -0.00187 -0.00145 1.28833 D5 1.20979 0.01043 0.00000 0.08756 0.08811 1.29790 D6 -1.07651 -0.00370 0.00000 -0.03092 -0.03122 -1.10773 D7 -3.04138 -0.00034 0.00000 0.00042 0.00050 -3.04088 D8 -2.89973 -0.00004 0.00000 -0.00305 -0.00323 -2.90296 D9 -3.01968 0.01084 0.00000 0.08032 0.08113 -2.93855 D10 0.97721 -0.00329 0.00000 -0.03816 -0.03820 0.93901 D11 -0.98766 0.00008 0.00000 -0.00682 -0.00649 -0.99415 D12 -0.84601 0.00038 0.00000 -0.01029 -0.01021 -0.85622 D13 0.00195 -0.00016 0.00000 0.00038 0.00005 0.00199 D14 2.08736 -0.00206 0.00000 -0.00500 -0.00536 2.08199 D15 -2.13644 -0.00284 0.00000 -0.01296 -0.01315 -2.14959 D16 -2.08573 0.00179 0.00000 0.00454 0.00452 -2.08121 D17 -0.00032 -0.00011 0.00000 -0.00084 -0.00089 -0.00122 D18 2.05907 -0.00089 0.00000 -0.00880 -0.00868 2.05038 D19 2.12723 0.00160 0.00000 0.00967 0.00922 2.13645 D20 -2.07055 -0.00030 0.00000 0.00429 0.00381 -2.06674 D21 -0.01116 -0.00108 0.00000 -0.00368 -0.00398 -0.01514 D22 0.71846 0.00125 0.00000 0.01314 0.01260 0.73106 D23 -1.41925 -0.00142 0.00000 -0.00641 -0.00642 -1.42568 D24 2.78002 0.00018 0.00000 0.00067 0.00042 2.78045 D25 -3.06423 0.00314 0.00000 0.05109 0.05044 -3.01379 D26 0.91907 -0.01054 0.00000 -0.08669 -0.08853 0.83054 D27 -0.81508 0.01522 0.00000 0.16614 0.16838 -0.64670 D28 -3.11497 0.00153 0.00000 0.02836 0.02941 -3.08556 D29 1.26919 0.00703 0.00000 0.08335 0.08453 1.35372 D30 -1.03070 -0.00665 0.00000 -0.05443 -0.05444 -1.08514 D31 0.76247 0.00852 0.00000 0.10263 0.10200 0.86446 D32 -1.53742 -0.00516 0.00000 -0.03515 -0.03697 -1.57439 D33 -1.13103 0.00053 0.00000 0.01045 0.00988 -1.12116 D34 0.78347 0.00012 0.00000 0.01147 0.01090 0.79437 D35 0.95544 0.00130 0.00000 0.02227 0.02077 0.97621 D36 2.86994 0.00088 0.00000 0.02329 0.02179 2.89174 D37 3.13032 0.00042 0.00000 -0.00253 -0.00128 3.12905 D38 -1.23836 0.00000 0.00000 -0.00151 -0.00025 -1.23861 D39 0.87668 -0.01300 0.00000 -0.09204 -0.09321 0.78347 D40 -1.21688 -0.01074 0.00000 -0.09073 -0.09133 -1.30820 D41 3.02078 -0.01012 0.00000 -0.08310 -0.08387 2.93691 D42 -3.11077 0.00168 0.00000 0.03265 0.03238 -3.07839 D43 1.07886 0.00394 0.00000 0.03396 0.03427 1.11313 D44 -0.96667 0.00456 0.00000 0.04159 0.04172 -0.92495 D45 -1.19380 0.00044 0.00000 0.02290 0.02220 -1.17159 D46 2.99583 0.00271 0.00000 0.02422 0.02409 3.01992 D47 0.95030 0.00332 0.00000 0.03184 0.03155 0.98185 D48 -0.90213 0.01193 0.00000 0.09333 0.09538 -0.80675 D49 3.05248 -0.00412 0.00000 -0.05424 -0.05362 2.99886 D50 3.11543 -0.00104 0.00000 -0.03090 -0.03138 3.08405 D51 0.78685 -0.01708 0.00000 -0.17848 -0.18039 0.60647 D52 1.10211 0.00641 0.00000 0.03636 0.03715 1.13925 D53 -1.22647 -0.00963 0.00000 -0.11122 -0.11186 -1.33833 D54 1.10580 -0.00149 0.00000 -0.03042 -0.02937 1.07643 D55 -0.79589 -0.00076 0.00000 -0.03374 -0.03271 -0.82860 D56 -2.91753 -0.00112 0.00000 -0.03167 -0.03037 -2.94790 D57 -1.01510 -0.00130 0.00000 -0.02225 -0.02212 -1.03721 D58 -2.91679 -0.00056 0.00000 -0.02558 -0.02546 -2.94225 D59 1.24476 -0.00093 0.00000 -0.02350 -0.02312 1.22164 D60 3.12808 -0.00060 0.00000 -0.00670 -0.00769 3.12039 D61 1.22638 0.00014 0.00000 -0.01002 -0.01103 1.21535 D62 -0.89526 -0.00023 0.00000 -0.00795 -0.00869 -0.90394 D63 -0.09549 -0.00160 0.00000 -0.00539 -0.00562 -0.10112 D64 -2.43224 -0.00196 0.00000 -0.01055 -0.01049 -2.44273 D65 1.80223 -0.00120 0.00000 -0.00248 -0.00281 1.79942 D66 -0.01443 -0.00143 0.00000 -0.00253 -0.00269 -0.01712 D67 2.33498 0.01647 0.00000 0.14236 0.14345 2.47842 D68 -2.34129 -0.01727 0.00000 -0.13895 -0.13997 -2.48126 D69 0.00812 0.00063 0.00000 0.00594 0.00616 0.01428 D70 0.02252 0.00073 0.00000 0.00696 0.00682 0.02934 D71 -1.71576 -0.00153 0.00000 -0.00680 -0.00671 -1.72247 D72 1.50295 0.00297 0.00000 0.05166 0.05152 1.55447 D73 1.75546 0.00347 0.00000 0.02105 0.02087 1.77633 D74 0.01718 0.00121 0.00000 0.00728 0.00734 0.02452 D75 -3.04730 0.00571 0.00000 0.06575 0.06557 -2.98173 D76 -1.49610 -0.00354 0.00000 -0.05359 -0.05342 -1.54952 D77 3.04881 -0.00580 0.00000 -0.06735 -0.06695 2.98186 D78 -0.01567 -0.00130 0.00000 -0.00889 -0.00872 -0.02439 D79 -1.35751 -0.00085 0.00000 0.00976 0.00918 -1.34833 D80 1.79231 -0.00045 0.00000 0.01603 0.01530 1.80760 D81 3.10810 -0.00199 0.00000 -0.01982 -0.01960 3.08851 D82 -0.02526 -0.00159 0.00000 -0.01355 -0.01348 -0.03874 D83 0.06512 0.00435 0.00000 0.04728 0.04741 0.11253 D84 -3.06824 0.00474 0.00000 0.05355 0.05353 -3.01472 D85 -0.36554 0.00160 0.00000 0.00547 0.00593 -0.35961 D86 1.18188 0.00273 0.00000 0.01577 0.01624 1.19811 D87 -1.97315 0.00142 0.00000 0.01202 0.01246 -1.96069 D88 1.60385 -0.00027 0.00000 -0.00533 -0.00552 1.59833 D89 -3.13192 0.00086 0.00000 0.00496 0.00479 -3.12713 D90 -0.00376 -0.00045 0.00000 0.00121 0.00102 -0.00275 D91 -1.60685 -0.00430 0.00000 -0.05768 -0.05767 -1.66452 D92 -0.05944 -0.00317 0.00000 -0.04739 -0.04736 -0.10679 D93 3.06872 -0.00448 0.00000 -0.05114 -0.05113 3.01759 D94 -1.78888 0.00287 0.00000 0.01969 0.01958 -1.76930 D95 -0.01214 -0.00056 0.00000 -0.00967 -0.00942 -0.02156 D96 3.11875 -0.00160 0.00000 -0.01262 -0.01238 3.10637 D97 0.02267 0.00135 0.00000 0.01423 0.01405 0.03672 D98 -3.11239 0.00166 0.00000 0.01919 0.01889 -3.09350 Item Value Threshold Converged? Maximum Force 0.017269 0.000450 NO RMS Force 0.005031 0.000300 NO Maximum Displacement 0.126787 0.001800 NO RMS Displacement 0.027019 0.001200 NO Predicted change in Energy=-3.104712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632000 0.843391 -0.234952 2 6 0 0.351846 0.274290 -0.770847 3 6 0 0.229601 2.891448 -0.533102 4 6 0 1.562140 2.362600 -0.098267 5 1 0 1.816232 0.394488 0.777691 6 1 0 2.486193 0.545597 -0.905001 7 1 0 1.711525 2.642336 0.979727 8 1 0 2.386584 2.850145 -0.682490 9 6 0 -0.829147 0.771582 -0.184629 10 1 0 -1.784853 0.291774 -0.461565 11 6 0 -0.897563 2.187323 -0.067961 12 1 0 -1.893140 2.626509 -0.253324 13 1 0 0.175236 3.996097 -0.504004 14 1 0 0.416637 -0.819571 -0.927672 15 6 0 0.233802 2.484288 -2.680389 16 6 0 0.330607 1.097348 -2.744040 17 6 0 1.763622 0.765031 -2.995366 18 6 0 1.597961 3.033473 -2.925458 19 1 0 -0.646851 3.126504 -2.645498 20 1 0 -0.446924 0.334791 -2.753411 21 8 0 2.390126 -0.270963 -3.148446 22 8 0 2.066407 4.154958 -3.026188 23 8 0 2.500903 1.962157 -3.081591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499951 0.000000 3 C 2.500032 2.630776 0.000000 4 C 1.526944 2.505636 1.498140 0.000000 5 H 1.122899 2.134676 3.235798 2.169177 0.000000 6 H 1.125741 2.155700 3.276208 2.192303 1.817453 7 H 2.172089 3.243590 2.132324 1.123672 2.259337 8 H 2.190148 3.283747 2.162544 1.121929 2.913363 9 C 2.462709 1.409147 2.395040 2.873508 2.840122 10 H 3.468505 2.159038 3.289597 3.952552 3.809740 11 C 2.869274 2.390558 1.408065 2.466126 3.360665 12 H 3.950502 3.292526 2.157428 3.468811 4.450209 13 H 3.483405 3.735538 1.106369 2.180926 4.160192 14 H 2.173111 1.106944 3.736621 3.482284 2.518148 15 C 3.260010 2.923076 2.185552 2.906311 4.339317 16 C 2.837894 2.138075 2.849078 3.180825 3.886346 17 C 2.764661 2.680004 3.596890 3.314514 3.791574 18 C 3.469357 3.715944 2.759700 2.905918 4.552493 19 H 4.026972 3.556239 2.299051 3.457105 5.024829 20 H 3.305032 2.138283 3.453108 3.898479 4.194534 21 O 3.210138 3.178814 4.637752 4.113977 4.023273 22 O 4.352721 4.804775 3.344517 3.469806 5.354738 23 O 3.179619 3.578669 3.537964 3.153070 4.221423 6 7 8 9 10 6 H 0.000000 7 H 2.923803 0.000000 8 H 2.317407 1.806060 0.000000 9 C 3.400219 3.363103 3.861245 0.000000 10 H 4.301500 4.452766 4.898465 1.104664 0.000000 11 C 3.853013 2.848162 3.406259 1.422187 2.129628 12 H 4.892182 3.809761 4.306998 2.139522 2.346504 13 H 4.172203 2.528697 2.497022 3.392387 4.191153 14 H 2.479367 4.159291 4.172244 2.153105 2.509762 15 C 3.461762 3.950328 2.959716 3.208121 3.715544 16 C 2.886702 4.261497 3.398429 2.828735 3.214626 17 C 2.222586 4.396402 3.175717 3.823969 4.385864 18 C 3.325767 3.926366 2.384625 4.303388 5.003111 19 H 4.416603 4.351851 3.623741 3.410977 3.755038 20 H 3.473361 4.890806 4.317926 2.633538 2.654142 21 O 2.389361 5.098001 3.977721 4.498314 4.996644 22 O 4.207510 4.296664 2.701475 5.282606 6.027744 23 O 2.596998 4.192858 2.560717 4.571552 5.293621 11 12 13 14 15 11 C 0.000000 12 H 1.103820 0.000000 13 H 2.147719 2.493350 0.000000 14 H 3.392291 4.203009 4.840293 0.000000 15 C 2.862334 3.230287 2.650594 3.744453 0.000000 16 C 3.139721 3.672473 3.666695 2.642191 1.391770 17 C 4.204108 4.935160 4.378315 2.932694 2.322801 18 C 3.887017 4.415168 2.968877 4.498069 1.490836 19 H 2.754744 2.743305 2.453164 4.433220 1.090508 20 H 3.293417 3.686998 4.341899 2.326287 2.255894 21 O 5.132393 5.926504 5.486949 3.021169 3.529904 22 O 4.626858 5.069807 3.156450 5.645481 2.503829 23 O 4.547772 5.267644 4.023629 4.089198 2.360790 16 17 18 19 20 16 C 0.000000 17 C 1.492357 0.000000 18 C 2.321137 2.275556 0.000000 19 H 2.254464 3.392542 2.264115 0.000000 20 H 1.089099 2.264986 3.390286 2.800943 0.000000 21 O 2.505481 1.220338 3.405370 4.584645 2.927771 22 O 3.527263 3.403561 1.219556 2.926502 4.580930 23 O 2.360512 1.408590 1.409751 3.384411 3.383150 21 22 23 21 O 0.000000 22 O 4.439428 0.000000 23 O 2.236865 2.236120 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935284 0.808504 1.349267 2 6 0 1.396065 1.229050 -0.014798 3 6 0 1.181730 -1.385944 0.177166 4 6 0 0.809176 -0.709135 1.460738 5 1 0 1.690709 1.167412 2.098547 6 1 0 -0.047139 1.305201 1.584704 7 1 0 1.504767 -1.078298 2.262306 8 1 0 -0.230515 -0.997640 1.768198 9 6 0 2.474948 0.495334 -0.547123 10 1 0 2.924414 0.849846 -1.491890 11 6 0 2.351123 -0.918288 -0.452488 12 1 0 2.729757 -1.482422 -1.322434 13 1 0 1.037653 -2.482346 0.211753 14 1 0 1.432788 2.330369 -0.120028 15 6 0 -0.413343 -0.751594 -1.175602 16 6 0 -0.270745 0.632332 -1.213563 17 6 0 -1.271918 1.206286 -0.267328 18 6 0 -1.527252 -1.054627 -0.232218 19 1 0 0.030050 -1.521448 -1.808006 20 1 0 0.329693 1.262776 -1.867895 21 8 0 -1.582270 2.336686 0.071939 22 8 0 -2.091117 -2.073084 0.131264 23 8 0 -2.000687 0.153276 0.319351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370147 0.8955022 0.6853744 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.7185989127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.002340 -0.003544 -0.009327 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109084963884E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 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 0.000340365 0.006138351 -0.006961616 2 6 -0.000653465 -0.017127695 0.064448159 3 6 -0.005163407 0.008736177 0.056791116 4 6 -0.000691166 -0.004892698 -0.008058372 5 1 0.000861543 -0.001426519 -0.000502132 6 1 0.001600557 0.000701058 0.006973725 7 1 0.000076646 0.001046881 -0.000021399 8 1 0.000896154 -0.000435255 0.000820430 9 6 0.004706406 0.020980713 -0.049667969 10 1 0.000095742 -0.009443941 0.017645282 11 6 0.008758917 -0.009241572 -0.048983290 12 1 -0.000749044 0.005088949 0.018016144 13 1 -0.000228185 -0.000087457 -0.012169608 14 1 -0.001225306 0.002065325 -0.012454777 15 6 0.000114295 0.000922125 0.012340057 16 6 0.001773418 -0.004225830 0.007064948 17 6 -0.002440820 -0.000455400 -0.012129701 18 6 -0.001492122 0.001243866 -0.004627148 19 1 -0.001875734 -0.001451702 -0.009465660 20 1 -0.005252473 0.001765198 -0.016602940 21 8 0.000332579 -0.000388776 -0.001327333 22 8 0.000255392 0.000245834 0.000523325 23 8 -0.000040292 0.000242367 -0.001651242 ------------------------------------------------------------------- Cartesian Forces: Max 0.064448159 RMS 0.014924626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015208075 RMS 0.003649784 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08973 0.00384 0.00427 0.00513 0.01029 Eigenvalues --- 0.01050 0.01489 0.01599 0.01743 0.01940 Eigenvalues --- 0.01977 0.02106 0.02368 0.02790 0.02841 Eigenvalues --- 0.02972 0.03148 0.03335 0.03595 0.03610 Eigenvalues --- 0.03901 0.03968 0.04191 0.04306 0.04628 Eigenvalues --- 0.05099 0.05318 0.05522 0.05922 0.06736 Eigenvalues --- 0.07142 0.07734 0.07826 0.08900 0.09644 Eigenvalues --- 0.10722 0.11301 0.14521 0.15291 0.19585 Eigenvalues --- 0.23098 0.23708 0.26263 0.26484 0.28733 Eigenvalues --- 0.31159 0.31590 0.32006 0.32261 0.32455 Eigenvalues --- 0.32633 0.33376 0.33866 0.34484 0.36484 Eigenvalues --- 0.37093 0.37289 0.38755 0.45689 0.47829 Eigenvalues --- 0.70100 1.18908 1.19900 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 -0.57150 -0.46574 -0.23674 0.19499 0.18992 R8 D91 D75 R19 A10 1 -0.16927 -0.13780 0.13752 0.13707 0.13195 RFO step: Lambda0=1.090453197D-03 Lambda=-3.18829245D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.03103359 RMS(Int)= 0.00202889 Iteration 2 RMS(Cart)= 0.00191004 RMS(Int)= 0.00126001 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00126000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83450 -0.00027 0.00000 -0.00565 -0.00670 2.82780 R2 2.88551 -0.00062 0.00000 -0.00331 -0.00426 2.88124 R3 2.12197 0.00026 0.00000 0.00202 0.00202 2.12399 R4 2.12734 0.00081 0.00000 -0.00060 -0.00070 2.12664 R5 2.66290 -0.01461 0.00000 -0.02986 -0.02920 2.63370 R6 2.09182 -0.00035 0.00000 -0.00346 -0.00346 2.08836 R7 4.04038 0.00420 0.00000 -0.01577 -0.01637 4.02401 R8 4.04077 0.00882 0.00000 0.13693 0.13672 4.17749 R9 2.83107 -0.00087 0.00000 -0.00432 -0.00462 2.82646 R10 2.66086 -0.01521 0.00000 -0.03430 -0.03303 2.62782 R11 2.09073 -0.00040 0.00000 -0.00300 -0.00300 2.08773 R12 4.13010 0.00554 0.00000 -0.02753 -0.02802 4.10207 R13 2.12343 0.00025 0.00000 0.00220 0.00220 2.12563 R14 2.12014 0.00004 0.00000 0.00094 0.00094 2.12108 R15 4.20008 0.00864 0.00000 0.10524 0.10597 4.30605 R16 2.08751 -0.00040 0.00000 -0.00464 -0.00464 2.08287 R17 2.68754 -0.00232 0.00000 -0.03230 -0.03016 2.65738 R18 2.08592 -0.00033 0.00000 -0.00400 -0.00400 2.08192 R19 2.63007 0.00337 0.00000 0.02058 0.01971 2.64978 R20 2.81727 0.00009 0.00000 -0.00407 -0.00383 2.81344 R21 2.06076 0.00036 0.00000 0.00036 0.00036 2.06112 R22 2.82015 0.00012 0.00000 -0.00349 -0.00313 2.81701 R23 2.05810 0.00038 0.00000 0.00103 0.00106 2.05916 R24 2.30610 0.00067 0.00000 0.00053 0.00053 2.30664 R25 2.66185 0.00095 0.00000 -0.00020 -0.00054 2.66131 R26 2.30463 0.00028 0.00000 0.00091 0.00091 2.30554 R27 2.66404 0.00100 0.00000 -0.00001 -0.00016 2.66389 A1 1.95026 0.00072 0.00000 0.01200 0.01108 1.96135 A2 1.88656 -0.00058 0.00000 -0.00457 -0.00433 1.88223 A3 1.91195 0.00013 0.00000 -0.00255 -0.00252 1.90943 A4 1.90131 -0.00115 0.00000 -0.00156 -0.00146 1.89985 A5 1.92964 0.00056 0.00000 0.00089 0.00137 1.93100 A6 1.88233 0.00027 0.00000 -0.00493 -0.00489 1.87744 A7 2.01834 0.00272 0.00000 0.03561 0.03330 2.05164 A8 1.95583 0.00090 0.00000 0.02082 0.01900 1.97483 A9 1.76414 -0.00006 0.00000 0.00822 0.00930 1.77344 A10 2.26443 -0.00083 0.00000 0.00105 0.00111 2.26555 A11 2.04511 0.00366 0.00000 0.03289 0.02891 2.07402 A12 1.81291 -0.00716 0.00000 -0.09441 -0.09343 1.71948 A13 1.63349 -0.00602 0.00000 -0.08466 -0.08383 1.54966 A14 1.82372 -0.00249 0.00000 -0.03184 -0.03221 1.79151 A15 1.48917 -0.00197 0.00000 -0.02919 -0.02776 1.46142 A16 2.02596 0.00325 0.00000 0.03542 0.03248 2.05845 A17 1.96983 0.00091 0.00000 0.02193 0.02002 1.98985 A18 1.79025 -0.00034 0.00000 -0.00091 -0.00033 1.78992 A19 2.03898 0.00322 0.00000 0.03169 0.02785 2.06683 A20 1.80589 -0.00853 0.00000 -0.11230 -0.11110 1.69479 A21 1.78436 -0.00124 0.00000 -0.00828 -0.00811 1.77625 A22 1.94543 0.00021 0.00000 0.01501 0.01394 1.95936 A23 1.90443 -0.00103 0.00000 -0.00216 -0.00210 1.90233 A24 1.93064 0.00096 0.00000 -0.00320 -0.00266 1.92798 A25 1.88475 -0.00043 0.00000 -0.00776 -0.00716 1.87759 A26 1.92738 0.00057 0.00000 0.00065 0.00067 1.92805 A27 1.86888 -0.00036 0.00000 -0.00347 -0.00365 1.86522 A28 1.86189 0.00024 0.00000 -0.00578 -0.00617 1.85572 A29 2.05726 0.00293 0.00000 0.03072 0.02491 2.08217 A30 2.01058 0.00319 0.00000 0.02592 0.02415 2.03474 A31 1.99470 0.00105 0.00000 0.04791 0.04261 2.03731 A32 2.01772 0.00367 0.00000 0.02563 0.02410 2.04182 A33 2.05733 0.00281 0.00000 0.03241 0.02619 2.08352 A34 2.01052 0.00108 0.00000 0.04475 0.03872 2.04924 A35 1.80361 0.00044 0.00000 0.03595 0.03534 1.83895 A36 1.66558 0.00144 0.00000 0.00682 0.00690 1.67247 A37 1.42761 0.00218 0.00000 0.04637 0.04728 1.47488 A38 1.87123 -0.00016 0.00000 -0.00207 -0.00248 1.86874 A39 2.27117 -0.00079 0.00000 -0.01468 -0.01766 2.25351 A40 2.12617 0.00018 0.00000 -0.00061 -0.00239 2.12378 A41 1.91995 -0.00170 0.00000 -0.02274 -0.02337 1.89657 A42 1.63099 0.00200 0.00000 0.02820 0.02808 1.65908 A43 1.87172 -0.00015 0.00000 -0.00402 -0.00370 1.86801 A44 2.27638 -0.00051 0.00000 -0.01264 -0.01460 2.26178 A45 2.12724 0.00025 0.00000 0.00486 0.00206 2.12930 A46 1.74749 -0.00225 0.00000 -0.03430 -0.03385 1.71363 A47 1.43766 0.00220 0.00000 0.03473 0.03447 1.47214 A48 1.54211 0.00054 0.00000 -0.00297 -0.00299 1.53912 A49 2.35060 -0.00001 0.00000 0.00001 0.00009 2.35069 A50 1.90040 -0.00020 0.00000 0.00254 0.00246 1.90286 A51 2.03208 0.00020 0.00000 -0.00256 -0.00256 2.02952 A52 2.35153 0.00017 0.00000 0.00055 0.00037 2.35190 A53 1.90111 -0.00020 0.00000 0.00135 0.00168 1.90279 A54 2.03047 0.00002 0.00000 -0.00199 -0.00216 2.02830 A55 1.87950 0.00067 0.00000 0.00151 0.00119 1.88069 D1 -0.79400 0.00878 0.00000 0.09006 0.09060 -0.70340 D2 3.08356 -0.00115 0.00000 -0.02667 -0.02663 3.05693 D3 1.15041 0.00139 0.00000 -0.00216 -0.00155 1.14886 D4 1.28833 0.00132 0.00000 -0.00511 -0.00536 1.28297 D5 1.29790 0.00742 0.00000 0.09244 0.09270 1.39059 D6 -1.10773 -0.00251 0.00000 -0.02429 -0.02454 -1.13227 D7 -3.04088 0.00003 0.00000 0.00023 0.00054 -3.04033 D8 -2.90296 -0.00004 0.00000 -0.00273 -0.00327 -2.90622 D9 -2.93855 0.00749 0.00000 0.08255 0.08305 -2.85550 D10 0.93901 -0.00245 0.00000 -0.03418 -0.03418 0.90483 D11 -0.99415 0.00010 0.00000 -0.00967 -0.00910 -1.00324 D12 -0.85622 0.00003 0.00000 -0.01262 -0.01291 -0.86913 D13 0.00199 -0.00004 0.00000 0.00060 0.00025 0.00224 D14 2.08199 -0.00112 0.00000 -0.00115 -0.00139 2.08060 D15 -2.14959 -0.00162 0.00000 -0.00857 -0.00865 -2.15824 D16 -2.08121 0.00098 0.00000 -0.00013 -0.00028 -2.08150 D17 -0.00122 -0.00009 0.00000 -0.00188 -0.00193 -0.00314 D18 2.05038 -0.00059 0.00000 -0.00930 -0.00918 2.04120 D19 2.13645 0.00102 0.00000 0.00632 0.00578 2.14222 D20 -2.06674 -0.00005 0.00000 0.00457 0.00413 -2.06261 D21 -0.01514 -0.00055 0.00000 -0.00285 -0.00312 -0.01826 D22 0.73106 0.00070 0.00000 0.00467 0.00404 0.73510 D23 -1.42568 -0.00067 0.00000 -0.00935 -0.00918 -1.43485 D24 2.78045 0.00024 0.00000 -0.00497 -0.00522 2.77522 D25 -3.01379 0.00270 0.00000 0.07503 0.07439 -2.93940 D26 0.83054 -0.00751 0.00000 -0.08659 -0.08795 0.74259 D27 -0.64670 0.01195 0.00000 0.19287 0.19438 -0.45232 D28 -3.08556 0.00174 0.00000 0.03125 0.03204 -3.05352 D29 1.35372 0.00587 0.00000 0.10628 0.10652 1.46024 D30 -1.08514 -0.00433 0.00000 -0.05534 -0.05582 -1.14096 D31 0.86446 0.00677 0.00000 0.11787 0.11731 0.98178 D32 -1.57439 -0.00343 0.00000 -0.04375 -0.04502 -1.61942 D33 -1.12116 -0.00014 0.00000 0.00890 0.00826 -1.11290 D34 0.79437 0.00018 0.00000 0.01164 0.01069 0.80506 D35 0.97621 0.00016 0.00000 0.01622 0.01482 0.99103 D36 2.89174 0.00049 0.00000 0.01896 0.01725 2.90899 D37 3.12905 -0.00024 0.00000 -0.00590 -0.00465 3.12440 D38 -1.23861 0.00009 0.00000 -0.00316 -0.00222 -1.24083 D39 0.78347 -0.00887 0.00000 -0.09136 -0.09190 0.69157 D40 -1.30820 -0.00745 0.00000 -0.09274 -0.09304 -1.40124 D41 2.93691 -0.00708 0.00000 -0.08442 -0.08489 2.85202 D42 -3.07839 0.00138 0.00000 0.02965 0.02957 -3.04882 D43 1.11313 0.00281 0.00000 0.02826 0.02843 1.14155 D44 -0.92495 0.00317 0.00000 0.03658 0.03657 -0.88838 D45 -1.17159 0.00013 0.00000 0.02805 0.02775 -1.14384 D46 3.01992 0.00155 0.00000 0.02666 0.02661 3.04653 D47 0.98185 0.00192 0.00000 0.03498 0.03476 1.01660 D48 -0.80675 0.00815 0.00000 0.09129 0.09281 -0.71394 D49 2.99886 -0.00333 0.00000 -0.07596 -0.07539 2.92347 D50 3.08405 -0.00156 0.00000 -0.03066 -0.03097 3.05308 D51 0.60647 -0.01304 0.00000 -0.19791 -0.19916 0.40730 D52 1.13925 0.00391 0.00000 0.03647 0.03707 1.17632 D53 -1.33833 -0.00757 0.00000 -0.13078 -0.13112 -1.46945 D54 1.07643 -0.00053 0.00000 -0.03020 -0.02936 1.04707 D55 -0.82860 -0.00085 0.00000 -0.03655 -0.03572 -0.86432 D56 -2.94790 -0.00092 0.00000 -0.03626 -0.03475 -2.98265 D57 -1.03721 -0.00052 0.00000 -0.02348 -0.02344 -1.06065 D58 -2.94225 -0.00084 0.00000 -0.02983 -0.02980 -2.97205 D59 1.22164 -0.00091 0.00000 -0.02954 -0.02883 1.19281 D60 3.12039 -0.00011 0.00000 -0.00972 -0.01071 3.10968 D61 1.21535 -0.00043 0.00000 -0.01607 -0.01707 1.19828 D62 -0.90394 -0.00051 0.00000 -0.01578 -0.01609 -0.92004 D63 -0.10112 -0.00072 0.00000 -0.00914 -0.00949 -0.11061 D64 -2.44273 -0.00100 0.00000 -0.01373 -0.01361 -2.45635 D65 1.79942 -0.00089 0.00000 -0.00815 -0.00827 1.79115 D66 -0.01712 -0.00073 0.00000 -0.00198 -0.00208 -0.01920 D67 2.47842 0.01106 0.00000 0.15622 0.15806 2.63648 D68 -2.48126 -0.01129 0.00000 -0.15116 -0.15323 -2.63449 D69 0.01428 0.00050 0.00000 0.00704 0.00691 0.02119 D70 0.02934 0.00044 0.00000 0.00817 0.00799 0.03733 D71 -1.72247 -0.00111 0.00000 -0.01330 -0.01317 -1.73564 D72 1.55447 0.00230 0.00000 0.08732 0.08663 1.64110 D73 1.77633 0.00212 0.00000 0.02781 0.02754 1.80387 D74 0.02452 0.00057 0.00000 0.00634 0.00638 0.03090 D75 -2.98173 0.00398 0.00000 0.10696 0.10618 -2.87555 D76 -1.54952 -0.00263 0.00000 -0.08032 -0.07951 -1.62903 D77 2.98186 -0.00419 0.00000 -0.10179 -0.10068 2.88118 D78 -0.02439 -0.00077 0.00000 -0.00117 -0.00088 -0.02527 D79 -1.34833 -0.00025 0.00000 0.01704 0.01646 -1.33187 D80 1.80760 0.00011 0.00000 0.02532 0.02471 1.83232 D81 3.08851 -0.00119 0.00000 -0.02318 -0.02311 3.06540 D82 -0.03874 -0.00083 0.00000 -0.01490 -0.01486 -0.05360 D83 0.11253 0.00320 0.00000 0.07581 0.07623 0.18876 D84 -3.01472 0.00356 0.00000 0.08408 0.08447 -2.93024 D85 -0.35961 0.00077 0.00000 0.00438 0.00503 -0.35458 D86 1.19811 0.00166 0.00000 0.01973 0.02038 1.21849 D87 -1.96069 0.00101 0.00000 0.01902 0.01957 -1.94112 D88 1.59833 -0.00035 0.00000 -0.01045 -0.01048 1.58785 D89 -3.12713 0.00055 0.00000 0.00490 0.00487 -3.12226 D90 -0.00275 -0.00010 0.00000 0.00419 0.00406 0.00131 D91 -1.66452 -0.00348 0.00000 -0.10217 -0.10254 -1.76706 D92 -0.10679 -0.00258 0.00000 -0.08683 -0.08720 -0.19399 D93 3.01759 -0.00323 0.00000 -0.08754 -0.08800 2.92959 D94 -1.76930 0.00177 0.00000 0.02372 0.02343 -1.74587 D95 -0.02156 -0.00043 0.00000 -0.01348 -0.01334 -0.03489 D96 3.10637 -0.00095 0.00000 -0.01403 -0.01396 3.09241 D97 0.03672 0.00079 0.00000 0.01752 0.01744 0.05416 D98 -3.09350 0.00106 0.00000 0.02406 0.02395 -3.06955 Item Value Threshold Converged? Maximum Force 0.015208 0.000450 NO RMS Force 0.003650 0.000300 NO Maximum Displacement 0.168792 0.001800 NO RMS Displacement 0.031144 0.001200 NO Predicted change in Energy=-2.201968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640740 0.846382 -0.206809 2 6 0 0.369181 0.265825 -0.740967 3 6 0 0.250351 2.913127 -0.498587 4 6 0 1.573521 2.363385 -0.069499 5 1 0 1.824960 0.397724 0.807130 6 1 0 2.497313 0.545880 -0.871972 7 1 0 1.722277 2.640200 1.010545 8 1 0 2.405495 2.846973 -0.647259 9 6 0 -0.829964 0.799441 -0.272252 10 1 0 -1.775226 0.276754 -0.491660 11 6 0 -0.893331 2.199526 -0.157282 12 1 0 -1.880952 2.673789 -0.273170 13 1 0 0.200901 4.016801 -0.499030 14 1 0 0.432244 -0.821858 -0.926015 15 6 0 0.220777 2.467663 -2.622904 16 6 0 0.324425 1.072095 -2.711328 17 6 0 1.749975 0.758510 -3.014070 18 6 0 1.570325 3.025407 -2.913070 19 1 0 -0.672437 3.093478 -2.634967 20 1 0 -0.461123 0.320936 -2.789004 21 8 0 2.380419 -0.268533 -3.208070 22 8 0 2.026682 4.150190 -3.035945 23 8 0 2.476390 1.961901 -3.100601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496406 0.000000 3 C 2.507938 2.661030 0.000000 4 C 1.524688 2.510192 1.495698 0.000000 5 H 1.123968 2.129153 3.242151 2.166916 0.000000 6 H 1.125371 2.150474 3.285136 2.191046 1.814770 7 H 2.169420 3.245970 2.125685 1.124833 2.254023 8 H 2.186598 3.289025 2.161279 1.122428 2.907075 9 C 2.472016 1.393696 2.384529 2.874677 2.893970 10 H 3.474829 2.158879 3.324676 3.968168 3.829207 11 C 2.873146 2.381979 1.390584 2.473846 3.400836 12 H 3.968140 3.328698 2.156513 3.474365 4.481217 13 H 3.494293 3.762536 1.104781 2.191429 4.176283 14 H 2.181913 1.105112 3.763761 3.490259 2.535909 15 C 3.237647 2.900310 2.170723 2.891482 4.315458 16 C 2.838353 2.129413 2.879429 3.194829 3.884061 17 C 2.810759 2.704871 3.635782 3.358163 3.838927 18 C 3.475192 3.711614 2.754028 2.919620 4.561737 19 H 4.036853 3.559189 2.334134 3.486974 5.035088 20 H 3.370704 2.210632 3.531523 3.963215 4.261953 21 O 3.285989 3.227570 4.690571 4.174771 4.107829 22 O 4.366705 4.806509 3.335246 3.492539 5.375027 23 O 3.211966 3.589551 3.553950 3.188094 4.259269 6 7 8 9 10 6 H 0.000000 7 H 2.920741 0.000000 8 H 2.313862 1.804954 0.000000 9 C 3.390388 3.398219 3.847235 0.000000 10 H 4.297867 4.480516 4.910058 1.102208 0.000000 11 C 3.839504 2.898175 3.397281 1.406226 2.141635 12 H 4.904668 3.825220 4.306224 2.148897 2.409293 13 H 4.178503 2.547239 2.500141 3.386077 4.230022 14 H 2.477527 4.171367 4.175135 2.156197 2.503704 15 C 3.455666 3.935254 2.969856 3.067993 3.650522 16 C 2.895095 4.273791 3.426577 2.712203 3.157219 17 C 2.278664 4.442866 3.223846 3.765013 4.361386 18 C 3.342670 3.945406 2.421414 4.205976 4.960951 19 H 4.432350 4.385188 3.672249 3.296944 3.707269 20 H 3.532414 4.958103 4.380117 2.588252 2.647000 21 O 2.476749 5.166294 4.032959 4.479526 4.994558 22 O 4.230287 4.329759 2.747307 5.198649 5.994281 23 O 2.640519 4.234419 2.609074 4.503648 5.265219 11 12 13 14 15 11 C 0.000000 12 H 1.101704 0.000000 13 H 2.148633 2.487732 0.000000 14 H 3.387751 4.242243 4.862968 0.000000 15 C 2.718901 3.159272 2.628891 3.707438 0.000000 16 C 3.045847 3.657011 3.685216 2.605000 1.402202 17 C 4.150281 4.936037 4.397899 2.931544 2.326513 18 C 3.787618 4.359361 2.947164 4.477172 1.488811 19 H 2.643268 2.686025 2.485452 4.412561 1.090698 20 H 3.262187 3.725755 4.397917 2.361103 2.258541 21 O 5.110388 5.952326 5.518450 3.051119 3.534578 22 O 4.540735 5.008223 3.128451 5.631634 2.502558 23 O 4.480470 5.242860 4.021024 4.081259 2.360462 16 17 18 19 20 16 C 0.000000 17 C 1.490698 0.000000 18 C 2.325596 2.276247 0.000000 19 H 2.255118 3.385835 2.260964 0.000000 20 H 1.089659 2.265188 3.384721 2.784846 0.000000 21 O 2.504226 1.220620 3.404897 4.577281 2.932141 22 O 3.532383 3.403020 1.220040 2.926204 4.573110 23 O 2.360983 1.408302 1.409669 3.378224 3.379177 21 22 23 21 O 0.000000 22 O 4.436201 0.000000 23 O 2.235083 2.234956 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946017 0.815943 1.378199 2 6 0 1.380848 1.270452 0.020416 3 6 0 1.228454 -1.380111 0.200347 4 6 0 0.856923 -0.702663 1.481027 5 1 0 1.701007 1.186787 2.123697 6 1 0 -0.042868 1.289388 1.632002 7 1 0 1.571642 -1.058538 2.273352 8 1 0 -0.171210 -1.014346 1.806051 9 6 0 2.384772 0.540152 -0.612979 10 1 0 2.861647 0.951043 -1.517755 11 6 0 2.294118 -0.860471 -0.526329 12 1 0 2.721772 -1.448601 -1.353956 13 1 0 1.085247 -2.475495 0.213235 14 1 0 1.367873 2.369480 -0.094656 15 6 0 -0.350631 -0.742863 -1.145923 16 6 0 -0.264033 0.656136 -1.184317 17 6 0 -1.308026 1.183686 -0.260222 18 6 0 -1.475361 -1.086237 -0.232888 19 1 0 0.078122 -1.477824 -1.828290 20 1 0 0.263894 1.300198 -1.887050 21 8 0 -1.678009 2.299134 0.069628 22 8 0 -2.021465 -2.123610 0.104937 23 8 0 -1.999978 0.101196 0.316608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2254897 0.9039042 0.6913205 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9162403514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.003795 -0.003268 -0.012790 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.328629984632E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9993 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 0.000198444 0.003611161 -0.004430304 2 6 0.007205800 -0.014659232 0.038738471 3 6 0.005664994 0.010789309 0.032637845 4 6 -0.000501255 -0.002578121 -0.004599270 5 1 0.000814892 -0.001188094 -0.000513193 6 1 0.001345321 0.000862351 0.004814395 7 1 0.000225012 0.000849189 -0.000123840 8 1 0.000345617 -0.000252013 0.000089164 9 6 -0.005478698 0.009962528 -0.029258023 10 1 -0.000279476 -0.005901057 0.012731656 11 6 -0.004759447 -0.005005628 -0.025857599 12 1 -0.000788989 0.002711097 0.012361874 13 1 0.000597084 0.000081210 -0.008397605 14 1 -0.000621941 0.001148311 -0.008379928 15 6 0.001375463 -0.001814538 0.007180145 16 6 0.002300902 -0.000060472 0.007435523 17 6 -0.002246399 -0.000739305 -0.009295957 18 6 -0.001314452 0.001222838 -0.003871555 19 1 -0.001182842 -0.001413019 -0.007393955 20 1 -0.003409255 0.002203466 -0.013240194 21 8 0.000189987 -0.000184890 -0.000242321 22 8 0.000314965 0.000147728 0.001069038 23 8 0.000004272 0.000207183 -0.001454368 ------------------------------------------------------------------- Cartesian Forces: Max 0.038738471 RMS 0.009132031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008261874 RMS 0.002066212 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08811 0.00385 0.00425 0.00512 0.00998 Eigenvalues --- 0.01037 0.01493 0.01560 0.01617 0.01875 Eigenvalues --- 0.01961 0.02073 0.02210 0.02767 0.02820 Eigenvalues --- 0.02931 0.03102 0.03325 0.03526 0.03586 Eigenvalues --- 0.03870 0.03914 0.04153 0.04271 0.04532 Eigenvalues --- 0.05054 0.05181 0.05398 0.05769 0.06600 Eigenvalues --- 0.07124 0.07410 0.07787 0.08826 0.09606 Eigenvalues --- 0.10587 0.11247 0.14395 0.15209 0.19504 Eigenvalues --- 0.23080 0.23667 0.26176 0.26453 0.28689 Eigenvalues --- 0.31047 0.31579 0.31984 0.32256 0.32434 Eigenvalues --- 0.32605 0.33368 0.33851 0.34470 0.36460 Eigenvalues --- 0.37080 0.37272 0.38739 0.45638 0.47817 Eigenvalues --- 0.70016 1.18906 1.19896 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 -0.57087 -0.46502 -0.23924 0.19854 0.19282 R8 R19 D91 D75 A10 1 -0.18345 0.14111 -0.13306 0.12931 0.12753 RFO step: Lambda0=3.563405842D-04 Lambda=-1.80341550D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02622598 RMS(Int)= 0.00200761 Iteration 2 RMS(Cart)= 0.00162368 RMS(Int)= 0.00124411 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00124410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82780 0.00101 0.00000 -0.00894 -0.00950 2.81830 R2 2.88124 0.00111 0.00000 -0.00062 -0.00111 2.88013 R3 2.12399 0.00014 0.00000 0.00245 0.00245 2.12644 R4 2.12664 0.00026 0.00000 -0.00121 -0.00141 2.12523 R5 2.63370 0.00196 0.00000 0.02615 0.02662 2.66032 R6 2.08836 0.00024 0.00000 -0.00427 -0.00427 2.08409 R7 4.02401 0.00434 0.00000 0.01197 0.01125 4.03525 R8 4.17749 0.00676 0.00000 0.17862 0.17862 4.35611 R9 2.82646 -0.00010 0.00000 -0.01044 -0.01055 2.81591 R10 2.62782 0.00353 0.00000 0.03882 0.03952 2.66735 R11 2.08773 0.00006 0.00000 -0.00503 -0.00503 2.08271 R12 4.10207 0.00542 0.00000 0.00416 0.00404 4.10611 R13 2.12563 0.00012 0.00000 0.00229 0.00229 2.12791 R14 2.12108 0.00010 0.00000 0.00151 0.00151 2.12259 R15 4.30605 0.00476 0.00000 0.09953 0.09979 4.40584 R16 2.08287 0.00050 0.00000 -0.00556 -0.00556 2.07732 R17 2.65738 0.00232 0.00000 -0.02587 -0.02461 2.63277 R18 2.08192 0.00057 0.00000 -0.00480 -0.00480 2.07712 R19 2.64978 0.00129 0.00000 0.01773 0.01778 2.66756 R20 2.81344 0.00012 0.00000 -0.00430 -0.00404 2.80941 R21 2.06112 0.00024 0.00000 0.00054 0.00054 2.06166 R22 2.81701 0.00010 0.00000 -0.00460 -0.00408 2.81294 R23 2.05916 0.00060 0.00000 0.00315 0.00351 2.06266 R24 2.30664 0.00029 0.00000 0.00022 0.00022 2.30686 R25 2.66131 0.00045 0.00000 0.00058 -0.00010 2.66121 R26 2.30554 0.00015 0.00000 0.00074 0.00074 2.30628 R27 2.66389 0.00014 0.00000 -0.00055 -0.00121 2.66268 A1 1.96135 0.00078 0.00000 0.01252 0.01218 1.97353 A2 1.88223 -0.00052 0.00000 -0.00448 -0.00435 1.87788 A3 1.90943 0.00024 0.00000 0.00662 0.00654 1.91597 A4 1.89985 -0.00008 0.00000 0.00260 0.00268 1.90253 A5 1.93100 -0.00026 0.00000 -0.00534 -0.00532 1.92568 A6 1.87744 -0.00022 0.00000 -0.01310 -0.01305 1.86439 A7 2.05164 0.00191 0.00000 0.02359 0.02188 2.07353 A8 1.97483 0.00089 0.00000 0.02898 0.02761 2.00244 A9 1.77344 -0.00120 0.00000 -0.01160 -0.01090 1.76254 A10 2.26555 -0.00175 0.00000 -0.02457 -0.02487 2.24067 A11 2.07402 0.00069 0.00000 0.01398 0.01059 2.08461 A12 1.71948 -0.00294 0.00000 -0.06082 -0.05998 1.65950 A13 1.54966 -0.00276 0.00000 -0.05192 -0.05180 1.49786 A14 1.79151 -0.00140 0.00000 -0.03319 -0.03361 1.75790 A15 1.46142 -0.00090 0.00000 -0.02566 -0.02454 1.43687 A16 2.05845 0.00170 0.00000 0.01607 0.01393 2.07237 A17 1.98985 0.00084 0.00000 0.02557 0.02425 2.01409 A18 1.78992 -0.00139 0.00000 -0.01945 -0.01918 1.77074 A19 2.06683 0.00093 0.00000 0.02068 0.01798 2.08481 A20 1.69479 -0.00368 0.00000 -0.06727 -0.06657 1.62822 A21 1.77625 -0.00064 0.00000 -0.01651 -0.01628 1.75996 A22 1.95936 0.00107 0.00000 0.01951 0.01925 1.97861 A23 1.90233 -0.00028 0.00000 -0.00060 -0.00053 1.90180 A24 1.92798 -0.00017 0.00000 -0.00705 -0.00700 1.92097 A25 1.87759 -0.00063 0.00000 -0.00737 -0.00723 1.87035 A26 1.92805 -0.00003 0.00000 -0.00108 -0.00110 1.92695 A27 1.86522 -0.00005 0.00000 -0.00460 -0.00468 1.86055 A28 1.85572 0.00054 0.00000 0.00034 0.00005 1.85577 A29 2.08217 0.00193 0.00000 0.01705 0.01036 2.09253 A30 2.03474 0.00041 0.00000 0.01721 0.01578 2.05051 A31 2.03731 0.00091 0.00000 0.05017 0.04433 2.08164 A32 2.04182 0.00024 0.00000 0.01368 0.01285 2.05467 A33 2.08352 0.00183 0.00000 0.01416 0.00790 2.09143 A34 2.04924 0.00098 0.00000 0.04621 0.04062 2.08986 A35 1.83895 0.00072 0.00000 0.02391 0.02376 1.86271 A36 1.67247 0.00063 0.00000 0.01755 0.01741 1.68989 A37 1.47488 0.00153 0.00000 0.06086 0.06192 1.53680 A38 1.86874 0.00004 0.00000 -0.00093 -0.00142 1.86732 A39 2.25351 -0.00051 0.00000 -0.02532 -0.02835 2.22516 A40 2.12378 -0.00041 0.00000 -0.00526 -0.00847 2.11531 A41 1.89657 -0.00018 0.00000 -0.01061 -0.01110 1.88548 A42 1.65908 0.00140 0.00000 0.03808 0.03816 1.69724 A43 1.86801 -0.00027 0.00000 -0.00389 -0.00414 1.86387 A44 2.26178 -0.00018 0.00000 -0.01937 -0.02274 2.23904 A45 2.12930 -0.00019 0.00000 -0.00516 -0.00999 2.11931 A46 1.71363 -0.00148 0.00000 -0.04349 -0.04307 1.67056 A47 1.47214 0.00140 0.00000 0.03819 0.03798 1.51011 A48 1.53912 0.00016 0.00000 -0.00043 -0.00048 1.53864 A49 2.35069 0.00006 0.00000 0.00173 0.00167 2.35235 A50 1.90286 0.00008 0.00000 0.00244 0.00281 1.90567 A51 2.02952 -0.00014 0.00000 -0.00412 -0.00443 2.02509 A52 2.35190 0.00008 0.00000 0.00161 0.00128 2.35318 A53 1.90279 -0.00004 0.00000 0.00073 0.00138 1.90416 A54 2.02830 -0.00004 0.00000 -0.00237 -0.00270 2.02561 A55 1.88069 0.00017 0.00000 0.00116 0.00078 1.88147 D1 -0.70340 0.00390 0.00000 0.07101 0.07118 -0.63222 D2 3.05693 -0.00152 0.00000 -0.03302 -0.03362 3.02331 D3 1.14886 0.00039 0.00000 0.00053 0.00101 1.14987 D4 1.28297 0.00000 0.00000 -0.00841 -0.00870 1.27427 D5 1.39059 0.00394 0.00000 0.07890 0.07908 1.46967 D6 -1.13227 -0.00148 0.00000 -0.02513 -0.02572 -1.15799 D7 -3.04033 0.00043 0.00000 0.00842 0.00891 -3.03142 D8 -2.90622 0.00004 0.00000 -0.00052 -0.00081 -2.90703 D9 -2.85550 0.00352 0.00000 0.06440 0.06465 -2.79085 D10 0.90483 -0.00190 0.00000 -0.03963 -0.04015 0.86468 D11 -1.00324 0.00001 0.00000 -0.00608 -0.00552 -1.00876 D12 -0.86913 -0.00038 0.00000 -0.01502 -0.01523 -0.88436 D13 0.00224 0.00002 0.00000 0.00148 0.00142 0.00367 D14 2.08060 -0.00028 0.00000 0.00403 0.00410 2.08470 D15 -2.15824 -0.00060 0.00000 -0.00599 -0.00588 -2.16412 D16 -2.08150 0.00023 0.00000 -0.00247 -0.00262 -2.08412 D17 -0.00314 -0.00007 0.00000 0.00008 0.00006 -0.00309 D18 2.04120 -0.00039 0.00000 -0.00994 -0.00992 2.03128 D19 2.14222 0.00070 0.00000 0.01505 0.01473 2.15695 D20 -2.06261 0.00040 0.00000 0.01760 0.01740 -2.04521 D21 -0.01826 0.00008 0.00000 0.00758 0.00742 -0.01084 D22 0.73510 0.00080 0.00000 0.00979 0.00945 0.74455 D23 -1.43485 -0.00018 0.00000 -0.00705 -0.00697 -1.44182 D24 2.77522 0.00020 0.00000 0.00074 0.00051 2.77573 D25 -2.93940 0.00196 0.00000 0.09773 0.09721 -2.84219 D26 0.74259 -0.00454 0.00000 -0.07960 -0.08002 0.66257 D27 -0.45232 0.00779 0.00000 0.21345 0.21337 -0.23895 D28 -3.05352 0.00130 0.00000 0.03612 0.03614 -3.01737 D29 1.46024 0.00450 0.00000 0.13995 0.13943 1.59967 D30 -1.14096 -0.00200 0.00000 -0.03738 -0.03780 -1.17876 D31 0.98178 0.00516 0.00000 0.15369 0.15385 1.13562 D32 -1.61942 -0.00134 0.00000 -0.02364 -0.02338 -1.64280 D33 -1.11290 0.00029 0.00000 0.00807 0.00790 -1.10500 D34 0.80506 0.00051 0.00000 0.01648 0.01579 0.82085 D35 0.99103 0.00101 0.00000 0.00983 0.00997 1.00100 D36 2.90899 0.00123 0.00000 0.01823 0.01786 2.92685 D37 3.12440 0.00024 0.00000 -0.00762 -0.00687 3.11753 D38 -1.24083 0.00046 0.00000 0.00078 0.00103 -1.23980 D39 0.69157 -0.00421 0.00000 -0.07340 -0.07339 0.61819 D40 -1.40124 -0.00410 0.00000 -0.07957 -0.07955 -1.48079 D41 2.85202 -0.00367 0.00000 -0.06927 -0.06930 2.78272 D42 -3.04882 0.00158 0.00000 0.03253 0.03282 -3.01600 D43 1.14155 0.00169 0.00000 0.02636 0.02665 1.16820 D44 -0.88838 0.00212 0.00000 0.03667 0.03691 -0.85147 D45 -1.14384 0.00040 0.00000 0.01265 0.01237 -1.13147 D46 3.04653 0.00051 0.00000 0.00648 0.00620 3.05273 D47 1.01660 0.00094 0.00000 0.01678 0.01646 1.03306 D48 -0.71394 0.00448 0.00000 0.07187 0.07208 -0.64186 D49 2.92347 -0.00223 0.00000 -0.09813 -0.09776 2.82571 D50 3.05308 -0.00155 0.00000 -0.04038 -0.04057 3.01251 D51 0.40730 -0.00826 0.00000 -0.21038 -0.21041 0.19689 D52 1.17632 0.00116 0.00000 0.01363 0.01399 1.19031 D53 -1.46945 -0.00555 0.00000 -0.15637 -0.15585 -1.62531 D54 1.04707 -0.00083 0.00000 -0.01954 -0.01913 1.02794 D55 -0.86432 -0.00122 0.00000 -0.02923 -0.02889 -0.89322 D56 -2.98265 -0.00087 0.00000 -0.02675 -0.02579 -3.00844 D57 -1.06065 -0.00102 0.00000 -0.00878 -0.00932 -1.06997 D58 -2.97205 -0.00141 0.00000 -0.01846 -0.01908 -2.99113 D59 1.19281 -0.00106 0.00000 -0.01599 -0.01598 1.17683 D60 3.10968 -0.00065 0.00000 -0.00474 -0.00528 3.10440 D61 1.19828 -0.00104 0.00000 -0.01443 -0.01504 1.18324 D62 -0.92004 -0.00069 0.00000 -0.01195 -0.01194 -0.93198 D63 -0.11061 0.00004 0.00000 0.00138 0.00087 -0.10974 D64 -2.45635 -0.00017 0.00000 -0.00425 -0.00398 -2.46032 D65 1.79115 0.00012 0.00000 0.00310 0.00329 1.79444 D66 -0.01920 0.00006 0.00000 0.00832 0.00836 -0.01084 D67 2.63648 0.00689 0.00000 0.16587 0.16860 2.80508 D68 -2.63449 -0.00659 0.00000 -0.15427 -0.15712 -2.79161 D69 0.02119 0.00024 0.00000 0.00328 0.00312 0.02431 D70 0.03733 0.00034 0.00000 0.00357 0.00348 0.04081 D71 -1.73564 -0.00106 0.00000 -0.03353 -0.03337 -1.76900 D72 1.64110 0.00204 0.00000 0.10308 0.10211 1.74320 D73 1.80387 0.00131 0.00000 0.03135 0.03112 1.83499 D74 0.03090 -0.00009 0.00000 -0.00576 -0.00572 0.02518 D75 -2.87555 0.00301 0.00000 0.13086 0.12975 -2.74580 D76 -1.62903 -0.00213 0.00000 -0.08897 -0.08782 -1.71685 D77 2.88118 -0.00352 0.00000 -0.12607 -0.12466 2.75652 D78 -0.02527 -0.00043 0.00000 0.01054 0.01081 -0.01446 D79 -1.33187 0.00042 0.00000 0.02617 0.02592 -1.30595 D80 1.83232 0.00074 0.00000 0.02833 0.02818 1.86049 D81 3.06540 -0.00057 0.00000 -0.00539 -0.00547 3.05993 D82 -0.05360 -0.00026 0.00000 -0.00323 -0.00322 -0.05682 D83 0.18876 0.00258 0.00000 0.10820 0.10854 0.29730 D84 -2.93024 0.00289 0.00000 0.11036 0.11079 -2.81945 D85 -0.35458 -0.00019 0.00000 -0.00387 -0.00343 -0.35800 D86 1.21849 0.00034 0.00000 0.00737 0.00776 1.22625 D87 -1.94112 0.00015 0.00000 0.01132 0.01170 -1.92942 D88 1.58785 0.00007 0.00000 -0.00219 -0.00222 1.58563 D89 -3.12226 0.00060 0.00000 0.00904 0.00896 -3.11330 D90 0.00131 0.00041 0.00000 0.01299 0.01290 0.01422 D91 -1.76706 -0.00273 0.00000 -0.12849 -0.12856 -1.89562 D92 -0.19399 -0.00220 0.00000 -0.11726 -0.11737 -0.31136 D93 2.92959 -0.00240 0.00000 -0.11330 -0.11343 2.81616 D94 -1.74587 0.00094 0.00000 0.03116 0.03084 -1.71503 D95 -0.03489 -0.00057 0.00000 -0.01495 -0.01489 -0.04978 D96 3.09241 -0.00072 0.00000 -0.01176 -0.01172 3.08069 D97 0.05416 0.00052 0.00000 0.01146 0.01140 0.06555 D98 -3.06955 0.00076 0.00000 0.01312 0.01313 -3.05642 Item Value Threshold Converged? Maximum Force 0.008262 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.128837 0.001800 NO RMS Displacement 0.026035 0.001200 NO Predicted change in Energy=-1.324297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638709 0.848874 -0.185631 2 6 0 0.376911 0.251342 -0.710063 3 6 0 0.259121 2.937448 -0.467364 4 6 0 1.570975 2.365599 -0.052068 5 1 0 1.832047 0.399993 0.827948 6 1 0 2.501914 0.552604 -0.842809 7 1 0 1.728691 2.645340 1.027211 8 1 0 2.406861 2.841240 -0.632326 9 6 0 -0.853202 0.815060 -0.321610 10 1 0 -1.783336 0.244126 -0.453047 11 6 0 -0.916136 2.201777 -0.202999 12 1 0 -1.892369 2.706630 -0.218804 13 1 0 0.213072 4.038043 -0.502588 14 1 0 0.433570 -0.828172 -0.928520 15 6 0 0.231449 2.459306 -2.586784 16 6 0 0.337255 1.055304 -2.687903 17 6 0 1.751776 0.754966 -3.041011 18 6 0 1.569280 3.020297 -2.911899 19 1 0 -0.671701 3.065125 -2.673645 20 1 0 -0.458442 0.327558 -2.857181 21 8 0 2.382647 -0.264358 -3.271609 22 8 0 2.020660 4.146235 -3.045961 23 8 0 2.473190 1.961258 -3.128120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491378 0.000000 3 C 2.518884 2.699618 0.000000 4 C 1.524101 2.515716 1.490115 0.000000 5 H 1.125263 2.122498 3.254321 2.169377 0.000000 6 H 1.124625 2.150352 3.295232 2.186063 1.806500 7 H 2.169418 3.252177 2.116298 1.126043 2.256539 8 H 2.181540 3.291551 2.156213 1.123227 2.902155 9 C 2.495848 1.407783 2.400632 2.890235 2.950310 10 H 3.485344 2.175495 3.380210 3.989089 3.838781 11 C 2.891000 2.394427 1.411499 2.497065 3.444094 12 H 3.990096 3.379261 2.178065 3.484085 4.504169 13 H 3.507664 3.795918 1.102121 2.200894 4.198430 14 H 2.194704 1.102853 3.797761 3.501719 2.559162 15 C 3.215495 2.901438 2.172861 2.868431 4.296869 16 C 2.828031 2.135363 2.911934 3.191640 3.876215 17 C 2.859160 2.752673 3.689838 3.400090 3.886039 18 C 3.486034 3.733220 2.774731 2.933814 4.574002 19 H 4.054625 3.587843 2.398001 3.520170 5.062889 20 H 3.436131 2.305155 3.610768 4.017562 4.339559 21 O 3.363925 3.294001 4.756544 4.235674 4.189379 22 O 4.381777 4.829961 3.348634 3.512304 5.392317 23 O 3.254535 3.628387 3.596480 3.231034 4.301057 6 7 8 9 10 6 H 0.000000 7 H 2.911080 0.000000 8 H 2.300259 1.803429 0.000000 9 C 3.405486 3.440263 3.850969 0.000000 10 H 4.313982 4.504589 4.933041 1.099268 0.000000 11 C 3.848661 2.950470 3.411091 1.393202 2.155680 12 H 4.933450 3.829932 4.321168 2.160665 2.476022 13 H 4.183638 2.564568 2.502375 3.399605 4.287413 14 H 2.488360 4.191361 4.176864 2.173553 2.508101 15 C 3.439763 3.916287 2.949271 3.001837 3.676848 16 C 2.888395 4.273918 3.420268 2.659746 3.185827 17 C 2.331469 4.486031 3.253220 3.766253 4.410842 18 C 3.352677 3.960125 2.435170 4.176253 4.999311 19 H 4.442584 4.431076 3.700629 3.260032 3.758300 20 H 3.587763 5.024357 4.413450 2.612014 2.746300 21 O 2.565292 5.232003 4.075677 4.509807 5.055518 22 O 4.242602 4.350709 2.770884 5.174737 6.034902 23 O 2.684730 4.276567 2.647217 4.500573 5.312492 11 12 13 14 15 11 C 0.000000 12 H 1.099162 0.000000 13 H 2.176405 2.507205 0.000000 14 H 3.395391 4.290514 4.889794 0.000000 15 C 2.658139 3.190470 2.614693 3.687575 0.000000 16 C 3.010006 3.714101 3.699696 2.579183 1.411610 17 C 4.155156 5.005360 4.426036 2.950697 2.328624 18 C 3.766352 4.397063 2.946165 4.475974 1.486675 19 H 2.628538 2.764922 2.538283 4.407363 1.090982 20 H 3.281290 3.831079 4.445530 2.418911 2.256860 21 O 5.136162 6.035077 5.557444 3.099493 3.537653 22 O 4.526381 5.037567 3.122151 5.634460 2.501570 23 O 4.483493 5.298849 4.039132 4.096243 2.359343 16 17 18 19 20 16 C 0.000000 17 C 1.488542 0.000000 18 C 2.330077 2.276334 0.000000 19 H 2.248906 3.368239 2.254057 0.000000 20 H 1.091514 2.258657 3.371275 2.751988 0.000000 21 O 2.503168 1.220736 3.402927 4.557638 2.931536 22 O 3.537784 3.401915 1.220432 2.925103 4.556740 23 O 2.361517 1.408249 1.409031 3.363839 3.367024 21 22 23 21 O 0.000000 22 O 4.431172 0.000000 23 O 2.232073 2.232859 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.954666 0.817698 1.398323 2 6 0 1.376881 1.313612 0.056678 3 6 0 1.280344 -1.379856 0.211113 4 6 0 0.898144 -0.703030 1.482440 5 1 0 1.698670 1.198996 2.151508 6 1 0 -0.041843 1.261518 1.671770 7 1 0 1.618056 -1.052745 2.274525 8 1 0 -0.124360 -1.033112 1.809811 9 6 0 2.345516 0.586762 -0.661158 10 1 0 2.875544 1.060221 -1.499786 11 6 0 2.291676 -0.803433 -0.587179 12 1 0 2.796942 -1.410130 -1.351890 13 1 0 1.133178 -2.471978 0.194217 14 1 0 1.314659 2.407214 -0.071565 15 6 0 -0.311936 -0.732402 -1.118087 16 6 0 -0.267680 0.678196 -1.148080 17 6 0 -1.354124 1.161666 -0.252729 18 6 0 -1.445336 -1.112766 -0.234384 19 1 0 0.079962 -1.425067 -1.864325 20 1 0 0.172840 1.324990 -1.909002 21 8 0 -1.778149 2.260221 0.069100 22 8 0 -1.972051 -2.166681 0.083874 23 8 0 -2.016370 0.054137 0.311164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191879 0.8957537 0.6861412 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8403709787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.004647 -0.002087 -0.011924 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453764748364E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 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 -0.000965172 0.002054350 -0.000853689 2 6 -0.006150626 0.000112837 0.016758931 3 6 -0.011760638 -0.007572234 0.011982433 4 6 -0.000165641 -0.001389168 -0.000669787 5 1 0.000468982 -0.000371932 -0.000147543 6 1 0.000794926 0.000479904 0.002255945 7 1 0.000510877 0.000293010 -0.000035318 8 1 0.000084093 0.000069600 -0.000225367 9 6 0.007321527 0.000311916 -0.017348613 10 1 -0.000129986 -0.002913032 0.007239379 11 6 0.011135809 0.007533185 -0.014366156 12 1 -0.000129522 0.001047734 0.006419917 13 1 0.000039864 -0.000229502 -0.004404466 14 1 -0.000315135 0.000614180 -0.004170018 15 6 0.000921742 -0.000177568 0.007877570 16 6 0.001606601 -0.001614722 0.009442769 17 6 -0.001206003 -0.000972699 -0.005613729 18 6 -0.001089264 0.001105141 -0.002884768 19 1 -0.000563610 -0.000893645 -0.003787121 20 1 -0.001317599 0.002587394 -0.007702887 21 8 0.000206028 -0.000702635 0.000296865 22 8 0.000382593 0.000564071 0.001359643 23 8 0.000320152 0.000063817 -0.001423992 ------------------------------------------------------------------- Cartesian Forces: Max 0.017348613 RMS 0.005171793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013840619 RMS 0.001602313 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08706 0.00382 0.00426 0.00507 0.00900 Eigenvalues --- 0.01030 0.01464 0.01505 0.01595 0.01824 Eigenvalues --- 0.01955 0.02045 0.02218 0.02767 0.02782 Eigenvalues --- 0.02891 0.03057 0.03298 0.03414 0.03583 Eigenvalues --- 0.03839 0.03879 0.04109 0.04214 0.04377 Eigenvalues --- 0.04770 0.05017 0.05353 0.05547 0.06388 Eigenvalues --- 0.06991 0.07104 0.07738 0.08743 0.09558 Eigenvalues --- 0.10453 0.11177 0.14261 0.15138 0.19534 Eigenvalues --- 0.23122 0.23628 0.26093 0.26433 0.28624 Eigenvalues --- 0.30865 0.31573 0.31966 0.32249 0.32403 Eigenvalues --- 0.32578 0.33362 0.33832 0.34448 0.36434 Eigenvalues --- 0.37068 0.37253 0.38725 0.45622 0.47826 Eigenvalues --- 0.69944 1.18903 1.19893 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R8 R10 1 0.57291 0.46676 0.23872 0.19964 -0.19247 R5 R19 D91 A10 D75 1 -0.18918 -0.14364 0.12700 -0.12461 -0.11987 RFO step: Lambda0=1.659745585D-04 Lambda=-8.83487388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02352474 RMS(Int)= 0.00164414 Iteration 2 RMS(Cart)= 0.00121812 RMS(Int)= 0.00094329 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00094328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81830 -0.00063 0.00000 0.00390 0.00355 2.82185 R2 2.88013 -0.00173 0.00000 -0.00723 -0.00775 2.87238 R3 2.12644 0.00010 0.00000 0.00082 0.00082 2.12726 R4 2.12523 0.00033 0.00000 -0.00127 -0.00167 2.12357 R5 2.66032 -0.00940 0.00000 -0.03599 -0.03580 2.62453 R6 2.08409 0.00021 0.00000 0.00083 0.00083 2.08492 R7 4.03525 -0.00062 0.00000 -0.03708 -0.03784 3.99741 R8 4.35611 0.00260 0.00000 0.13949 0.14011 4.49623 R9 2.81591 -0.00006 0.00000 0.00697 0.00676 2.82267 R10 2.66735 -0.01384 0.00000 -0.07562 -0.07544 2.59190 R11 2.08271 -0.00009 0.00000 0.00324 0.00324 2.08594 R12 4.10611 -0.00187 0.00000 -0.04571 -0.04581 4.06030 R13 2.12791 0.00011 0.00000 -0.00003 -0.00003 2.12788 R14 2.12259 0.00021 0.00000 0.00011 0.00011 2.12270 R15 4.40584 0.00219 0.00000 0.06410 0.06412 4.46995 R16 2.07732 0.00076 0.00000 0.00007 0.00007 2.07738 R17 2.63277 0.00215 0.00000 0.02686 0.02725 2.66002 R18 2.07712 0.00050 0.00000 0.00108 0.00108 2.07819 R19 2.66756 -0.00108 0.00000 0.01379 0.01483 2.68239 R20 2.80941 0.00043 0.00000 0.00044 0.00062 2.81003 R21 2.06166 0.00027 0.00000 0.00212 0.00212 2.06378 R22 2.81294 0.00025 0.00000 0.00006 0.00080 2.81373 R23 2.06266 -0.00029 0.00000 0.00471 0.00518 2.06784 R24 2.30686 0.00064 0.00000 -0.00005 -0.00005 2.30681 R25 2.66121 0.00100 0.00000 0.00055 -0.00013 2.66107 R26 2.30628 0.00051 0.00000 0.00052 0.00052 2.30680 R27 2.66268 0.00116 0.00000 0.00153 0.00077 2.66345 A1 1.97353 -0.00059 0.00000 0.00013 -0.00005 1.97348 A2 1.87788 0.00033 0.00000 0.00005 0.00008 1.87796 A3 1.91597 0.00013 0.00000 0.00728 0.00742 1.92339 A4 1.90253 -0.00005 0.00000 0.00406 0.00425 1.90678 A5 1.92568 0.00048 0.00000 -0.00190 -0.00213 1.92356 A6 1.86439 -0.00030 0.00000 -0.01024 -0.01019 1.85420 A7 2.07353 0.00005 0.00000 0.01027 0.00998 2.08351 A8 2.00244 0.00018 0.00000 0.01429 0.01336 2.01581 A9 1.76254 0.00026 0.00000 -0.01625 -0.01583 1.74670 A10 2.24067 -0.00002 0.00000 -0.02655 -0.02761 2.21306 A11 2.08461 0.00079 0.00000 0.01150 0.01003 2.09464 A12 1.65950 -0.00134 0.00000 -0.02212 -0.02174 1.63776 A13 1.49786 -0.00106 0.00000 -0.01863 -0.01855 1.47930 A14 1.75790 -0.00084 0.00000 -0.03141 -0.03185 1.72605 A15 1.43687 -0.00052 0.00000 -0.02016 -0.01914 1.41774 A16 2.07237 0.00081 0.00000 0.02703 0.02677 2.09914 A17 2.01409 -0.00001 0.00000 -0.00133 -0.00309 2.01101 A18 1.77074 0.00004 0.00000 -0.02127 -0.02106 1.74968 A19 2.08481 0.00010 0.00000 0.01197 0.01057 2.09538 A20 1.62822 -0.00071 0.00000 -0.01193 -0.01167 1.61655 A21 1.75996 -0.00111 0.00000 -0.04194 -0.04181 1.71815 A22 1.97861 -0.00039 0.00000 -0.00079 -0.00089 1.97772 A23 1.90180 -0.00008 0.00000 0.00324 0.00313 1.90493 A24 1.92097 0.00036 0.00000 0.00177 0.00194 1.92291 A25 1.87035 0.00019 0.00000 0.00337 0.00356 1.87391 A26 1.92695 0.00010 0.00000 -0.00308 -0.00322 1.92374 A27 1.86055 -0.00018 0.00000 -0.00464 -0.00465 1.85589 A28 1.85577 -0.00010 0.00000 0.00516 0.00470 1.86047 A29 2.09253 0.00026 0.00000 0.01089 0.00728 2.09981 A30 2.05051 0.00060 0.00000 0.01032 0.00973 2.06025 A31 2.08164 0.00018 0.00000 0.02022 0.01694 2.09859 A32 2.05467 0.00113 0.00000 -0.00173 -0.00191 2.05277 A33 2.09143 -0.00009 0.00000 0.03340 0.03073 2.12216 A34 2.08986 -0.00010 0.00000 0.00229 -0.00104 2.08882 A35 1.86271 -0.00001 0.00000 0.00372 0.00339 1.86610 A36 1.68989 0.00070 0.00000 0.04189 0.04200 1.73189 A37 1.53680 0.00082 0.00000 0.04844 0.04911 1.58591 A38 1.86732 0.00036 0.00000 -0.00316 -0.00342 1.86390 A39 2.22516 -0.00078 0.00000 -0.02264 -0.02427 2.20089 A40 2.11531 -0.00022 0.00000 -0.01379 -0.01708 2.09823 A41 1.88548 -0.00068 0.00000 -0.00189 -0.00214 1.88334 A42 1.69724 0.00078 0.00000 0.04883 0.04894 1.74618 A43 1.86387 0.00059 0.00000 -0.00002 -0.00092 1.86295 A44 2.23904 -0.00117 0.00000 -0.03455 -0.03880 2.20023 A45 2.11931 -0.00015 0.00000 -0.01881 -0.02556 2.09375 A46 1.67056 -0.00090 0.00000 -0.04997 -0.04943 1.62113 A47 1.51011 0.00091 0.00000 0.03482 0.03439 1.54450 A48 1.53864 -0.00009 0.00000 0.01019 0.01027 1.54890 A49 2.35235 -0.00001 0.00000 0.00032 0.00007 2.35242 A50 1.90567 -0.00047 0.00000 -0.00004 0.00070 1.90637 A51 2.02509 0.00048 0.00000 -0.00021 -0.00071 2.02438 A52 2.35318 0.00006 0.00000 -0.00010 -0.00042 2.35276 A53 1.90416 -0.00045 0.00000 0.00178 0.00238 1.90655 A54 2.02561 0.00039 0.00000 -0.00148 -0.00180 2.02380 A55 1.88147 -0.00004 0.00000 0.00197 0.00167 1.88314 D1 -0.63222 0.00180 0.00000 0.03842 0.03822 -0.59400 D2 3.02331 -0.00038 0.00000 -0.03446 -0.03496 2.98835 D3 1.14987 0.00039 0.00000 0.00566 0.00593 1.15580 D4 1.27427 0.00020 0.00000 -0.00244 -0.00306 1.27121 D5 1.46967 0.00159 0.00000 0.04361 0.04356 1.51324 D6 -1.15799 -0.00059 0.00000 -0.02927 -0.02961 -1.18760 D7 -3.03142 0.00018 0.00000 0.01085 0.01127 -3.02015 D8 -2.90703 0.00000 0.00000 0.00276 0.00228 -2.90475 D9 -2.79085 0.00149 0.00000 0.03533 0.03543 -2.75542 D10 0.86468 -0.00069 0.00000 -0.03755 -0.03775 0.82692 D11 -1.00876 0.00008 0.00000 0.00257 0.00313 -1.00562 D12 -0.88436 -0.00010 0.00000 -0.00552 -0.00586 -0.89022 D13 0.00367 0.00015 0.00000 0.00459 0.00444 0.00811 D14 2.08470 0.00009 0.00000 0.01057 0.01053 2.09522 D15 -2.16412 0.00003 0.00000 0.00786 0.00783 -2.15629 D16 -2.08412 0.00015 0.00000 0.00165 0.00145 -2.08267 D17 -0.00309 0.00009 0.00000 0.00763 0.00753 0.00445 D18 2.03128 0.00003 0.00000 0.00492 0.00483 2.03612 D19 2.15695 0.00026 0.00000 0.01276 0.01250 2.16945 D20 -2.04521 0.00020 0.00000 0.01874 0.01858 -2.02662 D21 -0.01084 0.00014 0.00000 0.01603 0.01589 0.00505 D22 0.74455 -0.00018 0.00000 0.00060 0.00025 0.74479 D23 -1.44182 0.00014 0.00000 -0.00338 -0.00346 -1.44528 D24 2.77573 0.00011 0.00000 -0.00122 -0.00149 2.77424 D25 -2.84219 0.00194 0.00000 0.09087 0.09036 -2.75183 D26 0.66257 -0.00123 0.00000 -0.03694 -0.03722 0.62535 D27 -0.23895 0.00403 0.00000 0.16802 0.16787 -0.07108 D28 -3.01737 0.00086 0.00000 0.04021 0.04028 -2.97709 D29 1.59967 0.00242 0.00000 0.12049 0.11953 1.71920 D30 -1.17876 -0.00075 0.00000 -0.00733 -0.00806 -1.18681 D31 1.13562 0.00266 0.00000 0.13144 0.13221 1.26783 D32 -1.64280 -0.00051 0.00000 0.00362 0.00462 -1.63818 D33 -1.10500 -0.00057 0.00000 -0.00163 -0.00159 -1.10659 D34 0.82085 0.00020 0.00000 0.01712 0.01662 0.83747 D35 1.00100 -0.00084 0.00000 -0.00063 -0.00013 1.00087 D36 2.92685 -0.00007 0.00000 0.01811 0.01808 2.94493 D37 3.11753 -0.00057 0.00000 -0.00163 -0.00143 3.11610 D38 -1.23980 0.00020 0.00000 0.01711 0.01678 -1.22302 D39 0.61819 -0.00125 0.00000 -0.03252 -0.03273 0.58545 D40 -1.48079 -0.00104 0.00000 -0.03838 -0.03853 -1.51933 D41 2.78272 -0.00098 0.00000 -0.03315 -0.03332 2.74940 D42 -3.01600 0.00061 0.00000 0.04737 0.04703 -2.96897 D43 1.16820 0.00081 0.00000 0.04151 0.04124 1.20944 D44 -0.85147 0.00087 0.00000 0.04674 0.04645 -0.80502 D45 -1.13147 -0.00067 0.00000 -0.01405 -0.01392 -1.14539 D46 3.05273 -0.00047 0.00000 -0.01991 -0.01971 3.03302 D47 1.03306 -0.00041 0.00000 -0.01468 -0.01450 1.01856 D48 -0.64186 0.00098 0.00000 0.03440 0.03447 -0.60739 D49 2.82571 -0.00216 0.00000 -0.07938 -0.08012 2.74559 D50 3.01251 -0.00093 0.00000 -0.04524 -0.04559 2.96692 D51 0.19689 -0.00407 0.00000 -0.15901 -0.16018 0.03671 D52 1.19031 0.00077 0.00000 0.00837 0.00822 1.19853 D53 -1.62531 -0.00237 0.00000 -0.10541 -0.10637 -1.73168 D54 1.02794 0.00065 0.00000 0.01589 0.01593 1.04387 D55 -0.89322 0.00001 0.00000 0.00316 0.00296 -0.89026 D56 -3.00844 0.00011 0.00000 0.00991 0.00936 -2.99908 D57 -1.06997 -0.00001 0.00000 -0.00501 -0.00509 -1.07506 D58 -2.99113 -0.00064 0.00000 -0.01775 -0.01806 -3.00919 D59 1.17683 -0.00054 0.00000 -0.01100 -0.01166 1.16518 D60 3.10440 0.00027 0.00000 -0.00673 -0.00652 3.09788 D61 1.18324 -0.00036 0.00000 -0.01946 -0.01950 1.16375 D62 -0.93198 -0.00026 0.00000 -0.01271 -0.01309 -0.94507 D63 -0.10974 0.00007 0.00000 0.00707 0.00645 -0.10329 D64 -2.46032 0.00002 0.00000 0.00462 0.00488 -2.45544 D65 1.79444 -0.00041 0.00000 0.00797 0.00800 1.80243 D66 -0.01084 0.00006 0.00000 -0.00102 -0.00079 -0.01163 D67 2.80508 0.00320 0.00000 0.11867 0.11769 2.92277 D68 -2.79161 -0.00310 0.00000 -0.12602 -0.12620 -2.91781 D69 0.02431 0.00004 0.00000 -0.00633 -0.00772 0.01659 D70 0.04081 -0.00020 0.00000 -0.00709 -0.00732 0.03349 D71 -1.76900 -0.00105 0.00000 -0.06111 -0.06114 -1.83014 D72 1.74320 0.00102 0.00000 0.09689 0.09546 1.83866 D73 1.83499 0.00071 0.00000 0.03970 0.03950 1.87450 D74 0.02518 -0.00014 0.00000 -0.01432 -0.01432 0.01086 D75 -2.74580 0.00193 0.00000 0.14368 0.14229 -2.60352 D76 -1.71685 -0.00093 0.00000 -0.06484 -0.06425 -1.78110 D77 2.75652 -0.00178 0.00000 -0.11886 -0.11807 2.63845 D78 -0.01446 0.00029 0.00000 0.03914 0.03853 0.02407 D79 -1.30595 0.00044 0.00000 0.04262 0.04270 -1.26325 D80 1.86049 0.00036 0.00000 0.03188 0.03187 1.89236 D81 3.05993 0.00011 0.00000 0.02397 0.02413 3.08406 D82 -0.05682 0.00003 0.00000 0.01322 0.01330 -0.04352 D83 0.29730 0.00180 0.00000 0.12328 0.12286 0.42016 D84 -2.81945 0.00171 0.00000 0.11253 0.11203 -2.70741 D85 -0.35800 0.00007 0.00000 -0.01176 -0.01163 -0.36963 D86 1.22625 0.00046 0.00000 -0.01217 -0.01218 1.21407 D87 -1.92942 0.00052 0.00000 -0.00520 -0.00537 -1.93478 D88 1.58563 -0.00022 0.00000 0.00446 0.00466 1.59029 D89 -3.11330 0.00016 0.00000 0.00405 0.00411 -3.10919 D90 0.01422 0.00023 0.00000 0.01101 0.01092 0.02514 D91 -1.89562 -0.00240 0.00000 -0.14479 -0.14436 -2.03997 D92 -0.31136 -0.00202 0.00000 -0.14520 -0.14491 -0.45627 D93 2.81616 -0.00195 0.00000 -0.13824 -0.13809 2.67806 D94 -1.71503 0.00078 0.00000 0.04660 0.04614 -1.66889 D95 -0.04978 -0.00021 0.00000 -0.00278 -0.00264 -0.05242 D96 3.08069 -0.00016 0.00000 0.00273 0.00275 3.08344 D97 0.06555 0.00011 0.00000 -0.00607 -0.00625 0.05931 D98 -3.05642 0.00004 0.00000 -0.01456 -0.01480 -3.07122 Item Value Threshold Converged? Maximum Force 0.013841 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.120756 0.001800 NO RMS Displacement 0.023561 0.001200 NO Predicted change in Energy=-6.005644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631870 0.853175 -0.171384 2 6 0 0.369218 0.248174 -0.690516 3 6 0 0.237081 2.930573 -0.450110 4 6 0 1.558369 2.365883 -0.042144 5 1 0 1.833706 0.403584 0.840705 6 1 0 2.499019 0.560922 -0.823640 7 1 0 1.729224 2.653388 1.033071 8 1 0 2.384708 2.845753 -0.632620 9 6 0 -0.850176 0.818672 -0.349212 10 1 0 -1.773122 0.223128 -0.393594 11 6 0 -0.915586 2.219890 -0.232142 12 1 0 -1.895072 2.715957 -0.169384 13 1 0 0.201014 4.030721 -0.532716 14 1 0 0.425302 -0.824348 -0.943120 15 6 0 0.249635 2.457098 -2.545876 16 6 0 0.355000 1.045378 -2.649832 17 6 0 1.755004 0.748961 -3.061092 18 6 0 1.579441 3.015044 -2.908493 19 1 0 -0.655457 3.048037 -2.701722 20 1 0 -0.451577 0.357445 -2.921083 21 8 0 2.378148 -0.268320 -3.319870 22 8 0 2.034236 4.140643 -3.036193 23 8 0 2.472956 1.955835 -3.165817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493256 0.000000 3 C 2.517679 2.696390 0.000000 4 C 1.519998 2.513794 1.493691 0.000000 5 H 1.125698 2.124504 3.255932 2.169298 0.000000 6 H 1.123743 2.156754 3.297140 2.180239 1.799289 7 H 2.168170 3.256598 2.122063 1.126027 2.260430 8 H 2.179420 3.288308 2.157036 1.123287 2.904906 9 C 2.488647 1.388841 2.377485 2.879105 2.965034 10 H 3.469914 2.162963 3.372590 3.976650 3.816447 11 C 2.891563 2.397602 1.371577 2.485532 3.465340 12 H 3.988644 3.389475 2.161237 3.473471 4.502348 13 H 3.503528 3.789572 1.103834 2.203352 4.208099 14 H 2.205780 1.103294 3.791823 3.503309 2.583302 15 C 3.181407 2.887214 2.148620 2.826620 4.265575 16 C 2.794645 2.115338 2.899420 3.160992 3.844778 17 C 2.894207 2.791205 3.725688 3.430328 3.917844 18 C 3.488293 3.746949 2.802268 2.939015 4.576119 19 H 4.056093 3.596407 2.424908 3.526998 5.073249 20 H 3.485303 2.379300 3.633310 4.044997 4.401783 21 O 3.424565 3.349040 4.801313 4.284221 4.249501 22 O 4.379095 4.840021 3.373701 3.512912 5.388522 23 O 3.299986 3.670005 3.650248 3.280540 4.344001 6 7 8 9 10 6 H 0.000000 7 H 2.901444 0.000000 8 H 2.295650 1.800331 0.000000 9 C 3.392437 3.454012 3.828035 0.000000 10 H 4.306998 4.495327 4.921670 1.099304 0.000000 11 C 3.842080 2.963732 3.382903 1.407621 2.179103 12 H 4.937638 3.819076 4.306733 2.173439 2.505860 13 H 4.171926 2.585374 2.486493 3.384662 4.291192 14 H 2.496709 4.207160 4.171969 2.163119 2.496448 15 C 3.409004 3.877702 2.893119 2.952856 3.703307 16 C 2.857707 4.247112 3.380859 2.607048 3.208677 17 C 2.365398 4.515494 3.269639 3.761133 4.454180 18 C 3.348873 3.960954 2.420064 4.156562 5.035790 19 H 4.434372 4.448723 3.683029 3.246889 3.815330 20 H 3.625836 5.065825 4.412851 2.643129 2.855297 21 O 2.633138 5.282573 4.113248 4.519783 5.102710 22 O 4.233889 4.343256 2.752587 5.155114 6.068462 23 O 2.726215 4.320923 2.686415 4.502179 5.358794 11 12 13 14 15 11 C 0.000000 12 H 1.099733 0.000000 13 H 2.148546 2.500838 0.000000 14 H 3.401596 4.303087 4.877544 0.000000 15 C 2.601417 3.211618 2.555673 3.656169 0.000000 16 C 2.973061 3.742497 3.663081 2.532526 1.419458 17 C 4.159164 5.055107 4.424649 2.954525 2.334377 18 C 3.744367 4.434457 2.928476 4.464937 1.487003 19 H 2.617694 2.838954 2.530573 4.388176 1.092103 20 H 3.303697 3.901039 4.429800 2.465337 2.245222 21 O 5.154992 6.090310 5.566856 3.125975 3.543661 22 O 4.500383 5.068312 3.104865 5.623234 2.501907 23 O 4.489810 5.351268 4.049703 4.106421 2.361938 16 17 18 19 20 16 C 0.000000 17 C 1.488962 0.000000 18 C 2.333612 2.277991 0.000000 19 H 2.243738 3.350406 2.244685 0.000000 20 H 1.094256 2.245415 3.344851 2.707207 0.000000 21 O 2.503573 1.220710 3.404063 4.536859 2.925398 22 O 3.542566 3.403248 1.220704 2.922346 4.528256 23 O 2.362395 1.408178 1.409436 3.345932 3.341802 21 22 23 21 O 0.000000 22 O 4.431444 0.000000 23 O 2.231498 2.232188 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959622 0.812891 1.408699 2 6 0 1.373576 1.338899 0.073869 3 6 0 1.337423 -1.354941 0.185394 4 6 0 0.933605 -0.705704 1.468568 5 1 0 1.692095 1.201835 2.169883 6 1 0 -0.043473 1.230008 1.696121 7 1 0 1.650626 -1.056301 2.262861 8 1 0 -0.084115 -1.063697 1.781393 9 6 0 2.309520 0.637004 -0.674617 10 1 0 2.895150 1.148680 -1.451594 11 6 0 2.281723 -0.769229 -0.618634 12 1 0 2.861673 -1.354764 -1.346796 13 1 0 1.168123 -2.444591 0.135890 14 1 0 1.262066 2.427997 -0.062840 15 6 0 -0.277097 -0.726779 -1.085553 16 6 0 -0.261645 0.692499 -1.102088 17 6 0 -1.392479 1.143693 -0.244972 18 6 0 -1.424739 -1.134034 -0.232183 19 1 0 0.074216 -1.383479 -1.884309 20 1 0 0.085004 1.323382 -1.926234 21 8 0 -1.854884 2.229444 0.067215 22 8 0 -1.926737 -2.201393 0.082239 23 8 0 -2.043181 0.017590 0.294886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239619 0.8922456 0.6820291 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7313339786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.004057 -0.001569 -0.009874 Ang= -1.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491194536475E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 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 -0.000313661 -0.001347566 0.000541025 2 6 0.010641804 -0.003708014 -0.000819439 3 6 0.024643713 0.017613154 -0.004380457 4 6 -0.000604559 0.001213049 0.000731149 5 1 -0.000176118 -0.000114517 0.000033857 6 1 0.000367552 0.000028280 0.000535412 7 1 -0.000063215 0.000222974 -0.000091614 8 1 0.000118876 0.000050400 -0.000316531 9 6 -0.012465507 0.014986478 -0.000163181 10 1 -0.000550215 0.000142184 0.002808499 11 6 -0.023586250 -0.029662313 0.001794191 12 1 -0.000062060 0.000236224 0.001874956 13 1 0.000858690 0.000540203 -0.000866384 14 1 0.000486167 0.000018279 -0.000790241 15 6 0.002059305 -0.002678560 0.001555340 16 6 -0.000676445 0.000944202 0.002395672 17 6 0.000079283 -0.000369689 -0.001405112 18 6 -0.000035128 0.000871471 -0.000532599 19 1 -0.000427009 -0.000492831 -0.000880418 20 1 -0.000087264 0.001551448 -0.001694045 21 8 -0.000081342 -0.000416804 0.000244290 22 8 0.000074661 0.000133861 0.000843033 23 8 -0.000201276 0.000238088 -0.001417404 ------------------------------------------------------------------- Cartesian Forces: Max 0.029662313 RMS 0.006524300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028565329 RMS 0.002616118 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09117 0.00249 0.00393 0.00499 0.00596 Eigenvalues --- 0.01026 0.01314 0.01499 0.01594 0.01837 Eigenvalues --- 0.01944 0.02126 0.02160 0.02720 0.02792 Eigenvalues --- 0.02907 0.03028 0.03246 0.03354 0.03565 Eigenvalues --- 0.03790 0.03870 0.03993 0.04137 0.04234 Eigenvalues --- 0.04507 0.04892 0.05308 0.05370 0.06249 Eigenvalues --- 0.06701 0.07104 0.07703 0.08710 0.09522 Eigenvalues --- 0.10419 0.11104 0.14177 0.15088 0.20000 Eigenvalues --- 0.23340 0.24582 0.26021 0.26774 0.28538 Eigenvalues --- 0.30617 0.31573 0.31971 0.32242 0.32387 Eigenvalues --- 0.32562 0.33374 0.33819 0.34475 0.36424 Eigenvalues --- 0.37073 0.37233 0.38720 0.45976 0.47825 Eigenvalues --- 0.69892 1.18900 1.19889 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 0.56129 0.45764 0.23974 -0.19588 -0.18590 D91 D75 R8 R19 D92 1 0.16444 -0.15405 0.15290 -0.14589 0.14022 RFO step: Lambda0=1.461415999D-03 Lambda=-7.62217084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.04158337 RMS(Int)= 0.00116002 Iteration 2 RMS(Cart)= 0.00108784 RMS(Int)= 0.00054285 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00054285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82185 0.00112 0.00000 -0.00186 -0.00127 2.82058 R2 2.87238 0.00197 0.00000 0.00841 0.00835 2.88073 R3 2.12726 0.00004 0.00000 0.00185 0.00185 2.12911 R4 2.12357 0.00039 0.00000 -0.00150 -0.00134 2.12222 R5 2.62453 0.01298 0.00000 -0.00088 -0.00093 2.62360 R6 2.08492 0.00019 0.00000 -0.00258 -0.00258 2.08234 R7 3.99741 0.00085 0.00000 0.13001 0.12996 4.12737 R8 4.49623 0.00041 0.00000 0.13026 0.13074 4.62697 R9 2.82267 -0.00093 0.00000 -0.01921 -0.01953 2.80314 R10 2.59190 0.02857 0.00000 0.10127 0.10127 2.69317 R11 2.08594 0.00058 0.00000 -0.00734 -0.00734 2.07861 R12 4.06030 -0.00016 0.00000 0.12316 0.12293 4.18324 R13 2.12788 -0.00004 0.00000 0.00097 0.00097 2.12885 R14 2.12270 0.00028 0.00000 0.00141 0.00141 2.12412 R15 4.46995 0.00027 0.00000 0.04372 0.04355 4.51350 R16 2.07738 0.00027 0.00000 -0.00122 -0.00122 2.07616 R17 2.66002 -0.01334 0.00000 -0.05216 -0.05222 2.60780 R18 2.07819 0.00027 0.00000 -0.00163 -0.00163 2.07656 R19 2.68239 -0.00085 0.00000 -0.01916 -0.01895 2.66344 R20 2.81003 0.00017 0.00000 0.00066 0.00059 2.81062 R21 2.06378 0.00021 0.00000 0.00106 0.00106 2.06484 R22 2.81373 0.00043 0.00000 -0.00166 -0.00176 2.81197 R23 2.06784 -0.00004 0.00000 -0.00227 -0.00255 2.06529 R24 2.30681 0.00025 0.00000 -0.00060 -0.00060 2.30621 R25 2.66107 0.00040 0.00000 0.00338 0.00335 2.66443 R26 2.30680 0.00006 0.00000 -0.00033 -0.00033 2.30647 R27 2.66345 -0.00005 0.00000 0.00120 0.00106 2.66451 A1 1.97348 0.00083 0.00000 0.01465 0.01496 1.98843 A2 1.87796 -0.00061 0.00000 -0.00748 -0.00735 1.87062 A3 1.92339 0.00016 0.00000 0.00979 0.00964 1.93304 A4 1.90678 0.00042 0.00000 -0.00324 -0.00344 1.90334 A5 1.92356 -0.00086 0.00000 -0.00940 -0.00961 1.91395 A6 1.85420 0.00003 0.00000 -0.00567 -0.00569 1.84851 A7 2.08351 0.00172 0.00000 0.00795 0.00761 2.09112 A8 2.01581 -0.00036 0.00000 0.00894 0.00757 2.02337 A9 1.74670 -0.00085 0.00000 -0.04636 -0.04623 1.70048 A10 2.21306 -0.00084 0.00000 -0.05812 -0.05791 2.15515 A11 2.09464 -0.00145 0.00000 0.00976 0.00931 2.10395 A12 1.63776 0.00105 0.00000 0.01879 0.01893 1.65669 A13 1.47930 -0.00006 0.00000 0.00846 0.00876 1.48806 A14 1.72605 -0.00002 0.00000 -0.03347 -0.03331 1.69274 A15 1.41774 0.00040 0.00000 -0.00737 -0.00763 1.41011 A16 2.09914 -0.00128 0.00000 -0.02716 -0.02671 2.07243 A17 2.01101 0.00016 0.00000 0.02887 0.02789 2.03889 A18 1.74968 0.00033 0.00000 -0.04436 -0.04446 1.70522 A19 2.09538 0.00118 0.00000 0.01660 0.01631 2.11169 A20 1.61655 -0.00072 0.00000 0.02545 0.02454 1.64109 A21 1.71815 0.00027 0.00000 -0.02727 -0.02662 1.69153 A22 1.97772 -0.00045 0.00000 0.00530 0.00510 1.98282 A23 1.90493 0.00032 0.00000 0.00051 0.00101 1.90595 A24 1.92291 0.00008 0.00000 -0.00592 -0.00632 1.91659 A25 1.87391 0.00021 0.00000 -0.00248 -0.00272 1.87119 A26 1.92374 -0.00009 0.00000 0.00491 0.00529 1.92902 A27 1.85589 -0.00004 0.00000 -0.00276 -0.00279 1.85310 A28 1.86047 0.00028 0.00000 0.02633 0.02640 1.88687 A29 2.09981 0.00134 0.00000 0.01797 0.01580 2.11561 A30 2.06025 -0.00004 0.00000 0.00097 -0.00008 2.06017 A31 2.09859 -0.00109 0.00000 0.00476 0.00225 2.10084 A32 2.05277 -0.00123 0.00000 0.02429 0.02436 2.07712 A33 2.12216 0.00066 0.00000 -0.05558 -0.05722 2.06493 A34 2.08882 0.00059 0.00000 0.04516 0.04424 2.13306 A35 1.86610 0.00072 0.00000 -0.00988 -0.01016 1.85594 A36 1.73189 -0.00078 0.00000 0.02769 0.02773 1.75962 A37 1.58591 0.00023 0.00000 -0.01452 -0.01460 1.57130 A38 1.86390 0.00072 0.00000 0.00634 0.00634 1.87024 A39 2.20089 -0.00063 0.00000 -0.00410 -0.00418 2.19671 A40 2.09823 -0.00024 0.00000 -0.00220 -0.00205 2.09618 A41 1.88334 0.00021 0.00000 0.00919 0.00939 1.89273 A42 1.74618 0.00069 0.00000 0.02145 0.02115 1.76734 A43 1.86295 -0.00046 0.00000 0.00184 0.00148 1.86443 A44 2.20023 -0.00022 0.00000 -0.01878 -0.01930 2.18093 A45 2.09375 0.00036 0.00000 -0.00328 -0.00320 2.09055 A46 1.62113 -0.00048 0.00000 -0.03021 -0.03068 1.59045 A47 1.54450 0.00034 0.00000 0.01115 0.01134 1.55584 A48 1.54890 0.00021 0.00000 0.01575 0.01611 1.56501 A49 2.35242 -0.00035 0.00000 0.00015 0.00013 2.35255 A50 1.90637 0.00021 0.00000 -0.00102 -0.00092 1.90545 A51 2.02438 0.00014 0.00000 0.00091 0.00081 2.02519 A52 2.35276 -0.00008 0.00000 0.00184 0.00191 2.35467 A53 1.90655 -0.00028 0.00000 -0.00377 -0.00407 1.90247 A54 2.02380 0.00036 0.00000 0.00214 0.00222 2.02602 A55 1.88314 -0.00017 0.00000 -0.00091 -0.00121 1.88192 D1 -0.59400 -0.00151 0.00000 0.01502 0.01497 -0.57903 D2 2.98835 -0.00090 0.00000 -0.04938 -0.04929 2.93906 D3 1.15580 -0.00030 0.00000 0.01146 0.01130 1.16710 D4 1.27121 -0.00065 0.00000 -0.01216 -0.01145 1.25975 D5 1.51324 -0.00089 0.00000 0.01497 0.01488 1.52812 D6 -1.18760 -0.00028 0.00000 -0.04943 -0.04937 -1.23698 D7 -3.02015 0.00032 0.00000 0.01141 0.01121 -3.00894 D8 -2.90475 -0.00003 0.00000 -0.01221 -0.01154 -2.91629 D9 -2.75542 -0.00111 0.00000 0.00920 0.00904 -2.74638 D10 0.82692 -0.00050 0.00000 -0.05520 -0.05521 0.77171 D11 -1.00562 0.00010 0.00000 0.00564 0.00537 -1.00025 D12 -0.89022 -0.00025 0.00000 -0.01797 -0.01738 -0.90760 D13 0.00811 -0.00038 0.00000 0.00229 0.00265 0.01076 D14 2.09522 -0.00018 0.00000 0.00292 0.00320 2.09843 D15 -2.15629 0.00000 0.00000 -0.00350 -0.00316 -2.15945 D16 -2.08267 -0.00044 0.00000 0.00451 0.00468 -2.07799 D17 0.00445 -0.00024 0.00000 0.00514 0.00523 0.00968 D18 2.03612 -0.00005 0.00000 -0.00128 -0.00113 2.03498 D19 2.16945 -0.00022 0.00000 0.01864 0.01891 2.18835 D20 -2.02662 -0.00002 0.00000 0.01927 0.01946 -2.00717 D21 0.00505 0.00016 0.00000 0.01285 0.01309 0.01814 D22 0.74479 0.00037 0.00000 0.01797 0.01808 0.76287 D23 -1.44528 -0.00020 0.00000 -0.00111 -0.00115 -1.44643 D24 2.77424 -0.00025 0.00000 0.01096 0.01110 2.78534 D25 -2.75183 0.00096 0.00000 0.07438 0.07517 -2.67666 D26 0.62535 0.00014 0.00000 -0.03811 -0.03790 0.58744 D27 -0.07108 0.00064 0.00000 0.14148 0.14196 0.07088 D28 -2.97709 -0.00018 0.00000 0.02899 0.02888 -2.94821 D29 1.71920 0.00096 0.00000 0.11560 0.11627 1.83547 D30 -1.18681 0.00015 0.00000 0.00310 0.00320 -1.18362 D31 1.26783 0.00141 0.00000 0.13576 0.13626 1.40409 D32 -1.63818 0.00059 0.00000 0.02327 0.02318 -1.61499 D33 -1.10659 0.00021 0.00000 0.01220 0.01322 -1.09337 D34 0.83747 0.00006 0.00000 0.02606 0.02706 0.86453 D35 1.00087 0.00209 0.00000 0.01652 0.01693 1.01780 D36 2.94493 0.00194 0.00000 0.03039 0.03077 2.97570 D37 3.11610 0.00083 0.00000 0.02495 0.02462 3.14073 D38 -1.22302 0.00068 0.00000 0.03882 0.03846 -1.18457 D39 0.58545 -0.00033 0.00000 -0.03709 -0.03651 0.54894 D40 -1.51933 -0.00060 0.00000 -0.03930 -0.03906 -1.55839 D41 2.74940 -0.00062 0.00000 -0.03720 -0.03698 2.71242 D42 -2.96897 0.00014 0.00000 0.01372 0.01466 -2.95430 D43 1.20944 -0.00013 0.00000 0.01150 0.01212 1.22156 D44 -0.80502 -0.00015 0.00000 0.01360 0.01420 -0.79082 D45 -1.14539 0.00067 0.00000 -0.03233 -0.03210 -1.17749 D46 3.03302 0.00040 0.00000 -0.03454 -0.03465 2.99837 D47 1.01856 0.00038 0.00000 -0.03244 -0.03256 0.98600 D48 -0.60739 -0.00051 0.00000 0.01403 0.01373 -0.59366 D49 2.74559 -0.00073 0.00000 -0.06627 -0.06456 2.68102 D50 2.96692 -0.00073 0.00000 -0.04139 -0.04177 2.92515 D51 0.03671 -0.00095 0.00000 -0.12170 -0.12006 -0.08335 D52 1.19853 -0.00080 0.00000 -0.02752 -0.02835 1.17018 D53 -1.73168 -0.00103 0.00000 -0.10783 -0.10664 -1.83832 D54 1.04387 -0.00035 0.00000 0.03180 0.03130 1.07518 D55 -0.89026 -0.00103 0.00000 0.01706 0.01673 -0.87353 D56 -2.99908 -0.00074 0.00000 0.01901 0.01873 -2.98035 D57 -1.07506 0.00109 0.00000 0.06093 0.06050 -1.01456 D58 -3.00919 0.00040 0.00000 0.04619 0.04592 -2.96327 D59 1.16518 0.00069 0.00000 0.04814 0.04792 1.21310 D60 3.09788 -0.00001 0.00000 0.04277 0.04311 3.14099 D61 1.16375 -0.00070 0.00000 0.02803 0.02853 1.19228 D62 -0.94507 -0.00041 0.00000 0.02997 0.03054 -0.91454 D63 -0.10329 -0.00006 0.00000 0.02526 0.02537 -0.07792 D64 -2.45544 0.00028 0.00000 0.02500 0.02509 -2.43036 D65 1.80243 0.00016 0.00000 0.02514 0.02505 1.82748 D66 -0.01163 0.00060 0.00000 0.02285 0.02238 0.01075 D67 2.92277 0.00083 0.00000 0.08893 0.09104 3.01381 D68 -2.91781 -0.00055 0.00000 -0.09141 -0.09161 -3.00942 D69 0.01659 -0.00032 0.00000 -0.02534 -0.02294 -0.00635 D70 0.03349 0.00082 0.00000 -0.01735 -0.01747 0.01602 D71 -1.83014 0.00015 0.00000 -0.04613 -0.04604 -1.87619 D72 1.83866 0.00065 0.00000 -0.00773 -0.00809 1.83057 D73 1.87450 0.00052 0.00000 0.01222 0.01200 1.88649 D74 0.01086 -0.00015 0.00000 -0.01656 -0.01658 -0.00572 D75 -2.60352 0.00035 0.00000 0.02184 0.02137 -2.58214 D76 -1.78110 0.00022 0.00000 0.01221 0.01214 -1.76896 D77 2.63845 -0.00045 0.00000 -0.01657 -0.01643 2.62202 D78 0.02407 0.00005 0.00000 0.02182 0.02152 0.04559 D79 -1.26325 0.00075 0.00000 0.05789 0.05798 -1.20527 D80 1.89236 0.00087 0.00000 0.03750 0.03747 1.92983 D81 3.08406 0.00006 0.00000 0.05610 0.05617 3.14022 D82 -0.04352 0.00018 0.00000 0.03571 0.03566 -0.00786 D83 0.42016 0.00050 0.00000 0.05700 0.05698 0.47714 D84 -2.70741 0.00062 0.00000 0.03661 0.03647 -2.67094 D85 -0.36963 -0.00022 0.00000 -0.02065 -0.02062 -0.39025 D86 1.21407 -0.00024 0.00000 -0.03493 -0.03510 1.17897 D87 -1.93478 -0.00029 0.00000 -0.02677 -0.02698 -1.96176 D88 1.59029 0.00014 0.00000 -0.00152 -0.00124 1.58905 D89 -3.10919 0.00012 0.00000 -0.01579 -0.01572 -3.12491 D90 0.02514 0.00007 0.00000 -0.00763 -0.00760 0.01754 D91 -2.03997 -0.00051 0.00000 -0.04284 -0.04277 -2.08274 D92 -0.45627 -0.00052 0.00000 -0.05712 -0.05725 -0.51352 D93 2.67806 -0.00057 0.00000 -0.04896 -0.04913 2.62893 D94 -1.66889 0.00048 0.00000 0.05658 0.05686 -1.61203 D95 -0.05242 0.00004 0.00000 0.03007 0.02998 -0.02245 D96 3.08344 0.00000 0.00000 0.03651 0.03639 3.11983 D97 0.05931 -0.00016 0.00000 -0.04073 -0.04048 0.01883 D98 -3.07122 -0.00006 0.00000 -0.05683 -0.05666 -3.12788 Item Value Threshold Converged? Maximum Force 0.028565 0.000450 NO RMS Force 0.002616 0.000300 NO Maximum Displacement 0.226622 0.001800 NO RMS Displacement 0.041650 0.001200 NO Predicted change in Energy=-4.032512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.606379 0.864150 -0.169019 2 6 0 0.345219 0.234252 -0.659446 3 6 0 0.213586 2.944898 -0.425753 4 6 0 1.532605 2.381873 -0.046884 5 1 0 1.825981 0.423836 0.844537 6 1 0 2.473872 0.579423 -0.822922 7 1 0 1.726358 2.677376 1.022802 8 1 0 2.351792 2.853316 -0.655264 9 6 0 -0.880936 0.792081 -0.323473 10 1 0 -1.791188 0.178827 -0.274379 11 6 0 -0.956344 2.164111 -0.196109 12 1 0 -1.911526 2.687209 -0.049461 13 1 0 0.152943 4.037884 -0.533453 14 1 0 0.417402 -0.826435 -0.949237 15 6 0 0.296996 2.468352 -2.585914 16 6 0 0.381680 1.064567 -2.679244 17 6 0 1.772495 0.744039 -3.100120 18 6 0 1.634742 3.013137 -2.940534 19 1 0 -0.600917 3.068022 -2.753446 20 1 0 -0.439604 0.405781 -2.972391 21 8 0 2.381704 -0.285151 -3.343011 22 8 0 2.115122 4.132079 -3.023607 23 8 0 2.504583 1.941966 -3.230456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492586 0.000000 3 C 2.517001 2.723884 0.000000 4 C 1.524415 2.529307 1.483358 0.000000 5 H 1.126675 2.119094 3.251032 2.171315 0.000000 6 H 1.123033 2.162644 3.295772 2.176475 1.795658 7 H 2.173159 3.272057 2.111482 1.126539 2.262774 8 H 2.179187 3.299371 2.152438 1.124033 2.903145 9 C 2.493148 1.388348 2.417242 2.903295 2.971069 10 H 3.467597 2.171540 3.419530 3.994092 3.794195 11 C 2.873704 2.373415 1.425167 2.502909 3.442794 12 H 3.964025 3.388507 2.173500 3.457641 4.459938 13 H 3.509682 3.810572 1.099952 2.209658 4.214173 14 H 2.209182 1.101929 3.812943 3.514422 2.600942 15 C 3.182661 2.950391 2.213674 2.825046 4.276194 16 C 2.800229 2.184110 2.939749 3.160577 3.861809 17 C 2.938261 2.872958 3.798186 3.473082 3.957993 18 C 3.507171 3.819480 2.889371 2.963467 4.589968 19 H 4.050737 3.648323 2.469156 3.514000 5.082030 20 H 3.500720 2.448486 3.655015 4.043902 4.438709 21 O 3.463560 3.408602 4.862546 4.324170 4.283345 22 O 4.368850 4.890283 3.431339 3.501918 5.366303 23 O 3.367618 3.766859 3.757779 3.357587 4.401225 6 7 8 9 10 6 H 0.000000 7 H 2.892556 0.000000 8 H 2.283332 1.799451 0.000000 9 C 3.398442 3.487804 3.848286 0.000000 10 H 4.318809 4.505392 4.945933 1.098658 0.000000 11 C 3.830210 2.990999 3.410218 1.379990 2.155097 12 H 4.926735 3.792631 4.309347 2.174559 2.521319 13 H 4.175099 2.597796 2.500595 3.412951 4.328867 14 H 2.494286 4.228356 4.167596 2.167223 2.518701 15 C 3.378607 3.887107 2.845663 3.052220 3.865959 16 C 2.838761 4.256108 3.343271 2.686653 3.359951 17 C 2.388443 4.553944 3.280542 3.840934 4.583025 18 C 3.333375 3.978587 2.400451 4.255671 5.184467 19 H 4.401633 4.452961 3.628630 3.341121 3.988731 20 H 3.624736 5.080659 4.376231 2.713073 3.026145 21 O 2.665864 5.316613 4.132173 4.574151 5.200462 22 O 4.194411 4.317490 2.701906 5.236667 6.200461 23 O 2.766530 4.385962 2.735968 4.608093 5.504607 11 12 13 14 15 11 C 0.000000 12 H 1.098869 0.000000 13 H 2.203484 2.514081 0.000000 14 H 3.376054 4.310359 4.889214 0.000000 15 C 2.715620 3.370322 2.587814 3.680874 0.000000 16 C 3.027419 3.848055 3.673875 2.563218 1.409431 17 C 4.230419 5.162794 4.478855 2.988138 2.326963 18 C 3.868648 4.586998 3.006638 4.493272 1.487316 19 H 2.735573 3.028903 2.537185 4.411229 1.092666 20 H 3.326632 3.989359 4.414941 2.519120 2.223993 21 O 5.200427 6.173672 5.616906 3.143506 3.535673 22 O 4.615360 5.210287 3.171733 5.636677 2.503027 23 O 4.608104 5.493281 4.146916 4.150220 2.359228 16 17 18 19 20 16 C 0.000000 17 C 1.488032 0.000000 18 C 2.331386 2.278870 0.000000 19 H 2.232675 3.339785 2.244144 0.000000 20 H 1.092905 2.241454 3.332001 2.676095 0.000000 21 O 2.502483 1.220395 3.405679 4.526299 2.928230 22 O 3.540203 3.406180 1.220532 2.929517 4.518246 23 O 2.362282 1.409953 1.409995 3.337614 3.330871 21 22 23 21 O 0.000000 22 O 4.436779 0.000000 23 O 2.233342 2.234069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982054 0.755387 1.411857 2 6 0 1.428154 1.334970 0.110745 3 6 0 1.372817 -1.388045 0.151579 4 6 0 0.944232 -0.768458 1.429381 5 1 0 1.702142 1.114524 2.200457 6 1 0 -0.023096 1.161695 1.704759 7 1 0 1.637578 -1.147102 2.232493 8 1 0 -0.084913 -1.120787 1.712535 9 6 0 2.365989 0.660955 -0.659759 10 1 0 3.024959 1.199396 -1.354661 11 6 0 2.350433 -0.718814 -0.640567 12 1 0 2.979706 -1.321130 -1.310451 13 1 0 1.195585 -2.467832 0.039583 14 1 0 1.280718 2.420399 -0.009066 15 6 0 -0.327275 -0.708352 -1.092630 16 6 0 -0.286687 0.700467 -1.083852 17 6 0 -1.418643 1.158647 -0.233565 18 6 0 -1.476835 -1.119461 -0.243153 19 1 0 0.010381 -1.353406 -1.907377 20 1 0 0.053800 1.322325 -1.915600 21 8 0 -1.856052 2.247380 0.102139 22 8 0 -1.963384 -2.188084 0.090030 23 8 0 -2.103351 0.034221 0.271222 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285108 0.8623105 0.6619489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2650091458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009920 -0.000553 0.002694 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479352928718E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 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 -0.001026576 -0.000023434 0.001858643 2 6 0.011054048 -0.002278908 -0.005389877 3 6 -0.024251090 -0.021126383 -0.002043748 4 6 0.001384383 -0.001820969 0.001160459 5 1 -0.000358662 0.000234315 0.000071190 6 1 -0.000229248 -0.000706534 -0.000606961 7 1 0.000328768 -0.000408993 0.000220003 8 1 0.000126501 0.000292335 0.000137104 9 6 -0.002200142 -0.008160149 0.001132977 10 1 -0.000895110 -0.001163093 -0.001575996 11 6 0.022582595 0.039059224 -0.003470092 12 1 -0.001446981 -0.001718736 -0.001089876 13 1 -0.001196610 -0.000633582 0.000726385 14 1 0.000350700 -0.000191077 0.000273302 15 6 -0.002623773 -0.000165282 0.003911003 16 6 -0.002938950 0.001330605 -0.002979091 17 6 0.001629575 -0.000626067 0.001590248 18 6 0.000819758 -0.000147614 0.002516450 19 1 0.000061364 -0.000009869 0.002227983 20 1 -0.000288542 -0.001309774 0.002562062 21 8 0.000120532 -0.000324800 -0.000364487 22 8 -0.000196812 -0.000028145 -0.000433774 23 8 -0.000805726 -0.000073070 -0.000433908 ------------------------------------------------------------------- Cartesian Forces: Max 0.039059224 RMS 0.007030224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029583458 RMS 0.002773281 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09684 -0.00135 0.00404 0.00525 0.00621 Eigenvalues --- 0.01024 0.01434 0.01496 0.01639 0.01848 Eigenvalues --- 0.01941 0.02141 0.02168 0.02683 0.02808 Eigenvalues --- 0.02903 0.03006 0.03167 0.03341 0.03556 Eigenvalues --- 0.03787 0.03868 0.03912 0.04109 0.04184 Eigenvalues --- 0.04405 0.04868 0.05279 0.05348 0.06107 Eigenvalues --- 0.06612 0.07119 0.07718 0.08758 0.09545 Eigenvalues --- 0.10537 0.11059 0.14138 0.15063 0.20242 Eigenvalues --- 0.23600 0.25764 0.26083 0.28335 0.29863 Eigenvalues --- 0.30604 0.31589 0.32081 0.32248 0.32431 Eigenvalues --- 0.32655 0.33550 0.34087 0.34643 0.36441 Eigenvalues --- 0.37114 0.37236 0.38741 0.46480 0.47824 Eigenvalues --- 0.69917 1.18900 1.19888 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55946 0.46566 0.24289 -0.21065 0.17983 R5 D91 R19 D75 D72 1 -0.17709 0.14730 -0.14567 -0.14239 -0.13373 RFO step: Lambda0=1.943702296D-04 Lambda=-6.02207046D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.05240702 RMS(Int)= 0.00244296 Iteration 2 RMS(Cart)= 0.00238966 RMS(Int)= 0.00119450 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00119450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82058 -0.00366 0.00000 -0.01535 -0.01510 2.80548 R2 2.88073 -0.00068 0.00000 -0.00962 -0.00958 2.87115 R3 2.12911 -0.00010 0.00000 -0.00017 -0.00017 2.12893 R4 2.12222 0.00009 0.00000 -0.00218 -0.00182 2.12040 R5 2.62360 0.00385 0.00000 0.06710 0.06728 2.69087 R6 2.08234 0.00014 0.00000 -0.00557 -0.00557 2.07677 R7 4.12737 -0.00326 0.00000 -0.00711 -0.00812 4.11925 R8 4.62697 -0.00066 0.00000 0.08106 0.08213 4.70910 R9 2.80314 0.00432 0.00000 0.01206 0.01268 2.81582 R10 2.69317 -0.02958 0.00000 -0.08526 -0.08529 2.60788 R11 2.07861 -0.00063 0.00000 0.00458 0.00458 2.08319 R12 4.18324 -0.00476 0.00000 -0.08016 -0.08122 4.10202 R13 2.12885 0.00016 0.00000 -0.00088 -0.00088 2.12797 R14 2.12412 0.00014 0.00000 -0.00016 -0.00016 2.12395 R15 4.51350 0.00033 0.00000 0.13068 0.13083 4.64433 R16 2.07616 0.00132 0.00000 -0.00305 -0.00305 2.07311 R17 2.60780 0.01458 0.00000 0.03055 0.03068 2.63848 R18 2.07656 0.00029 0.00000 -0.00018 -0.00018 2.07638 R19 2.66344 -0.00002 0.00000 0.00830 0.00769 2.67113 R20 2.81062 0.00043 0.00000 0.00118 0.00126 2.81188 R21 2.06484 -0.00040 0.00000 0.00164 0.00164 2.06648 R22 2.81197 0.00095 0.00000 0.00707 0.00643 2.81840 R23 2.06529 -0.00035 0.00000 -0.00541 -0.00533 2.05996 R24 2.30621 0.00041 0.00000 0.00010 0.00010 2.30631 R25 2.66443 -0.00080 0.00000 0.00069 0.00093 2.66536 R26 2.30647 -0.00007 0.00000 0.00105 0.00105 2.30752 R27 2.66451 0.00008 0.00000 0.00221 0.00265 2.66716 A1 1.98843 -0.00138 0.00000 0.00613 0.00529 1.99372 A2 1.87062 0.00101 0.00000 0.00007 -0.00006 1.87056 A3 1.93304 -0.00091 0.00000 -0.01477 -0.01345 1.91959 A4 1.90334 -0.00005 0.00000 -0.00166 -0.00054 1.90280 A5 1.91395 0.00132 0.00000 0.00012 -0.00138 1.91257 A6 1.84851 0.00010 0.00000 0.01072 0.01085 1.85937 A7 2.09112 -0.00211 0.00000 -0.02170 -0.02095 2.07018 A8 2.02337 0.00014 0.00000 0.02728 0.02728 2.05065 A9 1.70048 0.00267 0.00000 0.03492 0.03367 1.73414 A10 2.15515 0.00260 0.00000 0.03567 0.03013 2.18528 A11 2.10395 0.00217 0.00000 0.01470 0.01265 2.11660 A12 1.65669 -0.00338 0.00000 -0.06900 -0.06906 1.58763 A13 1.48806 -0.00186 0.00000 -0.09594 -0.09453 1.39353 A14 1.69274 0.00032 0.00000 -0.01720 -0.01742 1.67531 A15 1.41011 -0.00015 0.00000 0.02113 0.02132 1.43142 A16 2.07243 0.00328 0.00000 0.03473 0.03478 2.10721 A17 2.03889 -0.00004 0.00000 -0.00497 -0.00554 2.03335 A18 1.70522 -0.00067 0.00000 -0.00540 -0.00625 1.69897 A19 2.11169 -0.00339 0.00000 -0.01790 -0.01818 2.09351 A20 1.64109 0.00089 0.00000 0.00810 0.00775 1.64884 A21 1.69153 0.00013 0.00000 -0.03496 -0.03379 1.65774 A22 1.98282 0.00134 0.00000 0.00127 0.00186 1.98468 A23 1.90595 0.00009 0.00000 0.00246 0.00235 1.90830 A24 1.91659 -0.00108 0.00000 -0.00361 -0.00389 1.91271 A25 1.87119 -0.00048 0.00000 0.00783 0.00791 1.87910 A26 1.92902 -0.00006 0.00000 -0.00287 -0.00333 1.92569 A27 1.85310 0.00013 0.00000 -0.00517 -0.00507 1.84803 A28 1.88687 -0.00083 0.00000 -0.03109 -0.03264 1.85423 A29 2.11561 -0.00022 0.00000 -0.04793 -0.05025 2.06536 A30 2.06017 -0.00139 0.00000 0.00875 0.00793 2.06810 A31 2.10084 0.00153 0.00000 0.05099 0.04882 2.14966 A32 2.07712 0.00038 0.00000 -0.01346 -0.01387 2.06325 A33 2.06493 0.00197 0.00000 0.07137 0.07012 2.13506 A34 2.13306 -0.00232 0.00000 -0.04737 -0.04915 2.08391 A35 1.85594 0.00148 0.00000 -0.00241 -0.00489 1.85105 A36 1.75962 0.00033 0.00000 0.04599 0.04728 1.80690 A37 1.57130 -0.00208 0.00000 -0.02073 -0.01981 1.55149 A38 1.87024 -0.00143 0.00000 -0.00555 -0.00624 1.86400 A39 2.19671 0.00133 0.00000 0.00307 0.00347 2.20018 A40 2.09618 0.00038 0.00000 -0.00668 -0.00636 2.08982 A41 1.89273 -0.00100 0.00000 0.01033 0.00902 1.90175 A42 1.76734 -0.00188 0.00000 -0.04483 -0.04511 1.72222 A43 1.86443 0.00116 0.00000 0.00533 0.00562 1.87004 A44 2.18093 0.00066 0.00000 -0.03452 -0.03450 2.14643 A45 2.09055 -0.00116 0.00000 0.01798 0.01776 2.10831 A46 1.59045 0.00072 0.00000 0.00069 -0.00089 1.58955 A47 1.55584 -0.00021 0.00000 -0.00891 -0.00875 1.54709 A48 1.56501 -0.00061 0.00000 -0.01663 -0.01531 1.54970 A49 2.35255 0.00027 0.00000 0.00033 0.00061 2.35316 A50 1.90545 -0.00072 0.00000 -0.00584 -0.00694 1.89851 A51 2.02519 0.00045 0.00000 0.00549 0.00598 2.03116 A52 2.35467 -0.00048 0.00000 -0.00257 -0.00214 2.35253 A53 1.90247 0.00087 0.00000 0.00298 0.00183 1.90431 A54 2.02602 -0.00038 0.00000 -0.00055 -0.00016 2.02586 A55 1.88192 0.00015 0.00000 0.00503 0.00354 1.88546 D1 -0.57903 0.00186 0.00000 0.01292 0.01230 -0.56672 D2 2.93906 0.00080 0.00000 -0.04713 -0.04821 2.89086 D3 1.16710 -0.00100 0.00000 -0.05219 -0.05347 1.11363 D4 1.25975 -0.00056 0.00000 -0.11471 -0.11616 1.14360 D5 1.52812 0.00164 0.00000 0.01469 0.01490 1.54301 D6 -1.23698 0.00058 0.00000 -0.04536 -0.04561 -1.28259 D7 -3.00894 -0.00121 0.00000 -0.05041 -0.05088 -3.05982 D8 -2.91629 -0.00078 0.00000 -0.11293 -0.11357 -3.02985 D9 -2.74638 0.00187 0.00000 0.01982 0.02078 -2.72561 D10 0.77171 0.00081 0.00000 -0.04023 -0.03973 0.73197 D11 -1.00025 -0.00099 0.00000 -0.04528 -0.04500 -1.04526 D12 -0.90760 -0.00055 0.00000 -0.10781 -0.10769 -1.01529 D13 0.01076 0.00080 0.00000 0.01931 0.01886 0.02962 D14 2.09843 0.00112 0.00000 0.03181 0.03182 2.13025 D15 -2.15945 0.00073 0.00000 0.02496 0.02488 -2.13457 D16 -2.07799 0.00044 0.00000 0.01641 0.01587 -2.06212 D17 0.00968 0.00076 0.00000 0.02891 0.02883 0.03851 D18 2.03498 0.00037 0.00000 0.02206 0.02188 2.05687 D19 2.18835 -0.00039 0.00000 0.00443 0.00393 2.19228 D20 -2.00717 -0.00006 0.00000 0.01693 0.01689 -1.99028 D21 0.01814 -0.00046 0.00000 0.01008 0.00994 0.02808 D22 0.76287 -0.00074 0.00000 -0.03675 -0.03709 0.72579 D23 -1.44643 0.00072 0.00000 -0.03404 -0.03324 -1.47967 D24 2.78534 0.00005 0.00000 -0.03806 -0.03792 2.74742 D25 -2.67666 -0.00027 0.00000 0.10932 0.10690 -2.56976 D26 0.58744 0.00037 0.00000 -0.00410 -0.00357 0.58387 D27 0.07088 0.00034 0.00000 0.17438 0.17257 0.24345 D28 -2.94821 0.00098 0.00000 0.06096 0.06210 -2.88611 D29 1.83547 -0.00093 0.00000 0.11443 0.11147 1.94694 D30 -1.18362 -0.00029 0.00000 0.00101 0.00100 -1.18262 D31 1.40409 -0.00150 0.00000 0.13584 0.13268 1.53677 D32 -1.61499 -0.00086 0.00000 0.02242 0.02221 -1.59278 D33 -1.09337 0.00049 0.00000 0.10456 0.10509 -0.98827 D34 0.86453 0.00060 0.00000 0.09433 0.09459 0.95912 D35 1.01780 -0.00189 0.00000 0.07452 0.07473 1.09253 D36 2.97570 -0.00178 0.00000 0.06429 0.06422 3.03992 D37 3.14073 -0.00028 0.00000 0.07293 0.07390 -3.06856 D38 -1.18457 -0.00017 0.00000 0.06269 0.06340 -1.12117 D39 0.54894 0.00197 0.00000 -0.01270 -0.01259 0.53635 D40 -1.55839 0.00135 0.00000 -0.02201 -0.02227 -1.58066 D41 2.71242 0.00149 0.00000 -0.01876 -0.01892 2.69350 D42 -2.95430 0.00081 0.00000 0.01749 0.01736 -2.93695 D43 1.22156 0.00019 0.00000 0.00819 0.00768 1.22924 D44 -0.79082 0.00033 0.00000 0.01143 0.01102 -0.77979 D45 -1.17749 0.00059 0.00000 -0.02675 -0.02585 -1.20333 D46 2.99837 -0.00003 0.00000 -0.03605 -0.03552 2.96285 D47 0.98600 0.00011 0.00000 -0.03281 -0.03218 0.95382 D48 -0.59366 0.00060 0.00000 0.02746 0.02703 -0.56663 D49 2.68102 0.00053 0.00000 -0.05526 -0.05840 2.62262 D50 2.92515 0.00101 0.00000 -0.00743 -0.00716 2.91799 D51 -0.08335 0.00094 0.00000 -0.09015 -0.09259 -0.17594 D52 1.17018 0.00092 0.00000 0.03208 0.03091 1.20109 D53 -1.83832 0.00085 0.00000 -0.05064 -0.05451 -1.89284 D54 1.07518 -0.00054 0.00000 0.07988 0.07922 1.15439 D55 -0.87353 0.00042 0.00000 0.06871 0.06886 -0.80468 D56 -2.98035 0.00045 0.00000 0.07493 0.07476 -2.90559 D57 -1.01456 -0.00396 0.00000 0.04367 0.04316 -0.97139 D58 -2.96327 -0.00301 0.00000 0.03251 0.03280 -2.93046 D59 1.21310 -0.00297 0.00000 0.03872 0.03871 1.25181 D60 3.14099 -0.00069 0.00000 0.06596 0.06543 -3.07677 D61 1.19228 0.00027 0.00000 0.05479 0.05507 1.24735 D62 -0.91454 0.00030 0.00000 0.06100 0.06097 -0.85356 D63 -0.07792 0.00010 0.00000 0.07763 0.07776 -0.00017 D64 -2.43036 -0.00017 0.00000 0.07742 0.07721 -2.35315 D65 1.82748 -0.00064 0.00000 0.07148 0.07058 1.89806 D66 0.01075 -0.00077 0.00000 -0.01968 -0.01939 -0.00864 D67 3.01381 -0.00034 0.00000 0.07598 0.07291 3.08673 D68 -3.00942 -0.00001 0.00000 -0.12490 -0.12816 -3.13757 D69 -0.00635 0.00042 0.00000 -0.02924 -0.03586 -0.04221 D70 0.01602 -0.00217 0.00000 -0.10166 -0.10253 -0.08650 D71 -1.87619 -0.00013 0.00000 -0.05748 -0.05754 -1.93373 D72 1.83057 -0.00090 0.00000 -0.04657 -0.04728 1.78330 D73 1.88649 -0.00176 0.00000 -0.05332 -0.05404 1.83245 D74 -0.00572 0.00028 0.00000 -0.00914 -0.00906 -0.01478 D75 -2.58214 -0.00048 0.00000 0.00176 0.00121 -2.58094 D76 -1.76896 -0.00124 0.00000 -0.07385 -0.07415 -1.84311 D77 2.62202 0.00080 0.00000 -0.02967 -0.02917 2.59285 D78 0.04559 0.00004 0.00000 -0.01877 -0.01890 0.02669 D79 -1.20527 0.00088 0.00000 0.10206 0.10049 -1.10478 D80 1.92983 0.00140 0.00000 0.07345 0.07113 2.00096 D81 3.14022 -0.00041 0.00000 0.08790 0.08858 -3.05439 D82 -0.00786 0.00010 0.00000 0.05929 0.05922 0.05136 D83 0.47714 -0.00128 0.00000 0.10361 0.10370 0.58084 D84 -2.67094 -0.00076 0.00000 0.07500 0.07434 -2.59660 D85 -0.39025 0.00049 0.00000 -0.05602 -0.05379 -0.44404 D86 1.17897 0.00091 0.00000 -0.06789 -0.06701 1.11196 D87 -1.96176 0.00089 0.00000 -0.03853 -0.03718 -1.99894 D88 1.58905 -0.00099 0.00000 -0.06143 -0.06050 1.52855 D89 -3.12491 -0.00057 0.00000 -0.07329 -0.07372 3.08456 D90 0.01754 -0.00058 0.00000 -0.04394 -0.04389 -0.02635 D91 -2.08274 0.00038 0.00000 -0.09168 -0.09060 -2.17335 D92 -0.51352 0.00080 0.00000 -0.10355 -0.10382 -0.61734 D93 2.62893 0.00079 0.00000 -0.07419 -0.07399 2.55495 D94 -1.61203 0.00011 0.00000 0.08608 0.08713 -1.52491 D95 -0.02245 0.00066 0.00000 0.08102 0.08098 0.05853 D96 3.11983 0.00065 0.00000 0.10421 0.10459 -3.05876 D97 0.01883 -0.00046 0.00000 -0.08646 -0.08686 -0.06804 D98 -3.12788 -0.00005 0.00000 -0.10903 -0.11007 3.04523 Item Value Threshold Converged? Maximum Force 0.029583 0.000450 NO RMS Force 0.002773 0.000300 NO Maximum Displacement 0.214552 0.001800 NO RMS Displacement 0.052450 0.001200 NO Predicted change in Energy=-4.031806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626704 0.888962 -0.155197 2 6 0 0.405382 0.220914 -0.671056 3 6 0 0.174799 2.929232 -0.436183 4 6 0 1.511133 2.399785 -0.043507 5 1 0 1.834480 0.460117 0.865640 6 1 0 2.508200 0.625692 -0.797608 7 1 0 1.702254 2.710633 1.021806 8 1 0 2.318987 2.885791 -0.655414 9 6 0 -0.864008 0.786550 -0.360673 10 1 0 -1.718026 0.110122 -0.231806 11 6 0 -0.965459 2.174632 -0.249424 12 1 0 -1.947524 2.630367 -0.061938 13 1 0 0.097003 4.021193 -0.565807 14 1 0 0.499335 -0.822879 -1.001848 15 6 0 0.317910 2.497189 -2.558626 16 6 0 0.344301 1.088322 -2.669921 17 6 0 1.713919 0.708560 -3.121917 18 6 0 1.676711 2.982812 -2.921839 19 1 0 -0.550678 3.139996 -2.726455 20 1 0 -0.524326 0.500094 -2.966160 21 8 0 2.290619 -0.347490 -3.326046 22 8 0 2.228658 4.072033 -2.924962 23 8 0 2.472569 1.882969 -3.307843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484596 0.000000 3 C 2.519858 2.728245 0.000000 4 C 1.519347 2.522693 1.490066 0.000000 5 H 1.126583 2.112102 3.247433 2.166429 0.000000 6 H 1.122069 2.145158 3.298740 2.170304 1.802140 7 H 2.170144 3.278164 2.122884 1.126075 2.259800 8 H 2.171818 3.280807 2.155804 1.123949 2.903833 9 C 2.501270 1.423950 2.382416 2.888670 2.981986 10 H 3.435066 2.171192 3.401755 3.963013 3.734593 11 C 2.895018 2.423632 1.380031 2.495316 3.467360 12 H 3.976970 3.422376 2.175691 3.466383 4.458020 13 H 3.509908 3.814222 1.102376 2.213938 4.212972 14 H 2.217697 1.098979 3.808364 3.511084 2.629868 15 C 3.174240 2.958378 2.170693 2.785515 4.263244 16 C 2.829865 2.179814 2.899529 3.159032 3.887862 17 C 2.973478 2.820778 3.809651 3.518234 3.997107 18 C 3.470016 3.782907 2.904668 2.941451 4.553447 19 H 4.052099 3.695911 2.411656 3.463696 5.076798 20 H 3.560851 2.491948 3.576349 4.036560 4.499807 21 O 3.467547 3.305477 4.854370 4.350883 4.293079 22 O 4.262145 4.820326 3.423208 3.407938 5.250713 23 O 3.412142 3.740099 3.823721 3.441998 4.455292 6 7 8 9 10 6 H 0.000000 7 H 2.882151 0.000000 8 H 2.272458 1.795579 0.000000 9 C 3.404199 3.492713 3.824283 0.000000 10 H 4.294989 4.475770 4.917443 1.097045 0.000000 11 C 3.842658 3.003334 3.384990 1.396224 2.197469 12 H 4.940992 3.808126 4.315156 2.159377 2.536367 13 H 4.170974 2.610539 2.496874 3.380612 4.324622 14 H 2.485077 4.245927 4.145525 2.204557 2.525895 15 C 3.376544 3.844666 2.788824 3.025593 3.906048 16 C 2.898627 4.254971 3.344924 2.623681 3.339831 17 C 2.457673 4.602050 3.345157 3.778393 4.526490 18 C 3.280205 3.953108 2.357671 4.223552 5.197390 19 H 4.404419 4.394259 3.548071 3.351687 4.094644 20 H 3.730228 5.074250 4.372130 2.643105 3.008935 21 O 2.717981 5.348093 4.193708 4.475618 5.084581 22 O 4.059685 4.208027 2.562456 5.189852 6.206943 23 O 2.807720 4.474848 2.839827 4.584833 5.492365 11 12 13 14 15 11 C 0.000000 12 H 1.098771 0.000000 13 H 2.153766 2.523564 0.000000 14 H 3.420064 4.335373 4.880270 0.000000 15 C 2.661484 3.373927 2.518475 3.671419 0.000000 16 C 2.958775 3.798940 3.618036 2.541494 1.413502 17 C 4.192809 5.144218 4.485716 2.883610 2.337804 18 C 3.843958 4.630154 3.020694 4.422201 1.487983 19 H 2.690661 3.051320 2.421652 4.447603 1.093533 20 H 3.221697 3.872733 4.306493 2.580051 2.205410 21 O 5.140890 6.122409 5.613934 2.972640 3.545802 22 O 4.578321 5.264581 3.179961 5.536162 2.503057 23 O 4.610752 5.534594 4.211184 4.066064 2.362445 16 17 18 19 20 16 C 0.000000 17 C 1.491433 0.000000 18 C 2.329779 2.283340 0.000000 19 H 2.239096 3.346143 2.241460 0.000000 20 H 1.090084 2.253321 3.318195 2.650893 0.000000 21 O 2.506034 1.220448 3.410452 4.538175 2.961728 22 O 3.538132 3.408328 1.221088 2.938164 4.509918 23 O 2.359647 1.410446 1.411398 3.325380 3.318203 21 22 23 21 O 0.000000 22 O 4.438118 0.000000 23 O 2.237942 2.235641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952636 0.686951 1.467959 2 6 0 1.345169 1.370499 0.209903 3 6 0 1.424942 -1.352767 0.065762 4 6 0 0.973945 -0.830047 1.386240 5 1 0 1.672652 1.021785 2.267116 6 1 0 -0.065248 1.031939 1.790346 7 1 0 1.672139 -1.235968 2.170967 8 1 0 -0.043157 -1.235436 1.640059 9 6 0 2.308114 0.746557 -0.633346 10 1 0 2.988594 1.386243 -1.208894 11 6 0 2.331650 -0.647902 -0.699440 12 1 0 3.033375 -1.143651 -1.384358 13 1 0 1.270587 -2.429042 -0.116005 14 1 0 1.121407 2.443033 0.124131 15 6 0 -0.300381 -0.717390 -1.088127 16 6 0 -0.276605 0.695894 -1.080967 17 6 0 -1.429057 1.150821 -0.250744 18 6 0 -1.454561 -1.132371 -0.245659 19 1 0 0.034769 -1.362691 -1.904873 20 1 0 0.068675 1.287878 -1.928681 21 8 0 -1.843979 2.235493 0.124514 22 8 0 -1.890103 -2.202312 0.150051 23 8 0 -2.142030 0.018623 0.195523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245355 0.8740494 0.6691136 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9822765278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.012230 0.000330 -0.009332 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.460416210432E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 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 0.001545817 -0.002162601 0.001428201 2 6 -0.026423692 0.022020082 -0.007047766 3 6 0.015069340 0.011585267 -0.012196572 4 6 -0.000931338 0.001862299 0.001689039 5 1 0.000267064 -0.000284479 0.000056332 6 1 0.001596573 -0.000899254 -0.000774579 7 1 -0.000675705 -0.000286519 0.000245196 8 1 0.000189036 0.000999003 0.000566798 9 6 0.026093830 -0.013792081 0.004236838 10 1 -0.003728119 0.003041212 -0.005284372 11 6 -0.011727654 -0.020314981 0.009883727 12 1 -0.000561528 0.002203266 -0.004114768 13 1 0.001444056 0.001173396 0.003087350 14 1 -0.000643165 -0.001128402 0.002986869 15 6 -0.000070770 -0.000502486 0.002049468 16 6 0.001549557 0.000285289 -0.002056205 17 6 -0.002529266 0.002750737 0.002203508 18 6 0.001023878 -0.000483803 0.001816505 19 1 -0.000028682 -0.000855435 0.000188516 20 1 -0.000495525 -0.004736960 0.002243109 21 8 -0.000272369 0.000767385 -0.001399818 22 8 -0.000653913 -0.000794175 -0.002323023 23 8 -0.000037426 -0.000446760 0.002515647 ------------------------------------------------------------------- Cartesian Forces: Max 0.026423692 RMS 0.007099304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022576694 RMS 0.002521298 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09737 -0.00575 0.00406 0.00527 0.00837 Eigenvalues --- 0.01041 0.01474 0.01629 0.01652 0.01842 Eigenvalues --- 0.01986 0.02118 0.02197 0.02658 0.02788 Eigenvalues --- 0.02914 0.03007 0.03160 0.03331 0.03541 Eigenvalues --- 0.03702 0.03859 0.03893 0.04094 0.04132 Eigenvalues --- 0.04319 0.04826 0.05263 0.05341 0.05630 Eigenvalues --- 0.06558 0.07119 0.07728 0.08771 0.09589 Eigenvalues --- 0.10621 0.11016 0.14090 0.15047 0.20201 Eigenvalues --- 0.24233 0.25883 0.26233 0.28272 0.30343 Eigenvalues --- 0.30795 0.31584 0.32115 0.32246 0.32407 Eigenvalues --- 0.32718 0.33649 0.34407 0.35356 0.36422 Eigenvalues --- 0.37103 0.37210 0.38723 0.46423 0.47762 Eigenvalues --- 0.69878 1.18897 1.19889 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R5 1 0.56190 0.46084 0.24156 -0.21204 -0.17260 R8 D91 R19 D75 D92 1 0.17080 0.15766 -0.14678 -0.14139 0.13082 RFO step: Lambda0=1.470606138D-04 Lambda=-7.99956496D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.05243976 RMS(Int)= 0.00184026 Iteration 2 RMS(Cart)= 0.00218949 RMS(Int)= 0.00076846 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00076845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80548 0.00344 0.00000 0.02367 0.02353 2.82901 R2 2.87115 0.00104 0.00000 -0.00264 -0.00268 2.86847 R3 2.12893 0.00021 0.00000 -0.00054 -0.00054 2.12839 R4 2.12040 0.00151 0.00000 0.00444 0.00508 2.12549 R5 2.69087 -0.02258 0.00000 -0.12168 -0.12174 2.56914 R6 2.07677 0.00012 0.00000 0.00672 0.00672 2.08349 R7 4.11925 -0.00200 0.00000 0.02055 0.01836 4.13761 R8 4.70910 -0.00260 0.00000 0.01904 0.01968 4.72878 R9 2.81582 -0.00326 0.00000 -0.01618 -0.01552 2.80030 R10 2.60788 0.01561 0.00000 0.04757 0.04688 2.65476 R11 2.08319 0.00070 0.00000 -0.00008 -0.00008 2.08311 R12 4.10202 -0.00277 0.00000 -0.01559 -0.01490 4.08711 R13 2.12797 0.00004 0.00000 -0.00024 -0.00024 2.12774 R14 2.12395 0.00026 0.00000 0.00047 0.00047 2.12443 R15 4.64433 0.00072 0.00000 0.09693 0.09731 4.74164 R16 2.07311 0.00041 0.00000 0.00490 0.00490 2.07801 R17 2.63848 -0.00355 0.00000 0.04026 0.03945 2.67793 R18 2.07638 0.00071 0.00000 0.00229 0.00229 2.07866 R19 2.67113 -0.00171 0.00000 -0.01212 -0.01107 2.66007 R20 2.81188 -0.00048 0.00000 0.00460 0.00446 2.81634 R21 2.06648 -0.00051 0.00000 -0.00030 -0.00030 2.06618 R22 2.81840 -0.00258 0.00000 -0.01015 -0.01043 2.80797 R23 2.05996 0.00283 0.00000 0.00875 0.00958 2.06954 R24 2.30631 -0.00056 0.00000 -0.00014 -0.00014 2.30618 R25 2.66536 -0.00106 0.00000 0.00125 0.00126 2.66661 R26 2.30752 -0.00100 0.00000 -0.00067 -0.00067 2.30686 R27 2.66716 -0.00147 0.00000 -0.00033 -0.00053 2.66663 A1 1.99372 0.00076 0.00000 0.00924 0.00866 2.00238 A2 1.87056 -0.00071 0.00000 -0.00728 -0.00732 1.86324 A3 1.91959 0.00031 0.00000 -0.00732 -0.00679 1.91280 A4 1.90280 0.00000 0.00000 -0.00762 -0.00685 1.89595 A5 1.91257 -0.00072 0.00000 0.00128 0.00063 1.91320 A6 1.85937 0.00033 0.00000 0.01183 0.01192 1.87129 A7 2.07018 0.00309 0.00000 0.02900 0.03018 2.10035 A8 2.05065 -0.00112 0.00000 -0.03126 -0.03113 2.01952 A9 1.73414 -0.00010 0.00000 0.03229 0.03182 1.76596 A10 2.18528 0.00083 0.00000 0.03492 0.03269 2.21797 A11 2.11660 -0.00266 0.00000 0.00839 0.00717 2.12377 A12 1.58763 0.00213 0.00000 -0.02173 -0.02258 1.56505 A13 1.39353 0.00063 0.00000 -0.06506 -0.06501 1.32852 A14 1.67531 0.00003 0.00000 -0.02690 -0.02661 1.64870 A15 1.43142 -0.00051 0.00000 0.01803 0.01987 1.45130 A16 2.10721 -0.00306 0.00000 -0.01346 -0.01314 2.09407 A17 2.03335 -0.00056 0.00000 0.00444 0.00394 2.03729 A18 1.69897 0.00321 0.00000 0.01100 0.01022 1.70919 A19 2.09351 0.00333 0.00000 0.00287 0.00280 2.09631 A20 1.64884 -0.00306 0.00000 -0.01114 -0.01140 1.63743 A21 1.65774 0.00091 0.00000 0.01943 0.02051 1.67825 A22 1.98468 -0.00292 0.00000 -0.01840 -0.01803 1.96665 A23 1.90830 0.00023 0.00000 0.00569 0.00583 1.91413 A24 1.91271 0.00201 0.00000 0.00619 0.00583 1.91854 A25 1.87910 0.00142 0.00000 0.00276 0.00272 1.88182 A26 1.92569 -0.00010 0.00000 0.00698 0.00682 1.93251 A27 1.84803 -0.00050 0.00000 -0.00218 -0.00216 1.84587 A28 1.85423 -0.00102 0.00000 -0.03614 -0.03700 1.81723 A29 2.06536 0.00264 0.00000 0.13362 0.13343 2.19880 A30 2.06810 0.00223 0.00000 -0.02649 -0.02660 2.04149 A31 2.14966 -0.00489 0.00000 -0.10742 -0.10743 2.04223 A32 2.06325 -0.00101 0.00000 0.01573 0.01462 2.07787 A33 2.13506 -0.00155 0.00000 -0.05570 -0.05559 2.07947 A34 2.08391 0.00246 0.00000 0.03764 0.03720 2.12111 A35 1.85105 0.00028 0.00000 0.00309 0.00218 1.85323 A36 1.80690 -0.00147 0.00000 0.02373 0.02334 1.83025 A37 1.55149 0.00128 0.00000 0.00889 0.00997 1.56146 A38 1.86400 0.00099 0.00000 -0.00257 -0.00242 1.86158 A39 2.20018 -0.00164 0.00000 -0.01044 -0.01066 2.18952 A40 2.08982 0.00044 0.00000 -0.00566 -0.00621 2.08360 A41 1.90175 -0.00047 0.00000 -0.01173 -0.01338 1.88837 A42 1.72222 0.00135 0.00000 -0.06103 -0.06102 1.66121 A43 1.87004 -0.00096 0.00000 0.00690 0.00605 1.87609 A44 2.14643 0.00101 0.00000 0.01141 0.01136 2.15779 A45 2.10831 0.00026 0.00000 0.02405 0.02235 2.13066 A46 1.58955 0.00070 0.00000 0.02984 0.02832 1.61787 A47 1.54709 -0.00034 0.00000 -0.01788 -0.01739 1.52970 A48 1.54970 -0.00003 0.00000 -0.04893 -0.04808 1.50162 A49 2.35316 -0.00038 0.00000 0.00056 0.00049 2.35365 A50 1.89851 0.00117 0.00000 -0.00238 -0.00225 1.89626 A51 2.03116 -0.00078 0.00000 0.00097 0.00036 2.03152 A52 2.35253 0.00108 0.00000 0.00221 0.00232 2.35485 A53 1.90431 -0.00085 0.00000 -0.00243 -0.00266 1.90165 A54 2.02586 -0.00022 0.00000 0.00014 0.00023 2.02610 A55 1.88546 -0.00032 0.00000 -0.00214 -0.00248 1.88298 D1 -0.56672 -0.00252 0.00000 -0.02698 -0.02722 -0.59394 D2 2.89086 0.00026 0.00000 -0.04898 -0.04981 2.84105 D3 1.11363 0.00060 0.00000 -0.02736 -0.02764 1.08599 D4 1.14360 0.00133 0.00000 -0.07155 -0.07269 1.07090 D5 1.54301 -0.00255 0.00000 -0.03596 -0.03567 1.50734 D6 -1.28259 0.00024 0.00000 -0.05796 -0.05826 -1.34085 D7 -3.05982 0.00057 0.00000 -0.03634 -0.03609 -3.09591 D8 -3.02985 0.00131 0.00000 -0.08053 -0.08114 -3.11100 D9 -2.72561 -0.00238 0.00000 -0.02974 -0.02907 -2.75468 D10 0.73197 0.00041 0.00000 -0.05174 -0.05166 0.68031 D11 -1.04526 0.00074 0.00000 -0.03013 -0.02949 -1.07475 D12 -1.01529 0.00147 0.00000 -0.07431 -0.07455 -1.08984 D13 0.02962 -0.00127 0.00000 0.00327 0.00314 0.03276 D14 2.13025 -0.00123 0.00000 -0.00135 -0.00120 2.12905 D15 -2.13457 -0.00057 0.00000 0.00271 0.00283 -2.13175 D16 -2.06212 -0.00087 0.00000 0.01197 0.01176 -2.05036 D17 0.03851 -0.00083 0.00000 0.00735 0.00743 0.04594 D18 2.05687 -0.00017 0.00000 0.01141 0.01145 2.06832 D19 2.19228 -0.00087 0.00000 0.00137 0.00101 2.19328 D20 -1.99028 -0.00082 0.00000 -0.00324 -0.00333 -1.99361 D21 0.02808 -0.00016 0.00000 0.00081 0.00070 0.02878 D22 0.72579 -0.00023 0.00000 -0.04526 -0.04500 0.68079 D23 -1.47967 -0.00091 0.00000 -0.05279 -0.05168 -1.53135 D24 2.74742 -0.00072 0.00000 -0.05105 -0.05059 2.69683 D25 -2.56976 -0.00080 0.00000 -0.02380 -0.02605 -2.59580 D26 0.58387 0.00113 0.00000 0.00267 0.00260 0.58647 D27 0.24345 -0.00335 0.00000 -0.00815 -0.00887 0.23458 D28 -2.88611 -0.00141 0.00000 0.01832 0.01977 -2.86633 D29 1.94694 -0.00226 0.00000 -0.05228 -0.05354 1.89340 D30 -1.18262 -0.00033 0.00000 -0.02581 -0.02489 -1.20751 D31 1.53677 -0.00258 0.00000 -0.03351 -0.03278 1.50399 D32 -1.59278 -0.00065 0.00000 -0.00704 -0.00413 -1.59692 D33 -0.98827 -0.00084 0.00000 0.09201 0.09148 -0.89680 D34 0.95912 -0.00146 0.00000 0.06984 0.06978 1.02890 D35 1.09253 0.00272 0.00000 0.12087 0.12108 1.21361 D36 3.03992 0.00210 0.00000 0.09870 0.09938 3.13930 D37 -3.06856 0.00033 0.00000 0.12417 0.12411 -2.94445 D38 -1.12117 -0.00029 0.00000 0.10200 0.10242 -1.01876 D39 0.53635 -0.00118 0.00000 -0.01518 -0.01492 0.52143 D40 -1.58066 -0.00061 0.00000 -0.01257 -0.01273 -1.59338 D41 2.69350 -0.00076 0.00000 -0.01518 -0.01530 2.67820 D42 -2.93695 -0.00146 0.00000 -0.03455 -0.03442 -2.97137 D43 1.22924 -0.00089 0.00000 -0.03194 -0.03223 1.19700 D44 -0.77979 -0.00104 0.00000 -0.03456 -0.03480 -0.81459 D45 -1.20333 0.00115 0.00000 -0.00571 -0.00468 -1.20801 D46 2.96285 0.00172 0.00000 -0.00310 -0.00248 2.96037 D47 0.95382 0.00157 0.00000 -0.00572 -0.00505 0.94877 D48 -0.56663 -0.00122 0.00000 -0.00753 -0.00807 -0.57470 D49 2.62262 0.00101 0.00000 0.04832 0.04703 2.66965 D50 2.91799 -0.00015 0.00000 0.01236 0.01202 2.93001 D51 -0.17594 0.00208 0.00000 0.06821 0.06712 -0.10882 D52 1.20109 0.00006 0.00000 -0.00415 -0.00556 1.19553 D53 -1.89284 0.00229 0.00000 0.05170 0.04953 -1.84330 D54 1.15439 0.00046 0.00000 0.08102 0.08102 1.23542 D55 -0.80468 -0.00014 0.00000 0.07299 0.07312 -0.73156 D56 -2.90559 -0.00077 0.00000 0.07366 0.07367 -2.83192 D57 -0.97139 0.00365 0.00000 0.09513 0.09505 -0.87634 D58 -2.93046 0.00305 0.00000 0.08710 0.08715 -2.84332 D59 1.25181 0.00242 0.00000 0.08776 0.08770 1.33951 D60 -3.07677 0.00059 0.00000 0.09109 0.09108 -2.98568 D61 1.24735 -0.00001 0.00000 0.08306 0.08318 1.33053 D62 -0.85356 -0.00064 0.00000 0.08373 0.08373 -0.76984 D63 -0.00017 -0.00119 0.00000 0.07589 0.07617 0.07601 D64 -2.35315 -0.00079 0.00000 0.07582 0.07630 -2.27685 D65 1.89806 -0.00003 0.00000 0.07241 0.07195 1.97001 D66 -0.00864 0.00020 0.00000 0.00878 0.00974 0.00110 D67 3.08673 -0.00207 0.00000 -0.04799 -0.04934 3.03739 D68 -3.13757 0.00217 0.00000 0.03482 0.03404 -3.10354 D69 -0.04221 -0.00010 0.00000 -0.02196 -0.02504 -0.06725 D70 -0.08650 0.00242 0.00000 -0.07959 -0.07902 -0.16552 D71 -1.93373 0.00151 0.00000 -0.00835 -0.00725 -1.94098 D72 1.78330 0.00102 0.00000 -0.08512 -0.08440 1.69889 D73 1.83245 0.00130 0.00000 -0.05267 -0.05281 1.77964 D74 -0.01478 0.00039 0.00000 0.01856 0.01896 0.00418 D75 -2.58094 -0.00010 0.00000 -0.05820 -0.05819 -2.63913 D76 -1.84311 0.00123 0.00000 -0.08920 -0.08913 -1.93224 D77 2.59285 0.00031 0.00000 -0.01797 -0.01736 2.57548 D78 0.02669 -0.00017 0.00000 -0.09473 -0.09452 -0.06783 D79 -1.10478 -0.00117 0.00000 0.02460 0.02391 -1.08088 D80 2.00096 -0.00053 0.00000 0.02125 0.02005 2.02101 D81 -3.05439 -0.00124 0.00000 0.01216 0.01247 -3.04191 D82 0.05136 -0.00060 0.00000 0.00881 0.00862 0.05998 D83 0.58084 -0.00039 0.00000 0.04776 0.04789 0.62873 D84 -2.59660 0.00025 0.00000 0.04441 0.04403 -2.55256 D85 -0.44404 0.00040 0.00000 -0.04661 -0.04543 -0.48947 D86 1.11196 0.00061 0.00000 -0.04217 -0.04179 1.07017 D87 -1.99894 0.00017 0.00000 -0.00503 -0.00417 -2.00310 D88 1.52855 0.00014 0.00000 -0.08173 -0.08183 1.44672 D89 3.08456 0.00036 0.00000 -0.07729 -0.07820 3.00636 D90 -0.02635 -0.00008 0.00000 -0.04015 -0.04057 -0.06692 D91 -2.17335 0.00092 0.00000 -0.01183 -0.01038 -2.18373 D92 -0.61734 0.00114 0.00000 -0.00739 -0.00675 -0.62409 D93 2.55495 0.00070 0.00000 0.02974 0.03088 2.58583 D94 -1.52491 -0.00099 0.00000 0.03063 0.03197 -1.49294 D95 0.05853 -0.00028 0.00000 0.04557 0.04573 0.10426 D96 -3.05876 -0.00062 0.00000 0.07496 0.07549 -2.98328 D97 -0.06804 0.00061 0.00000 -0.03404 -0.03397 -0.10201 D98 3.04523 0.00115 0.00000 -0.03662 -0.03695 3.00828 Item Value Threshold Converged? Maximum Force 0.022577 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.216508 0.001800 NO RMS Displacement 0.052779 0.001200 NO Predicted change in Energy=-5.101072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.648066 0.931828 -0.147904 2 6 0 0.436551 0.235561 -0.685112 3 6 0 0.171909 2.926236 -0.427177 4 6 0 1.512439 2.438736 -0.025662 5 1 0 1.841394 0.503752 0.875774 6 1 0 2.540049 0.683514 -0.786489 7 1 0 1.686451 2.749553 1.042456 8 1 0 2.316399 2.945700 -0.626042 9 6 0 -0.807738 0.700348 -0.395212 10 1 0 -1.717363 0.091025 -0.292710 11 6 0 -0.954008 2.103216 -0.258310 12 1 0 -1.941479 2.567909 -0.120752 13 1 0 0.049695 4.017491 -0.523968 14 1 0 0.599666 -0.789233 -1.057634 15 6 0 0.329575 2.521647 -2.545946 16 6 0 0.288369 1.121201 -2.682040 17 6 0 1.634489 0.675864 -3.126535 18 6 0 1.709723 2.946353 -2.914637 19 1 0 -0.507376 3.201340 -2.727596 20 1 0 -0.620301 0.562318 -2.929688 21 8 0 2.176048 -0.407116 -3.278802 22 8 0 2.320511 4.003125 -2.895450 23 8 0 2.439876 1.815226 -3.337347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497047 0.000000 3 C 2.496938 2.715934 0.000000 4 C 1.517930 2.538974 1.481854 0.000000 5 H 1.126295 2.117044 3.217653 2.159852 0.000000 6 H 1.124759 2.153054 3.281310 2.171554 1.812057 7 H 2.173144 3.296497 2.117752 1.125950 2.257301 8 H 2.175079 3.298814 2.153778 1.124198 2.905889 9 C 2.479056 1.359530 2.432141 2.922632 2.944818 10 H 3.471891 2.194131 3.409670 4.001834 3.768348 11 C 2.855719 2.367266 1.404838 2.500012 3.414485 12 H 3.944912 3.378368 2.165342 3.457640 4.423113 13 H 3.495359 3.805078 1.102335 2.209162 4.185191 14 H 2.211063 1.102534 3.792777 3.509687 2.636619 15 C 3.164893 2.949633 2.162806 2.785296 4.250372 16 C 2.882097 2.189529 2.890696 3.207895 3.930798 17 C 2.989639 2.754899 3.806553 3.569037 4.011347 18 C 3.422999 3.733650 2.924505 2.939859 4.511192 19 H 4.056035 3.722711 2.414339 3.458563 5.077201 20 H 3.608371 2.502364 3.532459 4.062374 4.532649 21 O 3.445875 3.188434 4.822817 4.372890 4.266400 22 O 4.175411 4.757041 3.445076 3.366894 5.166942 23 O 3.402925 3.680082 3.853194 3.495163 4.452924 6 7 8 9 10 6 H 0.000000 7 H 2.888284 0.000000 8 H 2.278871 1.794211 0.000000 9 C 3.370616 3.533710 3.854234 0.000000 10 H 4.326709 4.520662 4.952930 1.099636 0.000000 11 C 3.808276 3.013597 3.397141 1.417101 2.152395 12 H 4.906959 3.814174 4.304366 2.201927 2.492940 13 H 4.169675 2.596213 2.509403 3.428587 4.311973 14 H 2.451038 4.256111 4.133179 2.153703 2.593952 15 C 3.370552 3.843135 2.795232 3.039123 3.895504 16 C 2.975693 4.298609 3.415967 2.570632 3.285289 17 C 2.509166 4.656541 3.445232 3.664040 4.428037 18 C 3.215416 3.962053 2.367641 4.210659 5.174197 19 H 4.403878 4.385234 3.529247 3.432956 4.131198 20 H 3.820445 5.087536 4.428487 2.545142 2.894704 21 O 2.744739 5.373782 4.277640 4.294711 4.931890 22 O 3.939001 4.180978 2.503672 5.190902 6.195418 23 O 2.792434 4.541288 2.940135 4.521737 5.433720 11 12 13 14 15 11 C 0.000000 12 H 1.099982 0.000000 13 H 2.177715 2.495726 0.000000 14 H 3.379213 4.313417 4.867428 0.000000 15 C 2.656303 3.322859 2.530667 3.640048 0.000000 16 C 2.895224 3.691258 3.619770 2.526927 1.407647 17 C 4.118782 5.040051 4.522322 2.738196 2.333838 18 C 3.855181 4.613057 3.101343 4.316861 1.490341 19 H 2.739111 3.041960 2.415037 4.465309 1.093373 20 H 3.101932 3.695677 4.263168 2.611435 2.210993 21 O 5.022189 5.981478 5.629177 2.750378 3.538954 22 O 4.613745 5.284256 3.283404 5.413462 2.506144 23 O 4.591499 5.487193 4.298609 3.920034 2.361931 16 17 18 19 20 16 C 0.000000 17 C 1.485913 0.000000 18 C 2.324979 2.281597 0.000000 19 H 2.227614 3.335381 2.239538 0.000000 20 H 1.095153 2.266212 3.333596 2.649157 0.000000 21 O 2.501041 1.220375 3.405265 4.530513 2.980142 22 O 3.532794 3.405098 1.220736 2.944144 4.526445 23 O 2.353737 1.411112 1.411119 3.313519 3.331763 21 22 23 21 O 0.000000 22 O 4.429227 0.000000 23 O 2.238712 2.235268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948804 0.543044 1.512090 2 6 0 1.314644 1.321979 0.287112 3 6 0 1.424723 -1.374946 -0.014185 4 6 0 0.985256 -0.964685 1.340232 5 1 0 1.686352 0.831841 2.312815 6 1 0 -0.070307 0.857921 1.868947 7 1 0 1.700050 -1.413916 2.085232 8 1 0 -0.021880 -1.402196 1.581233 9 6 0 2.247758 0.843177 -0.577972 10 1 0 2.932435 1.448314 -1.189710 11 6 0 2.312048 -0.563133 -0.740258 12 1 0 2.970050 -1.026147 -1.490332 13 1 0 1.318307 -2.442417 -0.267805 14 1 0 1.017434 2.383696 0.288943 15 6 0 -0.314883 -0.701883 -1.108941 16 6 0 -0.266266 0.704867 -1.096339 17 6 0 -1.385126 1.182807 -0.243306 18 6 0 -1.475953 -1.096903 -0.262186 19 1 0 -0.021043 -1.339085 -1.947449 20 1 0 0.134927 1.305330 -1.919654 21 8 0 -1.728966 2.267739 0.197164 22 8 0 -1.926821 -2.156728 0.142395 23 8 0 -2.143257 0.067827 0.172977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199377 0.8874415 0.6792617 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9122915254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 -0.021627 -0.002039 0.006144 Ang= -2.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.443642457886E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9991 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 0.000433488 -0.005061016 -0.002221129 2 6 0.030406355 -0.012882153 -0.008981771 3 6 -0.016292018 -0.008248522 -0.001667262 4 6 0.001486128 -0.000387260 0.000753000 5 1 0.000544997 -0.001170185 -0.000856377 6 1 -0.000298788 -0.000517557 0.000437451 7 1 -0.000423414 -0.000595988 0.000509009 8 1 0.000221805 0.000791665 0.000616644 9 6 -0.032833630 0.036372856 0.020844391 10 1 0.002458272 -0.004080368 -0.006951645 11 6 0.011956927 0.002501536 0.003673540 12 1 -0.000212876 -0.003072762 -0.002592698 13 1 0.000191511 -0.000320182 0.001991175 14 1 0.000660597 -0.002359905 0.003220563 15 6 -0.001109189 -0.001587109 -0.006612767 16 6 -0.001324501 0.002370834 -0.008528078 17 6 0.000194067 0.001703907 0.002371415 18 6 0.001293413 -0.000455863 0.002399319 19 1 -0.000418188 0.000366923 0.002335712 20 1 0.003209276 -0.002671617 0.002283690 21 8 -0.000123533 0.000125875 -0.003320105 22 8 -0.000994928 -0.000386626 -0.002824192 23 8 0.000974227 -0.000436482 0.003120115 ------------------------------------------------------------------- Cartesian Forces: Max 0.036372856 RMS 0.008388285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032124395 RMS 0.003186857 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09743 -0.01251 0.00411 0.00525 0.00872 Eigenvalues --- 0.01034 0.01467 0.01528 0.01633 0.01843 Eigenvalues --- 0.01964 0.02114 0.02190 0.02734 0.02844 Eigenvalues --- 0.02925 0.03028 0.03328 0.03338 0.03538 Eigenvalues --- 0.03761 0.03862 0.04076 0.04114 0.04212 Eigenvalues --- 0.04599 0.04885 0.05340 0.05371 0.06062 Eigenvalues --- 0.06590 0.07125 0.07790 0.08773 0.09624 Eigenvalues --- 0.10835 0.11081 0.14148 0.15063 0.20944 Eigenvalues --- 0.25410 0.25903 0.27450 0.28281 0.30250 Eigenvalues --- 0.31248 0.31597 0.32118 0.32249 0.32458 Eigenvalues --- 0.32725 0.33736 0.34475 0.36396 0.36921 Eigenvalues --- 0.37106 0.37616 0.38713 0.46417 0.47717 Eigenvalues --- 0.69823 1.18895 1.19888 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56064 0.46098 0.23918 -0.21491 0.16996 R5 D91 R19 D75 D92 1 -0.16503 0.15895 -0.14704 -0.14432 0.13214 RFO step: Lambda0=5.599640437D-06 Lambda=-1.49246754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.05213476 RMS(Int)= 0.00277943 Iteration 2 RMS(Cart)= 0.00243215 RMS(Int)= 0.00143032 Iteration 3 RMS(Cart)= 0.00001255 RMS(Int)= 0.00143027 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00143027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82901 -0.00556 0.00000 -0.02116 -0.02052 2.80849 R2 2.86847 0.00212 0.00000 0.01340 0.01376 2.88223 R3 2.12839 -0.00024 0.00000 0.00047 0.00047 2.12885 R4 2.12549 -0.00034 0.00000 -0.00092 -0.00034 2.12515 R5 2.56914 0.03212 0.00000 0.12718 0.12741 2.69655 R6 2.08349 0.00120 0.00000 -0.00155 -0.00155 2.08193 R7 4.13761 0.00209 0.00000 0.01490 0.01202 4.14963 R8 4.72878 0.00122 0.00000 -0.01505 -0.01477 4.71401 R9 2.80030 0.00554 0.00000 0.02682 0.02664 2.82694 R10 2.65476 -0.01086 0.00000 -0.02885 -0.02916 2.62560 R11 2.08311 -0.00051 0.00000 0.00048 0.00048 2.08360 R12 4.08711 0.00417 0.00000 0.00870 0.01019 4.09730 R13 2.12774 0.00025 0.00000 0.00059 0.00059 2.12833 R14 2.12443 0.00019 0.00000 -0.00246 -0.00246 2.12197 R15 4.74164 0.00120 0.00000 0.07482 0.07505 4.81669 R16 2.07801 -0.00042 0.00000 0.00132 0.00132 2.07933 R17 2.67793 -0.01226 0.00000 -0.07874 -0.07879 2.59914 R18 2.07866 -0.00143 0.00000 0.00348 0.00348 2.08215 R19 2.66007 -0.00107 0.00000 -0.00131 -0.00087 2.65920 R20 2.81634 0.00074 0.00000 0.00169 0.00149 2.81783 R21 2.06618 0.00016 0.00000 -0.00071 -0.00071 2.06547 R22 2.80797 0.00005 0.00000 -0.00210 -0.00217 2.80580 R23 2.06954 -0.00291 0.00000 -0.01114 -0.01028 2.05926 R24 2.30618 0.00025 0.00000 0.00031 0.00031 2.30648 R25 2.66661 -0.00092 0.00000 -0.00141 -0.00154 2.66508 R26 2.30686 -0.00088 0.00000 -0.00028 -0.00028 2.30658 R27 2.66663 -0.00029 0.00000 -0.00292 -0.00350 2.66313 A1 2.00238 -0.00261 0.00000 -0.01802 -0.01768 1.98470 A2 1.86324 0.00085 0.00000 -0.00419 -0.00438 1.85885 A3 1.91280 0.00026 0.00000 0.01089 0.01083 1.92363 A4 1.89595 0.00027 0.00000 0.00215 0.00195 1.89791 A5 1.91320 0.00170 0.00000 0.00895 0.00861 1.92181 A6 1.87129 -0.00039 0.00000 0.00081 0.00116 1.87245 A7 2.10035 -0.00414 0.00000 -0.03166 -0.03102 2.06933 A8 2.01952 -0.00005 0.00000 -0.00026 -0.00136 2.01816 A9 1.76596 0.00165 0.00000 0.04121 0.04092 1.80688 A10 2.21797 0.00086 0.00000 0.03957 0.03829 2.25626 A11 2.12377 0.00406 0.00000 0.02207 0.02178 2.14555 A12 1.56505 -0.00158 0.00000 -0.02011 -0.01970 1.54535 A13 1.32852 0.00145 0.00000 -0.02950 -0.02925 1.29927 A14 1.64870 0.00072 0.00000 0.01478 0.01525 1.66395 A15 1.45130 -0.00002 0.00000 0.03388 0.03441 1.48571 A16 2.09407 0.00206 0.00000 -0.00415 -0.00334 2.09073 A17 2.03729 -0.00024 0.00000 -0.01362 -0.01352 2.02377 A18 1.70919 -0.00316 0.00000 -0.02871 -0.02955 1.67963 A19 2.09631 -0.00231 0.00000 -0.00271 -0.00511 2.09120 A20 1.63743 0.00373 0.00000 0.04704 0.04603 1.68347 A21 1.67825 0.00069 0.00000 0.03909 0.03981 1.71806 A22 1.96665 0.00230 0.00000 0.01142 0.01058 1.97723 A23 1.91413 -0.00015 0.00000 -0.00794 -0.00691 1.90722 A24 1.91854 -0.00113 0.00000 0.00223 0.00173 1.92027 A25 1.88182 -0.00146 0.00000 -0.00836 -0.00829 1.87353 A26 1.93251 -0.00003 0.00000 -0.00215 -0.00173 1.93078 A27 1.84587 0.00034 0.00000 0.00396 0.00383 1.84969 A28 1.81723 -0.00029 0.00000 -0.05124 -0.05273 1.76450 A29 2.19880 -0.00617 0.00000 -0.10677 -0.10762 2.09117 A30 2.04149 -0.00016 0.00000 0.01379 0.01294 2.05444 A31 2.04223 0.00625 0.00000 0.08926 0.08551 2.12773 A32 2.07787 0.00206 0.00000 0.00120 0.00069 2.07857 A33 2.07947 0.00177 0.00000 0.02249 0.02061 2.10008 A34 2.12111 -0.00391 0.00000 -0.03070 -0.03115 2.08996 A35 1.85323 0.00005 0.00000 -0.00379 -0.00592 1.84730 A36 1.83025 0.00198 0.00000 0.04257 0.04213 1.87238 A37 1.56146 -0.00196 0.00000 0.00071 0.00266 1.56411 A38 1.86158 -0.00138 0.00000 -0.00842 -0.00749 1.85410 A39 2.18952 0.00111 0.00000 0.00427 0.00379 2.19331 A40 2.08360 0.00047 0.00000 -0.01677 -0.01755 2.06605 A41 1.88837 -0.00030 0.00000 -0.01307 -0.01628 1.87209 A42 1.66121 -0.00117 0.00000 -0.08298 -0.08248 1.57872 A43 1.87609 0.00126 0.00000 0.00800 0.00628 1.88237 A44 2.15779 0.00097 0.00000 0.03799 0.03805 2.19584 A45 2.13066 -0.00189 0.00000 0.00639 0.00248 2.13313 A46 1.61787 0.00036 0.00000 0.04076 0.03886 1.65673 A47 1.52970 -0.00008 0.00000 -0.00317 -0.00199 1.52770 A48 1.50162 0.00016 0.00000 -0.08073 -0.08055 1.42107 A49 2.35365 0.00096 0.00000 0.00704 0.00614 2.35978 A50 1.89626 -0.00043 0.00000 -0.00486 -0.00364 1.89263 A51 2.03152 -0.00051 0.00000 -0.00399 -0.00478 2.02674 A52 2.35485 0.00010 0.00000 -0.00145 -0.00145 2.35340 A53 1.90165 0.00071 0.00000 0.00475 0.00454 1.90619 A54 2.02610 -0.00078 0.00000 -0.00260 -0.00262 2.02348 A55 1.88298 -0.00012 0.00000 0.00062 0.00010 1.88309 D1 -0.59394 0.00247 0.00000 -0.01615 -0.01529 -0.60923 D2 2.84105 0.00220 0.00000 0.01536 0.01605 2.85710 D3 1.08599 0.00052 0.00000 -0.02322 -0.02307 1.06291 D4 1.07090 0.00172 0.00000 -0.05763 -0.05860 1.01230 D5 1.50734 0.00180 0.00000 -0.02756 -0.02658 1.48076 D6 -1.34085 0.00154 0.00000 0.00395 0.00476 -1.33609 D7 -3.09591 -0.00015 0.00000 -0.03463 -0.03437 -3.13028 D8 -3.11100 0.00105 0.00000 -0.06904 -0.06990 3.10229 D9 -2.75468 0.00194 0.00000 -0.02336 -0.02211 -2.77679 D10 0.68031 0.00167 0.00000 0.00815 0.00923 0.68954 D11 -1.07475 -0.00002 0.00000 -0.03043 -0.02990 -1.10465 D12 -1.08984 0.00118 0.00000 -0.06485 -0.06543 -1.15526 D13 0.03276 0.00086 0.00000 0.00913 0.00918 0.04194 D14 2.12905 0.00041 0.00000 0.00055 0.00080 2.12985 D15 -2.13175 0.00009 0.00000 0.00205 0.00243 -2.12932 D16 -2.05036 0.00126 0.00000 0.02457 0.02459 -2.02576 D17 0.04594 0.00082 0.00000 0.01599 0.01621 0.06215 D18 2.06832 0.00049 0.00000 0.01748 0.01784 2.08616 D19 2.19328 0.00062 0.00000 0.01738 0.01720 2.21049 D20 -1.99361 0.00018 0.00000 0.00880 0.00882 -1.98479 D21 0.02878 -0.00015 0.00000 0.01029 0.01045 0.03922 D22 0.68079 -0.00028 0.00000 -0.05591 -0.05502 0.62576 D23 -1.53135 0.00167 0.00000 -0.04700 -0.04629 -1.57764 D24 2.69683 0.00065 0.00000 -0.05482 -0.05397 2.64286 D25 -2.59580 -0.00132 0.00000 -0.07701 -0.07268 -2.66849 D26 0.58647 0.00095 0.00000 0.03370 0.03404 0.62051 D27 0.23458 -0.00184 0.00000 -0.11498 -0.11129 0.12329 D28 -2.86633 0.00042 0.00000 -0.00427 -0.00457 -2.87090 D29 1.89340 -0.00177 0.00000 -0.10898 -0.10480 1.78860 D30 -1.20751 0.00049 0.00000 0.00173 0.00193 -1.20559 D31 1.50399 -0.00265 0.00000 -0.10362 -0.09936 1.40463 D32 -1.59692 -0.00039 0.00000 0.00710 0.00736 -1.58955 D33 -0.89680 -0.00101 0.00000 0.09390 0.09384 -0.80295 D34 1.02890 -0.00017 0.00000 0.06777 0.06837 1.09726 D35 1.21361 -0.00543 0.00000 0.06147 0.06153 1.27514 D36 3.13930 -0.00459 0.00000 0.03534 0.03606 -3.10783 D37 -2.94445 -0.00146 0.00000 0.08246 0.08215 -2.86230 D38 -1.01876 -0.00062 0.00000 0.05633 0.05667 -0.96208 D39 0.52143 0.00260 0.00000 0.02639 0.02668 0.54810 D40 -1.59338 0.00234 0.00000 0.03486 0.03440 -1.55898 D41 2.67820 0.00278 0.00000 0.03604 0.03545 2.71365 D42 -2.97137 0.00062 0.00000 -0.03661 -0.03531 -3.00668 D43 1.19700 0.00036 0.00000 -0.02814 -0.02758 1.16942 D44 -0.81459 0.00080 0.00000 -0.02696 -0.02654 -0.84114 D45 -1.20801 -0.00035 0.00000 -0.01063 -0.00878 -1.21679 D46 2.96037 -0.00061 0.00000 -0.00216 -0.00105 2.95932 D47 0.94877 -0.00017 0.00000 -0.00098 -0.00001 0.94876 D48 -0.57470 -0.00001 0.00000 -0.01838 -0.01783 -0.59253 D49 2.66965 0.00115 0.00000 0.05933 0.06246 2.73211 D50 2.93001 0.00157 0.00000 0.04896 0.04823 2.97824 D51 -0.10882 0.00274 0.00000 0.12667 0.12852 0.01970 D52 1.19553 -0.00109 0.00000 -0.02440 -0.02535 1.17018 D53 -1.84330 0.00008 0.00000 0.05332 0.05494 -1.78836 D54 1.23542 -0.00015 0.00000 0.09001 0.09020 1.32562 D55 -0.73156 0.00053 0.00000 0.08287 0.08296 -0.64860 D56 -2.83192 0.00034 0.00000 0.09401 0.09394 -2.73798 D57 -0.87634 -0.00250 0.00000 0.08937 0.08977 -0.78657 D58 -2.84332 -0.00182 0.00000 0.08222 0.08253 -2.76079 D59 1.33951 -0.00201 0.00000 0.09337 0.09351 1.43302 D60 -2.98568 -0.00087 0.00000 0.07878 0.07835 -2.90734 D61 1.33053 -0.00020 0.00000 0.07164 0.07110 1.40163 D62 -0.76984 -0.00038 0.00000 0.08278 0.08209 -0.68775 D63 0.07601 0.00034 0.00000 0.09596 0.09548 0.17149 D64 -2.27685 -0.00062 0.00000 0.08944 0.08915 -2.18770 D65 1.97001 -0.00010 0.00000 0.08661 0.08543 2.05545 D66 0.00110 -0.00054 0.00000 -0.00701 -0.00759 -0.00648 D67 3.03739 -0.00138 0.00000 -0.08334 -0.08425 2.95314 D68 -3.10354 0.00179 0.00000 0.09808 0.10615 -2.99739 D69 -0.06725 0.00096 0.00000 0.02175 0.02949 -0.03777 D70 -0.16552 -0.00273 0.00000 -0.11720 -0.11608 -0.28160 D71 -1.94098 -0.00181 0.00000 -0.02216 -0.02044 -1.96142 D72 1.69889 -0.00190 0.00000 -0.12369 -0.12403 1.57487 D73 1.77964 -0.00107 0.00000 -0.07442 -0.07435 1.70529 D74 0.00418 -0.00014 0.00000 0.02063 0.02129 0.02548 D75 -2.63913 -0.00023 0.00000 -0.08091 -0.08230 -2.72143 D76 -1.93224 -0.00070 0.00000 -0.11702 -0.11653 -2.04877 D77 2.57548 0.00022 0.00000 -0.02198 -0.02089 2.55459 D78 -0.06783 0.00014 0.00000 -0.12351 -0.12448 -0.19231 D79 -1.08088 -0.00081 0.00000 -0.03120 -0.03253 -1.11341 D80 2.02101 0.00019 0.00000 -0.00750 -0.00997 2.01104 D81 -3.04191 -0.00116 0.00000 -0.04192 -0.04111 -3.08302 D82 0.05998 -0.00016 0.00000 -0.01822 -0.01855 0.04143 D83 0.62873 -0.00180 0.00000 -0.01038 -0.01058 0.61815 D84 -2.55256 -0.00080 0.00000 0.01332 0.01198 -2.54059 D85 -0.48947 0.00117 0.00000 -0.04491 -0.04384 -0.53331 D86 1.07017 0.00145 0.00000 -0.00859 -0.00728 1.06289 D87 -2.00310 0.00089 0.00000 0.02680 0.02846 -1.97464 D88 1.44672 0.00069 0.00000 -0.08804 -0.08948 1.35724 D89 3.00636 0.00096 0.00000 -0.05172 -0.05292 2.95344 D90 -0.06692 0.00041 0.00000 -0.01633 -0.01718 -0.08409 D91 -2.18373 0.00175 0.00000 0.02254 0.02189 -2.16184 D92 -0.62409 0.00202 0.00000 0.05886 0.05845 -0.56564 D93 2.58583 0.00146 0.00000 0.09425 0.09419 2.68002 D94 -1.49294 -0.00102 0.00000 -0.01176 -0.00973 -1.50267 D95 0.10426 -0.00056 0.00000 0.00451 0.00508 0.10934 D96 -2.98328 -0.00106 0.00000 0.03201 0.03263 -2.95065 D97 -0.10201 0.00039 0.00000 0.00774 0.00770 -0.09431 D98 3.00828 0.00119 0.00000 0.02641 0.02549 3.03377 Item Value Threshold Converged? Maximum Force 0.032124 0.000450 NO RMS Force 0.003187 0.000300 NO Maximum Displacement 0.208286 0.001800 NO RMS Displacement 0.052372 0.001200 NO Predicted change in Energy=-9.159674D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.684293 0.955131 -0.166562 2 6 0 0.497924 0.250921 -0.719166 3 6 0 0.125037 2.923273 -0.418190 4 6 0 1.492541 2.461597 -0.024928 5 1 0 1.870187 0.516350 0.854227 6 1 0 2.592089 0.738165 -0.793868 7 1 0 1.650355 2.757011 1.050384 8 1 0 2.278434 3.006253 -0.613673 9 6 0 -0.801461 0.727808 -0.372224 10 1 0 -1.655239 0.033724 -0.365627 11 6 0 -0.967255 2.085661 -0.229076 12 1 0 -1.981758 2.506066 -0.139305 13 1 0 -0.022166 4.015193 -0.460016 14 1 0 0.681128 -0.768158 -1.095574 15 6 0 0.352614 2.551336 -2.542090 16 6 0 0.239919 1.157850 -2.702305 17 6 0 1.565586 0.639575 -3.124826 18 6 0 1.756142 2.900459 -2.904987 19 1 0 -0.433981 3.282072 -2.746884 20 1 0 -0.683774 0.609838 -2.886545 21 8 0 2.065828 -0.467685 -3.240794 22 8 0 2.415681 3.927512 -2.902584 23 8 0 2.430820 1.735643 -3.322172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486188 0.000000 3 C 2.523525 2.714976 0.000000 4 C 1.525211 2.521571 1.495951 0.000000 5 H 1.126542 2.104549 3.233864 2.167837 0.000000 6 H 1.124580 2.151398 3.316953 2.184146 1.812888 7 H 2.174599 3.277178 2.123899 1.126264 2.259948 8 H 2.181746 3.282255 2.163844 1.122897 2.919077 9 C 2.504585 1.426952 2.383396 2.896392 2.947304 10 H 3.470028 2.192778 3.394354 3.989883 3.761596 11 C 2.883177 2.398584 1.389409 2.496718 3.418678 12 H 3.980712 3.401579 2.165738 3.476465 4.447871 13 H 3.515977 3.808858 1.102591 2.212984 4.189289 14 H 2.199801 1.101711 3.794041 3.497998 2.620219 15 C 3.156639 2.938720 2.168197 2.764704 4.240184 16 C 2.925288 2.195889 2.889135 3.230661 3.964621 17 C 2.977414 2.660479 3.823132 3.596452 3.992597 18 C 3.359827 3.658001 2.974085 2.925205 4.452940 19 H 4.069373 3.764035 2.421581 3.434197 5.091798 20 H 3.622883 2.494547 3.478353 4.044035 4.530435 21 O 3.408941 3.055049 4.819996 4.387613 4.216136 22 O 4.105581 4.686409 3.525303 3.358869 5.103648 23 O 3.335323 3.565968 3.893612 3.504168 4.386718 6 7 8 9 10 6 H 0.000000 7 H 2.892035 0.000000 8 H 2.296753 1.796020 0.000000 9 C 3.419659 3.486098 3.838667 0.000000 10 H 4.326595 4.510913 4.936724 1.100333 0.000000 11 C 3.847552 2.989918 3.395571 1.375406 2.168505 12 H 4.947120 3.830219 4.315605 2.146987 2.504059 13 H 4.205318 2.581019 2.516810 3.379632 4.304409 14 H 2.451898 4.239263 4.126717 2.226931 2.575743 15 C 3.370328 3.825219 2.763064 3.060304 3.886751 16 C 3.057936 4.316170 3.454639 2.588182 3.211751 17 C 2.548880 4.682211 3.523522 3.631462 4.284151 18 C 3.135466 3.959384 2.352467 4.204359 5.128746 19 H 4.409402 4.363415 3.461772 3.506895 4.208755 20 H 3.889350 5.055485 4.436602 2.519837 2.762369 21 O 2.778213 5.383817 4.360643 4.228385 4.729095 22 O 3.827498 4.193060 2.471168 5.195270 6.178198 23 O 2.722736 4.557583 2.995603 4.490609 5.322928 11 12 13 14 15 11 C 0.000000 12 H 1.101824 0.000000 13 H 2.160931 2.494057 0.000000 14 H 3.407677 4.327350 4.876372 0.000000 15 C 2.703505 3.350331 2.572619 3.635845 0.000000 16 C 2.904301 3.650001 3.641560 2.546715 1.407186 17 C 4.109965 4.998077 4.584426 2.623326 2.337886 18 C 3.904008 4.666523 3.222249 4.229465 1.491131 19 H 2.838157 3.130059 2.436560 4.513829 1.092999 20 H 3.052959 3.581588 4.233464 2.639964 2.227592 21 O 4.978916 5.902998 5.673503 2.570923 3.540872 22 O 4.688744 5.384579 3.452090 5.321962 2.506005 23 O 4.608326 5.495001 4.405159 3.779970 2.364915 16 17 18 19 20 16 C 0.000000 17 C 1.484765 0.000000 18 C 2.318771 2.279526 0.000000 19 H 2.229001 3.335251 2.228736 0.000000 20 H 1.089711 2.262141 3.346711 2.687515 0.000000 21 O 2.503253 1.220539 3.398980 4.533615 2.974367 22 O 3.527759 3.403320 1.220589 2.925989 4.540247 23 O 2.349070 1.410298 1.409266 3.305977 3.340345 21 22 23 21 O 0.000000 22 O 4.422052 0.000000 23 O 2.234837 2.231720 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881016 0.490094 1.546529 2 6 0 1.203964 1.322709 0.358585 3 6 0 1.493587 -1.341233 -0.078025 4 6 0 1.010869 -1.009189 1.298419 5 1 0 1.608635 0.787815 2.353392 6 1 0 -0.151201 0.731989 1.921624 7 1 0 1.750792 -1.444024 2.027735 8 1 0 0.033109 -1.519789 1.508588 9 6 0 2.232762 0.880001 -0.525595 10 1 0 2.798666 1.614622 -1.117893 11 6 0 2.357861 -0.473692 -0.734425 12 1 0 3.014049 -0.844509 -1.538122 13 1 0 1.477854 -2.409571 -0.350264 14 1 0 0.860866 2.368725 0.402209 15 6 0 -0.307186 -0.722151 -1.114864 16 6 0 -0.275432 0.684555 -1.133419 17 6 0 -1.377446 1.176166 -0.268312 18 6 0 -1.465489 -1.101626 -0.255909 19 1 0 -0.042903 -1.376651 -1.949388 20 1 0 0.171481 1.302041 -1.912168 21 8 0 -1.699182 2.259496 0.192768 22 8 0 -1.928761 -2.156360 0.147516 23 8 0 -2.128105 0.066307 0.171764 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213659 0.8914611 0.6839716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3465386196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.008952 0.003051 -0.006913 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.443134990470E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9991 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 -0.001208474 0.003179097 0.000004654 2 6 -0.028508723 0.013421291 0.003168502 3 6 0.014229579 0.005090262 -0.002095013 4 6 -0.003907957 -0.000236933 0.001361017 5 1 0.001590637 -0.000348524 -0.000405198 6 1 -0.000571252 0.000307396 0.000209640 7 1 -0.000132091 -0.000713659 -0.000056236 8 1 -0.000083035 0.000660160 0.000713179 9 6 0.029698377 -0.033674453 -0.007669156 10 1 0.000639998 0.001024108 -0.001030419 11 6 -0.010581327 0.014072675 0.001660875 12 1 0.000330261 0.000731721 0.001212639 13 1 0.001080781 -0.000291069 -0.000982035 14 1 -0.004087658 -0.001022163 0.003131627 15 6 -0.002829063 0.002334148 -0.003628908 16 6 0.003145665 -0.006718805 0.004631525 17 6 0.001073222 0.003907696 0.001666806 18 6 0.000574943 0.001260487 0.000883590 19 1 -0.001601959 0.000151618 0.002867203 20 1 -0.000142380 -0.001489993 -0.001334953 21 8 -0.000503539 -0.001498046 -0.004847386 22 8 -0.000340020 0.000623817 -0.001871104 23 8 0.002134015 -0.000770830 0.002409152 ------------------------------------------------------------------- Cartesian Forces: Max 0.033674453 RMS 0.007491017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028822846 RMS 0.002937329 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09760 -0.00096 0.00419 0.00554 0.00708 Eigenvalues --- 0.01032 0.01477 0.01557 0.01636 0.01858 Eigenvalues --- 0.01973 0.02135 0.02213 0.02762 0.02838 Eigenvalues --- 0.02930 0.03043 0.03333 0.03363 0.03551 Eigenvalues --- 0.03813 0.03865 0.04108 0.04158 0.04209 Eigenvalues --- 0.04943 0.04964 0.05382 0.05512 0.06578 Eigenvalues --- 0.06675 0.07135 0.07793 0.08800 0.09642 Eigenvalues --- 0.10848 0.11124 0.14210 0.15094 0.21485 Eigenvalues --- 0.25609 0.26082 0.28261 0.29021 0.30258 Eigenvalues --- 0.31409 0.31623 0.32119 0.32253 0.32586 Eigenvalues --- 0.32732 0.33868 0.34509 0.36405 0.37050 Eigenvalues --- 0.37121 0.38721 0.40005 0.46635 0.47709 Eigenvalues --- 0.69861 1.18895 1.19893 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 -0.55854 -0.45746 -0.23426 0.21811 -0.16525 D91 D75 R5 R19 D72 1 -0.15895 0.15626 0.15561 0.14653 0.14074 RFO step: Lambda0=2.311473618D-04 Lambda=-7.17706203D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.09055949 RMS(Int)= 0.00478972 Iteration 2 RMS(Cart)= 0.00533282 RMS(Int)= 0.00211850 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00211849 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80849 0.00329 0.00000 0.00292 0.00282 2.81131 R2 2.88223 -0.00029 0.00000 -0.00404 -0.00358 2.87865 R3 2.12885 0.00003 0.00000 -0.00004 -0.00004 2.12881 R4 2.12515 0.00056 0.00000 -0.00415 -0.00184 2.12331 R5 2.69655 -0.02882 0.00000 -0.03293 -0.03254 2.66401 R6 2.08193 -0.00080 0.00000 -0.00066 -0.00066 2.08127 R7 4.14963 -0.00004 0.00000 -0.00736 -0.01491 4.13472 R8 4.71401 -0.00119 0.00000 -0.05079 -0.04916 4.66485 R9 2.82694 -0.00556 0.00000 -0.00890 -0.00743 2.81951 R10 2.62560 0.00623 0.00000 -0.00097 -0.00146 2.62414 R11 2.08360 -0.00040 0.00000 -0.00044 -0.00044 2.08316 R12 4.09730 -0.00217 0.00000 0.03372 0.03459 4.13189 R13 2.12833 -0.00026 0.00000 -0.00019 -0.00019 2.12814 R14 2.12197 -0.00011 0.00000 0.00119 0.00119 2.12316 R15 4.81669 0.00073 0.00000 -0.12677 -0.12449 4.69220 R16 2.07933 -0.00115 0.00000 -0.00069 -0.00069 2.07864 R17 2.59914 0.01944 0.00000 0.02069 0.02058 2.61972 R18 2.08215 0.00007 0.00000 -0.00086 -0.00086 2.08129 R19 2.65920 0.00420 0.00000 0.00218 0.00169 2.66088 R20 2.81783 0.00108 0.00000 -0.00455 -0.00527 2.81256 R21 2.06547 0.00072 0.00000 -0.00108 -0.00108 2.06439 R22 2.80580 0.00066 0.00000 0.00584 0.00469 2.81049 R23 2.05926 0.00214 0.00000 -0.00038 0.00205 2.06131 R24 2.30648 0.00161 0.00000 -0.00019 -0.00019 2.30630 R25 2.66508 0.00052 0.00000 -0.00203 -0.00137 2.66371 R26 2.30658 0.00034 0.00000 -0.00001 -0.00001 2.30657 R27 2.66313 0.00032 0.00000 0.00247 0.00229 2.66542 A1 1.98470 0.00275 0.00000 0.00216 0.00114 1.98584 A2 1.85885 -0.00098 0.00000 0.00750 0.00726 1.86612 A3 1.92363 0.00008 0.00000 -0.00357 -0.00319 1.92044 A4 1.89791 -0.00024 0.00000 -0.00140 0.00012 1.89803 A5 1.92181 -0.00195 0.00000 0.00422 0.00273 1.92454 A6 1.87245 0.00024 0.00000 -0.00960 -0.00857 1.86388 A7 2.06933 0.00206 0.00000 0.00651 0.00804 2.07737 A8 2.01816 0.00142 0.00000 0.00541 0.00536 2.02352 A9 1.80688 -0.00196 0.00000 -0.03982 -0.04164 1.76524 A10 2.25626 -0.00130 0.00000 -0.02649 -0.03464 2.22162 A11 2.14555 -0.00392 0.00000 -0.01510 -0.01610 2.12944 A12 1.54535 0.00222 0.00000 0.04612 0.04585 1.59120 A13 1.29927 0.00084 0.00000 0.09262 0.09420 1.39347 A14 1.66395 0.00052 0.00000 -0.00058 0.00025 1.66420 A15 1.48571 -0.00033 0.00000 -0.06372 -0.06183 1.42387 A16 2.09073 -0.00178 0.00000 0.00301 0.00435 2.09507 A17 2.02377 0.00052 0.00000 0.00053 0.00016 2.02394 A18 1.67963 0.00239 0.00000 0.02938 0.02615 1.70579 A19 2.09120 0.00134 0.00000 0.01234 0.01101 2.10221 A20 1.68347 -0.00233 0.00000 -0.03812 -0.03942 1.64404 A21 1.71806 -0.00019 0.00000 -0.02849 -0.02495 1.69311 A22 1.97723 -0.00097 0.00000 0.00260 0.00193 1.97917 A23 1.90722 -0.00033 0.00000 -0.00057 0.00090 1.90812 A24 1.92027 0.00097 0.00000 -0.00020 -0.00122 1.91905 A25 1.87353 0.00124 0.00000 -0.00006 0.00037 1.87390 A26 1.93078 -0.00063 0.00000 -0.00274 -0.00274 1.92804 A27 1.84969 -0.00025 0.00000 0.00090 0.00079 1.85048 A28 1.76450 0.00114 0.00000 0.06160 0.05603 1.82053 A29 2.09117 -0.00055 0.00000 0.02865 0.02850 2.11967 A30 2.05444 0.00134 0.00000 0.00339 0.00312 2.05756 A31 2.12773 -0.00078 0.00000 -0.02622 -0.02684 2.10089 A32 2.07857 -0.00361 0.00000 -0.00267 -0.00380 2.07476 A33 2.10008 0.00105 0.00000 -0.00601 -0.00590 2.09419 A34 2.08996 0.00257 0.00000 0.01535 0.01537 2.10533 A35 1.84730 0.00070 0.00000 0.01894 0.01226 1.85956 A36 1.87238 -0.00164 0.00000 -0.07657 -0.07598 1.79640 A37 1.56411 0.00013 0.00000 -0.01490 -0.00983 1.55428 A38 1.85410 0.00038 0.00000 0.00881 0.01013 1.86423 A39 2.19331 -0.00002 0.00000 0.00112 0.00015 2.19346 A40 2.06605 0.00003 0.00000 0.03156 0.02942 2.09547 A41 1.87209 -0.00004 0.00000 0.01969 0.01341 1.88550 A42 1.57872 0.00277 0.00000 0.10497 0.10411 1.68283 A43 1.88237 -0.00180 0.00000 -0.00952 -0.01054 1.87184 A44 2.19584 0.00077 0.00000 -0.00832 -0.00845 2.18739 A45 2.13313 0.00057 0.00000 -0.01852 -0.02073 2.11240 A46 1.65673 -0.00177 0.00000 -0.02227 -0.02833 1.62840 A47 1.52770 0.00233 0.00000 -0.03068 -0.02797 1.49973 A48 1.42107 0.00002 0.00000 0.11743 0.11941 1.54047 A49 2.35978 -0.00071 0.00000 -0.00429 -0.00516 2.35462 A50 1.89263 0.00146 0.00000 0.00667 0.00693 1.89956 A51 2.02674 -0.00068 0.00000 0.00151 0.00112 2.02787 A52 2.35340 0.00007 0.00000 0.00147 0.00196 2.35536 A53 1.90619 -0.00002 0.00000 -0.00206 -0.00302 1.90317 A54 2.02348 -0.00005 0.00000 0.00051 0.00092 2.02440 A55 1.88309 0.00013 0.00000 -0.00007 -0.00036 1.88272 D1 -0.60923 -0.00192 0.00000 0.00748 0.00779 -0.60143 D2 2.85710 0.00022 0.00000 0.02040 0.01939 2.87649 D3 1.06291 0.00019 0.00000 0.04092 0.03989 1.10281 D4 1.01230 0.00026 0.00000 0.12886 0.12684 1.13914 D5 1.48076 -0.00124 0.00000 0.01208 0.01357 1.49433 D6 -1.33609 0.00090 0.00000 0.02500 0.02517 -1.31093 D7 -3.13028 0.00087 0.00000 0.04552 0.04567 -3.08461 D8 3.10229 0.00094 0.00000 0.13346 0.13262 -3.04828 D9 -2.77679 -0.00146 0.00000 0.00308 0.00583 -2.77096 D10 0.68954 0.00069 0.00000 0.01600 0.01743 0.70697 D11 -1.10465 0.00065 0.00000 0.03652 0.03793 -1.06672 D12 -1.15526 0.00072 0.00000 0.12446 0.12488 -1.03038 D13 0.04194 -0.00126 0.00000 0.00576 0.00526 0.04721 D14 2.12985 -0.00054 0.00000 0.00697 0.00761 2.13746 D15 -2.12932 -0.00048 0.00000 0.00761 0.00838 -2.12094 D16 -2.02576 -0.00159 0.00000 -0.00406 -0.00469 -2.03045 D17 0.06215 -0.00087 0.00000 -0.00286 -0.00234 0.05980 D18 2.08616 -0.00080 0.00000 -0.00221 -0.00157 2.08459 D19 2.21049 -0.00063 0.00000 0.00595 0.00403 2.21452 D20 -1.98479 0.00009 0.00000 0.00716 0.00638 -1.97841 D21 0.03922 0.00015 0.00000 0.00780 0.00715 0.04638 D22 0.62576 0.00116 0.00000 0.09086 0.09252 0.71829 D23 -1.57764 -0.00103 0.00000 0.08759 0.09139 -1.48625 D24 2.64286 0.00018 0.00000 0.09255 0.09473 2.73759 D25 -2.66849 -0.00057 0.00000 0.02354 0.02261 -2.64587 D26 0.62051 -0.00061 0.00000 -0.01746 -0.01722 0.60329 D27 0.12329 -0.00172 0.00000 0.01405 0.01487 0.13816 D28 -2.87090 -0.00176 0.00000 -0.02694 -0.02496 -2.89586 D29 1.78860 0.00020 0.00000 0.04271 0.04343 1.83203 D30 -1.20559 0.00016 0.00000 0.00172 0.00360 -1.20199 D31 1.40463 0.00040 0.00000 0.00970 0.01280 1.41743 D32 -1.58955 0.00035 0.00000 -0.03129 -0.02704 -1.61659 D33 -0.80295 0.00015 0.00000 -0.16911 -0.16933 -0.97228 D34 1.09726 -0.00084 0.00000 -0.14212 -0.14073 0.95653 D35 1.27514 0.00266 0.00000 -0.15450 -0.15462 1.12052 D36 -3.10783 0.00167 0.00000 -0.12751 -0.12602 3.04934 D37 -2.86230 -0.00106 0.00000 -0.16532 -0.16579 -3.02809 D38 -0.96208 -0.00204 0.00000 -0.13833 -0.13719 -1.09927 D39 0.54810 -0.00072 0.00000 -0.01802 -0.01719 0.53091 D40 -1.55898 -0.00056 0.00000 -0.01887 -0.01977 -1.57875 D41 2.71365 -0.00063 0.00000 -0.01847 -0.01948 2.69416 D42 -3.00668 -0.00018 0.00000 0.02511 0.02690 -2.97978 D43 1.16942 -0.00002 0.00000 0.02425 0.02433 1.19375 D44 -0.84114 -0.00010 0.00000 0.02465 0.02461 -0.81653 D45 -1.21679 0.00097 0.00000 0.00829 0.01231 -1.20447 D46 2.95932 0.00113 0.00000 0.00743 0.00973 2.96905 D47 0.94876 0.00105 0.00000 0.00783 0.01002 0.95878 D48 -0.59253 -0.00040 0.00000 0.01078 0.01045 -0.58209 D49 2.73211 -0.00073 0.00000 -0.03235 -0.03053 2.70158 D50 2.97824 -0.00072 0.00000 -0.03111 -0.03299 2.94525 D51 0.01970 -0.00105 0.00000 -0.07424 -0.07397 -0.05427 D52 1.17018 0.00060 0.00000 0.02289 0.01817 1.18834 D53 -1.78836 0.00027 0.00000 -0.02023 -0.02281 -1.81118 D54 1.32562 -0.00163 0.00000 -0.15578 -0.15534 1.17028 D55 -0.64860 -0.00166 0.00000 -0.14070 -0.13929 -0.78789 D56 -2.73798 -0.00146 0.00000 -0.15591 -0.15616 -2.89414 D57 -0.78657 0.00018 0.00000 -0.15722 -0.15671 -0.94328 D58 -2.76079 0.00015 0.00000 -0.14214 -0.14066 -2.90145 D59 1.43302 0.00035 0.00000 -0.15735 -0.15753 1.27548 D60 -2.90734 -0.00060 0.00000 -0.15435 -0.15472 -3.06205 D61 1.40163 -0.00063 0.00000 -0.13928 -0.13867 1.26296 D62 -0.68775 -0.00043 0.00000 -0.15448 -0.15554 -0.84329 D63 0.17149 -0.00156 0.00000 -0.17169 -0.17123 0.00025 D64 -2.18770 -0.00099 0.00000 -0.16440 -0.16506 -2.35275 D65 2.05545 0.00015 0.00000 -0.15714 -0.15676 1.89869 D66 -0.00648 0.00007 0.00000 0.00656 0.00667 0.00019 D67 2.95314 0.00024 0.00000 0.04717 0.04564 2.99878 D68 -2.99739 0.00000 0.00000 -0.04033 -0.03765 -3.03504 D69 -0.03777 0.00017 0.00000 0.00028 0.00131 -0.03645 D70 -0.28160 0.00316 0.00000 0.17859 0.17907 -0.10253 D71 -1.96142 0.00073 0.00000 0.05868 0.06199 -1.89943 D72 1.57487 0.00192 0.00000 0.15807 0.15868 1.73355 D73 1.70529 0.00178 0.00000 0.10432 0.10302 1.80832 D74 0.02548 -0.00064 0.00000 -0.01559 -0.01405 0.01142 D75 -2.72143 0.00054 0.00000 0.08381 0.08264 -2.63879 D76 -2.04877 0.00244 0.00000 0.18260 0.18218 -1.86660 D77 2.55459 0.00002 0.00000 0.06269 0.06510 2.61969 D78 -0.19231 0.00121 0.00000 0.16209 0.16179 -0.03052 D79 -1.11341 -0.00039 0.00000 -0.00747 -0.01151 -1.12492 D80 2.01104 0.00008 0.00000 -0.01336 -0.02040 1.99064 D81 -3.08302 -0.00063 0.00000 0.00113 0.00338 -3.07964 D82 0.04143 -0.00016 0.00000 -0.00476 -0.00551 0.03592 D83 0.61815 -0.00120 0.00000 -0.05848 -0.05877 0.55938 D84 -2.54059 -0.00073 0.00000 -0.06437 -0.06766 -2.60824 D85 -0.53331 0.00000 0.00000 0.09199 0.09628 -0.43703 D86 1.06289 0.00146 0.00000 0.02534 0.02793 1.09082 D87 -1.97464 0.00050 0.00000 -0.02496 -0.02077 -1.99542 D88 1.35724 0.00070 0.00000 0.14759 0.14596 1.50320 D89 2.95344 0.00215 0.00000 0.08095 0.07761 3.03105 D90 -0.08409 0.00119 0.00000 0.03065 0.02891 -0.05519 D91 -2.16184 -0.00035 0.00000 0.05523 0.05751 -2.10432 D92 -0.56564 0.00110 0.00000 -0.01142 -0.01084 -0.57647 D93 2.68002 0.00014 0.00000 -0.06172 -0.05954 2.62048 D94 -1.50267 0.00090 0.00000 -0.04688 -0.04118 -1.54385 D95 0.10934 -0.00118 0.00000 -0.03301 -0.03186 0.07748 D96 -2.95065 -0.00190 0.00000 -0.07198 -0.06978 -3.02043 D97 -0.09431 0.00091 0.00000 0.02407 0.02378 -0.07052 D98 3.03377 0.00129 0.00000 0.01944 0.01681 3.05058 Item Value Threshold Converged? Maximum Force 0.028823 0.000450 NO RMS Force 0.002937 0.000300 NO Maximum Displacement 0.385054 0.001800 NO RMS Displacement 0.089687 0.001200 NO Predicted change in Energy=-5.007598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642117 0.892909 -0.152975 2 6 0 0.418830 0.235149 -0.685995 3 6 0 0.181731 2.928720 -0.425909 4 6 0 1.525289 2.407495 -0.039519 5 1 0 1.823203 0.465800 0.873588 6 1 0 2.532119 0.617127 -0.780939 7 1 0 1.711829 2.716849 1.027132 8 1 0 2.328729 2.900862 -0.650574 9 6 0 -0.843458 0.771412 -0.359804 10 1 0 -1.740789 0.137225 -0.309449 11 6 0 -0.949546 2.147552 -0.230203 12 1 0 -1.934471 2.625507 -0.109792 13 1 0 0.095866 4.024272 -0.513013 14 1 0 0.540796 -0.804982 -1.026946 15 6 0 0.304098 2.499694 -2.566412 16 6 0 0.316069 1.097484 -2.694266 17 6 0 1.687630 0.704655 -3.114280 18 6 0 1.667978 2.976239 -2.924047 19 1 0 -0.561292 3.146732 -2.727146 20 1 0 -0.547282 0.479520 -2.944439 21 8 0 2.269590 -0.356366 -3.272493 22 8 0 2.226847 4.061298 -2.935757 23 8 0 2.457059 1.870443 -3.303546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487679 0.000000 3 C 2.520268 2.716466 0.000000 4 C 1.523317 2.522156 1.492019 0.000000 5 H 1.126519 2.111341 3.232507 2.166264 0.000000 6 H 1.123609 2.149630 3.315695 2.183765 1.806356 7 H 2.173539 3.281081 2.120712 1.126162 2.259027 8 H 2.179660 3.279481 2.158900 1.123528 2.916874 9 C 2.497123 1.409734 2.389427 2.896604 2.953935 10 H 3.469812 2.194386 3.391473 3.986760 3.769558 11 C 2.880419 2.395305 1.388636 2.495744 3.425606 12 H 3.974387 3.403506 2.161060 3.467335 4.444264 13 H 3.510834 3.806795 1.102358 2.209393 4.191549 14 H 2.204443 1.101360 3.798777 3.502035 2.621351 15 C 3.193232 2.945725 2.186502 2.808024 4.275278 16 C 2.873746 2.187998 2.918376 3.197816 3.924291 17 C 2.967632 2.779723 3.800203 3.518548 3.997314 18 C 3.466955 3.752709 2.907213 2.943524 4.555045 19 H 4.069532 3.688395 2.428025 3.481901 5.083158 20 H 3.571642 2.468533 3.587901 4.056008 4.494075 21 O 3.418450 3.234991 4.822239 4.317990 4.250318 22 O 4.257285 4.792679 3.429952 3.408143 5.253727 23 O 3.397911 3.698667 3.818097 3.436640 4.452330 6 7 8 9 10 6 H 0.000000 7 H 2.889781 0.000000 8 H 2.296478 1.796977 0.000000 9 C 3.405243 3.498258 3.831693 0.000000 10 H 4.325546 4.512370 4.931027 1.099969 0.000000 11 C 3.842851 2.997984 3.389878 1.386295 2.161888 12 H 4.943122 3.820530 4.306175 2.165753 2.503782 13 H 4.197113 2.587033 2.503328 3.389233 4.303937 14 H 2.459325 4.241916 4.131784 2.201421 2.570639 15 C 3.419949 3.865543 2.816114 3.028689 3.854439 16 C 2.966891 4.291771 3.388163 2.626888 3.292433 17 C 2.483003 4.604434 3.362169 3.741391 4.465771 18 C 3.302282 3.959928 2.368745 4.212353 5.149351 19 H 4.444752 4.409817 3.567187 3.365423 4.036534 20 H 3.765950 5.087495 4.404106 2.617873 2.912867 21 O 2.687833 5.314370 4.181805 4.409842 5.010628 22 O 4.074156 4.216311 2.564966 5.185138 6.167493 23 O 2.817797 4.475103 2.848946 4.557071 5.439723 11 12 13 14 15 11 C 0.000000 12 H 1.101371 0.000000 13 H 2.166782 2.498279 0.000000 14 H 3.401967 4.328553 4.876862 0.000000 15 C 2.674602 3.325958 2.565959 3.653336 0.000000 16 C 2.962437 3.752239 3.656836 2.539652 1.408078 17 C 4.165880 5.082936 4.507789 2.819787 2.331627 18 C 3.846421 4.584832 3.063168 4.378032 1.488344 19 H 2.717320 3.001306 2.470692 4.440870 1.092426 20 H 3.211110 3.816383 4.346348 2.551595 2.224602 21 O 5.088022 6.047179 5.615140 2.869227 3.538190 22 O 4.590416 5.231074 3.226785 5.492450 2.504394 23 O 4.596432 5.482310 4.242793 4.001608 2.361052 16 17 18 19 20 16 C 0.000000 17 C 1.487248 0.000000 18 C 2.325979 2.279620 0.000000 19 H 2.229409 3.342344 2.244434 0.000000 20 H 1.090798 2.252635 3.337874 2.676086 0.000000 21 O 2.502852 1.220440 3.404352 4.536849 2.956533 22 O 3.534627 3.404361 1.220583 2.941712 4.530453 23 O 2.356380 1.409576 1.410480 3.327401 3.330119 21 22 23 21 O 0.000000 22 O 4.430686 0.000000 23 O 2.234903 2.233408 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953926 0.670187 1.477201 2 6 0 1.330698 1.345125 0.206102 3 6 0 1.415127 -1.366416 0.066068 4 6 0 0.965479 -0.850699 1.391955 5 1 0 1.701394 0.994942 2.254935 6 1 0 -0.051951 1.033059 1.822211 7 1 0 1.669190 -1.262217 2.168927 8 1 0 -0.050460 -1.256761 1.647486 9 6 0 2.295318 0.743851 -0.627761 10 1 0 2.936698 1.344674 -1.289255 11 6 0 2.326813 -0.640722 -0.689251 12 1 0 2.967249 -1.155360 -1.422740 13 1 0 1.290099 -2.449270 -0.098216 14 1 0 1.089023 2.417614 0.140109 15 6 0 -0.314329 -0.717647 -1.103919 16 6 0 -0.285327 0.690085 -1.115534 17 6 0 -1.404113 1.161322 -0.256372 18 6 0 -1.464343 -1.117487 -0.247901 19 1 0 0.014656 -1.368398 -1.917359 20 1 0 0.095639 1.306428 -1.930903 21 8 0 -1.775176 2.248544 0.155616 22 8 0 -1.915941 -2.179899 0.148537 23 8 0 -2.131011 0.042568 0.198506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215150 0.8799309 0.6756187 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4247328799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 0.028760 -0.002012 0.005669 Ang= 3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485435754564E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 0.9990 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 -0.000510116 0.001232762 0.000284769 2 6 -0.015786180 0.008143345 -0.000636844 3 6 0.008498679 0.003093699 -0.002685870 4 6 -0.001802790 -0.000082436 0.000124187 5 1 0.000715507 -0.000499258 -0.000281919 6 1 0.000236575 0.000460531 -0.000098628 7 1 -0.000201864 -0.000526471 0.000046361 8 1 0.000062692 0.000456860 0.000378769 9 6 0.014882314 -0.018104825 -0.000656699 10 1 0.001228597 -0.000582670 -0.003063354 11 6 -0.005308838 0.009319841 0.003027494 12 1 -0.000149979 -0.000842334 -0.000774523 13 1 0.000396976 -0.000159076 0.000369468 14 1 -0.002063985 -0.000554438 0.002294205 15 6 -0.001983494 -0.000410072 -0.001600012 16 6 0.001230527 -0.000510776 -0.000069077 17 6 0.000451773 0.001005240 0.001786446 18 6 0.000630258 0.000304101 0.001193002 19 1 -0.000231282 0.000437518 0.001401651 20 1 -0.000286229 -0.001798981 0.001049811 21 8 -0.000307900 -0.000510519 -0.002617076 22 8 -0.000545728 0.000214049 -0.001784922 23 8 0.000844490 -0.000086090 0.002312762 ------------------------------------------------------------------- Cartesian Forces: Max 0.018104825 RMS 0.004076588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016384018 RMS 0.001669011 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09800 0.00115 0.00301 0.00459 0.00573 Eigenvalues --- 0.01038 0.01281 0.01501 0.01637 0.01849 Eigenvalues --- 0.01959 0.02113 0.02207 0.02745 0.02814 Eigenvalues --- 0.02936 0.03025 0.03342 0.03412 0.03554 Eigenvalues --- 0.03818 0.03872 0.04118 0.04165 0.04242 Eigenvalues --- 0.04907 0.05107 0.05368 0.05429 0.06358 Eigenvalues --- 0.06643 0.07136 0.07784 0.08809 0.09640 Eigenvalues --- 0.10888 0.11148 0.14231 0.15079 0.21647 Eigenvalues --- 0.25731 0.26135 0.28329 0.29506 0.30494 Eigenvalues --- 0.31512 0.31660 0.32139 0.32255 0.32648 Eigenvalues --- 0.32768 0.33928 0.34577 0.36441 0.37076 Eigenvalues --- 0.37182 0.38730 0.41378 0.46855 0.47792 Eigenvalues --- 0.70024 1.18902 1.19900 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 D91 1 0.56297 0.45920 0.23206 -0.21411 0.16249 R8 R5 D75 R19 D93 1 0.16155 -0.15823 -0.15297 -0.14624 0.13963 RFO step: Lambda0=1.036786486D-04 Lambda=-6.18834319D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.04569918 RMS(Int)= 0.00282543 Iteration 2 RMS(Cart)= 0.00239172 RMS(Int)= 0.00166669 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00166668 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81131 0.00186 0.00000 0.00159 0.00230 2.81361 R2 2.87865 0.00016 0.00000 -0.00338 -0.00411 2.87454 R3 2.12881 0.00005 0.00000 0.00026 0.00026 2.12908 R4 2.12331 0.00042 0.00000 -0.00026 0.00004 2.12336 R5 2.66401 -0.01638 0.00000 -0.06272 -0.06205 2.60196 R6 2.08127 -0.00042 0.00000 0.00311 0.00311 2.08438 R7 4.13472 -0.00017 0.00000 -0.06048 -0.06248 4.07224 R8 4.66485 -0.00107 0.00000 -0.13342 -0.13378 4.53107 R9 2.81951 -0.00251 0.00000 -0.00283 -0.00423 2.81528 R10 2.62414 0.00427 0.00000 0.04148 0.04125 2.66539 R11 2.08316 -0.00022 0.00000 -0.00134 -0.00134 2.08181 R12 4.13189 -0.00100 0.00000 -0.05516 -0.05353 4.07836 R13 2.12814 -0.00013 0.00000 -0.00002 -0.00002 2.12812 R14 2.12316 0.00004 0.00000 0.00146 0.00146 2.12462 R15 4.69220 0.00011 0.00000 -0.07352 -0.07313 4.61906 R16 2.07864 -0.00081 0.00000 -0.00104 -0.00104 2.07760 R17 2.61972 0.01081 0.00000 0.04352 0.04393 2.66365 R18 2.08129 -0.00032 0.00000 -0.00732 -0.00732 2.07397 R19 2.66088 0.00105 0.00000 0.00487 0.00494 2.66582 R20 2.81256 0.00030 0.00000 0.00104 0.00105 2.81361 R21 2.06439 0.00024 0.00000 0.00052 0.00052 2.06491 R22 2.81049 0.00035 0.00000 0.00341 0.00311 2.81360 R23 2.06131 0.00145 0.00000 -0.00356 -0.00248 2.05883 R24 2.30630 0.00064 0.00000 0.00017 0.00017 2.30647 R25 2.66371 0.00002 0.00000 0.00092 0.00105 2.66476 R26 2.30657 -0.00004 0.00000 -0.00010 -0.00010 2.30646 R27 2.66542 -0.00036 0.00000 -0.00126 -0.00105 2.66437 A1 1.98584 0.00117 0.00000 -0.00927 -0.00827 1.97756 A2 1.86612 -0.00057 0.00000 -0.00344 -0.00342 1.86269 A3 1.92044 0.00020 0.00000 0.01232 0.01197 1.93240 A4 1.89803 0.00009 0.00000 0.00911 0.00833 1.90636 A5 1.92454 -0.00097 0.00000 -0.00199 -0.00223 1.92231 A6 1.86388 0.00003 0.00000 -0.00674 -0.00634 1.85754 A7 2.07737 0.00146 0.00000 0.01594 0.01513 2.09250 A8 2.02352 0.00063 0.00000 0.00090 -0.00019 2.02333 A9 1.76524 -0.00088 0.00000 0.00956 0.00953 1.77477 A10 2.22162 -0.00041 0.00000 0.02166 0.02136 2.24298 A11 2.12944 -0.00236 0.00000 -0.03803 -0.03844 2.09100 A12 1.59120 0.00099 0.00000 0.00631 0.00637 1.59756 A13 1.39347 0.00009 0.00000 0.01041 0.01054 1.40401 A14 1.66420 0.00048 0.00000 0.04336 0.04434 1.70854 A15 1.42387 -0.00005 0.00000 0.01051 0.01129 1.43516 A16 2.09507 -0.00102 0.00000 -0.01451 -0.01326 2.08181 A17 2.02394 0.00033 0.00000 -0.00213 -0.00383 2.02010 A18 1.70579 0.00120 0.00000 0.03490 0.03461 1.74039 A19 2.10221 0.00071 0.00000 -0.00183 -0.00223 2.09997 A20 1.64404 -0.00146 0.00000 -0.02275 -0.02384 1.62020 A21 1.69311 0.00026 0.00000 0.03875 0.03880 1.73191 A22 1.97917 -0.00036 0.00000 0.00851 0.00760 1.98676 A23 1.90812 -0.00026 0.00000 -0.00945 -0.00849 1.89963 A24 1.91905 0.00048 0.00000 0.00313 0.00274 1.92178 A25 1.87390 0.00058 0.00000 0.00408 0.00411 1.87801 A26 1.92804 -0.00034 0.00000 -0.01011 -0.00955 1.91849 A27 1.85048 -0.00007 0.00000 0.00346 0.00333 1.85381 A28 1.82053 0.00018 0.00000 -0.01363 -0.01407 1.80646 A29 2.11967 -0.00250 0.00000 -0.11649 -0.11682 2.00285 A30 2.05756 0.00119 0.00000 0.00646 0.00617 2.06373 A31 2.10089 0.00125 0.00000 0.09852 0.09243 2.19333 A32 2.07476 -0.00252 0.00000 -0.02374 -0.02409 2.05068 A33 2.09419 0.00199 0.00000 0.08591 0.08253 2.17672 A34 2.10533 0.00046 0.00000 -0.07284 -0.07251 2.03282 A35 1.85956 0.00034 0.00000 0.00862 0.00841 1.86797 A36 1.79640 -0.00095 0.00000 -0.03871 -0.03876 1.75764 A37 1.55428 0.00021 0.00000 0.01978 0.01977 1.57406 A38 1.86423 0.00026 0.00000 -0.00087 -0.00118 1.86305 A39 2.19346 0.00009 0.00000 0.01080 0.01047 2.20394 A40 2.09547 -0.00020 0.00000 -0.00687 -0.00637 2.08910 A41 1.88550 0.00010 0.00000 0.00181 0.00063 1.88613 A42 1.68283 0.00098 0.00000 -0.00308 -0.00274 1.68009 A43 1.87184 -0.00078 0.00000 0.00049 -0.00017 1.87167 A44 2.18739 0.00054 0.00000 0.01283 0.01261 2.20000 A45 2.11240 0.00023 0.00000 0.01050 0.01030 2.12270 A46 1.62840 -0.00050 0.00000 0.02539 0.02490 1.65331 A47 1.49973 0.00097 0.00000 0.00972 0.01008 1.50981 A48 1.54047 -0.00020 0.00000 -0.01807 -0.01805 1.52242 A49 2.35462 -0.00016 0.00000 0.00099 0.00068 2.35529 A50 1.89956 0.00050 0.00000 0.00059 0.00012 1.89967 A51 2.02787 -0.00032 0.00000 -0.00040 0.00008 2.02795 A52 2.35536 0.00004 0.00000 -0.00375 -0.00335 2.35202 A53 1.90317 -0.00002 0.00000 0.00324 0.00179 1.90497 A54 2.02440 -0.00002 0.00000 0.00132 0.00172 2.02611 A55 1.88272 0.00008 0.00000 0.00370 0.00207 1.88479 D1 -0.60143 -0.00111 0.00000 -0.01227 -0.01218 -0.61362 D2 2.87649 0.00021 0.00000 0.06047 0.06187 2.93836 D3 1.10281 -0.00006 0.00000 0.00511 0.00538 1.10819 D4 1.13914 0.00000 0.00000 0.03152 0.03241 1.17155 D5 1.49433 -0.00067 0.00000 -0.00886 -0.00912 1.48521 D6 -1.31093 0.00064 0.00000 0.06388 0.06493 -1.24600 D7 -3.08461 0.00037 0.00000 0.00852 0.00844 -3.07617 D8 -3.04828 0.00043 0.00000 0.03493 0.03547 -3.01281 D9 -2.77096 -0.00085 0.00000 -0.01240 -0.01239 -2.78335 D10 0.70697 0.00047 0.00000 0.06034 0.06165 0.76862 D11 -1.06672 0.00020 0.00000 0.00498 0.00516 -1.06155 D12 -1.03038 0.00026 0.00000 0.03139 0.03219 -0.99819 D13 0.04721 -0.00065 0.00000 -0.01323 -0.01315 0.03406 D14 2.13746 -0.00034 0.00000 -0.00912 -0.00896 2.12850 D15 -2.12094 -0.00031 0.00000 -0.00861 -0.00828 -2.12922 D16 -2.03045 -0.00074 0.00000 -0.00934 -0.00931 -2.03976 D17 0.05980 -0.00042 0.00000 -0.00523 -0.00512 0.05468 D18 2.08459 -0.00040 0.00000 -0.00471 -0.00445 2.08014 D19 2.21452 -0.00027 0.00000 -0.00541 -0.00525 2.20928 D20 -1.97841 0.00004 0.00000 -0.00129 -0.00106 -1.97947 D21 0.04638 0.00007 0.00000 -0.00078 -0.00038 0.04600 D22 0.71829 0.00035 0.00000 0.00520 0.00531 0.72360 D23 -1.48625 -0.00060 0.00000 0.00964 0.00891 -1.47734 D24 2.73759 -0.00020 0.00000 0.00373 0.00384 2.74143 D25 -2.64587 -0.00078 0.00000 -0.10652 -0.10076 -2.74663 D26 0.60329 -0.00016 0.00000 0.00899 0.00861 0.61190 D27 0.13816 -0.00152 0.00000 -0.17521 -0.16949 -0.03133 D28 -2.89586 -0.00091 0.00000 -0.05969 -0.06012 -2.95599 D29 1.83203 -0.00055 0.00000 -0.12363 -0.11804 1.71399 D30 -1.20199 0.00006 0.00000 -0.00812 -0.00868 -1.21067 D31 1.41743 -0.00063 0.00000 -0.14061 -0.13525 1.28218 D32 -1.61659 -0.00002 0.00000 -0.02509 -0.02589 -1.64248 D33 -0.97228 0.00017 0.00000 -0.04857 -0.04737 -1.01965 D34 0.95653 -0.00026 0.00000 -0.04880 -0.04846 0.90807 D35 1.12052 0.00179 0.00000 -0.02937 -0.02880 1.09172 D36 3.04934 0.00135 0.00000 -0.02960 -0.02989 3.01944 D37 -3.02809 -0.00042 0.00000 -0.06330 -0.06238 -3.09047 D38 -1.09927 -0.00086 0.00000 -0.06354 -0.06348 -1.16275 D39 0.53091 -0.00045 0.00000 0.02283 0.02284 0.55375 D40 -1.57875 -0.00030 0.00000 0.02658 0.02590 -1.55285 D41 2.69416 -0.00035 0.00000 0.02545 0.02465 2.71881 D42 -2.97978 -0.00023 0.00000 -0.03014 -0.02852 -3.00830 D43 1.19375 -0.00007 0.00000 -0.02639 -0.02546 1.16829 D44 -0.81653 -0.00013 0.00000 -0.02752 -0.02671 -0.84324 D45 -1.20447 0.00077 0.00000 0.03178 0.03337 -1.17111 D46 2.96905 0.00093 0.00000 0.03553 0.03643 3.00548 D47 0.95878 0.00087 0.00000 0.03440 0.03517 0.99395 D48 -0.58209 -0.00007 0.00000 -0.02268 -0.02226 -0.60434 D49 2.70158 0.00047 0.00000 0.06809 0.07301 2.77459 D50 2.94525 -0.00020 0.00000 0.03291 0.03198 2.97723 D51 -0.05427 0.00034 0.00000 0.12368 0.12725 0.07298 D52 1.18834 0.00026 0.00000 0.00165 0.00143 1.18977 D53 -1.81118 0.00080 0.00000 0.09242 0.09669 -1.71448 D54 1.17028 -0.00089 0.00000 -0.06645 -0.06631 1.10397 D55 -0.78789 -0.00091 0.00000 -0.05263 -0.05208 -0.83997 D56 -2.89414 -0.00065 0.00000 -0.04609 -0.04578 -2.93992 D57 -0.94328 0.00025 0.00000 -0.05285 -0.05322 -0.99650 D58 -2.90145 0.00023 0.00000 -0.03902 -0.03900 -2.94045 D59 1.27548 0.00049 0.00000 -0.03249 -0.03269 1.24279 D60 -3.06205 -0.00024 0.00000 -0.05292 -0.05222 -3.11427 D61 1.26296 -0.00026 0.00000 -0.03910 -0.03800 1.22496 D62 -0.84329 0.00000 0.00000 -0.03257 -0.03170 -0.87498 D63 0.00025 -0.00038 0.00000 -0.03524 -0.03565 -0.03539 D64 -2.35275 -0.00025 0.00000 -0.03524 -0.03607 -2.38883 D65 1.89869 0.00012 0.00000 -0.03588 -0.03707 1.86162 D66 0.00019 0.00004 0.00000 0.01241 0.01179 0.01198 D67 2.99878 -0.00039 0.00000 -0.06561 -0.06281 2.93596 D68 -3.03504 0.00089 0.00000 0.14039 0.14841 -2.88663 D69 -0.03645 0.00047 0.00000 0.06237 0.07380 0.03735 D70 -0.10253 0.00154 0.00000 0.05695 0.05734 -0.04519 D71 -1.89943 0.00071 0.00000 0.05950 0.06024 -1.83919 D72 1.73355 0.00074 0.00000 0.00857 0.00861 1.74215 D73 1.80832 0.00073 0.00000 0.01664 0.01676 1.82508 D74 0.01142 -0.00010 0.00000 0.01918 0.01966 0.03108 D75 -2.63879 -0.00007 0.00000 -0.03174 -0.03198 -2.67077 D76 -1.86660 0.00096 0.00000 0.01948 0.01957 -1.84702 D77 2.61969 0.00013 0.00000 0.02203 0.02247 2.64216 D78 -0.03052 0.00016 0.00000 -0.02889 -0.02916 -0.05968 D79 -1.12492 -0.00063 0.00000 -0.11795 -0.11805 -1.24297 D80 1.99064 -0.00023 0.00000 -0.07603 -0.07641 1.91423 D81 -3.07964 -0.00070 0.00000 -0.11097 -0.11106 3.09248 D82 0.03592 -0.00030 0.00000 -0.06905 -0.06943 -0.03351 D83 0.55938 -0.00101 0.00000 -0.11996 -0.11968 0.43970 D84 -2.60824 -0.00061 0.00000 -0.07803 -0.07805 -2.68629 D85 -0.43703 -0.00018 0.00000 0.02534 0.02592 -0.41112 D86 1.09082 0.00069 0.00000 0.06435 0.06501 1.15582 D87 -1.99542 0.00017 0.00000 0.03579 0.03655 -1.95886 D88 1.50320 0.00011 0.00000 0.02624 0.02553 1.52872 D89 3.03105 0.00098 0.00000 0.06525 0.06462 3.09566 D90 -0.05519 0.00046 0.00000 0.03669 0.03616 -0.01902 D91 -2.10432 0.00021 0.00000 0.07549 0.07535 -2.02897 D92 -0.57647 0.00108 0.00000 0.11450 0.11444 -0.46203 D93 2.62048 0.00056 0.00000 0.08594 0.08599 2.70647 D94 -1.54385 -0.00002 0.00000 -0.10050 -0.09978 -1.64364 D95 0.07748 -0.00062 0.00000 -0.07983 -0.07960 -0.00212 D96 -3.02043 -0.00103 0.00000 -0.10241 -0.10206 -3.12249 D97 -0.07052 0.00059 0.00000 0.09191 0.09212 0.02160 D98 3.05058 0.00091 0.00000 0.12483 0.12495 -3.10766 Item Value Threshold Converged? Maximum Force 0.016384 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.277006 0.001800 NO RMS Displacement 0.045543 0.001200 NO Predicted change in Energy=-4.187529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638886 0.879015 -0.153952 2 6 0 0.396114 0.256755 -0.687924 3 6 0 0.232813 2.953457 -0.444415 4 6 0 1.553696 2.393689 -0.042697 5 1 0 1.806745 0.440636 0.870258 6 1 0 2.528501 0.586110 -0.774709 7 1 0 1.738064 2.690659 1.027834 8 1 0 2.372301 2.872310 -0.646728 9 6 0 -0.831492 0.791683 -0.367488 10 1 0 -1.675515 0.092748 -0.456034 11 6 0 -0.933913 2.190678 -0.229177 12 1 0 -1.949171 2.603695 -0.172867 13 1 0 0.176225 4.052147 -0.501899 14 1 0 0.473342 -0.805579 -0.974454 15 6 0 0.270384 2.497904 -2.553626 16 6 0 0.307133 1.092680 -2.672126 17 6 0 1.693045 0.719342 -3.067934 18 6 0 1.625285 2.994859 -2.919821 19 1 0 -0.601558 3.137409 -2.710927 20 1 0 -0.542237 0.444882 -2.886393 21 8 0 2.280094 -0.332688 -3.263640 22 8 0 2.134695 4.098325 -3.031873 23 8 0 2.459509 1.894880 -3.206191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488897 0.000000 3 C 2.522840 2.712594 0.000000 4 C 1.521142 2.514518 1.489782 0.000000 5 H 1.126659 2.109887 3.243439 2.170699 0.000000 6 H 1.123631 2.159416 3.314153 2.180236 1.802223 7 H 2.165297 3.266274 2.121877 1.126152 2.256579 8 H 2.180356 3.278435 2.150563 1.124298 2.921325 9 C 2.481127 1.376897 2.410795 2.891546 2.935225 10 H 3.419755 2.091009 3.438823 3.986600 3.742488 11 C 2.888843 2.391544 1.410464 2.502836 3.432581 12 H 3.981084 3.357644 2.226460 3.511570 4.458009 13 H 3.511297 3.806305 1.101647 2.204263 4.193378 14 H 2.206711 1.103004 3.803834 3.502949 2.594992 15 C 3.201879 2.918801 2.158173 2.821793 4.279689 16 C 2.856645 2.154936 2.903569 3.187545 3.901600 17 C 2.918855 2.749629 3.742512 3.460479 3.949678 18 C 3.482386 3.740247 2.840481 2.940132 4.574023 19 H 4.081428 3.658697 2.422207 3.509657 5.088949 20 H 3.523067 2.397741 3.585653 4.034525 4.430594 21 O 3.398460 3.245171 4.789378 4.281969 4.232163 22 O 4.346517 4.824357 3.409225 3.489774 5.358439 23 O 3.319875 3.644547 3.702184 3.328214 4.377027 6 7 8 9 10 6 H 0.000000 7 H 2.881506 0.000000 8 H 2.295101 1.799837 0.000000 9 C 3.390817 3.486496 3.830310 0.000000 10 H 4.244845 4.539111 4.913974 1.099420 0.000000 11 C 3.854939 2.994915 3.401473 1.409542 2.236682 12 H 4.947970 3.878782 4.355665 2.137866 2.541638 13 H 4.197742 2.575475 2.497145 3.415287 4.371256 14 H 2.490055 4.222838 4.152147 2.149941 2.386072 15 C 3.452331 3.875319 2.862602 2.984045 3.737805 16 C 2.965010 4.276776 3.396210 2.588132 3.137168 17 C 2.444303 4.545705 3.310422 3.697422 4.308345 18 C 3.349534 3.960965 2.395830 4.171828 5.038629 19 H 4.478319 4.433030 3.629742 3.323704 3.938005 20 H 3.729422 5.056131 4.404888 2.559067 2.704618 21 O 2.664709 5.277421 4.138688 4.397030 4.869342 22 O 4.193510 4.315097 2.692301 5.179875 6.098958 23 O 2.762199 4.368148 2.741136 4.483968 5.282941 11 12 13 14 15 11 C 0.000000 12 H 1.097498 0.000000 13 H 2.184457 2.592988 0.000000 14 H 3.393135 4.258434 4.889692 0.000000 15 C 2.635865 3.256629 2.575679 3.667148 0.000000 16 C 2.951914 3.690579 3.672257 2.552078 1.410691 17 C 4.138149 5.019754 4.471338 2.862816 2.334900 18 C 3.799444 4.524987 3.010644 4.422077 1.488899 19 H 2.676909 2.922783 2.514258 4.440485 1.092701 20 H 3.203438 3.742079 4.383419 2.500112 2.232933 21 O 5.089714 6.005156 5.592875 2.954378 3.543346 22 O 4.572809 5.204402 3.199766 5.571476 2.503142 23 O 4.523873 5.398142 4.144922 4.027157 2.362572 16 17 18 19 20 16 C 0.000000 17 C 1.488891 0.000000 18 C 2.327481 2.281339 0.000000 19 H 2.237888 3.352567 2.241158 0.000000 20 H 1.089487 2.259374 3.346888 2.698891 0.000000 21 O 2.504823 1.220530 3.408747 4.544335 2.951692 22 O 3.536001 3.407915 1.220529 2.917781 4.531532 23 O 2.358278 1.410132 1.409926 3.340554 3.348917 21 22 23 21 O 0.000000 22 O 4.439452 0.000000 23 O 2.235519 2.234069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979551 0.716114 1.449458 2 6 0 1.374359 1.302093 0.138898 3 6 0 1.322667 -1.410007 0.135456 4 6 0 0.926380 -0.804051 1.437463 5 1 0 1.748039 1.054551 2.200622 6 1 0 -0.005326 1.134994 1.791660 7 1 0 1.628512 -1.198734 2.224519 8 1 0 -0.100845 -1.157221 1.727510 9 6 0 2.291358 0.651045 -0.655517 10 1 0 2.812058 1.294135 -1.379416 11 6 0 2.284586 -0.758454 -0.664294 12 1 0 2.881078 -1.245689 -1.446152 13 1 0 1.171342 -2.497710 0.048115 14 1 0 1.235793 2.391543 0.036359 15 6 0 -0.315680 -0.732611 -1.095262 16 6 0 -0.253314 0.676339 -1.127144 17 6 0 -1.344835 1.186238 -0.252284 18 6 0 -1.475656 -1.091270 -0.233497 19 1 0 -0.002723 -1.411818 -1.891963 20 1 0 0.164316 1.281615 -1.931015 21 8 0 -1.716042 2.291832 0.107662 22 8 0 -2.007727 -2.138019 0.099529 23 8 0 -2.059825 0.088902 0.270321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2159590 0.8934626 0.6835773 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4069435988 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 0.012057 -0.000366 0.014656 Ang= 2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.467432048044E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 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 0.000982890 -0.000142864 0.000244292 2 6 0.021126419 -0.007439432 -0.000294400 3 6 -0.017976387 -0.010973014 0.005434846 4 6 0.000380238 0.000899126 0.000664704 5 1 0.000746725 0.000227906 -0.000034477 6 1 -0.000285564 0.000069414 -0.000390693 7 1 -0.000246530 0.000419109 0.000030859 8 1 0.000231437 -0.000151449 0.000213398 9 6 -0.010547530 0.014628179 0.001028901 10 1 -0.008714914 0.008236772 0.004890867 11 6 0.008288494 -0.012179539 -0.006785626 12 1 0.002847232 0.007210725 0.001853680 13 1 -0.000667342 -0.000436461 -0.001411586 14 1 0.001911003 -0.000630252 -0.000947198 15 6 0.000755520 0.000340944 -0.000890920 16 6 0.003817425 0.000116234 0.000726249 17 6 -0.001304485 0.001895964 -0.000147385 18 6 0.000236750 -0.000029361 -0.000657578 19 1 -0.000618849 -0.000544647 0.000345586 20 1 -0.000851509 -0.001019055 -0.003114609 21 8 -0.000207395 0.000059131 -0.001186728 22 8 0.000181493 -0.000201682 0.000480623 23 8 -0.000085121 -0.000355749 -0.000052808 ------------------------------------------------------------------- Cartesian Forces: Max 0.021126419 RMS 0.005168562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023960969 RMS 0.003056279 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09912 -0.00344 0.00241 0.00357 0.00559 Eigenvalues --- 0.01044 0.01399 0.01512 0.01639 0.01848 Eigenvalues --- 0.01980 0.02135 0.02239 0.02773 0.02838 Eigenvalues --- 0.02951 0.03063 0.03356 0.03502 0.03575 Eigenvalues --- 0.03862 0.03897 0.04165 0.04194 0.04311 Eigenvalues --- 0.04965 0.05358 0.05473 0.06637 0.06758 Eigenvalues --- 0.07144 0.07774 0.08759 0.09086 0.09675 Eigenvalues --- 0.11051 0.11192 0.14280 0.15108 0.21851 Eigenvalues --- 0.25842 0.26222 0.28454 0.29924 0.30673 Eigenvalues --- 0.31574 0.31692 0.32165 0.32258 0.32684 Eigenvalues --- 0.32794 0.33966 0.34632 0.36495 0.37091 Eigenvalues --- 0.37230 0.38749 0.44897 0.46984 0.48115 Eigenvalues --- 0.70127 1.18906 1.19903 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 -0.56305 -0.45923 -0.23156 0.21655 -0.16560 D91 R5 D75 R19 D72 1 -0.15837 0.15756 0.15307 0.14683 0.14460 RFO step: Lambda0=4.114224208D-05 Lambda=-8.06154942D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.03844317 RMS(Int)= 0.00260961 Iteration 2 RMS(Cart)= 0.00229853 RMS(Int)= 0.00119128 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00119128 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81361 -0.00121 0.00000 0.00642 0.00591 2.81952 R2 2.87454 -0.00111 0.00000 0.00028 0.00019 2.87473 R3 2.12908 -0.00001 0.00000 0.00021 0.00021 2.12929 R4 2.12336 0.00025 0.00000 0.00366 0.00367 2.12702 R5 2.60196 0.02396 0.00000 0.06358 0.06360 2.66556 R6 2.08438 0.00099 0.00000 -0.00219 -0.00219 2.08218 R7 4.07224 0.00058 0.00000 0.00990 0.01027 4.08251 R8 4.53107 0.00230 0.00000 -0.06548 -0.06475 4.46633 R9 2.81528 0.00126 0.00000 -0.00965 -0.00901 2.80627 R10 2.66539 -0.01573 0.00000 -0.03679 -0.03675 2.62864 R11 2.08181 -0.00033 0.00000 0.00278 0.00278 2.08459 R12 4.07836 0.00013 0.00000 -0.04652 -0.04738 4.03097 R13 2.12812 0.00010 0.00000 0.00009 0.00009 2.12821 R14 2.12462 -0.00001 0.00000 -0.00080 -0.00080 2.12382 R15 4.61906 0.00111 0.00000 0.05740 0.05724 4.67631 R16 2.07760 0.00106 0.00000 -0.00142 -0.00142 2.07618 R17 2.66365 -0.01275 0.00000 -0.02430 -0.02415 2.63950 R18 2.07397 0.00017 0.00000 0.00099 0.00099 2.07497 R19 2.66582 -0.00136 0.00000 0.00272 0.00274 2.66855 R20 2.81361 0.00042 0.00000 0.00461 0.00456 2.81817 R21 2.06491 0.00013 0.00000 0.00075 0.00075 2.06565 R22 2.81360 -0.00148 0.00000 -0.00913 -0.00914 2.80445 R23 2.05883 0.00055 0.00000 0.00232 0.00183 2.06067 R24 2.30647 0.00004 0.00000 0.00041 0.00041 2.30688 R25 2.66476 -0.00043 0.00000 0.00038 0.00041 2.66518 R26 2.30646 -0.00015 0.00000 -0.00058 -0.00058 2.30588 R27 2.66437 -0.00004 0.00000 -0.00189 -0.00192 2.66245 A1 1.97756 -0.00182 0.00000 0.01355 0.01238 1.98994 A2 1.86269 0.00118 0.00000 -0.00071 -0.00063 1.86206 A3 1.93240 -0.00021 0.00000 -0.00304 -0.00189 1.93052 A4 1.90636 -0.00027 0.00000 -0.00387 -0.00294 1.90342 A5 1.92231 0.00129 0.00000 -0.00797 -0.00864 1.91367 A6 1.85754 -0.00009 0.00000 0.00156 0.00130 1.85885 A7 2.09250 -0.00332 0.00000 -0.02663 -0.02570 2.06680 A8 2.02333 -0.00038 0.00000 0.00190 0.00106 2.02439 A9 1.77477 0.00050 0.00000 0.02090 0.02019 1.79497 A10 2.24298 0.00034 0.00000 0.03119 0.02949 2.27247 A11 2.09100 0.00407 0.00000 0.01233 0.01198 2.10298 A12 1.59756 -0.00101 0.00000 -0.02709 -0.02684 1.57073 A13 1.40401 0.00097 0.00000 -0.03352 -0.03348 1.37052 A14 1.70854 -0.00020 0.00000 0.03730 0.03666 1.74520 A15 1.43516 -0.00029 0.00000 0.03998 0.03973 1.47489 A16 2.08181 0.00263 0.00000 0.01800 0.01719 2.09900 A17 2.02010 -0.00066 0.00000 -0.00105 -0.00149 2.01861 A18 1.74039 -0.00138 0.00000 0.01829 0.01788 1.75828 A19 2.09997 -0.00220 0.00000 -0.03215 -0.03188 2.06809 A20 1.62020 0.00263 0.00000 0.00254 0.00307 1.62327 A21 1.73191 -0.00073 0.00000 0.01480 0.01519 1.74709 A22 1.98676 0.00056 0.00000 -0.01672 -0.01605 1.97071 A23 1.89963 0.00028 0.00000 0.00745 0.00713 1.90676 A24 1.92178 -0.00048 0.00000 0.00169 0.00167 1.92346 A25 1.87801 -0.00083 0.00000 0.00422 0.00426 1.88227 A26 1.91849 0.00039 0.00000 0.01052 0.01008 1.92858 A27 1.85381 0.00003 0.00000 -0.00652 -0.00645 1.84737 A28 1.80646 -0.00007 0.00000 -0.04257 -0.04257 1.76389 A29 2.00285 0.01437 0.00000 0.12500 0.12116 2.12401 A30 2.06373 -0.00341 0.00000 -0.01012 -0.01076 2.05297 A31 2.19333 -0.01084 0.00000 -0.13264 -0.13095 2.06238 A32 2.05068 0.00543 0.00000 0.01198 0.01221 2.06288 A33 2.17672 -0.00985 0.00000 -0.10588 -0.10487 2.07185 A34 2.03282 0.00473 0.00000 0.08769 0.08638 2.11920 A35 1.86797 -0.00030 0.00000 0.00081 0.00045 1.86842 A36 1.75764 0.00127 0.00000 0.00133 0.00174 1.75938 A37 1.57406 -0.00079 0.00000 0.02275 0.02282 1.59688 A38 1.86305 -0.00048 0.00000 -0.00557 -0.00599 1.85706 A39 2.20394 0.00011 0.00000 0.00279 0.00274 2.20667 A40 2.08910 0.00039 0.00000 -0.01174 -0.01171 2.07739 A41 1.88613 -0.00056 0.00000 -0.00102 -0.00087 1.88527 A42 1.68009 0.00010 0.00000 -0.04091 -0.04052 1.63957 A43 1.87167 0.00081 0.00000 0.00323 0.00246 1.87413 A44 2.20000 -0.00019 0.00000 0.00506 0.00357 2.20357 A45 2.12270 -0.00088 0.00000 0.03027 0.02820 2.15090 A46 1.65331 0.00003 0.00000 0.03319 0.03291 1.68622 A47 1.50981 0.00038 0.00000 0.01645 0.01622 1.52604 A48 1.52242 -0.00031 0.00000 -0.04907 -0.04864 1.47378 A49 2.35529 0.00005 0.00000 0.00071 0.00045 2.35574 A50 1.89967 0.00005 0.00000 0.00120 0.00099 1.90066 A51 2.02795 -0.00010 0.00000 -0.00159 -0.00122 2.02673 A52 2.35202 0.00019 0.00000 -0.00205 -0.00183 2.35019 A53 1.90497 -0.00010 0.00000 0.00014 -0.00120 1.90377 A54 2.02611 -0.00009 0.00000 0.00134 0.00157 2.02768 A55 1.88479 -0.00027 0.00000 -0.00126 -0.00271 1.88208 D1 -0.61362 0.00234 0.00000 -0.02159 -0.02194 -0.63556 D2 2.93836 0.00039 0.00000 0.00678 0.00558 2.94394 D3 1.10819 0.00046 0.00000 -0.04894 -0.04934 1.05885 D4 1.17155 0.00092 0.00000 -0.07273 -0.07442 1.09712 D5 1.48521 0.00172 0.00000 -0.01876 -0.01856 1.46666 D6 -1.24600 -0.00024 0.00000 0.00961 0.00897 -1.23703 D7 -3.07617 -0.00016 0.00000 -0.04611 -0.04595 -3.12212 D8 -3.01281 0.00030 0.00000 -0.06990 -0.07104 -3.08385 D9 -2.78335 0.00216 0.00000 -0.01887 -0.01833 -2.80168 D10 0.76862 0.00021 0.00000 0.00950 0.00920 0.77782 D11 -1.06155 0.00029 0.00000 -0.04622 -0.04573 -1.10728 D12 -0.99819 0.00075 0.00000 -0.07001 -0.07081 -1.06900 D13 0.03406 0.00079 0.00000 0.03698 0.03670 0.07076 D14 2.12850 0.00030 0.00000 0.03676 0.03667 2.16518 D15 -2.12922 0.00023 0.00000 0.03414 0.03395 -2.09527 D16 -2.03976 0.00064 0.00000 0.03192 0.03162 -2.00814 D17 0.05468 0.00015 0.00000 0.03169 0.03159 0.08627 D18 2.08014 0.00008 0.00000 0.02908 0.02887 2.10902 D19 2.20928 0.00016 0.00000 0.03686 0.03664 2.24592 D20 -1.97947 -0.00033 0.00000 0.03664 0.03662 -1.94285 D21 0.04600 -0.00039 0.00000 0.03402 0.03390 0.07989 D22 0.72360 -0.00018 0.00000 0.00676 0.00599 0.72959 D23 -1.47734 0.00138 0.00000 -0.00270 -0.00229 -1.47964 D24 2.74143 0.00106 0.00000 0.00525 0.00501 2.74644 D25 -2.74663 -0.00084 0.00000 -0.10369 -0.10738 -2.85401 D26 0.61190 -0.00006 0.00000 -0.00502 -0.00472 0.60717 D27 -0.03133 0.00005 0.00000 -0.13609 -0.13929 -0.17062 D28 -2.95599 0.00083 0.00000 -0.03742 -0.03663 -2.99262 D29 1.71399 -0.00024 0.00000 -0.10714 -0.11109 1.60289 D30 -1.21067 0.00054 0.00000 -0.00847 -0.00844 -1.21911 D31 1.28218 -0.00100 0.00000 -0.11357 -0.11709 1.16509 D32 -1.64248 -0.00022 0.00000 -0.01490 -0.01443 -1.65691 D33 -1.01965 -0.00079 0.00000 0.03443 0.03415 -0.98550 D34 0.90807 -0.00001 0.00000 0.02175 0.02123 0.92930 D35 1.09172 -0.00440 0.00000 0.00321 0.00349 1.09521 D36 3.01944 -0.00362 0.00000 -0.00948 -0.00943 3.01002 D37 -3.09047 -0.00047 0.00000 0.01514 0.01456 -3.07591 D38 -1.16275 0.00031 0.00000 0.00246 0.00164 -1.16111 D39 0.55375 0.00144 0.00000 -0.00766 -0.00719 0.54656 D40 -1.55285 0.00130 0.00000 -0.00947 -0.00901 -1.56186 D41 2.71881 0.00152 0.00000 -0.00956 -0.00904 2.70978 D42 -3.00830 0.00028 0.00000 -0.05292 -0.05347 -3.06176 D43 1.16829 0.00015 0.00000 -0.05473 -0.05529 1.11300 D44 -0.84324 0.00037 0.00000 -0.05482 -0.05531 -0.89855 D45 -1.17111 -0.00152 0.00000 -0.02619 -0.02650 -1.19761 D46 3.00548 -0.00165 0.00000 -0.02800 -0.02833 2.97715 D47 0.99395 -0.00143 0.00000 -0.02809 -0.02835 0.96560 D48 -0.60434 -0.00039 0.00000 -0.02091 -0.02135 -0.62569 D49 2.77459 -0.00278 0.00000 -0.00219 -0.00502 2.76957 D50 2.97723 0.00037 0.00000 0.01813 0.01836 2.99559 D51 0.07298 -0.00202 0.00000 0.03685 0.03468 0.10766 D52 1.18977 0.00002 0.00000 0.00500 0.00465 1.19442 D53 -1.71448 -0.00237 0.00000 0.02372 0.02097 -1.69351 D54 1.10397 0.00129 0.00000 0.01779 0.01750 1.12148 D55 -0.83997 0.00140 0.00000 0.02308 0.02322 -0.81676 D56 -2.93992 0.00103 0.00000 0.02993 0.02980 -2.91012 D57 -0.99650 -0.00179 0.00000 -0.00415 -0.00394 -1.00044 D58 -2.94045 -0.00168 0.00000 0.00114 0.00177 -2.93868 D59 1.24279 -0.00205 0.00000 0.00798 0.00835 1.25114 D60 -3.11427 0.00001 0.00000 0.02593 0.02567 -3.08860 D61 1.22496 0.00011 0.00000 0.03122 0.03138 1.25635 D62 -0.87498 -0.00026 0.00000 0.03806 0.03797 -0.83701 D63 -0.03539 -0.00006 0.00000 0.00296 0.00351 -0.03188 D64 -2.38883 -0.00013 0.00000 0.00145 0.00084 -2.38798 D65 1.86162 -0.00003 0.00000 -0.00009 -0.00082 1.86079 D66 0.01198 -0.00047 0.00000 0.01498 0.01551 0.02750 D67 2.93596 -0.00032 0.00000 -0.02800 -0.02776 2.90821 D68 -2.88663 -0.00316 0.00000 0.08806 0.08061 -2.80603 D69 0.03735 -0.00301 0.00000 0.04508 0.03734 0.07469 D70 -0.04519 -0.00130 0.00000 -0.01082 -0.01087 -0.05606 D71 -1.83919 -0.00152 0.00000 0.03420 0.03386 -1.80533 D72 1.74215 -0.00074 0.00000 -0.06338 -0.06294 1.67921 D73 1.82508 -0.00020 0.00000 -0.01129 -0.01121 1.81387 D74 0.03108 -0.00042 0.00000 0.03373 0.03352 0.06460 D75 -2.67077 0.00037 0.00000 -0.06385 -0.06327 -2.73404 D76 -1.84702 -0.00006 0.00000 -0.04316 -0.04318 -1.89021 D77 2.64216 -0.00028 0.00000 0.00186 0.00154 2.64371 D78 -0.05968 0.00051 0.00000 -0.09572 -0.09525 -0.15493 D79 -1.24297 0.00029 0.00000 -0.12563 -0.12582 -1.36879 D80 1.91423 0.00042 0.00000 -0.07691 -0.07704 1.83718 D81 3.09248 0.00027 0.00000 -0.12525 -0.12508 2.96740 D82 -0.03351 0.00040 0.00000 -0.07653 -0.07630 -0.10981 D83 0.43970 0.00022 0.00000 -0.10101 -0.10101 0.33869 D84 -2.68629 0.00034 0.00000 -0.05229 -0.05223 -2.73852 D85 -0.41112 0.00036 0.00000 -0.00553 -0.00562 -0.41673 D86 1.15582 0.00092 0.00000 0.05092 0.05042 1.20625 D87 -1.95886 0.00068 0.00000 0.03509 0.03475 -1.92411 D88 1.52872 -0.00001 0.00000 -0.02120 -0.02089 1.50784 D89 3.09566 0.00056 0.00000 0.03524 0.03515 3.13081 D90 -0.01902 0.00031 0.00000 0.01942 0.01948 0.00046 D91 -2.02897 -0.00057 0.00000 0.06384 0.06505 -1.96392 D92 -0.46203 -0.00001 0.00000 0.12029 0.12109 -0.34094 D93 2.70647 -0.00025 0.00000 0.10446 0.10542 2.81188 D94 -1.64364 0.00000 0.00000 -0.08597 -0.08592 -1.72956 D95 -0.00212 -0.00008 0.00000 -0.06754 -0.06754 -0.06966 D96 -3.12249 -0.00027 0.00000 -0.08005 -0.07991 3.08079 D97 0.02160 -0.00019 0.00000 0.08894 0.08879 0.11039 D98 -3.10766 -0.00009 0.00000 0.12749 0.12748 -2.98018 Item Value Threshold Converged? Maximum Force 0.023961 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.211976 0.001800 NO RMS Displacement 0.038347 0.001200 NO Predicted change in Energy=-5.058104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652879 0.870899 -0.143874 2 6 0 0.432212 0.224640 -0.708196 3 6 0 0.232617 2.912927 -0.446382 4 6 0 1.562266 2.386310 -0.046421 5 1 0 1.797100 0.443783 0.888785 6 1 0 2.564220 0.583786 -0.738799 7 1 0 1.752645 2.701974 1.017742 8 1 0 2.375042 2.863931 -0.658277 9 6 0 -0.827402 0.769547 -0.382457 10 1 0 -1.757490 0.204921 -0.534776 11 6 0 -0.914477 2.155563 -0.233061 12 1 0 -1.885173 2.667464 -0.196104 13 1 0 0.141032 4.012019 -0.468215 14 1 0 0.528830 -0.840217 -0.974285 15 6 0 0.253432 2.497615 -2.538557 16 6 0 0.297556 1.093431 -2.681585 17 6 0 1.688464 0.728725 -3.048705 18 6 0 1.606960 3.001491 -2.910153 19 1 0 -0.615426 3.139990 -2.703778 20 1 0 -0.555980 0.434712 -2.844870 21 8 0 2.274232 -0.317490 -3.277915 22 8 0 2.084901 4.105539 -3.114073 23 8 0 2.464505 1.904035 -3.122827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492025 0.000000 3 C 2.505700 2.708371 0.000000 4 C 1.521243 2.527407 1.485012 0.000000 5 H 1.126771 2.112178 3.213557 2.168679 0.000000 6 H 1.125572 2.162263 3.308591 2.175406 1.804745 7 H 2.170747 3.295390 2.121000 1.126202 2.262307 8 H 2.181355 3.277643 2.153436 1.123875 2.929938 9 C 2.493790 1.410552 2.392029 2.904713 2.934313 10 H 3.496705 2.196647 3.361790 4.002215 3.836495 11 C 2.872218 2.401622 1.391018 2.494461 3.397261 12 H 3.968398 3.405863 2.146608 3.462122 4.436313 13 H 3.501073 3.806129 1.103117 2.200169 4.161288 14 H 2.209295 1.101843 3.801646 3.512748 2.593877 15 C 3.215457 2.923798 2.133099 2.817122 4.283434 16 C 2.885550 2.160369 2.882865 3.196109 3.926604 17 C 2.908526 2.703748 3.696257 3.431796 3.949282 18 C 3.491967 3.733570 2.822557 2.929404 4.583662 19 H 4.104521 3.684991 2.422101 3.517374 5.098659 20 H 3.516347 2.363478 3.537821 4.015846 4.413304 21 O 3.408895 3.207865 4.756192 4.273171 4.262463 22 O 4.412667 4.856028 3.459748 3.555191 5.432694 23 O 3.255806 3.575057 3.628023 3.242052 4.320973 6 7 8 9 10 6 H 0.000000 7 H 2.868939 0.000000 8 H 2.289396 1.795174 0.000000 9 C 3.415346 3.514466 3.836427 0.000000 10 H 4.343080 4.578933 4.915629 1.098666 0.000000 11 C 3.850661 2.996100 3.391686 1.396761 2.146324 12 H 4.943008 3.835144 4.289713 2.180755 2.488999 13 H 4.206879 2.553738 2.518934 3.385091 4.254739 14 H 2.495205 4.244174 4.150792 2.186542 2.552008 15 C 3.498801 3.864798 2.858473 2.967016 3.649026 16 C 3.028517 4.288323 3.397704 2.580004 3.101847 17 C 2.474595 4.520379 3.277902 3.666079 4.297536 18 C 3.387687 3.941991 2.383237 4.158959 4.978227 19 H 4.528297 4.432756 3.633618 3.324525 3.824070 20 H 3.767414 5.038849 4.390124 2.499852 2.613994 21 O 2.709890 5.276541 4.122391 4.380122 4.904336 22 O 4.274859 4.376332 2.767076 5.203084 6.052402 23 O 2.727012 4.276420 2.646396 4.430954 5.235480 11 12 13 14 15 11 C 0.000000 12 H 1.098025 0.000000 13 H 2.148447 2.446912 0.000000 14 H 3.406941 4.328603 4.893944 0.000000 15 C 2.606976 3.176407 2.567560 3.696473 0.000000 16 C 2.931283 3.663264 3.666287 2.589856 1.412138 17 C 4.091336 4.966581 4.453481 2.847727 2.334211 18 C 3.773601 4.435384 3.022114 4.434937 1.491312 19 H 2.676373 2.850257 2.516029 4.488042 1.093096 20 H 3.148237 3.710511 4.351027 2.510248 2.237084 21 O 5.055195 5.975630 5.584765 2.937070 3.543317 22 O 4.593355 5.132650 3.284500 5.608971 2.504181 23 O 4.453262 5.297946 4.109634 3.986727 2.362743 16 17 18 19 20 16 C 0.000000 17 C 1.484053 0.000000 18 C 2.325397 2.278443 0.000000 19 H 2.241079 3.352773 2.236241 0.000000 20 H 1.090458 2.272779 3.357220 2.709607 0.000000 21 O 2.500711 1.220748 3.405310 4.542458 2.960310 22 O 3.529085 3.400634 1.220219 2.896963 4.530088 23 O 2.355301 1.410351 1.408909 3.345021 3.370387 21 22 23 21 O 0.000000 22 O 4.430111 0.000000 23 O 2.235046 2.234009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007072 0.723899 1.447904 2 6 0 1.374790 1.302024 0.122501 3 6 0 1.290400 -1.404814 0.156844 4 6 0 0.906796 -0.794018 1.454933 5 1 0 1.807822 1.043082 2.173531 6 1 0 0.042443 1.168586 1.820272 7 1 0 1.592232 -1.207731 2.246987 8 1 0 -0.129898 -1.113202 1.749013 9 6 0 2.290994 0.597638 -0.686245 10 1 0 2.802785 1.077865 -1.531537 11 6 0 2.249628 -0.797965 -0.647237 12 1 0 2.771590 -1.407292 -1.396860 13 1 0 1.159376 -2.497829 0.086001 14 1 0 1.268886 2.394523 0.026125 15 6 0 -0.320739 -0.753919 -1.080363 16 6 0 -0.246296 0.654520 -1.150298 17 6 0 -1.300023 1.198967 -0.258305 18 6 0 -1.488431 -1.071130 -0.208649 19 1 0 -0.039155 -1.458738 -1.867001 20 1 0 0.226122 1.236808 -1.942043 21 8 0 -1.667012 2.318856 0.060118 22 8 0 -2.099669 -2.090067 0.069000 23 8 0 -1.994237 0.125300 0.337005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2154243 0.8985605 0.6897743 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.0282948553 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.007379 -0.001453 0.010671 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464099727915E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 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 0.001315092 -0.002754497 -0.000180487 2 6 -0.013784324 0.007943179 0.010635887 3 6 0.003255496 0.008168558 0.002104980 4 6 0.002255872 -0.001764286 0.000951763 5 1 0.000665976 -0.000038042 -0.000148796 6 1 -0.001489215 -0.000285325 -0.000228591 7 1 -0.000393893 -0.000262393 0.000193250 8 1 0.000170249 -0.000101865 -0.000225600 9 6 0.008177329 0.001720082 -0.009067242 10 1 0.001330331 -0.004877456 0.005504354 11 6 -0.004292361 -0.006378132 -0.003750304 12 1 -0.002837041 -0.002039407 0.003468429 13 1 0.001735159 0.001029227 -0.002886796 14 1 -0.000138856 0.001011761 -0.002219290 15 6 0.002498045 0.003214458 -0.001272771 16 6 0.002312307 -0.003289544 0.009196786 17 6 -0.000446966 0.000333716 -0.002634014 18 6 -0.001345031 0.000084947 -0.002562012 19 1 -0.001136890 -0.001131793 0.000267933 20 1 0.000480424 -0.000093175 -0.007293586 21 8 0.000361708 -0.000330980 -0.000203116 22 8 0.000923351 0.000344577 0.002852000 23 8 0.000383237 -0.000503612 -0.002502778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013784324 RMS 0.003806912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010963401 RMS 0.001555487 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09914 0.00228 0.00243 0.00473 0.00614 Eigenvalues --- 0.01050 0.01505 0.01562 0.01682 0.01851 Eigenvalues --- 0.02008 0.02154 0.02234 0.02798 0.02868 Eigenvalues --- 0.02956 0.03076 0.03385 0.03508 0.03579 Eigenvalues --- 0.03875 0.03923 0.04164 0.04224 0.04349 Eigenvalues --- 0.05027 0.05366 0.05592 0.06701 0.06957 Eigenvalues --- 0.07176 0.07794 0.08856 0.09683 0.09984 Eigenvalues --- 0.11087 0.11208 0.14278 0.15119 0.21857 Eigenvalues --- 0.25909 0.26219 0.28452 0.29982 0.30730 Eigenvalues --- 0.31580 0.31722 0.32172 0.32258 0.32658 Eigenvalues --- 0.32780 0.33966 0.34630 0.36546 0.37090 Eigenvalues --- 0.37224 0.38730 0.46405 0.47254 0.48627 Eigenvalues --- 0.70158 1.18903 1.19904 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56281 0.45868 0.23194 -0.21587 0.16610 R5 D91 D75 R19 D72 1 -0.15864 0.15782 -0.15196 -0.14625 -0.14406 RFO step: Lambda0=1.492600183D-05 Lambda=-5.61603344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03529574 RMS(Int)= 0.00141953 Iteration 2 RMS(Cart)= 0.00121589 RMS(Int)= 0.00063167 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00063167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81952 -0.00037 0.00000 -0.00464 -0.00465 2.81487 R2 2.87473 -0.00042 0.00000 0.00112 0.00083 2.87556 R3 2.12929 -0.00004 0.00000 -0.00044 -0.00044 2.12885 R4 2.12702 -0.00012 0.00000 -0.00285 -0.00261 2.12442 R5 2.66556 -0.01096 0.00000 -0.02234 -0.02233 2.64323 R6 2.08218 -0.00045 0.00000 0.00087 0.00087 2.08305 R7 4.08251 0.00078 0.00000 0.02199 0.02114 4.10364 R8 4.46633 0.00217 0.00000 0.08648 0.08747 4.55380 R9 2.80627 0.00204 0.00000 0.00861 0.00886 2.81512 R10 2.62864 0.00956 0.00000 0.00695 0.00689 2.63553 R11 2.08459 0.00094 0.00000 -0.00111 -0.00111 2.08348 R12 4.03097 -0.00034 0.00000 0.05932 0.05948 4.09045 R13 2.12821 0.00004 0.00000 -0.00019 -0.00019 2.12803 R14 2.12382 0.00020 0.00000 0.00007 0.00007 2.12388 R15 4.67631 0.00035 0.00000 -0.06224 -0.06258 4.61372 R16 2.07618 0.00062 0.00000 0.00188 0.00188 2.07806 R17 2.63950 -0.00138 0.00000 -0.00107 -0.00111 2.63838 R18 2.07497 0.00167 0.00000 0.00281 0.00281 2.07777 R19 2.66855 0.00159 0.00000 -0.00279 -0.00233 2.66622 R20 2.81817 0.00008 0.00000 -0.00389 -0.00396 2.81422 R21 2.06565 0.00020 0.00000 -0.00058 -0.00058 2.06507 R22 2.80445 -0.00009 0.00000 0.00541 0.00517 2.80963 R23 2.06067 0.00062 0.00000 0.00231 0.00227 2.06294 R24 2.30688 0.00050 0.00000 -0.00026 -0.00026 2.30662 R25 2.66518 0.00052 0.00000 -0.00080 -0.00081 2.66436 R26 2.30588 0.00020 0.00000 0.00036 0.00036 2.30624 R27 2.66245 0.00129 0.00000 0.00232 0.00216 2.66462 A1 1.98994 0.00050 0.00000 -0.00567 -0.00677 1.98317 A2 1.86206 -0.00018 0.00000 0.00562 0.00573 1.86779 A3 1.93052 0.00004 0.00000 -0.00420 -0.00309 1.92743 A4 1.90342 -0.00022 0.00000 -0.00152 -0.00080 1.90262 A5 1.91367 -0.00029 0.00000 0.00729 0.00685 1.92051 A6 1.85885 0.00013 0.00000 -0.00136 -0.00169 1.85716 A7 2.06680 0.00180 0.00000 0.01378 0.01490 2.08170 A8 2.02439 -0.00076 0.00000 -0.00040 -0.00188 2.02252 A9 1.79497 -0.00062 0.00000 -0.03349 -0.03392 1.76104 A10 2.27247 -0.00075 0.00000 -0.04411 -0.04566 2.22681 A11 2.10298 -0.00124 0.00000 0.00084 0.00066 2.10364 A12 1.57073 0.00171 0.00000 0.03475 0.03526 1.60599 A13 1.37052 0.00129 0.00000 0.05229 0.05227 1.42280 A14 1.74520 -0.00060 0.00000 -0.03294 -0.03357 1.71164 A15 1.47489 -0.00063 0.00000 -0.03965 -0.03980 1.43509 A16 2.09900 -0.00232 0.00000 -0.00749 -0.00749 2.09151 A17 2.01861 0.00026 0.00000 0.00286 0.00185 2.02046 A18 1.75828 -0.00019 0.00000 -0.02169 -0.02192 1.73636 A19 2.06809 0.00248 0.00000 0.02600 0.02581 2.09391 A20 1.62327 0.00004 0.00000 0.00652 0.00652 1.62980 A21 1.74709 -0.00077 0.00000 -0.03088 -0.03056 1.71653 A22 1.97071 -0.00079 0.00000 0.00767 0.00783 1.97854 A23 1.90676 -0.00012 0.00000 -0.00108 -0.00106 1.90570 A24 1.92346 0.00040 0.00000 -0.00223 -0.00231 1.92114 A25 1.88227 0.00048 0.00000 -0.00543 -0.00534 1.87693 A26 1.92858 0.00002 0.00000 -0.00330 -0.00348 1.92509 A27 1.84737 0.00006 0.00000 0.00408 0.00409 1.85146 A28 1.76389 0.00099 0.00000 0.05834 0.05867 1.82256 A29 2.12401 -0.00376 0.00000 -0.00777 -0.01007 2.11394 A30 2.05297 0.00268 0.00000 0.00603 0.00517 2.05814 A31 2.06238 0.00171 0.00000 0.03024 0.02874 2.09112 A32 2.06288 -0.00205 0.00000 -0.00026 -0.00023 2.06266 A33 2.07185 0.00454 0.00000 0.03091 0.03037 2.10222 A34 2.11920 -0.00223 0.00000 -0.01648 -0.01769 2.10151 A35 1.86842 -0.00004 0.00000 0.00099 0.00080 1.86922 A36 1.75938 0.00007 0.00000 -0.00413 -0.00385 1.75553 A37 1.59688 -0.00013 0.00000 -0.02321 -0.02315 1.57373 A38 1.85706 0.00013 0.00000 0.00637 0.00612 1.86318 A39 2.20667 -0.00068 0.00000 -0.00709 -0.00725 2.19942 A40 2.07739 0.00064 0.00000 0.01700 0.01687 2.09426 A41 1.88527 -0.00053 0.00000 -0.00422 -0.00480 1.88047 A42 1.63957 0.00155 0.00000 0.05620 0.05677 1.69635 A43 1.87413 -0.00009 0.00000 -0.00223 -0.00305 1.87108 A44 2.20357 0.00026 0.00000 -0.00027 -0.00150 2.20206 A45 2.15090 -0.00078 0.00000 -0.02956 -0.03223 2.11867 A46 1.68622 -0.00122 0.00000 -0.04301 -0.04370 1.64252 A47 1.52604 0.00077 0.00000 0.01045 0.01052 1.53656 A48 1.47378 0.00039 0.00000 0.04210 0.04256 1.51635 A49 2.35574 -0.00017 0.00000 -0.00076 -0.00093 2.35481 A50 1.90066 0.00017 0.00000 0.00065 0.00096 1.90162 A51 2.02673 0.00000 0.00000 0.00012 -0.00002 2.02671 A52 2.35019 0.00026 0.00000 0.00262 0.00271 2.35289 A53 1.90377 -0.00022 0.00000 0.00104 0.00025 1.90402 A54 2.02768 -0.00001 0.00000 -0.00172 -0.00163 2.02605 A55 1.88208 0.00009 0.00000 0.00229 0.00151 1.88359 D1 -0.63556 -0.00121 0.00000 0.02943 0.02933 -0.60623 D2 2.94394 -0.00040 0.00000 -0.00358 -0.00391 2.94003 D3 1.05885 0.00098 0.00000 0.05515 0.05530 1.11415 D4 1.09712 0.00189 0.00000 0.08949 0.08736 1.18448 D5 1.46666 -0.00131 0.00000 0.02797 0.02814 1.49480 D6 -1.23703 -0.00050 0.00000 -0.00504 -0.00510 -1.24213 D7 -3.12212 0.00087 0.00000 0.05369 0.05412 -3.06800 D8 -3.08385 0.00178 0.00000 0.08802 0.08618 -2.99767 D9 -2.80168 -0.00124 0.00000 0.02735 0.02776 -2.77392 D10 0.77782 -0.00042 0.00000 -0.00566 -0.00548 0.77234 D11 -1.10728 0.00095 0.00000 0.05307 0.05374 -1.05354 D12 -1.06900 0.00186 0.00000 0.08740 0.08579 -0.98321 D13 0.07076 -0.00048 0.00000 -0.03373 -0.03411 0.03665 D14 2.16518 -0.00046 0.00000 -0.03637 -0.03652 2.12866 D15 -2.09527 -0.00023 0.00000 -0.03333 -0.03350 -2.12877 D16 -2.00814 -0.00041 0.00000 -0.03615 -0.03647 -2.04461 D17 0.08627 -0.00040 0.00000 -0.03880 -0.03888 0.04739 D18 2.10902 -0.00017 0.00000 -0.03575 -0.03586 2.07315 D19 2.24592 -0.00028 0.00000 -0.03775 -0.03784 2.20808 D20 -1.94285 -0.00027 0.00000 -0.04039 -0.04025 -1.98310 D21 0.07989 -0.00003 0.00000 -0.03735 -0.03723 0.04266 D22 0.72959 0.00047 0.00000 0.01053 0.00966 0.73925 D23 -1.47964 0.00001 0.00000 0.01554 0.01563 -1.46401 D24 2.74644 0.00036 0.00000 0.01428 0.01393 2.76038 D25 -2.85401 0.00320 0.00000 0.10521 0.10460 -2.74941 D26 0.60717 0.00061 0.00000 -0.00127 -0.00106 0.60611 D27 -0.17062 0.00252 0.00000 0.13965 0.13900 -0.03162 D28 -2.99262 -0.00007 0.00000 0.03317 0.03334 -2.95928 D29 1.60289 0.00270 0.00000 0.12220 0.12117 1.72406 D30 -1.21911 0.00012 0.00000 0.01572 0.01551 -1.20360 D31 1.16509 0.00304 0.00000 0.12550 0.12479 1.28988 D32 -1.65691 0.00046 0.00000 0.01902 0.01913 -1.63778 D33 -0.98550 -0.00114 0.00000 -0.04863 -0.04870 -1.03420 D34 0.92930 -0.00077 0.00000 -0.03101 -0.03149 0.89781 D35 1.09521 0.00108 0.00000 -0.02958 -0.02919 1.06602 D36 3.01002 0.00146 0.00000 -0.01195 -0.01198 2.99803 D37 -3.07591 0.00010 0.00000 -0.02506 -0.02551 -3.10142 D38 -1.16111 0.00048 0.00000 -0.00744 -0.00830 -1.16941 D39 0.54656 -0.00108 0.00000 0.00772 0.00803 0.55459 D40 -1.56186 -0.00076 0.00000 0.00797 0.00812 -1.55374 D41 2.70978 -0.00112 0.00000 0.00793 0.00809 2.71786 D42 -3.06176 0.00059 0.00000 0.06271 0.06264 -2.99912 D43 1.11300 0.00091 0.00000 0.06297 0.06274 1.17573 D44 -0.89855 0.00055 0.00000 0.06292 0.06270 -0.83585 D45 -1.19761 -0.00032 0.00000 0.01571 0.01591 -1.18170 D46 2.97715 0.00000 0.00000 0.01596 0.01600 2.99315 D47 0.96560 -0.00036 0.00000 0.01592 0.01596 0.98157 D48 -0.62569 0.00033 0.00000 0.01940 0.01934 -0.60635 D49 2.76957 -0.00043 0.00000 -0.03830 -0.03921 2.73035 D50 2.99559 -0.00075 0.00000 -0.03075 -0.03083 2.96475 D51 0.10766 -0.00151 0.00000 -0.08845 -0.08939 0.01827 D52 1.19442 -0.00034 0.00000 -0.00360 -0.00386 1.19056 D53 -1.69351 -0.00110 0.00000 -0.06130 -0.06242 -1.75592 D54 1.12148 -0.00010 0.00000 -0.01862 -0.01881 1.10267 D55 -0.81676 -0.00027 0.00000 -0.02424 -0.02421 -0.84097 D56 -2.91012 -0.00090 0.00000 -0.03567 -0.03577 -2.94590 D57 -1.00044 0.00231 0.00000 -0.00868 -0.00886 -1.00930 D58 -2.93868 0.00215 0.00000 -0.01430 -0.01426 -2.95295 D59 1.25114 0.00152 0.00000 -0.02573 -0.02582 1.22532 D60 -3.08860 -0.00012 0.00000 -0.03195 -0.03190 -3.12050 D61 1.25635 -0.00029 0.00000 -0.03758 -0.03731 1.21904 D62 -0.83701 -0.00092 0.00000 -0.04900 -0.04887 -0.88588 D63 -0.03188 -0.00080 0.00000 -0.02093 -0.02080 -0.05268 D64 -2.38798 -0.00066 0.00000 -0.01915 -0.01919 -2.40717 D65 1.86079 -0.00051 0.00000 -0.01374 -0.01459 1.84620 D66 0.02750 0.00029 0.00000 -0.01627 -0.01626 0.01124 D67 2.90821 0.00210 0.00000 0.05035 0.04960 2.95781 D68 -2.80603 -0.00117 0.00000 -0.11198 -0.11329 -2.91932 D69 0.07469 0.00064 0.00000 -0.04536 -0.04744 0.02725 D70 -0.05606 0.00057 0.00000 0.02461 0.02461 -0.03144 D71 -1.80533 -0.00093 0.00000 -0.03571 -0.03589 -1.84122 D72 1.67921 0.00112 0.00000 0.06745 0.06800 1.74722 D73 1.81387 0.00069 0.00000 0.02300 0.02315 1.83702 D74 0.06460 -0.00081 0.00000 -0.03732 -0.03736 0.02725 D75 -2.73404 0.00124 0.00000 0.06583 0.06654 -2.66750 D76 -1.89021 0.00112 0.00000 0.05868 0.05853 -1.83168 D77 2.64371 -0.00038 0.00000 -0.00164 -0.00197 2.64174 D78 -0.15493 0.00168 0.00000 0.10152 0.10192 -0.05301 D79 -1.36879 0.00139 0.00000 0.10475 0.10470 -1.26409 D80 1.83718 0.00087 0.00000 0.06458 0.06447 1.90166 D81 2.96740 0.00137 0.00000 0.10325 0.10338 3.07079 D82 -0.10981 0.00085 0.00000 0.06307 0.06316 -0.04665 D83 0.33869 0.00146 0.00000 0.07963 0.07954 0.41823 D84 -2.73852 0.00094 0.00000 0.03946 0.03932 -2.69920 D85 -0.41673 0.00061 0.00000 0.01528 0.01534 -0.40139 D86 1.20625 0.00046 0.00000 -0.01326 -0.01367 1.19258 D87 -1.92411 0.00060 0.00000 -0.01502 -0.01505 -1.93916 D88 1.50784 0.00059 0.00000 0.03054 0.03052 1.53836 D89 3.13081 0.00043 0.00000 0.00200 0.00151 3.13233 D90 0.00046 0.00057 0.00000 0.00024 0.00013 0.00058 D91 -1.96392 -0.00114 0.00000 -0.06190 -0.06029 -2.02422 D92 -0.34094 -0.00129 0.00000 -0.09044 -0.08930 -0.43025 D93 2.81188 -0.00116 0.00000 -0.09220 -0.09069 2.72120 D94 -1.72956 0.00114 0.00000 0.07116 0.07166 -1.65789 D95 -0.06966 -0.00003 0.00000 0.03967 0.03975 -0.02991 D96 3.08079 0.00008 0.00000 0.03829 0.03867 3.11945 D97 0.11039 -0.00048 0.00000 -0.06332 -0.06336 0.04703 D98 -2.98018 -0.00091 0.00000 -0.09531 -0.09530 -3.07548 Item Value Threshold Converged? Maximum Force 0.010963 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.249091 0.001800 NO RMS Displacement 0.035265 0.001200 NO Predicted change in Energy=-3.693333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.636889 0.870509 -0.153512 2 6 0 0.397636 0.236940 -0.684220 3 6 0 0.220167 2.930137 -0.442186 4 6 0 1.548194 2.385607 -0.043398 5 1 0 1.815492 0.437909 0.871204 6 1 0 2.524683 0.581120 -0.779519 7 1 0 1.733176 2.690544 1.024733 8 1 0 2.364172 2.864871 -0.649747 9 6 0 -0.845912 0.787738 -0.357607 10 1 0 -1.764255 0.184544 -0.402962 11 6 0 -0.932447 2.175064 -0.226717 12 1 0 -1.912654 2.666083 -0.142965 13 1 0 0.154014 4.028440 -0.512391 14 1 0 0.482980 -0.825359 -0.965848 15 6 0 0.272156 2.482384 -2.559307 16 6 0 0.330739 1.078314 -2.685036 17 6 0 1.721050 0.729784 -3.080146 18 6 0 1.621523 3.001943 -2.915732 19 1 0 -0.611958 3.105256 -2.716027 20 1 0 -0.507380 0.416124 -2.910383 21 8 0 2.316389 -0.310492 -3.310981 22 8 0 2.110631 4.113396 -3.037602 23 8 0 2.477657 1.914741 -3.186434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489566 0.000000 3 C 2.516447 2.709869 0.000000 4 C 1.521681 2.520160 1.489699 0.000000 5 H 1.126537 2.114249 3.237477 2.168287 0.000000 6 H 1.124192 2.156819 3.307941 2.179812 1.802317 7 H 2.170267 3.274806 2.120955 1.126102 2.259360 8 H 2.180062 3.282449 2.155018 1.123910 2.916245 9 C 2.492551 1.398738 2.394484 2.895455 2.952191 10 H 3.478585 2.180740 3.387883 3.993280 3.808187 11 C 2.882483 2.394735 1.394662 2.496300 3.431371 12 H 3.977871 3.395752 2.169835 3.473623 4.460087 13 H 3.507169 3.803202 1.102530 2.205129 4.191271 14 H 2.206210 1.102305 3.800927 3.506550 2.597343 15 C 3.201325 2.928090 2.164575 2.822665 4.281374 16 C 2.856190 2.171555 2.910644 3.188960 3.906591 17 C 2.931223 2.781147 3.748738 3.463159 3.963241 18 C 3.488998 3.758030 2.843833 2.938631 4.577421 19 H 4.076504 3.657152 2.427643 3.510997 5.086794 20 H 3.522030 2.409765 3.597441 4.040279 4.438087 21 O 3.438909 3.298662 4.808930 4.305366 4.278046 22 O 4.365629 4.847645 3.422007 3.502406 5.373553 23 O 3.316011 3.660953 3.695699 3.311238 4.368515 6 7 8 9 10 6 H 0.000000 7 H 2.886430 0.000000 8 H 2.293060 1.797896 0.000000 9 C 3.403177 3.490448 3.834641 0.000000 10 H 4.323662 4.533251 4.928384 1.099660 0.000000 11 C 3.846816 2.989547 3.394479 1.396171 2.164518 12 H 4.943909 3.828341 4.311333 2.170758 2.499531 13 H 4.192307 2.578074 2.501511 3.394991 4.297356 14 H 2.486252 4.229298 4.154106 2.176693 2.527214 15 C 3.443301 3.875983 2.858189 2.994893 3.751914 16 C 2.948149 4.281179 3.386597 2.624095 3.224234 17 C 2.441477 4.549149 3.298339 3.742309 4.428538 18 C 3.352535 3.954327 2.388515 4.187476 5.071020 19 H 4.467644 4.434514 3.631067 3.314781 3.899822 20 H 3.709610 5.067367 4.399165 2.601801 2.814343 21 O 2.691961 5.305164 4.143354 4.464155 5.035205 22 O 4.212760 4.320826 2.706464 5.194567 6.114895 23 O 2.752090 4.346268 2.711164 4.507606 5.360514 11 12 13 14 15 11 C 0.000000 12 H 1.099509 0.000000 13 H 2.167259 2.502721 0.000000 14 H 3.398865 4.313509 4.886021 0.000000 15 C 2.643196 3.262798 2.567900 3.677597 0.000000 16 C 2.973522 3.743788 3.668087 2.569583 1.410904 17 C 4.155952 5.057676 4.464314 2.901989 2.332847 18 C 3.799644 4.504604 2.997220 4.443711 1.489219 19 H 2.676683 2.916390 2.508982 4.439792 1.092789 20 H 3.236760 3.833499 4.385959 2.510640 2.236149 21 O 5.123047 6.064745 5.597705 3.020948 3.541759 22 O 4.573677 5.163377 3.195662 5.597562 2.503788 23 O 4.522886 5.394632 4.125232 4.051899 2.362148 16 17 18 19 20 16 C 0.000000 17 C 1.486792 0.000000 18 C 2.328024 2.280274 0.000000 19 H 2.235650 3.349385 2.244771 0.000000 20 H 1.091660 2.256790 3.349436 2.698174 0.000000 21 O 2.502678 1.220609 3.407534 4.538339 2.943148 22 O 3.536105 3.406231 1.220411 2.921001 4.532106 23 O 2.358021 1.409920 1.410054 3.344298 3.351492 21 22 23 21 O 0.000000 22 O 4.437100 0.000000 23 O 2.234543 2.234041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980504 0.740043 1.442813 2 6 0 1.375531 1.329075 0.132927 3 6 0 1.346652 -1.380634 0.138524 4 6 0 0.936948 -0.781011 1.439215 5 1 0 1.739454 1.083653 2.201109 6 1 0 -0.010620 1.152980 1.775926 7 1 0 1.637052 -1.173210 2.229241 8 1 0 -0.089004 -1.138224 1.727307 9 6 0 2.309610 0.659414 -0.664266 10 1 0 2.894602 1.195029 -1.425944 11 6 0 2.296750 -0.736659 -0.653746 12 1 0 2.888316 -1.304182 -1.386472 13 1 0 1.197155 -2.468907 0.044264 14 1 0 1.230071 2.416985 0.031098 15 6 0 -0.309735 -0.727991 -1.092663 16 6 0 -0.274077 0.682148 -1.122435 17 6 0 -1.374585 1.168436 -0.248962 18 6 0 -1.460455 -1.110124 -0.228028 19 1 0 0.017725 -1.396117 -1.893017 20 1 0 0.127416 1.299597 -1.928215 21 8 0 -1.786630 2.267069 0.087361 22 8 0 -1.983749 -2.165649 0.090456 23 8 0 -2.053999 0.058106 0.292737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186526 0.8849852 0.6786704 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8710559080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.004981 0.001346 -0.016849 Ang= -2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.499919964705E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 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 0.000385322 -0.000443260 0.000331347 2 6 -0.004740263 0.001511094 0.003249215 3 6 0.000328826 0.001095902 0.001543161 4 6 -0.000064222 0.000041658 0.000040751 5 1 0.000378656 -0.000153129 -0.000099756 6 1 -0.000404085 0.000054574 -0.000214148 7 1 -0.000267713 -0.000098569 0.000076993 8 1 0.000113752 0.000034977 0.000042579 9 6 0.002834057 -0.000693756 -0.003645950 10 1 0.000834847 -0.001136683 0.001665756 11 6 -0.000109534 0.000378777 -0.001863650 12 1 -0.000171378 -0.000180913 0.000946022 13 1 0.000378113 -0.000021602 -0.000969130 14 1 -0.000104046 0.000372344 -0.000649104 15 6 0.000262747 -0.000739584 -0.001098309 16 6 0.000724289 -0.000208891 0.003172521 17 6 -0.000073990 0.000661599 -0.000280743 18 6 -0.000230296 -0.000165712 -0.000621887 19 1 -0.000221750 -0.000266517 0.000521584 20 1 0.000191561 0.000004122 -0.001928811 21 8 -0.000002666 -0.000058969 -0.000372933 22 8 0.000240056 -0.000046629 0.000945859 23 8 -0.000282283 0.000059167 -0.000791368 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740263 RMS 0.001155737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004059644 RMS 0.000415411 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09840 0.00135 0.00293 0.00495 0.00536 Eigenvalues --- 0.01048 0.01358 0.01515 0.01673 0.01846 Eigenvalues --- 0.02009 0.02135 0.02210 0.02790 0.02854 Eigenvalues --- 0.02951 0.03068 0.03383 0.03482 0.03576 Eigenvalues --- 0.03866 0.03898 0.04166 0.04201 0.04374 Eigenvalues --- 0.04932 0.05337 0.05454 0.06609 0.06758 Eigenvalues --- 0.07144 0.07778 0.08836 0.09660 0.10224 Eigenvalues --- 0.11089 0.11205 0.14289 0.15112 0.21850 Eigenvalues --- 0.25922 0.26221 0.28475 0.30119 0.30763 Eigenvalues --- 0.31585 0.31745 0.32184 0.32260 0.32733 Eigenvalues --- 0.32799 0.33985 0.34670 0.36566 0.37119 Eigenvalues --- 0.37237 0.38756 0.46641 0.47617 0.49099 Eigenvalues --- 0.70239 1.18905 1.19911 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56513 0.45967 0.22698 -0.21673 0.16687 R5 D91 D75 R19 D72 1 -0.16211 0.15609 -0.14940 -0.14830 -0.14041 RFO step: Lambda0=1.303245679D-06 Lambda=-8.21760474D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01947116 RMS(Int)= 0.00034316 Iteration 2 RMS(Cart)= 0.00032819 RMS(Int)= 0.00015664 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00015664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81487 0.00019 0.00000 0.00009 0.00008 2.81496 R2 2.87556 0.00006 0.00000 0.00099 0.00102 2.87658 R3 2.12885 0.00003 0.00000 -0.00063 -0.00063 2.12821 R4 2.12442 0.00009 0.00000 0.00005 0.00018 2.12460 R5 2.64323 -0.00406 0.00000 -0.01046 -0.01047 2.63276 R6 2.08305 -0.00020 0.00000 -0.00045 -0.00045 2.08261 R7 4.10364 -0.00004 0.00000 -0.00203 -0.00241 4.10124 R8 4.55380 0.00041 0.00000 0.02218 0.02241 4.57621 R9 2.81512 -0.00024 0.00000 -0.00255 -0.00246 2.81266 R10 2.63553 0.00030 0.00000 -0.00025 -0.00024 2.63529 R11 2.08348 0.00002 0.00000 -0.00097 -0.00097 2.08251 R12 4.09045 -0.00036 0.00000 0.02583 0.02584 4.11630 R13 2.12803 0.00000 0.00000 0.00023 0.00023 2.12826 R14 2.12388 0.00007 0.00000 0.00060 0.00060 2.12448 R15 4.61372 0.00030 0.00000 -0.04213 -0.04210 4.57163 R16 2.07806 -0.00014 0.00000 -0.00050 -0.00050 2.07756 R17 2.63838 0.00074 0.00000 -0.00008 -0.00009 2.63829 R18 2.07777 0.00014 0.00000 0.00001 0.00001 2.07779 R19 2.66622 -0.00060 0.00000 -0.00422 -0.00417 2.66205 R20 2.81422 -0.00013 0.00000 -0.00310 -0.00310 2.81111 R21 2.06507 -0.00005 0.00000 -0.00061 -0.00061 2.06446 R22 2.80963 -0.00018 0.00000 0.00242 0.00235 2.81198 R23 2.06294 0.00018 0.00000 0.00027 0.00035 2.06329 R24 2.30662 0.00012 0.00000 -0.00016 -0.00016 2.30645 R25 2.66436 -0.00018 0.00000 0.00023 0.00019 2.66455 R26 2.30624 -0.00004 0.00000 0.00026 0.00026 2.30651 R27 2.66462 -0.00024 0.00000 0.00037 0.00029 2.66491 A1 1.98317 0.00005 0.00000 -0.00114 -0.00140 1.98177 A2 1.86779 -0.00001 0.00000 0.00411 0.00416 1.87195 A3 1.92743 -0.00002 0.00000 -0.00394 -0.00378 1.92365 A4 1.90262 0.00002 0.00000 0.00253 0.00268 1.90530 A5 1.92051 -0.00009 0.00000 -0.00032 -0.00038 1.92013 A6 1.85716 0.00005 0.00000 -0.00100 -0.00104 1.85612 A7 2.08170 0.00036 0.00000 0.00750 0.00766 2.08936 A8 2.02252 -0.00013 0.00000 -0.00072 -0.00094 2.02158 A9 1.76104 -0.00015 0.00000 -0.01463 -0.01472 1.74632 A10 2.22681 -0.00017 0.00000 -0.01925 -0.01967 2.20714 A11 2.10364 -0.00016 0.00000 0.00041 0.00032 2.10395 A12 1.60599 0.00011 0.00000 0.00651 0.00664 1.61263 A13 1.42280 0.00011 0.00000 0.01848 0.01853 1.44132 A14 1.71164 -0.00012 0.00000 -0.00960 -0.00971 1.70192 A15 1.43509 -0.00017 0.00000 -0.01772 -0.01766 1.41743 A16 2.09151 -0.00025 0.00000 0.00162 0.00158 2.09309 A17 2.02046 0.00000 0.00000 0.00495 0.00488 2.02534 A18 1.73636 0.00016 0.00000 0.00464 0.00447 1.74082 A19 2.09391 0.00043 0.00000 0.00558 0.00521 2.09911 A20 1.62980 -0.00043 0.00000 -0.01745 -0.01738 1.61242 A21 1.71653 -0.00014 0.00000 -0.01625 -0.01609 1.70044 A22 1.97854 -0.00025 0.00000 0.00247 0.00240 1.98094 A23 1.90570 0.00003 0.00000 -0.00006 0.00000 1.90570 A24 1.92114 0.00011 0.00000 -0.00158 -0.00159 1.91955 A25 1.87693 0.00011 0.00000 -0.00316 -0.00311 1.87382 A26 1.92509 0.00000 0.00000 -0.00040 -0.00042 1.92467 A27 1.85146 0.00002 0.00000 0.00275 0.00274 1.85420 A28 1.82256 0.00017 0.00000 0.03244 0.03245 1.85500 A29 2.11394 -0.00119 0.00000 -0.00927 -0.00976 2.10418 A30 2.05814 0.00058 0.00000 0.00354 0.00332 2.06147 A31 2.09112 0.00073 0.00000 0.01494 0.01458 2.10570 A32 2.06266 -0.00034 0.00000 -0.00028 -0.00028 2.06238 A33 2.10222 0.00054 0.00000 -0.00193 -0.00216 2.10006 A34 2.10151 -0.00013 0.00000 0.00787 0.00762 2.10913 A35 1.86922 0.00020 0.00000 -0.00005 -0.00030 1.86891 A36 1.75553 -0.00026 0.00000 -0.02124 -0.02112 1.73441 A37 1.57373 -0.00019 0.00000 -0.01277 -0.01254 1.56119 A38 1.86318 0.00013 0.00000 0.00618 0.00607 1.86926 A39 2.19942 -0.00008 0.00000 0.00025 0.00008 2.19951 A40 2.09426 0.00009 0.00000 0.01152 0.01118 2.10544 A41 1.88047 -0.00012 0.00000 0.00070 0.00046 1.88093 A42 1.69635 0.00050 0.00000 0.03306 0.03314 1.72948 A43 1.87108 -0.00011 0.00000 -0.00393 -0.00417 1.86691 A44 2.20206 0.00009 0.00000 -0.00459 -0.00486 2.19721 A45 2.11867 -0.00024 0.00000 -0.01239 -0.01308 2.10559 A46 1.64252 -0.00032 0.00000 -0.02217 -0.02242 1.62010 A47 1.53656 0.00032 0.00000 0.00997 0.01006 1.54662 A48 1.51635 0.00007 0.00000 0.02446 0.02459 1.54093 A49 2.35481 -0.00011 0.00000 -0.00138 -0.00141 2.35340 A50 1.90162 0.00017 0.00000 0.00134 0.00146 1.90308 A51 2.02671 -0.00005 0.00000 0.00011 0.00000 2.02671 A52 2.35289 -0.00001 0.00000 0.00151 0.00150 2.35439 A53 1.90402 0.00002 0.00000 -0.00195 -0.00212 1.90191 A54 2.02605 -0.00001 0.00000 0.00085 0.00084 2.02689 A55 1.88359 -0.00019 0.00000 0.00003 -0.00016 1.88342 D1 -0.60623 -0.00001 0.00000 0.02608 0.02606 -0.58017 D2 2.94003 -0.00013 0.00000 0.00772 0.00762 2.94765 D3 1.11415 0.00013 0.00000 0.02714 0.02716 1.14131 D4 1.18448 0.00034 0.00000 0.04567 0.04523 1.22971 D5 1.49480 0.00004 0.00000 0.03137 0.03143 1.52623 D6 -1.24213 -0.00008 0.00000 0.01301 0.01298 -1.22914 D7 -3.06800 0.00019 0.00000 0.03243 0.03252 -3.03548 D8 -2.99767 0.00039 0.00000 0.05096 0.05059 -2.94708 D9 -2.77392 0.00009 0.00000 0.03045 0.03055 -2.74337 D10 0.77234 -0.00003 0.00000 0.01209 0.01211 0.78444 D11 -1.05354 0.00023 0.00000 0.03151 0.03164 -1.02190 D12 -0.98321 0.00044 0.00000 0.05003 0.04971 -0.93349 D13 0.03665 -0.00016 0.00000 -0.02272 -0.02280 0.01385 D14 2.12866 -0.00016 0.00000 -0.02518 -0.02518 2.10348 D15 -2.12877 -0.00006 0.00000 -0.02279 -0.02278 -2.15155 D16 -2.04461 -0.00019 0.00000 -0.02895 -0.02904 -2.07365 D17 0.04739 -0.00019 0.00000 -0.03140 -0.03142 0.01598 D18 2.07315 -0.00009 0.00000 -0.02902 -0.02902 2.04413 D19 2.20808 -0.00022 0.00000 -0.02903 -0.02911 2.17897 D20 -1.98310 -0.00022 0.00000 -0.03148 -0.03150 -2.01460 D21 0.04266 -0.00012 0.00000 -0.02909 -0.02910 0.01356 D22 0.73925 0.00010 0.00000 0.00606 0.00587 0.74512 D23 -1.46401 0.00011 0.00000 0.01063 0.01068 -1.45333 D24 2.76038 0.00010 0.00000 0.00836 0.00828 2.76866 D25 -2.74941 0.00067 0.00000 0.04221 0.04198 -2.70743 D26 0.60611 -0.00005 0.00000 -0.00831 -0.00829 0.59782 D27 -0.03162 0.00081 0.00000 0.06129 0.06112 0.02950 D28 -2.95928 0.00009 0.00000 0.01077 0.01085 -2.94843 D29 1.72406 0.00072 0.00000 0.05406 0.05383 1.77789 D30 -1.20360 0.00000 0.00000 0.00354 0.00356 -1.20004 D31 1.28988 0.00072 0.00000 0.05185 0.05182 1.34170 D32 -1.63778 0.00000 0.00000 0.00133 0.00155 -1.63623 D33 -1.03420 -0.00024 0.00000 -0.03475 -0.03482 -1.06902 D34 0.89781 -0.00019 0.00000 -0.02593 -0.02604 0.87177 D35 1.06602 0.00013 0.00000 -0.02768 -0.02764 1.03839 D36 2.99803 0.00018 0.00000 -0.01886 -0.01885 2.97918 D37 -3.10142 -0.00002 0.00000 -0.02727 -0.02734 -3.12876 D38 -1.16941 0.00002 0.00000 -0.01845 -0.01856 -1.18797 D39 0.55459 -0.00033 0.00000 0.00339 0.00347 0.55806 D40 -1.55374 -0.00029 0.00000 0.00411 0.00412 -1.54962 D41 2.71786 -0.00037 0.00000 0.00283 0.00282 2.72068 D42 -2.99912 0.00021 0.00000 0.03548 0.03554 -2.96358 D43 1.17573 0.00026 0.00000 0.03620 0.03619 1.21193 D44 -0.83585 0.00018 0.00000 0.03492 0.03490 -0.80096 D45 -1.18170 0.00014 0.00000 0.02078 0.02089 -1.16081 D46 2.99315 0.00018 0.00000 0.02150 0.02154 3.01470 D47 0.98157 0.00010 0.00000 0.02021 0.02024 1.00181 D48 -0.60635 0.00016 0.00000 0.01466 0.01463 -0.59172 D49 2.73035 -0.00022 0.00000 -0.01872 -0.01870 2.71165 D50 2.96475 -0.00030 0.00000 -0.01858 -0.01869 2.94607 D51 0.01827 -0.00069 0.00000 -0.05196 -0.05201 -0.03374 D52 1.19056 0.00005 0.00000 0.00989 0.00969 1.20025 D53 -1.75592 -0.00034 0.00000 -0.02349 -0.02364 -1.77956 D54 1.10267 -0.00004 0.00000 -0.03016 -0.03017 1.07250 D55 -0.84097 -0.00014 0.00000 -0.02834 -0.02828 -0.86925 D56 -2.94590 -0.00016 0.00000 -0.03492 -0.03501 -2.98090 D57 -1.00930 0.00029 0.00000 -0.02859 -0.02855 -1.03786 D58 -2.95295 0.00019 0.00000 -0.02677 -0.02666 -2.97961 D59 1.22532 0.00017 0.00000 -0.03335 -0.03339 1.19193 D60 -3.12050 -0.00004 0.00000 -0.02814 -0.02825 3.13444 D61 1.21904 -0.00014 0.00000 -0.02632 -0.02636 1.19269 D62 -0.88588 -0.00015 0.00000 -0.03290 -0.03308 -0.91896 D63 -0.05268 -0.00027 0.00000 -0.02162 -0.02159 -0.07427 D64 -2.40717 -0.00017 0.00000 -0.02039 -0.02031 -2.42749 D65 1.84620 -0.00009 0.00000 -0.01814 -0.01838 1.82783 D66 0.01124 -0.00004 0.00000 -0.01094 -0.01093 0.00031 D67 2.95781 0.00043 0.00000 0.02129 0.02143 2.97924 D68 -2.91932 -0.00050 0.00000 -0.05772 -0.05816 -2.97747 D69 0.02725 -0.00004 0.00000 -0.02549 -0.02579 0.00146 D70 -0.03144 0.00030 0.00000 0.03190 0.03187 0.00042 D71 -1.84122 -0.00017 0.00000 -0.00390 -0.00386 -1.84507 D72 1.74722 0.00050 0.00000 0.04733 0.04737 1.79459 D73 1.83702 0.00014 0.00000 0.01058 0.01052 1.84754 D74 0.02725 -0.00033 0.00000 -0.02521 -0.02521 0.00204 D75 -2.66750 0.00034 0.00000 0.02601 0.02602 -2.64148 D76 -1.83168 0.00044 0.00000 0.04878 0.04870 -1.78297 D77 2.64174 -0.00003 0.00000 0.01298 0.01298 2.65472 D78 -0.05301 0.00064 0.00000 0.06421 0.06421 0.01119 D79 -1.26409 0.00062 0.00000 0.04971 0.04960 -1.21450 D80 1.90166 0.00050 0.00000 0.02705 0.02680 1.92846 D81 3.07079 0.00047 0.00000 0.05623 0.05642 3.12721 D82 -0.04665 0.00035 0.00000 0.03357 0.03363 -0.01302 D83 0.41823 0.00025 0.00000 0.02475 0.02462 0.44285 D84 -2.69920 0.00014 0.00000 0.00209 0.00183 -2.69738 D85 -0.40139 0.00014 0.00000 0.01518 0.01525 -0.38614 D86 1.19258 0.00026 0.00000 0.00701 0.00701 1.19959 D87 -1.93916 0.00017 0.00000 -0.00325 -0.00317 -1.94233 D88 1.53836 0.00017 0.00000 0.02752 0.02742 1.56577 D89 3.13233 0.00029 0.00000 0.01935 0.01917 -3.13169 D90 0.00058 0.00020 0.00000 0.00910 0.00900 0.00958 D91 -2.02422 -0.00036 0.00000 -0.01847 -0.01818 -2.04240 D92 -0.43025 -0.00024 0.00000 -0.02664 -0.02643 -0.45668 D93 2.72120 -0.00033 0.00000 -0.03689 -0.03661 2.68459 D94 -1.65789 0.00034 0.00000 0.02726 0.02751 -1.63039 D95 -0.02991 0.00002 0.00000 0.01210 0.01218 -0.01773 D96 3.11945 -0.00005 0.00000 0.00403 0.00415 3.12360 D97 0.04703 -0.00023 0.00000 -0.02804 -0.02804 0.01899 D98 -3.07548 -0.00033 0.00000 -0.04596 -0.04604 -3.12152 Item Value Threshold Converged? Maximum Force 0.004060 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.085055 0.001800 NO RMS Displacement 0.019445 0.001200 NO Predicted change in Energy=-4.502627D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629796 0.865326 -0.155139 2 6 0 0.380100 0.240083 -0.671153 3 6 0 0.228481 2.937135 -0.443633 4 6 0 1.547878 2.380778 -0.037459 5 1 0 1.827743 0.425610 0.862602 6 1 0 2.503977 0.576141 -0.800278 7 1 0 1.722691 2.678813 1.034454 8 1 0 2.372323 2.857621 -0.634782 9 6 0 -0.854660 0.803775 -0.357128 10 1 0 -1.766183 0.189123 -0.357953 11 6 0 -0.932994 2.192746 -0.239701 12 1 0 -1.905701 2.696484 -0.144693 13 1 0 0.175449 4.033399 -0.542773 14 1 0 0.455455 -0.823062 -0.951513 15 6 0 0.267481 2.463684 -2.569450 16 6 0 0.346712 1.061543 -2.679687 17 6 0 1.739593 0.736255 -3.089953 18 6 0 1.609150 3.006046 -2.913908 19 1 0 -0.630696 3.069472 -2.710089 20 1 0 -0.478123 0.391579 -2.930526 21 8 0 2.346626 -0.294220 -3.333486 22 8 0 2.092025 4.124225 -2.992975 23 8 0 2.475819 1.933039 -3.207558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489610 0.000000 3 C 2.517798 2.710875 0.000000 4 C 1.522220 2.519494 1.488395 0.000000 5 H 1.126202 2.117190 3.251407 2.170510 0.000000 6 H 1.124288 2.154173 3.298389 2.180075 1.801422 7 H 2.170829 3.264820 2.117578 1.126225 2.262187 8 H 2.179598 3.289648 2.153815 1.124226 2.907474 9 C 2.493413 1.393195 2.394139 2.891594 2.970864 10 H 3.468581 2.169613 3.396704 3.986109 3.802891 11 C 2.887402 2.392334 1.394535 2.496194 3.458252 12 H 3.981581 3.396462 2.168412 3.469637 4.484430 13 H 3.507431 3.801002 1.102015 2.206822 4.209667 14 H 2.205434 1.102069 3.801123 3.506205 2.594874 15 C 3.199930 2.925853 2.178250 2.838533 4.285691 16 C 2.838687 2.170281 2.920917 3.188188 3.891744 17 C 2.939701 2.818687 3.759034 3.472596 3.965723 18 C 3.491979 3.767103 2.830769 2.944261 4.579133 19 H 4.061509 3.631035 2.427451 3.516168 5.079178 20 H 3.517176 2.421624 3.628192 4.053569 4.439143 21 O 3.458364 3.352718 4.824877 4.319421 4.288887 22 O 4.345963 4.838193 3.373592 3.474302 5.349306 23 O 3.342608 3.700201 3.701083 3.333327 4.388456 6 7 8 9 10 6 H 0.000000 7 H 2.897909 0.000000 8 H 2.291260 1.800096 0.000000 9 C 3.395385 3.477787 3.835205 0.000000 10 H 4.310418 4.506617 4.932013 1.099396 0.000000 11 C 3.839327 2.985364 3.394594 1.396125 2.173176 12 H 4.936690 3.815224 4.309019 2.175353 2.520278 13 H 4.176241 2.591623 2.493427 3.395005 4.310748 14 H 2.485375 4.220554 4.161987 2.171703 2.512470 15 C 3.419753 3.892563 2.885912 2.984772 3.768307 16 C 2.901997 4.278285 3.392732 2.627550 3.258204 17 C 2.419201 4.559007 3.305814 3.768692 4.478129 18 C 3.342542 3.963526 2.408086 4.178215 5.085355 19 H 4.437370 4.439893 3.656488 3.274136 3.888224 20 H 3.669461 5.078985 4.413258 2.633260 2.884132 21 O 2.683176 5.320443 4.149429 4.506943 5.099276 22 O 4.191244 4.294858 2.691454 5.162948 6.108530 23 O 2.763506 4.372419 2.735826 4.526840 5.399636 11 12 13 14 15 11 C 0.000000 12 H 1.099517 0.000000 13 H 2.169908 2.505393 0.000000 14 H 3.395521 4.314304 4.881669 0.000000 15 C 2.634820 3.264408 2.565131 3.668209 0.000000 16 C 2.978389 3.764650 3.664377 2.559325 1.408698 17 C 4.169895 5.079884 4.450374 2.941667 2.328530 18 C 3.778272 4.485372 2.955205 4.454669 1.487577 19 H 2.638721 2.888947 2.505251 4.407282 1.092465 20 H 3.269808 3.887342 4.403563 2.502681 2.231573 21 O 5.149021 6.098770 5.588414 3.087070 3.537320 22 O 4.523480 5.112041 3.112074 5.596569 2.503145 23 O 4.527210 5.400158 4.099304 4.094839 2.359136 16 17 18 19 20 16 C 0.000000 17 C 1.488035 0.000000 18 C 2.330171 2.280342 0.000000 19 H 2.233390 3.347607 2.249995 0.000000 20 H 1.091845 2.249997 3.345507 2.691279 0.000000 21 O 2.503038 1.220522 3.407590 4.535140 2.934605 22 O 3.538967 3.407632 1.220552 2.933554 4.532352 23 O 2.360349 1.410018 1.410209 3.345055 3.343444 21 22 23 21 O 0.000000 22 O 4.438854 0.000000 23 O 2.234553 2.234870 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972978 0.762389 1.437157 2 6 0 1.377498 1.347211 0.128233 3 6 0 1.360422 -1.363558 0.145049 4 6 0 0.953352 -0.759693 1.443110 5 1 0 1.709931 1.125665 2.207391 6 1 0 -0.031354 1.161402 1.747205 7 1 0 1.668261 -1.136046 2.227742 8 1 0 -0.065186 -1.129603 1.742493 9 6 0 2.305163 0.680163 -0.668936 10 1 0 2.915458 1.232425 -1.397784 11 6 0 2.296722 -0.715910 -0.660323 12 1 0 2.900107 -1.287744 -1.379954 13 1 0 1.196150 -2.448515 0.043470 14 1 0 1.223467 2.433017 0.019343 15 6 0 -0.300653 -0.709176 -1.102905 16 6 0 -0.285629 0.699437 -1.106480 17 6 0 -1.409806 1.147873 -0.240814 18 6 0 -1.434734 -1.132331 -0.238217 19 1 0 0.060081 -1.357578 -1.904731 20 1 0 0.080163 1.333600 -1.916516 21 8 0 -1.856097 2.232433 0.097162 22 8 0 -1.905949 -2.206140 0.100364 23 8 0 -2.071575 0.015575 0.276985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184756 0.8833644 0.6772371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7159909380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000421 -0.000266 -0.009028 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503926974409E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9989 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 0.000237029 0.000058390 -0.000229218 2 6 0.000363200 -0.000396315 0.000912074 3 6 -0.001824103 -0.000216834 0.000466631 4 6 0.000482951 -0.000289349 0.000038236 5 1 0.000063184 0.000008015 -0.000048237 6 1 -0.000073742 0.000069408 0.000153997 7 1 -0.000054298 -0.000066958 0.000002872 8 1 -0.000000923 0.000039282 0.000118859 9 6 -0.000384644 -0.001403131 0.000497684 10 1 -0.000393762 0.000365036 -0.000160757 11 6 0.001167667 0.002666575 0.000701824 12 1 -0.000382039 -0.000739804 -0.000239475 13 1 0.000323569 0.000187359 0.000065331 14 1 -0.000017330 -0.000168100 -0.000002962 15 6 -0.000390006 -0.000037267 -0.000297668 16 6 0.000531715 0.000703302 -0.001359591 17 6 0.000368608 0.000125868 -0.000151622 18 6 0.000217814 -0.000315262 0.000065371 19 1 0.000168123 0.000119750 -0.000049469 20 1 -0.000208610 -0.000531774 -0.000162016 21 8 0.000052706 0.000055910 -0.000112214 22 8 -0.000023321 -0.000220303 -0.000062811 23 8 -0.000223789 -0.000013798 -0.000146839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666575 RMS 0.000558338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255953 RMS 0.000222499 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10238 0.00071 0.00253 0.00431 0.00547 Eigenvalues --- 0.01055 0.01374 0.01530 0.01629 0.01847 Eigenvalues --- 0.01991 0.02130 0.02169 0.02788 0.02893 Eigenvalues --- 0.02964 0.03061 0.03372 0.03491 0.03571 Eigenvalues --- 0.03847 0.03880 0.04147 0.04192 0.04331 Eigenvalues --- 0.04788 0.05295 0.05370 0.06614 0.06653 Eigenvalues --- 0.07143 0.07764 0.08831 0.09656 0.10225 Eigenvalues --- 0.11084 0.11185 0.14279 0.15097 0.21865 Eigenvalues --- 0.25910 0.26207 0.28406 0.30153 0.30795 Eigenvalues --- 0.31578 0.31748 0.32199 0.32262 0.32778 Eigenvalues --- 0.32825 0.34012 0.34671 0.36534 0.37107 Eigenvalues --- 0.37240 0.38747 0.46728 0.47607 0.49250 Eigenvalues --- 0.70153 1.18905 1.19902 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56457 0.46521 0.22770 -0.21598 0.18199 R5 D91 R19 D75 D72 1 -0.16242 0.14757 -0.14734 -0.14286 -0.13564 RFO step: Lambda0=2.265994724D-05 Lambda=-1.12222682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740080 RMS(Int)= 0.00004641 Iteration 2 RMS(Cart)= 0.00004259 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81496 0.00014 0.00000 -0.00030 -0.00029 2.81466 R2 2.87658 0.00003 0.00000 -0.00119 -0.00117 2.87541 R3 2.12821 -0.00004 0.00000 -0.00013 -0.00013 2.12808 R4 2.12460 0.00002 0.00000 -0.00065 -0.00064 2.12396 R5 2.63276 0.00071 0.00000 0.00438 0.00437 2.63712 R6 2.08261 0.00016 0.00000 0.00038 0.00038 2.08299 R7 4.10124 0.00073 0.00000 -0.00044 -0.00048 4.10076 R8 4.57621 0.00049 0.00000 0.00519 0.00522 4.58143 R9 2.81266 0.00060 0.00000 0.00262 0.00263 2.81529 R10 2.63529 -0.00080 0.00000 0.00092 0.00090 2.63619 R11 2.08251 0.00016 0.00000 0.00043 0.00043 2.08293 R12 4.11630 0.00087 0.00000 -0.00823 -0.00821 4.10808 R13 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 R14 2.12448 -0.00005 0.00000 -0.00011 -0.00011 2.12437 R15 4.57163 0.00024 0.00000 -0.02258 -0.02258 4.54904 R16 2.07756 0.00012 0.00000 -0.00009 -0.00009 2.07747 R17 2.63829 0.00126 0.00000 0.00375 0.00372 2.64202 R18 2.07779 -0.00002 0.00000 -0.00035 -0.00035 2.07744 R19 2.66205 0.00020 0.00000 0.00324 0.00326 2.66531 R20 2.81111 0.00006 0.00000 0.00104 0.00105 2.81216 R21 2.06446 -0.00007 0.00000 -0.00028 -0.00028 2.06418 R22 2.81198 0.00024 0.00000 0.00047 0.00045 2.81243 R23 2.06329 0.00031 0.00000 0.00163 0.00165 2.06493 R24 2.30645 0.00000 0.00000 0.00001 0.00001 2.30646 R25 2.66455 -0.00035 0.00000 -0.00142 -0.00143 2.66312 R26 2.30651 -0.00021 0.00000 -0.00002 -0.00002 2.30649 R27 2.66491 -0.00023 0.00000 -0.00115 -0.00116 2.66375 A1 1.98177 0.00008 0.00000 -0.00120 -0.00126 1.98052 A2 1.87195 0.00000 0.00000 0.00120 0.00123 1.87318 A3 1.92365 -0.00001 0.00000 0.00173 0.00175 1.92540 A4 1.90530 -0.00007 0.00000 0.00085 0.00087 1.90617 A5 1.92013 -0.00002 0.00000 -0.00081 -0.00079 1.91934 A6 1.85612 0.00001 0.00000 -0.00179 -0.00181 1.85431 A7 2.08936 -0.00018 0.00000 0.00032 0.00034 2.08969 A8 2.02158 0.00008 0.00000 0.00024 0.00024 2.02182 A9 1.74632 -0.00016 0.00000 -0.00690 -0.00692 1.73940 A10 2.20714 -0.00015 0.00000 -0.00818 -0.00824 2.19890 A11 2.10395 0.00010 0.00000 -0.00179 -0.00182 2.10213 A12 1.61263 0.00016 0.00000 0.00899 0.00901 1.62164 A13 1.44132 0.00027 0.00000 0.01320 0.01322 1.45454 A14 1.70192 0.00000 0.00000 0.00074 0.00074 1.70267 A15 1.41743 -0.00008 0.00000 -0.00352 -0.00350 1.41393 A16 2.09309 -0.00003 0.00000 -0.00337 -0.00336 2.08973 A17 2.02534 -0.00008 0.00000 -0.00582 -0.00581 2.01953 A18 1.74082 -0.00034 0.00000 -0.00082 -0.00085 1.73998 A19 2.09911 0.00010 0.00000 0.00777 0.00774 2.10686 A20 1.61242 0.00028 0.00000 0.00239 0.00239 1.61481 A21 1.70044 0.00010 0.00000 0.00254 0.00253 1.70298 A22 1.98094 0.00019 0.00000 0.00279 0.00276 1.98370 A23 1.90570 -0.00002 0.00000 -0.00175 -0.00173 1.90397 A24 1.91955 -0.00009 0.00000 0.00069 0.00069 1.92024 A25 1.87382 -0.00009 0.00000 -0.00155 -0.00154 1.87229 A26 1.92467 -0.00002 0.00000 -0.00157 -0.00157 1.92310 A27 1.85420 0.00002 0.00000 0.00124 0.00124 1.85543 A28 1.85500 0.00020 0.00000 0.01225 0.01227 1.86727 A29 2.10418 0.00056 0.00000 0.00888 0.00888 2.11306 A30 2.06147 -0.00015 0.00000 0.00022 0.00022 2.06168 A31 2.10570 -0.00042 0.00000 -0.00974 -0.00974 2.09596 A32 2.06238 0.00006 0.00000 -0.00137 -0.00138 2.06100 A33 2.10006 0.00080 0.00000 0.01571 0.01570 2.11576 A34 2.10913 -0.00088 0.00000 -0.01518 -0.01517 2.09395 A35 1.86891 0.00011 0.00000 0.00744 0.00744 1.87635 A36 1.73441 0.00021 0.00000 -0.00010 -0.00010 1.73431 A37 1.56119 -0.00017 0.00000 0.00608 0.00609 1.56728 A38 1.86926 -0.00030 0.00000 -0.00283 -0.00285 1.86641 A39 2.19951 0.00022 0.00000 -0.00109 -0.00116 2.19835 A40 2.10544 0.00003 0.00000 -0.00300 -0.00303 2.10241 A41 1.88093 -0.00003 0.00000 -0.00672 -0.00675 1.87418 A42 1.72948 0.00005 0.00000 0.01014 0.01017 1.73965 A43 1.86691 0.00004 0.00000 0.00065 0.00066 1.86757 A44 2.19721 0.00017 0.00000 0.00269 0.00270 2.19990 A45 2.10559 -0.00013 0.00000 -0.00643 -0.00646 2.09913 A46 1.62010 -0.00012 0.00000 -0.00676 -0.00680 1.61330 A47 1.54662 0.00008 0.00000 0.00369 0.00370 1.55031 A48 1.54093 0.00007 0.00000 0.00427 0.00430 1.54523 A49 2.35340 0.00009 0.00000 0.00013 0.00013 2.35353 A50 1.90308 -0.00001 0.00000 0.00026 0.00026 1.90334 A51 2.02671 -0.00008 0.00000 -0.00039 -0.00040 2.02631 A52 2.35439 -0.00003 0.00000 -0.00092 -0.00092 2.35347 A53 1.90191 0.00025 0.00000 0.00208 0.00209 1.90400 A54 2.02689 -0.00022 0.00000 -0.00116 -0.00117 2.02572 A55 1.88342 0.00003 0.00000 -0.00005 -0.00006 1.88336 D1 -0.58017 0.00005 0.00000 0.00723 0.00722 -0.57294 D2 2.94765 0.00003 0.00000 0.01097 0.01096 2.95861 D3 1.14131 0.00010 0.00000 0.01377 0.01377 1.15508 D4 1.22971 0.00016 0.00000 0.02053 0.02047 1.25018 D5 1.52623 0.00001 0.00000 0.00840 0.00839 1.53461 D6 -1.22914 -0.00001 0.00000 0.01213 0.01213 -1.21701 D7 -3.03548 0.00006 0.00000 0.01493 0.01494 -3.02055 D8 -2.94708 0.00013 0.00000 0.02169 0.02163 -2.92545 D9 -2.74337 0.00002 0.00000 0.00784 0.00784 -2.73554 D10 0.78444 0.00000 0.00000 0.01158 0.01158 0.79602 D11 -1.02190 0.00007 0.00000 0.01438 0.01439 -1.00751 D12 -0.93349 0.00013 0.00000 0.02114 0.02108 -0.91241 D13 0.01385 0.00002 0.00000 -0.01346 -0.01347 0.00039 D14 2.10348 0.00001 0.00000 -0.01485 -0.01485 2.08863 D15 -2.15155 -0.00003 0.00000 -0.01397 -0.01396 -2.16551 D16 -2.07365 0.00001 0.00000 -0.01481 -0.01482 -2.08847 D17 0.01598 0.00001 0.00000 -0.01620 -0.01620 -0.00023 D18 2.04413 -0.00003 0.00000 -0.01532 -0.01532 2.02882 D19 2.17897 0.00005 0.00000 -0.01269 -0.01270 2.16627 D20 -2.01460 0.00004 0.00000 -0.01407 -0.01408 -2.02867 D21 0.01356 0.00000 0.00000 -0.01319 -0.01319 0.00037 D22 0.74512 0.00008 0.00000 -0.00241 -0.00249 0.74263 D23 -1.45333 0.00000 0.00000 -0.00154 -0.00156 -1.45489 D24 2.76866 0.00008 0.00000 -0.00110 -0.00115 2.76751 D25 -2.70743 -0.00015 0.00000 -0.00241 -0.00241 -2.70985 D26 0.59782 -0.00002 0.00000 0.00292 0.00292 0.60074 D27 0.02950 -0.00014 0.00000 -0.00585 -0.00584 0.02366 D28 -2.94843 -0.00001 0.00000 -0.00052 -0.00051 -2.94894 D29 1.77789 -0.00003 0.00000 0.00021 0.00022 1.77811 D30 -1.20004 0.00010 0.00000 0.00554 0.00555 -1.19449 D31 1.34170 -0.00009 0.00000 -0.00103 -0.00103 1.34067 D32 -1.63623 0.00004 0.00000 0.00430 0.00431 -1.63192 D33 -1.06902 -0.00002 0.00000 -0.01084 -0.01081 -1.07983 D34 0.87177 0.00003 0.00000 -0.00800 -0.00801 0.86376 D35 1.03839 -0.00019 0.00000 -0.00950 -0.00948 1.02891 D36 2.97918 -0.00014 0.00000 -0.00666 -0.00668 2.97250 D37 -3.12876 -0.00006 0.00000 -0.00961 -0.00958 -3.13834 D38 -1.18797 -0.00001 0.00000 -0.00677 -0.00679 -1.19475 D39 0.55806 0.00013 0.00000 0.01228 0.01229 0.57035 D40 -1.54962 0.00010 0.00000 0.01382 0.01381 -1.53580 D41 2.72068 0.00014 0.00000 0.01403 0.01402 2.73470 D42 -2.96358 0.00011 0.00000 0.01004 0.01008 -2.95350 D43 1.21193 0.00008 0.00000 0.01159 0.01161 1.22353 D44 -0.80096 0.00012 0.00000 0.01180 0.01181 -0.78915 D45 -1.16081 0.00002 0.00000 0.01082 0.01085 -1.14996 D46 3.01470 -0.00001 0.00000 0.01237 0.01237 3.02707 D47 1.00181 0.00002 0.00000 0.01258 0.01258 1.01439 D48 -0.59172 0.00000 0.00000 -0.00161 -0.00161 -0.59333 D49 2.71165 0.00021 0.00000 0.00567 0.00572 2.71737 D50 2.94607 0.00006 0.00000 0.00381 0.00383 2.94989 D51 -0.03374 0.00027 0.00000 0.01109 0.01115 -0.02260 D52 1.20025 -0.00023 0.00000 -0.00172 -0.00174 1.19850 D53 -1.77956 -0.00002 0.00000 0.00556 0.00558 -1.77398 D54 1.07250 -0.00012 0.00000 -0.00913 -0.00915 1.06336 D55 -0.86925 0.00009 0.00000 -0.00822 -0.00823 -0.87748 D56 -2.98090 0.00008 0.00000 -0.00629 -0.00628 -2.98718 D57 -1.03786 -0.00010 0.00000 -0.00608 -0.00610 -1.04396 D58 -2.97961 0.00012 0.00000 -0.00518 -0.00518 -2.98479 D59 1.19193 0.00010 0.00000 -0.00325 -0.00324 1.18869 D60 3.13444 -0.00026 0.00000 -0.01472 -0.01474 3.11970 D61 1.19269 -0.00005 0.00000 -0.01381 -0.01382 1.17887 D62 -0.91896 -0.00006 0.00000 -0.01189 -0.01187 -0.93084 D63 -0.07427 0.00004 0.00000 -0.00058 -0.00058 -0.07485 D64 -2.42749 -0.00005 0.00000 -0.00078 -0.00077 -2.42826 D65 1.82783 0.00004 0.00000 -0.00004 -0.00006 1.82777 D66 0.00031 0.00002 0.00000 -0.00448 -0.00447 -0.00416 D67 2.97924 -0.00002 0.00000 -0.00881 -0.00872 2.97052 D68 -2.97747 0.00006 0.00000 -0.00097 -0.00100 -2.97847 D69 0.00146 0.00001 0.00000 -0.00529 -0.00525 -0.00380 D70 0.00042 -0.00005 0.00000 0.00741 0.00743 0.00785 D71 -1.84507 -0.00011 0.00000 -0.00154 -0.00153 -1.84660 D72 1.79459 -0.00020 0.00000 0.00675 0.00678 1.80137 D73 1.84754 0.00011 0.00000 0.00918 0.00918 1.85672 D74 0.00204 0.00005 0.00000 0.00022 0.00022 0.00226 D75 -2.64148 -0.00004 0.00000 0.00852 0.00853 -2.63295 D76 -1.78297 -0.00002 0.00000 -0.00615 -0.00614 -1.78912 D77 2.65472 -0.00008 0.00000 -0.01511 -0.01510 2.63961 D78 0.01119 -0.00017 0.00000 -0.00681 -0.00680 0.00440 D79 -1.21450 0.00004 0.00000 0.01172 0.01172 -1.20278 D80 1.92846 0.00010 0.00000 0.01038 0.01037 1.93884 D81 3.12721 -0.00008 0.00000 0.00451 0.00451 3.13172 D82 -0.01302 -0.00002 0.00000 0.00317 0.00317 -0.00985 D83 0.44285 -0.00003 0.00000 0.01820 0.01819 0.46104 D84 -2.69738 0.00003 0.00000 0.01686 0.01685 -2.68053 D85 -0.38614 -0.00003 0.00000 0.00178 0.00180 -0.38433 D86 1.19959 -0.00002 0.00000 0.00027 0.00026 1.19985 D87 -1.94233 -0.00006 0.00000 -0.00042 -0.00041 -1.94275 D88 1.56577 -0.00003 0.00000 -0.00134 -0.00133 1.56444 D89 -3.13169 -0.00002 0.00000 -0.00286 -0.00287 -3.13456 D90 0.00958 -0.00006 0.00000 -0.00355 -0.00355 0.00603 D91 -2.04240 0.00015 0.00000 -0.00613 -0.00608 -2.04848 D92 -0.45668 0.00016 0.00000 -0.00765 -0.00762 -0.46430 D93 2.68459 0.00012 0.00000 -0.00834 -0.00830 2.67629 D94 -1.63039 0.00015 0.00000 0.01122 0.01125 -1.61914 D95 -0.01773 0.00005 0.00000 0.00553 0.00553 -0.01220 D96 3.12360 0.00002 0.00000 0.00499 0.00500 3.12860 D97 0.01899 -0.00002 0.00000 -0.00537 -0.00537 0.01362 D98 -3.12152 0.00003 0.00000 -0.00643 -0.00643 -3.12796 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.028517 0.001800 NO RMS Displacement 0.007403 0.001200 NO Predicted change in Energy=-4.534809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629465 0.864986 -0.160458 2 6 0 0.375878 0.241395 -0.668524 3 6 0 0.228282 2.940905 -0.445443 4 6 0 1.545936 2.379177 -0.035907 5 1 0 1.838175 0.420681 0.853054 6 1 0 2.499083 0.580922 -0.813403 7 1 0 1.714000 2.670156 1.039005 8 1 0 2.373005 2.860126 -0.626157 9 6 0 -0.858315 0.808519 -0.348252 10 1 0 -1.776329 0.203714 -0.342862 11 6 0 -0.934971 2.199977 -0.235846 12 1 0 -1.914607 2.690580 -0.145527 13 1 0 0.186608 4.037716 -0.546463 14 1 0 0.446497 -0.823477 -0.944312 15 6 0 0.267866 2.459263 -2.564950 16 6 0 0.353047 1.056099 -2.679681 17 6 0 1.746272 0.737123 -3.094572 18 6 0 1.608102 3.004805 -2.912360 19 1 0 -0.630965 3.061629 -2.714678 20 1 0 -0.466680 0.381111 -2.937497 21 8 0 2.357320 -0.290480 -3.340208 22 8 0 2.088942 4.124194 -2.986384 23 8 0 2.476333 1.936474 -3.215357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489456 0.000000 3 C 2.520708 2.712730 0.000000 4 C 1.521599 2.517807 1.489789 0.000000 5 H 1.126133 2.117937 3.260272 2.170567 0.000000 6 H 1.123951 2.155056 3.295671 2.178694 1.799877 7 H 2.168985 3.256549 2.117605 1.126211 2.260561 8 H 2.179520 3.293640 2.153839 1.124166 2.902585 9 C 2.495497 1.395506 2.395247 2.888763 2.977350 10 H 3.474189 2.177033 3.394289 3.983003 3.813388 11 C 2.892095 2.396160 1.395013 2.495393 3.470149 12 H 3.986660 3.393870 2.178206 3.476254 4.498108 13 H 3.506714 3.802996 1.102242 2.204357 4.215360 14 H 2.205618 1.102269 3.803558 3.505846 2.591375 15 C 3.190180 2.920109 2.173904 2.834772 4.278369 16 C 2.830592 2.170027 2.925727 3.187956 3.884531 17 C 2.939221 2.830094 3.765480 3.477342 3.961356 18 C 3.486006 3.766910 2.827307 2.944359 4.572633 19 H 4.056947 3.626872 2.429466 3.518586 5.079367 20 H 3.512819 2.424388 3.639484 4.057353 4.436462 21 O 3.460590 3.368516 4.832630 4.324791 4.284707 22 O 4.338134 4.835617 3.364315 3.470627 5.340429 23 O 3.346294 3.711006 3.706082 3.342234 4.388262 6 7 8 9 10 6 H 0.000000 7 H 2.900460 0.000000 8 H 2.290355 1.800872 0.000000 9 C 3.397100 3.465109 3.837675 0.000000 10 H 4.317736 4.491692 4.934952 1.099349 0.000000 11 C 3.840265 2.977140 3.395709 1.398095 2.168964 12 H 4.937344 3.817109 4.317796 2.167719 2.498512 13 H 4.167519 2.591689 2.484632 3.399834 4.312093 14 H 2.490499 4.212551 4.169123 2.172839 2.521471 15 C 3.402118 3.888994 2.889848 2.984459 3.768808 16 C 2.883446 4.276214 3.398780 2.638988 3.274374 17 C 2.407251 4.563345 3.315571 3.785663 4.501683 18 C 3.327863 3.966924 2.415105 4.181093 5.089479 19 H 4.423341 4.443225 3.664199 3.275388 3.886521 20 H 3.653416 5.080124 4.421721 2.653346 2.911834 21 O 2.676599 5.325104 4.158442 4.527683 5.129851 22 O 4.176702 4.296343 2.692440 5.161373 6.107266 23 O 2.758156 4.383952 2.750958 4.540095 5.416533 11 12 13 14 15 11 C 0.000000 12 H 1.099334 0.000000 13 H 2.175248 2.527970 0.000000 14 H 3.398772 4.308301 4.884365 0.000000 15 C 2.634155 3.266543 2.563671 3.665346 0.000000 16 C 2.989946 3.773025 3.669927 2.559892 1.410421 17 C 4.183458 5.090667 4.451890 2.957787 2.330654 18 C 3.778715 4.490387 2.947035 4.458506 1.488133 19 H 2.641868 2.895850 2.514423 4.403313 1.092319 20 H 3.290363 3.901952 4.417532 2.501541 2.235411 21 O 5.165135 6.110815 5.590195 3.110571 3.539481 22 O 4.517977 5.114110 3.095087 5.598851 2.503182 23 O 4.536950 5.410442 4.096468 4.110379 2.360861 16 17 18 19 20 16 C 0.000000 17 C 1.488273 0.000000 18 C 2.329540 2.279183 0.000000 19 H 2.234201 3.346477 2.248494 0.000000 20 H 1.092716 2.246903 3.345014 2.694776 0.000000 21 O 2.503334 1.220526 3.406359 4.534068 2.930561 22 O 3.538447 3.406080 1.220541 2.932705 4.532578 23 O 2.360160 1.409263 1.409597 3.342448 3.340313 21 22 23 21 O 0.000000 22 O 4.436954 0.000000 23 O 2.233624 2.233522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962793 0.771146 1.433801 2 6 0 1.373122 1.355567 0.126682 3 6 0 1.368240 -1.357094 0.145324 4 6 0 0.960039 -0.750421 1.443318 5 1 0 1.687145 1.145339 2.210633 6 1 0 -0.048510 1.158730 1.734315 7 1 0 1.683833 -1.115171 2.225258 8 1 0 -0.052631 -1.131579 1.748224 9 6 0 2.310365 0.690575 -0.665023 10 1 0 2.925465 1.235931 -1.394958 11 6 0 2.306144 -0.707493 -0.657430 12 1 0 2.915859 -1.262541 -1.384551 13 1 0 1.203078 -2.442892 0.052037 14 1 0 1.218478 2.441317 0.016090 15 6 0 -0.290509 -0.706907 -1.100335 16 6 0 -0.292072 0.703512 -1.102534 17 6 0 -1.424642 1.138828 -0.240709 18 6 0 -1.424358 -1.140355 -0.239493 19 1 0 0.068934 -1.349139 -1.907490 20 1 0 0.062119 1.345623 -1.912639 21 8 0 -1.882982 2.218050 0.098241 22 8 0 -1.883512 -2.218904 0.100550 23 8 0 -2.078317 -0.000366 0.270143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200752 0.8813326 0.6756966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5843632364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000096 0.000516 -0.003675 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503936873753E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9989 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 -0.000164167 0.000029243 0.000005773 2 6 -0.001718530 0.000266047 0.000346892 3 6 -0.001201396 -0.000904297 -0.000192212 4 6 0.000001188 0.000369003 0.000371326 5 1 -0.000031040 0.000048982 0.000069023 6 1 0.000038928 -0.000156775 0.000006925 7 1 0.000048136 0.000102294 0.000013114 8 1 -0.000003672 -0.000023992 0.000073468 9 6 0.001456822 0.000893461 -0.000302242 10 1 0.000329541 -0.000471751 -0.000208747 11 6 0.001359879 -0.000995578 -0.000116641 12 1 0.000383751 0.000751262 0.000011058 13 1 -0.000388970 -0.000110646 -0.000004189 14 1 -0.000045457 0.000023604 -0.000004275 15 6 0.000413849 -0.000743471 -0.000539536 16 6 -0.000332672 0.000348024 0.000032526 17 6 -0.000089452 -0.000085183 0.000020252 18 6 0.000005098 0.000270860 0.000207613 19 1 -0.000054898 0.000119403 0.000199254 20 1 -0.000070068 0.000132247 0.000245730 21 8 -0.000000515 -0.000109536 -0.000151374 22 8 -0.000028170 0.000126330 -0.000109746 23 8 0.000091817 0.000120468 0.000026009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718530 RMS 0.000458787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809134 RMS 0.000247096 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10122 -0.00434 0.00162 0.00408 0.00563 Eigenvalues --- 0.01048 0.01346 0.01525 0.01625 0.01859 Eigenvalues --- 0.01987 0.02088 0.02211 0.02799 0.02924 Eigenvalues --- 0.02997 0.03086 0.03372 0.03491 0.03580 Eigenvalues --- 0.03841 0.03889 0.04131 0.04220 0.04324 Eigenvalues --- 0.04730 0.05277 0.05363 0.06637 0.07112 Eigenvalues --- 0.07534 0.07761 0.08864 0.09658 0.10232 Eigenvalues --- 0.11072 0.11195 0.14295 0.15102 0.21926 Eigenvalues --- 0.25910 0.26279 0.28430 0.30117 0.30755 Eigenvalues --- 0.31572 0.31765 0.32204 0.32263 0.32776 Eigenvalues --- 0.32824 0.34029 0.34645 0.36526 0.37142 Eigenvalues --- 0.37241 0.38759 0.46712 0.48071 0.49310 Eigenvalues --- 0.70156 1.18904 1.19905 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56012 0.46860 0.22875 -0.21599 0.18190 R5 D91 D75 R19 D72 1 -0.16199 0.15076 -0.14860 -0.14795 -0.13698 RFO step: Lambda0=2.333968088D-06 Lambda=-4.35966398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05142600 RMS(Int)= 0.00168421 Iteration 2 RMS(Cart)= 0.00179042 RMS(Int)= 0.00058249 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00058249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81466 -0.00007 0.00000 0.00475 0.00477 2.81943 R2 2.87541 0.00001 0.00000 0.00754 0.00792 2.88333 R3 2.12808 0.00004 0.00000 -0.00165 -0.00165 2.12644 R4 2.12396 0.00014 0.00000 0.00039 0.00135 2.12531 R5 2.63712 -0.00181 0.00000 -0.02582 -0.02577 2.61135 R6 2.08299 -0.00002 0.00000 0.00030 0.00030 2.08329 R7 4.10076 -0.00003 0.00000 0.05589 0.05578 4.15653 R8 4.58143 -0.00010 0.00000 -0.03594 -0.03621 4.54522 R9 2.81529 -0.00016 0.00000 0.00294 0.00340 2.81869 R10 2.63619 -0.00166 0.00000 -0.00862 -0.00885 2.62734 R11 2.08293 -0.00010 0.00000 0.00167 0.00167 2.08460 R12 4.10808 -0.00008 0.00000 -0.08177 -0.08188 4.02620 R13 2.12823 0.00005 0.00000 0.00048 0.00048 2.12871 R14 2.12437 -0.00005 0.00000 -0.00073 -0.00073 2.12363 R15 4.54904 0.00024 0.00000 -0.13762 -0.13754 4.41150 R16 2.07747 -0.00002 0.00000 0.00377 0.00377 2.08124 R17 2.64202 -0.00064 0.00000 -0.02965 -0.02983 2.61218 R18 2.07744 -0.00001 0.00000 0.00232 0.00232 2.07976 R19 2.66531 -0.00064 0.00000 -0.00766 -0.00773 2.65758 R20 2.81216 0.00003 0.00000 0.00173 0.00147 2.81363 R21 2.06418 0.00008 0.00000 0.00239 0.00239 2.06657 R22 2.81243 0.00001 0.00000 -0.00336 -0.00398 2.80845 R23 2.06493 -0.00007 0.00000 -0.00558 -0.00488 2.06006 R24 2.30646 0.00012 0.00000 0.00011 0.00011 2.30657 R25 2.66312 0.00031 0.00000 0.00674 0.00682 2.66994 R26 2.30649 0.00011 0.00000 0.00026 0.00026 2.30675 R27 2.66375 0.00014 0.00000 -0.00093 -0.00121 2.66254 A1 1.98052 -0.00001 0.00000 -0.00603 -0.00891 1.97160 A2 1.87318 0.00000 0.00000 0.01242 0.01370 1.88688 A3 1.92540 -0.00004 0.00000 -0.00364 -0.00339 1.92201 A4 1.90617 -0.00005 0.00000 0.00902 0.00957 1.91574 A5 1.91934 0.00005 0.00000 -0.00542 -0.00381 1.91553 A6 1.85431 0.00006 0.00000 -0.00571 -0.00653 1.84777 A7 2.08969 -0.00010 0.00000 0.01195 0.01172 2.10141 A8 2.02182 0.00002 0.00000 0.00628 0.00696 2.02879 A9 1.73940 0.00010 0.00000 -0.03704 -0.03764 1.70176 A10 2.19890 0.00010 0.00000 -0.03788 -0.03924 2.15966 A11 2.10213 0.00009 0.00000 -0.01528 -0.01560 2.08653 A12 1.62164 -0.00009 0.00000 0.00310 0.00313 1.62477 A13 1.45454 -0.00008 0.00000 0.01447 0.01542 1.46996 A14 1.70267 -0.00003 0.00000 0.02561 0.02617 1.72884 A15 1.41393 0.00001 0.00000 0.00772 0.00810 1.42203 A16 2.08973 -0.00001 0.00000 -0.01042 -0.01099 2.07874 A17 2.01953 0.00004 0.00000 0.00349 0.00420 2.02373 A18 1.73998 0.00027 0.00000 0.05212 0.05165 1.79162 A19 2.10686 -0.00007 0.00000 0.00159 0.00136 2.10821 A20 1.61481 -0.00008 0.00000 -0.01908 -0.01864 1.59617 A21 1.70298 -0.00009 0.00000 -0.01840 -0.01846 1.68452 A22 1.98370 -0.00040 0.00000 -0.00546 -0.00784 1.97586 A23 1.90397 0.00011 0.00000 -0.00114 -0.00045 1.90352 A24 1.92024 0.00016 0.00000 0.00424 0.00485 1.92509 A25 1.87229 0.00015 0.00000 -0.00920 -0.00881 1.86348 A26 1.92310 0.00010 0.00000 0.00287 0.00389 1.92699 A27 1.85543 -0.00010 0.00000 0.00931 0.00897 1.86441 A28 1.86727 -0.00002 0.00000 0.08899 0.09011 1.95738 A29 2.11306 -0.00072 0.00000 -0.04872 -0.04854 2.06452 A30 2.06168 0.00018 0.00000 0.01549 0.01507 2.07675 A31 2.09596 0.00053 0.00000 0.03447 0.03470 2.13066 A32 2.06100 0.00030 0.00000 -0.00405 -0.00478 2.05622 A33 2.11576 -0.00101 0.00000 -0.06437 -0.06408 2.05168 A34 2.09395 0.00070 0.00000 0.07006 0.07047 2.16443 A35 1.87635 -0.00011 0.00000 0.02860 0.02801 1.90437 A36 1.73431 -0.00004 0.00000 -0.04370 -0.04372 1.69059 A37 1.56728 0.00002 0.00000 0.03016 0.03087 1.59815 A38 1.86641 0.00030 0.00000 0.00559 0.00568 1.87209 A39 2.19835 -0.00017 0.00000 -0.01829 -0.01868 2.17967 A40 2.10241 -0.00007 0.00000 0.00209 0.00226 2.10467 A41 1.87418 -0.00001 0.00000 -0.02976 -0.03032 1.84386 A42 1.73965 0.00003 0.00000 0.04408 0.04401 1.78365 A43 1.86757 0.00004 0.00000 0.00007 -0.00022 1.86735 A44 2.19990 -0.00016 0.00000 0.00647 0.00616 2.20607 A45 2.09913 0.00012 0.00000 0.01344 0.01327 2.11240 A46 1.61330 -0.00003 0.00000 -0.02818 -0.02962 1.58368 A47 1.55031 0.00002 0.00000 0.05577 0.05645 1.60677 A48 1.54523 0.00006 0.00000 -0.00973 -0.00924 1.53599 A49 2.35353 -0.00001 0.00000 0.00302 0.00297 2.35651 A50 1.90334 -0.00008 0.00000 -0.00171 -0.00166 1.90168 A51 2.02631 0.00009 0.00000 -0.00134 -0.00168 2.02463 A52 2.35347 0.00005 0.00000 -0.00012 0.00001 2.35348 A53 1.90400 -0.00021 0.00000 -0.00515 -0.00550 1.89849 A54 2.02572 0.00016 0.00000 0.00526 0.00539 2.03111 A55 1.88336 -0.00005 0.00000 0.00145 0.00143 1.88479 D1 -0.57294 0.00011 0.00000 0.09628 0.09665 -0.47630 D2 2.95861 0.00006 0.00000 0.09196 0.09185 3.05047 D3 1.15508 0.00004 0.00000 0.08066 0.08026 1.23534 D4 1.25018 -0.00002 0.00000 0.09869 0.09859 1.34877 D5 1.53461 0.00004 0.00000 0.11243 0.11258 1.64719 D6 -1.21701 -0.00001 0.00000 0.10812 0.10778 -1.10923 D7 -3.02055 -0.00003 0.00000 0.09682 0.09619 -2.92436 D8 -2.92545 -0.00009 0.00000 0.11484 0.11452 -2.81093 D9 -2.73554 0.00008 0.00000 0.11068 0.11067 -2.62487 D10 0.79602 0.00004 0.00000 0.10636 0.10588 0.90190 D11 -1.00751 0.00001 0.00000 0.09506 0.09428 -0.91323 D12 -0.91241 -0.00004 0.00000 0.11309 0.11261 -0.79980 D13 0.00039 -0.00007 0.00000 -0.12718 -0.12667 -0.12628 D14 2.08863 -0.00006 0.00000 -0.14319 -0.14310 1.94553 D15 -2.16551 -0.00002 0.00000 -0.13023 -0.12976 -2.29527 D16 -2.08847 -0.00002 0.00000 -0.14532 -0.14495 -2.23342 D17 -0.00023 -0.00002 0.00000 -0.16134 -0.16138 -0.16161 D18 2.02882 0.00002 0.00000 -0.14837 -0.14803 1.88078 D19 2.16627 -0.00009 0.00000 -0.14056 -0.14039 2.02588 D20 -2.02867 -0.00009 0.00000 -0.15657 -0.15683 -2.18550 D21 0.00037 -0.00005 0.00000 -0.14361 -0.14348 -0.14311 D22 0.74263 -0.00003 0.00000 -0.01966 -0.02168 0.72095 D23 -1.45489 -0.00002 0.00000 -0.00540 -0.00520 -1.46009 D24 2.76751 -0.00001 0.00000 -0.01002 -0.01086 2.75665 D25 -2.70985 0.00000 0.00000 0.00715 0.00643 -2.70341 D26 0.60074 0.00000 0.00000 -0.00473 -0.00530 0.59544 D27 0.02366 0.00003 0.00000 0.01689 0.01673 0.04039 D28 -2.94894 0.00003 0.00000 0.00501 0.00500 -2.94394 D29 1.77811 -0.00004 0.00000 0.04631 0.04650 1.82461 D30 -1.19449 -0.00004 0.00000 0.03443 0.03477 -1.15972 D31 1.34067 -0.00004 0.00000 0.03949 0.03986 1.38053 D32 -1.63192 -0.00004 0.00000 0.02761 0.02813 -1.60380 D33 -1.07983 -0.00006 0.00000 -0.05444 -0.05330 -1.13313 D34 0.86376 0.00000 0.00000 -0.04570 -0.04601 0.81775 D35 1.02891 -0.00016 0.00000 -0.04742 -0.04638 0.98252 D36 2.97250 -0.00011 0.00000 -0.03867 -0.03909 2.93341 D37 -3.13834 -0.00009 0.00000 -0.05882 -0.05781 3.08704 D38 -1.19475 -0.00004 0.00000 -0.05008 -0.05051 -1.24526 D39 0.57035 0.00001 0.00000 0.09032 0.09029 0.66064 D40 -1.53580 0.00001 0.00000 0.10153 0.10163 -1.43418 D41 2.73470 0.00000 0.00000 0.09410 0.09389 2.82859 D42 -2.95350 -0.00010 0.00000 0.07628 0.07628 -2.87721 D43 1.22353 -0.00009 0.00000 0.08749 0.08762 1.31115 D44 -0.78915 -0.00011 0.00000 0.08007 0.07988 -0.70927 D45 -1.14996 -0.00005 0.00000 0.08409 0.08447 -1.06550 D46 3.02707 -0.00005 0.00000 0.09530 0.09580 3.12287 D47 1.01439 -0.00006 0.00000 0.08787 0.08806 1.10245 D48 -0.59333 -0.00019 0.00000 -0.00590 -0.00571 -0.59904 D49 2.71737 -0.00020 0.00000 -0.02395 -0.02348 2.69389 D50 2.94989 -0.00010 0.00000 0.00862 0.00855 2.95845 D51 -0.02260 -0.00011 0.00000 -0.00944 -0.00921 -0.03181 D52 1.19850 0.00007 0.00000 0.04164 0.04135 1.23985 D53 -1.77398 0.00006 0.00000 0.02359 0.02358 -1.75040 D54 1.06336 0.00028 0.00000 -0.04870 -0.05018 1.01317 D55 -0.87748 0.00000 0.00000 -0.04577 -0.04632 -0.92380 D56 -2.98718 0.00007 0.00000 -0.04950 -0.04962 -3.03681 D57 -1.04396 0.00026 0.00000 -0.04168 -0.04228 -1.08624 D58 -2.98479 -0.00001 0.00000 -0.03875 -0.03842 -3.02322 D59 1.18869 0.00006 0.00000 -0.04248 -0.04172 1.14696 D60 3.11970 0.00036 0.00000 -0.03737 -0.03843 3.08127 D61 1.17887 0.00008 0.00000 -0.03444 -0.03457 1.14430 D62 -0.93084 0.00015 0.00000 -0.03817 -0.03787 -0.96871 D63 -0.07485 -0.00004 0.00000 0.00161 0.00149 -0.07335 D64 -2.42826 -0.00003 0.00000 -0.00325 -0.00299 -2.43125 D65 1.82777 -0.00012 0.00000 -0.00010 0.00032 1.82809 D66 -0.00416 0.00003 0.00000 -0.03650 -0.03655 -0.04071 D67 2.97052 -0.00014 0.00000 -0.03207 -0.03159 2.93893 D68 -2.97847 0.00015 0.00000 -0.03993 -0.04034 -3.01881 D69 -0.00380 -0.00002 0.00000 -0.03550 -0.03538 -0.03917 D70 0.00785 0.00000 0.00000 0.04426 0.04407 0.05192 D71 -1.84660 -0.00005 0.00000 0.00683 0.00731 -1.83929 D72 1.80137 -0.00010 0.00000 -0.03684 -0.03661 1.76475 D73 1.85672 0.00003 0.00000 0.00906 0.00850 1.86522 D74 0.00226 -0.00002 0.00000 -0.02838 -0.02826 -0.02600 D75 -2.63295 -0.00008 0.00000 -0.07204 -0.07218 -2.70513 D76 -1.78912 0.00016 0.00000 -0.01022 -0.01032 -1.79944 D77 2.63961 0.00011 0.00000 -0.04766 -0.04708 2.59253 D78 0.00440 0.00005 0.00000 -0.09132 -0.09100 -0.08661 D79 -1.20278 -0.00007 0.00000 0.06292 0.06241 -1.14036 D80 1.93884 -0.00004 0.00000 0.04696 0.04603 1.98487 D81 3.13172 -0.00002 0.00000 0.04734 0.04754 -3.10393 D82 -0.00985 0.00001 0.00000 0.03139 0.03116 0.02130 D83 0.46104 -0.00009 0.00000 0.07251 0.07273 0.53378 D84 -2.68053 -0.00006 0.00000 0.05655 0.05635 -2.62418 D85 -0.38433 0.00005 0.00000 0.01142 0.01206 -0.37227 D86 1.19985 0.00006 0.00000 0.06226 0.06249 1.26234 D87 -1.94275 0.00000 0.00000 0.03151 0.03206 -1.91069 D88 1.56444 0.00007 0.00000 -0.00348 -0.00349 1.56095 D89 -3.13456 0.00008 0.00000 0.04736 0.04693 -3.08763 D90 0.00603 0.00002 0.00000 0.01661 0.01650 0.02253 D91 -2.04848 0.00003 0.00000 0.03504 0.03540 -2.01308 D92 -0.46430 0.00003 0.00000 0.08587 0.08582 -0.37847 D93 2.67629 -0.00002 0.00000 0.05512 0.05539 2.73168 D94 -1.61914 0.00000 0.00000 0.03626 0.03755 -1.58158 D95 -0.01220 -0.00001 0.00000 0.00311 0.00308 -0.00912 D96 3.12860 -0.00005 0.00000 -0.02116 -0.02085 3.10775 D97 0.01362 -0.00001 0.00000 -0.02094 -0.02068 -0.00706 D98 -3.12796 0.00002 0.00000 -0.03353 -0.03365 3.12158 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.204046 0.001800 NO RMS Displacement 0.051466 0.001200 NO Predicted change in Energy=-1.451724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.635496 0.859032 -0.179092 2 6 0 0.354150 0.243152 -0.631694 3 6 0 0.247303 2.938472 -0.488023 4 6 0 1.540564 2.372095 -0.006849 5 1 0 1.926835 0.382408 0.797722 6 1 0 2.460907 0.609747 -0.901188 7 1 0 1.617866 2.623273 1.088530 8 1 0 2.404185 2.877640 -0.518181 9 6 0 -0.854359 0.841237 -0.329434 10 1 0 -1.754198 0.207616 -0.287288 11 6 0 -0.924894 2.220803 -0.278467 12 1 0 -1.866951 2.787666 -0.229154 13 1 0 0.222176 4.032194 -0.629534 14 1 0 0.385273 -0.835046 -0.859450 15 6 0 0.254686 2.427188 -2.556328 16 6 0 0.366253 1.031226 -2.685173 17 6 0 1.757388 0.745297 -3.122994 18 6 0 1.586994 3.008535 -2.878575 19 1 0 -0.659871 3.000434 -2.732109 20 1 0 -0.444506 0.334444 -2.898617 21 8 0 2.377201 -0.261361 -3.426791 22 8 0 2.053469 4.136486 -2.892364 23 8 0 2.466978 1.963057 -3.221731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491980 0.000000 3 C 2.519244 2.701261 0.000000 4 C 1.525792 2.516031 1.491588 0.000000 5 H 1.125262 2.129779 3.317745 2.180687 0.000000 6 H 1.124664 2.155329 3.239400 2.180079 1.795330 7 H 2.172493 3.197049 2.112655 1.126464 2.280682 8 H 2.186469 3.340069 2.157951 1.123778 2.861057 9 C 2.494453 1.381869 2.374279 2.860637 3.035794 10 H 3.453415 2.136588 3.391737 3.952098 3.841589 11 C 2.901705 2.381560 1.390327 2.484985 3.559528 12 H 3.998659 3.401453 2.135375 3.439953 4.607880 13 H 3.502760 3.791340 1.103124 2.209482 4.273623 14 H 2.212655 1.102430 3.794263 3.513884 2.569986 15 C 3.164965 2.912752 2.130576 2.855934 4.269293 16 C 2.814439 2.199542 2.911908 3.217197 3.871297 17 C 2.948619 2.903068 3.746125 3.521910 3.941119 18 C 3.451076 3.770375 2.741245 2.941772 4.530695 19 H 4.046259 3.611453 2.421307 3.558619 5.099492 20 H 3.463729 2.405229 3.615319 4.056458 4.391866 21 O 3.514677 3.487096 4.838570 4.396710 4.296950 22 O 4.275307 4.812106 3.237024 3.420868 5.265536 23 O 3.341839 3.759043 3.653978 3.370611 4.352724 6 7 8 9 10 6 H 0.000000 7 H 2.953639 0.000000 8 H 2.300707 1.806798 0.000000 9 C 3.372162 3.361275 3.847164 0.000000 10 H 4.278515 4.370251 4.947170 1.101346 0.000000 11 C 3.800912 2.914840 3.401715 1.382308 2.177326 12 H 4.891351 3.729245 4.281850 2.196357 2.583168 13 H 4.098640 2.623881 2.471145 3.381004 4.318632 14 H 2.529313 4.156186 4.239871 2.151170 2.447825 15 C 3.303028 3.896370 2.996214 2.950301 3.756416 16 C 2.783491 4.282754 3.501181 2.659981 3.305223 17 C 2.334467 4.613372 3.427870 3.825494 4.545499 18 C 3.229237 3.985888 2.501279 4.141921 5.071833 19 H 4.336694 4.464036 3.782195 3.236172 3.869695 20 H 3.536515 5.038796 4.499930 2.650570 2.924110 21 O 2.672921 5.411638 4.279494 4.610024 5.210074 22 O 4.070464 4.281013 2.710062 5.087508 6.059766 23 O 2.686337 4.442434 2.854749 4.544793 5.432390 11 12 13 14 15 11 C 0.000000 12 H 1.100562 0.000000 13 H 2.172591 2.464468 0.000000 14 H 3.375247 4.312056 4.875395 0.000000 15 C 2.573452 3.169704 2.507914 3.679486 0.000000 16 C 2.978992 3.755571 3.640360 2.610861 1.406329 17 C 4.178887 5.067684 4.402035 3.082825 2.325507 18 C 3.700091 4.358664 2.822905 4.504899 1.488910 19 H 2.588131 2.786951 2.502670 4.394324 1.093583 20 H 3.264094 3.894571 4.389369 2.492878 2.232848 21 O 5.193931 6.126522 5.559082 3.299716 3.534271 22 O 4.401471 4.927646 2.912887 5.624210 2.504044 23 O 4.498226 5.330895 4.004990 4.212273 2.356356 16 17 18 19 20 16 C 0.000000 17 C 1.486169 0.000000 18 C 2.331816 2.282767 0.000000 19 H 2.221017 3.328900 2.251648 0.000000 20 H 1.090135 2.251107 3.358297 2.679853 0.000000 21 O 2.502936 1.220582 3.408400 4.510620 2.931891 22 O 3.540094 3.411894 1.220680 2.945931 4.549224 23 O 2.359926 1.412872 1.408954 3.330625 3.351645 21 22 23 21 O 0.000000 22 O 4.442012 0.000000 23 O 2.235653 2.236798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927178 0.795447 1.434136 2 6 0 1.374914 1.394141 0.142973 3 6 0 1.362844 -1.306961 0.116310 4 6 0 1.014442 -0.727801 1.445982 5 1 0 1.566993 1.219639 2.256883 6 1 0 -0.125153 1.117674 1.665737 7 1 0 1.825369 -1.044327 2.160915 8 1 0 0.054221 -1.170372 1.826749 9 6 0 2.296164 0.737168 -0.650277 10 1 0 2.912344 1.335648 -1.339557 11 6 0 2.281429 -0.644487 -0.690125 12 1 0 2.843639 -1.245322 -1.420984 13 1 0 1.187463 -2.389881 0.000519 14 1 0 1.250677 2.484924 0.042425 15 6 0 -0.257369 -0.667118 -1.110417 16 6 0 -0.328196 0.737180 -1.084140 17 6 0 -1.488928 1.097558 -0.228847 18 6 0 -1.351992 -1.181062 -0.241789 19 1 0 0.108172 -1.259270 -1.954016 20 1 0 0.035083 1.417733 -1.854381 21 8 0 -2.030730 2.141952 0.095980 22 8 0 -1.721537 -2.289256 0.112333 23 8 0 -2.077948 -0.086551 0.268296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215906 0.8849551 0.6782758 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0621421578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.003961 -0.001739 -0.018692 Ang= -2.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.482428870923E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 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 -0.000287273 0.001704475 -0.001918949 2 6 0.016187741 -0.005348877 -0.000516495 3 6 0.008904726 0.004895000 -0.001170822 4 6 -0.000155112 -0.002170118 -0.000085943 5 1 -0.001078992 0.000863715 0.000338691 6 1 0.000333574 -0.000397749 0.001107070 7 1 0.000808987 0.000119626 -0.000360697 8 1 -0.000465680 -0.000766396 -0.000294298 9 6 -0.014973626 -0.013232805 0.002242433 10 1 -0.002699376 0.003086164 -0.000162942 11 6 -0.006220412 0.015977210 0.004373203 12 1 -0.003283849 -0.005496554 0.000614739 13 1 0.000183276 0.000163311 0.001147325 14 1 0.001781689 0.000098411 -0.001036887 15 6 -0.000374656 0.004566818 -0.002713087 16 6 0.000488021 -0.003316203 0.002343732 17 6 -0.000178109 0.000458225 -0.002153515 18 6 0.001380209 -0.001343695 -0.001174463 19 1 0.000199664 0.001117975 0.000428965 20 1 -0.000569482 -0.000639274 -0.002001630 21 8 0.000057037 0.000645282 0.001012537 22 8 -0.000179179 -0.000503725 -0.000801469 23 8 0.000140824 -0.000480818 0.000782499 ------------------------------------------------------------------- Cartesian Forces: Max 0.016187741 RMS 0.004269801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015264903 RMS 0.002077471 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10122 -0.00016 0.00187 0.00414 0.00630 Eigenvalues --- 0.01050 0.01348 0.01527 0.01635 0.01880 Eigenvalues --- 0.02005 0.02102 0.02208 0.02807 0.02919 Eigenvalues --- 0.03011 0.03094 0.03369 0.03512 0.03576 Eigenvalues --- 0.03843 0.03893 0.04115 0.04216 0.04329 Eigenvalues --- 0.04756 0.05280 0.05384 0.06637 0.07124 Eigenvalues --- 0.07747 0.07975 0.08857 0.09653 0.10221 Eigenvalues --- 0.11050 0.11198 0.14306 0.15078 0.21938 Eigenvalues --- 0.25848 0.26363 0.28536 0.30193 0.30821 Eigenvalues --- 0.31565 0.31777 0.32210 0.32263 0.32778 Eigenvalues --- 0.32842 0.34041 0.34662 0.36502 0.37196 Eigenvalues --- 0.37259 0.38797 0.46702 0.48609 0.49298 Eigenvalues --- 0.70170 1.18902 1.19904 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56035 0.46706 0.22850 -0.21479 0.18336 R5 D91 D75 R19 D72 1 -0.16354 0.15299 -0.14863 -0.14795 -0.13808 RFO step: Lambda0=9.215447801D-08 Lambda=-3.83774360D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05276188 RMS(Int)= 0.00211996 Iteration 2 RMS(Cart)= 0.00224154 RMS(Int)= 0.00074408 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00074407 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81943 -0.00019 0.00000 -0.00446 -0.00473 2.81470 R2 2.88333 0.00012 0.00000 -0.00671 -0.00623 2.87710 R3 2.12644 -0.00035 0.00000 0.00209 0.00209 2.12852 R4 2.12531 -0.00042 0.00000 -0.00192 -0.00090 2.12441 R5 2.61135 0.01526 0.00000 0.02090 0.02089 2.63224 R6 2.08329 0.00017 0.00000 -0.00071 -0.00071 2.08258 R7 4.15653 0.00126 0.00000 -0.03808 -0.03784 4.11869 R8 4.54522 0.00084 0.00000 -0.00010 0.00005 4.54527 R9 2.81869 0.00172 0.00000 -0.00193 -0.00138 2.81732 R10 2.62734 0.01031 0.00000 0.01031 0.01023 2.63756 R11 2.08460 0.00001 0.00000 -0.00101 -0.00101 2.08359 R12 4.02620 0.00364 0.00000 0.06009 0.05962 4.08582 R13 2.12871 -0.00027 0.00000 -0.00075 -0.00075 2.12796 R14 2.12363 -0.00057 0.00000 0.00054 0.00054 2.12417 R15 4.41150 -0.00077 0.00000 0.16134 0.16119 4.57269 R16 2.08124 0.00042 0.00000 -0.00328 -0.00328 2.07796 R17 2.61218 0.01118 0.00000 0.02128 0.02118 2.63336 R18 2.07976 0.00001 0.00000 -0.00183 -0.00183 2.07793 R19 2.65758 0.00644 0.00000 0.00623 0.00624 2.66382 R20 2.81363 0.00098 0.00000 -0.00089 -0.00141 2.81223 R21 2.06657 0.00035 0.00000 -0.00220 -0.00220 2.06437 R22 2.80845 0.00035 0.00000 0.00130 0.00108 2.80953 R23 2.06006 0.00111 0.00000 0.00340 0.00383 2.06389 R24 2.30657 -0.00076 0.00000 -0.00013 -0.00013 2.30643 R25 2.66994 -0.00137 0.00000 -0.00632 -0.00626 2.66368 R26 2.30675 -0.00052 0.00000 -0.00042 -0.00042 2.30633 R27 2.66254 -0.00123 0.00000 0.00211 0.00139 2.66393 A1 1.97160 0.00151 0.00000 0.01262 0.00921 1.98081 A2 1.88688 -0.00054 0.00000 -0.01693 -0.01507 1.87182 A3 1.92201 -0.00024 0.00000 0.00324 0.00245 1.92446 A4 1.91574 -0.00018 0.00000 -0.01211 -0.01182 1.90392 A5 1.91553 -0.00067 0.00000 0.00431 0.00736 1.92289 A6 1.84777 0.00003 0.00000 0.00816 0.00709 1.85486 A7 2.10141 0.00055 0.00000 -0.01256 -0.01261 2.08880 A8 2.02879 -0.00002 0.00000 -0.00516 -0.00483 2.02395 A9 1.70176 -0.00086 0.00000 0.03600 0.03497 1.73672 A10 2.15966 -0.00064 0.00000 0.03929 0.03809 2.19776 A11 2.08653 -0.00052 0.00000 0.01486 0.01471 2.10124 A12 1.62477 0.00088 0.00000 -0.00672 -0.00642 1.61835 A13 1.46996 0.00031 0.00000 -0.01133 -0.01056 1.45940 A14 1.72884 -0.00009 0.00000 -0.02182 -0.02110 1.70774 A15 1.42203 0.00004 0.00000 -0.01380 -0.01333 1.40870 A16 2.07874 0.00005 0.00000 0.01299 0.01220 2.09094 A17 2.02373 0.00054 0.00000 -0.00572 -0.00483 2.01891 A18 1.79162 -0.00210 0.00000 -0.03904 -0.03964 1.75198 A19 2.10821 -0.00075 0.00000 -0.00283 -0.00295 2.10526 A20 1.59617 0.00158 0.00000 0.00866 0.00931 1.60548 A21 1.68452 0.00079 0.00000 0.01888 0.01871 1.70323 A22 1.97586 0.00268 0.00000 0.00843 0.00558 1.98144 A23 1.90352 -0.00020 0.00000 0.00285 0.00346 1.90698 A24 1.92509 -0.00172 0.00000 -0.00694 -0.00598 1.91911 A25 1.86348 -0.00072 0.00000 0.00894 0.00962 1.87310 A26 1.92699 -0.00049 0.00000 -0.00379 -0.00280 1.92420 A27 1.86441 0.00037 0.00000 -0.00995 -0.01036 1.85404 A28 1.95738 0.00057 0.00000 -0.10319 -0.10203 1.85535 A29 2.06452 0.00586 0.00000 0.03778 0.03812 2.10264 A30 2.07675 -0.00337 0.00000 -0.01142 -0.01213 2.06462 A31 2.13066 -0.00245 0.00000 -0.02704 -0.02664 2.10402 A32 2.05622 -0.00176 0.00000 0.00601 0.00524 2.06146 A33 2.05168 0.00740 0.00000 0.05082 0.05116 2.10284 A34 2.16443 -0.00568 0.00000 -0.05780 -0.05735 2.10708 A35 1.90437 -0.00018 0.00000 -0.02543 -0.02578 1.87858 A36 1.69059 0.00133 0.00000 0.02883 0.02849 1.71908 A37 1.59815 -0.00067 0.00000 -0.01607 -0.01555 1.58260 A38 1.87209 -0.00184 0.00000 -0.00471 -0.00460 1.86749 A39 2.17967 0.00178 0.00000 0.01206 0.01201 2.19168 A40 2.10467 -0.00013 0.00000 0.00113 0.00104 2.10571 A41 1.84386 0.00112 0.00000 0.02773 0.02755 1.87141 A42 1.78365 -0.00004 0.00000 -0.03641 -0.03634 1.74731 A43 1.86735 -0.00116 0.00000 0.00065 0.00000 1.86735 A44 2.20607 0.00128 0.00000 -0.00291 -0.00245 2.20362 A45 2.11240 -0.00039 0.00000 -0.00374 -0.00356 2.10884 A46 1.58368 -0.00046 0.00000 0.03406 0.03216 1.61584 A47 1.60677 -0.00001 0.00000 -0.07231 -0.07151 1.53526 A48 1.53599 0.00024 0.00000 0.03536 0.03610 1.57209 A49 2.35651 -0.00015 0.00000 -0.00218 -0.00195 2.35456 A50 1.90168 0.00118 0.00000 0.00239 0.00228 1.90396 A51 2.02463 -0.00102 0.00000 0.00024 -0.00001 2.02462 A52 2.35348 -0.00034 0.00000 0.00015 0.00036 2.35384 A53 1.89849 0.00127 0.00000 0.00455 0.00401 1.90250 A54 2.03111 -0.00094 0.00000 -0.00449 -0.00427 2.02684 A55 1.88479 0.00055 0.00000 -0.00179 -0.00173 1.88306 D1 -0.47630 -0.00120 0.00000 -0.10416 -0.10373 -0.58003 D2 3.05047 -0.00113 0.00000 -0.09963 -0.09968 2.95079 D3 1.23534 -0.00056 0.00000 -0.09280 -0.09308 1.14226 D4 1.34877 -0.00079 0.00000 -0.10035 -0.10028 1.24849 D5 1.64719 -0.00083 0.00000 -0.12316 -0.12324 1.52395 D6 -1.10923 -0.00076 0.00000 -0.11863 -0.11918 -1.22841 D7 -2.92436 -0.00019 0.00000 -0.11180 -0.11258 -3.03694 D8 -2.81093 -0.00042 0.00000 -0.11935 -0.11978 -2.93071 D9 -2.62487 -0.00122 0.00000 -0.12118 -0.12192 -2.74679 D10 0.90190 -0.00115 0.00000 -0.11665 -0.11787 0.78403 D11 -0.91323 -0.00059 0.00000 -0.10982 -0.11127 -1.02450 D12 -0.79980 -0.00081 0.00000 -0.11737 -0.11847 -0.91827 D13 -0.12628 0.00014 0.00000 0.13910 0.13966 0.01338 D14 1.94553 0.00078 0.00000 0.15757 0.15777 2.10330 D15 -2.29527 0.00012 0.00000 0.14319 0.14384 -2.15143 D16 -2.23342 -0.00005 0.00000 0.16081 0.16104 -2.07238 D17 -0.16161 0.00060 0.00000 0.17928 0.17915 0.01754 D18 1.88078 -0.00007 0.00000 0.16491 0.16522 2.04600 D19 2.02588 0.00040 0.00000 0.15544 0.15511 2.18099 D20 -2.18550 0.00104 0.00000 0.17391 0.17322 -2.01228 D21 -0.14311 0.00038 0.00000 0.15953 0.15929 0.01618 D22 0.72095 0.00084 0.00000 0.05944 0.05624 0.77718 D23 -1.46009 -0.00044 0.00000 0.03814 0.03748 -1.42261 D24 2.75665 0.00009 0.00000 0.04564 0.04363 2.80028 D25 -2.70341 -0.00048 0.00000 -0.00317 -0.00392 -2.70733 D26 0.59544 -0.00056 0.00000 0.00400 0.00309 0.59853 D27 0.04039 -0.00044 0.00000 -0.01248 -0.01276 0.02762 D28 -2.94394 -0.00051 0.00000 -0.00530 -0.00576 -2.94970 D29 1.82461 -0.00011 0.00000 -0.03919 -0.03874 1.78587 D30 -1.15972 -0.00018 0.00000 -0.03201 -0.03174 -1.19146 D31 1.38053 -0.00008 0.00000 -0.03907 -0.03879 1.34174 D32 -1.60380 -0.00016 0.00000 -0.03189 -0.03179 -1.63559 D33 -1.13313 0.00179 0.00000 0.02668 0.02709 -1.10604 D34 0.81775 0.00089 0.00000 0.02283 0.02179 0.83954 D35 0.98252 0.00240 0.00000 0.01778 0.01809 1.00061 D36 2.93341 0.00150 0.00000 0.01393 0.01278 2.94619 D37 3.08704 0.00205 0.00000 0.02812 0.02869 3.11572 D38 -1.24526 0.00115 0.00000 0.02427 0.02338 -1.22188 D39 0.66064 0.00118 0.00000 -0.10136 -0.10162 0.55903 D40 -1.43418 0.00031 0.00000 -0.11590 -0.11589 -1.55007 D41 2.82859 0.00053 0.00000 -0.10716 -0.10753 2.72107 D42 -2.87721 0.00059 0.00000 -0.09064 -0.09072 -2.96793 D43 1.31115 -0.00027 0.00000 -0.10518 -0.10499 1.20616 D44 -0.70927 -0.00005 0.00000 -0.09644 -0.09662 -0.80589 D45 -1.06550 0.00054 0.00000 -0.09235 -0.09234 -1.15784 D46 3.12287 -0.00033 0.00000 -0.10689 -0.10662 3.01625 D47 1.10245 -0.00011 0.00000 -0.09815 -0.09825 1.00420 D48 -0.59904 0.00015 0.00000 0.00561 0.00619 -0.59285 D49 2.69389 0.00096 0.00000 0.01761 0.01815 2.71204 D50 2.95845 0.00045 0.00000 -0.00522 -0.00506 2.95339 D51 -0.03181 0.00126 0.00000 0.00678 0.00689 -0.02491 D52 1.23985 -0.00135 0.00000 -0.03223 -0.03223 1.20762 D53 -1.75040 -0.00054 0.00000 -0.02023 -0.02028 -1.77068 D54 1.01317 -0.00177 0.00000 0.02278 0.02148 1.03466 D55 -0.92380 -0.00027 0.00000 0.02254 0.02189 -0.90191 D56 -3.03681 -0.00017 0.00000 0.02090 0.02049 -3.01631 D57 -1.08624 -0.00192 0.00000 0.01319 0.01266 -1.07358 D58 -3.02322 -0.00042 0.00000 0.01295 0.01307 -3.01014 D59 1.14696 -0.00033 0.00000 0.01132 0.01168 1.15864 D60 3.08127 -0.00148 0.00000 0.01290 0.01208 3.09335 D61 1.14430 0.00002 0.00000 0.01266 0.01248 1.15678 D62 -0.96871 0.00012 0.00000 0.01103 0.01109 -0.95762 D63 -0.07335 0.00015 0.00000 -0.04760 -0.04717 -0.12052 D64 -2.43125 0.00033 0.00000 -0.04367 -0.04321 -2.47445 D65 1.82809 0.00134 0.00000 -0.04626 -0.04424 1.78385 D66 -0.04071 0.00093 0.00000 0.04187 0.04196 0.00125 D67 2.93893 0.00132 0.00000 0.03973 0.04021 2.97914 D68 -3.01881 0.00008 0.00000 0.04319 0.04287 -2.97594 D69 -0.03917 0.00047 0.00000 0.04105 0.04112 0.00195 D70 0.05192 -0.00062 0.00000 -0.01072 -0.01059 0.04134 D71 -1.83929 -0.00058 0.00000 0.01824 0.01878 -1.82052 D72 1.76475 0.00025 0.00000 0.03238 0.03275 1.79750 D73 1.86522 0.00001 0.00000 0.00960 0.00920 1.87442 D74 -0.02600 0.00005 0.00000 0.03856 0.03857 0.01257 D75 -2.70513 0.00088 0.00000 0.05270 0.05254 -2.65259 D76 -1.79944 -0.00057 0.00000 0.02507 0.02493 -1.77451 D77 2.59253 -0.00054 0.00000 0.05403 0.05429 2.64682 D78 -0.08661 0.00030 0.00000 0.06817 0.06827 -0.01834 D79 -1.14036 -0.00038 0.00000 -0.08109 -0.08143 -1.22179 D80 1.98487 -0.00042 0.00000 -0.06379 -0.06456 1.92031 D81 -3.10393 -0.00022 0.00000 -0.06358 -0.06334 3.11592 D82 0.02130 -0.00026 0.00000 -0.04628 -0.04647 -0.02517 D83 0.53378 -0.00039 0.00000 -0.08228 -0.08220 0.45158 D84 -2.62418 -0.00043 0.00000 -0.06498 -0.06533 -2.68951 D85 -0.37227 -0.00049 0.00000 0.01455 0.01523 -0.35704 D86 1.26234 -0.00099 0.00000 -0.05389 -0.05387 1.20848 D87 -1.91069 -0.00059 0.00000 -0.03454 -0.03412 -1.94481 D88 1.56095 0.00032 0.00000 0.03044 0.03075 1.59170 D89 -3.08763 -0.00017 0.00000 -0.03799 -0.03835 -3.12597 D90 0.02253 0.00023 0.00000 -0.01864 -0.01859 0.00393 D91 -2.01308 0.00010 0.00000 0.01740 0.01798 -1.99511 D92 -0.37847 -0.00039 0.00000 -0.05104 -0.05112 -0.42959 D93 2.73168 0.00000 0.00000 -0.03168 -0.03137 2.70031 D94 -1.58158 0.00004 0.00000 -0.05854 -0.05706 -1.63864 D95 -0.00912 -0.00041 0.00000 -0.01044 -0.01061 -0.01973 D96 3.10775 -0.00009 0.00000 0.00472 0.00491 3.11266 D97 -0.00706 0.00038 0.00000 0.03428 0.03463 0.02757 D98 3.12158 0.00035 0.00000 0.04800 0.04798 -3.11362 Item Value Threshold Converged? Maximum Force 0.015265 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.239493 0.001800 NO RMS Displacement 0.052726 0.001200 NO Predicted change in Energy=-2.169780D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622441 0.847711 -0.150763 2 6 0 0.365089 0.234911 -0.662705 3 6 0 0.244199 2.935778 -0.456202 4 6 0 1.558481 2.365129 -0.044270 5 1 0 1.813058 0.414462 0.871323 6 1 0 2.494048 0.540379 -0.790802 7 1 0 1.736137 2.670296 1.024999 8 1 0 2.388671 2.827216 -0.644915 9 6 0 -0.861827 0.817055 -0.352839 10 1 0 -1.780697 0.213059 -0.349674 11 6 0 -0.926074 2.204938 -0.245441 12 1 0 -1.894795 2.717139 -0.154150 13 1 0 0.210490 4.033203 -0.557310 14 1 0 0.423598 -0.831796 -0.933320 15 6 0 0.254212 2.455028 -2.564177 16 6 0 0.361507 1.054454 -2.682269 17 6 0 1.761263 0.758501 -3.086603 18 6 0 1.584188 3.024235 -2.913184 19 1 0 -0.657654 3.037483 -2.714574 20 1 0 -0.448650 0.362542 -2.922524 21 8 0 2.389020 -0.257601 -3.337810 22 8 0 2.042385 4.152185 -2.998640 23 8 0 2.473854 1.969287 -3.200937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489477 0.000000 3 C 2.520489 2.711447 0.000000 4 C 1.522494 2.518824 1.490860 0.000000 5 H 1.126366 2.117096 3.252795 2.169844 0.000000 6 H 1.124190 2.154574 3.303289 2.182271 1.800628 7 H 2.171902 3.264846 2.119037 1.126066 2.262371 8 H 2.179389 3.288655 2.155495 1.124062 2.907179 9 C 2.492661 1.392922 2.392272 2.889574 2.969118 10 H 3.467521 2.168609 3.394813 3.984318 3.800852 11 C 2.888938 2.392116 1.395739 2.497828 3.457718 12 H 3.983180 3.395167 2.171252 3.472909 4.483536 13 H 3.508026 3.802898 1.102588 2.205167 4.207672 14 H 2.206890 1.102052 3.801899 3.506950 2.596246 15 C 3.206257 2.925202 2.162124 2.838860 4.289122 16 C 2.835705 2.179519 2.916936 3.179568 3.891607 17 C 2.940474 2.845827 3.736446 3.446472 3.973188 18 C 3.517057 3.785656 2.800027 2.943765 4.602803 19 H 4.070265 3.620853 2.433912 3.534662 5.083632 20 H 3.493919 2.405254 3.631023 4.040208 4.417159 21 O 3.459282 3.390436 4.806412 4.291377 4.301186 22 O 4.382500 4.859522 3.343218 3.486551 5.385144 23 O 3.359523 3.727945 3.665929 3.310460 4.408790 6 7 8 9 10 6 H 0.000000 7 H 2.899674 0.000000 8 H 2.293907 1.799733 0.000000 9 C 3.395624 3.475968 3.832987 0.000000 10 H 4.309894 4.505093 4.929971 1.099611 0.000000 11 C 3.842579 2.986293 3.396225 1.393514 2.169983 12 H 4.940198 3.817886 4.312893 2.171824 2.514292 13 H 4.179591 2.586275 2.491295 3.396363 4.312939 14 H 2.487959 4.221661 4.163298 2.169789 2.508243 15 C 3.439128 3.889039 2.894478 2.969598 3.751174 16 C 2.896490 4.271345 3.376816 2.641808 3.276887 17 C 2.419764 4.534409 3.261144 3.789129 4.509299 18 C 3.391444 3.956975 2.414757 4.172529 5.079050 19 H 4.457539 4.455274 3.688875 3.248042 3.851149 20 H 3.638041 5.067738 4.394601 2.642079 2.901078 21 O 2.671152 5.294615 4.094848 4.542351 5.151410 22 O 4.257193 4.298774 2.723138 5.153426 6.095055 23 O 2.801952 4.346743 2.697507 4.534982 5.414355 11 12 13 14 15 11 C 0.000000 12 H 1.099592 0.000000 13 H 2.175223 2.515310 0.000000 14 H 3.393604 4.310103 4.884159 0.000000 15 C 2.613839 3.239624 2.553441 3.673090 0.000000 16 C 2.986571 3.774494 3.662131 2.573056 1.409632 17 C 4.169672 5.079597 4.418811 2.992494 2.328590 18 C 3.753600 4.450831 2.907783 4.487294 1.488166 19 H 2.619503 2.861626 2.529609 4.394688 1.092417 20 H 3.284681 3.911439 4.416159 2.478748 2.236275 21 O 5.159137 6.110306 5.557713 3.158189 3.537551 22 O 4.492619 5.064767 3.054519 5.632591 2.503330 23 O 4.511097 5.378409 4.046150 4.146287 2.359707 16 17 18 19 20 16 C 0.000000 17 C 1.486739 0.000000 18 C 2.329873 2.279250 0.000000 19 H 2.229828 3.344148 2.250662 0.000000 20 H 1.092163 2.251094 3.349199 2.691140 0.000000 21 O 2.502406 1.220511 3.405659 4.530809 2.934180 22 O 3.538556 3.406443 1.220458 2.934871 4.535686 23 O 2.359649 1.409560 1.409689 3.344239 3.346666 21 22 23 21 O 0.000000 22 O 4.436373 0.000000 23 O 2.232702 2.234308 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995551 0.802726 1.417478 2 6 0 1.413852 1.340862 0.093100 3 6 0 1.322588 -1.367704 0.178466 4 6 0 0.934358 -0.717861 1.462852 5 1 0 1.745141 1.163996 2.176621 6 1 0 0.004998 1.239797 1.720092 7 1 0 1.639652 -1.094528 2.255763 8 1 0 -0.093449 -1.051397 1.772501 9 6 0 2.321174 0.626856 -0.686128 10 1 0 2.945096 1.143422 -1.429785 11 6 0 2.276562 -0.765282 -0.643183 12 1 0 2.864910 -1.368318 -1.349793 13 1 0 1.129536 -2.451337 0.113878 14 1 0 1.293494 2.427450 -0.046033 15 6 0 -0.297421 -0.712705 -1.094847 16 6 0 -0.285440 0.696793 -1.110181 17 6 0 -1.405500 1.150246 -0.244019 18 6 0 -1.436771 -1.128761 -0.232631 19 1 0 0.056760 -1.360059 -1.900367 20 1 0 0.091163 1.330817 -1.915789 21 8 0 -1.856230 2.236143 0.083577 22 8 0 -1.914596 -2.199794 0.105142 23 8 0 -2.068052 0.022293 0.280966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192195 0.8832702 0.6773218 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7525660749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999573 0.011898 0.001229 0.026645 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503063232951E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 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 0.000035491 0.000127650 0.000217378 2 6 0.001464780 -0.000240930 0.000480444 3 6 -0.000304596 -0.000486963 0.000199140 4 6 -0.000603311 -0.000152709 -0.000408454 5 1 0.000070253 -0.000030896 -0.000048300 6 1 -0.000129762 0.000270862 0.000055007 7 1 -0.000099965 -0.000184871 0.000006310 8 1 -0.000051563 0.000054129 -0.000054297 9 6 -0.001326018 -0.003438978 0.000212663 10 1 -0.000374898 0.000235554 -0.000095905 11 6 0.001009306 0.004398077 0.001278150 12 1 -0.000196325 -0.000350368 -0.000120182 13 1 -0.000287891 -0.000193376 0.000077511 14 1 0.000229614 0.000006068 -0.000209123 15 6 0.000216378 -0.000110083 -0.001491033 16 6 -0.000348194 -0.000393585 0.001718484 17 6 -0.000040774 -0.000529498 -0.001028923 18 6 0.000397597 -0.000040796 -0.000013621 19 1 0.000060571 0.000614373 0.000190353 20 1 0.000088204 0.000193319 -0.001100928 21 8 0.000205806 -0.000427250 0.000258848 22 8 0.000003877 0.000086305 0.000053403 23 8 -0.000018581 0.000593968 -0.000176925 ------------------------------------------------------------------- Cartesian Forces: Max 0.004398077 RMS 0.000844246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002967057 RMS 0.000331554 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10377 0.00062 0.00093 0.00447 0.00635 Eigenvalues --- 0.01045 0.01359 0.01509 0.01633 0.01900 Eigenvalues --- 0.02034 0.02147 0.02256 0.02800 0.02925 Eigenvalues --- 0.03039 0.03111 0.03378 0.03513 0.03601 Eigenvalues --- 0.03864 0.03903 0.04126 0.04258 0.04331 Eigenvalues --- 0.04753 0.05283 0.05400 0.06649 0.07123 Eigenvalues --- 0.07750 0.08088 0.08891 0.09662 0.10282 Eigenvalues --- 0.11042 0.11212 0.14297 0.15101 0.22007 Eigenvalues --- 0.25932 0.26438 0.28578 0.30212 0.30827 Eigenvalues --- 0.31576 0.31784 0.32209 0.32264 0.32781 Eigenvalues --- 0.32861 0.34074 0.34684 0.36553 0.37205 Eigenvalues --- 0.37243 0.38812 0.46757 0.48717 0.49363 Eigenvalues --- 0.70246 1.18907 1.19911 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.54331 0.48040 0.22827 -0.21476 0.17368 D91 R5 D75 R19 D72 1 0.17024 -0.16195 -0.16122 -0.14777 -0.14440 RFO step: Lambda0=1.797337182D-05 Lambda=-2.64223055D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03269729 RMS(Int)= 0.00057253 Iteration 2 RMS(Cart)= 0.00064298 RMS(Int)= 0.00027629 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81470 -0.00011 0.00000 0.00237 0.00218 2.81688 R2 2.87710 -0.00006 0.00000 -0.00011 0.00000 2.87710 R3 2.12852 -0.00002 0.00000 -0.00042 -0.00042 2.12810 R4 2.12441 -0.00006 0.00000 -0.00057 -0.00024 2.12417 R5 2.63224 0.00128 0.00000 -0.00037 -0.00029 2.63195 R6 2.08258 0.00006 0.00000 0.00067 0.00067 2.08325 R7 4.11869 0.00038 0.00000 -0.02720 -0.02789 4.09080 R8 4.54527 0.00044 0.00000 0.04987 0.04973 4.59500 R9 2.81732 -0.00034 0.00000 -0.00188 -0.00167 2.81565 R10 2.63756 -0.00091 0.00000 -0.00517 -0.00522 2.63234 R11 2.08359 -0.00019 0.00000 -0.00064 -0.00064 2.08295 R12 4.08582 0.00089 0.00000 0.02949 0.02954 4.11537 R13 2.12796 -0.00006 0.00000 0.00012 0.00012 2.12808 R14 2.12417 0.00001 0.00000 0.00000 0.00000 2.12417 R15 4.57269 -0.00009 0.00000 0.00222 0.00263 4.57532 R16 2.07796 0.00018 0.00000 0.00028 0.00028 2.07824 R17 2.63336 0.00297 0.00000 0.00100 0.00102 2.63438 R18 2.07793 0.00000 0.00000 0.00027 0.00027 2.07820 R19 2.66382 0.00081 0.00000 -0.00018 -0.00037 2.66345 R20 2.81223 0.00029 0.00000 -0.00073 -0.00081 2.81142 R21 2.06437 0.00025 0.00000 -0.00012 -0.00012 2.06424 R22 2.80953 0.00045 0.00000 0.00323 0.00306 2.81259 R23 2.06389 -0.00005 0.00000 0.00076 0.00128 2.06517 R24 2.30643 0.00041 0.00000 -0.00001 -0.00001 2.30642 R25 2.66368 0.00048 0.00000 -0.00054 -0.00046 2.66322 R26 2.30633 0.00008 0.00000 0.00017 0.00017 2.30650 R27 2.66393 -0.00018 0.00000 0.00078 0.00080 2.66472 A1 1.98081 -0.00008 0.00000 0.00179 0.00173 1.98254 A2 1.87182 0.00005 0.00000 -0.00119 -0.00115 1.87067 A3 1.92446 0.00001 0.00000 0.00137 0.00112 1.92557 A4 1.90392 0.00010 0.00000 0.00115 0.00125 1.90517 A5 1.92289 0.00000 0.00000 -0.00497 -0.00496 1.91793 A6 1.85486 -0.00009 0.00000 0.00202 0.00221 1.85707 A7 2.08880 -0.00002 0.00000 -0.00207 -0.00188 2.08692 A8 2.02395 0.00006 0.00000 -0.00241 -0.00238 2.02157 A9 1.73672 -0.00018 0.00000 0.01472 0.01446 1.75118 A10 2.19776 -0.00023 0.00000 0.01478 0.01370 2.21146 A11 2.10124 -0.00004 0.00000 0.00362 0.00349 2.10473 A12 1.61835 0.00025 0.00000 -0.00560 -0.00569 1.61266 A13 1.45940 0.00023 0.00000 -0.02253 -0.02206 1.43734 A14 1.70774 -0.00008 0.00000 -0.00654 -0.00639 1.70135 A15 1.40870 -0.00003 0.00000 0.01314 0.01334 1.42204 A16 2.09094 0.00003 0.00000 -0.00001 0.00014 2.09108 A17 2.01891 0.00020 0.00000 0.00399 0.00392 2.02283 A18 1.75198 -0.00046 0.00000 -0.01737 -0.01780 1.73418 A19 2.10526 -0.00030 0.00000 -0.00186 -0.00190 2.10336 A20 1.60548 0.00058 0.00000 0.01054 0.01044 1.61592 A21 1.70323 0.00002 0.00000 0.00078 0.00117 1.70440 A22 1.98144 0.00069 0.00000 -0.00152 -0.00162 1.97982 A23 1.90698 -0.00020 0.00000 -0.00123 -0.00111 1.90587 A24 1.91911 -0.00025 0.00000 0.00173 0.00167 1.92078 A25 1.87310 -0.00022 0.00000 0.00155 0.00165 1.87475 A26 1.92420 -0.00022 0.00000 -0.00017 -0.00021 1.92399 A27 1.85404 0.00017 0.00000 -0.00031 -0.00033 1.85371 A28 1.85535 0.00026 0.00000 0.00049 -0.00058 1.85477 A29 2.10264 0.00074 0.00000 0.00230 0.00231 2.10495 A30 2.06462 -0.00069 0.00000 -0.00183 -0.00183 2.06279 A31 2.10402 -0.00005 0.00000 -0.00107 -0.00111 2.10291 A32 2.06146 -0.00008 0.00000 0.00283 0.00270 2.06416 A33 2.10284 0.00042 0.00000 -0.00163 -0.00157 2.10127 A34 2.10708 -0.00037 0.00000 -0.00124 -0.00120 2.10588 A35 1.87858 -0.00016 0.00000 -0.00282 -0.00367 1.87491 A36 1.71908 0.00019 0.00000 0.02526 0.02530 1.74438 A37 1.58260 -0.00018 0.00000 -0.02989 -0.02925 1.55335 A38 1.86749 -0.00007 0.00000 -0.00058 -0.00051 1.86698 A39 2.19168 0.00038 0.00000 0.00939 0.00919 2.20087 A40 2.10571 -0.00023 0.00000 -0.00288 -0.00274 2.10298 A41 1.87141 0.00020 0.00000 0.00486 0.00424 1.87565 A42 1.74731 0.00003 0.00000 -0.02412 -0.02442 1.72289 A43 1.86735 -0.00011 0.00000 0.00077 0.00083 1.86818 A44 2.20362 0.00013 0.00000 -0.00599 -0.00620 2.19742 A45 2.10884 -0.00017 0.00000 -0.00729 -0.00733 2.10151 A46 1.61584 -0.00023 0.00000 0.00551 0.00464 1.62049 A47 1.53526 0.00011 0.00000 0.02255 0.02309 1.55835 A48 1.57209 -0.00002 0.00000 -0.05036 -0.05017 1.52192 A49 2.35456 0.00002 0.00000 -0.00120 -0.00130 2.35326 A50 1.90396 -0.00011 0.00000 -0.00131 -0.00139 1.90257 A51 2.02462 0.00009 0.00000 0.00263 0.00274 2.02736 A52 2.35384 -0.00011 0.00000 0.00021 0.00028 2.35413 A53 1.90250 0.00012 0.00000 0.00105 0.00090 1.90340 A54 2.02684 -0.00001 0.00000 -0.00127 -0.00120 2.02564 A55 1.88306 0.00018 0.00000 0.00044 0.00046 1.88352 D1 -0.58003 -0.00019 0.00000 0.00170 0.00177 -0.57826 D2 2.95079 -0.00018 0.00000 0.00319 0.00303 2.95382 D3 1.14226 -0.00001 0.00000 0.00343 0.00326 1.14552 D4 1.24849 -0.00006 0.00000 -0.02154 -0.02159 1.22691 D5 1.52395 -0.00007 0.00000 0.00342 0.00361 1.52756 D6 -1.22841 -0.00007 0.00000 0.00491 0.00487 -1.22354 D7 -3.03694 0.00011 0.00000 0.00515 0.00510 -3.03185 D8 -2.93071 0.00005 0.00000 -0.01982 -0.01975 -2.95046 D9 -2.74679 -0.00015 0.00000 0.00587 0.00617 -2.74062 D10 0.78403 -0.00014 0.00000 0.00735 0.00743 0.79146 D11 -1.02450 0.00004 0.00000 0.00760 0.00766 -1.01684 D12 -0.91827 -0.00002 0.00000 -0.01738 -0.01718 -0.93545 D13 0.01338 0.00008 0.00000 -0.00332 -0.00333 0.01005 D14 2.10330 0.00011 0.00000 -0.00320 -0.00307 2.10023 D15 -2.15143 0.00006 0.00000 -0.00331 -0.00315 -2.15458 D16 -2.07238 -0.00001 0.00000 -0.00376 -0.00386 -2.07623 D17 0.01754 0.00003 0.00000 -0.00365 -0.00359 0.01395 D18 2.04600 -0.00003 0.00000 -0.00375 -0.00368 2.04232 D19 2.18099 0.00004 0.00000 -0.00405 -0.00443 2.17656 D20 -2.01228 0.00007 0.00000 -0.00393 -0.00417 -2.01645 D21 0.01618 0.00002 0.00000 -0.00404 -0.00426 0.01192 D22 0.77718 0.00002 0.00000 -0.05182 -0.05172 0.72546 D23 -1.42261 0.00011 0.00000 -0.05151 -0.05116 -1.47377 D24 2.80028 0.00004 0.00000 -0.05142 -0.05129 2.74899 D25 -2.70733 -0.00010 0.00000 -0.00305 -0.00331 -2.71064 D26 0.59853 -0.00003 0.00000 0.00116 0.00107 0.59960 D27 0.02762 -0.00008 0.00000 -0.00603 -0.00602 0.02160 D28 -2.94970 -0.00002 0.00000 -0.00183 -0.00165 -2.95135 D29 1.78587 -0.00003 0.00000 -0.01650 -0.01642 1.76945 D30 -1.19146 0.00003 0.00000 -0.01229 -0.01204 -1.20350 D31 1.34174 0.00004 0.00000 -0.00569 -0.00521 1.33653 D32 -1.63559 0.00011 0.00000 -0.00148 -0.00084 -1.63642 D33 -1.10604 0.00025 0.00000 0.05440 0.05451 -1.05154 D34 0.83954 0.00020 0.00000 0.04704 0.04692 0.88646 D35 1.00061 0.00025 0.00000 0.05330 0.05352 1.05413 D36 2.94619 0.00021 0.00000 0.04595 0.04593 2.99212 D37 3.11572 0.00025 0.00000 0.05502 0.05517 -3.11230 D38 -1.22188 0.00020 0.00000 0.04766 0.04758 -1.17430 D39 0.55903 0.00033 0.00000 0.00282 0.00284 0.56186 D40 -1.55007 0.00030 0.00000 0.00424 0.00410 -1.54597 D41 2.72107 0.00034 0.00000 0.00384 0.00368 2.72475 D42 -2.96793 0.00007 0.00000 0.00814 0.00833 -2.95960 D43 1.20616 0.00004 0.00000 0.00956 0.00959 1.21575 D44 -0.80589 0.00008 0.00000 0.00916 0.00917 -0.79672 D45 -1.15784 -0.00009 0.00000 0.00088 0.00124 -1.15660 D46 3.01625 -0.00011 0.00000 0.00230 0.00250 3.01875 D47 1.00420 -0.00007 0.00000 0.00190 0.00208 1.00628 D48 -0.59285 -0.00013 0.00000 -0.00032 -0.00034 -0.59319 D49 2.71204 0.00011 0.00000 0.00008 0.00028 2.71232 D50 2.95339 0.00003 0.00000 -0.00722 -0.00741 2.94598 D51 -0.02491 0.00026 0.00000 -0.00683 -0.00679 -0.03170 D52 1.20762 -0.00031 0.00000 -0.01427 -0.01483 1.19279 D53 -1.77068 -0.00008 0.00000 -0.01388 -0.01421 -1.78489 D54 1.03466 -0.00015 0.00000 0.05630 0.05621 1.09086 D55 -0.90191 -0.00010 0.00000 0.04768 0.04769 -0.85422 D56 -3.01631 0.00015 0.00000 0.05341 0.05358 -2.96273 D57 -1.07358 -0.00024 0.00000 0.05645 0.05638 -1.01720 D58 -3.01014 -0.00019 0.00000 0.04782 0.04786 -2.96229 D59 1.15864 0.00005 0.00000 0.05355 0.05375 1.21239 D60 3.09335 -0.00004 0.00000 0.05638 0.05628 -3.13356 D61 1.15678 0.00001 0.00000 0.04776 0.04776 1.20454 D62 -0.95762 0.00025 0.00000 0.05348 0.05365 -0.90397 D63 -0.12052 0.00021 0.00000 0.07186 0.07196 -0.04856 D64 -2.47445 0.00019 0.00000 0.07245 0.07220 -2.40225 D65 1.78385 0.00010 0.00000 0.06822 0.06841 1.85227 D66 0.00125 0.00018 0.00000 -0.00294 -0.00284 -0.00159 D67 2.97914 0.00003 0.00000 -0.00337 -0.00349 2.97564 D68 -2.97594 0.00017 0.00000 0.00094 0.00120 -2.97474 D69 0.00195 0.00001 0.00000 0.00051 0.00054 0.00249 D70 0.04134 -0.00022 0.00000 -0.06164 -0.06174 -0.02040 D71 -1.82052 -0.00030 0.00000 -0.03683 -0.03636 -1.85687 D72 1.79750 0.00008 0.00000 -0.00833 -0.00828 1.78922 D73 1.87442 -0.00011 0.00000 -0.03463 -0.03498 1.83944 D74 0.01257 -0.00018 0.00000 -0.00982 -0.00960 0.00297 D75 -2.65259 0.00020 0.00000 0.01868 0.01847 -2.63412 D76 -1.77451 -0.00004 0.00000 -0.02435 -0.02442 -1.79893 D77 2.64682 -0.00012 0.00000 0.00046 0.00096 2.64778 D78 -0.01834 0.00026 0.00000 0.02896 0.02903 0.01069 D79 -1.22179 0.00002 0.00000 0.01417 0.01361 -1.20818 D80 1.92031 0.00004 0.00000 0.02028 0.01934 1.93965 D81 3.11592 0.00014 0.00000 0.00761 0.00781 3.12373 D82 -0.02517 0.00016 0.00000 0.01371 0.01354 -0.01162 D83 0.45158 -0.00013 0.00000 -0.00631 -0.00616 0.44541 D84 -2.68951 -0.00011 0.00000 -0.00021 -0.00043 -2.68994 D85 -0.35704 -0.00016 0.00000 -0.04454 -0.04414 -0.40118 D86 1.20848 -0.00023 0.00000 -0.00725 -0.00698 1.20150 D87 -1.94481 -0.00006 0.00000 0.00697 0.00745 -1.93736 D88 1.59170 0.00004 0.00000 -0.04863 -0.04891 1.54279 D89 -3.12597 -0.00003 0.00000 -0.01134 -0.01175 -3.13772 D90 0.00393 0.00014 0.00000 0.00288 0.00268 0.00661 D91 -1.99511 -0.00022 0.00000 -0.07500 -0.07493 -2.07003 D92 -0.42959 -0.00029 0.00000 -0.03772 -0.03777 -0.46736 D93 2.70031 -0.00012 0.00000 -0.02350 -0.02334 2.67697 D94 -1.63864 0.00021 0.00000 0.01739 0.01820 -1.62044 D95 -0.01973 -0.00004 0.00000 0.00575 0.00584 -0.01389 D96 3.11266 0.00009 0.00000 0.01693 0.01721 3.12987 D97 0.02757 -0.00006 0.00000 -0.01185 -0.01181 0.01576 D98 -3.11362 -0.00005 0.00000 -0.00703 -0.00729 -3.12092 Item Value Threshold Converged? Maximum Force 0.002967 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.138869 0.001800 NO RMS Displacement 0.032757 0.001200 NO Predicted change in Energy=-1.354550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634109 0.875891 -0.159592 2 6 0 0.387101 0.244123 -0.677104 3 6 0 0.218549 2.940034 -0.438753 4 6 0 1.542585 2.390334 -0.032799 5 1 0 1.835659 0.431556 0.855366 6 1 0 2.510083 0.598604 -0.807122 7 1 0 1.714189 2.683094 1.040985 8 1 0 2.364059 2.877104 -0.625883 9 6 0 -0.849037 0.800697 -0.357754 10 1 0 -1.758962 0.183045 -0.361556 11 6 0 -0.935549 2.186750 -0.236271 12 1 0 -1.913100 2.681330 -0.140318 13 1 0 0.161463 4.036605 -0.534798 14 1 0 0.468075 -0.818824 -0.957978 15 6 0 0.274236 2.465253 -2.563397 16 6 0 0.339897 1.062249 -2.680758 17 6 0 1.728715 0.723808 -3.095306 18 6 0 1.621296 2.993463 -2.909507 19 1 0 -0.616154 3.082001 -2.705022 20 1 0 -0.491092 0.401181 -2.939104 21 8 0 2.325397 -0.312474 -3.339694 22 8 0 2.115871 4.106551 -2.988030 23 8 0 2.475551 1.913221 -3.212390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490630 0.000000 3 C 2.518417 2.711671 0.000000 4 C 1.522495 2.521209 1.489979 0.000000 5 H 1.126142 2.117053 3.253037 2.170609 0.000000 6 H 1.124062 2.156296 3.296834 2.178514 1.801837 7 H 2.171124 3.265206 2.119571 1.126131 2.262440 8 H 2.180620 3.292958 2.154574 1.124061 2.907578 9 C 2.492175 1.392766 2.392293 2.890052 2.969094 10 H 3.468970 2.169997 3.393744 3.985024 3.803151 11 C 2.885718 2.391137 1.392975 2.494793 3.457162 12 H 3.980285 3.393972 2.167930 3.469582 4.483979 13 H 3.507075 3.801852 1.102248 2.206741 4.210923 14 H 2.206607 1.102408 3.802745 3.508450 2.592672 15 C 3.186472 2.916206 2.177758 2.831651 4.273395 16 C 2.840070 2.164760 2.927011 3.197180 3.890919 17 C 2.941173 2.806728 3.774855 3.491547 3.962910 18 C 3.470779 3.750430 2.841686 2.940307 4.558902 19 H 4.050903 3.629397 2.419268 3.504187 5.070760 20 H 3.530937 2.431570 3.633335 4.066839 4.451145 21 O 3.464556 3.340087 4.840773 4.342064 4.288584 22 O 4.320801 4.821553 3.385174 3.465176 5.325016 23 O 3.332215 3.684452 3.720412 3.347815 4.376235 6 7 8 9 10 6 H 0.000000 7 H 2.897248 0.000000 8 H 2.290356 1.799561 0.000000 9 C 3.395064 3.474194 3.835016 0.000000 10 H 4.312303 4.503348 4.932253 1.099759 0.000000 11 C 3.836725 2.983095 3.393493 1.394054 2.169917 12 H 4.934260 3.814802 4.309082 2.171702 2.512794 13 H 4.172532 2.593462 2.490817 3.394637 4.309057 14 H 2.490312 4.220436 4.167124 2.172073 2.513793 15 C 3.401160 3.887479 2.879399 2.982843 3.767024 16 C 2.904340 4.285697 3.407850 2.622656 3.249139 17 C 2.421156 4.576889 3.337423 3.760972 4.464270 18 C 3.308371 3.963754 2.404199 4.173993 5.081009 19 H 4.420706 4.429695 3.639570 3.281501 3.898947 20 H 3.686648 5.090334 4.430922 2.636495 2.880769 21 O 2.697795 5.342037 4.188039 4.495348 5.079059 22 O 4.149392 4.291916 2.674486 5.161173 6.107913 23 O 2.741300 4.389030 2.762521 4.521012 5.389979 11 12 13 14 15 11 C 0.000000 12 H 1.099738 0.000000 13 H 2.171294 2.509223 0.000000 14 H 3.394774 4.311570 4.883470 0.000000 15 C 2.637548 3.271458 2.568478 3.660615 0.000000 16 C 2.977714 3.761815 3.672026 2.553984 1.409434 17 C 4.172838 5.081994 4.470693 2.921831 2.330465 18 C 3.786084 4.500865 2.976323 4.435303 1.487739 19 H 2.645414 2.901777 2.495160 4.409552 1.092351 20 H 3.269725 3.879999 4.407133 2.516600 2.233221 21 O 5.148896 6.096207 5.609326 3.062452 3.539162 22 O 4.535304 5.135497 3.137347 5.576348 2.503157 23 O 4.535164 5.411828 4.127137 4.071413 2.360449 16 17 18 19 20 16 C 0.000000 17 C 1.488358 0.000000 18 C 2.328927 2.279779 0.000000 19 H 2.234731 3.348403 2.248518 0.000000 20 H 1.092838 2.248562 3.344097 2.693925 0.000000 21 O 2.503253 1.220507 3.407351 4.536298 2.932983 22 O 3.537836 3.406516 1.220548 2.931511 4.530830 23 O 2.359620 1.409317 1.410111 3.343966 3.340947 21 22 23 21 O 0.000000 22 O 4.437945 0.000000 23 O 2.234384 2.233922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955179 0.742089 1.447840 2 6 0 1.349347 1.356588 0.148224 3 6 0 1.388439 -1.354672 0.121830 4 6 0 0.969596 -0.780247 1.431274 5 1 0 1.683164 1.110151 2.224218 6 1 0 -0.058617 1.111505 1.762901 7 1 0 1.693560 -1.152218 2.209530 8 1 0 -0.039514 -1.178468 1.725604 9 6 0 2.291784 0.719656 -0.655472 10 1 0 2.891336 1.293249 -1.377275 11 6 0 2.310950 -0.674195 -0.669563 12 1 0 2.926614 -1.219196 -1.399874 13 1 0 1.243967 -2.441080 0.004367 14 1 0 1.176590 2.441631 0.058002 15 6 0 -0.290491 -0.704614 -1.103427 16 6 0 -0.292310 0.704819 -1.103313 17 6 0 -1.422249 1.139406 -0.237530 18 6 0 -1.421815 -1.140370 -0.241110 19 1 0 0.072617 -1.347703 -1.908299 20 1 0 0.061561 1.346193 -1.914306 21 8 0 -1.877342 2.218494 0.106123 22 8 0 -1.884292 -2.219426 0.092792 23 8 0 -2.073598 -0.000921 0.273913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192869 0.8835812 0.6772306 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7563398715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.013282 0.000181 -0.009793 Ang= -1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503681171311E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 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 -0.000033162 0.000134178 -0.000204949 2 6 0.001950858 -0.000699743 0.000118150 3 6 0.001620005 0.000272267 -0.000064639 4 6 -0.000434084 -0.000160053 -0.000047207 5 1 0.000139574 0.000012550 -0.000056211 6 1 -0.000139608 -0.000180839 0.000030042 7 1 -0.000142099 -0.000074707 -0.000003357 8 1 0.000045774 -0.000028344 0.000105470 9 6 -0.001892285 -0.002833535 0.000363058 10 1 -0.000180585 0.000154655 0.000023726 11 6 -0.001114593 0.003549955 0.000994907 12 1 -0.000314554 -0.000477740 -0.000130502 13 1 0.000053836 -0.000079281 0.000025651 14 1 0.000004118 0.000028678 0.000058670 15 6 -0.000096060 0.000253867 -0.000317023 16 6 0.000223497 -0.000164691 -0.000602533 17 6 0.000102227 0.000196277 0.000019759 18 6 0.000010572 0.000114947 -0.000268522 19 1 -0.000026568 -0.000001576 -0.000267825 20 1 0.000099826 -0.000077586 0.000378993 21 8 0.000021522 -0.000014155 -0.000230507 22 8 0.000028068 -0.000015230 0.000081440 23 8 0.000073724 0.000090107 -0.000006593 ------------------------------------------------------------------- Cartesian Forces: Max 0.003549955 RMS 0.000716803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628950 RMS 0.000315414 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10288 -0.00018 0.00295 0.00428 0.00640 Eigenvalues --- 0.01039 0.01438 0.01503 0.01622 0.01909 Eigenvalues --- 0.02026 0.02124 0.02302 0.02806 0.02927 Eigenvalues --- 0.03070 0.03117 0.03376 0.03508 0.03599 Eigenvalues --- 0.03860 0.03912 0.04146 0.04248 0.04334 Eigenvalues --- 0.04729 0.05272 0.05374 0.06694 0.07126 Eigenvalues --- 0.07751 0.08219 0.08907 0.09665 0.10293 Eigenvalues --- 0.11050 0.11229 0.14313 0.15112 0.22111 Eigenvalues --- 0.25950 0.26507 0.28654 0.30155 0.30766 Eigenvalues --- 0.31574 0.31786 0.32204 0.32263 0.32781 Eigenvalues --- 0.32868 0.34120 0.34704 0.36562 0.37228 Eigenvalues --- 0.37243 0.38828 0.46834 0.49021 0.49494 Eigenvalues --- 0.70305 1.18907 1.19914 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.54058 0.48310 0.22646 -0.21556 0.17971 D91 D75 R5 R19 D72 1 0.16601 -0.16264 -0.16073 -0.14808 -0.14673 RFO step: Lambda0=5.700453980D-06 Lambda=-2.99012963D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05523815 RMS(Int)= 0.00224993 Iteration 2 RMS(Cart)= 0.00245754 RMS(Int)= 0.00082903 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00082902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81688 -0.00005 0.00000 -0.00253 -0.00318 2.81370 R2 2.87710 0.00017 0.00000 -0.00304 -0.00260 2.87450 R3 2.12810 -0.00003 0.00000 -0.00189 -0.00189 2.12621 R4 2.12417 0.00001 0.00000 0.00109 0.00217 2.12634 R5 2.63195 0.00189 0.00000 0.00614 0.00638 2.63832 R6 2.08325 -0.00004 0.00000 -0.00001 -0.00001 2.08323 R7 4.09080 0.00056 0.00000 0.01795 0.01740 4.10821 R8 4.59500 0.00003 0.00000 0.00159 0.00177 4.59677 R9 2.81565 -0.00012 0.00000 -0.00261 -0.00214 2.81352 R10 2.63234 0.00110 0.00000 0.01643 0.01656 2.64891 R11 2.08295 -0.00008 0.00000 -0.00009 -0.00009 2.08286 R12 4.11537 0.00071 0.00000 -0.02876 -0.02936 4.08601 R13 2.12808 -0.00004 0.00000 0.00016 0.00016 2.12824 R14 2.12417 -0.00003 0.00000 -0.00056 -0.00056 2.12361 R15 4.57532 -0.00002 0.00000 -0.13984 -0.13927 4.43605 R16 2.07824 0.00006 0.00000 -0.00229 -0.00229 2.07596 R17 2.63438 0.00263 0.00000 0.01494 0.01534 2.64972 R18 2.07820 0.00005 0.00000 -0.00328 -0.00328 2.07493 R19 2.66345 0.00072 0.00000 0.00501 0.00467 2.66811 R20 2.81142 0.00012 0.00000 0.00068 0.00021 2.81163 R21 2.06424 0.00006 0.00000 0.00057 0.00057 2.06481 R22 2.81259 0.00015 0.00000 -0.00003 -0.00027 2.81232 R23 2.06517 -0.00002 0.00000 -0.00279 -0.00225 2.06292 R24 2.30642 0.00007 0.00000 -0.00012 -0.00012 2.30631 R25 2.66322 0.00001 0.00000 0.00116 0.00115 2.66437 R26 2.30650 -0.00001 0.00000 0.00004 0.00004 2.30654 R27 2.66472 -0.00014 0.00000 -0.00224 -0.00299 2.66174 A1 1.98254 0.00014 0.00000 0.00109 -0.00107 1.98147 A2 1.87067 -0.00006 0.00000 0.01219 0.01345 1.88412 A3 1.92557 0.00002 0.00000 -0.00703 -0.00844 1.91714 A4 1.90517 0.00005 0.00000 0.00544 0.00542 1.91059 A5 1.91793 -0.00013 0.00000 -0.00748 -0.00477 1.91316 A6 1.85707 -0.00003 0.00000 -0.00385 -0.00433 1.85274 A7 2.08692 0.00015 0.00000 0.01410 0.01410 2.10102 A8 2.02157 0.00006 0.00000 -0.01037 -0.01034 2.01123 A9 1.75118 -0.00025 0.00000 -0.01818 -0.01903 1.73215 A10 2.21146 -0.00025 0.00000 -0.01538 -0.01675 2.19471 A11 2.10473 -0.00021 0.00000 -0.00824 -0.00815 2.09658 A12 1.61266 0.00020 0.00000 -0.00305 -0.00289 1.60977 A13 1.43734 0.00010 0.00000 -0.02572 -0.02503 1.41231 A14 1.70135 0.00005 0.00000 0.03282 0.03339 1.73473 A15 1.42204 0.00006 0.00000 0.04944 0.04990 1.47194 A16 2.09108 0.00012 0.00000 -0.00947 -0.01010 2.08098 A17 2.02283 0.00015 0.00000 0.00391 0.00447 2.02730 A18 1.73418 -0.00026 0.00000 0.01854 0.01758 1.75176 A19 2.10336 -0.00031 0.00000 0.00006 0.00018 2.10354 A20 1.61592 0.00032 0.00000 0.01550 0.01599 1.63191 A21 1.70440 0.00002 0.00000 -0.02019 -0.02005 1.68435 A22 1.97982 0.00048 0.00000 0.00053 -0.00150 1.97831 A23 1.90587 -0.00003 0.00000 -0.00181 -0.00156 1.90432 A24 1.92078 -0.00029 0.00000 0.00010 0.00101 1.92179 A25 1.87475 -0.00018 0.00000 -0.00767 -0.00685 1.86790 A26 1.92399 -0.00009 0.00000 0.00175 0.00215 1.92615 A27 1.85371 0.00009 0.00000 0.00737 0.00707 1.86078 A28 1.85477 0.00017 0.00000 0.07521 0.07401 1.92878 A29 2.10495 0.00054 0.00000 0.01272 0.01292 2.11787 A30 2.06279 -0.00060 0.00000 -0.00067 -0.00107 2.06172 A31 2.10291 0.00005 0.00000 -0.01370 -0.01354 2.08937 A32 2.06416 -0.00040 0.00000 -0.01146 -0.01201 2.05214 A33 2.10127 0.00076 0.00000 0.02684 0.02701 2.12828 A34 2.10588 -0.00038 0.00000 -0.01252 -0.01233 2.09355 A35 1.87491 -0.00003 0.00000 0.00472 0.00374 1.87865 A36 1.74438 0.00008 0.00000 0.00808 0.00772 1.75210 A37 1.55335 0.00000 0.00000 0.01230 0.01327 1.56662 A38 1.86698 -0.00010 0.00000 -0.00065 -0.00052 1.86646 A39 2.20087 0.00021 0.00000 -0.00625 -0.00627 2.19460 A40 2.10298 -0.00013 0.00000 -0.00605 -0.00638 2.09660 A41 1.87565 0.00018 0.00000 -0.00663 -0.00703 1.86861 A42 1.72289 0.00012 0.00000 -0.00452 -0.00476 1.71813 A43 1.86818 -0.00021 0.00000 -0.00131 -0.00208 1.86610 A44 2.19742 0.00017 0.00000 -0.00094 -0.00059 2.19682 A45 2.10151 0.00003 0.00000 0.01227 0.01269 2.11420 A46 1.62049 -0.00016 0.00000 -0.01425 -0.01647 1.60402 A47 1.55835 0.00009 0.00000 0.13367 0.13436 1.69272 A48 1.52192 0.00012 0.00000 -0.12238 -0.12169 1.40023 A49 2.35326 -0.00001 0.00000 0.00089 -0.00042 2.35284 A50 1.90257 0.00014 0.00000 0.00012 -0.00126 1.90131 A51 2.02736 -0.00013 0.00000 -0.00092 0.00117 2.02853 A52 2.35413 -0.00005 0.00000 -0.00092 -0.00057 2.35356 A53 1.90340 0.00013 0.00000 0.00046 -0.00033 1.90307 A54 2.02564 -0.00007 0.00000 0.00039 0.00075 2.02640 A55 1.88352 0.00004 0.00000 0.00040 0.00005 1.88357 D1 -0.57826 -0.00018 0.00000 0.07908 0.07939 -0.49887 D2 2.95382 -0.00011 0.00000 0.09314 0.09306 3.04688 D3 1.14552 -0.00005 0.00000 0.06835 0.06805 1.21357 D4 1.22691 -0.00009 0.00000 0.04251 0.04288 1.26979 D5 1.52756 -0.00007 0.00000 0.09500 0.09497 1.62253 D6 -1.22354 0.00001 0.00000 0.10906 0.10864 -1.11490 D7 -3.03185 0.00007 0.00000 0.08427 0.08363 -2.94821 D8 -2.95046 0.00002 0.00000 0.05843 0.05846 -2.89199 D9 -2.74062 -0.00013 0.00000 0.09357 0.09288 -2.64774 D10 0.79146 -0.00006 0.00000 0.10764 0.10655 0.89801 D11 -1.01684 0.00000 0.00000 0.08285 0.08154 -0.93530 D12 -0.93545 -0.00004 0.00000 0.05700 0.05637 -0.87908 D13 0.01005 -0.00005 0.00000 -0.11765 -0.11739 -0.10734 D14 2.10023 0.00001 0.00000 -0.12830 -0.12810 1.97213 D15 -2.15458 -0.00006 0.00000 -0.12041 -0.11989 -2.27448 D16 -2.07623 -0.00010 0.00000 -0.13762 -0.13766 -2.21389 D17 0.01395 -0.00004 0.00000 -0.14827 -0.14837 -0.13442 D18 2.04232 -0.00011 0.00000 -0.14038 -0.14016 1.90216 D19 2.17656 -0.00002 0.00000 -0.13187 -0.13284 2.04372 D20 -2.01645 0.00004 0.00000 -0.14252 -0.14355 -2.16000 D21 0.01192 -0.00003 0.00000 -0.13462 -0.13534 -0.12342 D22 0.72546 0.00019 0.00000 -0.07876 -0.08083 0.64463 D23 -1.47377 0.00009 0.00000 -0.06974 -0.07014 -1.54391 D24 2.74899 0.00011 0.00000 -0.07008 -0.07163 2.67736 D25 -2.71064 -0.00008 0.00000 -0.01523 -0.01591 -2.72654 D26 0.59960 -0.00003 0.00000 -0.00279 -0.00355 0.59605 D27 0.02160 -0.00009 0.00000 -0.03012 -0.03039 -0.00879 D28 -2.95135 -0.00004 0.00000 -0.01768 -0.01804 -2.96939 D29 1.76945 0.00006 0.00000 0.00523 0.00562 1.77507 D30 -1.20350 0.00011 0.00000 0.01767 0.01798 -1.18552 D31 1.33653 0.00011 0.00000 0.01491 0.01565 1.35218 D32 -1.63642 0.00016 0.00000 0.02735 0.02800 -1.60842 D33 -1.05154 0.00018 0.00000 0.03891 0.03862 -1.01292 D34 0.88646 0.00005 0.00000 0.03381 0.03254 0.91900 D35 1.05413 0.00033 0.00000 0.04984 0.04957 1.10370 D36 2.99212 0.00021 0.00000 0.04474 0.04348 3.03561 D37 -3.11230 0.00016 0.00000 0.04515 0.04525 -3.06705 D38 -1.17430 0.00003 0.00000 0.04005 0.03917 -1.13514 D39 0.56186 0.00034 0.00000 0.09498 0.09436 0.65622 D40 -1.54597 0.00020 0.00000 0.10223 0.10192 -1.44405 D41 2.72475 0.00024 0.00000 0.09684 0.09624 2.82098 D42 -2.95960 0.00016 0.00000 0.07997 0.07986 -2.87974 D43 1.21575 0.00002 0.00000 0.08722 0.08743 1.30318 D44 -0.79672 0.00006 0.00000 0.08183 0.08174 -0.71497 D45 -1.15660 0.00009 0.00000 0.06788 0.06761 -1.08899 D46 3.01875 -0.00005 0.00000 0.07513 0.07518 3.09393 D47 1.00628 -0.00001 0.00000 0.06975 0.06949 1.07577 D48 -0.59319 -0.00003 0.00000 -0.01517 -0.01446 -0.60765 D49 2.71232 0.00012 0.00000 -0.03345 -0.03280 2.67951 D50 2.94598 0.00005 0.00000 -0.00016 -0.00012 2.94586 D51 -0.03170 0.00020 0.00000 -0.01845 -0.01846 -0.05017 D52 1.19279 -0.00012 0.00000 0.01405 0.01362 1.20640 D53 -1.78489 0.00003 0.00000 -0.00423 -0.00473 -1.78962 D54 1.09086 -0.00035 0.00000 0.03815 0.03767 1.12854 D55 -0.85422 -0.00026 0.00000 0.03412 0.03388 -0.82033 D56 -2.96273 -0.00013 0.00000 0.03722 0.03699 -2.92574 D57 -1.01720 -0.00050 0.00000 0.04167 0.04142 -0.97578 D58 -2.96229 -0.00042 0.00000 0.03763 0.03763 -2.92465 D59 1.21239 -0.00028 0.00000 0.04074 0.04074 1.25313 D60 -3.13356 -0.00025 0.00000 0.04146 0.04115 -3.09241 D61 1.20454 -0.00016 0.00000 0.03742 0.03737 1.24191 D62 -0.90397 -0.00003 0.00000 0.04052 0.04047 -0.86350 D63 -0.04856 -0.00002 0.00000 0.10211 0.10339 0.05483 D64 -2.40225 -0.00001 0.00000 0.09395 0.09043 -2.31183 D65 1.85227 0.00013 0.00000 0.09834 0.10306 1.95532 D66 -0.00159 0.00006 0.00000 -0.02804 -0.02749 -0.02908 D67 2.97564 0.00002 0.00000 -0.00586 -0.00568 2.96997 D68 -2.97474 0.00006 0.00000 -0.01827 -0.01798 -2.99272 D69 0.00249 0.00002 0.00000 0.00391 0.00383 0.00632 D70 -0.02040 0.00001 0.00000 -0.05564 -0.05540 -0.07580 D71 -1.85687 -0.00011 0.00000 -0.04736 -0.04642 -1.90329 D72 1.78922 -0.00009 0.00000 -0.07110 -0.07064 1.71858 D73 1.83944 0.00004 0.00000 -0.04487 -0.04537 1.79407 D74 0.00297 -0.00008 0.00000 -0.03659 -0.03638 -0.03342 D75 -2.63412 -0.00006 0.00000 -0.06033 -0.06060 -2.69473 D76 -1.79893 -0.00007 0.00000 -0.07280 -0.07299 -1.87192 D77 2.64778 -0.00019 0.00000 -0.06452 -0.06401 2.58377 D78 0.01069 -0.00017 0.00000 -0.08826 -0.08823 -0.07754 D79 -1.20818 0.00003 0.00000 -0.01545 -0.01618 -1.22436 D80 1.93965 0.00001 0.00000 -0.00039 -0.00179 1.93786 D81 3.12373 0.00006 0.00000 -0.02362 -0.02319 3.10054 D82 -0.01162 0.00004 0.00000 -0.00856 -0.00881 -0.02043 D83 0.44541 0.00005 0.00000 0.00261 0.00267 0.44808 D84 -2.68994 0.00003 0.00000 0.01767 0.01705 -2.67289 D85 -0.40118 -0.00002 0.00000 -0.05469 -0.05407 -0.45525 D86 1.20150 -0.00006 0.00000 0.11997 0.12003 1.32152 D87 -1.93736 -0.00010 0.00000 0.07971 0.08026 -1.85709 D88 1.54279 0.00017 0.00000 -0.06401 -0.06410 1.47869 D89 -3.13772 0.00012 0.00000 0.11066 0.11000 -3.02772 D90 0.00661 0.00009 0.00000 0.07040 0.07024 0.07685 D91 -2.07003 0.00020 0.00000 -0.04611 -0.04560 -2.11563 D92 -0.46736 0.00016 0.00000 0.12855 0.12850 -0.33886 D93 2.67697 0.00012 0.00000 0.08829 0.08874 2.76571 D94 -1.62044 0.00007 0.00000 -0.01852 -0.01649 -1.63693 D95 -0.01389 -0.00006 0.00000 -0.07558 -0.07571 -0.08960 D96 3.12987 -0.00009 0.00000 -0.10739 -0.10715 3.02272 D97 0.01576 0.00002 0.00000 0.05274 0.05295 0.06870 D98 -3.12092 0.00000 0.00000 0.06463 0.06431 -3.05661 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.238924 0.001800 NO RMS Displacement 0.055004 0.001200 NO Predicted change in Energy=-2.206894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.654713 0.911123 -0.190719 2 6 0 0.405491 0.253301 -0.663657 3 6 0 0.201626 2.947047 -0.453731 4 6 0 1.513757 2.413080 0.004377 5 1 0 1.951209 0.432618 0.783481 6 1 0 2.493346 0.700802 -0.910826 7 1 0 1.602223 2.652289 1.101335 8 1 0 2.355807 2.950311 -0.510581 9 6 0 -0.841688 0.790797 -0.339851 10 1 0 -1.746238 0.167588 -0.325428 11 6 0 -0.956907 2.185210 -0.248108 12 1 0 -1.948138 2.648516 -0.156344 13 1 0 0.138118 4.040574 -0.576278 14 1 0 0.500611 -0.818383 -0.903929 15 6 0 0.301334 2.469822 -2.560272 16 6 0 0.325942 1.063181 -2.679571 17 6 0 1.697779 0.689745 -3.119335 18 6 0 1.670397 2.956118 -2.881014 19 1 0 -0.564817 3.110701 -2.741768 20 1 0 -0.531379 0.425019 -2.901933 21 8 0 2.236956 -0.348769 -3.466128 22 8 0 2.195385 4.054598 -2.967686 23 8 0 2.497419 1.850307 -3.158819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488945 0.000000 3 C 2.515079 2.709593 0.000000 4 C 1.521120 2.517770 1.488848 0.000000 5 H 1.125141 2.124996 3.303647 2.172693 0.000000 6 H 1.125208 2.149532 3.241378 2.174646 1.799031 7 H 2.168829 3.209752 2.113476 1.126217 2.269309 8 H 2.179939 3.331821 2.154933 1.123765 2.859558 9 C 2.503745 1.396140 2.398101 2.880696 3.031573 10 H 3.483886 2.179835 3.396473 3.972224 3.869242 11 C 2.906398 2.400225 1.401740 2.493963 3.548646 12 H 4.000032 3.396173 2.190673 3.473611 4.582399 13 H 3.498882 3.797704 1.102203 2.208682 4.260702 14 H 2.198138 1.102400 3.804016 3.506257 2.552762 15 C 3.142604 2.919069 2.162222 2.837361 4.248879 16 C 2.825444 2.173969 2.918693 3.230589 3.877090 17 C 2.937286 2.809065 3.799912 3.572300 3.919479 18 C 3.379340 3.717779 2.837089 2.940223 4.458187 19 H 4.033895 3.663984 2.418540 3.514038 5.092141 20 H 3.516529 2.432507 3.590490 4.072052 4.443599 21 O 3.557335 3.401557 4.907087 4.493910 4.330288 22 O 4.229102 4.791881 3.394365 3.462999 5.220116 23 O 3.225187 3.626627 3.713624 3.360076 4.224916 6 7 8 9 10 6 H 0.000000 7 H 2.941292 0.000000 8 H 2.288974 1.804157 0.000000 9 C 3.384755 3.393357 3.862204 0.000000 10 H 4.312897 4.406992 4.960302 1.098548 0.000000 11 C 3.814041 2.930581 3.410036 1.402169 2.167906 12 H 4.908117 3.766541 4.329031 2.170029 2.494866 13 H 4.100377 2.623989 2.472070 3.402494 4.314364 14 H 2.505786 4.156946 4.218949 2.170118 2.520939 15 C 3.264203 3.890113 2.941592 3.009302 3.806227 16 C 2.820889 4.295277 3.519392 2.629039 3.261596 17 C 2.347458 4.655617 3.514080 3.766250 4.465402 18 C 3.105694 3.994505 2.467544 4.178121 5.097088 19 H 4.302595 4.435724 3.678854 3.350794 3.987025 20 H 3.631738 5.053627 4.520122 2.606597 2.860162 21 O 2.774329 5.501905 4.430949 4.533240 5.098671 22 O 3.945554 4.344565 2.698620 5.175106 6.134066 23 O 2.524846 4.426450 2.871101 4.496529 5.372920 11 12 13 14 15 11 C 0.000000 12 H 1.098004 0.000000 13 H 2.179255 2.542958 0.000000 14 H 3.402357 4.309831 4.883464 0.000000 15 C 2.647693 3.297109 2.535771 3.687205 0.000000 16 C 2.969286 3.748520 3.650203 2.593009 1.411905 17 C 4.186612 5.090070 4.486395 2.935248 2.330512 18 C 3.798581 4.540071 2.972496 4.418611 1.487848 19 H 2.688607 2.968436 2.459295 4.466597 1.092650 20 H 3.212807 3.806495 4.350763 2.569644 2.234136 21 O 5.193983 6.119918 5.658859 3.130542 3.537183 22 O 4.563733 5.200913 3.154580 5.556734 2.502984 23 O 4.529543 5.423557 4.127116 4.024137 2.358993 16 17 18 19 20 16 C 0.000000 17 C 1.488215 0.000000 18 C 2.330525 2.279034 0.000000 19 H 2.233754 3.335105 2.244876 0.000000 20 H 1.091649 2.255325 3.354805 2.690662 0.000000 21 O 2.502848 1.220445 3.403766 4.510273 2.929290 22 O 3.539265 3.404827 1.220567 2.925867 4.540199 23 O 2.358931 1.409925 1.408530 3.337636 3.357239 21 22 23 21 O 0.000000 22 O 4.431683 0.000000 23 O 2.235669 2.233081 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884055 0.662896 1.482468 2 6 0 1.285625 1.386876 0.244910 3 6 0 1.451765 -1.308911 0.028059 4 6 0 1.055406 -0.845479 1.386293 5 1 0 1.506532 1.057576 2.332581 6 1 0 -0.184502 0.906175 1.737607 7 1 0 1.867718 -1.170231 2.095553 8 1 0 0.114330 -1.363114 1.716864 9 6 0 2.267543 0.858346 -0.595150 10 1 0 2.850174 1.501635 -1.268595 11 6 0 2.345833 -0.535577 -0.725249 12 1 0 2.992290 -0.978951 -1.494096 13 1 0 1.341680 -2.387841 -0.168520 14 1 0 1.085892 2.471024 0.248878 15 6 0 -0.269012 -0.674395 -1.117157 16 6 0 -0.314415 0.736155 -1.075155 17 6 0 -1.471271 1.106847 -0.215472 18 6 0 -1.368638 -1.169672 -0.245827 19 1 0 0.075963 -1.277034 -1.960782 20 1 0 0.051413 1.411279 -1.851089 21 8 0 -2.023931 2.154694 0.077907 22 8 0 -1.803213 -2.271397 0.049351 23 8 0 -2.035711 -0.067425 0.323401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219896 0.8787433 0.6747780 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5738411334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999593 -0.019669 0.000051 -0.020643 Ang= -3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495354561853E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 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 0.000911922 0.000511252 -0.000876358 2 6 -0.002818145 -0.000205608 0.001432973 3 6 -0.007455700 -0.002583204 -0.001563234 4 6 -0.000418877 0.000014416 0.000398708 5 1 -0.000569228 0.000166722 0.000410102 6 1 0.000608275 -0.000509230 0.001317493 7 1 0.000482971 0.000309372 0.000070235 8 1 -0.000157999 -0.000206560 -0.000264967 9 6 0.001315060 0.007789341 -0.000666472 10 1 0.000361026 -0.001250468 0.000061286 11 6 0.007881528 -0.004603194 0.000085740 12 1 0.000581100 0.001496656 -0.000801104 13 1 -0.000220524 -0.000123348 0.001064344 14 1 -0.000401997 0.000126497 -0.001643592 15 6 -0.000990943 -0.000785984 0.001648679 16 6 0.001173541 0.000199053 0.001424921 17 6 -0.001810839 -0.000237206 -0.001365843 18 6 -0.000166769 0.000527972 -0.000219270 19 1 -0.000373784 0.000042533 0.000581744 20 1 0.000251718 -0.000347404 -0.001252677 21 8 0.000559377 0.000030741 0.001718327 22 8 0.000248330 0.000035488 0.000954869 23 8 0.001009958 -0.000397836 -0.002515905 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881528 RMS 0.001951413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007114679 RMS 0.000835360 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10287 0.00070 0.00324 0.00488 0.00693 Eigenvalues --- 0.01038 0.01438 0.01500 0.01628 0.01911 Eigenvalues --- 0.02024 0.02132 0.02319 0.02814 0.02929 Eigenvalues --- 0.03070 0.03116 0.03374 0.03501 0.03598 Eigenvalues --- 0.03860 0.03915 0.04140 0.04252 0.04331 Eigenvalues --- 0.04738 0.05272 0.05394 0.06708 0.07132 Eigenvalues --- 0.07752 0.08206 0.08880 0.09677 0.10293 Eigenvalues --- 0.11049 0.11233 0.14335 0.15110 0.22089 Eigenvalues --- 0.25883 0.26421 0.28660 0.30162 0.30736 Eigenvalues --- 0.31561 0.31777 0.32204 0.32261 0.32782 Eigenvalues --- 0.32849 0.34104 0.34703 0.36529 0.37228 Eigenvalues --- 0.37250 0.38829 0.46848 0.49193 0.49508 Eigenvalues --- 0.70286 1.18901 1.19911 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.53962 0.48241 0.22596 -0.21664 0.18037 D91 D75 R5 R19 D72 1 0.16915 -0.16239 -0.16010 -0.14814 -0.14460 RFO step: Lambda0=5.229251465D-07 Lambda=-1.41256811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02609630 RMS(Int)= 0.00065028 Iteration 2 RMS(Cart)= 0.00072771 RMS(Int)= 0.00024025 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00024025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81370 -0.00005 0.00000 0.00244 0.00226 2.81596 R2 2.87450 -0.00057 0.00000 0.00267 0.00267 2.87717 R3 2.12621 0.00013 0.00000 0.00133 0.00133 2.12753 R4 2.12634 -0.00002 0.00000 -0.00251 -0.00234 2.12399 R5 2.63832 -0.00198 0.00000 -0.00142 -0.00135 2.63697 R6 2.08323 0.00020 0.00000 -0.00031 -0.00031 2.08293 R7 4.10821 -0.00087 0.00000 -0.00280 -0.00295 4.10526 R8 4.59677 -0.00009 0.00000 0.00123 0.00126 4.59803 R9 2.81352 -0.00006 0.00000 0.00147 0.00149 2.81500 R10 2.64891 -0.00711 0.00000 -0.01613 -0.01608 2.63283 R11 2.08286 -0.00023 0.00000 0.00017 0.00017 2.08303 R12 4.08601 -0.00126 0.00000 -0.00041 -0.00050 4.08551 R13 2.12824 0.00017 0.00000 0.00024 0.00024 2.12848 R14 2.12361 -0.00010 0.00000 0.00003 0.00003 2.12364 R15 4.43605 0.00110 0.00000 0.07358 0.07373 4.50979 R16 2.07596 0.00041 0.00000 0.00189 0.00189 2.07784 R17 2.64972 -0.00490 0.00000 -0.01012 -0.01000 2.63972 R18 2.07493 0.00004 0.00000 0.00325 0.00325 2.07818 R19 2.66811 -0.00119 0.00000 -0.00281 -0.00291 2.66520 R20 2.81163 0.00071 0.00000 0.00309 0.00313 2.81476 R21 2.06481 0.00022 0.00000 0.00048 0.00048 2.06529 R22 2.81232 -0.00048 0.00000 -0.00168 -0.00183 2.81049 R23 2.06292 -0.00006 0.00000 0.00107 0.00120 2.06412 R24 2.30631 -0.00027 0.00000 0.00008 0.00008 2.30639 R25 2.66437 0.00060 0.00000 0.00015 0.00012 2.66449 R26 2.30654 0.00007 0.00000 -0.00008 -0.00008 2.30646 R27 2.66174 0.00129 0.00000 0.00208 0.00208 2.66382 A1 1.98147 -0.00072 0.00000 -0.00034 -0.00067 1.98080 A2 1.88412 0.00024 0.00000 -0.00726 -0.00705 1.87707 A3 1.91714 -0.00003 0.00000 0.00862 0.00847 1.92561 A4 1.91059 -0.00015 0.00000 -0.00307 -0.00311 1.90748 A5 1.91316 0.00071 0.00000 0.00114 0.00142 1.91457 A6 1.85274 -0.00001 0.00000 0.00081 0.00080 1.85354 A7 2.10102 -0.00095 0.00000 -0.00715 -0.00712 2.09389 A8 2.01123 0.00024 0.00000 0.01008 0.01001 2.02124 A9 1.73215 0.00053 0.00000 0.00425 0.00412 1.73627 A10 2.19471 0.00049 0.00000 0.00290 0.00260 2.19731 A11 2.09658 0.00086 0.00000 0.00414 0.00408 2.10066 A12 1.60977 -0.00041 0.00000 0.00415 0.00413 1.61389 A13 1.41231 0.00026 0.00000 0.01695 0.01703 1.42935 A14 1.73473 -0.00050 0.00000 -0.02660 -0.02648 1.70825 A15 1.47194 -0.00077 0.00000 -0.03620 -0.03609 1.43586 A16 2.08098 -0.00023 0.00000 0.00131 0.00123 2.08221 A17 2.02730 -0.00023 0.00000 -0.00271 -0.00265 2.02465 A18 1.75176 0.00033 0.00000 -0.00729 -0.00748 1.74427 A19 2.10354 0.00032 0.00000 -0.00045 -0.00043 2.10312 A20 1.63191 -0.00011 0.00000 -0.00453 -0.00446 1.62744 A21 1.68435 0.00017 0.00000 0.01661 0.01668 1.70103 A22 1.97831 -0.00042 0.00000 0.00224 0.00203 1.98034 A23 1.90432 0.00003 0.00000 0.00018 0.00018 1.90450 A24 1.92179 0.00019 0.00000 -0.00165 -0.00154 1.92025 A25 1.86790 0.00011 0.00000 0.00170 0.00180 1.86970 A26 1.92615 0.00022 0.00000 0.00016 0.00018 1.92633 A27 1.86078 -0.00012 0.00000 -0.00284 -0.00288 1.85791 A28 1.92878 -0.00050 0.00000 -0.03061 -0.03082 1.89795 A29 2.11787 -0.00147 0.00000 -0.01495 -0.01495 2.10292 A30 2.06172 0.00047 0.00000 -0.00001 -0.00005 2.06167 A31 2.08937 0.00102 0.00000 0.01604 0.01606 2.10543 A32 2.05214 0.00191 0.00000 0.00931 0.00918 2.06133 A33 2.12828 -0.00267 0.00000 -0.02312 -0.02314 2.10514 A34 2.09355 0.00072 0.00000 0.01078 0.01068 2.10423 A35 1.87865 0.00011 0.00000 0.00539 0.00519 1.88383 A36 1.75210 0.00020 0.00000 0.00107 0.00112 1.75323 A37 1.56662 -0.00028 0.00000 -0.00614 -0.00602 1.56060 A38 1.86646 -0.00010 0.00000 -0.00179 -0.00197 1.86449 A39 2.19460 -0.00017 0.00000 0.00311 0.00322 2.19783 A40 2.09660 0.00029 0.00000 -0.00122 -0.00113 2.09547 A41 1.86861 -0.00055 0.00000 -0.00209 -0.00217 1.86644 A42 1.71813 -0.00005 0.00000 0.01066 0.01068 1.72881 A43 1.86610 0.00076 0.00000 0.00376 0.00343 1.86952 A44 2.19682 -0.00009 0.00000 0.00444 0.00460 2.20142 A45 2.11420 -0.00063 0.00000 -0.01361 -0.01346 2.10074 A46 1.60402 0.00015 0.00000 0.00095 0.00053 1.60455 A47 1.69272 -0.00047 0.00000 -0.07829 -0.07825 1.61446 A48 1.40023 0.00018 0.00000 0.07442 0.07453 1.47476 A49 2.35284 0.00014 0.00000 0.00229 0.00158 2.35442 A50 1.90131 0.00008 0.00000 0.00249 0.00175 1.90306 A51 2.02853 -0.00021 0.00000 -0.00390 -0.00284 2.02569 A52 2.35356 0.00003 0.00000 -0.00095 -0.00075 2.35280 A53 1.90307 -0.00012 0.00000 0.00202 0.00148 1.90455 A54 2.02640 0.00010 0.00000 -0.00076 -0.00057 2.02583 A55 1.88357 -0.00056 0.00000 0.00013 -0.00070 1.88287 D1 -0.49887 0.00065 0.00000 -0.02916 -0.02905 -0.52792 D2 3.04688 0.00003 0.00000 -0.04860 -0.04866 2.99822 D3 1.21357 0.00025 0.00000 -0.02339 -0.02344 1.19014 D4 1.26979 0.00058 0.00000 -0.00871 -0.00869 1.26111 D5 1.62253 0.00016 0.00000 -0.03842 -0.03837 1.58417 D6 -1.11490 -0.00046 0.00000 -0.05787 -0.05797 -1.17287 D7 -2.94821 -0.00024 0.00000 -0.03266 -0.03275 -2.98096 D8 -2.89199 0.00009 0.00000 -0.01798 -0.01800 -2.90999 D9 -2.64774 0.00026 0.00000 -0.03691 -0.03687 -2.68461 D10 0.89801 -0.00036 0.00000 -0.05635 -0.05648 0.84154 D11 -0.93530 -0.00014 0.00000 -0.03114 -0.03125 -0.96655 D12 -0.87908 0.00018 0.00000 -0.01646 -0.01650 -0.89558 D13 -0.10734 0.00019 0.00000 0.04318 0.04322 -0.06412 D14 1.97213 0.00009 0.00000 0.04687 0.04692 2.01905 D15 -2.27448 0.00007 0.00000 0.04260 0.04268 -2.23180 D16 -2.21389 0.00048 0.00000 0.05490 0.05487 -2.15902 D17 -0.13442 0.00038 0.00000 0.05860 0.05857 -0.07585 D18 1.90216 0.00036 0.00000 0.05432 0.05432 1.95648 D19 2.04372 0.00018 0.00000 0.05502 0.05487 2.09859 D20 -2.16000 0.00008 0.00000 0.05872 0.05857 -2.10143 D21 -0.12342 0.00006 0.00000 0.05444 0.05433 -0.06909 D22 0.64463 -0.00022 0.00000 0.03538 0.03488 0.67952 D23 -1.54391 0.00022 0.00000 0.02904 0.02881 -1.51510 D24 2.67736 0.00004 0.00000 0.03162 0.03130 2.70866 D25 -2.72654 0.00015 0.00000 0.01004 0.00984 -2.71670 D26 0.59605 -0.00006 0.00000 0.00151 0.00141 0.59745 D27 -0.00879 0.00063 0.00000 0.03161 0.03153 0.02274 D28 -2.96939 0.00041 0.00000 0.02308 0.02310 -2.94629 D29 1.77507 -0.00006 0.00000 0.00372 0.00373 1.77880 D30 -1.18552 -0.00028 0.00000 -0.00481 -0.00470 -1.19023 D31 1.35218 -0.00037 0.00000 -0.00207 -0.00192 1.35025 D32 -1.60842 -0.00058 0.00000 -0.01060 -0.01036 -1.61878 D33 -1.01292 -0.00064 0.00000 -0.02145 -0.02139 -1.03431 D34 0.91900 0.00001 0.00000 -0.01386 -0.01417 0.90482 D35 1.10370 -0.00162 0.00000 -0.02726 -0.02718 1.07651 D36 3.03561 -0.00097 0.00000 -0.01967 -0.01996 3.01564 D37 -3.06705 -0.00091 0.00000 -0.02599 -0.02587 -3.09292 D38 -1.13514 -0.00025 0.00000 -0.01840 -0.01865 -1.15379 D39 0.65622 -0.00022 0.00000 -0.03383 -0.03393 0.62229 D40 -1.44405 -0.00007 0.00000 -0.03657 -0.03662 -1.48067 D41 2.82098 -0.00011 0.00000 -0.03423 -0.03431 2.78667 D42 -2.87974 -0.00052 0.00000 -0.03885 -0.03889 -2.91863 D43 1.30318 -0.00038 0.00000 -0.04159 -0.04158 1.26160 D44 -0.71497 -0.00041 0.00000 -0.03925 -0.03927 -0.75425 D45 -1.08899 -0.00022 0.00000 -0.02448 -0.02452 -1.11351 D46 3.09393 -0.00007 0.00000 -0.02722 -0.02722 3.06671 D47 1.07577 -0.00011 0.00000 -0.02488 -0.02491 1.05087 D48 -0.60765 -0.00029 0.00000 0.00305 0.00313 -0.60451 D49 2.67951 -0.00009 0.00000 0.02581 0.02575 2.70527 D50 2.94586 0.00016 0.00000 0.00879 0.00881 2.95467 D51 -0.05017 0.00036 0.00000 0.03154 0.03142 -0.01874 D52 1.20640 -0.00003 0.00000 -0.00785 -0.00796 1.19844 D53 -1.78962 0.00018 0.00000 0.01491 0.01465 -1.77497 D54 1.12854 0.00044 0.00000 -0.01846 -0.01857 1.10996 D55 -0.82033 0.00042 0.00000 -0.01868 -0.01856 -0.83890 D56 -2.92574 0.00016 0.00000 -0.01626 -0.01626 -2.94201 D57 -0.97578 0.00064 0.00000 -0.01737 -0.01745 -0.99323 D58 -2.92465 0.00063 0.00000 -0.01760 -0.01744 -2.94209 D59 1.25313 0.00037 0.00000 -0.01517 -0.01514 1.23798 D60 -3.09241 0.00031 0.00000 -0.01848 -0.01861 -3.11102 D61 1.24191 0.00030 0.00000 -0.01870 -0.01860 1.22330 D62 -0.86350 0.00004 0.00000 -0.01628 -0.01630 -0.87981 D63 0.05483 -0.00007 0.00000 -0.04402 -0.04345 0.01138 D64 -2.31183 -0.00016 0.00000 -0.03304 -0.03483 -2.34665 D65 1.95532 -0.00002 0.00000 -0.04343 -0.04253 1.91279 D66 -0.02908 0.00010 0.00000 0.01164 0.01176 -0.01732 D67 2.96997 -0.00040 0.00000 -0.01359 -0.01379 2.95618 D68 -2.99272 0.00016 0.00000 0.00654 0.00663 -2.98609 D69 0.00632 -0.00034 0.00000 -0.01869 -0.01891 -0.01259 D70 -0.07580 0.00006 0.00000 0.02625 0.02625 -0.04955 D71 -1.90329 0.00003 0.00000 0.01366 0.01380 -1.88949 D72 1.71858 0.00008 0.00000 0.02902 0.02910 1.74769 D73 1.79407 0.00030 0.00000 0.02894 0.02883 1.82291 D74 -0.03342 0.00027 0.00000 0.01635 0.01638 -0.01704 D75 -2.69473 0.00031 0.00000 0.03171 0.03169 -2.66304 D76 -1.87192 0.00043 0.00000 0.02849 0.02843 -1.84349 D77 2.58377 0.00040 0.00000 0.01591 0.01598 2.59975 D78 -0.07754 0.00045 0.00000 0.03126 0.03128 -0.04625 D79 -1.22436 0.00047 0.00000 0.05177 0.05160 -1.17276 D80 1.93786 0.00028 0.00000 0.03190 0.03164 1.96950 D81 3.10054 0.00030 0.00000 0.04602 0.04611 -3.13654 D82 -0.02043 0.00011 0.00000 0.02615 0.02615 0.00572 D83 0.44808 0.00033 0.00000 0.04486 0.04489 0.49297 D84 -2.67289 0.00014 0.00000 0.02499 0.02494 -2.64795 D85 -0.45525 0.00010 0.00000 0.02246 0.02249 -0.43276 D86 1.32152 -0.00039 0.00000 -0.08798 -0.08804 1.23349 D87 -1.85709 -0.00014 0.00000 -0.05651 -0.05650 -1.91359 D88 1.47869 -0.00031 0.00000 0.02530 0.02523 1.50392 D89 -3.02772 -0.00080 0.00000 -0.08513 -0.08530 -3.11302 D90 0.07685 -0.00054 0.00000 -0.05366 -0.05376 0.02309 D91 -2.11563 -0.00020 0.00000 0.01653 0.01663 -2.09900 D92 -0.33886 -0.00069 0.00000 -0.09391 -0.09390 -0.43275 D93 2.76571 -0.00044 0.00000 -0.06244 -0.06236 2.70335 D94 -1.63693 0.00046 0.00000 0.04382 0.04410 -1.59283 D95 -0.08960 0.00067 0.00000 0.07023 0.07019 -0.01941 D96 3.02272 0.00088 0.00000 0.09524 0.09514 3.11786 D97 0.06870 -0.00049 0.00000 -0.05998 -0.05995 0.00875 D98 -3.05661 -0.00065 0.00000 -0.07565 -0.07570 -3.13231 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.130676 0.001800 NO RMS Displacement 0.026104 0.001200 NO Predicted change in Energy=-8.239680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646123 0.895716 -0.178785 2 6 0 0.395365 0.248778 -0.666228 3 6 0 0.206759 2.944640 -0.449847 4 6 0 1.523724 2.404043 -0.011246 5 1 0 1.904144 0.430977 0.813669 6 1 0 2.502124 0.659314 -0.867756 7 1 0 1.643368 2.665181 1.077853 8 1 0 2.359770 2.920799 -0.556112 9 6 0 -0.845693 0.798300 -0.342161 10 1 0 -1.748150 0.170247 -0.331068 11 6 0 -0.944446 2.188046 -0.241546 12 1 0 -1.927498 2.674480 -0.161654 13 1 0 0.144816 4.040160 -0.554947 14 1 0 0.479665 -0.816771 -0.935347 15 6 0 0.289172 2.464715 -2.556252 16 6 0 0.334112 1.060541 -2.680339 17 6 0 1.709833 0.703653 -3.118439 18 6 0 1.648087 2.971312 -2.895859 19 1 0 -0.587673 3.095454 -2.722828 20 1 0 -0.508348 0.407829 -2.919746 21 8 0 2.282330 -0.337625 -3.396977 22 8 0 2.166199 4.075157 -2.948452 23 8 0 2.479161 1.880649 -3.222716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490143 0.000000 3 C 2.518598 2.711100 0.000000 4 C 1.522531 2.519397 1.489635 0.000000 5 H 1.125842 2.121251 3.285740 2.172140 0.000000 6 H 1.123968 2.155826 3.265894 2.175995 1.799140 7 H 2.170289 3.230842 2.115612 1.126342 2.264832 8 H 2.180052 3.318239 2.155764 1.123783 2.878039 9 C 2.499065 1.395427 2.392911 2.881328 3.005407 10 H 3.474275 2.170980 3.396032 3.974581 3.836359 11 C 2.895705 2.395038 1.393232 2.488284 3.509307 12 H 3.991875 3.396221 2.170505 3.465067 4.545992 13 H 3.504704 3.801281 1.102292 2.207686 4.241998 14 H 2.205816 1.102237 3.802420 3.509653 2.577804 15 C 3.155222 2.914420 2.161958 2.829285 4.254479 16 C 2.829544 2.172408 2.922523 3.216245 3.881938 17 C 2.946611 2.819234 3.795081 3.546916 3.946338 18 C 3.419151 3.735339 2.839210 2.942490 4.503272 19 H 4.037431 3.646852 2.412532 3.505528 5.080886 20 H 3.520320 2.433174 3.612089 4.071064 4.445115 21 O 3.504661 3.370682 4.875123 4.422148 4.296896 22 O 4.248574 4.794328 3.370535 3.439851 5.244261 23 O 3.305989 3.679789 3.739611 3.391215 4.327193 6 7 8 9 10 6 H 0.000000 7 H 2.923416 0.000000 8 H 2.287291 1.802336 0.000000 9 C 3.391672 3.420104 3.850424 0.000000 10 H 4.311849 4.439837 4.948857 1.099547 0.000000 11 C 3.822042 2.943680 3.399076 1.396879 2.173814 12 H 4.917420 3.779888 4.312416 2.173232 2.516357 13 H 4.133385 2.608115 2.481731 3.396475 4.313892 14 H 2.504742 4.187024 4.200957 2.171842 2.510481 15 C 3.317778 3.883395 2.914780 2.994505 3.790344 16 C 2.854245 4.291041 3.475081 2.632069 3.263053 17 C 2.386476 4.632590 3.450170 3.774571 4.473433 18 C 3.191851 3.985489 2.446110 4.178791 5.094952 19 H 4.350048 4.428077 3.662319 3.318293 3.952728 20 H 3.651965 5.070141 4.486411 2.628729 2.880070 21 O 2.727482 5.426714 4.323636 4.517383 5.089449 22 O 4.013742 4.297967 2.663326 5.157716 6.117283 23 O 2.652928 4.450724 2.864776 4.530312 5.399746 11 12 13 14 15 11 C 0.000000 12 H 1.099724 0.000000 13 H 2.171414 2.512816 0.000000 14 H 3.396819 4.310669 4.883299 0.000000 15 C 2.637466 3.269821 2.551095 3.664939 0.000000 16 C 2.975516 3.750128 3.664868 2.567194 1.410363 17 C 4.186304 5.084970 4.489215 2.931023 2.331453 18 C 3.792112 4.510964 2.980290 4.422487 1.489504 19 H 2.665978 2.920952 2.475625 4.431682 1.092903 20 H 3.245322 3.841714 4.383233 2.532520 2.235833 21 O 5.171832 6.104322 5.640133 3.088496 3.540142 22 O 4.534825 5.146503 3.133063 5.552292 2.504111 23 O 4.550050 5.423920 4.150861 4.062773 2.362490 16 17 18 19 20 16 C 0.000000 17 C 1.487249 0.000000 18 C 2.328954 2.279393 0.000000 19 H 2.234360 3.340024 2.245880 0.000000 20 H 1.092286 2.246624 3.349960 2.695997 0.000000 21 O 2.502796 1.220489 3.406236 4.525199 2.927684 22 O 3.537844 3.406495 1.220524 2.931644 4.539089 23 O 2.359658 1.409986 1.409633 3.336332 3.344578 21 22 23 21 O 0.000000 22 O 4.437037 0.000000 23 O 2.233797 2.233613 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.909034 0.700682 1.468500 2 6 0 1.309375 1.381951 0.205121 3 6 0 1.431098 -1.322656 0.062481 4 6 0 1.024341 -0.816062 1.402976 5 1 0 1.574568 1.089176 2.289266 6 1 0 -0.139625 0.988974 1.752232 7 1 0 1.805800 -1.158750 2.138185 8 1 0 0.056813 -1.289679 1.723075 9 6 0 2.278673 0.808823 -0.619016 10 1 0 2.866849 1.433749 -1.306416 11 6 0 2.333613 -0.584606 -0.700305 12 1 0 2.957202 -1.076222 -1.461122 13 1 0 1.317712 -2.407124 -0.099133 14 1 0 1.108911 2.464847 0.159533 15 6 0 -0.269998 -0.684766 -1.109454 16 6 0 -0.310524 0.724796 -1.084618 17 6 0 -1.463283 1.114539 -0.229542 18 6 0 -1.386624 -1.163492 -0.247717 19 1 0 0.084452 -1.301577 -1.939121 20 1 0 0.043284 1.393287 -1.872672 21 8 0 -1.965462 2.174209 0.108852 22 8 0 -1.806416 -2.259918 0.085907 23 8 0 -2.079397 -0.050784 0.270944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215788 0.8806401 0.6750476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5944536457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007870 0.000073 0.006064 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502817463882E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9989 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 -0.000263481 0.000474304 0.000053693 2 6 -0.000109357 0.000654916 -0.000275490 3 6 0.001993651 0.000866779 -0.001010827 4 6 0.000296477 -0.000212281 0.000420774 5 1 -0.000271693 0.000151195 0.000107796 6 1 0.000154749 -0.000607997 0.000143451 7 1 0.000288093 0.000092532 -0.000069003 8 1 -0.000159110 -0.000014743 -0.000175757 9 6 0.000538632 0.000340380 -0.000403550 10 1 -0.000183683 0.000375138 0.000093115 11 6 -0.002195735 -0.001821435 0.000191498 12 1 -0.000066738 -0.000441931 0.000205455 13 1 0.000142815 -0.000005872 0.000136730 14 1 0.000048440 0.000005645 -0.000169149 15 6 0.000346047 0.000850348 -0.000266535 16 6 -0.000070572 -0.001024419 0.001014820 17 6 0.000347453 0.000254872 -0.000282556 18 6 0.000009497 -0.000030408 0.000099742 19 1 -0.000205603 -0.000139687 0.000267757 20 1 -0.000184599 0.000133393 -0.000239009 21 8 -0.000002025 -0.000149025 0.000139888 22 8 -0.000038707 0.000079337 -0.000155733 23 8 -0.000414549 0.000168958 0.000172889 ------------------------------------------------------------------- Cartesian Forces: Max 0.002195735 RMS 0.000546502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002304978 RMS 0.000236355 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 16 17 20 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 --- -0.10279 0.00065 0.00312 0.00600 0.00745 Eigenvalues --- 0.01040 0.01431 0.01504 0.01623 0.01913 Eigenvalues --- 0.02031 0.02139 0.02306 0.02816 0.02936 Eigenvalues --- 0.03073 0.03117 0.03375 0.03505 0.03595 Eigenvalues --- 0.03860 0.03912 0.04136 0.04249 0.04333 Eigenvalues --- 0.04732 0.05274 0.05383 0.06713 0.07129 Eigenvalues --- 0.07754 0.08306 0.08906 0.09681 0.10309 Eigenvalues --- 0.11059 0.11228 0.14332 0.15114 0.22129 Eigenvalues --- 0.25948 0.26490 0.28685 0.30197 0.30821 Eigenvalues --- 0.31573 0.31787 0.32211 0.32264 0.32791 Eigenvalues --- 0.32893 0.34143 0.34715 0.36563 0.37242 Eigenvalues --- 0.37253 0.38835 0.46934 0.49226 0.49658 Eigenvalues --- 0.70301 1.18906 1.19913 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 -0.54302 -0.48200 -0.22526 0.21432 -0.18043 D91 D75 R5 R19 D92 1 -0.16605 0.16229 0.16087 0.14790 -0.14684 RFO step: Lambda0=1.696075618D-05 Lambda=-4.46606586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05020891 RMS(Int)= 0.00170484 Iteration 2 RMS(Cart)= 0.00196382 RMS(Int)= 0.00063568 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00063567 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81596 0.00001 0.00000 -0.00211 -0.00271 2.81325 R2 2.87717 -0.00019 0.00000 -0.00272 -0.00251 2.87466 R3 2.12753 -0.00003 0.00000 0.00090 0.00090 2.12844 R4 2.12399 0.00014 0.00000 -0.00001 0.00071 2.12470 R5 2.63697 -0.00030 0.00000 -0.00343 -0.00325 2.63373 R6 2.08293 0.00004 0.00000 0.00014 0.00014 2.08307 R7 4.10526 -0.00034 0.00000 -0.00180 -0.00252 4.10274 R8 4.59803 -0.00014 0.00000 -0.02395 -0.02366 4.57437 R9 2.81500 0.00017 0.00000 0.00003 0.00041 2.81542 R10 2.63283 0.00230 0.00000 0.00812 0.00828 2.64110 R11 2.08303 -0.00003 0.00000 -0.00024 -0.00024 2.08279 R12 4.08551 -0.00036 0.00000 0.02785 0.02747 4.11297 R13 2.12848 -0.00001 0.00000 -0.00069 -0.00069 2.12779 R14 2.12364 -0.00004 0.00000 0.00065 0.00065 2.12429 R15 4.50979 0.00001 0.00000 0.08834 0.08877 4.59856 R16 2.07784 -0.00006 0.00000 -0.00055 -0.00055 2.07729 R17 2.63972 -0.00112 0.00000 0.00193 0.00229 2.64201 R18 2.07818 -0.00012 0.00000 -0.00170 -0.00170 2.07648 R19 2.66520 0.00046 0.00000 0.00016 -0.00011 2.66509 R20 2.81476 -0.00018 0.00000 -0.00436 -0.00480 2.80996 R21 2.06529 0.00004 0.00000 -0.00080 -0.00080 2.06448 R22 2.81049 0.00005 0.00000 0.00281 0.00291 2.81340 R23 2.06412 0.00012 0.00000 -0.00013 0.00028 2.06440 R24 2.30639 0.00009 0.00000 0.00016 0.00016 2.30655 R25 2.66449 0.00003 0.00000 -0.00109 -0.00103 2.66346 R26 2.30646 0.00006 0.00000 0.00006 0.00006 2.30652 R27 2.66382 -0.00009 0.00000 0.00004 -0.00054 2.66328 A1 1.98080 0.00020 0.00000 0.00278 0.00149 1.98229 A2 1.87707 -0.00007 0.00000 -0.00743 -0.00648 1.87059 A3 1.92561 -0.00007 0.00000 -0.00240 -0.00394 1.92167 A4 1.90748 -0.00007 0.00000 -0.00396 -0.00401 1.90348 A5 1.91457 -0.00006 0.00000 0.00754 0.00960 1.92417 A6 1.85354 0.00006 0.00000 0.00316 0.00301 1.85655 A7 2.09389 0.00018 0.00000 -0.00547 -0.00538 2.08851 A8 2.02124 -0.00007 0.00000 -0.00061 -0.00073 2.02051 A9 1.73627 0.00008 0.00000 0.01391 0.01294 1.74921 A10 2.19731 0.00013 0.00000 0.01397 0.01262 2.20993 A11 2.10066 -0.00013 0.00000 0.00388 0.00403 2.10469 A12 1.61389 0.00004 0.00000 0.00010 0.00027 1.61417 A13 1.42935 -0.00011 0.00000 0.01522 0.01581 1.44516 A14 1.70825 -0.00007 0.00000 -0.00821 -0.00770 1.70055 A15 1.43586 -0.00003 0.00000 -0.02230 -0.02190 1.41395 A16 2.08221 -0.00012 0.00000 0.01236 0.01213 2.09434 A17 2.02465 -0.00005 0.00000 -0.00521 -0.00495 2.01970 A18 1.74427 0.00023 0.00000 -0.00175 -0.00268 1.74159 A19 2.10312 0.00015 0.00000 -0.00130 -0.00129 2.10182 A20 1.62744 -0.00013 0.00000 -0.01343 -0.01313 1.61431 A21 1.70103 -0.00003 0.00000 0.00113 0.00139 1.70242 A22 1.98034 -0.00026 0.00000 0.00122 -0.00028 1.98006 A23 1.90450 0.00002 0.00000 0.00121 0.00145 1.90595 A24 1.92025 0.00016 0.00000 0.00052 0.00116 1.92141 A25 1.86970 0.00019 0.00000 0.00529 0.00605 1.87575 A26 1.92633 -0.00003 0.00000 -0.00418 -0.00402 1.92231 A27 1.85791 -0.00007 0.00000 -0.00425 -0.00447 1.85344 A28 1.89795 -0.00004 0.00000 -0.05260 -0.05462 1.84333 A29 2.10292 0.00029 0.00000 0.01326 0.01350 2.11642 A30 2.06167 0.00032 0.00000 0.00016 -0.00026 2.06141 A31 2.10543 -0.00059 0.00000 -0.01285 -0.01266 2.09277 A32 2.06133 -0.00036 0.00000 -0.00225 -0.00270 2.05862 A33 2.10514 0.00063 0.00000 0.01299 0.01318 2.11832 A34 2.10423 -0.00026 0.00000 -0.01081 -0.01057 2.09366 A35 1.88383 -0.00012 0.00000 -0.01543 -0.01648 1.86735 A36 1.75323 -0.00004 0.00000 -0.02113 -0.02145 1.73178 A37 1.56060 0.00009 0.00000 0.00578 0.00674 1.56734 A38 1.86449 0.00008 0.00000 0.00499 0.00514 1.86963 A39 2.19783 -0.00010 0.00000 0.00068 0.00045 2.19828 A40 2.09547 0.00005 0.00000 0.00972 0.00946 2.10494 A41 1.86644 -0.00001 0.00000 0.01532 0.01487 1.88131 A42 1.72881 0.00009 0.00000 0.00389 0.00343 1.73224 A43 1.86952 -0.00012 0.00000 -0.00410 -0.00425 1.86527 A44 2.20142 -0.00010 0.00000 -0.00589 -0.00578 2.19564 A45 2.10074 0.00016 0.00000 0.00759 0.00786 2.10861 A46 1.60455 -0.00002 0.00000 0.01816 0.01607 1.62062 A47 1.61446 -0.00006 0.00000 -0.08438 -0.08344 1.53103 A48 1.47476 0.00010 0.00000 0.08496 0.08556 1.56033 A49 2.35442 -0.00011 0.00000 -0.00157 -0.00175 2.35267 A50 1.90306 -0.00011 0.00000 0.00047 0.00002 1.90308 A51 2.02569 0.00022 0.00000 0.00113 0.00175 2.02744 A52 2.35280 0.00002 0.00000 0.00159 0.00172 2.35452 A53 1.90455 -0.00010 0.00000 -0.00238 -0.00265 1.90191 A54 2.02583 0.00008 0.00000 0.00079 0.00092 2.02675 A55 1.88287 0.00024 0.00000 0.00144 0.00179 1.88467 D1 -0.52792 -0.00016 0.00000 -0.06799 -0.06782 -0.59574 D2 2.99822 -0.00009 0.00000 -0.06292 -0.06316 2.93506 D3 1.19014 -0.00003 0.00000 -0.06080 -0.06107 1.12907 D4 1.26111 -0.00007 0.00000 -0.04025 -0.03997 1.22114 D5 1.58417 -0.00017 0.00000 -0.07641 -0.07642 1.50775 D6 -1.17287 -0.00010 0.00000 -0.07135 -0.07176 -1.24463 D7 -2.98096 -0.00004 0.00000 -0.06922 -0.06967 -3.05063 D8 -2.90999 -0.00008 0.00000 -0.04867 -0.04857 -2.95856 D9 -2.68461 -0.00018 0.00000 -0.07808 -0.07851 -2.76312 D10 0.84154 -0.00011 0.00000 -0.07302 -0.07385 0.76769 D11 -0.96655 -0.00005 0.00000 -0.07090 -0.07176 -1.03831 D12 -0.89558 -0.00009 0.00000 -0.05035 -0.05066 -0.94624 D13 -0.06412 0.00001 0.00000 0.09566 0.09577 0.03165 D14 2.01905 0.00009 0.00000 0.10398 0.10426 2.12331 D15 -2.23180 0.00011 0.00000 0.09985 0.10037 -2.13143 D16 -2.15902 0.00001 0.00000 0.10608 0.10584 -2.05318 D17 -0.07585 0.00009 0.00000 0.11440 0.11433 0.03848 D18 1.95648 0.00012 0.00000 0.11028 0.11044 2.06692 D19 2.09859 0.00002 0.00000 0.10029 0.09908 2.19767 D20 -2.10143 0.00010 0.00000 0.10861 0.10757 -1.99386 D21 -0.06909 0.00012 0.00000 0.10448 0.10368 0.03458 D22 0.67952 0.00008 0.00000 0.08707 0.08554 0.76506 D23 -1.51510 -0.00010 0.00000 0.07983 0.07956 -1.43554 D24 2.70866 -0.00001 0.00000 0.07884 0.07757 2.78623 D25 -2.71670 0.00009 0.00000 0.00418 0.00360 -2.71310 D26 0.59745 0.00001 0.00000 0.00180 0.00111 0.59856 D27 0.02274 0.00002 0.00000 -0.00223 -0.00247 0.02027 D28 -2.94629 -0.00005 0.00000 -0.00461 -0.00497 -2.95125 D29 1.77880 -0.00005 0.00000 -0.01118 -0.01071 1.76809 D30 -1.19023 -0.00013 0.00000 -0.01356 -0.01320 -1.20343 D31 1.35025 -0.00004 0.00000 -0.02029 -0.01968 1.33057 D32 -1.61878 -0.00012 0.00000 -0.02267 -0.02218 -1.64096 D33 -1.03431 0.00001 0.00000 -0.04265 -0.04320 -1.07751 D34 0.90482 -0.00008 0.00000 -0.04117 -0.04210 0.86272 D35 1.07651 0.00022 0.00000 -0.04614 -0.04667 1.02984 D36 3.01564 0.00012 0.00000 -0.04467 -0.04557 2.97007 D37 -3.09292 0.00009 0.00000 -0.04327 -0.04354 -3.13646 D38 -1.15379 -0.00001 0.00000 -0.04179 -0.04244 -1.19623 D39 0.62229 -0.00009 0.00000 -0.07225 -0.07265 0.54964 D40 -1.48067 -0.00008 0.00000 -0.07814 -0.07845 -1.55912 D41 2.78667 -0.00010 0.00000 -0.07390 -0.07443 2.71224 D42 -2.91863 -0.00012 0.00000 -0.05753 -0.05745 -2.97608 D43 1.26160 -0.00011 0.00000 -0.06342 -0.06326 1.19834 D44 -0.75425 -0.00012 0.00000 -0.05918 -0.05923 -0.81348 D45 -1.11351 -0.00004 0.00000 -0.05872 -0.05876 -1.17227 D46 3.06671 -0.00003 0.00000 -0.06462 -0.06456 3.00215 D47 1.05087 -0.00005 0.00000 -0.06037 -0.06054 0.99033 D48 -0.60451 -0.00009 0.00000 0.00684 0.00737 -0.59714 D49 2.70527 -0.00011 0.00000 0.00843 0.00908 2.71435 D50 2.95467 -0.00002 0.00000 -0.00785 -0.00791 2.94676 D51 -0.01874 -0.00004 0.00000 -0.00626 -0.00619 -0.02493 D52 1.19844 0.00008 0.00000 -0.00077 -0.00136 1.19708 D53 -1.77497 0.00006 0.00000 0.00082 0.00036 -1.77461 D54 1.10996 -0.00002 0.00000 -0.04705 -0.04709 1.06287 D55 -0.83890 -0.00006 0.00000 -0.03859 -0.03890 -0.87780 D56 -2.94201 -0.00012 0.00000 -0.04767 -0.04784 -2.98985 D57 -0.99323 0.00010 0.00000 -0.05629 -0.05608 -1.04931 D58 -2.94209 0.00006 0.00000 -0.04783 -0.04789 -2.98998 D59 1.23798 0.00000 0.00000 -0.05692 -0.05683 1.18115 D60 -3.11102 -0.00002 0.00000 -0.05260 -0.05253 3.11963 D61 1.22330 -0.00006 0.00000 -0.04414 -0.04434 1.17896 D62 -0.87981 -0.00013 0.00000 -0.05323 -0.05328 -0.93309 D63 0.01138 -0.00021 0.00000 -0.11248 -0.11188 -0.10050 D64 -2.34665 -0.00009 0.00000 -0.10491 -0.10574 -2.45239 D65 1.91279 -0.00032 0.00000 -0.11343 -0.11032 1.80247 D66 -0.01732 0.00009 0.00000 0.02676 0.02701 0.00969 D67 2.95618 0.00020 0.00000 0.02755 0.02770 2.98388 D68 -2.98609 -0.00008 0.00000 0.02168 0.02188 -2.96421 D69 -0.01259 0.00003 0.00000 0.02248 0.02256 0.00997 D70 -0.04955 0.00011 0.00000 0.06189 0.06197 0.01241 D71 -1.88949 0.00006 0.00000 0.05300 0.05384 -1.83566 D72 1.74769 0.00014 0.00000 0.05556 0.05580 1.80349 D73 1.82291 0.00006 0.00000 0.03371 0.03318 1.85609 D74 -0.01704 0.00001 0.00000 0.02482 0.02506 0.00802 D75 -2.66304 0.00008 0.00000 0.02738 0.02702 -2.63602 D76 -1.84349 0.00015 0.00000 0.06646 0.06621 -1.77728 D77 2.59975 0.00010 0.00000 0.05757 0.05808 2.65783 D78 -0.04625 0.00018 0.00000 0.06013 0.06005 0.01379 D79 -1.17276 -0.00015 0.00000 -0.05205 -0.05275 -1.22551 D80 1.96950 -0.00014 0.00000 -0.04719 -0.04863 1.92087 D81 -3.13654 -0.00003 0.00000 -0.02825 -0.02783 3.11882 D82 0.00572 -0.00002 0.00000 -0.02340 -0.02371 -0.01799 D83 0.49297 -0.00006 0.00000 -0.05555 -0.05557 0.43740 D84 -2.64795 -0.00005 0.00000 -0.05069 -0.05145 -2.69940 D85 -0.43276 0.00011 0.00000 0.06055 0.06119 -0.37157 D86 1.23349 -0.00001 0.00000 -0.04104 -0.04085 1.19264 D87 -1.91359 0.00001 0.00000 -0.03556 -0.03489 -1.94848 D88 1.50392 0.00010 0.00000 0.07752 0.07743 1.58135 D89 -3.11302 -0.00002 0.00000 -0.02407 -0.02461 -3.13762 D90 0.02309 0.00000 0.00000 -0.01859 -0.01865 0.00444 D91 -2.09900 -0.00005 0.00000 0.07082 0.07119 -2.02782 D92 -0.43275 -0.00017 0.00000 -0.03077 -0.03085 -0.46361 D93 2.70335 -0.00015 0.00000 -0.02529 -0.02489 2.67846 D94 -1.59283 -0.00004 0.00000 -0.04479 -0.04279 -1.63561 D95 -0.01941 -0.00002 0.00000 0.00375 0.00368 -0.01573 D96 3.11786 0.00000 0.00000 0.00805 0.00838 3.12624 D97 0.00875 0.00002 0.00000 0.01178 0.01198 0.02073 D98 -3.13231 0.00003 0.00000 0.01562 0.01523 -3.11708 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.202209 0.001800 NO RMS Displacement 0.050503 0.001200 NO Predicted change in Energy=-2.966356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.626229 0.858337 -0.148257 2 6 0 0.377580 0.238550 -0.670744 3 6 0 0.234962 2.935250 -0.445354 4 6 0 1.555558 2.374322 -0.044041 5 1 0 1.808045 0.427280 0.876305 6 1 0 2.503704 0.552310 -0.781130 7 1 0 1.743134 2.681341 1.022907 8 1 0 2.376111 2.841925 -0.653710 9 6 0 -0.856857 0.804556 -0.357332 10 1 0 -1.777938 0.204629 -0.365000 11 6 0 -0.931745 2.195224 -0.234471 12 1 0 -1.910219 2.685504 -0.136348 13 1 0 0.190417 4.032349 -0.541033 14 1 0 0.451908 -0.824503 -0.952683 15 6 0 0.263178 2.464119 -2.570055 16 6 0 0.350774 1.060831 -2.679899 17 6 0 1.747935 0.745583 -3.086157 18 6 0 1.599729 3.014789 -2.918564 19 1 0 -0.639287 3.063437 -2.711066 20 1 0 -0.471108 0.387089 -2.932873 21 8 0 2.363814 -0.281263 -3.322958 22 8 0 2.073303 4.136282 -3.006566 23 8 0 2.473718 1.947657 -3.207754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488709 0.000000 3 C 2.517430 2.709858 0.000000 4 C 1.521205 2.518315 1.489854 0.000000 5 H 1.126320 2.115470 3.242111 2.168354 0.000000 6 H 1.124341 2.151984 3.307315 2.182202 1.801850 7 H 2.169939 3.271150 2.120104 1.125977 2.259756 8 H 2.180007 3.282070 2.153286 1.124125 2.914474 9 C 2.492453 1.393708 2.395761 2.895179 2.960726 10 H 3.473135 2.177358 3.393304 3.990335 3.801274 11 C 2.887548 2.394418 1.397611 2.501003 3.444692 12 H 3.980596 3.392224 2.181665 3.480943 4.466602 13 H 3.505735 3.800627 1.102164 2.204465 4.197868 14 H 2.204106 1.102314 3.800025 3.503734 2.598320 15 C 3.209603 2.928076 2.176492 2.838848 4.291006 16 C 2.842007 2.171075 2.918913 3.181904 3.895076 17 C 2.942581 2.822973 3.749343 3.456048 3.975681 18 C 3.510782 3.775427 2.825895 2.945341 4.597786 19 H 4.069769 3.630002 2.431912 3.522109 5.080157 20 H 3.517810 2.420654 3.630346 4.049916 4.439144 21 O 3.452745 3.354038 4.812335 4.296127 4.294732 22 O 4.372039 4.850139 3.373690 3.485558 5.376221 23 O 3.356393 3.708269 3.690287 3.321768 4.408425 6 7 8 9 10 6 H 0.000000 7 H 2.892367 0.000000 8 H 2.296705 1.799303 0.000000 9 C 3.396557 3.491036 3.832857 0.000000 10 H 4.315843 4.523089 4.928977 1.099255 0.000000 11 C 3.847117 2.995378 3.396454 1.398091 2.166921 12 H 4.944590 3.832868 4.320273 2.167111 2.494898 13 H 4.185644 2.584968 2.491398 3.398408 4.307766 14 H 2.476875 4.226247 4.151462 2.172819 2.525213 15 C 3.446045 3.891893 2.877430 2.984087 3.759484 16 C 2.915309 4.274985 3.373386 2.630279 3.259334 17 C 2.433453 4.542201 3.272011 3.772918 4.486548 18 C 3.383726 3.958149 2.400461 4.180892 5.081961 19 H 4.461929 4.445726 3.657104 3.269548 3.869539 20 H 3.675161 5.080813 4.396301 2.637517 2.887052 21 O 2.678676 5.296113 4.108448 4.510727 5.112701 22 O 4.240597 4.296803 2.702403 5.167656 6.104737 23 O 2.799357 4.355518 2.707837 4.530377 5.403330 11 12 13 14 15 11 C 0.000000 12 H 1.098824 0.000000 13 H 2.174456 2.527931 0.000000 14 H 3.398393 4.308851 4.881275 0.000000 15 C 2.637253 3.270412 2.565457 3.669679 0.000000 16 C 2.985268 3.771115 3.664749 2.558903 1.410304 17 C 4.173040 5.083971 4.439184 2.948994 2.328998 18 C 3.779472 4.490979 2.945207 4.463445 1.486965 19 H 2.640616 2.896079 2.517190 4.404395 1.092478 20 H 3.280688 3.895421 4.409811 2.498213 2.232682 21 O 5.150966 6.101110 5.574048 3.093331 3.537889 22 O 4.525763 5.119703 3.104016 5.608630 2.502643 23 O 4.527569 5.403412 4.082990 4.105841 2.357940 16 17 18 19 20 16 C 0.000000 17 C 1.488787 0.000000 18 C 2.331267 2.280208 0.000000 19 H 2.234194 3.348428 2.249137 0.000000 20 H 1.092435 2.253035 3.345651 2.690784 0.000000 21 O 2.503412 1.220571 3.407539 4.536524 2.938647 22 O 3.540087 3.407203 1.220558 2.931972 4.531656 23 O 2.360505 1.409443 1.409347 3.344020 3.344090 21 22 23 21 O 0.000000 22 O 4.438378 0.000000 23 O 2.234600 2.234029 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991695 0.776499 1.429052 2 6 0 1.395531 1.337022 0.110346 3 6 0 1.340211 -1.371745 0.163731 4 6 0 0.937076 -0.743534 1.453110 5 1 0 1.747381 1.129443 2.185996 6 1 0 0.002026 1.206461 1.745011 7 1 0 1.635572 -1.126671 2.248807 8 1 0 -0.091813 -1.088326 1.746646 9 6 0 2.313891 0.648137 -0.679892 10 1 0 2.928487 1.170260 -1.426899 11 6 0 2.291425 -0.749443 -0.649442 12 1 0 2.895143 -1.323668 -1.365823 13 1 0 1.160954 -2.456263 0.083400 14 1 0 1.253287 2.423196 -0.012490 15 6 0 -0.307110 -0.715669 -1.098416 16 6 0 -0.280402 0.694326 -1.111031 17 6 0 -1.399245 1.155474 -0.243841 18 6 0 -1.446482 -1.124226 -0.234716 19 1 0 0.048552 -1.371097 -1.896807 20 1 0 0.089052 1.319209 -1.927388 21 8 0 -1.833117 2.245380 0.093284 22 8 0 -1.931717 -2.191891 0.103516 23 8 0 -2.071188 0.031063 0.276467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183827 0.8823029 0.6768649 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6288248492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999461 0.021315 -0.000314 0.024977 Ang= 3.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503365318079E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 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 0.000681221 -0.000380348 0.000065181 2 6 -0.001291899 -0.000812928 0.000344060 3 6 -0.004256462 -0.001313152 0.001245915 4 6 -0.000704930 0.000237818 -0.000464866 5 1 0.000227459 -0.000149103 -0.000018276 6 1 -0.000030887 0.000460451 0.000094746 7 1 -0.000206507 -0.000012048 0.000086076 8 1 0.000161769 -0.000046513 0.000121050 9 6 -0.000008498 0.001341068 0.000426554 10 1 0.000370797 -0.000813215 -0.000088880 11 6 0.004584981 0.000681919 -0.000608792 12 1 0.000378493 0.001099849 -0.000189127 13 1 -0.000206869 -0.000012374 -0.000083585 14 1 -0.000194887 -0.000033496 -0.000024824 15 6 -0.000783185 -0.001138406 0.000338329 16 6 0.000713932 0.001564101 -0.000684992 17 6 -0.000669114 -0.000276754 0.000076630 18 6 -0.000096584 0.000070920 -0.000142860 19 1 0.000151240 0.000087577 0.000040756 20 1 0.000330776 -0.000305742 -0.000155046 21 8 0.000071997 0.000181714 -0.000131070 22 8 0.000040669 -0.000058746 0.000104964 23 8 0.000736488 -0.000372596 -0.000351943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004584981 RMS 0.000923819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554803 RMS 0.000426126 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 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 --- -0.10271 0.00142 0.00289 0.00572 0.00743 Eigenvalues --- 0.01037 0.01407 0.01513 0.01624 0.01924 Eigenvalues --- 0.02022 0.02149 0.02276 0.02812 0.02957 Eigenvalues --- 0.03072 0.03120 0.03382 0.03501 0.03599 Eigenvalues --- 0.03860 0.03915 0.04160 0.04259 0.04364 Eigenvalues --- 0.04699 0.05254 0.05369 0.06747 0.07123 Eigenvalues --- 0.07760 0.08539 0.09034 0.09727 0.10334 Eigenvalues --- 0.11088 0.11217 0.14308 0.15105 0.22231 Eigenvalues --- 0.26012 0.26595 0.28762 0.30234 0.30895 Eigenvalues --- 0.31587 0.31815 0.32218 0.32265 0.32795 Eigenvalues --- 0.32917 0.34162 0.34767 0.36596 0.37242 Eigenvalues --- 0.37280 0.38863 0.46998 0.49691 0.49736 Eigenvalues --- 0.70354 1.18909 1.19917 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.54296 0.48169 0.22145 -0.21641 0.18330 D91 R5 D75 R19 D72 1 0.16520 -0.16479 -0.15930 -0.14782 -0.14391 RFO step: Lambda0=2.715999712D-05 Lambda=-1.92760257D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01378208 RMS(Int)= 0.00013603 Iteration 2 RMS(Cart)= 0.00015558 RMS(Int)= 0.00004889 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81325 0.00018 0.00000 0.00252 0.00248 2.81573 R2 2.87466 0.00014 0.00000 0.00168 0.00169 2.87635 R3 2.12844 0.00008 0.00000 -0.00022 -0.00022 2.12822 R4 2.12470 -0.00009 0.00000 -0.00085 -0.00081 2.12389 R5 2.63373 -0.00044 0.00000 0.00157 0.00158 2.63531 R6 2.08307 0.00003 0.00000 -0.00012 -0.00012 2.08296 R7 4.10274 0.00028 0.00000 -0.00250 -0.00254 4.10020 R8 4.57437 0.00016 0.00000 0.00634 0.00638 4.58076 R9 2.81542 -0.00033 0.00000 -0.00010 -0.00008 2.81533 R10 2.64110 -0.00455 0.00000 -0.00618 -0.00617 2.63493 R11 2.08279 0.00000 0.00000 0.00020 0.00020 2.08299 R12 4.11297 0.00019 0.00000 -0.01230 -0.01233 4.10064 R13 2.12779 0.00004 0.00000 0.00036 0.00036 2.12815 R14 2.12429 0.00003 0.00000 -0.00019 -0.00019 2.12410 R15 4.59856 0.00032 0.00000 -0.02848 -0.02846 4.57010 R16 2.07729 0.00013 0.00000 0.00045 0.00045 2.07774 R17 2.64201 0.00026 0.00000 -0.00281 -0.00279 2.63922 R18 2.07648 0.00014 0.00000 0.00133 0.00133 2.07781 R19 2.66509 -0.00090 0.00000 0.00030 0.00030 2.66539 R20 2.80996 0.00032 0.00000 0.00244 0.00242 2.81238 R21 2.06448 -0.00008 0.00000 0.00018 0.00018 2.06467 R22 2.81340 -0.00013 0.00000 -0.00140 -0.00139 2.81200 R23 2.06440 -0.00007 0.00000 0.00032 0.00034 2.06474 R24 2.30655 -0.00009 0.00000 -0.00006 -0.00006 2.30649 R25 2.66346 -0.00001 0.00000 0.00019 0.00018 2.66364 R26 2.30652 -0.00005 0.00000 -0.00003 -0.00003 2.30649 R27 2.66328 0.00041 0.00000 0.00075 0.00071 2.66398 A1 1.98229 -0.00044 0.00000 -0.00071 -0.00083 1.98145 A2 1.87059 0.00016 0.00000 0.00190 0.00199 1.87258 A3 1.92167 0.00005 0.00000 0.00274 0.00263 1.92429 A4 1.90348 0.00005 0.00000 0.00122 0.00122 1.90470 A5 1.92417 0.00026 0.00000 -0.00378 -0.00361 1.92057 A6 1.85655 -0.00007 0.00000 -0.00125 -0.00128 1.85527 A7 2.08851 -0.00050 0.00000 0.00001 0.00002 2.08853 A8 2.02051 0.00016 0.00000 0.00182 0.00181 2.02232 A9 1.74921 -0.00004 0.00000 -0.00629 -0.00637 1.74284 A10 2.20993 -0.00010 0.00000 -0.00659 -0.00668 2.20325 A11 2.10469 0.00037 0.00000 -0.00139 -0.00138 2.10331 A12 1.61417 -0.00005 0.00000 0.00367 0.00369 1.61785 A13 1.44516 0.00032 0.00000 0.00235 0.00240 1.44756 A14 1.70055 0.00003 0.00000 0.00125 0.00129 1.70184 A15 1.41395 -0.00011 0.00000 0.00231 0.00234 1.41630 A16 2.09434 -0.00001 0.00000 -0.00520 -0.00521 2.08913 A17 2.01970 0.00006 0.00000 0.00251 0.00254 2.02224 A18 1.74159 -0.00022 0.00000 -0.00067 -0.00075 1.74084 A19 2.10182 -0.00004 0.00000 0.00108 0.00107 2.10290 A20 1.61431 0.00014 0.00000 0.00360 0.00362 1.61794 A21 1.70242 0.00005 0.00000 0.00105 0.00106 1.70349 A22 1.98006 0.00025 0.00000 0.00150 0.00138 1.98143 A23 1.90595 -0.00004 0.00000 -0.00077 -0.00075 1.90520 A24 1.92141 -0.00015 0.00000 -0.00140 -0.00134 1.92007 A25 1.87575 -0.00020 0.00000 -0.00275 -0.00269 1.87306 A26 1.92231 0.00007 0.00000 0.00208 0.00209 1.92440 A27 1.85344 0.00006 0.00000 0.00127 0.00126 1.85469 A28 1.84333 -0.00001 0.00000 0.01816 0.01802 1.86135 A29 2.11642 -0.00079 0.00000 -0.00911 -0.00909 2.10732 A30 2.06141 -0.00027 0.00000 -0.00001 -0.00005 2.06135 A31 2.09277 0.00103 0.00000 0.00933 0.00935 2.10212 A32 2.05862 0.00099 0.00000 0.00370 0.00367 2.06229 A33 2.11832 -0.00168 0.00000 -0.01238 -0.01237 2.10596 A34 2.09366 0.00068 0.00000 0.00883 0.00885 2.10251 A35 1.86735 0.00020 0.00000 0.00841 0.00836 1.87571 A36 1.73178 0.00013 0.00000 0.00676 0.00674 1.73852 A37 1.56734 -0.00019 0.00000 -0.00297 -0.00292 1.56442 A38 1.86963 -0.00017 0.00000 -0.00283 -0.00285 1.86678 A39 2.19828 0.00007 0.00000 0.00008 0.00005 2.19833 A40 2.10494 0.00006 0.00000 -0.00295 -0.00297 2.10196 A41 1.88131 -0.00011 0.00000 -0.00637 -0.00638 1.87493 A42 1.73224 -0.00003 0.00000 0.00464 0.00461 1.73685 A43 1.86527 0.00036 0.00000 0.00226 0.00226 1.86753 A44 2.19564 0.00009 0.00000 0.00319 0.00319 2.19883 A45 2.10861 -0.00040 0.00000 -0.00732 -0.00731 2.10129 A46 1.62062 0.00001 0.00000 -0.00736 -0.00751 1.61311 A47 1.53103 0.00009 0.00000 0.02294 0.02300 1.55402 A48 1.56033 -0.00009 0.00000 -0.01979 -0.01974 1.54058 A49 2.35267 0.00017 0.00000 0.00096 0.00095 2.35362 A50 1.90308 0.00011 0.00000 0.00025 0.00022 1.90329 A51 2.02744 -0.00028 0.00000 -0.00120 -0.00117 2.02627 A52 2.35452 -0.00002 0.00000 -0.00096 -0.00095 2.35357 A53 1.90191 0.00012 0.00000 0.00159 0.00158 1.90349 A54 2.02675 -0.00010 0.00000 -0.00063 -0.00062 2.02613 A55 1.88467 -0.00042 0.00000 -0.00113 -0.00111 1.88356 D1 -0.59574 0.00031 0.00000 0.01962 0.01962 -0.57612 D2 2.93506 0.00016 0.00000 0.01875 0.01872 2.95378 D3 1.12907 0.00009 0.00000 0.02016 0.02013 1.14920 D4 1.22114 0.00024 0.00000 0.01799 0.01799 1.23913 D5 1.50775 0.00022 0.00000 0.02202 0.02201 1.52975 D6 -1.24463 0.00006 0.00000 0.02115 0.02111 -1.22353 D7 -3.05063 0.00000 0.00000 0.02256 0.02252 -3.02811 D8 -2.95856 0.00015 0.00000 0.02039 0.02038 -2.93818 D9 -2.76312 0.00026 0.00000 0.02300 0.02295 -2.74017 D10 0.76769 0.00010 0.00000 0.02213 0.02205 0.78974 D11 -1.03831 0.00003 0.00000 0.02354 0.02347 -1.01484 D12 -0.94624 0.00018 0.00000 0.02136 0.02132 -0.92492 D13 0.03165 0.00006 0.00000 -0.02785 -0.02784 0.00381 D14 2.12331 -0.00006 0.00000 -0.03090 -0.03088 2.09243 D15 -2.13143 -0.00010 0.00000 -0.03060 -0.03056 -2.16200 D16 -2.05318 0.00010 0.00000 -0.03065 -0.03068 -2.08386 D17 0.03848 -0.00002 0.00000 -0.03370 -0.03372 0.00476 D18 2.06692 -0.00006 0.00000 -0.03340 -0.03340 2.03352 D19 2.19767 0.00000 0.00000 -0.02770 -0.02780 2.16987 D20 -1.99386 -0.00012 0.00000 -0.03075 -0.03083 -2.02469 D21 0.03458 -0.00016 0.00000 -0.03045 -0.03051 0.00407 D22 0.76506 -0.00011 0.00000 -0.02270 -0.02288 0.74218 D23 -1.43554 0.00023 0.00000 -0.02104 -0.02110 -1.45664 D24 2.78623 0.00007 0.00000 -0.01977 -0.01991 2.76632 D25 -2.71310 -0.00004 0.00000 0.00303 0.00298 -2.71012 D26 0.59856 0.00001 0.00000 0.00073 0.00066 0.59922 D27 0.02027 0.00007 0.00000 0.00469 0.00466 0.02493 D28 -2.95125 0.00012 0.00000 0.00238 0.00234 -2.94891 D29 1.76809 0.00013 0.00000 0.00817 0.00820 1.77630 D30 -1.20343 0.00018 0.00000 0.00586 0.00588 -1.19755 D31 1.33057 0.00003 0.00000 0.00937 0.00940 1.33997 D32 -1.64096 0.00008 0.00000 0.00706 0.00708 -1.63387 D33 -1.07751 -0.00024 0.00000 0.00664 0.00660 -1.07092 D34 0.86272 0.00012 0.00000 0.00910 0.00901 0.87174 D35 1.02984 -0.00077 0.00000 0.00652 0.00647 1.03631 D36 2.97007 -0.00041 0.00000 0.00898 0.00889 2.97896 D37 -3.13646 -0.00040 0.00000 0.00593 0.00590 -3.13056 D38 -1.19623 -0.00005 0.00000 0.00838 0.00832 -1.18790 D39 0.54964 0.00000 0.00000 0.02087 0.02084 0.57048 D40 -1.55912 0.00003 0.00000 0.02280 0.02278 -1.53635 D41 2.71224 0.00004 0.00000 0.02173 0.02169 2.73393 D42 -2.97608 0.00002 0.00000 0.01681 0.01681 -2.95926 D43 1.19834 0.00005 0.00000 0.01874 0.01876 1.21709 D44 -0.81348 0.00006 0.00000 0.01767 0.01767 -0.79581 D45 -1.17227 -0.00003 0.00000 0.01839 0.01837 -1.15389 D46 3.00215 0.00000 0.00000 0.02032 0.02032 3.02247 D47 0.99033 0.00001 0.00000 0.01925 0.01923 1.00956 D48 -0.59714 0.00001 0.00000 -0.00199 -0.00194 -0.59908 D49 2.71435 0.00001 0.00000 -0.00390 -0.00384 2.71051 D50 2.94676 -0.00004 0.00000 0.00204 0.00204 2.94880 D51 -0.02493 -0.00003 0.00000 0.00013 0.00014 -0.02480 D52 1.19708 -0.00017 0.00000 -0.00153 -0.00157 1.19552 D53 -1.77461 -0.00016 0.00000 -0.00344 -0.00347 -1.77808 D54 1.06287 0.00005 0.00000 0.00890 0.00890 1.07177 D55 -0.87780 0.00013 0.00000 0.00687 0.00683 -0.87097 D56 -2.98985 0.00010 0.00000 0.00979 0.00978 -2.98007 D57 -1.04931 0.00006 0.00000 0.01352 0.01355 -1.03577 D58 -2.98998 0.00014 0.00000 0.01149 0.01147 -2.97851 D59 1.18115 0.00011 0.00000 0.01441 0.01442 1.19558 D60 3.11963 0.00008 0.00000 0.01164 0.01165 3.13128 D61 1.17896 0.00016 0.00000 0.00961 0.00958 1.18854 D62 -0.93309 0.00012 0.00000 0.01253 0.01253 -0.92056 D63 -0.10050 0.00021 0.00000 0.02906 0.02906 -0.07144 D64 -2.45239 0.00003 0.00000 0.02735 0.02730 -2.42509 D65 1.80247 0.00031 0.00000 0.02829 0.02849 1.83097 D66 0.00969 -0.00007 0.00000 -0.00852 -0.00850 0.00119 D67 2.98388 -0.00031 0.00000 -0.00877 -0.00874 2.97513 D68 -2.96421 0.00016 0.00000 -0.00895 -0.00896 -2.97317 D69 0.00997 -0.00008 0.00000 -0.00920 -0.00920 0.00077 D70 0.01241 -0.00001 0.00000 -0.01241 -0.01241 0.00000 D71 -1.83566 -0.00009 0.00000 -0.01599 -0.01594 -1.85160 D72 1.80349 -0.00009 0.00000 -0.00996 -0.00994 1.79355 D73 1.85609 0.00015 0.00000 -0.00256 -0.00260 1.85349 D74 0.00802 0.00007 0.00000 -0.00614 -0.00613 0.00189 D75 -2.63602 0.00007 0.00000 -0.00011 -0.00013 -2.63615 D76 -1.77728 0.00005 0.00000 -0.01533 -0.01535 -1.79263 D77 2.65783 -0.00003 0.00000 -0.01891 -0.01889 2.63895 D78 0.01379 -0.00003 0.00000 -0.01288 -0.01288 0.00091 D79 -1.22551 0.00018 0.00000 0.02041 0.02037 -1.20514 D80 1.92087 0.00017 0.00000 0.01852 0.01844 1.93931 D81 3.11882 -0.00004 0.00000 0.00945 0.00947 3.12829 D82 -0.01799 -0.00004 0.00000 0.00756 0.00754 -0.01044 D83 0.43740 0.00004 0.00000 0.02037 0.02036 0.45776 D84 -2.69940 0.00004 0.00000 0.01848 0.01843 -2.68097 D85 -0.37157 -0.00014 0.00000 -0.01627 -0.01623 -0.38780 D86 1.19264 0.00000 0.00000 0.00881 0.00880 1.20144 D87 -1.94848 -0.00005 0.00000 0.00723 0.00725 -1.94123 D88 1.58135 -0.00015 0.00000 -0.02069 -0.02068 1.56068 D89 -3.13762 -0.00001 0.00000 0.00438 0.00436 -3.13327 D90 0.00444 -0.00007 0.00000 0.00280 0.00281 0.00725 D91 -2.02782 0.00000 0.00000 -0.02293 -0.02287 -2.05069 D92 -0.46361 0.00014 0.00000 0.00215 0.00216 -0.46145 D93 2.67846 0.00008 0.00000 0.00057 0.00061 2.67907 D94 -1.63561 0.00007 0.00000 0.01656 0.01669 -1.61893 D95 -0.01573 0.00005 0.00000 0.00195 0.00194 -0.01379 D96 3.12624 0.00000 0.00000 0.00070 0.00072 3.12696 D97 0.02073 -0.00001 0.00000 -0.00577 -0.00576 0.01497 D98 -3.11708 -0.00001 0.00000 -0.00725 -0.00728 -3.12436 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.056920 0.001800 NO RMS Displacement 0.013772 0.001200 NO Predicted change in Energy=-8.579203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630268 0.867424 -0.157718 2 6 0 0.379085 0.240873 -0.669711 3 6 0 0.226139 2.939034 -0.446896 4 6 0 1.545298 2.382221 -0.035420 5 1 0 1.834283 0.425984 0.858080 6 1 0 2.502256 0.581734 -0.806717 7 1 0 1.713013 2.676309 1.038655 8 1 0 2.372008 2.862804 -0.626205 9 6 0 -0.855763 0.805218 -0.351248 10 1 0 -1.769581 0.193810 -0.350095 11 6 0 -0.933974 2.194860 -0.235842 12 1 0 -1.909980 2.692395 -0.141873 13 1 0 0.176795 4.035757 -0.545694 14 1 0 0.453035 -0.823077 -0.948104 15 6 0 0.270134 2.461818 -2.563280 16 6 0 0.349694 1.058391 -2.679322 17 6 0 1.740714 0.734494 -3.096989 18 6 0 1.611880 3.003002 -2.912155 19 1 0 -0.626732 3.067946 -2.711457 20 1 0 -0.474310 0.387528 -2.933808 21 8 0 2.347169 -0.295104 -3.345702 22 8 0 2.095859 4.120869 -2.988709 23 8 0 2.475656 1.931307 -3.216575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490021 0.000000 3 C 2.519280 2.711662 0.000000 4 C 1.522099 2.519473 1.489810 0.000000 5 H 1.126205 2.118021 3.256457 2.169958 0.000000 6 H 1.123913 2.154718 3.296520 2.180004 1.800555 7 H 2.170304 3.260249 2.118179 1.126168 2.260813 8 H 2.179724 3.293654 2.154696 1.124027 2.903505 9 C 2.494329 1.394544 2.394333 2.889944 2.973658 10 H 3.471274 2.172818 3.395368 3.984543 3.808074 11 C 2.888517 2.393832 1.394346 2.494406 3.462489 12 H 3.982980 3.395349 2.171837 3.470805 4.489547 13 H 3.507341 3.802295 1.102269 2.206210 4.212874 14 H 2.206441 1.102253 3.802127 3.507130 2.594283 15 C 3.190421 2.920628 2.169965 2.832393 4.277486 16 C 2.834576 2.169732 2.921610 3.189390 3.888079 17 C 2.944347 2.826548 3.765225 3.482297 3.968187 18 C 3.485391 3.765328 2.828758 2.943706 4.572216 19 H 4.056838 3.629427 2.423271 3.514130 5.077219 20 H 3.516565 2.424031 3.631190 4.056879 4.439538 21 O 3.468235 3.364751 4.833373 4.332324 4.295906 22 O 4.337763 4.835228 3.369480 3.471012 5.340260 23 O 3.347108 3.706709 3.707690 3.344941 4.390919 6 7 8 9 10 6 H 0.000000 7 H 2.900956 0.000000 8 H 2.291905 1.800226 0.000000 9 C 3.396129 3.468634 3.837677 0.000000 10 H 4.313651 4.496653 4.934828 1.099493 0.000000 11 C 3.838717 2.977024 3.395298 1.396617 2.171519 12 H 4.936065 3.810510 4.312660 2.171785 2.511174 13 H 4.172071 2.591954 2.490233 3.397111 4.311287 14 H 2.488532 4.216688 4.167949 2.172679 2.516286 15 C 3.406258 3.886108 2.886333 2.984134 3.768619 16 C 2.892641 4.277808 3.400139 2.633848 3.265598 17 C 2.418393 4.568912 3.321597 3.779654 4.489982 18 C 3.329891 3.965583 2.413092 4.180641 5.088221 19 H 4.427172 4.437468 3.658251 3.277649 3.891374 20 H 3.663629 5.079701 4.421940 2.643783 2.896693 21 O 2.690602 5.334232 4.167573 4.520646 5.114717 22 O 4.177526 4.295693 2.690801 5.163508 6.109476 23 O 2.762149 4.386756 2.754713 4.536136 5.409034 11 12 13 14 15 11 C 0.000000 12 H 1.099527 0.000000 13 H 2.172261 2.514423 0.000000 14 H 3.396919 4.311890 4.883289 0.000000 15 C 2.634029 3.266386 2.560596 3.665076 0.000000 16 C 2.984956 3.770245 3.667011 2.558851 1.410462 17 C 4.180046 5.088581 4.455702 2.949890 2.330471 18 C 3.781153 4.491597 2.954013 4.454133 1.488246 19 H 2.642981 2.896641 2.504565 4.406288 1.092574 20 H 3.279750 3.894671 4.408697 2.503708 2.234764 21 O 5.161109 6.108436 5.595259 3.100802 3.539333 22 O 4.524121 5.117789 3.107793 5.595135 2.503340 23 O 4.536497 5.409885 4.104520 4.101657 2.360628 16 17 18 19 20 16 C 0.000000 17 C 1.488049 0.000000 18 C 2.329986 2.279668 0.000000 19 H 2.234447 3.346406 2.248529 0.000000 20 H 1.092614 2.247965 3.345648 2.693940 0.000000 21 O 2.503181 1.220541 3.406775 4.533924 2.931960 22 O 3.538867 3.406667 1.220542 2.932238 4.532838 23 O 2.360156 1.409540 1.409720 3.342441 3.341484 21 22 23 21 O 0.000000 22 O 4.437501 0.000000 23 O 2.233851 2.233909 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966467 0.761400 1.438634 2 6 0 1.370736 1.354701 0.132984 3 6 0 1.369301 -1.356959 0.135925 4 6 0 0.962903 -0.760695 1.439322 5 1 0 1.696146 1.129136 2.213667 6 1 0 -0.042598 1.149046 1.746366 7 1 0 1.687005 -1.131654 2.217987 8 1 0 -0.049495 -1.142847 1.743373 9 6 0 2.306235 0.695988 -0.664321 10 1 0 2.915091 1.251604 -1.391968 11 6 0 2.305676 -0.700627 -0.661967 12 1 0 2.914524 -1.259565 -1.387123 13 1 0 1.210501 -2.442914 0.033550 14 1 0 1.211670 2.440372 0.028204 15 6 0 -0.291766 -0.706196 -1.099435 16 6 0 -0.291140 0.704264 -1.101048 17 6 0 -1.423010 1.140859 -0.239338 18 6 0 -1.426059 -1.138807 -0.238562 19 1 0 0.066359 -1.348783 -1.907239 20 1 0 0.066700 1.345155 -1.910378 21 8 0 -1.880518 2.220584 0.099188 22 8 0 -1.888380 -2.216910 0.098595 23 8 0 -2.077596 0.002185 0.272268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199582 0.8814300 0.6757365 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5942144690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.005711 0.000154 -0.008335 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504180765807E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 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 -0.000211896 -0.000076100 0.000062088 2 6 0.000128391 0.000231816 -0.000186953 3 6 0.000307359 -0.000168260 -0.000249329 4 6 0.000006916 0.000016126 0.000042976 5 1 0.000021038 -0.000027005 -0.000025222 6 1 0.000012756 0.000006303 -0.000050590 7 1 -0.000010927 -0.000020074 0.000009057 8 1 -0.000006161 0.000026999 0.000013009 9 6 0.000044347 -0.000001312 0.000131637 10 1 -0.000025367 0.000069299 -0.000012779 11 6 -0.000239942 0.000052543 0.000140441 12 1 -0.000081220 -0.000147327 -0.000029731 13 1 0.000005719 -0.000025822 0.000007619 14 1 -0.000010368 0.000008660 0.000069072 15 6 0.000119012 -0.000163319 -0.000062231 16 6 -0.000051752 0.000055961 0.000237315 17 6 0.000032509 0.000039447 0.000009440 18 6 -0.000039877 0.000010781 -0.000057127 19 1 0.000027124 0.000016706 -0.000044355 20 1 -0.000007168 0.000042006 0.000021467 21 8 -0.000002348 -0.000042567 -0.000084574 22 8 -0.000008747 0.000001734 -0.000004592 23 8 -0.000009398 0.000093407 0.000063362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307359 RMS 0.000095891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223180 RMS 0.000042776 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 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 --- -0.10232 0.00009 0.00212 0.00553 0.00665 Eigenvalues --- 0.01040 0.01398 0.01497 0.01612 0.01927 Eigenvalues --- 0.02008 0.02149 0.02272 0.02814 0.02953 Eigenvalues --- 0.03093 0.03120 0.03379 0.03498 0.03592 Eigenvalues --- 0.03714 0.03866 0.04155 0.04257 0.04331 Eigenvalues --- 0.04422 0.05081 0.05348 0.06765 0.07117 Eigenvalues --- 0.07753 0.08653 0.09053 0.09713 0.10324 Eigenvalues --- 0.10999 0.11223 0.14286 0.15092 0.22277 Eigenvalues --- 0.26028 0.26616 0.28788 0.30235 0.30897 Eigenvalues --- 0.31583 0.31819 0.32219 0.32262 0.32797 Eigenvalues --- 0.32928 0.34187 0.34767 0.36586 0.37243 Eigenvalues --- 0.37292 0.38866 0.47021 0.49763 0.49893 Eigenvalues --- 0.70363 1.18901 1.19905 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.54931 0.47620 0.22206 -0.21511 0.18914 R5 D91 D75 R19 D72 1 -0.16323 0.15925 -0.15608 -0.14710 -0.14167 RFO step: Lambda0=1.679980101D-07 Lambda=-1.21491307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02657428 RMS(Int)= 0.00036646 Iteration 2 RMS(Cart)= 0.00042581 RMS(Int)= 0.00017071 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81573 -0.00015 0.00000 -0.00137 -0.00147 2.81426 R2 2.87635 -0.00005 0.00000 -0.00018 -0.00012 2.87623 R3 2.12822 -0.00001 0.00000 -0.00017 -0.00017 2.12805 R4 2.12389 0.00004 0.00000 0.00027 0.00048 2.12437 R5 2.63531 -0.00001 0.00000 0.00134 0.00138 2.63668 R6 2.08296 -0.00003 0.00000 -0.00011 -0.00011 2.08285 R7 4.10020 -0.00003 0.00000 0.00565 0.00515 4.10535 R8 4.58076 -0.00003 0.00000 0.00848 0.00856 4.58931 R9 2.81533 -0.00005 0.00000 -0.00116 -0.00105 2.81429 R10 2.63493 0.00022 0.00000 0.00204 0.00204 2.63697 R11 2.08299 -0.00003 0.00000 -0.00022 -0.00022 2.08277 R12 4.10064 -0.00002 0.00000 -0.00618 -0.00616 4.09448 R13 2.12815 0.00000 0.00000 -0.00011 -0.00011 2.12803 R14 2.12410 0.00000 0.00000 -0.00027 -0.00027 2.12384 R15 4.57010 -0.00002 0.00000 -0.00946 -0.00926 4.56084 R16 2.07774 -0.00002 0.00000 -0.00048 -0.00048 2.07726 R17 2.63922 -0.00016 0.00000 0.00325 0.00329 2.64251 R18 2.07781 0.00000 0.00000 -0.00061 -0.00061 2.07720 R19 2.66539 -0.00015 0.00000 0.00017 0.00006 2.66545 R20 2.81238 -0.00004 0.00000 0.00120 0.00113 2.81351 R21 2.06467 -0.00001 0.00000 0.00053 0.00053 2.06519 R22 2.81200 0.00004 0.00000 -0.00056 -0.00065 2.81135 R23 2.06474 -0.00001 0.00000 -0.00102 -0.00080 2.06394 R24 2.30649 0.00005 0.00000 -0.00002 -0.00002 2.30646 R25 2.66364 0.00004 0.00000 0.00052 0.00057 2.66421 R26 2.30649 0.00000 0.00000 -0.00007 -0.00007 2.30642 R27 2.66398 -0.00007 0.00000 -0.00036 -0.00039 2.66359 A1 1.98145 0.00000 0.00000 0.00133 0.00120 1.98265 A2 1.87258 -0.00001 0.00000 0.00032 0.00040 1.87298 A3 1.92429 0.00002 0.00000 0.00187 0.00168 1.92597 A4 1.90470 0.00002 0.00000 0.00036 0.00041 1.90511 A5 1.92057 -0.00003 0.00000 -0.00381 -0.00367 1.91689 A6 1.85527 0.00000 0.00000 -0.00006 0.00001 1.85528 A7 2.08853 0.00004 0.00000 0.00218 0.00227 2.09080 A8 2.02232 -0.00002 0.00000 -0.00110 -0.00111 2.02121 A9 1.74284 0.00001 0.00000 0.00063 0.00043 1.74327 A10 2.20325 0.00001 0.00000 0.00292 0.00234 2.20559 A11 2.10331 -0.00004 0.00000 -0.00042 -0.00044 2.10287 A12 1.61785 0.00002 0.00000 -0.00584 -0.00584 1.61201 A13 1.44756 -0.00001 0.00000 -0.02173 -0.02160 1.42596 A14 1.70184 0.00001 0.00000 0.00370 0.00378 1.70562 A15 1.41630 0.00002 0.00000 0.01817 0.01833 1.43463 A16 2.08913 0.00002 0.00000 -0.00167 -0.00165 2.08748 A17 2.02224 -0.00001 0.00000 0.00307 0.00305 2.02529 A18 1.74084 0.00002 0.00000 -0.00306 -0.00335 1.73749 A19 2.10290 -0.00003 0.00000 -0.00524 -0.00527 2.09763 A20 1.61794 0.00004 0.00000 0.01464 0.01463 1.63256 A21 1.70349 -0.00003 0.00000 -0.00239 -0.00216 1.70133 A22 1.98143 -0.00004 0.00000 -0.00183 -0.00201 1.97943 A23 1.90520 0.00001 0.00000 0.00085 0.00092 1.90612 A24 1.92007 0.00002 0.00000 -0.00034 -0.00031 1.91976 A25 1.87306 0.00002 0.00000 0.00061 0.00072 1.87378 A26 1.92440 -0.00001 0.00000 0.00053 0.00053 1.92493 A27 1.85469 -0.00001 0.00000 0.00036 0.00033 1.85502 A28 1.86135 0.00001 0.00000 0.00993 0.00927 1.87062 A29 2.10732 0.00005 0.00000 0.00154 0.00157 2.10889 A30 2.06135 0.00003 0.00000 -0.00068 -0.00072 2.06063 A31 2.10212 -0.00009 0.00000 -0.00133 -0.00133 2.10079 A32 2.06229 -0.00010 0.00000 -0.00253 -0.00261 2.05967 A33 2.10596 0.00022 0.00000 0.00835 0.00839 2.11434 A34 2.10251 -0.00012 0.00000 -0.00555 -0.00552 2.09699 A35 1.87571 -0.00004 0.00000 -0.00221 -0.00271 1.87299 A36 1.73852 0.00001 0.00000 0.02077 0.02079 1.75931 A37 1.56442 0.00002 0.00000 -0.00274 -0.00236 1.56206 A38 1.86678 0.00007 0.00000 -0.00107 -0.00103 1.86575 A39 2.19833 -0.00001 0.00000 0.00155 0.00151 2.19984 A40 2.10196 -0.00006 0.00000 -0.00788 -0.00794 2.09403 A41 1.87493 0.00003 0.00000 0.00154 0.00121 1.87614 A42 1.73685 0.00003 0.00000 -0.01442 -0.01454 1.72231 A43 1.86753 -0.00003 0.00000 0.00081 0.00083 1.86836 A44 2.19883 -0.00003 0.00000 -0.00064 -0.00059 2.19825 A45 2.10129 0.00004 0.00000 0.00481 0.00479 2.10608 A46 1.61311 -0.00004 0.00000 -0.00062 -0.00118 1.61193 A47 1.55402 0.00002 0.00000 0.03944 0.03971 1.59374 A48 1.54058 0.00003 0.00000 -0.04865 -0.04851 1.49207 A49 2.35362 0.00000 0.00000 0.00038 0.00022 2.35384 A50 1.90329 -0.00001 0.00000 -0.00009 -0.00021 1.90309 A51 2.02627 0.00001 0.00000 -0.00028 -0.00002 2.02625 A52 2.35357 -0.00001 0.00000 -0.00051 -0.00047 2.35310 A53 1.90349 0.00000 0.00000 0.00057 0.00048 1.90397 A54 2.02613 0.00001 0.00000 -0.00007 -0.00003 2.02610 A55 1.88356 -0.00002 0.00000 -0.00033 -0.00028 1.88327 D1 -0.57612 -0.00005 0.00000 0.01724 0.01730 -0.55882 D2 2.95378 0.00001 0.00000 0.01558 0.01550 2.96928 D3 1.14920 0.00000 0.00000 0.01131 0.01125 1.16045 D4 1.23913 -0.00001 0.00000 -0.01027 -0.01033 1.22880 D5 1.52975 -0.00002 0.00000 0.01875 0.01884 1.54859 D6 -1.22353 0.00003 0.00000 0.01708 0.01704 -1.20649 D7 -3.02811 0.00002 0.00000 0.01281 0.01279 -3.01532 D8 -2.93818 0.00001 0.00000 -0.00877 -0.00879 -2.94697 D9 -2.74017 -0.00002 0.00000 0.01982 0.01995 -2.72022 D10 0.78974 0.00003 0.00000 0.01816 0.01815 0.80789 D11 -1.01484 0.00002 0.00000 0.01389 0.01390 -1.00094 D12 -0.92492 0.00001 0.00000 -0.00769 -0.00767 -0.93259 D13 0.00381 -0.00002 0.00000 -0.02760 -0.02760 -0.02379 D14 2.09243 -0.00001 0.00000 -0.02742 -0.02734 2.06508 D15 -2.16200 0.00000 0.00000 -0.02669 -0.02659 -2.18858 D16 -2.08386 -0.00002 0.00000 -0.02911 -0.02917 -2.11303 D17 0.00476 -0.00001 0.00000 -0.02893 -0.02892 -0.02416 D18 2.03352 0.00000 0.00000 -0.02820 -0.02816 2.00536 D19 2.16987 -0.00001 0.00000 -0.02709 -0.02734 2.14253 D20 -2.02469 0.00000 0.00000 -0.02692 -0.02709 -2.05178 D21 0.00407 0.00001 0.00000 -0.02619 -0.02634 -0.02226 D22 0.74218 0.00000 0.00000 -0.03696 -0.03702 0.70516 D23 -1.45664 0.00000 0.00000 -0.03728 -0.03712 -1.49377 D24 2.76632 -0.00001 0.00000 -0.03567 -0.03569 2.73062 D25 -2.71012 0.00002 0.00000 -0.00241 -0.00257 -2.71269 D26 0.59922 0.00006 0.00000 0.00084 0.00078 0.60001 D27 0.02493 -0.00003 0.00000 -0.00078 -0.00080 0.02413 D28 -2.94891 0.00000 0.00000 0.00247 0.00256 -2.94636 D29 1.77630 -0.00001 0.00000 -0.00006 0.00001 1.77631 D30 -1.19755 0.00002 0.00000 0.00320 0.00336 -1.19418 D31 1.33997 0.00000 0.00000 0.00710 0.00738 1.34735 D32 -1.63387 0.00003 0.00000 0.01036 0.01073 -1.62314 D33 -1.07092 0.00000 0.00000 0.03943 0.03940 -1.03152 D34 0.87174 -0.00002 0.00000 0.03498 0.03485 0.90658 D35 1.03631 0.00004 0.00000 0.04043 0.04046 1.07677 D36 2.97896 0.00003 0.00000 0.03597 0.03591 3.01487 D37 -3.13056 0.00001 0.00000 0.03943 0.03944 -3.09111 D38 -1.18790 0.00000 0.00000 0.03498 0.03489 -1.15302 D39 0.57048 0.00006 0.00000 0.02397 0.02395 0.59443 D40 -1.53635 0.00006 0.00000 0.02362 0.02354 -1.51280 D41 2.73393 0.00005 0.00000 0.02258 0.02247 2.75641 D42 -2.95926 0.00001 0.00000 0.01247 0.01254 -2.94672 D43 1.21709 0.00001 0.00000 0.01213 0.01214 1.22923 D44 -0.79581 0.00000 0.00000 0.01109 0.01107 -0.78474 D45 -1.15389 -0.00001 0.00000 0.00897 0.00914 -1.14475 D46 3.02247 -0.00001 0.00000 0.00863 0.00873 3.03120 D47 1.00956 -0.00002 0.00000 0.00759 0.00766 1.01723 D48 -0.59908 -0.00004 0.00000 -0.00526 -0.00525 -0.60433 D49 2.71051 -0.00001 0.00000 -0.00651 -0.00637 2.70414 D50 2.94880 0.00000 0.00000 0.00487 0.00473 2.95353 D51 -0.02480 0.00004 0.00000 0.00361 0.00360 -0.02119 D52 1.19552 0.00001 0.00000 -0.00041 -0.00074 1.19478 D53 -1.77808 0.00005 0.00000 -0.00166 -0.00186 -1.77994 D54 1.07177 0.00002 0.00000 0.04143 0.04141 1.11319 D55 -0.87097 -0.00004 0.00000 0.03489 0.03493 -0.83604 D56 -2.98007 0.00002 0.00000 0.04149 0.04148 -2.93859 D57 -1.03577 -0.00001 0.00000 0.04029 0.04029 -0.99548 D58 -2.97851 -0.00007 0.00000 0.03375 0.03380 -2.94471 D59 1.19558 -0.00002 0.00000 0.04036 0.04035 1.23593 D60 3.13128 0.00002 0.00000 0.04325 0.04322 -3.10868 D61 1.18854 -0.00005 0.00000 0.03671 0.03674 1.22528 D62 -0.92056 0.00001 0.00000 0.04332 0.04329 -0.87727 D63 -0.07144 0.00000 0.00000 0.05814 0.05827 -0.01317 D64 -2.42509 0.00000 0.00000 0.05608 0.05564 -2.36945 D65 1.83097 -0.00001 0.00000 0.05639 0.05688 1.88785 D66 0.00119 -0.00001 0.00000 -0.00715 -0.00709 -0.00589 D67 2.97513 -0.00001 0.00000 -0.00450 -0.00458 2.97055 D68 -2.97317 0.00001 0.00000 -0.00419 -0.00404 -2.97721 D69 0.00077 0.00001 0.00000 -0.00155 -0.00154 -0.00077 D70 0.00000 -0.00002 0.00000 -0.04684 -0.04683 -0.04683 D71 -1.85160 -0.00005 0.00000 -0.03158 -0.03132 -1.88291 D72 1.79355 -0.00001 0.00000 -0.04310 -0.04304 1.75051 D73 1.85349 0.00001 0.00000 -0.02482 -0.02497 1.82852 D74 0.00189 -0.00003 0.00000 -0.00956 -0.00945 -0.00756 D75 -2.63615 0.00001 0.00000 -0.02108 -0.02117 -2.65732 D76 -1.79263 0.00000 0.00000 -0.04215 -0.04223 -1.83486 D77 2.63895 -0.00004 0.00000 -0.02689 -0.02671 2.61224 D78 0.00091 0.00000 0.00000 -0.03841 -0.03843 -0.03752 D79 -1.20514 -0.00001 0.00000 0.00469 0.00440 -1.20074 D80 1.93931 -0.00002 0.00000 0.00841 0.00787 1.94719 D81 3.12829 0.00001 0.00000 -0.00079 -0.00063 3.12766 D82 -0.01044 0.00001 0.00000 0.00293 0.00284 -0.00760 D83 0.45776 0.00000 0.00000 0.01226 0.01225 0.47001 D84 -2.68097 0.00000 0.00000 0.01599 0.01573 -2.66525 D85 -0.38780 0.00003 0.00000 -0.03471 -0.03446 -0.42226 D86 1.20144 0.00002 0.00000 0.02038 0.02051 1.22195 D87 -1.94123 0.00000 0.00000 0.01701 0.01728 -1.92394 D88 1.56068 0.00006 0.00000 -0.03849 -0.03862 1.52206 D89 -3.13327 0.00006 0.00000 0.01660 0.01636 -3.11691 D90 0.00725 0.00004 0.00000 0.01323 0.01313 0.02038 D91 -2.05069 0.00000 0.00000 -0.02955 -0.02942 -2.08011 D92 -0.46145 0.00000 0.00000 0.02554 0.02555 -0.43589 D93 2.67907 -0.00002 0.00000 0.02217 0.02233 2.70140 D94 -1.61893 0.00000 0.00000 0.00606 0.00663 -1.61230 D95 -0.01379 -0.00003 0.00000 -0.01136 -0.01131 -0.02509 D96 3.12696 -0.00005 0.00000 -0.01401 -0.01385 3.11310 D97 0.01497 0.00002 0.00000 0.00538 0.00540 0.02037 D98 -3.12436 0.00001 0.00000 0.00832 0.00814 -3.11622 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.113542 0.001800 NO RMS Displacement 0.026587 0.001200 NO Predicted change in Energy=-6.826033D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640007 0.887441 -0.166805 2 6 0 0.394644 0.244574 -0.670431 3 6 0 0.208539 2.938993 -0.445883 4 6 0 1.530421 2.398726 -0.023243 5 1 0 1.866704 0.436137 0.839705 6 1 0 2.509341 0.629533 -0.831257 7 1 0 1.678543 2.680059 1.057048 8 1 0 2.357464 2.900099 -0.595732 9 6 0 -0.847527 0.791800 -0.347412 10 1 0 -1.753465 0.169238 -0.343096 11 6 0 -0.944767 2.182243 -0.235110 12 1 0 -1.929846 2.661078 -0.142446 13 1 0 0.142268 4.034886 -0.542663 14 1 0 0.482101 -0.818291 -0.948831 15 6 0 0.289350 2.473503 -2.560451 16 6 0 0.335824 1.068818 -2.679593 17 6 0 1.715082 0.712868 -3.108792 18 6 0 1.645081 2.982306 -2.906537 19 1 0 -0.588428 3.103910 -2.722993 20 1 0 -0.507584 0.417323 -2.918551 21 8 0 2.291290 -0.328984 -3.377527 22 8 0 2.155943 4.088279 -2.980555 23 8 0 2.481960 1.891059 -3.215631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489243 0.000000 3 C 2.517111 2.710157 0.000000 4 C 1.522038 2.519764 1.489257 0.000000 5 H 1.126113 2.117585 3.265967 2.170143 0.000000 6 H 1.124169 2.155459 3.282653 2.177433 1.800694 7 H 2.170894 3.250256 2.118198 1.126107 2.262262 8 H 2.179338 3.303037 2.154494 1.123886 2.893516 9 C 2.495915 1.395273 2.394872 2.888241 2.983755 10 H 3.473118 2.174212 3.395816 3.982064 3.817837 11 C 2.891752 2.395430 1.395425 2.493654 3.479725 12 H 3.986255 3.394336 2.177614 3.472245 4.508745 13 H 3.505838 3.800853 1.102153 2.207666 4.223224 14 H 2.204956 1.102197 3.800654 3.507832 2.586422 15 C 3.173232 2.924275 2.166704 2.825468 4.266142 16 C 2.836880 2.172457 2.916027 3.201860 3.889645 17 C 2.948117 2.812198 3.783700 3.520913 3.961085 18 C 3.448857 3.749525 2.849622 2.943993 4.535022 19 H 4.051265 3.654483 2.418177 3.503634 5.083061 20 H 3.522110 2.428559 3.603573 4.057367 4.445457 21 O 3.494652 3.354788 4.859224 4.389823 4.307055 22 O 4.292871 4.817978 3.396734 3.462883 5.293032 23 O 3.318354 3.680468 3.733378 3.369643 4.352136 6 7 8 9 10 6 H 0.000000 7 H 2.908707 0.000000 8 H 2.287796 1.800288 0.000000 9 C 3.395438 3.452399 3.844289 0.000000 10 H 4.315286 4.476975 4.941778 1.099239 0.000000 11 C 3.833688 2.966352 3.398543 1.398356 2.172060 12 H 4.930316 3.802581 4.317827 2.169707 2.506120 13 H 4.157253 2.598995 2.489508 3.396385 4.310090 14 H 2.493937 4.206361 4.179484 2.173018 2.517913 15 C 3.364327 3.880569 2.884302 3.003025 3.794654 16 C 2.886779 4.285029 3.432651 2.629854 3.260919 17 C 2.413495 4.607103 3.392949 3.768079 4.469388 18 C 3.254116 3.975233 2.419517 4.190529 5.102421 19 H 4.392878 4.428037 3.639375 3.325113 3.953925 20 H 3.674733 5.069962 4.446140 2.620410 2.871713 21 O 2.729431 5.394002 4.262598 4.504434 5.080949 22 O 4.087456 4.302701 2.672033 5.178904 6.131765 23 O 2.697673 4.418573 2.810255 4.529960 5.399533 11 12 13 14 15 11 C 0.000000 12 H 1.099205 0.000000 13 H 2.169913 2.518170 0.000000 14 H 3.398316 4.309728 4.881986 0.000000 15 C 2.648601 3.287364 2.555586 3.670201 0.000000 16 C 2.975756 3.755751 3.660805 2.564784 1.410494 17 C 4.182333 5.087261 4.482697 2.920637 2.330928 18 C 3.805777 4.530286 2.992369 4.430539 1.488846 19 H 2.676941 2.941891 2.480821 4.435915 1.092853 20 H 3.241439 3.842398 4.376519 2.527056 2.234103 21 O 5.162665 6.101164 5.630108 3.067760 3.539676 22 O 4.559040 5.175464 3.162444 5.568130 2.503628 23 O 4.550907 5.431521 4.149086 4.059359 2.361363 16 17 18 19 20 16 C 0.000000 17 C 1.487704 0.000000 18 C 2.329612 2.279508 0.000000 19 H 2.235559 3.342466 2.244334 0.000000 20 H 1.092193 2.250285 3.348619 2.694909 0.000000 21 O 2.502960 1.220528 3.406474 4.528350 2.932802 22 O 3.538439 3.406494 1.220505 2.926925 4.535872 23 O 2.359940 1.409841 1.409512 3.337810 3.346271 21 22 23 21 O 0.000000 22 O 4.437130 0.000000 23 O 2.234090 2.233679 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939462 0.709105 1.461929 2 6 0 1.337477 1.362642 0.184307 3 6 0 1.405481 -1.344783 0.083447 4 6 0 0.994750 -0.811100 1.411741 5 1 0 1.642503 1.078259 2.260422 6 1 0 -0.089244 1.043394 1.768147 7 1 0 1.743172 -1.179872 2.168040 8 1 0 0.001970 -1.241961 1.714836 9 6 0 2.293744 0.760373 -0.633991 10 1 0 2.891280 1.358492 -1.336508 11 6 0 2.326710 -0.636507 -0.689141 12 1 0 2.951140 -1.144881 -1.437402 13 1 0 1.277680 -2.429708 -0.062655 14 1 0 1.151058 2.447153 0.121686 15 6 0 -0.288621 -0.698952 -1.102946 16 6 0 -0.295446 0.711483 -1.092065 17 6 0 -1.434186 1.135552 -0.233751 18 6 0 -1.418426 -1.143889 -0.241416 19 1 0 0.055768 -1.333989 -1.922978 20 1 0 0.073266 1.360652 -1.889257 21 8 0 -1.907442 2.209978 0.099905 22 8 0 -1.874679 -2.227014 0.087685 23 8 0 -2.075912 -0.010598 0.278284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210165 0.8793031 0.6742896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4710039111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.010539 0.000028 -0.006146 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503415252135E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 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 0.000465059 0.000185130 0.000326674 2 6 -0.001152296 0.000489050 -0.000166783 3 6 -0.001288464 0.000260519 -0.000183815 4 6 0.000051363 -0.000069748 -0.000033291 5 1 0.000032500 -0.000012193 0.000033514 6 1 -0.000118250 -0.000322705 -0.000007859 7 1 -0.000025741 -0.000028054 0.000037926 8 1 0.000008061 0.000089992 -0.000034808 9 6 0.000875096 0.001922899 -0.000191164 10 1 0.000001421 -0.000119877 0.000004388 11 6 0.000930161 -0.002411687 -0.000426497 12 1 0.000255036 0.000509127 -0.000074704 13 1 0.000360345 0.000115570 0.000003896 14 1 -0.000081980 -0.000049188 -0.000121131 15 6 -0.000443856 -0.000022608 0.000205858 16 6 0.000394026 -0.000107373 0.000465035 17 6 0.000026121 0.000090878 -0.000079222 18 6 0.000051238 -0.000015867 0.000206596 19 1 -0.000267369 -0.000280094 0.000426658 20 1 0.000046581 -0.000137797 -0.000443436 21 8 0.000026394 -0.000043859 0.000158898 22 8 0.000032339 0.000021792 0.000086754 23 8 -0.000177785 -0.000063907 -0.000193486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411687 RMS 0.000497431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581549 RMS 0.000208459 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 21 22 23 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 --- -0.10130 0.00136 0.00241 0.00605 0.00714 Eigenvalues --- 0.01039 0.01401 0.01509 0.01612 0.01926 Eigenvalues --- 0.02012 0.02145 0.02239 0.02816 0.02953 Eigenvalues --- 0.03072 0.03130 0.03384 0.03495 0.03585 Eigenvalues --- 0.03698 0.03869 0.04149 0.04252 0.04322 Eigenvalues --- 0.04418 0.05089 0.05356 0.06789 0.07121 Eigenvalues --- 0.07755 0.08672 0.09056 0.09728 0.10341 Eigenvalues --- 0.11031 0.11229 0.14301 0.15100 0.22318 Eigenvalues --- 0.26015 0.26640 0.28834 0.30231 0.30887 Eigenvalues --- 0.31582 0.31821 0.32220 0.32263 0.32796 Eigenvalues --- 0.32938 0.34198 0.34787 0.36585 0.37245 Eigenvalues --- 0.37309 0.38880 0.47046 0.49860 0.50061 Eigenvalues --- 0.70400 1.18900 1.19905 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 -0.55135 -0.47424 -0.21869 0.21700 -0.18788 R5 D91 D75 R19 D92 1 0.16452 -0.16260 0.15443 0.14732 -0.13787 RFO step: Lambda0=3.736547388D-06 Lambda=-1.51815845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02456264 RMS(Int)= 0.00031298 Iteration 2 RMS(Cart)= 0.00036240 RMS(Int)= 0.00014830 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81426 0.00022 0.00000 0.00093 0.00086 2.81512 R2 2.87623 -0.00003 0.00000 0.00004 0.00008 2.87632 R3 2.12805 0.00004 0.00000 0.00007 0.00007 2.12812 R4 2.12437 -0.00002 0.00000 -0.00049 -0.00031 2.12406 R5 2.63668 -0.00079 0.00000 -0.00182 -0.00178 2.63490 R6 2.08285 0.00007 0.00000 0.00009 0.00009 2.08294 R7 4.10535 -0.00039 0.00000 -0.00319 -0.00366 4.10169 R8 4.58931 0.00000 0.00000 -0.01002 -0.00994 4.57937 R9 2.81429 0.00005 0.00000 0.00086 0.00095 2.81524 R10 2.63697 -0.00084 0.00000 -0.00185 -0.00185 2.63512 R11 2.08277 0.00009 0.00000 0.00018 0.00018 2.08295 R12 4.09448 -0.00064 0.00000 0.00631 0.00634 4.10082 R13 2.12803 0.00003 0.00000 0.00012 0.00012 2.12815 R14 2.12384 0.00006 0.00000 0.00021 0.00021 2.12405 R15 4.56084 0.00014 0.00000 -0.00047 -0.00029 4.56056 R16 2.07726 0.00007 0.00000 0.00049 0.00049 2.07775 R17 2.64251 -0.00158 0.00000 -0.00319 -0.00316 2.63935 R18 2.07720 -0.00001 0.00000 0.00052 0.00052 2.07772 R19 2.66545 -0.00031 0.00000 -0.00031 -0.00040 2.66505 R20 2.81351 0.00003 0.00000 -0.00112 -0.00117 2.81234 R21 2.06519 -0.00001 0.00000 -0.00047 -0.00047 2.06472 R22 2.81135 -0.00013 0.00000 0.00090 0.00081 2.81216 R23 2.06394 0.00003 0.00000 0.00037 0.00057 2.06452 R24 2.30646 0.00001 0.00000 0.00001 0.00001 2.30647 R25 2.66421 -0.00006 0.00000 -0.00033 -0.00028 2.66393 R26 2.30642 0.00003 0.00000 0.00006 0.00006 2.30648 R27 2.66359 0.00015 0.00000 0.00024 0.00023 2.66383 A1 1.98265 -0.00016 0.00000 -0.00137 -0.00145 1.98120 A2 1.87298 0.00010 0.00000 0.00020 0.00024 1.87322 A3 1.92597 -0.00011 0.00000 -0.00150 -0.00162 1.92435 A4 1.90511 -0.00002 0.00000 0.00010 0.00016 1.90527 A5 1.91689 0.00019 0.00000 0.00304 0.00308 1.91998 A6 1.85528 0.00001 0.00000 -0.00049 -0.00041 1.85487 A7 2.09080 -0.00013 0.00000 -0.00152 -0.00143 2.08937 A8 2.02121 -0.00003 0.00000 0.00103 0.00102 2.02223 A9 1.74327 0.00018 0.00000 -0.00204 -0.00220 1.74107 A10 2.20559 0.00017 0.00000 -0.00339 -0.00391 2.20168 A11 2.10287 0.00017 0.00000 -0.00041 -0.00044 2.10243 A12 1.61201 -0.00014 0.00000 0.00661 0.00660 1.61861 A13 1.42596 0.00001 0.00000 0.02135 0.02146 1.44742 A14 1.70562 -0.00005 0.00000 -0.00253 -0.00247 1.70315 A15 1.43463 -0.00013 0.00000 -0.01684 -0.01670 1.41792 A16 2.08748 -0.00012 0.00000 0.00128 0.00133 2.08882 A17 2.02529 -0.00016 0.00000 -0.00303 -0.00305 2.02224 A18 1.73749 0.00019 0.00000 0.00485 0.00460 1.74208 A19 2.09763 0.00030 0.00000 0.00499 0.00496 2.10259 A20 1.63256 -0.00030 0.00000 -0.01305 -0.01307 1.61950 A21 1.70133 0.00006 0.00000 0.00067 0.00089 1.70222 A22 1.97943 -0.00018 0.00000 0.00185 0.00173 1.98116 A23 1.90612 -0.00002 0.00000 -0.00112 -0.00104 1.90508 A24 1.91976 0.00016 0.00000 0.00059 0.00059 1.92036 A25 1.87378 0.00006 0.00000 -0.00097 -0.00089 1.87288 A26 1.92493 0.00000 0.00000 -0.00074 -0.00074 1.92419 A27 1.85502 -0.00002 0.00000 0.00023 0.00021 1.85523 A28 1.87062 -0.00008 0.00000 -0.00371 -0.00428 1.86634 A29 2.10889 -0.00023 0.00000 -0.00112 -0.00109 2.10780 A30 2.06063 0.00024 0.00000 0.00115 0.00112 2.06175 A31 2.10079 -0.00001 0.00000 0.00021 0.00021 2.10100 A32 2.05967 0.00042 0.00000 0.00156 0.00148 2.06116 A33 2.11434 -0.00079 0.00000 -0.00579 -0.00576 2.10859 A34 2.09699 0.00037 0.00000 0.00387 0.00389 2.10088 A35 1.87299 0.00019 0.00000 0.00227 0.00181 1.87481 A36 1.75931 -0.00018 0.00000 -0.02050 -0.02046 1.73886 A37 1.56206 -0.00008 0.00000 0.00219 0.00252 1.56458 A38 1.86575 -0.00005 0.00000 0.00143 0.00146 1.86721 A39 2.19984 -0.00014 0.00000 -0.00096 -0.00101 2.19883 A40 2.09403 0.00023 0.00000 0.00723 0.00717 2.10120 A41 1.87614 -0.00023 0.00000 -0.00046 -0.00078 1.87536 A42 1.72231 -0.00001 0.00000 0.01549 0.01536 1.73767 A43 1.86836 0.00021 0.00000 -0.00117 -0.00113 1.86723 A44 2.19825 -0.00004 0.00000 0.00039 0.00042 2.19867 A45 2.10608 -0.00016 0.00000 -0.00407 -0.00410 2.10198 A46 1.61193 0.00008 0.00000 0.00034 -0.00013 1.61180 A47 1.59374 -0.00005 0.00000 -0.03384 -0.03361 1.56013 A48 1.49207 -0.00007 0.00000 0.04385 0.04397 1.53605 A49 2.35384 -0.00004 0.00000 -0.00004 -0.00016 2.35368 A50 1.90309 -0.00010 0.00000 0.00035 0.00026 1.90334 A51 2.02625 0.00014 0.00000 -0.00030 -0.00009 2.02616 A52 2.35310 0.00002 0.00000 0.00042 0.00045 2.35355 A53 1.90397 -0.00006 0.00000 -0.00059 -0.00066 1.90331 A54 2.02610 0.00003 0.00000 0.00019 0.00022 2.02632 A55 1.88327 0.00000 0.00000 0.00021 0.00025 1.88352 D1 -0.55882 0.00012 0.00000 -0.01275 -0.01271 -0.57154 D2 2.96928 0.00005 0.00000 -0.01027 -0.01035 2.95893 D3 1.16045 0.00003 0.00000 -0.00657 -0.00662 1.15383 D4 1.22880 0.00015 0.00000 0.01433 0.01425 1.24305 D5 1.54859 0.00006 0.00000 -0.01334 -0.01325 1.53534 D6 -1.20649 -0.00001 0.00000 -0.01086 -0.01089 -1.21738 D7 -3.01532 -0.00003 0.00000 -0.00716 -0.00716 -3.02248 D8 -2.94697 0.00009 0.00000 0.01374 0.01371 -2.93326 D9 -2.72022 0.00007 0.00000 -0.01459 -0.01445 -2.73466 D10 0.80789 0.00000 0.00000 -0.01211 -0.01208 0.79580 D11 -1.00094 -0.00002 0.00000 -0.00841 -0.00836 -1.00930 D12 -0.93259 0.00010 0.00000 0.01249 0.01251 -0.92008 D13 -0.02379 0.00005 0.00000 0.02047 0.02045 -0.00333 D14 2.06508 0.00000 0.00000 0.01965 0.01971 2.08480 D15 -2.18858 0.00006 0.00000 0.01962 0.01970 -2.16888 D16 -2.11303 0.00005 0.00000 0.02103 0.02098 -2.09205 D17 -0.02416 -0.00001 0.00000 0.02022 0.02024 -0.00392 D18 2.00536 0.00005 0.00000 0.02019 0.02023 2.02559 D19 2.14253 -0.00006 0.00000 0.01985 0.01964 2.16217 D20 -2.05178 -0.00011 0.00000 0.01903 0.01890 -2.03288 D21 -0.02226 -0.00006 0.00000 0.01900 0.01889 -0.00338 D22 0.70516 -0.00005 0.00000 0.03315 0.03315 0.73830 D23 -1.49377 0.00010 0.00000 0.03379 0.03395 -1.45982 D24 2.73062 0.00002 0.00000 0.03235 0.03238 2.76300 D25 -2.71269 0.00005 0.00000 0.00131 0.00117 -2.71152 D26 0.60001 0.00000 0.00000 -0.00036 -0.00040 0.59961 D27 0.02413 0.00006 0.00000 -0.00099 -0.00099 0.02314 D28 -2.94636 0.00002 0.00000 -0.00265 -0.00256 -2.94892 D29 1.77631 -0.00005 0.00000 0.00000 0.00005 1.77636 D30 -1.19418 -0.00010 0.00000 -0.00166 -0.00152 -1.19570 D31 1.34735 -0.00013 0.00000 -0.00730 -0.00707 1.34028 D32 -1.62314 -0.00017 0.00000 -0.00897 -0.00863 -1.63177 D33 -1.03152 -0.00023 0.00000 -0.03889 -0.03892 -1.07043 D34 0.90658 -0.00007 0.00000 -0.03416 -0.03423 0.87235 D35 1.07677 -0.00037 0.00000 -0.03926 -0.03922 1.03755 D36 3.01487 -0.00021 0.00000 -0.03452 -0.03454 2.98033 D37 -3.09111 -0.00023 0.00000 -0.03879 -0.03879 -3.12990 D38 -1.15302 -0.00007 0.00000 -0.03405 -0.03410 -1.18712 D39 0.59443 -0.00023 0.00000 -0.01785 -0.01785 0.57658 D40 -1.51280 -0.00013 0.00000 -0.01693 -0.01700 -1.52980 D41 2.75641 -0.00015 0.00000 -0.01627 -0.01636 2.74005 D42 -2.94672 -0.00008 0.00000 -0.00824 -0.00817 -2.95489 D43 1.22923 0.00002 0.00000 -0.00732 -0.00732 1.22192 D44 -0.78474 0.00000 0.00000 -0.00667 -0.00668 -0.79142 D45 -1.14475 0.00004 0.00000 -0.00572 -0.00555 -1.15030 D46 3.03120 0.00014 0.00000 -0.00480 -0.00470 3.02650 D47 1.01723 0.00012 0.00000 -0.00415 -0.00406 1.01316 D48 -0.60433 0.00003 0.00000 0.00414 0.00414 -0.60019 D49 2.70414 -0.00003 0.00000 0.00619 0.00631 2.71045 D50 2.95353 -0.00002 0.00000 -0.00397 -0.00410 2.94943 D51 -0.02119 -0.00007 0.00000 -0.00192 -0.00193 -0.02312 D52 1.19478 0.00004 0.00000 0.00225 0.00195 1.19673 D53 -1.77994 -0.00001 0.00000 0.00431 0.00412 -1.77582 D54 1.11319 0.00001 0.00000 -0.03994 -0.03993 1.07325 D55 -0.83604 0.00008 0.00000 -0.03383 -0.03378 -0.86982 D56 -2.93859 -0.00012 0.00000 -0.03960 -0.03961 -2.97820 D57 -0.99548 0.00017 0.00000 -0.03906 -0.03904 -1.03452 D58 -2.94471 0.00024 0.00000 -0.03295 -0.03289 -2.97759 D59 1.23593 0.00004 0.00000 -0.03872 -0.03872 1.19721 D60 -3.10868 -0.00009 0.00000 -0.04177 -0.04178 3.13273 D61 1.22528 -0.00002 0.00000 -0.03565 -0.03562 1.18966 D62 -0.87727 -0.00023 0.00000 -0.04143 -0.04145 -0.91873 D63 -0.01317 -0.00015 0.00000 -0.05358 -0.05348 -0.06666 D64 -2.36945 -0.00011 0.00000 -0.05081 -0.05116 -2.42061 D65 1.88785 -0.00025 0.00000 -0.05253 -0.05217 1.83568 D66 -0.00589 -0.00002 0.00000 0.00508 0.00512 -0.00077 D67 2.97055 -0.00008 0.00000 0.00209 0.00201 2.97256 D68 -2.97721 -0.00004 0.00000 0.00356 0.00370 -2.97351 D69 -0.00077 -0.00010 0.00000 0.00057 0.00058 -0.00018 D70 -0.04683 0.00016 0.00000 0.04493 0.04491 -0.00192 D71 -1.88291 0.00017 0.00000 0.02820 0.02842 -1.85449 D72 1.75051 0.00019 0.00000 0.03947 0.03950 1.79001 D73 1.82852 0.00001 0.00000 0.02338 0.02323 1.85176 D74 -0.00756 0.00003 0.00000 0.00665 0.00674 -0.00082 D75 -2.65732 0.00004 0.00000 0.01791 0.01782 -2.63950 D76 -1.83486 0.00017 0.00000 0.04065 0.04058 -1.79428 D77 2.61224 0.00019 0.00000 0.02392 0.02409 2.63633 D78 -0.03752 0.00021 0.00000 0.03518 0.03516 -0.00235 D79 -1.20074 0.00012 0.00000 -0.00380 -0.00407 -1.20481 D80 1.94719 0.00014 0.00000 -0.00716 -0.00765 1.93954 D81 3.12766 0.00001 0.00000 0.00154 0.00168 3.12934 D82 -0.00760 0.00003 0.00000 -0.00182 -0.00190 -0.00950 D83 0.47001 -0.00002 0.00000 -0.01169 -0.01170 0.45831 D84 -2.66525 0.00000 0.00000 -0.01505 -0.01528 -2.68053 D85 -0.42226 0.00007 0.00000 0.03192 0.03214 -0.39012 D86 1.22195 0.00008 0.00000 -0.01564 -0.01551 1.20644 D87 -1.92394 0.00012 0.00000 -0.01460 -0.01435 -1.93829 D88 1.52206 -0.00012 0.00000 0.03711 0.03700 1.55906 D89 -3.11691 -0.00011 0.00000 -0.01045 -0.01066 -3.12757 D90 0.02038 -0.00007 0.00000 -0.00941 -0.00950 0.01088 D91 -2.08011 -0.00010 0.00000 0.02802 0.02813 -2.05198 D92 -0.43589 -0.00010 0.00000 -0.01955 -0.01953 -0.45543 D93 2.70140 -0.00006 0.00000 -0.01850 -0.01837 2.68303 D94 -1.61230 0.00002 0.00000 -0.00720 -0.00671 -1.61901 D95 -0.02509 0.00009 0.00000 0.00822 0.00827 -0.01682 D96 3.11310 0.00013 0.00000 0.00905 0.00919 3.12229 D97 0.02037 -0.00008 0.00000 -0.00407 -0.00406 0.01631 D98 -3.11622 -0.00006 0.00000 -0.00673 -0.00689 -3.12311 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.106952 0.001800 NO RMS Displacement 0.024556 0.001200 NO Predicted change in Energy=-7.848772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631112 0.868654 -0.159442 2 6 0 0.379307 0.241515 -0.668250 3 6 0 0.225327 2.938915 -0.447749 4 6 0 1.543843 2.382979 -0.033219 5 1 0 1.840738 0.424683 0.854049 6 1 0 2.501090 0.586737 -0.812925 7 1 0 1.707007 2.674108 1.042364 8 1 0 2.371693 2.866514 -0.619929 9 6 0 -0.855338 0.805360 -0.349057 10 1 0 -1.769205 0.194017 -0.346999 11 6 0 -0.935028 2.195168 -0.235868 12 1 0 -1.912399 2.690286 -0.143871 13 1 0 0.175855 4.035488 -0.547929 14 1 0 0.452739 -0.822958 -0.944749 15 6 0 0.271625 2.461803 -2.564204 16 6 0 0.349670 1.058365 -2.678980 17 6 0 1.739942 0.733156 -3.098410 18 6 0 1.614196 3.001714 -2.911789 19 1 0 -0.624103 3.069321 -2.713791 20 1 0 -0.475496 0.388202 -2.931027 21 8 0 2.344065 -0.296659 -3.351830 22 8 0 2.099346 4.119113 -2.987653 23 8 0 2.476957 1.929117 -3.215526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489699 0.000000 3 C 2.518994 2.710774 0.000000 4 C 1.522080 2.518984 1.489760 0.000000 5 H 1.126152 2.118189 3.259692 2.170326 0.000000 6 H 1.124002 2.154547 3.293204 2.179622 1.800314 7 H 2.170198 3.256761 2.118002 1.126169 2.261252 8 H 2.179898 3.295840 2.154478 1.123997 2.901217 9 C 2.494473 1.394329 2.393665 2.888721 2.976778 10 H 3.471666 2.172915 3.394521 3.983253 3.811485 11 C 2.889732 2.393991 1.394445 2.494222 3.468057 12 H 3.984351 3.394609 2.173484 3.471641 4.496092 13 H 3.506783 3.801329 1.102250 2.206151 4.216075 14 H 2.206087 1.102246 3.801370 3.507054 2.592070 15 C 3.188920 2.921630 2.170060 2.833839 4.277433 16 C 2.833047 2.170520 2.920671 3.190721 3.886789 17 C 2.944103 2.828201 3.766355 3.486513 3.965760 18 C 3.482190 3.765251 2.829203 2.945157 4.568801 19 H 4.056308 3.631468 2.423527 3.515185 5.079276 20 H 3.514302 2.423297 3.628217 4.056373 4.437688 21 O 3.472405 3.369199 4.836493 4.339815 4.296869 22 O 4.333994 4.834659 3.369855 3.471516 5.336137 23 O 3.343604 3.706313 3.708115 3.347204 4.385150 6 7 8 9 10 6 H 0.000000 7 H 2.903409 0.000000 8 H 2.291588 1.800567 0.000000 9 C 3.395377 3.463219 3.838679 0.000000 10 H 4.313553 4.490571 4.935967 1.099498 0.000000 11 C 3.837572 2.973820 3.395970 1.396685 2.170900 12 H 4.934718 3.808873 4.314062 2.170812 2.508610 13 H 4.167832 2.593609 2.488652 3.396562 4.310513 14 H 2.490052 4.213226 4.171342 2.171942 2.515667 15 C 3.399025 3.887509 2.890378 2.986759 3.771450 16 C 2.886728 4.278012 3.405535 2.635261 3.267241 17 C 2.413344 4.573225 3.330646 3.781486 4.491664 18 C 3.320230 3.968786 2.417582 4.182125 5.090060 19 H 4.420787 4.438352 3.660626 3.281914 3.896195 20 H 3.658667 5.077058 4.426025 2.642891 2.896306 21 O 2.692783 5.342306 4.179678 4.524076 5.117495 22 O 4.167556 4.299186 2.692451 5.164621 6.111065 23 O 2.752283 4.390610 2.761688 4.536923 5.410074 11 12 13 14 15 11 C 0.000000 12 H 1.099481 0.000000 13 H 2.172146 2.516671 0.000000 14 H 3.396689 4.310240 4.882481 0.000000 15 C 2.635954 3.268054 2.559496 3.666755 0.000000 16 C 2.985225 3.769204 3.665358 2.560772 1.410285 17 C 4.181757 5.089131 4.456088 2.952396 2.330140 18 C 3.782805 4.493910 2.953870 4.454923 1.488226 19 H 2.645926 2.899632 2.502872 4.408961 1.092604 20 H 3.277221 3.890053 4.405236 2.504762 2.234406 21 O 5.164384 6.109854 5.597364 3.106146 3.538993 22 O 4.525628 5.120814 3.107903 5.595430 2.503308 23 O 4.537707 5.411181 4.104624 4.102171 2.360395 16 17 18 19 20 16 C 0.000000 17 C 1.488132 0.000000 18 C 2.330200 2.279692 0.000000 19 H 2.234590 3.345790 2.248056 0.000000 20 H 1.092495 2.248372 3.346286 2.694007 0.000000 21 O 2.503282 1.220534 3.406700 4.532872 2.931899 22 O 3.539043 3.406779 1.220536 2.931593 4.533510 23 O 2.360389 1.409692 1.409636 3.341912 3.342505 21 22 23 21 O 0.000000 22 O 4.437516 0.000000 23 O 2.233901 2.233965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963306 0.758947 1.439714 2 6 0 1.369198 1.356048 0.136669 3 6 0 1.372138 -1.354720 0.131816 4 6 0 0.967384 -0.763127 1.437793 5 1 0 1.687367 1.129587 2.218546 6 1 0 -0.049250 1.140404 1.744020 7 1 0 1.696530 -1.131639 2.212907 8 1 0 -0.041934 -1.151172 1.744498 9 6 0 2.306465 0.701333 -0.661476 10 1 0 2.914857 1.259543 -1.387532 11 6 0 2.307855 -0.695348 -0.664512 12 1 0 2.917253 -1.249060 -1.393138 13 1 0 1.214531 -2.440529 0.026289 14 1 0 1.209778 2.441943 0.034866 15 6 0 -0.291819 -0.704773 -1.100247 16 6 0 -0.292150 0.705512 -1.099406 17 6 0 -1.425648 1.139435 -0.238342 18 6 0 -1.424486 -1.140256 -0.238716 19 1 0 0.065594 -1.346171 -1.909349 20 1 0 0.066869 1.347835 -1.906916 21 8 0 -1.887645 2.217998 0.097759 22 8 0 -1.884683 -2.219517 0.097619 23 8 0 -2.077054 -0.000861 0.274128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202077 0.8808202 0.6753723 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5620785418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.009807 -0.000061 0.005249 Ang= 1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192550587E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9989 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 0.000042081 0.000024538 0.000046494 2 6 0.000040220 -0.000029095 -0.000056046 3 6 -0.000061413 0.000100272 -0.000043214 4 6 -0.000021915 -0.000000615 0.000010522 5 1 -0.000012900 0.000008089 0.000011815 6 1 0.000017303 -0.000042908 0.000008343 7 1 0.000012385 0.000012239 -0.000003637 8 1 0.000000100 -0.000001694 -0.000008323 9 6 -0.000106562 -0.000016934 -0.000021218 10 1 0.000005951 -0.000025663 0.000008058 11 6 0.000042715 -0.000028067 -0.000024438 12 1 0.000040324 0.000059862 -0.000000920 13 1 0.000016868 0.000005528 0.000007674 14 1 0.000029376 -0.000004321 -0.000020291 15 6 -0.000003413 -0.000118172 0.000080557 16 6 0.000011626 0.000143543 0.000048759 17 6 0.000016757 0.000031619 -0.000042090 18 6 0.000009938 -0.000041997 0.000023711 19 1 -0.000004705 -0.000027531 0.000033247 20 1 -0.000021024 -0.000027779 -0.000058350 21 8 -0.000003944 -0.000017669 0.000011814 22 8 -0.000003818 -0.000003519 -0.000005230 23 8 -0.000045947 0.000000275 -0.000007236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143543 RMS 0.000040033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091165 RMS 0.000020434 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 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 --- -0.10217 0.00073 0.00290 0.00501 0.00704 Eigenvalues --- 0.01041 0.01390 0.01515 0.01607 0.01917 Eigenvalues --- 0.02001 0.02148 0.02309 0.02812 0.02957 Eigenvalues --- 0.03090 0.03145 0.03391 0.03499 0.03589 Eigenvalues --- 0.03626 0.03862 0.04159 0.04254 0.04299 Eigenvalues --- 0.04408 0.05071 0.05348 0.06811 0.07121 Eigenvalues --- 0.07752 0.08696 0.09125 0.09728 0.10358 Eigenvalues --- 0.10989 0.11252 0.14298 0.15090 0.22379 Eigenvalues --- 0.26052 0.26688 0.28868 0.30263 0.30935 Eigenvalues --- 0.31584 0.31833 0.32224 0.32263 0.32797 Eigenvalues --- 0.32960 0.34224 0.34816 0.36606 0.37245 Eigenvalues --- 0.37327 0.38887 0.47072 0.49893 0.50255 Eigenvalues --- 0.70398 1.18900 1.19905 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55313 0.47256 0.21724 -0.21569 0.19349 R5 D91 D75 R19 D72 1 -0.16552 0.15877 -0.15274 -0.14674 -0.13338 RFO step: Lambda0=2.412103120D-08 Lambda=-1.39288789D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241606 RMS(Int)= 0.00000416 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81512 0.00004 0.00000 0.00008 0.00008 2.81521 R2 2.87632 0.00003 0.00000 -0.00001 -0.00001 2.87631 R3 2.12812 0.00001 0.00000 0.00006 0.00006 2.12818 R4 2.12406 0.00002 0.00000 0.00003 0.00003 2.12409 R5 2.63490 0.00007 0.00000 0.00027 0.00027 2.63517 R6 2.08294 0.00001 0.00000 0.00000 0.00000 2.08295 R7 4.10169 -0.00003 0.00000 -0.00059 -0.00059 4.10109 R8 4.57937 0.00001 0.00000 -0.00049 -0.00049 4.57888 R9 2.81524 0.00001 0.00000 -0.00004 -0.00004 2.81520 R10 2.63512 -0.00004 0.00000 -0.00004 -0.00004 2.63508 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10082 -0.00006 0.00000 0.00027 0.00027 4.10109 R13 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12814 R14 2.12405 0.00000 0.00000 0.00004 0.00004 2.12409 R15 4.56056 0.00002 0.00000 0.00566 0.00566 4.56622 R16 2.07775 0.00001 0.00000 -0.00006 -0.00006 2.07769 R17 2.63935 0.00005 0.00000 0.00041 0.00041 2.63976 R18 2.07772 -0.00001 0.00000 -0.00001 -0.00001 2.07771 R19 2.66505 -0.00009 0.00000 -0.00008 -0.00008 2.66498 R20 2.81234 -0.00001 0.00000 -0.00009 -0.00009 2.81225 R21 2.06472 -0.00002 0.00000 -0.00005 -0.00005 2.06467 R22 2.81216 0.00000 0.00000 0.00010 0.00010 2.81226 R23 2.06452 0.00004 0.00000 0.00017 0.00017 2.06469 R24 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R25 2.66393 -0.00005 0.00000 -0.00013 -0.00013 2.66380 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66383 -0.00003 0.00000 -0.00001 -0.00001 2.66381 A1 1.98120 0.00000 0.00000 0.00007 0.00007 1.98127 A2 1.87322 0.00001 0.00000 -0.00035 -0.00035 1.87287 A3 1.92435 -0.00002 0.00000 -0.00012 -0.00012 1.92423 A4 1.90527 0.00000 0.00000 -0.00026 -0.00026 1.90500 A5 1.91998 0.00001 0.00000 0.00047 0.00048 1.92046 A6 1.85487 0.00000 0.00000 0.00017 0.00017 1.85504 A7 2.08937 0.00000 0.00000 -0.00042 -0.00042 2.08895 A8 2.02223 -0.00001 0.00000 -0.00014 -0.00014 2.02209 A9 1.74107 0.00001 0.00000 0.00068 0.00068 1.74174 A10 2.20168 0.00001 0.00000 0.00060 0.00059 2.20227 A11 2.10243 0.00001 0.00000 0.00042 0.00042 2.10285 A12 1.61861 -0.00002 0.00000 0.00014 0.00014 1.61875 A13 1.44742 -0.00001 0.00000 0.00106 0.00106 1.44848 A14 1.70315 0.00000 0.00000 -0.00045 -0.00045 1.70270 A15 1.41792 0.00000 0.00000 -0.00115 -0.00115 1.41677 A16 2.08882 0.00001 0.00000 0.00042 0.00042 2.08924 A17 2.02224 -0.00001 0.00000 0.00000 0.00000 2.02224 A18 1.74208 0.00000 0.00000 -0.00052 -0.00052 1.74157 A19 2.10259 0.00000 0.00000 -0.00013 -0.00013 2.10246 A20 1.61950 -0.00003 0.00000 -0.00068 -0.00068 1.61881 A21 1.70222 0.00003 0.00000 0.00045 0.00045 1.70267 A22 1.98116 0.00000 0.00000 0.00010 0.00010 1.98125 A23 1.90508 0.00001 0.00000 0.00013 0.00013 1.90521 A24 1.92036 -0.00001 0.00000 -0.00014 -0.00014 1.92022 A25 1.87288 0.00000 0.00000 0.00024 0.00024 1.87312 A26 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92418 A27 1.85523 0.00000 0.00000 -0.00033 -0.00033 1.85490 A28 1.86634 -0.00001 0.00000 -0.00299 -0.00299 1.86335 A29 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A30 2.06175 -0.00004 0.00000 -0.00037 -0.00037 2.06138 A31 2.10100 0.00005 0.00000 0.00045 0.00045 2.10145 A32 2.06116 0.00004 0.00000 0.00034 0.00034 2.06149 A33 2.10859 -0.00009 0.00000 -0.00072 -0.00072 2.10787 A34 2.10088 0.00005 0.00000 0.00039 0.00039 2.10127 A35 1.87481 0.00006 0.00000 -0.00003 -0.00003 1.87478 A36 1.73886 -0.00002 0.00000 -0.00059 -0.00059 1.73826 A37 1.56458 -0.00003 0.00000 0.00026 0.00026 1.56485 A38 1.86721 -0.00001 0.00000 0.00000 0.00001 1.86722 A39 2.19883 0.00000 0.00000 -0.00009 -0.00009 2.19874 A40 2.10120 0.00001 0.00000 0.00025 0.00025 2.10144 A41 1.87536 -0.00001 0.00000 0.00019 0.00019 1.87554 A42 1.73767 0.00000 0.00000 0.00037 0.00037 1.73804 A43 1.86723 0.00002 0.00000 -0.00002 -0.00002 1.86721 A44 2.19867 0.00001 0.00000 0.00009 0.00009 2.19875 A45 2.10198 -0.00003 0.00000 -0.00034 -0.00034 2.10164 A46 1.61180 0.00001 0.00000 0.00046 0.00046 1.61226 A47 1.56013 0.00000 0.00000 -0.00389 -0.00389 1.55624 A48 1.53605 -0.00001 0.00000 0.00415 0.00416 1.54020 A49 2.35368 -0.00001 0.00000 -0.00007 -0.00007 2.35361 A50 1.90334 0.00000 0.00000 -0.00001 -0.00001 1.90334 A51 2.02616 0.00002 0.00000 0.00008 0.00008 2.02624 A52 2.35355 -0.00001 0.00000 0.00000 0.00000 2.35355 A53 1.90331 0.00002 0.00000 0.00002 0.00002 1.90333 A54 2.02632 -0.00001 0.00000 -0.00002 -0.00002 2.02630 A55 1.88352 -0.00002 0.00000 0.00000 0.00000 1.88352 D1 -0.57154 -0.00001 0.00000 -0.00358 -0.00358 -0.57511 D2 2.95893 -0.00001 0.00000 -0.00330 -0.00330 2.95564 D3 1.15383 -0.00002 0.00000 -0.00311 -0.00311 1.15072 D4 1.24305 -0.00001 0.00000 -0.00195 -0.00195 1.24110 D5 1.53534 0.00000 0.00000 -0.00411 -0.00411 1.53123 D6 -1.21738 -0.00001 0.00000 -0.00383 -0.00383 -1.22120 D7 -3.02248 -0.00001 0.00000 -0.00364 -0.00364 -3.02612 D8 -2.93326 0.00000 0.00000 -0.00248 -0.00248 -2.93574 D9 -2.73466 0.00000 0.00000 -0.00416 -0.00417 -2.73883 D10 0.79580 -0.00001 0.00000 -0.00388 -0.00388 0.79192 D11 -1.00930 -0.00002 0.00000 -0.00369 -0.00370 -1.01299 D12 -0.92008 -0.00001 0.00000 -0.00254 -0.00254 -0.92261 D13 -0.00333 0.00001 0.00000 0.00497 0.00497 0.00163 D14 2.08480 0.00001 0.00000 0.00542 0.00542 2.09022 D15 -2.16888 0.00001 0.00000 0.00501 0.00502 -2.16387 D16 -2.09205 0.00000 0.00000 0.00555 0.00555 -2.08650 D17 -0.00392 0.00001 0.00000 0.00601 0.00601 0.00209 D18 2.02559 0.00001 0.00000 0.00560 0.00560 2.03119 D19 2.16217 -0.00001 0.00000 0.00523 0.00523 2.16740 D20 -2.03288 0.00000 0.00000 0.00569 0.00569 -2.02720 D21 -0.00338 0.00000 0.00000 0.00528 0.00528 0.00190 D22 0.73830 0.00000 0.00000 0.00398 0.00398 0.74228 D23 -1.45982 0.00001 0.00000 0.00363 0.00363 -1.45618 D24 2.76300 0.00000 0.00000 0.00360 0.00360 2.76660 D25 -2.71152 0.00000 0.00000 0.00062 0.00062 -2.71090 D26 0.59961 0.00000 0.00000 0.00011 0.00011 0.59972 D27 0.02314 0.00001 0.00000 0.00019 0.00019 0.02333 D28 -2.94892 0.00000 0.00000 -0.00032 -0.00032 -2.94924 D29 1.77636 0.00000 0.00000 -0.00018 -0.00018 1.77618 D30 -1.19570 0.00000 0.00000 -0.00069 -0.00069 -1.19639 D31 1.34028 -0.00001 0.00000 -0.00063 -0.00063 1.33965 D32 -1.63177 -0.00001 0.00000 -0.00114 -0.00114 -1.63291 D33 -1.07043 0.00000 0.00000 -0.00186 -0.00186 -1.07230 D34 0.87235 0.00001 0.00000 -0.00167 -0.00168 0.87067 D35 1.03755 0.00000 0.00000 -0.00215 -0.00215 1.03539 D36 2.98033 0.00001 0.00000 -0.00196 -0.00197 2.97836 D37 -3.12990 0.00001 0.00000 -0.00176 -0.00176 -3.13166 D38 -1.18712 0.00002 0.00000 -0.00157 -0.00157 -1.18869 D39 0.57658 -0.00001 0.00000 -0.00379 -0.00379 0.57279 D40 -1.52980 -0.00002 0.00000 -0.00417 -0.00417 -1.53397 D41 2.74005 -0.00002 0.00000 -0.00390 -0.00390 2.73614 D42 -2.95489 0.00000 0.00000 -0.00302 -0.00302 -2.95791 D43 1.22192 -0.00001 0.00000 -0.00341 -0.00341 1.21851 D44 -0.79142 -0.00001 0.00000 -0.00314 -0.00314 -0.79456 D45 -1.15030 0.00003 0.00000 -0.00278 -0.00278 -1.15308 D46 3.02650 0.00002 0.00000 -0.00317 -0.00317 3.02334 D47 1.01316 0.00002 0.00000 -0.00290 -0.00290 1.01027 D48 -0.60019 0.00000 0.00000 0.00039 0.00039 -0.59980 D49 2.71045 0.00000 0.00000 0.00029 0.00029 2.71074 D50 2.94943 -0.00001 0.00000 -0.00045 -0.00045 2.94898 D51 -0.02312 -0.00001 0.00000 -0.00055 -0.00055 -0.02367 D52 1.19673 -0.00002 0.00000 -0.00054 -0.00054 1.19619 D53 -1.77582 -0.00002 0.00000 -0.00064 -0.00064 -1.77646 D54 1.07325 -0.00001 0.00000 -0.00217 -0.00217 1.07108 D55 -0.86982 -0.00001 0.00000 -0.00193 -0.00193 -0.87175 D56 -2.97820 -0.00001 0.00000 -0.00217 -0.00217 -2.98037 D57 -1.03452 -0.00001 0.00000 -0.00237 -0.00237 -1.03689 D58 -2.97759 -0.00001 0.00000 -0.00212 -0.00212 -2.97972 D59 1.19721 -0.00001 0.00000 -0.00237 -0.00237 1.19484 D60 3.13273 -0.00001 0.00000 -0.00217 -0.00217 3.13056 D61 1.18966 -0.00001 0.00000 -0.00193 -0.00193 1.18773 D62 -0.91873 -0.00001 0.00000 -0.00217 -0.00217 -0.92090 D63 -0.06666 -0.00001 0.00000 -0.00515 -0.00514 -0.07180 D64 -2.42061 0.00000 0.00000 -0.00490 -0.00491 -2.42551 D65 1.83568 -0.00001 0.00000 -0.00503 -0.00503 1.83065 D66 -0.00077 0.00000 0.00000 0.00137 0.00137 0.00060 D67 2.97256 -0.00001 0.00000 0.00136 0.00136 2.97391 D68 -2.97351 0.00000 0.00000 0.00091 0.00091 -2.97260 D69 -0.00018 -0.00001 0.00000 0.00089 0.00089 0.00071 D70 -0.00192 0.00001 0.00000 0.00282 0.00282 0.00091 D71 -1.85449 0.00001 0.00000 0.00233 0.00234 -1.85216 D72 1.79001 0.00002 0.00000 0.00299 0.00299 1.79301 D73 1.85176 0.00001 0.00000 0.00215 0.00215 1.85391 D74 -0.00082 0.00001 0.00000 0.00166 0.00166 0.00084 D75 -2.63950 0.00002 0.00000 0.00232 0.00232 -2.63718 D76 -1.79428 0.00000 0.00000 0.00255 0.00255 -1.79174 D77 2.63633 0.00000 0.00000 0.00206 0.00206 2.63839 D78 -0.00235 0.00001 0.00000 0.00272 0.00272 0.00036 D79 -1.20481 0.00003 0.00000 -0.00194 -0.00194 -1.20675 D80 1.93954 0.00005 0.00000 -0.00158 -0.00159 1.93795 D81 3.12934 -0.00002 0.00000 -0.00167 -0.00167 3.12767 D82 -0.00950 0.00000 0.00000 -0.00132 -0.00132 -0.01082 D83 0.45831 -0.00001 0.00000 -0.00193 -0.00193 0.45638 D84 -2.68053 0.00000 0.00000 -0.00158 -0.00158 -2.68211 D85 -0.39012 -0.00001 0.00000 0.00273 0.00273 -0.38739 D86 1.20644 0.00000 0.00000 -0.00231 -0.00231 1.20413 D87 -1.93829 0.00000 0.00000 -0.00183 -0.00183 -1.94012 D88 1.55906 -0.00002 0.00000 0.00307 0.00307 1.56213 D89 -3.12757 -0.00001 0.00000 -0.00196 -0.00197 -3.12954 D90 0.01088 -0.00001 0.00000 -0.00148 -0.00148 0.00940 D91 -2.05198 -0.00001 0.00000 0.00260 0.00260 -2.04938 D92 -0.45543 0.00000 0.00000 -0.00244 -0.00244 -0.45786 D93 2.68303 0.00000 0.00000 -0.00196 -0.00196 2.68107 D94 -1.61901 0.00000 0.00000 -0.00127 -0.00126 -1.62027 D95 -0.01682 0.00001 0.00000 0.00065 0.00065 -0.01617 D96 3.12229 0.00001 0.00000 0.00103 0.00103 3.12333 D97 0.01631 0.00000 0.00000 0.00039 0.00039 0.01670 D98 -3.12311 0.00001 0.00000 0.00067 0.00066 -3.12244 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009449 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-6.844588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630055 0.866996 -0.157968 2 6 0 0.378435 0.240974 -0.668729 3 6 0 0.226448 2.938650 -0.447417 4 6 0 1.545146 2.381711 -0.034886 5 1 0 1.835738 0.424833 0.857155 6 1 0 2.501233 0.581749 -0.808430 7 1 0 1.711771 2.675163 1.039525 8 1 0 2.372262 2.862693 -0.624764 9 6 0 -0.856122 0.805549 -0.349865 10 1 0 -1.770374 0.194834 -0.348616 11 6 0 -0.934294 2.195562 -0.235471 12 1 0 -1.910888 2.692009 -0.142425 13 1 0 0.177513 4.035300 -0.546992 14 1 0 0.451721 -0.823317 -0.945975 15 6 0 0.270489 2.461605 -2.564081 16 6 0 0.350525 1.058326 -2.678940 17 6 0 1.741670 0.735053 -3.097153 18 6 0 1.611957 3.003500 -2.912632 19 1 0 -0.626355 3.067668 -2.712667 20 1 0 -0.473389 0.387005 -2.932396 21 8 0 2.347820 -0.294085 -3.348494 22 8 0 2.095000 4.121693 -2.990219 23 8 0 2.476581 1.932124 -3.215343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489743 0.000000 3 C 2.519056 2.711003 0.000000 4 C 1.522077 2.519072 1.489741 0.000000 5 H 1.126183 2.117985 3.257453 2.170150 0.000000 6 H 1.124019 2.154511 3.295446 2.179985 1.800467 7 H 2.170284 3.259017 2.118161 1.126161 2.261108 8 H 2.179811 3.294038 2.154469 1.124020 2.902947 9 C 2.494329 1.394471 2.394076 2.889565 2.974551 10 H 3.471464 2.173012 3.394936 3.984159 3.809308 11 C 2.889114 2.394031 1.394426 2.494495 3.464447 12 H 3.983615 3.394932 2.173030 3.471602 4.491821 13 H 3.507045 3.801591 1.102248 2.206134 4.213883 14 H 2.206034 1.102249 3.801540 3.506831 2.593195 15 C 3.190701 2.921508 2.170202 2.833365 4.278235 16 C 2.833568 2.170206 2.920738 3.188963 3.887305 17 C 2.944262 2.828386 3.764683 3.482468 3.967573 18 C 3.486137 3.766726 2.828626 2.944912 4.572843 19 H 4.057195 3.630080 2.423897 3.515176 5.078396 20 H 3.514587 2.423039 3.629846 4.055724 4.437815 21 O 3.470267 3.368369 4.833947 4.334070 4.297274 22 O 4.339455 4.836930 3.370003 3.473308 5.341936 23 O 3.346438 3.707755 3.706428 3.344399 4.389515 6 7 8 9 10 6 H 0.000000 7 H 2.901822 0.000000 8 H 2.291958 1.800353 0.000000 9 C 3.395910 3.466978 3.837952 0.000000 10 H 4.313671 4.494920 4.935095 1.099468 0.000000 11 C 3.838688 2.976120 3.395574 1.396902 2.171346 12 H 4.935947 3.810637 4.313601 2.171243 2.509610 13 H 4.170736 2.592480 2.489573 3.396845 4.310777 14 H 2.488700 4.215365 4.168732 2.172327 2.516183 15 C 3.404759 3.887013 2.887779 2.985720 3.769835 16 C 2.889892 4.277164 3.400411 2.635240 3.267146 17 C 2.416338 4.569138 3.322229 3.781678 4.492298 18 C 3.329167 3.967028 2.415001 4.182126 5.089494 19 H 4.425801 4.438450 3.659652 3.279148 3.892389 20 H 3.660264 5.078065 4.421756 2.644075 2.897416 21 O 2.691198 5.336263 4.169479 4.523961 5.118382 22 O 4.178089 4.298622 2.693944 5.165018 6.110598 23 O 2.759954 4.386450 2.754622 4.537295 5.410446 11 12 13 14 15 11 C 0.000000 12 H 1.099478 0.000000 13 H 2.172049 2.515855 0.000000 14 H 3.396982 4.311048 4.882677 0.000000 15 C 2.635281 3.267400 2.560041 3.666309 0.000000 16 C 2.985735 3.770519 3.665721 2.560077 1.410244 17 C 4.181280 5.089329 4.454384 2.952974 2.330133 18 C 3.781977 4.492384 2.952709 4.456278 1.488179 19 H 2.644220 2.897807 2.504529 4.407178 1.092575 20 H 3.279744 3.894019 4.407253 2.503314 2.234496 21 O 5.163481 6.110011 5.594839 3.106023 3.538988 22 O 4.524958 5.118698 3.107021 5.597538 2.503264 23 O 4.536861 5.410188 4.102336 4.103967 2.360367 16 17 18 19 20 16 C 0.000000 17 C 1.488184 0.000000 18 C 2.330134 2.279633 0.000000 19 H 2.234477 3.346112 2.248143 0.000000 20 H 1.092587 2.248281 3.345909 2.693999 0.000000 21 O 2.503299 1.220539 3.406690 4.533363 2.931935 22 O 3.538969 3.406701 1.220535 2.931515 4.532975 23 O 2.360373 1.409625 1.409629 3.342208 3.342121 21 22 23 21 O 0.000000 22 O 4.437497 0.000000 23 O 2.233901 2.233942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967065 0.762337 1.437889 2 6 0 1.372552 1.354306 0.132329 3 6 0 1.368522 -1.356691 0.136275 4 6 0 0.963605 -0.759735 1.439737 5 1 0 1.695496 1.131035 2.213606 6 1 0 -0.042561 1.150070 1.744055 7 1 0 1.688667 -1.130059 2.217801 8 1 0 -0.048440 -1.141880 1.744943 9 6 0 2.307860 0.694712 -0.664342 10 1 0 2.917071 1.249103 -1.392589 11 6 0 2.305986 -0.702186 -0.661979 12 1 0 2.914291 -1.260501 -1.387997 13 1 0 1.208503 -2.442477 0.034237 14 1 0 1.215166 2.440190 0.027272 15 6 0 -0.292755 -0.706056 -1.099285 16 6 0 -0.291034 0.704187 -1.100400 17 6 0 -1.423228 1.140942 -0.238964 18 6 0 -1.426729 -1.138689 -0.238119 19 1 0 0.064730 -1.348998 -1.907090 20 1 0 0.067723 1.344998 -1.909351 21 8 0 -1.882299 2.220695 0.097340 22 8 0 -1.889650 -2.216795 0.098179 23 8 0 -2.077014 0.002320 0.274015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201388 0.8809130 0.6754276 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5653312495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000921 -0.000008 0.000998 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196509128E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9989 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 0.000001668 -0.000006355 0.000053590 2 6 -0.000057238 0.000058569 -0.000047236 3 6 -0.000044709 -0.000001394 -0.000061068 4 6 0.000017893 0.000000631 0.000004120 5 1 0.000010106 -0.000006512 -0.000003409 6 1 -0.000007182 0.000012928 -0.000000570 7 1 -0.000009696 -0.000008115 0.000004868 8 1 0.000004892 0.000008971 0.000005394 9 6 0.000069975 0.000190885 0.000002037 10 1 -0.000004333 0.000010379 0.000008940 11 6 0.000017854 -0.000231400 -0.000017965 12 1 0.000003455 0.000001231 -0.000012735 13 1 0.000023349 0.000008876 0.000002234 14 1 -0.000006664 0.000001358 0.000001655 15 6 -0.000004194 -0.000083912 0.000031161 16 6 -0.000004236 0.000037484 0.000058694 17 6 -0.000004222 0.000001070 -0.000011809 18 6 0.000001358 0.000003289 0.000002976 19 1 -0.000005585 -0.000006039 0.000006834 20 1 0.000005307 0.000012049 -0.000014898 21 8 -0.000004398 -0.000011966 -0.000010888 22 8 0.000001977 0.000002285 0.000011318 23 8 -0.000005377 0.000005687 -0.000013242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231400 RMS 0.000043312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201506 RMS 0.000019463 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 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 --- -0.10132 0.00117 0.00267 0.00498 0.00746 Eigenvalues --- 0.01049 0.01377 0.01507 0.01601 0.01904 Eigenvalues --- 0.01995 0.02149 0.02354 0.02808 0.02939 Eigenvalues --- 0.03074 0.03166 0.03363 0.03438 0.03544 Eigenvalues --- 0.03602 0.03857 0.04160 0.04228 0.04283 Eigenvalues --- 0.04425 0.05051 0.05349 0.06846 0.07130 Eigenvalues --- 0.07749 0.08677 0.09213 0.09734 0.10332 Eigenvalues --- 0.10957 0.11291 0.14285 0.15082 0.22421 Eigenvalues --- 0.26091 0.26726 0.28907 0.30288 0.30987 Eigenvalues --- 0.31584 0.31838 0.32224 0.32261 0.32797 Eigenvalues --- 0.32978 0.34266 0.34830 0.36625 0.37245 Eigenvalues --- 0.37335 0.38893 0.47102 0.49965 0.50384 Eigenvalues --- 0.70434 1.18898 1.19903 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55169 0.47318 0.21627 -0.21563 0.19892 R5 D75 D91 R19 D72 1 -0.16574 -0.15420 0.15391 -0.14638 -0.13659 RFO step: Lambda0=5.981106259D-08 Lambda=-4.65805814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074355 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00000 0.00000 0.00002 0.00002 2.81523 R2 2.87631 -0.00002 0.00000 -0.00001 -0.00001 2.87630 R3 2.12818 0.00000 0.00000 -0.00003 -0.00003 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63517 -0.00006 0.00000 -0.00028 -0.00028 2.63489 R6 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R7 4.10109 -0.00003 0.00000 0.00080 0.00080 4.10190 R8 4.57888 -0.00001 0.00000 0.00062 0.00062 4.57950 R9 2.81520 0.00000 0.00000 0.00010 0.00010 2.81530 R10 2.63508 -0.00001 0.00000 -0.00016 -0.00016 2.63493 R11 2.08295 0.00001 0.00000 0.00002 0.00002 2.08296 R12 4.10109 -0.00005 0.00000 -0.00011 -0.00011 4.10098 R13 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R15 4.56622 0.00002 0.00000 -0.00088 -0.00088 4.56534 R16 2.07769 0.00000 0.00000 0.00005 0.00005 2.07774 R17 2.63976 -0.00020 0.00000 -0.00036 -0.00036 2.63940 R18 2.07771 0.00000 0.00000 0.00003 0.00003 2.07775 R19 2.66498 -0.00008 0.00000 -0.00027 -0.00027 2.66471 R20 2.81225 0.00000 0.00000 0.00004 0.00004 2.81229 R21 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R22 2.81226 0.00000 0.00000 -0.00003 -0.00003 2.81223 R23 2.06469 -0.00001 0.00000 -0.00004 -0.00004 2.06465 R24 2.30648 0.00001 0.00000 -0.00001 -0.00001 2.30648 R25 2.66380 0.00000 0.00000 0.00004 0.00004 2.66384 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66381 0.00000 0.00000 -0.00002 -0.00002 2.66379 A1 1.98127 -0.00001 0.00000 -0.00006 -0.00006 1.98122 A2 1.87287 0.00001 0.00000 0.00015 0.00015 1.87302 A3 1.92423 -0.00001 0.00000 -0.00013 -0.00013 1.92410 A4 1.90500 0.00000 0.00000 0.00012 0.00012 1.90512 A5 1.92046 0.00001 0.00000 -0.00003 -0.00003 1.92043 A6 1.85504 0.00000 0.00000 -0.00005 -0.00005 1.85499 A7 2.08895 0.00000 0.00000 0.00016 0.00016 2.08911 A8 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A9 1.74174 0.00002 0.00000 -0.00011 -0.00012 1.74163 A10 2.20227 0.00002 0.00000 -0.00018 -0.00018 2.20209 A11 2.10285 0.00001 0.00000 0.00001 0.00001 2.10286 A12 1.61875 -0.00001 0.00000 -0.00025 -0.00025 1.61850 A13 1.44848 -0.00001 0.00000 -0.00029 -0.00029 1.44819 A14 1.70270 0.00000 0.00000 -0.00009 -0.00009 1.70261 A15 1.41677 0.00000 0.00000 0.00002 0.00002 1.41679 A16 2.08924 -0.00001 0.00000 -0.00022 -0.00022 2.08902 A17 2.02224 -0.00002 0.00000 -0.00031 -0.00031 2.02193 A18 1.74157 0.00002 0.00000 0.00047 0.00047 1.74204 A19 2.10246 0.00002 0.00000 0.00050 0.00050 2.10296 A20 1.61881 -0.00002 0.00000 -0.00035 -0.00035 1.61846 A21 1.70267 0.00000 0.00000 -0.00001 -0.00001 1.70266 A22 1.98125 -0.00003 0.00000 0.00003 0.00003 1.98128 A23 1.90521 0.00000 0.00000 -0.00010 -0.00010 1.90510 A24 1.92022 0.00002 0.00000 0.00012 0.00012 1.92033 A25 1.87312 0.00001 0.00000 -0.00017 -0.00017 1.87295 A26 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A27 1.85490 0.00000 0.00000 0.00015 0.00015 1.85505 A28 1.86335 0.00000 0.00000 0.00108 0.00108 1.86442 A29 2.10779 0.00000 0.00000 0.00003 0.00003 2.10782 A30 2.06138 0.00003 0.00000 0.00019 0.00019 2.06157 A31 2.10145 -0.00003 0.00000 -0.00021 -0.00021 2.10124 A32 2.06149 0.00002 0.00000 0.00004 0.00004 2.06154 A33 2.10787 -0.00001 0.00000 -0.00007 -0.00007 2.10780 A34 2.10127 -0.00001 0.00000 0.00000 0.00000 2.10127 A35 1.87478 0.00001 0.00000 0.00040 0.00040 1.87517 A36 1.73826 -0.00001 0.00000 -0.00044 -0.00044 1.73782 A37 1.56485 0.00000 0.00000 -0.00032 -0.00032 1.56452 A38 1.86722 0.00001 0.00000 0.00005 0.00005 1.86727 A39 2.19874 -0.00001 0.00000 -0.00001 -0.00001 2.19873 A40 2.10144 0.00000 0.00000 0.00014 0.00014 2.10158 A41 1.87554 -0.00001 0.00000 -0.00039 -0.00039 1.87515 A42 1.73804 0.00000 0.00000 0.00016 0.00016 1.73821 A43 1.86721 0.00001 0.00000 0.00005 0.00005 1.86726 A44 2.19875 -0.00001 0.00000 0.00009 0.00009 2.19885 A45 2.10164 0.00000 0.00000 0.00000 0.00000 2.10164 A46 1.61226 0.00000 0.00000 -0.00031 -0.00031 1.61195 A47 1.55624 0.00001 0.00000 0.00105 0.00105 1.55729 A48 1.54020 0.00000 0.00000 -0.00086 -0.00086 1.53934 A49 2.35361 0.00000 0.00000 -0.00001 -0.00001 2.35359 A50 1.90334 -0.00001 0.00000 -0.00004 -0.00004 1.90330 A51 2.02624 0.00001 0.00000 0.00005 0.00005 2.02629 A52 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A53 1.90333 -0.00001 0.00000 -0.00005 -0.00005 1.90328 A54 2.02630 0.00001 0.00000 0.00004 0.00004 2.02634 A55 1.88352 -0.00001 0.00000 0.00000 0.00000 1.88352 D1 -0.57511 0.00000 0.00000 0.00137 0.00137 -0.57374 D2 2.95564 0.00001 0.00000 0.00088 0.00088 2.95652 D3 1.15072 0.00000 0.00000 0.00105 0.00105 1.15177 D4 1.24110 0.00000 0.00000 0.00095 0.00095 1.24205 D5 1.53123 0.00000 0.00000 0.00159 0.00159 1.53282 D6 -1.22120 0.00001 0.00000 0.00110 0.00110 -1.22010 D7 -3.02612 0.00000 0.00000 0.00127 0.00127 -3.02485 D8 -2.93574 0.00000 0.00000 0.00117 0.00117 -2.93457 D9 -2.73883 0.00001 0.00000 0.00155 0.00155 -2.73728 D10 0.79192 0.00001 0.00000 0.00106 0.00106 0.79298 D11 -1.01299 0.00000 0.00000 0.00123 0.00123 -1.01177 D12 -0.92261 0.00001 0.00000 0.00112 0.00112 -0.92149 D13 0.00163 0.00000 0.00000 -0.00168 -0.00168 -0.00005 D14 2.09022 0.00000 0.00000 -0.00196 -0.00196 2.08826 D15 -2.16387 0.00000 0.00000 -0.00177 -0.00177 -2.16564 D16 -2.08650 0.00000 0.00000 -0.00192 -0.00192 -2.08842 D17 0.00209 -0.00001 0.00000 -0.00220 -0.00220 -0.00011 D18 2.03119 0.00000 0.00000 -0.00201 -0.00201 2.02918 D19 2.16740 -0.00001 0.00000 -0.00192 -0.00192 2.16548 D20 -2.02720 -0.00001 0.00000 -0.00219 -0.00219 -2.02939 D21 0.00190 -0.00001 0.00000 -0.00200 -0.00200 -0.00010 D22 0.74228 -0.00001 0.00000 -0.00092 -0.00092 0.74136 D23 -1.45618 0.00000 0.00000 -0.00074 -0.00074 -1.45692 D24 2.76660 -0.00001 0.00000 -0.00084 -0.00084 2.76576 D25 -2.71090 0.00001 0.00000 -0.00012 -0.00012 -2.71102 D26 0.59972 0.00001 0.00000 -0.00015 -0.00015 0.59957 D27 0.02333 0.00000 0.00000 0.00039 0.00039 0.02372 D28 -2.94924 0.00001 0.00000 0.00037 0.00037 -2.94887 D29 1.77618 -0.00001 0.00000 0.00013 0.00013 1.77631 D30 -1.19639 0.00000 0.00000 0.00011 0.00011 -1.19628 D31 1.33965 -0.00001 0.00000 0.00023 0.00023 1.33988 D32 -1.63291 0.00000 0.00000 0.00020 0.00020 -1.63271 D33 -1.07230 -0.00001 0.00000 0.00013 0.00013 -1.07217 D34 0.87067 0.00000 0.00000 0.00013 0.00013 0.87080 D35 1.03539 -0.00002 0.00000 0.00021 0.00021 1.03561 D36 2.97836 -0.00001 0.00000 0.00021 0.00021 2.97858 D37 -3.13166 -0.00001 0.00000 0.00017 0.00017 -3.13149 D38 -1.18869 0.00000 0.00000 0.00016 0.00016 -1.18853 D39 0.57279 -0.00001 0.00000 0.00106 0.00106 0.57385 D40 -1.53397 0.00000 0.00000 0.00129 0.00129 -1.53268 D41 2.73614 0.00000 0.00000 0.00122 0.00122 2.73736 D42 -2.95791 0.00000 0.00000 0.00109 0.00109 -2.95681 D43 1.21851 0.00000 0.00000 0.00133 0.00133 1.21984 D44 -0.79456 0.00000 0.00000 0.00126 0.00126 -0.79330 D45 -1.15308 0.00000 0.00000 0.00124 0.00124 -1.15184 D46 3.02334 0.00001 0.00000 0.00148 0.00148 3.02481 D47 1.01027 0.00001 0.00000 0.00140 0.00140 1.01167 D48 -0.59980 -0.00001 0.00000 0.00009 0.00009 -0.59971 D49 2.71074 0.00000 0.00000 0.00028 0.00028 2.71102 D50 2.94898 0.00000 0.00000 0.00024 0.00024 2.94922 D51 -0.02367 0.00000 0.00000 0.00043 0.00043 -0.02324 D52 1.19619 0.00001 0.00000 0.00039 0.00039 1.19658 D53 -1.77646 0.00001 0.00000 0.00058 0.00058 -1.77588 D54 1.07108 0.00001 0.00000 0.00000 -0.00001 1.07108 D55 -0.87175 0.00000 0.00000 -0.00001 -0.00001 -0.87175 D56 -2.98037 0.00000 0.00000 -0.00005 -0.00005 -2.98042 D57 -1.03689 0.00002 0.00000 0.00023 0.00023 -1.03666 D58 -2.97972 0.00001 0.00000 0.00022 0.00022 -2.97949 D59 1.19484 0.00001 0.00000 0.00019 0.00019 1.19503 D60 3.13056 0.00000 0.00000 -0.00022 -0.00022 3.13034 D61 1.18773 -0.00001 0.00000 -0.00022 -0.00022 1.18750 D62 -0.92090 -0.00001 0.00000 -0.00026 -0.00026 -0.92116 D63 -0.07180 0.00000 0.00000 0.00095 0.00095 -0.07085 D64 -2.42551 0.00000 0.00000 0.00093 0.00093 -2.42459 D65 1.83065 -0.00001 0.00000 0.00089 0.00089 1.83155 D66 0.00060 -0.00001 0.00000 -0.00050 -0.00050 0.00010 D67 2.97391 -0.00001 0.00000 -0.00069 -0.00069 2.97322 D68 -2.97260 0.00000 0.00000 -0.00055 -0.00055 -2.97315 D69 0.00071 -0.00001 0.00000 -0.00075 -0.00075 -0.00004 D70 0.00091 0.00000 0.00000 -0.00031 -0.00031 0.00059 D71 -1.85216 0.00000 0.00000 -0.00036 -0.00036 -1.85251 D72 1.79301 0.00001 0.00000 -0.00064 -0.00064 1.79236 D73 1.85391 0.00000 0.00000 -0.00062 -0.00062 1.85328 D74 0.00084 0.00000 0.00000 -0.00067 -0.00067 0.00018 D75 -2.63718 0.00000 0.00000 -0.00095 -0.00095 -2.63813 D76 -1.79174 0.00001 0.00000 -0.00021 -0.00021 -1.79194 D77 2.63839 0.00000 0.00000 -0.00025 -0.00025 2.63814 D78 0.00036 0.00001 0.00000 -0.00053 -0.00053 -0.00017 D79 -1.20675 0.00001 0.00000 0.00142 0.00142 -1.20533 D80 1.93795 0.00001 0.00000 0.00111 0.00111 1.93907 D81 3.12767 0.00000 0.00000 0.00114 0.00114 3.12880 D82 -0.01082 0.00000 0.00000 0.00084 0.00084 -0.00998 D83 0.45638 0.00000 0.00000 0.00080 0.00080 0.45718 D84 -2.68211 0.00000 0.00000 0.00050 0.00050 -2.68161 D85 -0.38739 0.00000 0.00000 -0.00038 -0.00038 -0.38777 D86 1.20413 0.00001 0.00000 0.00080 0.00080 1.20492 D87 -1.94012 0.00001 0.00000 0.00063 0.00063 -1.93949 D88 1.56213 0.00000 0.00000 -0.00073 -0.00073 1.56140 D89 -3.12954 0.00000 0.00000 0.00045 0.00045 -3.12909 D90 0.00940 0.00000 0.00000 0.00029 0.00029 0.00968 D91 -2.04938 -0.00001 0.00000 -0.00043 -0.00043 -2.04982 D92 -0.45786 -0.00001 0.00000 0.00074 0.00074 -0.45712 D93 2.68107 -0.00001 0.00000 0.00058 0.00058 2.68165 D94 -1.62027 0.00001 0.00000 0.00086 0.00086 -1.61941 D95 -0.01617 0.00000 0.00000 0.00024 0.00024 -0.01593 D96 3.12333 0.00000 0.00000 0.00011 0.00011 3.12344 D97 0.01670 0.00000 0.00000 -0.00066 -0.00066 0.01604 D98 -3.12244 0.00000 0.00000 -0.00089 -0.00089 -3.12334 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003434 0.001800 NO RMS Displacement 0.000744 0.001200 YES Predicted change in Energy=-2.029984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630406 0.867395 -0.158169 2 6 0 0.378639 0.241147 -0.668327 3 6 0 0.226392 2.938847 -0.447668 4 6 0 1.544912 2.382005 -0.034244 5 1 0 1.837292 0.424700 0.856463 6 1 0 2.501089 0.582912 -0.809630 7 1 0 1.710175 2.674723 1.040585 8 1 0 2.372438 2.863715 -0.622947 9 6 0 -0.855791 0.805794 -0.349740 10 1 0 -1.770067 0.195072 -0.348130 11 6 0 -0.934233 2.195655 -0.235988 12 1 0 -1.910976 2.692007 -0.143806 13 1 0 0.177862 4.035494 -0.547561 14 1 0 0.451901 -0.823191 -0.945383 15 6 0 0.270451 2.461220 -2.564142 16 6 0 0.350280 1.058084 -2.679158 17 6 0 1.741219 0.734627 -3.097865 18 6 0 1.612117 3.003020 -2.912171 19 1 0 -0.626334 3.067417 -2.712583 20 1 0 -0.473773 0.386792 -2.932150 21 8 0 2.347000 -0.294562 -3.349870 22 8 0 2.095590 4.121115 -2.988482 23 8 0 2.476352 1.931610 -3.215819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489755 0.000000 3 C 2.519122 2.710988 0.000000 4 C 1.522074 2.519033 1.489794 0.000000 5 H 1.126170 2.118099 3.258326 2.170227 0.000000 6 H 1.124019 2.154429 3.294797 2.179961 1.800423 7 H 2.170209 3.258169 2.118081 1.126168 2.261119 8 H 2.179891 3.294717 2.154502 1.124017 2.902384 9 C 2.494328 1.394325 2.393872 2.889179 2.975374 10 H 3.471502 2.172921 3.394711 3.983753 3.810093 11 C 2.889239 2.393878 1.394343 2.494311 3.465700 12 H 3.983818 3.394728 2.172926 3.471494 4.493410 13 H 3.506902 3.801574 1.102256 2.205980 4.214596 14 H 2.206051 1.102244 3.801513 3.506868 2.592911 15 C 3.190370 2.921394 2.170146 2.833886 4.278194 16 C 2.833809 2.170629 2.920988 3.189903 3.887544 17 C 2.944778 2.828923 3.765213 3.483986 3.967618 18 C 3.485076 3.766198 2.828096 2.944935 4.571766 19 H 4.056847 3.629981 2.423534 3.515338 5.078533 20 H 3.514757 2.423368 3.629858 4.056331 4.438023 21 O 3.471398 3.369288 4.834738 4.335980 4.297717 22 O 4.337483 4.835824 3.368589 3.472070 5.339831 23 O 3.346251 3.707800 3.706684 3.345572 4.388924 6 7 8 9 10 6 H 0.000000 7 H 2.902501 0.000000 8 H 2.292044 1.800458 0.000000 9 C 3.395559 3.465556 3.838117 0.000000 10 H 4.313488 4.493249 4.935335 1.099493 0.000000 11 C 3.838156 2.975238 3.395602 1.396712 2.171066 12 H 4.935374 3.809963 4.313548 2.171088 2.509241 13 H 4.169698 2.592661 2.488957 3.396842 4.310806 14 H 2.488920 4.214584 4.169617 2.172198 2.516091 15 C 3.403248 3.887473 2.889393 2.985370 3.769596 16 C 2.889101 4.277771 3.402563 2.635232 3.267164 17 C 2.415873 4.570744 3.325158 3.781762 4.492360 18 C 3.326841 3.967578 2.416204 4.181438 5.089013 19 H 4.424339 4.438441 3.660698 3.278814 3.892189 20 H 3.659694 5.078078 4.423628 2.643926 2.897291 21 O 2.691937 5.338379 4.172705 4.524316 5.118636 22 O 4.175009 4.298136 2.693223 5.163812 6.109712 23 O 2.758504 4.388190 2.757282 4.537075 5.410294 11 12 13 14 15 11 C 0.000000 12 H 1.099496 0.000000 13 H 2.172289 2.516192 0.000000 14 H 3.396769 4.310723 4.882640 0.000000 15 C 2.634785 3.266484 2.559983 3.666150 0.000000 16 C 2.985485 3.769748 3.665843 2.560371 1.410103 17 C 4.181266 5.088844 4.454644 2.953357 2.330051 18 C 3.781229 4.491410 2.952028 4.455810 1.488200 19 H 2.643538 2.896525 2.504241 4.407088 1.092582 20 H 3.279222 3.892869 4.407257 2.503632 2.234401 21 O 5.163713 6.109730 5.595308 3.106832 3.538892 22 O 4.523654 5.117334 3.105335 5.596617 2.503287 23 O 4.536651 5.409632 4.102314 4.103926 2.360332 16 17 18 19 20 16 C 0.000000 17 C 1.488170 0.000000 18 C 2.330087 2.279639 0.000000 19 H 2.234349 3.345992 2.248254 0.000000 20 H 1.092566 2.248253 3.346040 2.693926 0.000000 21 O 2.503277 1.220536 3.406711 4.533184 2.931808 22 O 3.538919 3.406734 1.220535 2.931769 4.533207 23 O 2.360346 1.409645 1.409618 3.342150 3.342180 21 22 23 21 O 0.000000 22 O 4.437568 0.000000 23 O 2.233952 2.233964 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966085 0.761701 1.438544 2 6 0 1.371418 1.355226 0.133629 3 6 0 1.369667 -1.355761 0.134912 4 6 0 0.965141 -0.760373 1.439273 5 1 0 1.693198 1.131157 2.215118 6 1 0 -0.044453 1.147509 1.744134 7 1 0 1.691882 -1.129962 2.216128 8 1 0 -0.045875 -1.144535 1.745347 9 6 0 2.306965 0.697109 -0.663727 10 1 0 2.915845 1.252624 -1.391431 11 6 0 2.306119 -0.699603 -0.663028 12 1 0 2.914288 -1.256616 -1.390185 13 1 0 1.210199 -2.441573 0.032199 14 1 0 1.213130 2.441065 0.029515 15 6 0 -0.292204 -0.705242 -1.099812 16 6 0 -0.291872 0.704861 -1.100114 17 6 0 -1.424634 1.140066 -0.238663 18 6 0 -1.425339 -1.139573 -0.238360 19 1 0 0.065873 -1.347362 -1.908019 20 1 0 0.066607 1.346563 -1.908454 21 8 0 -1.885017 2.219200 0.097828 22 8 0 -1.886398 -2.218368 0.098286 23 8 0 -2.077180 0.000500 0.273852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200745 0.8809587 0.6754774 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5678996738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 -0.000047 -0.000477 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198165988E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9989 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 -0.000003215 -0.000006137 0.000003798 2 6 0.000034731 -0.000015112 -0.000012018 3 6 0.000053952 0.000025831 0.000015556 4 6 -0.000001803 0.000003302 0.000000816 5 1 -0.000001601 -0.000000522 -0.000000390 6 1 0.000004809 0.000010016 0.000004764 7 1 0.000001991 0.000002364 -0.000001086 8 1 -0.000000429 -0.000002737 0.000000000 9 6 -0.000036725 -0.000055183 0.000013257 10 1 0.000001329 -0.000003052 -0.000005401 11 6 -0.000046579 0.000051629 0.000017463 12 1 0.000001575 0.000000926 -0.000000706 13 1 -0.000013750 -0.000003202 -0.000002405 14 1 -0.000000802 -0.000002836 0.000002598 15 6 0.000001860 -0.000002451 -0.000016690 16 6 -0.000000348 0.000001801 0.000006832 17 6 0.000000184 -0.000002992 -0.000008196 18 6 -0.000000819 -0.000000190 -0.000000689 19 1 0.000001503 0.000002894 0.000001075 20 1 -0.000001560 0.000000068 -0.000008028 21 8 0.000000029 -0.000001795 -0.000006595 22 8 -0.000000634 0.000000566 -0.000004225 23 8 0.000006300 -0.000003188 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055183 RMS 0.000015336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057508 RMS 0.000007138 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 26 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 --- -0.10147 -0.00005 0.00263 0.00540 0.00778 Eigenvalues --- 0.01056 0.01368 0.01500 0.01602 0.01888 Eigenvalues --- 0.01979 0.02141 0.02350 0.02807 0.02920 Eigenvalues --- 0.03058 0.03152 0.03317 0.03425 0.03531 Eigenvalues --- 0.03597 0.03855 0.04162 0.04208 0.04274 Eigenvalues --- 0.04409 0.05049 0.05350 0.06864 0.07134 Eigenvalues --- 0.07746 0.08667 0.09238 0.09745 0.10310 Eigenvalues --- 0.10944 0.11303 0.14291 0.15080 0.22473 Eigenvalues --- 0.26118 0.26783 0.28967 0.30318 0.31048 Eigenvalues --- 0.31586 0.31846 0.32223 0.32260 0.32797 Eigenvalues --- 0.33003 0.34315 0.34853 0.36648 0.37247 Eigenvalues --- 0.37356 0.38907 0.47101 0.50024 0.50677 Eigenvalues --- 0.70477 1.18897 1.19901 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55154 0.47318 0.21718 -0.21579 0.19885 R5 D91 D75 R19 D72 1 -0.16544 0.15457 -0.15399 -0.14753 -0.13537 RFO step: Lambda0=1.130329191D-09 Lambda=-5.18024770D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.105 Iteration 1 RMS(Cart)= 0.05794257 RMS(Int)= 0.00284908 Iteration 2 RMS(Cart)= 0.00305935 RMS(Int)= 0.00114753 Iteration 3 RMS(Cart)= 0.00001183 RMS(Int)= 0.00114749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81523 0.00001 0.00000 0.00025 -0.00089 2.81433 R2 2.87630 0.00001 0.00000 0.00111 0.00234 2.87865 R3 2.12815 0.00000 0.00000 -0.00191 -0.00191 2.12624 R4 2.12409 0.00000 0.00000 0.00164 0.00309 2.12718 R5 2.63489 0.00004 0.00000 0.01154 0.01168 2.64657 R6 2.08294 0.00000 0.00000 0.00154 0.00154 2.08448 R7 4.10190 0.00001 0.00000 -0.02349 -0.02376 4.07814 R8 4.57950 0.00000 0.00000 0.01968 0.01981 4.59931 R9 2.81530 0.00000 0.00000 -0.00484 -0.00385 2.81145 R10 2.63493 0.00004 0.00000 0.01141 0.01153 2.64646 R11 2.08296 0.00000 0.00000 -0.00160 -0.00160 2.08137 R12 4.10098 0.00002 0.00000 0.02756 0.02656 4.12754 R13 2.12815 0.00000 0.00000 0.00047 0.00047 2.12862 R14 2.12408 0.00000 0.00000 -0.00023 -0.00023 2.12385 R15 4.56534 0.00000 0.00000 -0.19241 -0.19165 4.37369 R16 2.07774 0.00000 0.00000 -0.00129 -0.00129 2.07645 R17 2.63940 0.00006 0.00000 0.01711 0.01739 2.65679 R18 2.07775 0.00000 0.00000 -0.00177 -0.00177 2.07597 R19 2.66471 0.00001 0.00000 0.00329 0.00289 2.66760 R20 2.81229 0.00000 0.00000 -0.00079 -0.00158 2.81071 R21 2.06468 0.00000 0.00000 -0.00067 -0.00067 2.06401 R22 2.81223 0.00001 0.00000 0.00144 0.00148 2.81371 R23 2.06465 0.00000 0.00000 0.00112 0.00181 2.06646 R24 2.30648 0.00000 0.00000 -0.00031 -0.00031 2.30617 R25 2.66384 0.00000 0.00000 -0.00097 -0.00116 2.66269 R26 2.30648 0.00000 0.00000 0.00014 0.00014 2.30662 R27 2.66379 0.00000 0.00000 0.00223 0.00071 2.66450 A1 1.98122 0.00001 0.00000 0.00266 0.00012 1.98134 A2 1.87302 0.00000 0.00000 0.01032 0.01222 1.88524 A3 1.92410 0.00000 0.00000 -0.00325 -0.00637 1.91773 A4 1.90512 0.00000 0.00000 0.00659 0.00613 1.91125 A5 1.92043 0.00000 0.00000 -0.01321 -0.00839 1.91204 A6 1.85499 0.00000 0.00000 -0.00265 -0.00341 1.85158 A7 2.08911 0.00000 0.00000 0.01686 0.01728 2.10639 A8 2.02210 0.00000 0.00000 -0.00917 -0.00955 2.01255 A9 1.74163 0.00000 0.00000 -0.01185 -0.01337 1.72826 A10 2.20209 0.00000 0.00000 -0.01155 -0.01328 2.18881 A11 2.10286 -0.00001 0.00000 -0.01263 -0.01257 2.09029 A12 1.61850 0.00001 0.00000 0.00700 0.00733 1.62583 A13 1.44819 0.00000 0.00000 -0.00991 -0.00894 1.43925 A14 1.70261 0.00000 0.00000 0.01729 0.01824 1.72085 A15 1.41679 0.00000 0.00000 0.02829 0.02893 1.44573 A16 2.08902 0.00000 0.00000 -0.00731 -0.00772 2.08129 A17 2.02193 0.00001 0.00000 0.01751 0.01831 2.04024 A18 1.74204 -0.00001 0.00000 0.00394 0.00244 1.74448 A19 2.10296 -0.00001 0.00000 -0.00939 -0.00950 2.09346 A20 1.61846 0.00000 0.00000 -0.00168 -0.00083 1.61763 A21 1.70266 0.00000 0.00000 -0.00517 -0.00534 1.69732 A22 1.98128 0.00001 0.00000 -0.00053 -0.00260 1.97869 A23 1.90510 0.00000 0.00000 0.00272 0.00261 1.90771 A24 1.92033 -0.00001 0.00000 -0.00359 -0.00228 1.91806 A25 1.87295 0.00000 0.00000 -0.00712 -0.00605 1.86690 A26 1.92416 0.00000 0.00000 0.00292 0.00311 1.92727 A27 1.85505 0.00000 0.00000 0.00601 0.00570 1.86075 A28 1.86442 0.00000 0.00000 0.08856 0.08651 1.95093 A29 2.10782 0.00000 0.00000 -0.00723 -0.00693 2.10089 A30 2.06157 -0.00001 0.00000 -0.00642 -0.00688 2.05469 A31 2.10124 0.00001 0.00000 0.01170 0.01183 2.11307 A32 2.06154 -0.00001 0.00000 -0.00354 -0.00405 2.05749 A33 2.10780 0.00000 0.00000 -0.01134 -0.01122 2.09658 A34 2.10127 0.00001 0.00000 0.01660 0.01692 2.11819 A35 1.87517 0.00000 0.00000 0.01812 0.01699 1.89217 A36 1.73782 0.00000 0.00000 0.00173 0.00084 1.73866 A37 1.56452 0.00000 0.00000 -0.02439 -0.02307 1.54146 A38 1.86727 0.00000 0.00000 -0.00273 -0.00210 1.86518 A39 2.19873 0.00000 0.00000 -0.00197 -0.00182 2.19691 A40 2.10158 0.00000 0.00000 0.00858 0.00800 2.10958 A41 1.87515 0.00000 0.00000 -0.01802 -0.01831 1.85684 A42 1.73821 0.00000 0.00000 -0.00448 -0.00476 1.73345 A43 1.86726 0.00000 0.00000 0.00151 0.00029 1.86755 A44 2.19885 0.00000 0.00000 0.00638 0.00715 2.20600 A45 2.10164 0.00000 0.00000 -0.00910 -0.00840 2.09324 A46 1.61195 0.00000 0.00000 -0.01157 -0.01457 1.59737 A47 1.55729 0.00001 0.00000 0.12447 0.12593 1.68322 A48 1.53934 0.00000 0.00000 -0.12899 -0.12825 1.41109 A49 2.35359 0.00000 0.00000 -0.00071 -0.00170 2.35189 A50 1.90330 0.00000 0.00000 -0.00101 -0.00177 1.90153 A51 2.02629 0.00000 0.00000 0.00167 0.00322 2.02951 A52 2.35356 0.00000 0.00000 0.00047 0.00075 2.35431 A53 1.90328 0.00000 0.00000 0.00192 0.00131 1.90459 A54 2.02634 0.00000 0.00000 -0.00242 -0.00214 2.02420 A55 1.88352 0.00000 0.00000 -0.00053 -0.00044 1.88308 D1 -0.57374 -0.00001 0.00000 0.08709 0.08752 -0.48622 D2 2.95652 0.00000 0.00000 0.10344 0.10350 3.06002 D3 1.15177 0.00000 0.00000 0.09264 0.09248 1.24425 D4 1.24205 0.00000 0.00000 0.07884 0.07948 1.32153 D5 1.53282 0.00000 0.00000 0.10414 0.10391 1.63673 D6 -1.22010 0.00000 0.00000 0.12048 0.11988 -1.10022 D7 -3.02485 0.00000 0.00000 0.10969 0.10886 -2.91599 D8 -2.93457 0.00000 0.00000 0.09588 0.09587 -2.83870 D9 -2.73728 0.00000 0.00000 0.10504 0.10329 -2.63400 D10 0.79298 0.00000 0.00000 0.12138 0.11926 0.91225 D11 -1.01177 0.00000 0.00000 0.11059 0.10824 -0.90352 D12 -0.92149 0.00000 0.00000 0.09678 0.09525 -0.82624 D13 -0.00005 0.00000 0.00000 -0.11896 -0.11848 -0.11853 D14 2.08826 0.00000 0.00000 -0.12643 -0.12601 1.96225 D15 -2.16564 0.00000 0.00000 -0.11964 -0.11891 -2.28455 D16 -2.08842 0.00000 0.00000 -0.13837 -0.13848 -2.22690 D17 -0.00011 0.00000 0.00000 -0.14584 -0.14601 -0.14612 D18 2.02918 0.00000 0.00000 -0.13905 -0.13891 1.89027 D19 2.16548 0.00000 0.00000 -0.13148 -0.13312 2.03236 D20 -2.02939 0.00000 0.00000 -0.13895 -0.14065 -2.17003 D21 -0.00010 0.00000 0.00000 -0.13216 -0.13355 -0.13365 D22 0.74136 0.00000 0.00000 -0.10980 -0.11291 0.62845 D23 -1.45692 0.00000 0.00000 -0.10137 -0.10264 -1.55956 D24 2.76576 0.00000 0.00000 -0.10074 -0.10360 2.66216 D25 -2.71102 0.00000 0.00000 -0.02325 -0.02388 -2.73490 D26 0.59957 0.00000 0.00000 -0.01138 -0.01244 0.58713 D27 0.02372 0.00000 0.00000 -0.03915 -0.03947 -0.01575 D28 -2.94887 0.00000 0.00000 -0.02729 -0.02803 -2.97691 D29 1.77631 0.00000 0.00000 -0.01664 -0.01584 1.76047 D30 -1.19628 0.00000 0.00000 -0.00477 -0.00441 -1.20069 D31 1.33988 0.00000 0.00000 -0.00818 -0.00729 1.33259 D32 -1.63271 0.00000 0.00000 0.00369 0.00415 -1.62856 D33 -1.07217 0.00001 0.00000 0.03412 0.03334 -1.03883 D34 0.87080 0.00000 0.00000 0.02848 0.02638 0.89718 D35 1.03561 0.00001 0.00000 0.05116 0.05057 1.08618 D36 2.97858 0.00001 0.00000 0.04552 0.04361 3.02219 D37 -3.13149 0.00000 0.00000 0.04195 0.04183 -3.08966 D38 -1.18853 0.00000 0.00000 0.03631 0.03487 -1.15365 D39 0.57385 0.00000 0.00000 0.08763 0.08651 0.66036 D40 -1.53268 0.00000 0.00000 0.08945 0.08900 -1.44368 D41 2.73736 0.00000 0.00000 0.08476 0.08400 2.82136 D42 -2.95681 0.00000 0.00000 0.08784 0.08744 -2.86937 D43 1.21984 0.00000 0.00000 0.08967 0.08993 1.30977 D44 -0.79330 0.00000 0.00000 0.08498 0.08493 -0.70837 D45 -1.15184 0.00000 0.00000 0.08916 0.08807 -1.06377 D46 3.02481 0.00000 0.00000 0.09099 0.09056 3.11537 D47 1.01167 0.00000 0.00000 0.08630 0.08556 1.09723 D48 -0.59971 0.00000 0.00000 -0.00767 -0.00676 -0.60647 D49 2.71102 0.00000 0.00000 -0.02082 -0.01972 2.69130 D50 2.94922 0.00000 0.00000 -0.01395 -0.01398 2.93525 D51 -0.02324 0.00000 0.00000 -0.02710 -0.02693 -0.05017 D52 1.19658 -0.00001 0.00000 -0.00540 -0.00580 1.19079 D53 -1.77588 0.00000 0.00000 -0.01855 -0.01875 -1.79463 D54 1.07108 0.00000 0.00000 0.03529 0.03452 1.10559 D55 -0.87175 0.00000 0.00000 0.03207 0.03123 -0.84053 D56 -2.98042 0.00000 0.00000 0.02787 0.02731 -2.95311 D57 -1.03666 -0.00001 0.00000 0.04256 0.04226 -0.99440 D58 -2.97949 -0.00001 0.00000 0.03934 0.03897 -2.94053 D59 1.19503 -0.00001 0.00000 0.03514 0.03505 1.23008 D60 3.13034 0.00000 0.00000 0.05313 0.05278 -3.10007 D61 1.18750 0.00000 0.00000 0.04991 0.04949 1.23699 D62 -0.92116 0.00001 0.00000 0.04571 0.04558 -0.87558 D63 -0.07085 0.00000 0.00000 0.12303 0.12476 0.05392 D64 -2.42459 0.00000 0.00000 0.11844 0.11568 -2.30891 D65 1.83155 0.00001 0.00000 0.11802 0.12392 1.95547 D66 0.00010 0.00000 0.00000 -0.02824 -0.02755 -0.02744 D67 2.97322 0.00000 0.00000 -0.01795 -0.01728 2.95594 D68 -2.97315 0.00000 0.00000 -0.01453 -0.01412 -2.98728 D69 -0.00004 0.00000 0.00000 -0.00423 -0.00386 -0.00390 D70 0.00059 0.00000 0.00000 -0.05399 -0.05340 -0.05281 D71 -1.85251 0.00000 0.00000 -0.04221 -0.04080 -1.89331 D72 1.79236 0.00000 0.00000 -0.03675 -0.03595 1.75641 D73 1.85328 0.00000 0.00000 -0.04577 -0.04635 1.80694 D74 0.00018 0.00000 0.00000 -0.03399 -0.03374 -0.03357 D75 -2.63813 0.00000 0.00000 -0.02853 -0.02890 -2.66703 D76 -1.79194 0.00000 0.00000 -0.03542 -0.03568 -1.82762 D77 2.63814 0.00000 0.00000 -0.02364 -0.02307 2.61507 D78 -0.00017 0.00000 0.00000 -0.01818 -0.01823 -0.01840 D79 -1.20533 0.00000 0.00000 0.00707 0.00623 -1.19910 D80 1.93907 0.00000 0.00000 0.02032 0.01859 1.95766 D81 3.12880 0.00000 0.00000 -0.01252 -0.01197 3.11683 D82 -0.00998 0.00000 0.00000 0.00074 0.00039 -0.00959 D83 0.45718 0.00000 0.00000 -0.01878 -0.01880 0.43838 D84 -2.68161 0.00000 0.00000 -0.00552 -0.00644 -2.68805 D85 -0.38777 0.00000 0.00000 -0.06291 -0.06234 -0.45011 D86 1.20492 0.00000 0.00000 0.10127 0.10122 1.30614 D87 -1.93949 0.00000 0.00000 0.07765 0.07833 -1.86116 D88 1.56140 0.00000 0.00000 -0.08384 -0.08401 1.47739 D89 -3.12909 0.00000 0.00000 0.08034 0.07954 -3.04955 D90 0.00968 0.00000 0.00000 0.05672 0.05666 0.06634 D91 -2.04982 0.00000 0.00000 -0.08381 -0.08332 -2.13313 D92 -0.45712 0.00000 0.00000 0.08037 0.08023 -0.37688 D93 2.68165 0.00000 0.00000 0.05675 0.05735 2.73901 D94 -1.61941 0.00000 0.00000 0.00054 0.00329 -1.61612 D95 -0.01593 0.00000 0.00000 -0.05612 -0.05625 -0.07218 D96 3.12344 0.00000 0.00000 -0.07476 -0.07438 3.04906 D97 0.01604 0.00000 0.00000 0.03488 0.03522 0.05126 D98 -3.12334 0.00000 0.00000 0.04534 0.04495 -3.07839 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.241739 0.001800 NO RMS Displacement 0.057572 0.001200 NO Predicted change in Energy=-2.225813D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651532 0.912982 -0.203667 2 6 0 0.395271 0.262836 -0.669581 3 6 0 0.205803 2.959045 -0.438978 4 6 0 1.515396 2.414959 0.010856 5 1 0 1.960459 0.422222 0.760543 6 1 0 2.481683 0.710835 -0.936524 7 1 0 1.606348 2.643871 1.110012 8 1 0 2.359815 2.952419 -0.500253 9 6 0 -0.853994 0.803437 -0.340187 10 1 0 -1.750591 0.168235 -0.335991 11 6 0 -0.955116 2.201985 -0.238034 12 1 0 -1.930696 2.700139 -0.154883 13 1 0 0.135558 4.051400 -0.561183 14 1 0 0.481139 -0.809916 -0.911585 15 6 0 0.294185 2.449425 -2.561054 16 6 0 0.335917 1.043486 -2.680620 17 6 0 1.712732 0.684502 -3.119351 18 6 0 1.657777 2.950353 -2.880343 19 1 0 -0.584693 3.079146 -2.715907 20 1 0 -0.503841 0.388118 -2.927797 21 8 0 2.267160 -0.352007 -3.447323 22 8 0 2.175149 4.053492 -2.953146 23 8 0 2.495949 1.854629 -3.171787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489282 0.000000 3 C 2.516323 2.712678 0.000000 4 C 1.523315 2.519784 1.487756 0.000000 5 H 1.125159 2.126141 3.309553 2.175112 0.000000 6 H 1.125653 2.150600 3.237535 2.176070 1.798613 7 H 2.173423 3.209827 2.111927 1.126418 2.276675 8 H 2.179204 3.334961 2.154894 1.123894 2.854993 9 C 2.511633 1.400504 2.404075 2.886910 3.045994 10 H 3.485198 2.173696 3.409795 3.979290 3.877989 11 C 2.908148 2.402098 1.400447 2.492135 3.558833 12 H 4.003582 3.408150 2.170799 3.461842 4.600870 13 H 3.503664 3.799002 1.101412 2.215654 4.271786 14 H 2.199852 1.103057 3.808443 3.510043 2.550013 15 C 3.124152 2.892933 2.184200 2.847326 4.233088 16 C 2.807699 2.158059 2.951484 3.242862 3.855738 17 C 2.925263 2.813339 3.824759 3.582124 3.896631 18 C 3.363854 3.701910 2.840522 2.943798 4.442872 19 H 4.000540 3.616543 2.413237 3.505247 5.061892 20 H 3.513119 2.433852 3.647942 4.101352 4.435966 21 O 3.535605 3.405562 4.925688 4.492244 4.289479 22 O 4.206734 4.769875 3.375970 3.450416 5.198432 23 O 3.226372 3.634238 3.732660 3.377080 4.219213 6 7 8 9 10 6 H 0.000000 7 H 2.948076 0.000000 8 H 2.286894 1.804402 0.000000 9 C 3.389829 3.397581 3.869408 0.000000 10 H 4.308968 4.414606 4.967303 1.098811 0.000000 11 C 3.810906 2.928069 3.408911 1.405915 2.185981 12 H 4.902794 3.756835 4.311776 2.188859 2.544754 13 H 4.099336 2.633867 2.481691 3.402546 4.322874 14 H 2.513063 4.157114 4.225374 2.170710 2.503739 15 C 3.232173 3.903371 2.960866 2.993300 3.786271 16 C 2.785111 4.306289 3.534712 2.636502 3.258353 17 C 2.314457 4.662398 3.524462 3.784968 4.473056 18 C 3.077774 4.002438 2.481469 4.167810 5.082409 19 H 4.263539 4.430326 3.687182 3.300822 3.936587 20 H 3.603147 5.083820 4.546332 2.644017 2.884475 21 O 2.734916 5.493747 4.428661 4.553126 5.108167 22 O 3.915876 4.338181 2.695022 5.154233 6.111968 23 O 2.510950 4.443883 2.891499 4.510553 5.377617 11 12 13 14 15 11 C 0.000000 12 H 1.098558 0.000000 13 H 2.171251 2.502078 0.000000 14 H 3.404122 4.325510 4.886164 0.000000 15 C 2.649227 3.286733 2.567288 3.657732 0.000000 16 C 2.995849 3.776424 3.685065 2.566257 1.411631 17 C 4.209769 5.111304 4.513059 2.936722 2.332150 18 C 3.790655 4.513079 2.984620 4.404555 1.487366 19 H 2.654521 2.917913 2.471209 4.417735 1.092225 20 H 3.275453 3.882063 4.407871 2.543734 2.240610 21 O 5.215887 6.146361 5.680099 3.135207 3.539226 22 O 4.538554 5.149738 3.143472 5.539890 2.502956 23 O 4.542842 5.423263 4.148795 4.033333 2.361046 16 17 18 19 20 16 C 0.000000 17 C 1.488951 0.000000 18 C 2.328808 2.279084 0.000000 19 H 2.234430 3.342940 2.252177 0.000000 20 H 1.093525 2.244489 3.352595 2.700568 0.000000 21 O 2.502986 1.220372 3.405642 4.521156 2.914813 22 O 3.537963 3.404636 1.220610 2.936386 4.540110 23 O 2.359012 1.409034 1.409994 3.346285 3.347973 21 22 23 21 O 0.000000 22 O 4.434084 0.000000 23 O 2.235510 2.232872 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854114 0.685568 1.471877 2 6 0 1.253675 1.406829 0.231678 3 6 0 1.487169 -1.289461 0.046962 4 6 0 1.071298 -0.820283 1.396162 5 1 0 1.449746 1.108511 2.327636 6 1 0 -0.225640 0.899056 1.707779 7 1 0 1.888579 -1.115140 2.113050 8 1 0 0.142265 -1.357948 1.729255 9 6 0 2.255414 0.894152 -0.602045 10 1 0 2.813500 1.560364 -1.274419 11 6 0 2.364299 -0.503331 -0.710595 12 1 0 3.005784 -0.969500 -1.470866 13 1 0 1.405699 -2.369697 -0.151938 14 1 0 1.034513 2.487864 0.223465 15 6 0 -0.247930 -0.662316 -1.122161 16 6 0 -0.334802 0.745709 -1.070964 17 6 0 -1.504932 1.078817 -0.212587 18 6 0 -1.335356 -1.193505 -0.257522 19 1 0 0.142206 -1.249601 -1.956335 20 1 0 -0.011115 1.444410 -1.847391 21 8 0 -2.075544 2.111531 0.099201 22 8 0 -1.731235 -2.308786 0.041341 23 8 0 -2.046125 -0.114169 0.306324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224279 0.8786398 0.6741071 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5170901173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999169 -0.023463 0.001149 -0.033301 Ang= -4.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494248560161E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 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 0.000009528 0.001659307 0.000103385 2 6 -0.006052650 0.000551831 0.002344593 3 6 -0.007244014 -0.005818962 -0.000453729 4 6 0.000330280 -0.000608246 -0.000226745 5 1 -0.000691096 0.000414751 0.000412203 6 1 0.000545632 -0.000491410 0.002014023 7 1 0.000545563 -0.000095653 -0.000074137 8 1 -0.000268010 -0.000061122 -0.000252627 9 6 0.006539819 0.009742467 -0.001536044 10 1 -0.000236736 0.001035540 0.000619184 11 6 0.007111445 -0.006900590 -0.001674000 12 1 -0.000653571 -0.001636380 -0.000274001 13 1 0.001076495 0.000193429 0.000548470 14 1 -0.000133799 0.000337143 -0.001021297 15 6 -0.000013162 -0.001512846 0.000617349 16 6 -0.000805113 0.000724914 0.000406774 17 6 -0.000830788 0.000250425 -0.000837766 18 6 -0.000347972 0.000694664 -0.000410188 19 1 0.000243961 0.000228308 -0.000316696 20 1 0.000002849 0.000998151 0.000220316 21 8 0.000410961 -0.000028105 0.001045961 22 8 0.000138141 0.000064519 0.000686038 23 8 0.000322237 0.000257866 -0.001941067 ------------------------------------------------------------------- Cartesian Forces: Max 0.009742467 RMS 0.002406900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010421396 RMS 0.001214756 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 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 --- -0.10139 -0.00007 0.00148 0.00626 0.00706 Eigenvalues --- 0.01057 0.01368 0.01505 0.01606 0.01875 Eigenvalues --- 0.01986 0.02138 0.02299 0.02838 0.02914 Eigenvalues --- 0.03051 0.03140 0.03314 0.03424 0.03550 Eigenvalues --- 0.03609 0.03848 0.04177 0.04238 0.04264 Eigenvalues --- 0.04402 0.05041 0.05349 0.06860 0.07137 Eigenvalues --- 0.07743 0.08674 0.09412 0.09797 0.10420 Eigenvalues --- 0.10934 0.11330 0.14307 0.15077 0.22452 Eigenvalues --- 0.26060 0.26752 0.28954 0.30255 0.31063 Eigenvalues --- 0.31569 0.31834 0.32216 0.32258 0.32792 Eigenvalues --- 0.32996 0.34359 0.34864 0.36638 0.37249 Eigenvalues --- 0.37360 0.38907 0.47097 0.50025 0.51132 Eigenvalues --- 0.70519 1.18891 1.19899 Eigenvectors required to have negative eigenvalues: R12 R7 R10 R17 R8 1 0.54933 0.47397 -0.21710 0.21602 0.19894 R5 D91 D75 R19 D72 1 -0.16523 0.15705 -0.15624 -0.14771 -0.13507 RFO step: Lambda0=1.416795832D-07 Lambda=-1.61284555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03132481 RMS(Int)= 0.00071491 Iteration 2 RMS(Cart)= 0.00077908 RMS(Int)= 0.00028931 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00028931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81433 -0.00055 0.00000 0.00397 0.00376 2.81809 R2 2.87865 -0.00286 0.00000 -0.00362 -0.00358 2.87507 R3 2.12624 -0.00002 0.00000 0.00037 0.00037 2.12661 R4 2.12718 -0.00025 0.00000 -0.00315 -0.00288 2.12429 R5 2.64657 -0.00627 0.00000 -0.01551 -0.01534 2.63123 R6 2.08448 -0.00011 0.00000 -0.00096 -0.00096 2.08351 R7 4.07814 -0.00036 0.00000 0.00370 0.00338 4.08152 R8 4.59931 -0.00025 0.00000 -0.00883 -0.00880 4.59051 R9 2.81145 -0.00056 0.00000 0.00256 0.00262 2.81407 R10 2.64646 -0.00616 0.00000 -0.01502 -0.01496 2.63150 R11 2.08137 0.00006 0.00000 0.00135 0.00135 2.08272 R12 4.12754 -0.00101 0.00000 -0.00439 -0.00446 4.12308 R13 2.12862 -0.00005 0.00000 -0.00030 -0.00030 2.12832 R14 2.12385 -0.00012 0.00000 0.00010 0.00010 2.12395 R15 4.37369 0.00179 0.00000 0.06964 0.06983 4.44352 R16 2.07645 -0.00040 0.00000 0.00203 0.00203 2.07848 R17 2.65679 -0.01042 0.00000 -0.02771 -0.02747 2.62932 R18 2.07597 -0.00018 0.00000 0.00200 0.00200 2.07798 R19 2.66760 -0.00288 0.00000 -0.00309 -0.00329 2.66431 R20 2.81071 0.00013 0.00000 0.00021 0.00011 2.81082 R21 2.06401 -0.00002 0.00000 0.00009 0.00009 2.06410 R22 2.81371 0.00001 0.00000 0.00065 0.00059 2.81430 R23 2.06646 -0.00075 0.00000 -0.00177 -0.00158 2.06488 R24 2.30617 -0.00007 0.00000 0.00012 0.00012 2.30629 R25 2.66269 0.00076 0.00000 0.00091 0.00091 2.66360 R26 2.30662 0.00008 0.00000 -0.00011 -0.00011 2.30651 R27 2.66450 0.00063 0.00000 0.00037 0.00022 2.66472 A1 1.98134 -0.00081 0.00000 -0.00130 -0.00156 1.97978 A2 1.88524 0.00027 0.00000 -0.00541 -0.00517 1.88007 A3 1.91773 0.00017 0.00000 0.00724 0.00682 1.92455 A4 1.91125 -0.00017 0.00000 0.00040 0.00035 1.91160 A5 1.91204 0.00051 0.00000 -0.00220 -0.00169 1.91035 A6 1.85158 0.00008 0.00000 0.00140 0.00140 1.85298 A7 2.10639 -0.00101 0.00000 -0.01083 -0.01075 2.09564 A8 2.01255 0.00002 0.00000 0.00716 0.00702 2.01957 A9 1.72826 0.00078 0.00000 0.00316 0.00292 1.73118 A10 2.18881 0.00063 0.00000 0.00203 0.00167 2.19048 A11 2.09029 0.00111 0.00000 0.00987 0.00988 2.10017 A12 1.62583 -0.00063 0.00000 -0.00499 -0.00504 1.62079 A13 1.43925 -0.00015 0.00000 0.00923 0.00943 1.44867 A14 1.72085 -0.00041 0.00000 -0.01370 -0.01348 1.70737 A15 1.44573 -0.00027 0.00000 -0.02285 -0.02269 1.42304 A16 2.08129 -0.00046 0.00000 0.00232 0.00231 2.08360 A17 2.04024 -0.00092 0.00000 -0.01645 -0.01642 2.02381 A18 1.74448 0.00110 0.00000 0.00806 0.00783 1.75231 A19 2.09346 0.00124 0.00000 0.01408 0.01415 2.10761 A20 1.61763 -0.00013 0.00000 -0.00857 -0.00855 1.60908 A21 1.69732 -0.00054 0.00000 0.00181 0.00195 1.69927 A22 1.97869 -0.00108 0.00000 0.00144 0.00115 1.97984 A23 1.90771 -0.00027 0.00000 -0.00350 -0.00346 1.90425 A24 1.91806 0.00075 0.00000 0.00307 0.00321 1.92126 A25 1.86690 0.00058 0.00000 0.00254 0.00272 1.86962 A26 1.92727 0.00024 0.00000 -0.00362 -0.00362 1.92365 A27 1.86075 -0.00018 0.00000 -0.00009 -0.00013 1.86062 A28 1.95093 -0.00048 0.00000 -0.02879 -0.02937 1.92157 A29 2.10089 0.00006 0.00000 0.00676 0.00681 2.10770 A30 2.05469 0.00219 0.00000 0.01321 0.01318 2.06787 A31 2.11307 -0.00220 0.00000 -0.01880 -0.01884 2.09423 A32 2.05749 0.00124 0.00000 0.00182 0.00167 2.05916 A33 2.09658 0.00116 0.00000 0.02063 0.02061 2.11719 A34 2.11819 -0.00237 0.00000 -0.02437 -0.02428 2.09390 A35 1.89217 -0.00106 0.00000 -0.01134 -0.01173 1.88044 A36 1.73866 0.00030 0.00000 -0.00739 -0.00743 1.73123 A37 1.54146 0.00053 0.00000 0.00329 0.00363 1.54509 A38 1.86518 0.00083 0.00000 0.00431 0.00431 1.86949 A39 2.19691 -0.00046 0.00000 0.00693 0.00688 2.20380 A40 2.10958 -0.00029 0.00000 -0.00436 -0.00438 2.10521 A41 1.85684 -0.00019 0.00000 0.01207 0.01183 1.86868 A42 1.73345 -0.00013 0.00000 0.01359 0.01352 1.74697 A43 1.86755 0.00036 0.00000 -0.00242 -0.00270 1.86485 A44 2.20600 -0.00073 0.00000 -0.00898 -0.00883 2.19717 A45 2.09324 0.00042 0.00000 0.00261 0.00265 2.09590 A46 1.59737 0.00010 0.00000 0.00272 0.00203 1.59941 A47 1.68322 -0.00050 0.00000 -0.08151 -0.08132 1.60190 A48 1.41109 0.00064 0.00000 0.08795 0.08804 1.49913 A49 2.35189 0.00016 0.00000 0.00101 0.00031 2.35220 A50 1.90153 -0.00016 0.00000 0.00341 0.00283 1.90436 A51 2.02951 0.00000 0.00000 -0.00404 -0.00290 2.02661 A52 2.35431 0.00015 0.00000 0.00018 0.00035 2.35466 A53 1.90459 -0.00048 0.00000 -0.00133 -0.00181 1.90279 A54 2.02420 0.00033 0.00000 0.00136 0.00154 2.02574 A55 1.88308 -0.00050 0.00000 0.00040 -0.00011 1.88297 D1 -0.48622 0.00076 0.00000 -0.02453 -0.02447 -0.51069 D2 3.06002 0.00018 0.00000 -0.04323 -0.04328 3.01674 D3 1.24425 0.00024 0.00000 -0.03127 -0.03138 1.21286 D4 1.32153 0.00015 0.00000 -0.01898 -0.01890 1.30263 D5 1.63673 0.00021 0.00000 -0.02872 -0.02869 1.60803 D6 -1.10022 -0.00036 0.00000 -0.04742 -0.04750 -1.14772 D7 -2.91599 -0.00031 0.00000 -0.03546 -0.03561 -2.95160 D8 -2.83870 -0.00039 0.00000 -0.02316 -0.02313 -2.86183 D9 -2.63400 0.00055 0.00000 -0.02620 -0.02630 -2.66030 D10 0.91225 -0.00003 0.00000 -0.04490 -0.04511 0.86714 D11 -0.90352 0.00003 0.00000 -0.03294 -0.03322 -0.93674 D12 -0.82624 -0.00006 0.00000 -0.02065 -0.02073 -0.84697 D13 -0.11853 0.00015 0.00000 0.04161 0.04162 -0.07691 D14 1.96225 0.00000 0.00000 0.04333 0.04341 2.00567 D15 -2.28455 0.00006 0.00000 0.04294 0.04307 -2.24148 D16 -2.22690 0.00047 0.00000 0.04912 0.04903 -2.17787 D17 -0.14612 0.00032 0.00000 0.05084 0.05082 -0.09529 D18 1.89027 0.00037 0.00000 0.05046 0.05048 1.94075 D19 2.03236 0.00018 0.00000 0.04845 0.04811 2.08048 D20 -2.17003 0.00003 0.00000 0.05017 0.04990 -2.12013 D21 -0.13365 0.00009 0.00000 0.04979 0.04956 -0.08409 D22 0.62845 -0.00035 0.00000 0.04809 0.04765 0.67610 D23 -1.55956 0.00020 0.00000 0.04626 0.04608 -1.51348 D24 2.66216 0.00010 0.00000 0.04614 0.04577 2.70793 D25 -2.73490 0.00022 0.00000 0.00637 0.00631 -2.72859 D26 0.58713 0.00016 0.00000 0.00113 0.00101 0.58814 D27 -0.01575 0.00055 0.00000 0.02498 0.02503 0.00928 D28 -2.97691 0.00049 0.00000 0.01974 0.01973 -2.95718 D29 1.76047 -0.00011 0.00000 0.00777 0.00793 1.76840 D30 -1.20069 -0.00017 0.00000 0.00253 0.00263 -1.19806 D31 1.33259 -0.00015 0.00000 0.00104 0.00135 1.33395 D32 -1.62856 -0.00021 0.00000 -0.00420 -0.00395 -1.63252 D33 -1.03883 -0.00056 0.00000 -0.03106 -0.03130 -1.07013 D34 0.89718 -0.00028 0.00000 -0.02507 -0.02545 0.87173 D35 1.08618 -0.00161 0.00000 -0.04275 -0.04297 1.04321 D36 3.02219 -0.00133 0.00000 -0.03676 -0.03712 2.98507 D37 -3.08966 -0.00068 0.00000 -0.03580 -0.03588 -3.12554 D38 -1.15365 -0.00039 0.00000 -0.02981 -0.03002 -1.18368 D39 0.66036 -0.00052 0.00000 -0.03304 -0.03316 0.62720 D40 -1.44368 0.00008 0.00000 -0.03128 -0.03140 -1.47508 D41 2.82136 -0.00014 0.00000 -0.03072 -0.03088 2.79048 D42 -2.86937 -0.00061 0.00000 -0.03005 -0.02998 -2.89935 D43 1.30977 -0.00001 0.00000 -0.02829 -0.02821 1.28156 D44 -0.70837 -0.00023 0.00000 -0.02773 -0.02770 -0.73608 D45 -1.06377 -0.00089 0.00000 -0.02837 -0.02837 -1.09214 D46 3.11537 -0.00029 0.00000 -0.02660 -0.02661 3.08877 D47 1.09723 -0.00052 0.00000 -0.02605 -0.02610 1.07113 D48 -0.60647 -0.00031 0.00000 0.00384 0.00395 -0.60252 D49 2.69130 -0.00032 0.00000 0.01965 0.01998 2.71128 D50 2.93525 0.00029 0.00000 0.00771 0.00762 2.94287 D51 -0.05017 0.00027 0.00000 0.02352 0.02365 -0.02652 D52 1.19079 0.00081 0.00000 0.00859 0.00842 1.19921 D53 -1.79463 0.00079 0.00000 0.02440 0.02446 -1.77017 D54 1.10559 0.00114 0.00000 -0.03189 -0.03185 1.07374 D55 -0.84053 0.00044 0.00000 -0.02994 -0.02989 -0.87042 D56 -2.95311 0.00062 0.00000 -0.02560 -0.02559 -2.97869 D57 -0.99440 0.00147 0.00000 -0.03357 -0.03344 -1.02784 D58 -2.94053 0.00077 0.00000 -0.03162 -0.03148 -2.97201 D59 1.23008 0.00094 0.00000 -0.02728 -0.02718 1.20291 D60 -3.10007 0.00030 0.00000 -0.04661 -0.04657 3.13655 D61 1.23699 -0.00040 0.00000 -0.04466 -0.04461 1.19238 D62 -0.87558 -0.00022 0.00000 -0.04032 -0.04030 -0.91589 D63 0.05392 -0.00007 0.00000 -0.06240 -0.06186 -0.00794 D64 -2.30891 -0.00017 0.00000 -0.05152 -0.05338 -2.36229 D65 1.95547 -0.00026 0.00000 -0.06178 -0.06020 1.89527 D66 -0.02744 -0.00009 0.00000 0.00960 0.00971 -0.01773 D67 2.95594 0.00027 0.00000 -0.00214 -0.00190 2.95403 D68 -2.98728 -0.00040 0.00000 0.00151 0.00169 -2.98559 D69 -0.00390 -0.00004 0.00000 -0.01023 -0.00993 -0.01382 D70 -0.05281 -0.00012 0.00000 0.04056 0.04064 -0.01218 D71 -1.89331 -0.00004 0.00000 0.02153 0.02182 -1.87150 D72 1.75641 -0.00032 0.00000 0.03802 0.03805 1.79446 D73 1.80694 0.00014 0.00000 0.02936 0.02923 1.83617 D74 -0.03357 0.00022 0.00000 0.01033 0.01041 -0.02315 D75 -2.66703 -0.00006 0.00000 0.02682 0.02665 -2.64038 D76 -1.82762 0.00027 0.00000 0.04196 0.04200 -1.78562 D77 2.61507 0.00035 0.00000 0.02293 0.02318 2.63825 D78 -0.01840 0.00006 0.00000 0.03942 0.03941 0.02102 D79 -1.19910 -0.00032 0.00000 0.02933 0.02903 -1.17007 D80 1.95766 -0.00067 0.00000 0.01131 0.01076 1.96842 D81 3.11683 0.00046 0.00000 0.04331 0.04345 -3.12290 D82 -0.00959 0.00012 0.00000 0.02529 0.02519 0.01559 D83 0.43838 0.00042 0.00000 0.02780 0.02791 0.46629 D84 -2.68805 0.00008 0.00000 0.00978 0.00964 -2.67841 D85 -0.45011 0.00036 0.00000 0.03351 0.03368 -0.41643 D86 1.30614 -0.00022 0.00000 -0.07960 -0.07950 1.22664 D87 -1.86116 -0.00035 0.00000 -0.06035 -0.06013 -1.92129 D88 1.47739 0.00021 0.00000 0.05117 0.05102 1.52841 D89 -3.04955 -0.00037 0.00000 -0.06195 -0.06215 -3.11169 D90 0.06634 -0.00050 0.00000 -0.04269 -0.04278 0.02356 D91 -2.13313 0.00007 0.00000 0.03205 0.03206 -2.10108 D92 -0.37688 -0.00050 0.00000 -0.08106 -0.08112 -0.45800 D93 2.73901 -0.00064 0.00000 -0.06181 -0.06175 2.67726 D94 -1.61612 0.00026 0.00000 0.02543 0.02609 -1.59003 D95 -0.07218 0.00061 0.00000 0.05835 0.05842 -0.01376 D96 3.04906 0.00050 0.00000 0.07366 0.07376 3.12282 D97 0.05126 -0.00045 0.00000 -0.05213 -0.05199 -0.00074 D98 -3.07839 -0.00073 0.00000 -0.06632 -0.06639 3.13841 Item Value Threshold Converged? Maximum Force 0.010421 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.130466 0.001800 NO RMS Displacement 0.031388 0.001200 NO Predicted change in Energy=-9.396213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642502 0.887599 -0.182404 2 6 0 0.381739 0.253562 -0.664445 3 6 0 0.222066 2.948685 -0.444623 4 6 0 1.532141 2.394494 -0.004034 5 1 0 1.911264 0.411106 0.801031 6 1 0 2.488775 0.654690 -0.884715 7 1 0 1.648270 2.645963 1.087634 8 1 0 2.372943 2.909542 -0.543505 9 6 0 -0.849929 0.819318 -0.345615 10 1 0 -1.764767 0.208758 -0.339474 11 6 0 -0.937302 2.204150 -0.242951 12 1 0 -1.921724 2.688483 -0.168832 13 1 0 0.175743 4.043800 -0.559792 14 1 0 0.452862 -0.815642 -0.923975 15 6 0 0.275720 2.446400 -2.567184 16 6 0 0.345695 1.042363 -2.674777 17 6 0 1.730952 0.711307 -3.109941 18 6 0 1.623275 2.978849 -2.903363 19 1 0 -0.616115 3.061467 -2.706414 20 1 0 -0.482655 0.377515 -2.931258 21 8 0 2.323996 -0.321046 -3.378283 22 8 0 2.122286 4.091604 -2.953423 23 8 0 2.475205 1.902629 -3.226440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491271 0.000000 3 C 2.516837 2.708783 0.000000 4 C 1.521423 2.518562 1.489142 0.000000 5 H 1.125356 2.124121 3.293077 2.173866 0.000000 6 H 1.124128 2.156159 3.254852 2.172019 1.798497 7 H 2.169072 3.224510 2.115067 1.126259 2.268456 8 H 2.179952 3.321709 2.153504 1.123945 2.874563 9 C 2.498702 1.392385 2.386039 2.876128 3.017552 10 H 3.477784 2.171429 3.386113 3.969832 3.854206 11 C 2.896957 2.392137 1.392530 2.488265 3.524094 12 H 3.993378 3.388275 2.177062 3.470269 4.562771 13 H 3.500772 3.797274 1.102128 2.206557 4.249746 14 H 2.205947 1.102548 3.801737 3.509432 2.570505 15 C 3.159925 2.905201 2.181842 2.855001 4.261726 16 C 2.813819 2.159847 2.936483 3.220059 3.864031 17 C 2.934174 2.830257 3.792957 3.538263 3.926620 18 C 3.431809 3.739164 2.830141 2.959035 4.516501 19 H 4.024634 3.612434 2.414739 3.516065 5.070921 20 H 3.511791 2.429193 3.645668 4.086104 4.434181 21 O 3.484093 3.386363 4.869868 4.403039 4.262988 22 O 4.263142 4.795778 3.348309 3.453600 5.261799 23 O 3.315092 3.696733 3.729527 3.393406 4.331650 6 7 8 9 10 6 H 0.000000 7 H 2.926051 0.000000 8 H 2.283462 1.804228 0.000000 9 C 3.385952 3.410547 3.846440 0.000000 10 H 4.311469 4.430060 4.945352 1.099887 0.000000 11 C 3.814536 2.941231 3.397886 1.391378 2.162314 12 H 4.909307 3.784887 4.316643 2.161892 2.490540 13 H 4.116037 2.614631 2.472750 3.390452 4.303681 14 H 2.511645 4.178311 4.208143 2.169068 2.511755 15 C 3.307346 3.909145 2.950952 2.974870 3.759431 16 C 2.819114 4.292315 3.484022 2.627596 3.256161 17 C 2.351411 4.622701 3.439620 3.783399 4.488663 18 C 3.197772 4.004933 2.477041 4.162017 5.072057 19 H 4.330301 4.437892 3.692657 3.264242 3.880691 20 H 3.618641 5.083128 4.501884 2.648703 2.896486 21 O 2.682741 5.404088 4.298263 4.535560 5.121820 22 O 4.028182 4.317952 2.695886 5.132502 6.084275 23 O 2.653528 4.455064 2.867485 4.530919 5.401957 11 12 13 14 15 11 C 0.000000 12 H 1.099617 0.000000 13 H 2.173378 2.527667 0.000000 14 H 3.393448 4.299743 4.880943 0.000000 15 C 2.632901 3.261818 2.567354 3.656834 0.000000 16 C 2.984896 3.759076 3.675686 2.555186 1.409891 17 C 4.191395 5.089341 4.475204 2.956947 2.328698 18 C 3.772864 4.486534 2.953268 4.436892 1.487422 19 H 2.628080 2.878030 2.489980 4.399066 1.092274 20 H 3.281812 3.878464 4.415765 2.515552 2.233376 21 O 5.181022 6.114244 5.622345 3.125604 3.537241 22 O 4.502246 5.106536 3.085576 5.566570 2.503135 23 O 4.542832 5.412903 4.121062 4.096366 2.359670 16 17 18 19 20 16 C 0.000000 17 C 1.489263 0.000000 18 C 2.331189 2.279477 0.000000 19 H 2.236707 3.345865 2.249551 0.000000 20 H 1.092689 2.245752 3.347037 2.696658 0.000000 21 O 2.503494 1.220435 3.406739 4.531783 2.926621 22 O 3.540027 3.406472 1.220550 2.936160 4.536592 23 O 2.362034 1.409516 1.410111 3.342094 3.340964 21 22 23 21 O 0.000000 22 O 4.437643 0.000000 23 O 2.233977 2.233988 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907317 0.740966 1.450642 2 6 0 1.315448 1.387383 0.170226 3 6 0 1.427963 -1.318159 0.100308 4 6 0 1.027141 -0.775560 1.427889 5 1 0 1.559390 1.157585 2.267743 6 1 0 -0.146850 1.029346 1.713766 7 1 0 1.814240 -1.094290 2.167718 8 1 0 0.062216 -1.243978 1.763682 9 6 0 2.274860 0.786053 -0.640124 10 1 0 2.864011 1.382667 -1.351954 11 6 0 2.327655 -0.603551 -0.686475 12 1 0 2.948317 -1.104770 -1.443255 13 1 0 1.299310 -2.404268 -0.035711 14 1 0 1.128581 2.471772 0.100991 15 6 0 -0.269116 -0.681378 -1.114133 16 6 0 -0.314287 0.727469 -1.084133 17 6 0 -1.472442 1.104046 -0.226945 18 6 0 -1.376490 -1.173279 -0.251475 19 1 0 0.118036 -1.298261 -1.928154 20 1 0 0.016566 1.396101 -1.882530 21 8 0 -1.981324 2.159219 0.115269 22 8 0 -1.781045 -2.273816 0.087489 23 8 0 -2.081646 -0.067383 0.266368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212665 0.8812394 0.6760497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6883061621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.013770 -0.001120 0.014897 Ang= 2.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500976244599E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 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 -0.000271240 -0.000191046 -0.000496866 2 6 0.003170613 -0.001486632 -0.000148334 3 6 0.000641949 0.001836764 -0.000016946 4 6 -0.000020468 0.000257645 0.000005712 5 1 -0.000464326 0.000306089 0.000305696 6 1 0.000416236 -0.001065870 0.000637427 7 1 0.000350231 0.000317686 -0.000071325 8 1 -0.000128607 -0.000147581 -0.000196542 9 6 -0.002431181 -0.006143111 0.000388821 10 1 0.000119757 -0.000703992 0.000081901 11 6 -0.001698885 0.004917647 0.000499395 12 1 0.000329228 0.001006763 0.000164158 13 1 -0.000113482 -0.000019861 0.000118372 14 1 0.000145294 0.000060840 -0.000146195 15 6 0.000434052 0.000737327 0.001234611 16 6 -0.000042427 0.001029564 -0.001768629 17 6 0.000011287 -0.000101950 -0.000469543 18 6 0.000016987 -0.000276104 -0.000088292 19 1 0.000018463 -0.000138381 -0.000631473 20 1 -0.000210236 -0.000144120 0.000458538 21 8 0.000052416 -0.000093925 0.000007032 22 8 -0.000060041 0.000066145 -0.000261979 23 8 -0.000265622 -0.000023900 0.000394460 ------------------------------------------------------------------- Cartesian Forces: Max 0.006143111 RMS 0.001201124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177208 RMS 0.000596903 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 16 17 18 20 21 22 24 25 26 27 28 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 --- -0.10272 0.00008 0.00268 0.00548 0.00678 Eigenvalues --- 0.01058 0.01374 0.01499 0.01611 0.01906 Eigenvalues --- 0.02011 0.02148 0.02299 0.02832 0.02924 Eigenvalues --- 0.03013 0.03135 0.03313 0.03428 0.03554 Eigenvalues --- 0.03602 0.03851 0.04180 0.04259 0.04265 Eigenvalues --- 0.04403 0.05017 0.05343 0.06869 0.07132 Eigenvalues --- 0.07744 0.08665 0.09484 0.09887 0.10405 Eigenvalues --- 0.10916 0.11347 0.14323 0.15071 0.22616 Eigenvalues --- 0.26098 0.26903 0.29035 0.30334 0.31190 Eigenvalues --- 0.31580 0.31845 0.32220 0.32258 0.32799 Eigenvalues --- 0.33060 0.34503 0.34908 0.36713 0.37254 Eigenvalues --- 0.37374 0.38920 0.47124 0.50071 0.51672 Eigenvalues --- 0.70665 1.18894 1.19900 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55766 0.46631 0.21758 -0.21657 0.19977 R5 D91 R19 D75 D72 1 -0.16516 0.15282 -0.14781 -0.14583 -0.12226 RFO step: Lambda0=1.252898652D-05 Lambda=-6.51154869D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04394211 RMS(Int)= 0.00133696 Iteration 2 RMS(Cart)= 0.00150403 RMS(Int)= 0.00054176 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00054176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81809 -0.00001 0.00000 -0.00505 -0.00573 2.81237 R2 2.87507 0.00139 0.00000 0.00169 0.00202 2.87709 R3 2.12661 0.00003 0.00000 0.00152 0.00152 2.12813 R4 2.12429 0.00010 0.00000 -0.00045 0.00014 2.12443 R5 2.63123 0.00210 0.00000 0.00962 0.00975 2.64097 R6 2.08351 -0.00002 0.00000 -0.00033 -0.00033 2.08318 R7 4.08152 0.00081 0.00000 0.01727 0.01673 4.09825 R8 4.59051 0.00026 0.00000 -0.01817 -0.01814 4.57237 R9 2.81407 0.00066 0.00000 0.00222 0.00272 2.81679 R10 2.63150 0.00118 0.00000 0.00770 0.00779 2.63929 R11 2.08272 -0.00003 0.00000 -0.00014 -0.00014 2.08258 R12 4.12308 0.00055 0.00000 -0.02244 -0.02277 4.10031 R13 2.12832 0.00004 0.00000 -0.00018 -0.00018 2.12815 R14 2.12395 -0.00007 0.00000 0.00012 0.00012 2.12406 R15 4.44352 0.00001 0.00000 0.07851 0.07898 4.52250 R16 2.07848 0.00029 0.00000 -0.00144 -0.00144 2.07705 R17 2.62932 0.00618 0.00000 0.02362 0.02384 2.65317 R18 2.07798 0.00016 0.00000 -0.00090 -0.00090 2.07707 R19 2.66431 0.00118 0.00000 0.00185 0.00149 2.66580 R20 2.81082 -0.00008 0.00000 0.00047 0.00018 2.81100 R21 2.06410 -0.00001 0.00000 0.00048 0.00048 2.06458 R22 2.81430 0.00007 0.00000 -0.00043 -0.00038 2.81392 R23 2.06488 0.00025 0.00000 0.00026 0.00073 2.06562 R24 2.30629 0.00010 0.00000 0.00040 0.00040 2.30669 R25 2.66360 -0.00027 0.00000 -0.00072 -0.00067 2.66293 R26 2.30651 0.00005 0.00000 0.00006 0.00006 2.30656 R27 2.66472 -0.00020 0.00000 -0.00102 -0.00141 2.66331 A1 1.97978 0.00039 0.00000 0.00210 0.00135 1.98113 A2 1.88007 -0.00020 0.00000 -0.00515 -0.00444 1.87563 A3 1.92455 -0.00007 0.00000 -0.00033 -0.00183 1.92272 A4 1.91160 0.00005 0.00000 -0.00498 -0.00512 1.90647 A5 1.91035 -0.00019 0.00000 0.00804 0.00968 1.92003 A6 1.85298 -0.00001 0.00000 -0.00015 -0.00012 1.85286 A7 2.09564 0.00039 0.00000 -0.00256 -0.00232 2.09332 A8 2.01957 0.00009 0.00000 0.00343 0.00328 2.02285 A9 1.73118 -0.00031 0.00000 -0.00357 -0.00439 1.72680 A10 2.19048 -0.00026 0.00000 -0.00486 -0.00610 2.18438 A11 2.10017 -0.00052 0.00000 -0.00207 -0.00204 2.09813 A12 1.62079 0.00017 0.00000 0.01034 0.01051 1.63131 A13 1.44867 -0.00005 0.00000 0.02516 0.02563 1.47430 A14 1.70737 0.00021 0.00000 -0.00420 -0.00386 1.70351 A15 1.42304 0.00018 0.00000 -0.01960 -0.01928 1.40376 A16 2.08360 0.00008 0.00000 0.00411 0.00407 2.08767 A17 2.02381 0.00027 0.00000 -0.00455 -0.00438 2.01944 A18 1.75231 -0.00054 0.00000 -0.00187 -0.00275 1.74956 A19 2.10761 -0.00035 0.00000 -0.00029 -0.00030 2.10732 A20 1.60908 0.00027 0.00000 0.00041 0.00068 1.60977 A21 1.69927 0.00023 0.00000 0.00350 0.00376 1.70303 A22 1.97984 0.00056 0.00000 0.00486 0.00412 1.98396 A23 1.90425 0.00013 0.00000 0.00117 0.00122 1.90546 A24 1.92126 -0.00040 0.00000 -0.00221 -0.00182 1.91945 A25 1.86962 -0.00023 0.00000 0.00070 0.00113 1.87075 A26 1.92365 -0.00010 0.00000 -0.00137 -0.00136 1.92229 A27 1.86062 0.00002 0.00000 -0.00357 -0.00368 1.85694 A28 1.92157 -0.00001 0.00000 -0.03656 -0.03857 1.88299 A29 2.10770 -0.00005 0.00000 -0.00330 -0.00320 2.10449 A30 2.06787 -0.00114 0.00000 -0.00919 -0.00941 2.05846 A31 2.09423 0.00117 0.00000 0.01410 0.01417 2.10840 A32 2.05916 -0.00043 0.00000 0.00071 0.00046 2.05962 A33 2.11719 -0.00086 0.00000 -0.01853 -0.01842 2.09877 A34 2.09390 0.00127 0.00000 0.01712 0.01722 2.11113 A35 1.88044 0.00039 0.00000 -0.00176 -0.00273 1.87771 A36 1.73123 0.00013 0.00000 -0.00691 -0.00722 1.72401 A37 1.54509 -0.00009 0.00000 0.02799 0.02892 1.57401 A38 1.86949 -0.00036 0.00000 -0.00075 -0.00048 1.86901 A39 2.20380 0.00018 0.00000 -0.01085 -0.01102 2.19278 A40 2.10521 0.00000 0.00000 0.00100 0.00075 2.10596 A41 1.86868 0.00025 0.00000 0.00538 0.00492 1.87359 A42 1.74697 -0.00013 0.00000 0.01976 0.01943 1.76640 A43 1.86485 -0.00007 0.00000 0.00059 0.00019 1.86504 A44 2.19717 0.00035 0.00000 -0.00192 -0.00169 2.19548 A45 2.09590 -0.00019 0.00000 -0.00058 -0.00018 2.09572 A46 1.59941 0.00000 0.00000 0.00060 -0.00109 1.59832 A47 1.60190 -0.00007 0.00000 -0.08332 -0.08236 1.51954 A48 1.49913 0.00005 0.00000 0.09882 0.09917 1.59830 A49 2.35220 0.00000 0.00000 0.00062 -0.00006 2.35215 A50 1.90436 -0.00002 0.00000 -0.00021 -0.00054 1.90382 A51 2.02661 0.00002 0.00000 -0.00035 0.00059 2.02720 A52 2.35466 -0.00011 0.00000 -0.00063 -0.00050 2.35416 A53 1.90279 0.00020 0.00000 0.00006 -0.00020 1.90258 A54 2.02574 -0.00009 0.00000 0.00056 0.00068 2.02642 A55 1.88297 0.00025 0.00000 0.00116 0.00121 1.88418 D1 -0.51069 -0.00053 0.00000 -0.05631 -0.05607 -0.56677 D2 3.01674 -0.00032 0.00000 -0.05266 -0.05276 2.96399 D3 1.21286 -0.00041 0.00000 -0.04691 -0.04691 1.16596 D4 1.30263 -0.00047 0.00000 -0.02580 -0.02562 1.27701 D5 1.60803 -0.00036 0.00000 -0.06487 -0.06478 1.54325 D6 -1.14772 -0.00014 0.00000 -0.06122 -0.06146 -1.20918 D7 -2.95160 -0.00024 0.00000 -0.05547 -0.05561 -3.00721 D8 -2.86183 -0.00029 0.00000 -0.03437 -0.03433 -2.89616 D9 -2.66030 -0.00051 0.00000 -0.06810 -0.06835 -2.72865 D10 0.86714 -0.00030 0.00000 -0.06445 -0.06504 0.80210 D11 -0.93674 -0.00040 0.00000 -0.05870 -0.05919 -0.99593 D12 -0.84697 -0.00045 0.00000 -0.03760 -0.03790 -0.88487 D13 -0.07691 0.00009 0.00000 0.06675 0.06695 -0.00996 D14 2.00567 0.00025 0.00000 0.07156 0.07189 2.07756 D15 -2.24148 0.00013 0.00000 0.06668 0.06711 -2.17436 D16 -2.17787 0.00005 0.00000 0.07546 0.07534 -2.10253 D17 -0.09529 0.00020 0.00000 0.08027 0.08028 -0.01502 D18 1.94075 0.00008 0.00000 0.07539 0.07550 2.01625 D19 2.08048 0.00014 0.00000 0.07389 0.07292 2.15339 D20 -2.12013 0.00030 0.00000 0.07871 0.07785 -2.04228 D21 -0.08409 0.00017 0.00000 0.07382 0.07308 -0.01101 D22 0.67610 0.00042 0.00000 0.08983 0.08888 0.76498 D23 -1.51348 0.00010 0.00000 0.08171 0.08157 -1.43191 D24 2.70793 0.00015 0.00000 0.08350 0.08266 2.79059 D25 -2.72859 0.00005 0.00000 0.02086 0.02036 -2.70822 D26 0.58814 0.00005 0.00000 0.00905 0.00861 0.59675 D27 0.00928 -0.00003 0.00000 0.01824 0.01807 0.02735 D28 -2.95718 -0.00003 0.00000 0.00643 0.00632 -2.95086 D29 1.76840 0.00023 0.00000 0.01925 0.01957 1.78797 D30 -1.19806 0.00023 0.00000 0.00744 0.00782 -1.19024 D31 1.33395 0.00029 0.00000 0.01142 0.01186 1.34581 D32 -1.63252 0.00028 0.00000 -0.00038 0.00011 -1.63240 D33 -1.07013 0.00040 0.00000 -0.04643 -0.04672 -1.11686 D34 0.87173 0.00035 0.00000 -0.03623 -0.03700 0.83473 D35 1.04321 0.00080 0.00000 -0.04734 -0.04749 0.99571 D36 2.98507 0.00075 0.00000 -0.03715 -0.03778 2.94730 D37 -3.12554 0.00033 0.00000 -0.04807 -0.04812 3.10952 D38 -1.18368 0.00028 0.00000 -0.03788 -0.03840 -1.22208 D39 0.62720 0.00024 0.00000 -0.04516 -0.04549 0.58172 D40 -1.47508 -0.00011 0.00000 -0.05009 -0.05033 -1.52541 D41 2.79048 0.00005 0.00000 -0.04554 -0.04589 2.74458 D42 -2.89935 0.00017 0.00000 -0.04726 -0.04725 -2.94660 D43 1.28156 -0.00018 0.00000 -0.05219 -0.05209 1.22946 D44 -0.73608 -0.00003 0.00000 -0.04764 -0.04766 -0.78373 D45 -1.09214 0.00022 0.00000 -0.04564 -0.04574 -1.13788 D46 3.08877 -0.00013 0.00000 -0.05056 -0.05058 3.03818 D47 1.07113 0.00003 0.00000 -0.04602 -0.04615 1.02499 D48 -0.60252 0.00008 0.00000 0.00139 0.00167 -0.60085 D49 2.71128 0.00006 0.00000 0.00422 0.00462 2.71590 D50 2.94287 0.00002 0.00000 0.00448 0.00437 2.94723 D51 -0.02652 -0.00001 0.00000 0.00730 0.00732 -0.01920 D52 1.19921 -0.00037 0.00000 0.00016 -0.00042 1.19879 D53 -1.77017 -0.00040 0.00000 0.00299 0.00253 -1.76764 D54 1.07374 -0.00050 0.00000 -0.04787 -0.04803 1.02571 D55 -0.87042 -0.00027 0.00000 -0.04371 -0.04380 -0.91422 D56 -2.97869 -0.00026 0.00000 -0.04911 -0.04911 -3.02781 D57 -1.02784 -0.00056 0.00000 -0.05191 -0.05196 -1.07980 D58 -2.97201 -0.00033 0.00000 -0.04775 -0.04772 -3.01973 D59 1.20291 -0.00032 0.00000 -0.05315 -0.05304 1.14987 D60 3.13655 -0.00028 0.00000 -0.05212 -0.05225 3.08430 D61 1.19238 -0.00005 0.00000 -0.04796 -0.04801 1.14437 D62 -0.91589 -0.00004 0.00000 -0.05336 -0.05333 -0.96921 D63 -0.00794 0.00000 0.00000 -0.10599 -0.10483 -0.11277 D64 -2.36229 0.00000 0.00000 -0.10071 -0.10232 -2.46461 D65 1.89527 -0.00002 0.00000 -0.10570 -0.10316 1.79211 D66 -0.01773 0.00011 0.00000 0.01829 0.01850 0.00076 D67 2.95403 -0.00008 0.00000 0.01188 0.01187 2.96590 D68 -2.98559 0.00023 0.00000 0.00836 0.00852 -2.97707 D69 -0.01382 0.00004 0.00000 0.00194 0.00189 -0.01193 D70 -0.01218 -0.00011 0.00000 0.05971 0.05991 0.04774 D71 -1.87150 -0.00004 0.00000 0.03510 0.03594 -1.83556 D72 1.79446 -0.00014 0.00000 0.03878 0.03908 1.83354 D73 1.83617 0.00004 0.00000 0.05088 0.05047 1.88664 D74 -0.02315 0.00011 0.00000 0.02627 0.02649 0.00334 D75 -2.64038 0.00001 0.00000 0.02995 0.02964 -2.61074 D76 -1.78562 -0.00039 0.00000 0.02913 0.02909 -1.75653 D77 2.63825 -0.00031 0.00000 0.00451 0.00511 2.64336 D78 0.02102 -0.00042 0.00000 0.00820 0.00826 0.02928 D79 -1.17007 0.00006 0.00000 -0.00852 -0.00925 -1.17932 D80 1.96842 0.00018 0.00000 -0.01365 -0.01497 1.95345 D81 -3.12290 -0.00031 0.00000 -0.00364 -0.00330 -3.12620 D82 0.01559 -0.00018 0.00000 -0.00877 -0.00902 0.00657 D83 0.46629 0.00002 0.00000 0.02051 0.02067 0.48695 D84 -2.67841 0.00015 0.00000 0.01539 0.01495 -2.66346 D85 -0.41643 -0.00015 0.00000 0.05527 0.05556 -0.36088 D86 1.22664 -0.00025 0.00000 -0.06173 -0.06162 1.16502 D87 -1.92129 -0.00021 0.00000 -0.04952 -0.04903 -1.97031 D88 1.52841 0.00005 0.00000 0.06913 0.06880 1.59721 D89 -3.11169 -0.00005 0.00000 -0.04787 -0.04838 3.12311 D90 0.02356 -0.00001 0.00000 -0.03567 -0.03579 -0.01222 D91 -2.10108 0.00034 0.00000 0.06518 0.06531 -2.03577 D92 -0.45800 0.00024 0.00000 -0.05181 -0.05187 -0.50987 D93 2.67726 0.00028 0.00000 -0.03961 -0.03927 2.63798 D94 -1.59003 -0.00013 0.00000 -0.00473 -0.00308 -1.59311 D95 -0.01376 -0.00011 0.00000 0.03013 0.03010 0.01634 D96 3.12282 -0.00008 0.00000 0.03978 0.04006 -3.12030 D97 -0.00074 0.00017 0.00000 -0.01367 -0.01350 -0.01424 D98 3.13841 0.00027 0.00000 -0.01772 -0.01802 3.12039 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.186604 0.001800 NO RMS Displacement 0.044188 0.001200 NO Predicted change in Energy=-4.065279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620976 0.849617 -0.159359 2 6 0 0.360319 0.237605 -0.660404 3 6 0 0.242822 2.941753 -0.452325 4 6 0 1.552778 2.365522 -0.035424 5 1 0 1.834168 0.403893 0.852626 6 1 0 2.483005 0.555943 -0.818518 7 1 0 1.717149 2.656493 1.040016 8 1 0 2.387320 2.836742 -0.622690 9 6 0 -0.870858 0.817786 -0.343040 10 1 0 -1.788481 0.212826 -0.334650 11 6 0 -0.930738 2.216346 -0.235126 12 1 0 -1.895544 2.736185 -0.151294 13 1 0 0.215531 4.038180 -0.560171 14 1 0 0.417428 -0.829545 -0.930875 15 6 0 0.258398 2.446787 -2.564851 16 6 0 0.370696 1.044771 -2.673270 17 6 0 1.769300 0.754816 -3.094152 18 6 0 1.583441 3.020335 -2.922634 19 1 0 -0.656871 3.025251 -2.710740 20 1 0 -0.435855 0.357732 -2.942097 21 8 0 2.406601 -0.262096 -3.317129 22 8 0 2.045640 4.148375 -2.983584 23 8 0 2.465718 1.970278 -3.247095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488241 0.000000 3 C 2.522334 2.714686 0.000000 4 C 1.522491 2.518053 1.490582 0.000000 5 H 1.126160 2.118760 3.267417 2.171590 0.000000 6 H 1.124200 2.152240 3.293114 2.180168 1.799119 7 H 2.170841 3.253219 2.117096 1.126167 2.263408 8 H 2.179592 3.296312 2.153816 1.124006 2.898498 9 C 2.498798 1.397543 2.400720 2.892080 2.986318 10 H 3.472841 2.173492 3.403980 3.985931 3.817030 11 C 2.895676 2.400647 1.396651 2.495994 3.480359 12 H 3.990629 3.404557 2.169213 3.470121 4.512006 13 H 3.507543 3.804652 1.102056 2.204852 4.221851 14 H 2.205301 1.102373 3.805547 3.507038 2.590251 15 C 3.192799 2.918527 2.169793 2.842539 4.282012 16 C 2.814433 2.168699 2.923608 3.178039 3.870972 17 C 2.940067 2.859347 3.753941 3.463680 3.962880 18 C 3.514130 3.789103 2.811736 2.960693 4.600133 19 H 4.053581 3.606872 2.432459 3.532012 5.076847 20 H 3.495159 2.419596 3.651948 4.053965 4.422110 21 O 3.438695 3.390451 4.811827 4.289869 4.261230 22 O 4.363300 4.850938 3.333671 3.480391 5.364921 23 O 3.391693 3.758435 3.700779 3.362218 4.433975 6 7 8 9 10 6 H 0.000000 7 H 2.907403 0.000000 8 H 2.291189 1.801724 0.000000 9 C 3.397504 3.462870 3.843190 0.000000 10 H 4.312475 4.488948 4.940163 1.099126 0.000000 11 C 3.840693 2.971704 3.397736 1.403995 2.181678 12 H 4.936631 3.804881 4.309901 2.183347 2.532276 13 H 4.163430 2.593167 2.482747 3.405631 4.324379 14 H 2.489741 4.210244 4.173382 2.172310 2.511584 15 C 3.402036 3.894483 2.907983 2.977467 3.762193 16 C 2.853227 4.266037 3.388629 2.650085 3.289882 17 C 2.393207 4.550872 3.290059 3.813530 4.535020 18 C 3.362997 3.981564 2.443291 4.186777 5.094077 19 H 4.420046 4.454226 3.696294 3.244178 3.851763 20 H 3.615055 5.077100 4.415366 2.675065 2.940981 21 O 2.630225 5.289444 4.106479 4.555555 5.169085 22 O 4.217151 4.303832 2.722306 5.154731 6.099662 23 O 2.810450 4.405742 2.764852 4.571051 5.446942 11 12 13 14 15 11 C 0.000000 12 H 1.099140 0.000000 13 H 2.176847 2.513763 0.000000 14 H 3.402804 4.321113 4.885993 0.000000 15 C 2.625789 3.247841 2.559904 3.664632 0.000000 16 C 3.001811 3.789074 3.667391 2.559529 1.410679 17 C 4.195272 5.100717 4.428965 3.002920 2.329324 18 C 3.766987 4.456949 2.913488 4.488682 1.487516 19 H 2.618778 2.858082 2.532204 4.379668 1.092530 20 H 3.320700 3.946683 4.432106 2.486510 2.233485 21 O 5.174867 6.125409 5.558234 3.158008 3.538184 22 O 4.488383 5.054609 3.038811 5.625334 2.502992 23 O 4.546254 5.402888 4.069290 4.171256 2.358978 16 17 18 19 20 16 C 0.000000 17 C 1.489062 0.000000 18 C 2.331477 2.279592 0.000000 19 H 2.231501 3.344874 2.250316 0.000000 20 H 1.093076 2.245775 3.341764 2.686639 0.000000 21 O 2.503470 1.220648 3.406989 4.534227 2.933324 22 O 3.540351 3.406586 1.220580 2.939289 4.530840 23 O 2.361134 1.409162 1.409365 3.339342 3.333535 21 22 23 21 O 0.000000 22 O 4.437769 0.000000 23 O 2.234254 2.233833 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980930 0.812623 1.409780 2 6 0 1.404924 1.351047 0.088724 3 6 0 1.339454 -1.361252 0.181815 4 6 0 0.951409 -0.708598 1.464507 5 1 0 1.706454 1.197540 2.180292 6 1 0 -0.025019 1.227311 1.692496 7 1 0 1.674519 -1.064537 2.251063 8 1 0 -0.066147 -1.061599 1.786003 9 6 0 2.328340 0.645978 -0.688005 10 1 0 2.950897 1.168297 -1.428063 11 6 0 2.294185 -0.756744 -0.638972 12 1 0 2.879679 -1.361636 -1.345663 13 1 0 1.148151 -2.444804 0.119793 14 1 0 1.274811 2.436486 -0.053113 15 6 0 -0.291841 -0.709368 -1.091732 16 6 0 -0.289039 0.701287 -1.099367 17 6 0 -1.427021 1.140038 -0.245082 18 6 0 -1.431839 -1.139540 -0.238468 19 1 0 0.075148 -1.351021 -1.896233 20 1 0 0.056177 1.335445 -1.920028 21 8 0 -1.871875 2.221373 0.105346 22 8 0 -1.882061 -2.216365 0.118694 23 8 0 -2.100023 0.003205 0.245241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202192 0.8793429 0.6738533 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3617148065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.019333 0.000500 0.021959 Ang= 3.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501535061003E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 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 0.000348329 0.000756920 0.000580533 2 6 -0.003496316 0.001669026 -0.000413922 3 6 -0.001256662 -0.003139181 0.000000343 4 6 -0.000428903 0.000051991 -0.000232892 5 1 -0.000150380 0.000175939 0.000099720 6 1 0.000191373 -0.000027414 0.000321758 7 1 0.000146556 -0.000047172 -0.000052924 8 1 -0.000050697 -0.000023811 -0.000140390 9 6 0.003321067 0.007355211 0.000066948 10 1 -0.000114912 0.000854352 -0.000043451 11 6 0.002761254 -0.006711357 -0.001677235 12 1 -0.000428951 -0.001205478 0.000320922 13 1 -0.000439849 0.000009798 0.000019723 14 1 0.000074399 0.000071600 0.000068984 15 6 -0.000053232 0.000186332 0.000442045 16 6 -0.000722520 -0.000135258 -0.000380997 17 6 -0.000448064 -0.000575035 0.000382069 18 6 0.000059887 0.000132964 0.000295958 19 1 0.000222843 0.000443271 0.000045240 20 1 0.000031692 -0.000012818 0.000584985 21 8 -0.000098543 0.000279617 -0.000652882 22 8 -0.000166455 0.000008938 -0.000506705 23 8 0.000698084 -0.000118435 0.000872168 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355211 RMS 0.001502681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008046835 RMS 0.000781284 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 15 16 17 19 20 22 23 24 25 26 27 28 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 --- -0.10294 0.00047 0.00269 0.00543 0.00714 Eigenvalues --- 0.01058 0.01358 0.01483 0.01604 0.01905 Eigenvalues --- 0.01998 0.02149 0.02225 0.02824 0.02915 Eigenvalues --- 0.03005 0.03119 0.03317 0.03424 0.03555 Eigenvalues --- 0.03597 0.03850 0.04164 0.04228 0.04255 Eigenvalues --- 0.04400 0.04997 0.05337 0.06870 0.07131 Eigenvalues --- 0.07745 0.08670 0.09498 0.09895 0.10413 Eigenvalues --- 0.10909 0.11342 0.14329 0.15063 0.22744 Eigenvalues --- 0.26125 0.27027 0.29079 0.30431 0.31283 Eigenvalues --- 0.31590 0.31852 0.32226 0.32261 0.32808 Eigenvalues --- 0.33085 0.34615 0.34967 0.36778 0.37238 Eigenvalues --- 0.37386 0.38919 0.47101 0.50048 0.52354 Eigenvalues --- 0.70752 1.18896 1.19901 Eigenvectors required to have negative eigenvalues: R12 R7 R10 R17 R8 1 0.55894 0.46507 -0.21702 0.21142 0.19695 R5 D91 D75 R19 D92 1 -0.16863 0.15035 -0.14931 -0.14753 0.13262 RFO step: Lambda0=1.891163137D-05 Lambda=-5.17029501D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02459186 RMS(Int)= 0.00038871 Iteration 2 RMS(Cart)= 0.00042816 RMS(Int)= 0.00017261 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81237 -0.00010 0.00000 0.00288 0.00285 2.81522 R2 2.87709 -0.00163 0.00000 -0.00066 -0.00065 2.87644 R3 2.12813 -0.00001 0.00000 0.00000 0.00000 2.12813 R4 2.12443 0.00002 0.00000 -0.00055 -0.00039 2.12404 R5 2.64097 -0.00304 0.00000 -0.00501 -0.00498 2.63599 R6 2.08318 -0.00008 0.00000 -0.00013 -0.00013 2.08305 R7 4.09825 -0.00076 0.00000 -0.00051 -0.00097 4.09728 R8 4.57237 -0.00028 0.00000 0.00682 0.00688 4.57925 R9 2.81679 -0.00103 0.00000 -0.00151 -0.00145 2.81534 R10 2.63929 -0.00198 0.00000 -0.00392 -0.00395 2.63534 R11 2.08258 0.00002 0.00000 0.00029 0.00029 2.08288 R12 4.10031 -0.00111 0.00000 0.00300 0.00308 4.10340 R13 2.12815 -0.00004 0.00000 -0.00002 -0.00002 2.12813 R14 2.12406 0.00003 0.00000 0.00001 0.00001 2.12408 R15 4.52250 0.00054 0.00000 0.03575 0.03592 4.55842 R16 2.07705 -0.00037 0.00000 0.00063 0.00063 2.07767 R17 2.65317 -0.00805 0.00000 -0.01187 -0.01186 2.64131 R18 2.07707 -0.00017 0.00000 0.00060 0.00060 2.07768 R19 2.66580 -0.00120 0.00000 -0.00037 -0.00048 2.66532 R20 2.81100 0.00007 0.00000 0.00098 0.00103 2.81202 R21 2.06458 0.00004 0.00000 0.00000 0.00000 2.06458 R22 2.81392 -0.00015 0.00000 -0.00105 -0.00127 2.81265 R23 2.06562 -0.00026 0.00000 -0.00105 -0.00087 2.06475 R24 2.30669 -0.00017 0.00000 -0.00020 -0.00020 2.30649 R25 2.66293 0.00043 0.00000 0.00063 0.00066 2.66359 R26 2.30656 -0.00003 0.00000 -0.00008 -0.00008 2.30649 R27 2.66331 0.00052 0.00000 0.00050 0.00062 2.66394 A1 1.98113 -0.00063 0.00000 0.00050 0.00037 1.98150 A2 1.87563 0.00028 0.00000 -0.00264 -0.00265 1.87298 A3 1.92272 0.00004 0.00000 0.00162 0.00182 1.92454 A4 1.90647 -0.00015 0.00000 -0.00129 -0.00114 1.90533 A5 1.92003 0.00049 0.00000 -0.00021 -0.00048 1.91955 A6 1.85286 0.00001 0.00000 0.00206 0.00213 1.85499 A7 2.09332 -0.00053 0.00000 -0.00435 -0.00421 2.08911 A8 2.02285 -0.00014 0.00000 -0.00077 -0.00079 2.02206 A9 1.72680 0.00049 0.00000 0.01428 0.01412 1.74092 A10 2.18438 0.00045 0.00000 0.01751 0.01699 2.20137 A11 2.09813 0.00063 0.00000 0.00422 0.00415 2.10228 A12 1.63131 -0.00022 0.00000 -0.01134 -0.01133 1.61998 A13 1.47430 0.00004 0.00000 -0.02465 -0.02455 1.44974 A14 1.70351 -0.00017 0.00000 -0.00015 -0.00013 1.70338 A15 1.40376 -0.00012 0.00000 0.01331 0.01344 1.41719 A16 2.08767 -0.00020 0.00000 0.00132 0.00140 2.08907 A17 2.01944 -0.00025 0.00000 0.00251 0.00246 2.02190 A18 1.74956 0.00069 0.00000 -0.00812 -0.00839 1.74117 A19 2.10732 0.00042 0.00000 -0.00418 -0.00419 2.10312 A20 1.60977 -0.00013 0.00000 0.00882 0.00879 1.61856 A21 1.70303 -0.00044 0.00000 -0.00033 -0.00007 1.70297 A22 1.98396 -0.00068 0.00000 -0.00255 -0.00257 1.98139 A23 1.90546 -0.00018 0.00000 -0.00026 -0.00016 1.90530 A24 1.91945 0.00051 0.00000 0.00074 0.00065 1.92009 A25 1.87075 0.00032 0.00000 0.00228 0.00231 1.87307 A26 1.92229 0.00013 0.00000 0.00167 0.00165 1.92394 A27 1.85694 -0.00009 0.00000 -0.00184 -0.00185 1.85509 A28 1.88299 -0.00028 0.00000 -0.01660 -0.01699 1.86601 A29 2.10449 0.00008 0.00000 0.00276 0.00277 2.10726 A30 2.05846 0.00139 0.00000 0.00274 0.00271 2.06117 A31 2.10840 -0.00145 0.00000 -0.00629 -0.00629 2.10210 A32 2.05962 0.00073 0.00000 0.00177 0.00168 2.06130 A33 2.09877 0.00097 0.00000 0.00749 0.00754 2.10631 A34 2.11113 -0.00165 0.00000 -0.00819 -0.00818 2.10294 A35 1.87771 -0.00055 0.00000 -0.00260 -0.00307 1.87463 A36 1.72401 0.00015 0.00000 0.01423 0.01435 1.73836 A37 1.57401 0.00029 0.00000 -0.00995 -0.00964 1.56437 A38 1.86901 0.00033 0.00000 -0.00160 -0.00164 1.86737 A39 2.19278 -0.00033 0.00000 0.00601 0.00601 2.19879 A40 2.10596 0.00005 0.00000 -0.00450 -0.00443 2.10153 A41 1.87359 -0.00039 0.00000 0.00278 0.00241 1.87600 A42 1.76640 -0.00007 0.00000 -0.02709 -0.02714 1.73926 A43 1.86504 0.00032 0.00000 0.00186 0.00182 1.86687 A44 2.19548 -0.00036 0.00000 0.00230 0.00240 2.19788 A45 2.09572 0.00011 0.00000 0.00537 0.00521 2.10093 A46 1.59832 0.00015 0.00000 0.01333 0.01293 1.61125 A47 1.51954 0.00015 0.00000 0.03922 0.03940 1.55894 A48 1.59830 -0.00025 0.00000 -0.05960 -0.05953 1.53877 A49 2.35215 0.00023 0.00000 0.00153 0.00109 2.35324 A50 1.90382 -0.00018 0.00000 -0.00023 -0.00032 1.90350 A51 2.02720 -0.00004 0.00000 -0.00125 -0.00076 2.02644 A52 2.35416 0.00015 0.00000 -0.00059 -0.00052 2.35364 A53 1.90258 -0.00031 0.00000 0.00099 0.00079 1.90338 A54 2.02642 0.00016 0.00000 -0.00032 -0.00025 2.02617 A55 1.88418 -0.00015 0.00000 -0.00041 -0.00070 1.88348 D1 -0.56677 0.00040 0.00000 -0.00657 -0.00654 -0.57331 D2 2.96399 0.00034 0.00000 -0.00513 -0.00523 2.95876 D3 1.16596 0.00030 0.00000 -0.01237 -0.01244 1.15352 D4 1.27701 0.00034 0.00000 -0.03250 -0.03281 1.24420 D5 1.54325 0.00001 0.00000 -0.00972 -0.00959 1.53366 D6 -1.20918 -0.00005 0.00000 -0.00827 -0.00828 -1.21746 D7 -3.00721 -0.00008 0.00000 -0.01552 -0.01549 -3.02270 D8 -2.89616 -0.00004 0.00000 -0.03565 -0.03586 -2.93201 D9 -2.72865 0.00020 0.00000 -0.00790 -0.00758 -2.73623 D10 0.80210 0.00013 0.00000 -0.00646 -0.00627 0.79583 D11 -0.99593 0.00010 0.00000 -0.01371 -0.01348 -1.00941 D12 -0.88487 0.00014 0.00000 -0.03383 -0.03385 -0.91873 D13 -0.00996 0.00006 0.00000 0.00902 0.00894 -0.00101 D14 2.07756 -0.00010 0.00000 0.01008 0.01010 2.08766 D15 -2.17436 -0.00002 0.00000 0.00812 0.00815 -2.16621 D16 -2.10253 0.00022 0.00000 0.01296 0.01287 -2.08966 D17 -0.01502 0.00007 0.00000 0.01402 0.01403 -0.00099 D18 2.01625 0.00014 0.00000 0.01206 0.01208 2.02833 D19 2.15339 0.00002 0.00000 0.01135 0.01123 2.16463 D20 -2.04228 -0.00014 0.00000 0.01240 0.01239 -2.02989 D21 -0.01101 -0.00006 0.00000 0.01045 0.01044 -0.00057 D22 0.76498 -0.00037 0.00000 -0.02530 -0.02536 0.73962 D23 -1.43191 0.00007 0.00000 -0.02694 -0.02679 -1.45871 D24 2.79059 -0.00002 0.00000 -0.02647 -0.02639 2.76420 D25 -2.70822 0.00013 0.00000 -0.00301 -0.00312 -2.71134 D26 0.59675 0.00013 0.00000 0.00299 0.00302 0.59977 D27 0.02735 0.00001 0.00000 -0.00574 -0.00571 0.02164 D28 -2.95086 0.00001 0.00000 0.00026 0.00043 -2.95043 D29 1.78797 -0.00021 0.00000 -0.01205 -0.01203 1.77594 D30 -1.19024 -0.00021 0.00000 -0.00605 -0.00589 -1.19613 D31 1.34581 -0.00026 0.00000 -0.00648 -0.00637 1.33944 D32 -1.63240 -0.00027 0.00000 -0.00048 -0.00023 -1.63263 D33 -1.11686 -0.00038 0.00000 0.04380 0.04387 -1.07299 D34 0.83473 -0.00019 0.00000 0.03552 0.03551 0.87023 D35 0.99571 -0.00089 0.00000 0.03920 0.03929 1.03501 D36 2.94730 -0.00070 0.00000 0.03092 0.03094 2.97823 D37 3.10952 -0.00031 0.00000 0.04129 0.04136 -3.13230 D38 -1.22208 -0.00012 0.00000 0.03301 0.03300 -1.18908 D39 0.58172 -0.00044 0.00000 -0.00698 -0.00689 0.57483 D40 -1.52541 -0.00002 0.00000 -0.00665 -0.00670 -1.53211 D41 2.74458 -0.00016 0.00000 -0.00660 -0.00665 2.73793 D42 -2.94660 -0.00043 0.00000 -0.00887 -0.00871 -2.95531 D43 1.22946 -0.00001 0.00000 -0.00854 -0.00852 1.22094 D44 -0.78373 -0.00015 0.00000 -0.00848 -0.00847 -0.79221 D45 -1.13788 -0.00064 0.00000 -0.01286 -0.01258 -1.15046 D46 3.03818 -0.00022 0.00000 -0.01253 -0.01239 3.02579 D47 1.02499 -0.00036 0.00000 -0.01248 -0.01234 1.01264 D48 -0.60085 -0.00014 0.00000 0.00114 0.00112 -0.59973 D49 2.71590 -0.00030 0.00000 -0.00481 -0.00474 2.71116 D50 2.94723 0.00001 0.00000 0.00154 0.00146 2.94870 D51 -0.01920 -0.00015 0.00000 -0.00440 -0.00440 -0.02360 D52 1.19879 0.00054 0.00000 -0.00285 -0.00318 1.19561 D53 -1.76764 0.00038 0.00000 -0.00879 -0.00904 -1.77669 D54 1.02571 0.00089 0.00000 0.04473 0.04472 1.07043 D55 -0.91422 0.00063 0.00000 0.04154 0.04166 -0.87256 D56 -3.02781 0.00051 0.00000 0.04655 0.04661 -2.98120 D57 -1.07980 0.00102 0.00000 0.04255 0.04256 -1.03725 D58 -3.01973 0.00076 0.00000 0.03936 0.03949 -2.98024 D59 1.14987 0.00064 0.00000 0.04438 0.04444 1.19431 D60 3.08430 0.00067 0.00000 0.04527 0.04523 3.12953 D61 1.14437 0.00041 0.00000 0.04207 0.04216 1.18653 D62 -0.96921 0.00029 0.00000 0.04709 0.04711 -0.92210 D63 -0.11277 0.00000 0.00000 0.04300 0.04323 -0.06954 D64 -2.46461 -0.00022 0.00000 0.04255 0.04162 -2.42299 D65 1.79211 -0.00019 0.00000 0.04098 0.04093 1.83305 D66 0.00076 -0.00012 0.00000 -0.00117 -0.00117 -0.00041 D67 2.96590 0.00032 0.00000 0.00648 0.00633 2.97223 D68 -2.97707 -0.00027 0.00000 0.00396 0.00406 -2.97300 D69 -0.01193 0.00016 0.00000 0.01160 0.01156 -0.00037 D70 0.04774 -0.00011 0.00000 -0.04651 -0.04656 0.00118 D71 -1.83556 0.00000 0.00000 -0.01790 -0.01773 -1.85329 D72 1.83354 -0.00023 0.00000 -0.03765 -0.03762 1.79592 D73 1.88664 -0.00002 0.00000 -0.03222 -0.03234 1.85430 D74 0.00334 0.00008 0.00000 -0.00361 -0.00352 -0.00018 D75 -2.61074 -0.00014 0.00000 -0.02336 -0.02341 -2.63415 D76 -1.75653 0.00012 0.00000 -0.03418 -0.03421 -1.79074 D77 2.64336 0.00023 0.00000 -0.00557 -0.00539 2.63798 D78 0.02928 0.00000 0.00000 -0.02532 -0.02528 0.00400 D79 -1.17932 -0.00055 0.00000 -0.02734 -0.02767 -1.20699 D80 1.95345 -0.00060 0.00000 -0.01491 -0.01543 1.93801 D81 -3.12620 -0.00011 0.00000 -0.02963 -0.02949 3.12749 D82 0.00657 -0.00016 0.00000 -0.01719 -0.01726 -0.01069 D83 0.48695 -0.00011 0.00000 -0.03136 -0.03130 0.45566 D84 -2.66346 -0.00016 0.00000 -0.01893 -0.01907 -2.68253 D85 -0.36088 0.00015 0.00000 -0.02781 -0.02765 -0.38853 D86 1.16502 0.00049 0.00000 0.04063 0.04075 1.20578 D87 -1.97031 0.00037 0.00000 0.03069 0.03091 -1.93940 D88 1.59721 -0.00021 0.00000 -0.03518 -0.03535 1.56186 D89 3.12311 0.00014 0.00000 0.03325 0.03306 -3.12702 D90 -0.01222 0.00002 0.00000 0.02331 0.02321 0.01099 D91 -2.03577 -0.00017 0.00000 -0.01782 -0.01773 -2.05349 D92 -0.50987 0.00018 0.00000 0.05062 0.05068 -0.45919 D93 2.63798 0.00006 0.00000 0.04068 0.04083 2.67882 D94 -1.59311 -0.00018 0.00000 -0.02751 -0.02711 -1.62022 D95 0.01634 -0.00012 0.00000 -0.03411 -0.03402 -0.01768 D96 -3.12030 -0.00022 0.00000 -0.04198 -0.04180 3.12108 D97 -0.01424 0.00018 0.00000 0.03181 0.03180 0.01756 D98 3.12039 0.00014 0.00000 0.04161 0.04146 -3.12134 Item Value Threshold Converged? Maximum Force 0.008047 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.110895 0.001800 NO RMS Displacement 0.024672 0.001200 NO Predicted change in Energy=-2.693064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630101 0.867494 -0.159321 2 6 0 0.378146 0.241294 -0.669057 3 6 0 0.226099 2.939466 -0.446577 4 6 0 1.544557 2.382031 -0.033679 5 1 0 1.838183 0.423535 0.854503 6 1 0 2.500523 0.584763 -0.811852 7 1 0 1.710050 2.673775 1.041368 8 1 0 2.371973 2.864197 -0.622155 9 6 0 -0.856714 0.805716 -0.349189 10 1 0 -1.770545 0.194390 -0.347820 11 6 0 -0.934949 2.196550 -0.234805 12 1 0 -1.910737 2.694686 -0.142566 13 1 0 0.178096 4.036078 -0.546607 14 1 0 0.451066 -0.823376 -0.945156 15 6 0 0.270780 2.460643 -2.564079 16 6 0 0.351129 1.057103 -2.677728 17 6 0 1.742308 0.734296 -3.096917 18 6 0 1.612003 3.002676 -2.912849 19 1 0 -0.626221 3.066362 -2.712776 20 1 0 -0.472625 0.386374 -2.933392 21 8 0 2.347917 -0.294753 -3.349930 22 8 0 2.094718 4.120944 -2.991456 23 8 0 2.477085 1.931352 -3.214743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489748 0.000000 3 C 2.519287 2.711595 0.000000 4 C 1.522146 2.519321 1.489816 0.000000 5 H 1.126159 2.118054 3.259069 2.170435 0.000000 6 H 1.123996 2.154726 3.294095 2.179357 1.800396 7 H 2.170414 3.258295 2.118179 1.126156 2.261618 8 H 2.179774 3.295021 2.154361 1.124013 2.902116 9 C 2.494818 1.394908 2.394757 2.889710 2.976140 10 H 3.471742 2.173077 3.395848 3.984264 3.810644 11 C 2.889908 2.394956 1.394563 2.494555 3.467049 12 H 3.984526 3.396367 2.172189 3.471119 4.495183 13 H 3.506884 3.802025 1.102210 2.205942 4.215384 14 H 2.206060 1.102303 3.802391 3.507300 2.591844 15 C 3.188846 2.920298 2.171424 2.834010 4.277062 16 C 2.830918 2.168187 2.921808 3.189154 3.884507 17 C 2.942755 2.828161 3.766427 3.483902 3.964781 18 C 3.484429 3.765931 2.829704 2.946077 4.571221 19 H 4.055384 3.628574 2.424502 3.515416 5.077725 20 H 3.514030 2.423236 3.631907 4.057094 4.437270 21 O 3.470744 3.369633 4.836502 4.336829 4.295698 22 O 4.338410 4.836511 3.371059 3.474902 5.341165 23 O 3.344365 3.707069 3.707557 3.345428 4.386396 6 7 8 9 10 6 H 0.000000 7 H 2.902282 0.000000 8 H 2.290923 1.800476 0.000000 9 C 3.396163 3.465772 3.838786 0.000000 10 H 4.313900 4.493522 4.935948 1.099458 0.000000 11 C 3.838399 2.975296 3.395810 1.397721 2.172472 12 H 4.935477 3.809493 4.312812 2.172985 2.512621 13 H 4.168405 2.593149 2.488395 3.397800 4.312225 14 H 2.490161 4.214426 4.170421 2.172420 2.515594 15 C 3.400144 3.887952 2.889452 2.985928 3.770240 16 C 2.885220 4.276912 3.402173 2.635181 3.267146 17 C 2.412214 4.570342 3.325268 3.782860 4.493236 18 C 3.324148 3.969084 2.417438 4.182530 5.089938 19 H 4.421354 4.439131 3.660701 3.278749 3.892392 20 H 3.657855 5.078877 4.424157 2.646031 2.899420 21 O 2.690479 5.338776 4.173763 4.526052 5.119927 22 O 4.173719 4.301854 2.696270 5.165585 6.111211 23 O 2.754585 4.387940 2.757310 4.537915 5.410974 11 12 13 14 15 11 C 0.000000 12 H 1.099459 0.000000 13 H 2.172546 2.515115 0.000000 14 H 3.397880 4.312659 4.883406 0.000000 15 C 2.636104 3.267647 2.561401 3.665815 0.000000 16 C 2.986672 3.771573 3.666866 2.558905 1.410425 17 C 4.183011 5.090782 4.455627 2.953595 2.330147 18 C 3.782687 4.492107 2.953491 4.456261 1.488059 19 H 2.644281 2.897257 2.505905 4.406256 1.092528 20 H 3.282202 3.896816 4.409140 2.503954 2.234197 21 O 5.166024 6.112288 5.596681 3.108123 3.538964 22 O 4.525628 5.118013 3.107721 5.597789 2.503198 23 O 4.537878 5.410538 4.102946 4.104181 2.360359 16 17 18 19 20 16 C 0.000000 17 C 1.488390 0.000000 18 C 2.330309 2.279563 0.000000 19 H 2.234628 3.346047 2.248051 0.000000 20 H 1.092617 2.248048 3.345315 2.693436 0.000000 21 O 2.503304 1.220540 3.406706 4.533052 2.931365 22 O 3.539160 3.406568 1.220540 2.931436 4.532288 23 O 2.360590 1.409512 1.409695 3.342263 3.341692 21 22 23 21 O 0.000000 22 O 4.437453 0.000000 23 O 2.233943 2.233914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964653 0.762847 1.437372 2 6 0 1.370361 1.355823 0.132331 3 6 0 1.371307 -1.355769 0.136254 4 6 0 0.965907 -0.759296 1.439873 5 1 0 1.690196 1.134472 2.214365 6 1 0 -0.047011 1.146612 1.741721 7 1 0 1.692829 -1.127142 2.217369 8 1 0 -0.044765 -1.144306 1.746004 9 6 0 2.307697 0.697883 -0.664088 10 1 0 2.916021 1.253990 -1.391751 11 6 0 2.307862 -0.699836 -0.662132 12 1 0 2.915753 -1.258628 -1.388100 13 1 0 1.212005 -2.441641 0.034407 14 1 0 1.212523 2.441761 0.027934 15 6 0 -0.291746 -0.705442 -1.099226 16 6 0 -0.291336 0.704983 -1.099012 17 6 0 -1.425075 1.139443 -0.238092 18 6 0 -1.425161 -1.140120 -0.238561 19 1 0 0.066788 -1.347304 -1.907362 20 1 0 0.064598 1.346130 -1.908983 21 8 0 -1.886797 2.218439 0.097017 22 8 0 -1.887109 -2.219014 0.096566 23 8 0 -2.076813 -0.000306 0.274677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201984 0.8806674 0.6751912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5434784763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.009485 -0.000222 -0.003767 Ang= -1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504168435745E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 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 0.000009859 0.000078915 0.000128364 2 6 -0.000363815 0.000319794 -0.000057065 3 6 0.000004181 -0.000328609 -0.000151914 4 6 -0.000074865 -0.000016038 -0.000013005 5 1 0.000002931 0.000025623 0.000012168 6 1 0.000010024 -0.000076680 0.000019836 7 1 -0.000004249 -0.000011801 -0.000001116 8 1 0.000006972 0.000007304 -0.000006032 9 6 0.000303086 0.001110464 -0.000034607 10 1 -0.000004681 0.000105474 0.000045061 11 6 0.000295968 -0.001036437 -0.000228373 12 1 -0.000061156 -0.000204834 0.000025446 13 1 -0.000041622 0.000002769 -0.000006882 14 1 0.000002483 0.000034780 -0.000004691 15 6 0.000013976 -0.000069891 0.000237790 16 6 -0.000001404 0.000120272 -0.000038440 17 6 -0.000077708 -0.000051323 -0.000029716 18 6 0.000004785 0.000007593 0.000034314 19 1 -0.000015008 -0.000003449 0.000002292 20 1 -0.000012069 -0.000030009 0.000053546 21 8 0.000018507 -0.000001795 0.000020850 22 8 0.000005661 -0.000000453 0.000031510 23 8 -0.000021857 0.000018332 -0.000039334 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110464 RMS 0.000212121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001224315 RMS 0.000113859 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 26 27 28 30 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 --- -0.10387 -0.00118 0.00289 0.00603 0.00730 Eigenvalues --- 0.01065 0.01356 0.01471 0.01609 0.01901 Eigenvalues --- 0.01958 0.02158 0.02261 0.02789 0.02924 Eigenvalues --- 0.02988 0.03122 0.03307 0.03423 0.03552 Eigenvalues --- 0.03640 0.03854 0.04165 0.04244 0.04268 Eigenvalues --- 0.04397 0.05058 0.05351 0.06899 0.07147 Eigenvalues --- 0.07750 0.08652 0.09601 0.10060 0.10533 Eigenvalues --- 0.10851 0.11365 0.14342 0.15078 0.22831 Eigenvalues --- 0.26144 0.27113 0.29128 0.30448 0.31417 Eigenvalues --- 0.31591 0.31855 0.32227 0.32261 0.32807 Eigenvalues --- 0.33129 0.34749 0.35083 0.36876 0.37246 Eigenvalues --- 0.37403 0.38930 0.47145 0.50094 0.53230 Eigenvalues --- 0.70947 1.18896 1.19902 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55678 0.46602 0.22017 -0.21164 0.19563 R5 D75 D91 R19 D93 1 -0.16302 -0.15491 0.15188 -0.14629 0.13412 RFO step: Lambda0=1.199395484D-06 Lambda=-1.17825383D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07371821 RMS(Int)= 0.00300663 Iteration 2 RMS(Cart)= 0.00346298 RMS(Int)= 0.00124249 Iteration 3 RMS(Cart)= 0.00000380 RMS(Int)= 0.00124249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81522 -0.00006 0.00000 0.00274 0.00202 2.81723 R2 2.87644 -0.00022 0.00000 -0.00316 -0.00319 2.87325 R3 2.12813 0.00000 0.00000 0.00034 0.00034 2.12848 R4 2.12404 0.00003 0.00000 -0.00056 0.00070 2.12475 R5 2.63599 -0.00035 0.00000 -0.01068 -0.01037 2.62563 R6 2.08305 -0.00003 0.00000 -0.00035 -0.00035 2.08270 R7 4.09728 -0.00012 0.00000 -0.01654 -0.02067 4.07661 R8 4.57925 -0.00003 0.00000 -0.05696 -0.05610 4.52315 R9 2.81534 -0.00014 0.00000 -0.00265 -0.00204 2.81331 R10 2.63534 -0.00014 0.00000 -0.01261 -0.01240 2.62294 R11 2.08288 0.00001 0.00000 0.00052 0.00052 2.08340 R12 4.10340 -0.00027 0.00000 0.02777 0.02813 4.13153 R13 2.12813 0.00000 0.00000 -0.00046 -0.00046 2.12767 R14 2.12408 0.00001 0.00000 0.00069 0.00069 2.12477 R15 4.55842 0.00009 0.00000 0.01053 0.01204 4.57047 R16 2.07767 -0.00005 0.00000 0.00010 0.00010 2.07778 R17 2.64131 -0.00122 0.00000 -0.01801 -0.01746 2.62385 R18 2.07768 -0.00004 0.00000 0.00105 0.00105 2.07873 R19 2.66532 -0.00026 0.00000 -0.00206 -0.00285 2.66247 R20 2.81202 -0.00001 0.00000 -0.00352 -0.00382 2.80820 R21 2.06458 0.00001 0.00000 -0.00110 -0.00110 2.06348 R22 2.81265 -0.00006 0.00000 0.00199 0.00127 2.81392 R23 2.06475 -0.00001 0.00000 0.00216 0.00387 2.06861 R24 2.30649 0.00001 0.00000 -0.00033 -0.00033 2.30616 R25 2.66359 0.00004 0.00000 0.00045 0.00075 2.66434 R26 2.30649 0.00000 0.00000 -0.00024 -0.00024 2.30625 R27 2.66394 0.00004 0.00000 0.00203 0.00205 2.66599 A1 1.98150 -0.00009 0.00000 -0.00649 -0.00733 1.97417 A2 1.87298 0.00004 0.00000 0.00241 0.00291 1.87588 A3 1.92454 -0.00001 0.00000 -0.00418 -0.00556 1.91898 A4 1.90533 -0.00002 0.00000 -0.00318 -0.00269 1.90264 A5 1.91955 0.00008 0.00000 0.01140 0.01208 1.93162 A6 1.85499 0.00000 0.00000 0.00018 0.00083 1.85582 A7 2.08911 -0.00003 0.00000 -0.00456 -0.00387 2.08524 A8 2.02206 -0.00003 0.00000 -0.00250 -0.00281 2.01925 A9 1.74092 0.00009 0.00000 -0.01080 -0.01211 1.72881 A10 2.20137 0.00009 0.00000 -0.01447 -0.01934 2.18203 A11 2.10228 0.00006 0.00000 -0.00154 -0.00179 2.10049 A12 1.61998 -0.00004 0.00000 0.02933 0.02912 1.64910 A13 1.44974 -0.00001 0.00000 0.07297 0.07432 1.52406 A14 1.70338 -0.00003 0.00000 0.00254 0.00308 1.70646 A15 1.41719 -0.00003 0.00000 -0.04171 -0.04049 1.37670 A16 2.08907 -0.00003 0.00000 0.00511 0.00556 2.09463 A17 2.02190 -0.00003 0.00000 0.00300 0.00278 2.02468 A18 1.74117 0.00012 0.00000 0.00738 0.00540 1.74657 A19 2.10312 0.00006 0.00000 -0.00240 -0.00245 2.10068 A20 1.61856 -0.00005 0.00000 -0.02019 -0.02060 1.59796 A21 1.70297 -0.00006 0.00000 -0.00134 0.00022 1.70319 A22 1.98139 -0.00011 0.00000 0.00082 -0.00028 1.98111 A23 1.90530 -0.00001 0.00000 0.00085 0.00144 1.90674 A24 1.92009 0.00008 0.00000 -0.00246 -0.00238 1.91772 A25 1.87307 0.00005 0.00000 0.00224 0.00311 1.87617 A26 1.92394 0.00002 0.00000 -0.00021 -0.00040 1.92355 A27 1.85509 -0.00001 0.00000 -0.00124 -0.00141 1.85368 A28 1.86601 -0.00004 0.00000 -0.01667 -0.02190 1.84411 A29 2.10726 0.00002 0.00000 0.00251 0.00285 2.11011 A30 2.06117 0.00017 0.00000 0.00108 0.00053 2.06169 A31 2.10210 -0.00018 0.00000 -0.00462 -0.00453 2.09757 A32 2.06130 0.00010 0.00000 0.00371 0.00293 2.06423 A33 2.10631 0.00017 0.00000 0.01791 0.01822 2.12453 A34 2.10294 -0.00027 0.00000 -0.02303 -0.02275 2.08019 A35 1.87463 -0.00003 0.00000 -0.00786 -0.01170 1.86293 A36 1.73836 -0.00001 0.00000 -0.04063 -0.03994 1.69842 A37 1.56437 0.00002 0.00000 -0.00103 0.00139 1.56576 A38 1.86737 0.00005 0.00000 0.00383 0.00375 1.87112 A39 2.19879 -0.00007 0.00000 0.00442 0.00400 2.20278 A40 2.10153 0.00003 0.00000 0.01578 0.01534 2.11687 A41 1.87600 -0.00008 0.00000 0.00284 0.00010 1.87610 A42 1.73926 0.00000 0.00000 0.05132 0.05009 1.78935 A43 1.86687 0.00007 0.00000 -0.00177 -0.00142 1.86545 A44 2.19788 -0.00005 0.00000 0.00637 0.00648 2.20436 A45 2.10093 -0.00001 0.00000 -0.01801 -0.01798 2.08295 A46 1.61125 0.00002 0.00000 -0.00827 -0.01217 1.59908 A47 1.55894 -0.00001 0.00000 -0.06255 -0.06039 1.49855 A48 1.53877 -0.00001 0.00000 0.11142 0.11244 1.65121 A49 2.35324 0.00002 0.00000 0.00007 -0.00019 2.35305 A50 1.90350 -0.00005 0.00000 -0.00095 -0.00161 1.90189 A51 2.02644 0.00003 0.00000 0.00083 0.00164 2.02808 A52 2.35364 0.00002 0.00000 0.00111 0.00148 2.35511 A53 1.90338 -0.00005 0.00000 -0.00256 -0.00345 1.89993 A54 2.02617 0.00003 0.00000 0.00140 0.00180 2.02797 A55 1.88348 -0.00002 0.00000 0.00065 0.00063 1.88411 D1 -0.57331 0.00004 0.00000 -0.04892 -0.04868 -0.62199 D2 2.95876 0.00004 0.00000 -0.02564 -0.02641 2.93235 D3 1.15352 0.00003 0.00000 -0.02200 -0.02266 1.13086 D4 1.24420 0.00005 0.00000 0.04230 0.04148 1.28568 D5 1.53366 -0.00001 0.00000 -0.05528 -0.05458 1.47908 D6 -1.21746 0.00000 0.00000 -0.03200 -0.03231 -1.24977 D7 -3.02270 -0.00001 0.00000 -0.02837 -0.02856 -3.05126 D8 -2.93201 0.00001 0.00000 0.03594 0.03558 -2.89644 D9 -2.73623 0.00001 0.00000 -0.05590 -0.05488 -2.79112 D10 0.79583 0.00002 0.00000 -0.03262 -0.03261 0.76322 D11 -1.00941 0.00001 0.00000 -0.02898 -0.02886 -1.03827 D12 -0.91873 0.00003 0.00000 0.03532 0.03527 -0.88345 D13 -0.00101 0.00000 0.00000 0.07024 0.07002 0.06900 D14 2.08766 -0.00002 0.00000 0.07421 0.07479 2.16245 D15 -2.16621 0.00000 0.00000 0.07182 0.07257 -2.09364 D16 -2.08966 0.00001 0.00000 0.07362 0.07291 -2.01675 D17 -0.00099 -0.00001 0.00000 0.07759 0.07768 0.07670 D18 2.02833 0.00001 0.00000 0.07519 0.07546 2.10379 D19 2.16463 -0.00002 0.00000 0.06878 0.06659 2.23122 D20 -2.02989 -0.00004 0.00000 0.07275 0.07137 -1.95852 D21 -0.00057 -0.00002 0.00000 0.07035 0.06914 0.06857 D22 0.73962 -0.00004 0.00000 0.10256 0.10207 0.84169 D23 -1.45871 0.00003 0.00000 0.10570 0.10682 -1.35188 D24 2.76420 0.00000 0.00000 0.10339 0.10315 2.86734 D25 -2.71134 0.00005 0.00000 -0.00962 -0.01070 -2.72204 D26 0.59977 0.00004 0.00000 -0.00233 -0.00274 0.59703 D27 0.02164 0.00002 0.00000 -0.03424 -0.03428 -0.01264 D28 -2.95043 0.00001 0.00000 -0.02695 -0.02632 -2.97675 D29 1.77594 -0.00002 0.00000 -0.01371 -0.01321 1.76273 D30 -1.19613 -0.00004 0.00000 -0.00642 -0.00525 -1.20138 D31 1.33944 -0.00003 0.00000 -0.03696 -0.03514 1.30431 D32 -1.63263 -0.00005 0.00000 -0.02967 -0.02718 -1.65981 D33 -1.07299 -0.00008 0.00000 -0.11750 -0.11815 -1.19115 D34 0.87023 -0.00002 0.00000 -0.09780 -0.09872 0.77151 D35 1.03501 -0.00010 0.00000 -0.11718 -0.11751 0.91750 D36 2.97823 -0.00005 0.00000 -0.09748 -0.09808 2.88015 D37 -3.13230 -0.00005 0.00000 -0.11295 -0.11312 3.03776 D38 -1.18908 0.00000 0.00000 -0.09325 -0.09369 -1.28277 D39 0.57483 -0.00006 0.00000 -0.04970 -0.04980 0.52503 D40 -1.53211 -0.00001 0.00000 -0.05283 -0.05359 -1.58569 D41 2.73793 -0.00003 0.00000 -0.05250 -0.05343 2.68450 D42 -2.95531 -0.00005 0.00000 -0.03497 -0.03418 -2.98949 D43 1.22094 0.00000 0.00000 -0.03810 -0.03796 1.18298 D44 -0.79221 -0.00002 0.00000 -0.03777 -0.03781 -0.83002 D45 -1.15046 -0.00006 0.00000 -0.03166 -0.03017 -1.18063 D46 3.02579 -0.00001 0.00000 -0.03479 -0.03396 2.99184 D47 1.01264 -0.00003 0.00000 -0.03445 -0.03380 0.97884 D48 -0.59973 -0.00002 0.00000 -0.00495 -0.00491 -0.60464 D49 2.71116 -0.00004 0.00000 0.00672 0.00781 2.71897 D50 2.94870 -0.00001 0.00000 -0.02168 -0.02250 2.92620 D51 -0.02360 -0.00002 0.00000 -0.01001 -0.00977 -0.03337 D52 1.19561 0.00008 0.00000 -0.00747 -0.00998 1.18563 D53 -1.77669 0.00007 0.00000 0.00421 0.00275 -1.77394 D54 1.07043 0.00010 0.00000 -0.10769 -0.10717 0.96326 D55 -0.87256 0.00006 0.00000 -0.09311 -0.09259 -0.96515 D56 -2.98120 0.00003 0.00000 -0.10520 -0.10506 -3.08626 D57 -1.03725 0.00012 0.00000 -0.10948 -0.10901 -1.14626 D58 -2.98024 0.00008 0.00000 -0.09491 -0.09443 -3.07467 D59 1.19431 0.00005 0.00000 -0.10699 -0.10691 1.08740 D60 3.12953 0.00008 0.00000 -0.10313 -0.10289 3.02664 D61 1.18653 0.00005 0.00000 -0.08856 -0.08831 1.09823 D62 -0.92210 0.00002 0.00000 -0.10064 -0.10079 -1.02289 D63 -0.06954 -0.00002 0.00000 -0.15954 -0.15784 -0.22738 D64 -2.42299 -0.00004 0.00000 -0.15658 -0.15755 -2.58054 D65 1.83305 -0.00007 0.00000 -0.15679 -0.15487 1.67818 D66 -0.00041 -0.00002 0.00000 0.02949 0.02991 0.02950 D67 2.97223 0.00004 0.00000 0.02197 0.02158 2.99381 D68 -2.97300 -0.00005 0.00000 0.03604 0.03707 -2.93594 D69 -0.00037 0.00001 0.00000 0.02852 0.02873 0.02837 D70 0.00118 0.00001 0.00000 0.13156 0.13075 0.13193 D71 -1.85329 0.00002 0.00000 0.07336 0.07472 -1.77857 D72 1.79592 -0.00002 0.00000 0.10596 0.10576 1.90169 D73 1.85430 0.00000 0.00000 0.08422 0.08284 1.93714 D74 -0.00018 0.00001 0.00000 0.02602 0.02681 0.02664 D75 -2.63415 -0.00003 0.00000 0.05862 0.05786 -2.57629 D76 -1.79074 0.00003 0.00000 0.13719 0.13654 -1.65420 D77 2.63798 0.00004 0.00000 0.07899 0.08051 2.71848 D78 0.00400 0.00000 0.00000 0.11159 0.11155 0.11555 D79 -1.20699 -0.00001 0.00000 -0.08957 -0.09195 -1.29894 D80 1.93801 -0.00002 0.00000 -0.06972 -0.07382 1.86419 D81 3.12749 0.00002 0.00000 -0.06609 -0.06490 3.06259 D82 -0.01069 0.00001 0.00000 -0.04624 -0.04678 -0.05747 D83 0.45566 0.00002 0.00000 -0.11183 -0.11169 0.34397 D84 -2.68253 0.00001 0.00000 -0.09198 -0.09357 -2.77609 D85 -0.38853 0.00004 0.00000 0.09442 0.09619 -0.29234 D86 1.20578 0.00004 0.00000 -0.00208 -0.00107 1.20470 D87 -1.93940 0.00005 0.00000 -0.02064 -0.01858 -1.95798 D88 1.56186 -0.00003 0.00000 0.11731 0.11633 1.67820 D89 -3.12702 -0.00003 0.00000 0.02081 0.01907 -3.10794 D90 0.01099 -0.00002 0.00000 0.00225 0.00157 0.01256 D91 -2.05349 -0.00001 0.00000 0.09505 0.09594 -1.95755 D92 -0.45919 -0.00001 0.00000 -0.00146 -0.00132 -0.46051 D93 2.67882 0.00000 0.00000 -0.02002 -0.01882 2.65999 D94 -1.62022 0.00001 0.00000 -0.06095 -0.05691 -1.67713 D95 -0.01768 0.00003 0.00000 -0.03127 -0.03092 -0.04859 D96 3.12108 0.00004 0.00000 -0.04593 -0.04476 3.07633 D97 0.01756 -0.00002 0.00000 0.04755 0.04760 0.06516 D98 -3.12134 -0.00003 0.00000 0.06321 0.06189 -3.05944 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.327070 0.001800 NO RMS Displacement 0.073629 0.001200 NO Predicted change in Energy=-3.459981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.596583 0.812828 -0.135862 2 6 0 0.326887 0.239057 -0.666132 3 6 0 0.273039 2.930747 -0.446759 4 6 0 1.580830 2.331482 -0.063475 5 1 0 1.748820 0.397644 0.900039 6 1 0 2.466326 0.453759 -0.751344 7 1 0 1.805364 2.655149 0.991280 8 1 0 2.403759 2.753256 -0.703105 9 6 0 -0.881956 0.848145 -0.352754 10 1 0 -1.822966 0.279862 -0.374635 11 6 0 -0.904050 2.230305 -0.222288 12 1 0 -1.870999 2.743539 -0.114418 13 1 0 0.256844 4.027922 -0.553644 14 1 0 0.359541 -0.830357 -0.930610 15 6 0 0.233459 2.432805 -2.575243 16 6 0 0.403918 1.037366 -2.668753 17 6 0 1.821835 0.799947 -3.056631 18 6 0 1.530474 3.059558 -2.940264 19 1 0 -0.708040 2.976059 -2.679177 20 1 0 -0.360466 0.309041 -2.957796 21 8 0 2.492782 -0.189844 -3.300432 22 8 0 1.921641 4.205582 -3.091999 23 8 0 2.479317 2.041746 -3.172781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490814 0.000000 3 C 2.516745 2.701151 0.000000 4 C 1.520459 2.512729 1.488739 0.000000 5 H 1.126341 2.121305 3.226206 2.167097 0.000000 6 H 1.124368 2.151873 3.322462 2.187032 1.801397 7 H 2.169835 3.281830 2.119418 1.125915 2.260056 8 H 2.176823 3.261282 2.153412 1.124381 2.923683 9 C 2.488261 1.389422 2.383292 2.889512 2.948461 10 H 3.469060 2.169909 3.380182 3.986451 3.794248 11 C 2.875739 2.382702 1.388000 2.492004 3.414086 12 H 3.968907 3.377501 2.177704 3.476709 4.431188 13 H 3.508029 3.791181 1.102488 2.207060 4.185464 14 H 2.204984 1.102117 3.793085 3.498670 2.605639 15 C 3.230018 2.909633 2.186311 2.852131 4.302997 16 C 2.808630 2.157248 2.922204 3.138045 3.867077 17 C 2.929470 2.874709 3.708167 3.370855 3.977740 18 C 3.594000 3.817790 2.795587 2.967920 4.677755 19 H 4.057007 3.551704 2.438905 3.535011 5.049274 20 H 3.470901 2.393549 3.685102 4.029391 4.397708 21 O 3.438463 3.437236 4.775855 4.203169 4.306109 22 O 4.511673 4.915424 3.367549 3.577760 5.519659 23 O 3.392984 3.763766 3.617897 3.249463 4.452479 6 7 8 9 10 6 H 0.000000 7 H 2.884394 0.000000 8 H 2.300854 1.799623 0.000000 9 C 3.394909 3.506192 3.814199 0.000000 10 H 4.309313 4.546701 4.908235 1.099511 0.000000 11 C 3.846485 2.999027 3.383233 1.388479 2.161445 12 H 4.945822 3.840055 4.315113 2.151169 2.477846 13 H 4.206606 2.582482 2.501271 3.383519 4.290176 14 H 2.473789 4.234716 4.131932 2.166241 2.510983 15 C 3.496988 3.903897 2.884059 2.948687 3.702259 16 C 2.875861 4.239943 3.287463 2.655772 3.285697 17 C 2.418587 4.452823 3.113380 3.824102 4.555015 18 C 3.529501 3.961837 2.421019 4.171975 5.055168 19 H 4.489447 4.460094 3.692939 3.157611 3.717990 20 H 3.588890 5.078410 4.324207 2.710872 2.968582 21 O 2.629215 5.194739 3.926305 4.599465 5.235131 22 O 4.455505 4.369272 2.836990 5.161008 6.067737 23 O 2.895726 4.262615 2.571237 4.547020 5.426186 11 12 13 14 15 11 C 0.000000 12 H 1.100016 0.000000 13 H 2.165387 2.523941 0.000000 14 H 3.386153 4.291178 4.873964 0.000000 15 C 2.621322 3.252838 2.575229 3.656356 0.000000 16 C 3.019781 3.822421 3.665889 2.551763 1.408919 17 C 4.184480 5.105995 4.374238 3.052238 2.328282 18 C 3.741920 4.433429 2.873294 4.532243 1.486038 19 H 2.575048 2.825690 2.560334 4.322732 1.091946 20 H 3.386701 4.036494 4.471141 2.434363 2.238184 21 O 5.183682 6.148008 5.507614 3.252234 3.536768 22 O 4.485699 5.038619 3.040783 5.698460 2.501946 23 O 4.493121 5.363892 3.967891 4.215419 2.356662 16 17 18 19 20 16 C 0.000000 17 C 1.489061 0.000000 18 C 2.330688 2.281287 0.000000 19 H 2.234970 3.358303 2.255235 0.000000 20 H 1.094663 2.239017 3.337859 2.703964 0.000000 21 O 2.503680 1.220367 3.407985 4.544685 2.916730 22 O 3.538392 3.407281 1.220413 2.932128 4.517639 23 O 2.360107 1.409907 1.410782 3.357950 3.333595 21 22 23 21 O 0.000000 22 O 4.437276 0.000000 23 O 2.235279 2.236004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062750 0.898467 1.348409 2 6 0 1.481732 1.299648 -0.024921 3 6 0 1.269160 -1.374830 0.288445 4 6 0 0.893487 -0.604339 1.505637 5 1 0 1.857697 1.254883 2.062322 6 1 0 0.117498 1.436390 1.633610 7 1 0 1.545905 -0.965080 2.349379 8 1 0 -0.164531 -0.840758 1.803859 9 6 0 2.349153 0.483778 -0.740764 10 1 0 2.975791 0.894472 -1.545488 11 6 0 2.250830 -0.889973 -0.564657 12 1 0 2.827547 -1.557645 -1.221655 13 1 0 1.023655 -2.449553 0.301745 14 1 0 1.419113 2.377136 -0.247992 15 6 0 -0.315724 -0.733587 -1.074239 16 6 0 -0.273685 0.674207 -1.111682 17 6 0 -1.381300 1.163122 -0.244817 18 6 0 -1.468073 -1.116352 -0.217565 19 1 0 0.073569 -1.411081 -1.836997 20 1 0 0.061936 1.290416 -1.951879 21 8 0 -1.816844 2.262672 0.056159 22 8 0 -1.997243 -2.170767 0.094838 23 8 0 -2.054434 0.054342 0.307757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237871 0.8785169 0.6740360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6586129753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999253 0.031893 -0.000699 0.021829 Ang= 4.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495283828283E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9989 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 -0.000396798 -0.001419868 0.000118264 2 6 0.005932450 -0.005227057 0.000972931 3 6 0.003162941 0.005300052 0.000746526 4 6 0.001808184 0.000899730 -0.000647527 5 1 -0.000055159 -0.000317256 -0.000216154 6 1 0.000094613 0.001039286 0.000471245 7 1 -0.000214525 0.000003043 0.000121362 8 1 0.000035338 0.000215453 0.000058815 9 6 -0.003693795 -0.009323284 -0.000421870 10 1 -0.000185594 -0.000805293 0.000674969 11 6 -0.007151335 0.006775807 0.001207320 12 1 0.000621409 0.002299762 -0.000109135 13 1 0.000451662 0.000168064 0.000065223 14 1 0.000169666 -0.000230841 -0.000532716 15 6 0.000446112 -0.000444875 0.000490853 16 6 -0.002794935 -0.000702536 -0.002004493 17 6 0.000556975 0.001049476 -0.000180780 18 6 0.000196414 -0.000644935 -0.000361168 19 1 0.000423972 0.000278129 -0.001398049 20 1 -0.000308140 0.001114401 0.000856748 21 8 0.000286701 0.000201488 0.000606801 22 8 0.000320562 -0.000265969 0.001082576 23 8 0.000293284 0.000037224 -0.001601742 ------------------------------------------------------------------- Cartesian Forces: Max 0.009323284 RMS 0.002222483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010813801 RMS 0.001192999 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 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 --- -0.10392 0.00075 0.00334 0.00698 0.00719 Eigenvalues --- 0.01073 0.01354 0.01472 0.01616 0.01901 Eigenvalues --- 0.01962 0.02165 0.02261 0.02801 0.02925 Eigenvalues --- 0.02990 0.03123 0.03306 0.03428 0.03555 Eigenvalues --- 0.03659 0.03862 0.04165 0.04239 0.04286 Eigenvalues --- 0.04406 0.05024 0.05335 0.06885 0.07137 Eigenvalues --- 0.07749 0.08651 0.09578 0.10105 0.10556 Eigenvalues --- 0.10858 0.11352 0.14310 0.15049 0.22841 Eigenvalues --- 0.26133 0.27092 0.29113 0.30514 0.31432 Eigenvalues --- 0.31593 0.31851 0.32226 0.32261 0.32803 Eigenvalues --- 0.33113 0.34741 0.35114 0.36875 0.37222 Eigenvalues --- 0.37403 0.38917 0.47120 0.50066 0.53531 Eigenvalues --- 0.70971 1.18894 1.19902 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.56027 0.46425 0.21939 -0.20956 0.19394 R5 D91 D75 R19 D93 1 -0.16603 0.15204 -0.15117 -0.14547 0.13204 RFO step: Lambda0=3.362506803D-05 Lambda=-1.44402017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03458942 RMS(Int)= 0.00078320 Iteration 2 RMS(Cart)= 0.00088139 RMS(Int)= 0.00029865 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00029865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81723 0.00097 0.00000 -0.00239 -0.00240 2.81484 R2 2.87325 0.00288 0.00000 0.00400 0.00400 2.87725 R3 2.12848 -0.00009 0.00000 -0.00018 -0.00018 2.12830 R4 2.12475 -0.00051 0.00000 -0.00138 -0.00113 2.12361 R5 2.62563 0.00502 0.00000 0.01165 0.01168 2.63730 R6 2.08270 0.00036 0.00000 0.00014 0.00014 2.08284 R7 4.07661 0.00150 0.00000 0.01740 0.01623 4.09284 R8 4.52315 0.00024 0.00000 0.03028 0.03066 4.55381 R9 2.81331 0.00180 0.00000 0.00254 0.00264 2.81595 R10 2.62294 0.00536 0.00000 0.01444 0.01444 2.63738 R11 2.08340 0.00015 0.00000 -0.00023 -0.00023 2.08317 R12 4.13153 0.00195 0.00000 -0.01833 -0.01818 4.11335 R13 2.12767 0.00007 0.00000 0.00030 0.00030 2.12798 R14 2.12477 0.00007 0.00000 -0.00023 -0.00023 2.12454 R15 4.57047 -0.00022 0.00000 0.02437 0.02465 4.59512 R16 2.07778 0.00056 0.00000 -0.00007 -0.00007 2.07771 R17 2.62385 0.01081 0.00000 0.01814 0.01817 2.64201 R18 2.07873 0.00052 0.00000 -0.00111 -0.00111 2.07762 R19 2.66247 0.00190 0.00000 0.00204 0.00191 2.66438 R20 2.80820 0.00029 0.00000 0.00182 0.00182 2.81002 R21 2.06348 -0.00009 0.00000 0.00058 0.00058 2.06406 R22 2.81392 0.00139 0.00000 0.00164 0.00138 2.81529 R23 2.06861 -0.00025 0.00000 -0.00458 -0.00416 2.06445 R24 2.30616 -0.00013 0.00000 0.00038 0.00038 2.30654 R25 2.66434 -0.00060 0.00000 -0.00115 -0.00109 2.66325 R26 2.30625 -0.00028 0.00000 0.00018 0.00018 2.30643 R27 2.66599 -0.00088 0.00000 -0.00299 -0.00289 2.66310 A1 1.97417 0.00090 0.00000 0.00546 0.00530 1.97947 A2 1.87588 -0.00051 0.00000 -0.00437 -0.00433 1.87155 A3 1.91898 0.00015 0.00000 0.00275 0.00271 1.92169 A4 1.90264 0.00047 0.00000 0.00228 0.00249 1.90513 A5 1.93162 -0.00103 0.00000 -0.00610 -0.00625 1.92537 A6 1.85582 -0.00001 0.00000 -0.00032 -0.00017 1.85565 A7 2.08524 0.00059 0.00000 -0.00151 -0.00131 2.08392 A8 2.01925 0.00029 0.00000 0.00548 0.00541 2.02466 A9 1.72881 -0.00058 0.00000 0.01107 0.01083 1.73964 A10 2.18203 -0.00055 0.00000 0.01732 0.01581 2.19783 A11 2.10049 -0.00071 0.00000 0.00149 0.00135 2.10184 A12 1.64910 -0.00010 0.00000 -0.02046 -0.02051 1.62859 A13 1.52406 -0.00060 0.00000 -0.04597 -0.04552 1.47854 A14 1.70646 0.00025 0.00000 -0.00318 -0.00315 1.70331 A15 1.37670 0.00048 0.00000 0.02071 0.02100 1.39770 A16 2.09463 0.00040 0.00000 -0.00054 -0.00037 2.09426 A17 2.02468 0.00004 0.00000 -0.00583 -0.00591 2.01877 A18 1.74657 -0.00097 0.00000 -0.00248 -0.00282 1.74375 A19 2.10068 -0.00038 0.00000 0.00412 0.00408 2.10476 A20 1.59796 0.00011 0.00000 0.00750 0.00723 1.60518 A21 1.70319 0.00068 0.00000 0.00119 0.00159 1.70478 A22 1.98111 0.00104 0.00000 0.00238 0.00224 1.98335 A23 1.90674 0.00014 0.00000 -0.00245 -0.00228 1.90446 A24 1.91772 -0.00060 0.00000 0.00269 0.00261 1.92033 A25 1.87617 -0.00049 0.00000 -0.00171 -0.00157 1.87460 A26 1.92355 -0.00031 0.00000 -0.00169 -0.00175 1.92180 A27 1.85368 0.00017 0.00000 0.00053 0.00051 1.85419 A28 1.84411 0.00039 0.00000 -0.00237 -0.00339 1.84072 A29 2.11011 0.00016 0.00000 -0.00156 -0.00148 2.10863 A30 2.06169 -0.00122 0.00000 0.00053 0.00038 2.06208 A31 2.09757 0.00102 0.00000 0.00254 0.00255 2.10012 A32 2.06423 -0.00170 0.00000 -0.00360 -0.00378 2.06046 A33 2.12453 -0.00153 0.00000 -0.02083 -0.02078 2.10375 A34 2.08019 0.00322 0.00000 0.02580 0.02586 2.10605 A35 1.86293 0.00066 0.00000 0.00445 0.00354 1.86647 A36 1.69842 -0.00035 0.00000 0.01731 0.01767 1.71609 A37 1.56576 -0.00020 0.00000 0.00729 0.00777 1.57353 A38 1.87112 -0.00031 0.00000 0.00047 0.00026 1.87138 A39 2.20278 0.00060 0.00000 -0.00216 -0.00223 2.20055 A40 2.11687 -0.00036 0.00000 -0.01167 -0.01180 2.10507 A41 1.87610 0.00093 0.00000 0.00763 0.00684 1.88294 A42 1.78935 -0.00029 0.00000 -0.03051 -0.03067 1.75867 A43 1.86545 -0.00121 0.00000 -0.00301 -0.00289 1.86256 A44 2.20436 0.00051 0.00000 -0.00911 -0.00900 2.19536 A45 2.08295 0.00071 0.00000 0.01869 0.01859 2.10154 A46 1.59908 -0.00002 0.00000 0.01234 0.01159 1.61067 A47 1.49855 -0.00017 0.00000 0.00358 0.00391 1.50246 A48 1.65121 0.00012 0.00000 -0.03627 -0.03595 1.61526 A49 2.35305 -0.00006 0.00000 0.00011 0.00019 2.35324 A50 1.90189 0.00092 0.00000 0.00361 0.00336 1.90525 A51 2.02808 -0.00086 0.00000 -0.00346 -0.00340 2.02468 A52 2.35511 -0.00030 0.00000 -0.00103 -0.00092 2.35419 A53 1.89993 0.00093 0.00000 0.00250 0.00216 1.90208 A54 2.02797 -0.00062 0.00000 -0.00117 -0.00107 2.02691 A55 1.88411 -0.00031 0.00000 -0.00059 -0.00091 1.88320 D1 -0.62199 -0.00048 0.00000 0.01056 0.01055 -0.61143 D2 2.93235 -0.00074 0.00000 -0.00352 -0.00371 2.92864 D3 1.13086 -0.00079 0.00000 -0.00728 -0.00745 1.12341 D4 1.28568 -0.00129 0.00000 -0.04447 -0.04492 1.24076 D5 1.47908 0.00031 0.00000 0.01381 0.01398 1.49306 D6 -1.24977 0.00006 0.00000 -0.00027 -0.00029 -1.25006 D7 -3.05126 0.00000 0.00000 -0.00403 -0.00403 -3.05528 D8 -2.89644 -0.00050 0.00000 -0.04123 -0.04150 -2.93793 D9 -2.79112 0.00010 0.00000 0.01246 0.01279 -2.77833 D10 0.76322 -0.00015 0.00000 -0.00162 -0.00148 0.76174 D11 -1.03827 -0.00021 0.00000 -0.00538 -0.00521 -1.04348 D12 -0.88345 -0.00071 0.00000 -0.04257 -0.04268 -0.92614 D13 0.06900 0.00000 0.00000 -0.01726 -0.01734 0.05166 D14 2.16245 0.00016 0.00000 -0.01960 -0.01948 2.14297 D15 -2.09364 0.00011 0.00000 -0.01884 -0.01870 -2.11234 D16 -2.01675 -0.00025 0.00000 -0.01680 -0.01699 -2.03374 D17 0.07670 -0.00010 0.00000 -0.01914 -0.01913 0.05757 D18 2.10379 -0.00015 0.00000 -0.01838 -0.01835 2.08545 D19 2.23122 0.00007 0.00000 -0.01428 -0.01466 2.21655 D20 -1.95852 0.00022 0.00000 -0.01661 -0.01680 -1.97532 D21 0.06857 0.00017 0.00000 -0.01585 -0.01602 0.05255 D22 0.84169 0.00034 0.00000 -0.03801 -0.03809 0.80359 D23 -1.35188 -0.00018 0.00000 -0.04266 -0.04238 -1.39427 D24 2.86734 -0.00018 0.00000 -0.04194 -0.04192 2.82542 D25 -2.72204 -0.00022 0.00000 0.01737 0.01721 -2.70483 D26 0.59703 -0.00010 0.00000 0.00750 0.00750 0.60453 D27 -0.01264 0.00030 0.00000 0.03301 0.03304 0.02040 D28 -2.97675 0.00042 0.00000 0.02314 0.02334 -2.95342 D29 1.76273 0.00039 0.00000 0.01700 0.01705 1.77978 D30 -1.20138 0.00051 0.00000 0.00713 0.00735 -1.19404 D31 1.30431 0.00063 0.00000 0.02871 0.02911 1.33342 D32 -1.65981 0.00075 0.00000 0.01884 0.01941 -1.64040 D33 -1.19115 0.00130 0.00000 0.06477 0.06474 -1.12641 D34 0.77151 0.00018 0.00000 0.05104 0.05082 0.82233 D35 0.91750 0.00178 0.00000 0.06052 0.06054 0.97804 D36 2.88015 0.00066 0.00000 0.04680 0.04663 2.92678 D37 3.03776 0.00107 0.00000 0.05723 0.05732 3.09508 D38 -1.28277 -0.00005 0.00000 0.04351 0.04340 -1.23937 D39 0.52503 0.00048 0.00000 0.00938 0.00942 0.53445 D40 -1.58569 -0.00001 0.00000 0.01216 0.01197 -1.57372 D41 2.68450 0.00022 0.00000 0.01336 0.01315 2.69765 D42 -2.98949 0.00056 0.00000 0.00390 0.00412 -2.98536 D43 1.18298 0.00007 0.00000 0.00667 0.00668 1.18966 D44 -0.83002 0.00030 0.00000 0.00788 0.00786 -0.82216 D45 -1.18063 0.00084 0.00000 0.00216 0.00267 -1.17796 D46 2.99184 0.00035 0.00000 0.00493 0.00523 2.99706 D47 0.97884 0.00057 0.00000 0.00614 0.00641 0.98525 D48 -0.60464 0.00053 0.00000 0.01232 0.01222 -0.59242 D49 2.71897 0.00026 0.00000 0.00085 0.00110 2.72007 D50 2.92620 0.00034 0.00000 0.02022 0.01997 2.94617 D51 -0.03337 0.00008 0.00000 0.00876 0.00885 -0.02452 D52 1.18563 -0.00047 0.00000 0.01382 0.01321 1.19884 D53 -1.77394 -0.00073 0.00000 0.00235 0.00208 -1.77186 D54 0.96326 -0.00067 0.00000 0.05208 0.05212 1.01538 D55 -0.96515 -0.00038 0.00000 0.04408 0.04427 -0.92088 D56 -3.08626 0.00004 0.00000 0.05354 0.05354 -3.03273 D57 -1.14626 -0.00097 0.00000 0.05130 0.05127 -1.09499 D58 -3.07467 -0.00068 0.00000 0.04330 0.04343 -3.03124 D59 1.08740 -0.00026 0.00000 0.05276 0.05270 1.14010 D60 3.02664 -0.00068 0.00000 0.04570 0.04568 3.07232 D61 1.09823 -0.00039 0.00000 0.03770 0.03784 1.13607 D62 -1.02289 0.00004 0.00000 0.04716 0.04710 -0.97578 D63 -0.22738 0.00019 0.00000 0.06642 0.06672 -0.16066 D64 -2.58054 0.00024 0.00000 0.06734 0.06737 -2.51317 D65 1.67818 0.00112 0.00000 0.06912 0.06892 1.74710 D66 0.02950 -0.00021 0.00000 -0.01953 -0.01944 0.01006 D67 2.99381 -0.00044 0.00000 -0.01325 -0.01329 2.98052 D68 -2.93594 0.00001 0.00000 -0.02890 -0.02867 -2.96461 D69 0.02837 -0.00023 0.00000 -0.02262 -0.02252 0.00585 D70 0.13193 -0.00038 0.00000 -0.06497 -0.06531 0.06662 D71 -1.77857 0.00008 0.00000 -0.03234 -0.03222 -1.81079 D72 1.90169 -0.00007 0.00000 -0.05109 -0.05122 1.85046 D73 1.93714 -0.00062 0.00000 -0.04375 -0.04407 1.89307 D74 0.02664 -0.00017 0.00000 -0.01112 -0.01098 0.01566 D75 -2.57629 -0.00032 0.00000 -0.02988 -0.02998 -2.60627 D76 -1.65420 -0.00092 0.00000 -0.07725 -0.07745 -1.73165 D77 2.71848 -0.00047 0.00000 -0.04462 -0.04435 2.67413 D78 0.11555 -0.00062 0.00000 -0.06337 -0.06336 0.05220 D79 -1.29894 0.00085 0.00000 0.06369 0.06319 -1.23575 D80 1.86419 0.00078 0.00000 0.04530 0.04445 1.90864 D81 3.06259 0.00035 0.00000 0.05226 0.05256 3.11515 D82 -0.05747 0.00028 0.00000 0.03387 0.03381 -0.02365 D83 0.34397 0.00034 0.00000 0.08101 0.08099 0.42496 D84 -2.77609 0.00026 0.00000 0.06262 0.06225 -2.71384 D85 -0.29234 -0.00034 0.00000 -0.04358 -0.04306 -0.33540 D86 1.20470 -0.00059 0.00000 -0.02626 -0.02604 1.17867 D87 -1.95798 -0.00051 0.00000 -0.00968 -0.00921 -1.96720 D88 1.67820 0.00013 0.00000 -0.04915 -0.04923 1.62897 D89 -3.10794 -0.00013 0.00000 -0.03183 -0.03220 -3.14015 D90 0.01256 -0.00004 0.00000 -0.01525 -0.01538 -0.00282 D91 -1.95755 0.00026 0.00000 -0.04151 -0.04108 -1.99863 D92 -0.46051 0.00000 0.00000 -0.02418 -0.02406 -0.48456 D93 2.65999 0.00009 0.00000 -0.00760 -0.00723 2.65276 D94 -1.67713 0.00012 0.00000 0.03570 0.03660 -1.64053 D95 -0.04859 0.00023 0.00000 0.03651 0.03660 -0.01199 D96 3.07633 0.00030 0.00000 0.04965 0.04990 3.12623 D97 0.06516 -0.00031 0.00000 -0.04342 -0.04340 0.02176 D98 -3.05944 -0.00037 0.00000 -0.05792 -0.05818 -3.11763 Item Value Threshold Converged? Maximum Force 0.010814 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.157857 0.001800 NO RMS Displacement 0.034671 0.001200 NO Predicted change in Energy=-8.104920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612783 0.833921 -0.141266 2 6 0 0.356015 0.232114 -0.667682 3 6 0 0.251869 2.934206 -0.449248 4 6 0 1.566670 2.353419 -0.056200 5 1 0 1.779131 0.410961 0.889202 6 1 0 2.488889 0.504369 -0.763108 7 1 0 1.770948 2.669755 1.005049 8 1 0 2.388379 2.799117 -0.680785 9 6 0 -0.869738 0.819870 -0.351815 10 1 0 -1.795917 0.227393 -0.354934 11 6 0 -0.922561 2.211896 -0.232915 12 1 0 -1.887264 2.730213 -0.135782 13 1 0 0.225252 4.031762 -0.548635 14 1 0 0.409339 -0.833513 -0.944131 15 6 0 0.247768 2.449896 -2.571371 16 6 0 0.373446 1.049289 -2.673366 17 6 0 1.781595 0.773445 -3.073988 18 6 0 1.566175 3.037424 -2.928836 19 1 0 -0.671570 3.024610 -2.703819 20 1 0 -0.424778 0.354328 -2.944178 21 8 0 2.429466 -0.235530 -3.302070 22 8 0 2.005175 4.171928 -3.027929 23 8 0 2.471872 1.994720 -3.208976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489547 0.000000 3 C 2.521535 2.712907 0.000000 4 C 1.522575 2.517842 1.490136 0.000000 5 H 1.126246 2.116868 3.238942 2.170729 0.000000 6 H 1.123768 2.152297 3.317661 2.183848 1.800725 7 H 2.170102 3.277523 2.119556 1.126077 2.261778 8 H 2.180510 3.274168 2.153262 1.124259 2.922213 9 C 2.491473 1.395600 2.395394 2.894002 2.953614 10 H 3.468828 2.174545 3.395461 3.989514 3.789794 11 C 2.887071 2.396521 1.395642 2.499506 3.435353 12 H 3.980738 3.399370 2.171581 3.475337 4.457799 13 H 3.509613 3.803761 1.102368 2.204253 4.194296 14 H 2.207534 1.102193 3.803343 3.504907 2.605025 15 C 3.221808 2.924775 2.176689 2.841636 4.298592 16 C 2.827343 2.165837 2.917943 3.158179 3.882692 17 C 2.938199 2.848794 3.728030 3.413144 3.979733 18 C 3.553610 3.800931 2.808276 2.952948 4.639081 19 H 4.072353 3.605526 2.438032 3.531303 5.074139 20 H 3.498282 2.409773 3.652163 4.037653 4.422128 21 O 3.435313 3.384951 4.788293 4.240607 4.290413 22 O 4.430472 4.879819 3.354941 3.511472 5.435060 23 O 3.390624 3.747240 3.664307 3.299704 4.447836 6 7 8 9 10 6 H 0.000000 7 H 2.886298 0.000000 8 H 2.298422 1.799998 0.000000 9 C 3.398394 3.498054 3.826352 0.000000 10 H 4.313107 4.531800 4.922223 1.099475 0.000000 11 C 3.851590 2.999530 3.392306 1.398092 2.171610 12 H 4.949609 3.832449 4.310789 2.175187 2.514056 13 H 4.196731 2.580344 2.493191 3.399117 4.312293 14 H 2.479360 4.233931 4.145111 2.172683 2.517108 15 C 3.475272 3.893481 2.877236 2.971907 3.745499 16 C 2.901917 4.255544 3.330500 2.643433 3.279752 17 C 2.431631 4.498294 3.193579 3.800256 4.526591 18 C 3.458055 3.956333 2.405523 4.182375 5.081822 19 H 4.484024 4.455056 3.675160 3.229871 3.821759 20 H 3.642668 5.077284 4.360480 2.671154 2.932630 21 O 2.645243 5.236946 4.010225 4.550013 5.172405 22 O 4.337554 4.310023 2.746004 5.163623 6.095290 23 O 2.864211 4.324925 2.654387 4.550824 5.429827 11 12 13 14 15 11 C 0.000000 12 H 1.099427 0.000000 13 H 2.174642 2.515393 0.000000 14 H 3.399162 4.316011 4.884794 0.000000 15 C 2.625774 3.251004 2.567931 3.668077 0.000000 16 C 2.997847 3.791522 3.664913 2.556655 1.409928 17 C 4.177714 5.091416 4.406387 3.000282 2.327174 18 C 3.760757 4.452165 2.907257 4.501275 1.487000 19 H 2.613210 2.856466 2.542335 4.376068 1.092254 20 H 3.324047 3.958633 4.436743 2.471215 2.232198 21 O 5.161946 6.120063 5.536222 3.162020 3.536275 22 O 4.497273 5.059065 3.055269 5.651844 2.502463 23 O 4.519544 5.384007 4.034137 4.169229 2.358042 16 17 18 19 20 16 C 0.000000 17 C 1.489790 0.000000 18 C 2.332498 2.278832 0.000000 19 H 2.234922 3.350042 2.249067 0.000000 20 H 1.092461 2.249576 3.341128 2.692412 0.000000 21 O 2.504645 1.220569 3.405408 4.539035 2.936448 22 O 3.541063 3.406141 1.220508 2.930247 4.526119 23 O 2.363072 1.409332 1.409254 3.346204 3.339399 21 22 23 21 O 0.000000 22 O 4.436312 0.000000 23 O 2.232595 2.234014 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026154 0.835905 1.393959 2 6 0 1.440531 1.323449 0.048841 3 6 0 1.298751 -1.380191 0.222315 4 6 0 0.909115 -0.679806 1.478560 5 1 0 1.802146 1.188324 2.130212 6 1 0 0.058745 1.319560 1.699003 7 1 0 1.583869 -1.056670 2.297540 8 1 0 -0.136189 -0.969342 1.774310 9 6 0 2.337579 0.567728 -0.707394 10 1 0 2.968435 1.042254 -1.472700 11 6 0 2.269090 -0.825526 -0.613512 12 1 0 2.847391 -1.462786 -1.297768 13 1 0 1.082883 -2.460776 0.191437 14 1 0 1.338472 2.407054 -0.124972 15 6 0 -0.311641 -0.724432 -1.087110 16 6 0 -0.271892 0.684693 -1.113246 17 6 0 -1.387990 1.160973 -0.248980 18 6 0 -1.460557 -1.116611 -0.228414 19 1 0 0.050035 -1.392832 -1.871616 20 1 0 0.085198 1.298390 -1.943508 21 8 0 -1.813184 2.256267 0.081668 22 8 0 -1.958212 -2.177565 0.112694 23 8 0 -2.075581 0.047515 0.274132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201848 0.8810073 0.6755587 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5692001647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013442 0.000790 -0.005518 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502698505116E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9989 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 0.000163670 -0.000157091 2 6 -0.001358502 0.000949008 0.000691983 3 6 -0.001235376 -0.001221782 0.000295575 4 6 -0.000170958 -0.000289707 -0.000035831 5 1 0.000122660 0.000049210 0.000012988 6 1 0.000211611 0.000534671 -0.000025800 7 1 -0.000117823 -0.000034550 0.000003218 8 1 0.000090219 -0.000103999 0.000155553 9 6 0.000506495 0.001031308 -0.000209883 10 1 0.000114031 0.000006203 0.000000500 11 6 0.002295594 -0.000408891 -0.000354183 12 1 -0.000132960 -0.000451064 0.000032573 13 1 -0.000300917 -0.000102580 -0.000079611 14 1 0.000082031 0.000096014 0.000039044 15 6 -0.000094663 0.000355330 0.000788335 16 6 0.000586757 0.000682656 -0.000817982 17 6 -0.000391885 -0.000809946 -0.000183179 18 6 -0.000077692 0.000048235 0.000066388 19 1 0.000049196 0.000046863 -0.000301857 20 1 -0.000032158 -0.000358039 0.000111643 21 8 -0.000105055 -0.000130280 -0.000021089 22 8 0.000034533 0.000128006 0.000103301 23 8 0.000138715 -0.000180336 -0.000114595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295594 RMS 0.000506305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001702104 RMS 0.000244322 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 15 16 17 19 20 23 24 26 27 28 31 32 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 --- -0.10522 0.00090 0.00303 0.00615 0.00731 Eigenvalues --- 0.01086 0.01316 0.01473 0.01612 0.01896 Eigenvalues --- 0.01954 0.02168 0.02252 0.02832 0.02927 Eigenvalues --- 0.02995 0.03117 0.03310 0.03438 0.03553 Eigenvalues --- 0.03652 0.03863 0.04162 0.04262 0.04271 Eigenvalues --- 0.04393 0.05040 0.05346 0.06896 0.07137 Eigenvalues --- 0.07761 0.08651 0.09609 0.10133 0.10590 Eigenvalues --- 0.10867 0.11366 0.14320 0.15064 0.22856 Eigenvalues --- 0.26153 0.27120 0.29163 0.30514 0.31447 Eigenvalues --- 0.31596 0.31859 0.32230 0.32261 0.32809 Eigenvalues --- 0.33151 0.34771 0.35134 0.36898 0.37234 Eigenvalues --- 0.37412 0.38934 0.47187 0.50104 0.53999 Eigenvalues --- 0.71022 1.18897 1.19904 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55580 0.46824 0.21761 -0.21283 0.19564 R5 D91 D75 R19 D93 1 -0.16594 0.15447 -0.15253 -0.14616 0.13325 RFO step: Lambda0=1.374137790D-06 Lambda=-4.59190504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05554051 RMS(Int)= 0.00156902 Iteration 2 RMS(Cart)= 0.00191938 RMS(Int)= 0.00067320 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00067320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81484 -0.00019 0.00000 0.00001 -0.00059 2.81424 R2 2.87725 -0.00081 0.00000 -0.00252 -0.00274 2.87451 R3 2.12830 0.00001 0.00000 0.00037 0.00037 2.12867 R4 2.12361 0.00012 0.00000 0.00024 0.00099 2.12460 R5 2.63730 -0.00123 0.00000 -0.00583 -0.00549 2.63181 R6 2.08284 -0.00010 0.00000 -0.00017 -0.00017 2.08267 R7 4.09284 0.00007 0.00000 0.02333 0.02141 4.11424 R8 4.55381 0.00013 0.00000 0.04083 0.04109 4.59490 R9 2.81595 -0.00033 0.00000 -0.00174 -0.00149 2.81446 R10 2.63738 -0.00170 0.00000 -0.00593 -0.00570 2.63168 R11 2.08317 -0.00009 0.00000 -0.00027 -0.00027 2.08290 R12 4.11335 -0.00018 0.00000 -0.03161 -0.03165 4.08170 R13 2.12798 -0.00003 0.00000 0.00020 0.00020 2.12817 R14 2.12454 -0.00006 0.00000 -0.00074 -0.00074 2.12381 R15 4.59512 0.00017 0.00000 0.00015 0.00115 4.59627 R16 2.07771 -0.00010 0.00000 -0.00035 -0.00035 2.07736 R17 2.64201 -0.00144 0.00000 -0.00830 -0.00769 2.63432 R18 2.07762 -0.00009 0.00000 0.00057 0.00057 2.07818 R19 2.66438 -0.00018 0.00000 0.00206 0.00160 2.66598 R20 2.81002 0.00001 0.00000 0.00465 0.00439 2.81441 R21 2.06406 0.00002 0.00000 0.00121 0.00121 2.06527 R22 2.81529 -0.00032 0.00000 -0.00726 -0.00751 2.80778 R23 2.06445 0.00008 0.00000 0.00056 0.00130 2.06576 R24 2.30654 0.00006 0.00000 -0.00012 -0.00012 2.30642 R25 2.66325 0.00019 0.00000 0.00165 0.00187 2.66512 R26 2.30643 0.00012 0.00000 0.00014 0.00014 2.30657 R27 2.66310 0.00044 0.00000 0.00196 0.00190 2.66500 A1 1.97947 -0.00011 0.00000 0.00241 0.00209 1.98156 A2 1.87155 0.00010 0.00000 0.00134 0.00161 1.87316 A3 1.92169 0.00000 0.00000 0.00586 0.00499 1.92669 A4 1.90513 -0.00015 0.00000 -0.00288 -0.00272 1.90242 A5 1.92537 0.00016 0.00000 -0.00575 -0.00536 1.92001 A6 1.85565 0.00000 0.00000 -0.00109 -0.00070 1.85494 A7 2.08392 -0.00009 0.00000 0.00756 0.00784 2.09177 A8 2.02466 -0.00004 0.00000 -0.00377 -0.00399 2.02066 A9 1.73964 0.00006 0.00000 0.00517 0.00442 1.74406 A10 2.19783 0.00006 0.00000 0.00878 0.00686 2.20469 A11 2.10184 0.00011 0.00000 0.00330 0.00329 2.10513 A12 1.62859 0.00007 0.00000 -0.01375 -0.01390 1.61469 A13 1.47854 0.00012 0.00000 -0.04267 -0.04210 1.43644 A14 1.70331 -0.00009 0.00000 -0.00849 -0.00812 1.69519 A15 1.39770 -0.00009 0.00000 0.02019 0.02084 1.41854 A16 2.09426 -0.00010 0.00000 -0.00641 -0.00626 2.08800 A17 2.01877 0.00005 0.00000 0.00797 0.00772 2.02649 A18 1.74375 0.00013 0.00000 -0.00465 -0.00573 1.73802 A19 2.10476 0.00005 0.00000 -0.00757 -0.00745 2.09730 A20 1.60518 0.00006 0.00000 0.02424 0.02410 1.62928 A21 1.70478 -0.00018 0.00000 -0.00511 -0.00415 1.70063 A22 1.98335 -0.00016 0.00000 -0.00454 -0.00519 1.97816 A23 1.90446 -0.00004 0.00000 0.00189 0.00223 1.90669 A24 1.92033 0.00006 0.00000 -0.00079 -0.00074 1.91960 A25 1.87460 0.00004 0.00000 -0.00173 -0.00132 1.87328 A26 1.92180 0.00013 0.00000 0.00578 0.00577 1.92757 A27 1.85419 -0.00002 0.00000 -0.00039 -0.00049 1.85370 A28 1.84072 -0.00001 0.00000 0.02211 0.01931 1.86003 A29 2.10863 -0.00006 0.00000 -0.00084 -0.00068 2.10795 A30 2.06208 0.00002 0.00000 -0.00370 -0.00400 2.05807 A31 2.10012 0.00005 0.00000 0.00540 0.00547 2.10559 A32 2.06046 0.00046 0.00000 0.00431 0.00388 2.06433 A33 2.10375 0.00024 0.00000 0.01047 0.01069 2.11444 A34 2.10605 -0.00070 0.00000 -0.01383 -0.01370 2.09236 A35 1.86647 -0.00013 0.00000 0.01633 0.01447 1.88094 A36 1.71609 0.00013 0.00000 0.03449 0.03444 1.75053 A37 1.57353 0.00009 0.00000 -0.00838 -0.00690 1.56663 A38 1.87138 -0.00003 0.00000 -0.00876 -0.00866 1.86272 A39 2.20055 -0.00009 0.00000 -0.00540 -0.00589 2.19466 A40 2.10507 0.00008 0.00000 -0.00470 -0.00499 2.10008 A41 1.88294 -0.00025 0.00000 -0.01481 -0.01605 1.86689 A42 1.75867 0.00000 0.00000 -0.02712 -0.02772 1.73095 A43 1.86256 0.00035 0.00000 0.01018 0.01039 1.87295 A44 2.19536 -0.00003 0.00000 0.00744 0.00741 2.20277 A45 2.10154 -0.00023 0.00000 -0.00330 -0.00350 2.09804 A46 1.61067 0.00000 0.00000 0.00219 -0.00010 1.61057 A47 1.50246 0.00012 0.00000 0.06506 0.06620 1.56866 A48 1.61526 -0.00019 0.00000 -0.09679 -0.09620 1.51906 A49 2.35324 0.00003 0.00000 0.00158 0.00115 2.35439 A50 1.90525 -0.00020 0.00000 -0.00427 -0.00468 1.90057 A51 2.02468 0.00017 0.00000 0.00272 0.00353 2.02822 A52 2.35419 0.00004 0.00000 -0.00146 -0.00129 2.35291 A53 1.90208 -0.00017 0.00000 0.00225 0.00191 1.90399 A54 2.02691 0.00014 0.00000 -0.00079 -0.00062 2.02629 A55 1.88320 0.00005 0.00000 0.00116 0.00133 1.88454 D1 -0.61143 0.00013 0.00000 0.03954 0.03980 -0.57164 D2 2.92864 0.00015 0.00000 0.02040 0.02002 2.94866 D3 1.12341 0.00022 0.00000 0.02846 0.02813 1.15155 D4 1.24076 0.00027 0.00000 -0.00922 -0.00936 1.23140 D5 1.49306 -0.00005 0.00000 0.03834 0.03879 1.53185 D6 -1.25006 -0.00004 0.00000 0.01919 0.01902 -1.23104 D7 -3.05528 0.00004 0.00000 0.02725 0.02713 -3.02815 D8 -2.93793 0.00009 0.00000 -0.01043 -0.01036 -2.94830 D9 -2.77833 0.00000 0.00000 0.04081 0.04144 -2.73688 D10 0.76174 0.00002 0.00000 0.02166 0.02167 0.78341 D11 -1.04348 0.00009 0.00000 0.02972 0.02978 -1.01370 D12 -0.92614 0.00014 0.00000 -0.00796 -0.00771 -0.93384 D13 0.05166 -0.00005 0.00000 -0.05593 -0.05594 -0.00428 D14 2.14297 -0.00013 0.00000 -0.05976 -0.05942 2.08355 D15 -2.11234 -0.00015 0.00000 -0.05959 -0.05914 -2.17148 D16 -2.03374 0.00000 0.00000 -0.05717 -0.05743 -2.09117 D17 0.05757 -0.00008 0.00000 -0.06101 -0.06091 -0.00334 D18 2.08545 -0.00010 0.00000 -0.06083 -0.06063 2.02481 D19 2.21655 -0.00001 0.00000 -0.05087 -0.05197 2.16459 D20 -1.97532 -0.00008 0.00000 -0.05470 -0.05545 -2.03077 D21 0.05255 -0.00011 0.00000 -0.05453 -0.05517 -0.00262 D22 0.80359 -0.00018 0.00000 -0.07697 -0.07704 0.72655 D23 -1.39427 -0.00016 0.00000 -0.08016 -0.07946 -1.47373 D24 2.82542 -0.00007 0.00000 -0.07304 -0.07301 2.75241 D25 -2.70483 0.00007 0.00000 -0.00160 -0.00229 -2.70712 D26 0.60453 -0.00001 0.00000 -0.00790 -0.00821 0.59633 D27 0.02040 0.00001 0.00000 0.01685 0.01685 0.03725 D28 -2.95342 -0.00007 0.00000 0.01054 0.01093 -2.94248 D29 1.77978 -0.00003 0.00000 -0.00091 -0.00061 1.77918 D30 -1.19404 -0.00011 0.00000 -0.00722 -0.00652 -1.20056 D31 1.33342 -0.00005 0.00000 0.01302 0.01386 1.34728 D32 -1.64040 -0.00013 0.00000 0.00672 0.00795 -1.63245 D33 -1.12641 -0.00015 0.00000 0.07674 0.07601 -1.05039 D34 0.82233 0.00015 0.00000 0.07157 0.07109 0.89342 D35 0.97804 -0.00022 0.00000 0.08218 0.08158 1.05962 D36 2.92678 0.00009 0.00000 0.07701 0.07665 3.00343 D37 3.09508 -0.00011 0.00000 0.08166 0.08127 -3.10683 D38 -1.23937 0.00020 0.00000 0.07649 0.07635 -1.16302 D39 0.53445 -0.00008 0.00000 0.04492 0.04490 0.57934 D40 -1.57372 0.00004 0.00000 0.04660 0.04624 -1.52748 D41 2.69765 -0.00002 0.00000 0.04501 0.04455 2.74220 D42 -2.98536 -0.00009 0.00000 0.02673 0.02715 -2.95822 D43 1.18966 0.00004 0.00000 0.02841 0.02849 1.21814 D44 -0.82216 -0.00003 0.00000 0.02683 0.02680 -0.79536 D45 -1.17796 -0.00020 0.00000 0.02073 0.02153 -1.15642 D46 2.99706 -0.00008 0.00000 0.02241 0.02287 3.01994 D47 0.98525 -0.00014 0.00000 0.02082 0.02119 1.00644 D48 -0.59242 -0.00004 0.00000 -0.01482 -0.01471 -0.60713 D49 2.72007 -0.00004 0.00000 -0.01967 -0.01914 2.70094 D50 2.94617 -0.00004 0.00000 0.00089 0.00046 2.94663 D51 -0.02452 -0.00003 0.00000 -0.00396 -0.00397 -0.02849 D52 1.19884 0.00013 0.00000 -0.00678 -0.00810 1.19074 D53 -1.77186 0.00013 0.00000 -0.01163 -0.01252 -1.78438 D54 1.01538 0.00019 0.00000 0.08155 0.08223 1.09760 D55 -0.92088 0.00021 0.00000 0.07338 0.07363 -0.84725 D56 -3.03273 0.00010 0.00000 0.07645 0.07667 -2.95606 D57 -1.09499 0.00026 0.00000 0.08337 0.08406 -1.01093 D58 -3.03124 0.00028 0.00000 0.07519 0.07546 -2.95578 D59 1.14010 0.00017 0.00000 0.07826 0.07850 1.21860 D60 3.07232 0.00022 0.00000 0.08736 0.08779 -3.12308 D61 1.13607 0.00024 0.00000 0.07918 0.07919 1.21526 D62 -0.97578 0.00013 0.00000 0.08226 0.08223 -0.89355 D63 -0.16066 0.00024 0.00000 0.11775 0.11831 -0.04235 D64 -2.51317 0.00021 0.00000 0.11706 0.11576 -2.39741 D65 1.74710 0.00003 0.00000 0.10800 0.10968 1.85677 D66 0.01006 0.00001 0.00000 -0.00444 -0.00431 0.00575 D67 2.98052 0.00010 0.00000 0.00291 0.00253 2.98304 D68 -2.96461 -0.00006 0.00000 -0.01009 -0.00960 -2.97421 D69 0.00585 0.00003 0.00000 -0.00275 -0.00277 0.00308 D70 0.06662 0.00000 0.00000 -0.09204 -0.09201 -0.02539 D71 -1.81079 -0.00005 0.00000 -0.05961 -0.05850 -1.86929 D72 1.85046 -0.00019 0.00000 -0.08625 -0.08616 1.76431 D73 1.89307 0.00008 0.00000 -0.05037 -0.05100 1.84207 D74 0.01566 0.00003 0.00000 -0.01794 -0.01749 -0.00184 D75 -2.60627 -0.00011 0.00000 -0.04458 -0.04515 -2.65143 D76 -1.73165 0.00003 0.00000 -0.09169 -0.09177 -1.82342 D77 2.67413 -0.00002 0.00000 -0.05926 -0.05826 2.61586 D78 0.05220 -0.00016 0.00000 -0.08589 -0.08592 -0.03373 D79 -1.23575 -0.00006 0.00000 0.05355 0.05219 -1.18356 D80 1.90864 -0.00008 0.00000 0.05160 0.04929 1.95792 D81 3.11515 0.00004 0.00000 0.02494 0.02551 3.14066 D82 -0.02365 0.00002 0.00000 0.02299 0.02261 -0.00104 D83 0.42496 0.00014 0.00000 0.06368 0.06384 0.48880 D84 -2.71384 0.00012 0.00000 0.06173 0.06094 -2.65291 D85 -0.33540 -0.00010 0.00000 -0.07095 -0.06976 -0.40517 D86 1.17867 0.00006 0.00000 0.02294 0.02360 1.20227 D87 -1.96720 0.00011 0.00000 0.03119 0.03233 -1.93487 D88 1.62897 -0.00026 0.00000 -0.09476 -0.09513 1.53384 D89 -3.14015 -0.00010 0.00000 -0.00087 -0.00177 3.14127 D90 -0.00282 -0.00005 0.00000 0.00737 0.00696 0.00414 D91 -1.99863 -0.00007 0.00000 -0.06631 -0.06589 -2.06453 D92 -0.48456 0.00009 0.00000 0.02758 0.02747 -0.45709 D93 2.65276 0.00013 0.00000 0.03582 0.03620 2.68896 D94 -1.64053 0.00014 0.00000 0.03884 0.04060 -1.59993 D95 -0.01199 0.00006 0.00000 0.00695 0.00722 -0.00477 D96 3.12623 0.00009 0.00000 0.01345 0.01411 3.14034 D97 0.02176 -0.00005 0.00000 -0.01809 -0.01813 0.00363 D98 -3.11763 -0.00007 0.00000 -0.01963 -0.02042 -3.13805 Item Value Threshold Converged? Maximum Force 0.001702 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.248688 0.001800 NO RMS Displacement 0.055624 0.001200 NO Predicted change in Energy=-2.988214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.634169 0.880363 -0.159981 2 6 0 0.386404 0.245838 -0.668189 3 6 0 0.215768 2.937434 -0.449301 4 6 0 1.538268 2.393180 -0.033448 5 1 0 1.844949 0.440055 0.855192 6 1 0 2.507790 0.603414 -0.811222 7 1 0 1.698708 2.686654 1.041920 8 1 0 2.364862 2.880718 -0.618370 9 6 0 -0.851610 0.798971 -0.350449 10 1 0 -1.759784 0.179587 -0.345222 11 6 0 -0.936622 2.185567 -0.234606 12 1 0 -1.919874 2.667729 -0.133946 13 1 0 0.151657 4.033322 -0.548390 14 1 0 0.470380 -0.815278 -0.953868 15 6 0 0.281029 2.469425 -2.556921 16 6 0 0.342708 1.065793 -2.684573 17 6 0 1.723698 0.720829 -3.110615 18 6 0 1.632169 2.991141 -2.903789 19 1 0 -0.606602 3.086653 -2.716802 20 1 0 -0.490652 0.402497 -2.930599 21 8 0 2.313586 -0.317658 -3.362038 22 8 0 2.136775 4.100985 -2.962497 23 8 0 2.475165 1.908376 -3.229074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489233 0.000000 3 C 2.515375 2.705868 0.000000 4 C 1.521126 2.518088 1.489346 0.000000 5 H 1.126444 2.117962 3.254664 2.167587 0.000000 6 H 1.124290 2.156060 3.291201 2.179030 1.800827 7 H 2.170581 3.256408 2.117957 1.126181 2.259084 8 H 2.178406 3.295356 2.156480 1.123870 2.898022 9 C 2.494394 1.392694 2.392090 2.890244 2.975538 10 H 3.470493 2.171364 3.394019 3.984263 3.808273 11 C 2.884110 2.387664 1.392624 2.491716 3.460001 12 H 3.978264 3.386723 2.175582 3.470479 4.484955 13 H 3.505689 3.796642 1.102224 2.208601 4.212938 14 H 2.204509 1.102103 3.795032 3.504535 2.595766 15 C 3.178274 2.919376 2.159942 2.820351 4.266931 16 C 2.841799 2.177164 2.918149 3.196840 3.895923 17 C 2.956299 2.824786 3.777537 3.507150 3.977582 18 C 3.461772 3.753202 2.834358 2.933467 4.547884 19 H 4.052913 3.640482 2.416634 3.504535 5.076783 20 H 3.524137 2.431516 3.616874 4.058672 4.448444 21 O 3.485689 3.359819 4.845669 4.362256 4.310311 22 O 4.298733 4.815579 3.370500 3.442983 5.297388 23 O 3.344161 3.699336 3.727059 3.365239 4.385700 6 7 8 9 10 6 H 0.000000 7 H 2.903212 0.000000 8 H 2.289921 1.799440 0.000000 9 C 3.396487 3.464991 3.840722 0.000000 10 H 4.313812 4.491182 4.937958 1.099293 0.000000 11 C 3.834015 2.970786 3.395630 1.394021 2.171126 12 H 4.931969 3.804886 4.317290 2.163404 2.502223 13 H 4.169498 2.595374 2.496331 3.392160 4.306525 14 H 2.486780 4.213726 4.166775 2.171997 2.516711 15 C 3.389385 3.874101 2.875674 2.990286 3.781519 16 C 2.900141 4.284002 3.413540 2.635475 3.267782 17 C 2.432241 4.594414 3.359687 3.775823 4.480512 18 C 3.293446 3.957999 2.402534 4.182620 5.094747 19 H 4.415558 4.427465 3.643546 3.300477 3.924953 20 H 3.677333 5.078541 4.431923 2.635272 2.888695 21 O 2.718962 5.366453 4.214257 4.509435 5.093209 22 O 4.122941 4.269378 2.652547 5.162997 6.116425 23 O 2.747726 4.410214 2.788080 4.537035 5.407412 11 12 13 14 15 11 C 0.000000 12 H 1.099727 0.000000 13 H 2.167259 2.515522 0.000000 14 H 3.391469 4.303130 4.875953 0.000000 15 C 2.637498 3.279346 2.548864 3.659906 0.000000 16 C 2.982100 3.767118 3.661421 2.559311 1.410774 17 C 4.182605 5.091817 4.473133 2.929504 2.333551 18 C 3.791065 4.515932 2.970852 4.431791 1.489323 19 H 2.661235 2.927683 2.484583 4.415076 1.092896 20 H 3.262914 3.872367 4.389803 2.512772 2.237704 21 O 5.158568 6.103713 5.614408 3.073161 3.542222 22 O 4.533871 5.148915 3.126209 5.566067 2.504051 23 O 4.547962 5.428886 4.135232 4.076029 2.362371 16 17 18 19 20 16 C 0.000000 17 C 1.485815 0.000000 18 C 2.327601 2.281550 0.000000 19 H 2.232958 3.344026 2.248596 0.000000 20 H 1.093152 2.244346 3.347860 2.695153 0.000000 21 O 2.501451 1.220507 3.409175 4.531354 2.927202 22 O 3.536708 3.408522 1.220584 2.935192 4.536871 23 O 2.356649 1.410320 1.410259 3.338869 3.339585 21 22 23 21 O 0.000000 22 O 4.440192 0.000000 23 O 2.235848 2.234525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950653 0.725599 1.456410 2 6 0 1.348808 1.360323 0.169394 3 6 0 1.392300 -1.344228 0.097045 4 6 0 0.977886 -0.794794 1.417854 5 1 0 1.670412 1.085423 2.244668 6 1 0 -0.067190 1.084246 1.771681 7 1 0 1.712206 -1.172449 2.183644 8 1 0 -0.025165 -1.204617 1.716214 9 6 0 2.295679 0.743005 -0.644210 10 1 0 2.897659 1.330318 -1.352113 11 6 0 2.318803 -0.650431 -0.677319 12 1 0 2.946384 -1.170627 -1.415517 13 1 0 1.257002 -2.429375 -0.040967 14 1 0 1.162965 2.443864 0.091731 15 6 0 -0.283710 -0.698623 -1.102762 16 6 0 -0.300777 0.712026 -1.094973 17 6 0 -1.437536 1.135720 -0.237124 18 6 0 -1.414584 -1.145707 -0.242923 19 1 0 0.067521 -1.328339 -1.924051 20 1 0 0.060207 1.366620 -1.892580 21 8 0 -1.901236 2.210060 0.109884 22 8 0 -1.859748 -2.229922 0.097862 23 8 0 -2.084908 -0.012939 0.263371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210472 0.8812840 0.6754251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6268279032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999428 -0.026359 0.000191 -0.021163 Ang= -3.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503166880397E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 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 0.000593953 -0.000423869 0.000569213 2 6 0.002080347 -0.001880043 -0.002041830 3 6 0.001648465 0.002252233 -0.001060705 4 6 0.000350295 0.000538702 0.000301923 5 1 -0.000004549 -0.000262660 -0.000150772 6 1 -0.000372801 -0.000090226 -0.000171055 7 1 -0.000012300 -0.000078578 0.000055769 8 1 -0.000056790 0.000259008 0.000028793 9 6 -0.000438865 -0.002021499 0.000729462 10 1 -0.000244983 0.000058969 -0.000140146 11 6 -0.004037294 0.000669224 0.000903061 12 1 0.000265719 0.000907473 -0.000234306 13 1 0.000561127 0.000258903 0.000215166 14 1 -0.000113184 -0.000315722 0.000235661 15 6 0.000301096 -0.000617789 -0.000999974 16 6 -0.001743154 -0.001178863 0.001527924 17 6 0.000863093 0.001250446 0.000471913 18 6 0.000185132 -0.000258485 -0.000325200 19 1 0.000045299 0.000104877 0.000222920 20 1 0.000041264 0.000639603 0.000080488 21 8 0.000121485 0.000237562 -0.000318679 22 8 -0.000072672 -0.000249486 -0.000265348 23 8 0.000039315 0.000200221 0.000365726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004037294 RMS 0.000921544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002856140 RMS 0.000447155 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 12 13 15 16 17 19 20 22 23 24 25 26 27 28 30 31 32 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 --- -0.10456 0.00142 0.00334 0.00591 0.00750 Eigenvalues --- 0.01077 0.01320 0.01462 0.01653 0.01892 Eigenvalues --- 0.01925 0.02166 0.02245 0.02853 0.02926 Eigenvalues --- 0.02988 0.03125 0.03330 0.03435 0.03547 Eigenvalues --- 0.03708 0.03894 0.04155 0.04245 0.04268 Eigenvalues --- 0.04387 0.05098 0.05365 0.06901 0.07154 Eigenvalues --- 0.07779 0.08629 0.09655 0.10146 0.10640 Eigenvalues --- 0.10845 0.11426 0.14335 0.15079 0.22840 Eigenvalues --- 0.26139 0.27134 0.29194 0.30471 0.31472 Eigenvalues --- 0.31597 0.31858 0.32230 0.32259 0.32807 Eigenvalues --- 0.33161 0.34784 0.35152 0.36923 0.37243 Eigenvalues --- 0.37416 0.38948 0.47229 0.50215 0.54422 Eigenvalues --- 0.71074 1.18896 1.19907 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 -0.56156 -0.46208 -0.21856 0.21251 -0.19010 R5 D91 D75 R19 D92 1 0.16363 -0.15501 0.15187 0.14639 -0.13335 RFO step: Lambda0=4.262045440D-06 Lambda=-2.06621160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01354842 RMS(Int)= 0.00009776 Iteration 2 RMS(Cart)= 0.00012175 RMS(Int)= 0.00004203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81424 0.00067 0.00000 0.00124 0.00122 2.81546 R2 2.87451 0.00140 0.00000 0.00187 0.00182 2.87633 R3 2.12867 -0.00003 0.00000 -0.00053 -0.00053 2.12814 R4 2.12460 -0.00026 0.00000 -0.00081 -0.00077 2.12383 R5 2.63181 0.00208 0.00000 0.00318 0.00321 2.63502 R6 2.08267 0.00023 0.00000 0.00024 0.00024 2.08291 R7 4.11424 -0.00022 0.00000 -0.01105 -0.01117 4.10307 R8 4.59490 -0.00038 0.00000 -0.01415 -0.01413 4.58077 R9 2.81446 0.00073 0.00000 0.00114 0.00113 2.81559 R10 2.63168 0.00286 0.00000 0.00350 0.00351 2.63519 R11 2.08290 0.00021 0.00000 0.00007 0.00007 2.08297 R12 4.08170 0.00042 0.00000 0.01757 0.01757 4.09927 R13 2.12817 0.00003 0.00000 -0.00004 -0.00004 2.12813 R14 2.12381 0.00006 0.00000 0.00024 0.00024 2.12404 R15 4.59627 -0.00025 0.00000 -0.02738 -0.02731 4.56895 R16 2.07736 0.00017 0.00000 0.00039 0.00039 2.07775 R17 2.63432 0.00276 0.00000 0.00548 0.00552 2.63984 R18 2.07818 0.00014 0.00000 -0.00050 -0.00050 2.07769 R19 2.66598 0.00043 0.00000 -0.00101 -0.00102 2.66496 R20 2.81441 0.00013 0.00000 -0.00183 -0.00183 2.81258 R21 2.06527 -0.00001 0.00000 -0.00049 -0.00049 2.06478 R22 2.80778 0.00085 0.00000 0.00439 0.00436 2.81214 R23 2.06576 -0.00015 0.00000 -0.00136 -0.00133 2.06443 R24 2.30642 -0.00008 0.00000 0.00005 0.00005 2.30647 R25 2.66512 -0.00043 0.00000 -0.00130 -0.00129 2.66383 R26 2.30657 -0.00024 0.00000 -0.00009 -0.00009 2.30648 R27 2.66500 -0.00081 0.00000 -0.00131 -0.00130 2.66370 A1 1.98156 0.00019 0.00000 -0.00019 -0.00018 1.98139 A2 1.87316 -0.00019 0.00000 -0.00029 -0.00031 1.87285 A3 1.92669 0.00002 0.00000 -0.00212 -0.00211 1.92457 A4 1.90242 0.00029 0.00000 0.00277 0.00279 1.90521 A5 1.92001 -0.00034 0.00000 -0.00005 -0.00011 1.91990 A6 1.85494 0.00002 0.00000 -0.00002 0.00001 1.85496 A7 2.09177 0.00002 0.00000 -0.00293 -0.00292 2.08884 A8 2.02066 0.00013 0.00000 0.00192 0.00190 2.02257 A9 1.74406 -0.00008 0.00000 -0.00216 -0.00219 1.74188 A10 2.20469 -0.00005 0.00000 -0.00212 -0.00219 2.20250 A11 2.10513 -0.00013 0.00000 -0.00206 -0.00208 2.10305 A12 1.61469 -0.00017 0.00000 0.00293 0.00290 1.61759 A13 1.43644 -0.00025 0.00000 0.00947 0.00949 1.44593 A14 1.69519 0.00022 0.00000 0.00708 0.00709 1.70228 A15 1.41854 0.00024 0.00000 -0.00071 -0.00067 1.41787 A16 2.08800 0.00009 0.00000 0.00007 0.00009 2.08810 A17 2.02649 -0.00014 0.00000 -0.00473 -0.00477 2.02171 A18 1.73802 -0.00019 0.00000 0.00398 0.00391 1.74193 A19 2.09730 0.00001 0.00000 0.00624 0.00626 2.10356 A20 1.62928 -0.00009 0.00000 -0.00949 -0.00951 1.61977 A21 1.70063 0.00036 0.00000 0.00209 0.00219 1.70282 A22 1.97816 0.00034 0.00000 0.00334 0.00334 1.98150 A23 1.90669 0.00006 0.00000 -0.00172 -0.00169 1.90500 A24 1.91960 -0.00014 0.00000 0.00070 0.00068 1.92028 A25 1.87328 -0.00005 0.00000 -0.00047 -0.00046 1.87282 A26 1.92757 -0.00026 0.00000 -0.00348 -0.00348 1.92408 A27 1.85370 0.00004 0.00000 0.00149 0.00149 1.85519 A28 1.86003 0.00010 0.00000 0.00490 0.00479 1.86482 A29 2.10795 0.00010 0.00000 -0.00027 -0.00027 2.10768 A30 2.05807 0.00006 0.00000 0.00384 0.00382 2.06190 A31 2.10559 -0.00020 0.00000 -0.00448 -0.00448 2.10111 A32 2.06433 -0.00082 0.00000 -0.00283 -0.00287 2.06147 A33 2.11444 -0.00056 0.00000 -0.00713 -0.00711 2.10733 A34 2.09236 0.00136 0.00000 0.00954 0.00955 2.10190 A35 1.88094 0.00017 0.00000 -0.00507 -0.00517 1.87576 A36 1.75053 -0.00003 0.00000 -0.01080 -0.01080 1.73974 A37 1.56663 -0.00016 0.00000 -0.00259 -0.00249 1.56414 A38 1.86272 0.00000 0.00000 0.00431 0.00429 1.86701 A39 2.19466 0.00020 0.00000 0.00395 0.00387 2.19853 A40 2.10008 -0.00019 0.00000 0.00104 0.00097 2.10105 A41 1.86689 0.00055 0.00000 0.00803 0.00796 1.87485 A42 1.73095 -0.00006 0.00000 0.00656 0.00654 1.73749 A43 1.87295 -0.00073 0.00000 -0.00563 -0.00560 1.86735 A44 2.20277 0.00009 0.00000 -0.00390 -0.00393 2.19884 A45 2.09804 0.00047 0.00000 0.00398 0.00393 2.10197 A46 1.61057 0.00000 0.00000 0.00067 0.00056 1.61113 A47 1.56866 -0.00004 0.00000 -0.00789 -0.00785 1.56081 A48 1.51906 0.00023 0.00000 0.01663 0.01667 1.53572 A49 2.35439 0.00000 0.00000 -0.00065 -0.00066 2.35373 A50 1.90057 0.00046 0.00000 0.00286 0.00282 1.90339 A51 2.02822 -0.00046 0.00000 -0.00218 -0.00216 2.02606 A52 2.35291 -0.00009 0.00000 0.00055 0.00056 2.35347 A53 1.90399 0.00043 0.00000 -0.00052 -0.00054 1.90345 A54 2.02629 -0.00035 0.00000 -0.00003 -0.00002 2.02626 A55 1.88454 -0.00016 0.00000 -0.00106 -0.00108 1.88346 D1 -0.57164 -0.00014 0.00000 -0.00036 -0.00035 -0.57199 D2 2.94866 -0.00014 0.00000 0.00853 0.00851 2.95716 D3 1.15155 -0.00039 0.00000 0.00101 0.00098 1.15252 D4 1.23140 -0.00054 0.00000 0.00921 0.00919 1.24059 D5 1.53185 0.00021 0.00000 0.00279 0.00283 1.53468 D6 -1.23104 0.00021 0.00000 0.01168 0.01168 -1.21936 D7 -3.02815 -0.00003 0.00000 0.00416 0.00415 -3.02400 D8 -2.94830 -0.00019 0.00000 0.01236 0.01237 -2.93593 D9 -2.73688 0.00014 0.00000 0.00149 0.00156 -2.73532 D10 0.78341 0.00015 0.00000 0.01038 0.01042 0.79383 D11 -1.01370 -0.00010 0.00000 0.00286 0.00289 -1.01081 D12 -0.93384 -0.00025 0.00000 0.01106 0.01111 -0.92274 D13 -0.00428 -0.00008 0.00000 0.00154 0.00153 -0.00275 D14 2.08355 0.00012 0.00000 0.00191 0.00192 2.08547 D15 -2.17148 0.00012 0.00000 0.00312 0.00313 -2.16835 D16 -2.09117 -0.00017 0.00000 0.00011 0.00009 -2.09108 D17 -0.00334 0.00003 0.00000 0.00048 0.00049 -0.00286 D18 2.02481 0.00003 0.00000 0.00169 0.00170 2.02651 D19 2.16459 -0.00017 0.00000 -0.00143 -0.00147 2.16312 D20 -2.03077 0.00003 0.00000 -0.00106 -0.00107 -2.03185 D21 -0.00262 0.00003 0.00000 0.00015 0.00014 -0.00248 D22 0.72655 0.00011 0.00000 0.01124 0.01129 0.73785 D23 -1.47373 0.00009 0.00000 0.01305 0.01312 -1.46061 D24 2.75241 -0.00009 0.00000 0.00981 0.00986 2.76227 D25 -2.70712 -0.00018 0.00000 -0.00370 -0.00374 -2.71087 D26 0.59633 0.00009 0.00000 0.00299 0.00298 0.59931 D27 0.03725 -0.00013 0.00000 -0.01217 -0.01216 0.02509 D28 -2.94248 0.00014 0.00000 -0.00549 -0.00543 -2.94791 D29 1.77918 0.00001 0.00000 -0.00241 -0.00240 1.77677 D30 -1.20056 0.00028 0.00000 0.00428 0.00432 -1.19623 D31 1.34728 0.00004 0.00000 -0.00627 -0.00624 1.34104 D32 -1.63245 0.00030 0.00000 0.00041 0.00049 -1.63196 D33 -1.05039 0.00047 0.00000 -0.01776 -0.01780 -1.06820 D34 0.89342 -0.00019 0.00000 -0.01896 -0.01894 0.87448 D35 1.05962 0.00044 0.00000 -0.02043 -0.02048 1.03913 D36 3.00343 -0.00022 0.00000 -0.02163 -0.02162 2.98181 D37 -3.10683 0.00030 0.00000 -0.02112 -0.02115 -3.12798 D38 -1.16302 -0.00036 0.00000 -0.02232 -0.02228 -1.18530 D39 0.57934 0.00031 0.00000 -0.00295 -0.00293 0.57641 D40 -1.52748 0.00006 0.00000 -0.00254 -0.00256 -1.53004 D41 2.74220 0.00018 0.00000 -0.00224 -0.00226 2.73994 D42 -2.95822 0.00023 0.00000 0.00263 0.00266 -2.95555 D43 1.21814 -0.00002 0.00000 0.00304 0.00304 1.22118 D44 -0.79536 0.00009 0.00000 0.00334 0.00334 -0.79202 D45 -1.15642 0.00051 0.00000 0.00583 0.00591 -1.15052 D46 3.01994 0.00026 0.00000 0.00624 0.00628 3.02621 D47 1.00644 0.00037 0.00000 0.00654 0.00658 1.01301 D48 -0.60713 0.00004 0.00000 0.00635 0.00634 -0.60079 D49 2.70094 0.00006 0.00000 0.00829 0.00829 2.70923 D50 2.94663 0.00016 0.00000 0.00312 0.00307 2.94970 D51 -0.02849 0.00018 0.00000 0.00505 0.00503 -0.02346 D52 1.19074 -0.00021 0.00000 0.00534 0.00525 1.19599 D53 -1.78438 -0.00019 0.00000 0.00727 0.00720 -1.77718 D54 1.09760 -0.00026 0.00000 -0.02323 -0.02315 1.07445 D55 -0.84725 -0.00030 0.00000 -0.02184 -0.02180 -0.86905 D56 -2.95606 -0.00007 0.00000 -0.02125 -0.02122 -2.97728 D57 -1.01093 -0.00030 0.00000 -0.02178 -0.02170 -1.03263 D58 -2.95578 -0.00035 0.00000 -0.02039 -0.02035 -2.97612 D59 1.21860 -0.00011 0.00000 -0.01979 -0.01977 1.19883 D60 -3.12308 -0.00035 0.00000 -0.02666 -0.02661 3.13350 D61 1.21526 -0.00040 0.00000 -0.02527 -0.02526 1.19000 D62 -0.89355 -0.00016 0.00000 -0.02468 -0.02468 -0.91823 D63 -0.04235 -0.00021 0.00000 -0.02291 -0.02292 -0.06527 D64 -2.39741 -0.00021 0.00000 -0.02185 -0.02189 -2.41930 D65 1.85677 0.00025 0.00000 -0.01967 -0.01966 1.83711 D66 0.00575 -0.00011 0.00000 -0.00566 -0.00567 0.00008 D67 2.98304 -0.00032 0.00000 -0.00919 -0.00925 2.97379 D68 -2.97421 0.00012 0.00000 0.00061 0.00063 -2.97358 D69 0.00308 -0.00008 0.00000 -0.00293 -0.00295 0.00013 D70 -0.02539 -0.00020 0.00000 0.02160 0.02161 -0.00378 D71 -1.86929 -0.00006 0.00000 0.01323 0.01331 -1.85598 D72 1.76431 0.00021 0.00000 0.02368 0.02367 1.78797 D73 1.84207 -0.00017 0.00000 0.00917 0.00913 1.85120 D74 -0.00184 -0.00003 0.00000 0.00079 0.00082 -0.00101 D75 -2.65143 0.00025 0.00000 0.01125 0.01119 -2.64024 D76 -1.82342 -0.00022 0.00000 0.02721 0.02723 -1.79619 D77 2.61586 -0.00008 0.00000 0.01884 0.01893 2.63479 D78 -0.03373 0.00019 0.00000 0.02929 0.02929 -0.00444 D79 -1.18356 0.00006 0.00000 -0.01820 -0.01829 -1.20185 D80 1.95792 0.00010 0.00000 -0.01558 -0.01572 1.94220 D81 3.14066 -0.00012 0.00000 -0.00973 -0.00970 3.13097 D82 -0.00104 -0.00008 0.00000 -0.00711 -0.00712 -0.00816 D83 0.48880 -0.00020 0.00000 -0.02756 -0.02755 0.46125 D84 -2.65291 -0.00016 0.00000 -0.02494 -0.02498 -2.67788 D85 -0.40517 0.00002 0.00000 0.01397 0.01406 -0.39111 D86 1.20227 -0.00004 0.00000 0.00343 0.00348 1.20575 D87 -1.93487 -0.00023 0.00000 -0.00392 -0.00384 -1.93871 D88 1.53384 0.00038 0.00000 0.02365 0.02364 1.55748 D89 3.14127 0.00032 0.00000 0.01311 0.01307 -3.12885 D90 0.00414 0.00013 0.00000 0.00576 0.00574 0.00987 D91 -2.06453 0.00003 0.00000 0.01152 0.01154 -2.05299 D92 -0.45709 -0.00004 0.00000 0.00098 0.00096 -0.45613 D93 2.68896 -0.00023 0.00000 -0.00636 -0.00637 2.68259 D94 -1.59993 -0.00023 0.00000 -0.01647 -0.01642 -1.61634 D95 -0.00477 -0.00018 0.00000 -0.01022 -0.01020 -0.01498 D96 3.14034 -0.00033 0.00000 -0.01602 -0.01599 3.12435 D97 0.00363 0.00016 0.00000 0.01073 0.01071 0.01434 D98 -3.13805 0.00019 0.00000 0.01280 0.01274 -3.12531 Item Value Threshold Converged? Maximum Force 0.002856 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.066376 0.001800 NO RMS Displacement 0.013538 0.001200 NO Predicted change in Energy=-1.033110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631329 0.869357 -0.158449 2 6 0 0.380206 0.241148 -0.668136 3 6 0 0.224667 2.939367 -0.448133 4 6 0 1.543313 2.383709 -0.032982 5 1 0 1.839833 0.425951 0.855536 6 1 0 2.502161 0.587611 -0.810662 7 1 0 1.706107 2.675355 1.042506 8 1 0 2.371179 2.867266 -0.619649 9 6 0 -0.854802 0.804671 -0.349504 10 1 0 -1.768321 0.192810 -0.347200 11 6 0 -0.935100 2.194685 -0.236074 12 1 0 -1.912118 2.690316 -0.143301 13 1 0 0.175438 4.035994 -0.547943 14 1 0 0.454591 -0.822948 -0.945755 15 6 0 0.272100 2.461934 -2.563649 16 6 0 0.348936 1.058560 -2.679404 17 6 0 1.738570 0.732355 -3.100131 18 6 0 1.615122 3.000750 -2.911740 19 1 0 -0.623156 3.070134 -2.713524 20 1 0 -0.476913 0.389055 -2.930752 21 8 0 2.341917 -0.297894 -3.353625 22 8 0 2.101650 4.117669 -2.985831 23 8 0 2.476235 1.927741 -3.218383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489878 0.000000 3 C 2.519435 2.711638 0.000000 4 C 1.522087 2.519287 1.489944 0.000000 5 H 1.126166 2.118074 3.259689 2.170301 0.000000 6 H 1.123883 2.154773 3.293807 2.179483 1.800286 7 H 2.170140 3.257249 2.118106 1.126159 2.261118 8 H 2.179845 3.295880 2.154561 1.123996 2.901469 9 C 2.494300 1.394392 2.394141 2.888686 2.976005 10 H 3.471449 2.172903 3.394961 3.983177 3.810473 11 C 2.889477 2.394371 1.394482 2.493895 3.467028 12 H 3.983985 3.395383 2.172740 3.470762 4.494682 13 H 3.506981 3.802267 1.102260 2.205972 4.215730 14 H 2.206459 1.102228 3.802040 3.507296 2.592932 15 C 3.188854 2.921737 2.169239 2.833086 4.277130 16 C 2.834703 2.171253 2.920864 3.191568 3.888286 17 C 2.946823 2.828611 3.767744 3.488911 3.968809 18 C 3.481912 3.764861 2.829575 2.945020 4.568638 19 H 4.056418 3.632287 2.422375 3.514267 5.078997 20 H 3.515827 2.424038 3.627630 4.056727 4.438992 21 O 3.475135 3.369084 4.837818 4.342284 4.300358 22 O 4.332069 4.833477 3.369180 3.469535 5.334176 23 O 3.346228 3.706979 3.710422 3.350377 4.388302 6 7 8 9 10 6 H 0.000000 7 H 2.902862 0.000000 8 H 2.291391 1.800530 0.000000 9 C 3.395436 3.463439 3.838520 0.000000 10 H 4.313663 4.490653 4.935829 1.099498 0.000000 11 C 3.837656 2.973514 3.395730 1.396945 2.171200 12 H 4.934836 3.807614 4.313335 2.171658 2.509938 13 H 4.168215 2.593033 2.488443 3.397385 4.311445 14 H 2.490075 4.213976 4.171012 2.172364 2.516222 15 C 3.399886 3.886679 2.889561 2.986448 3.771590 16 C 2.889701 4.278849 3.406388 2.634744 3.266722 17 C 2.417787 4.575778 3.333291 3.781106 4.490883 18 C 3.320333 3.968655 2.417255 4.181907 5.090096 19 H 4.421698 4.437238 3.659442 3.282465 3.897420 20 H 3.661843 5.077354 4.426552 2.641662 2.894994 21 O 2.697491 5.345131 4.182550 4.523207 5.115998 22 O 4.165703 4.297002 2.689790 5.163990 6.110939 23 O 2.755674 4.393995 2.765350 4.537352 5.410170 11 12 13 14 15 11 C 0.000000 12 H 1.099464 0.000000 13 H 2.172781 2.516441 0.000000 14 H 3.397204 4.311412 4.883186 0.000000 15 C 2.635594 3.268188 2.559312 3.666243 0.000000 16 C 2.984860 3.769192 3.665834 2.560619 1.410235 17 C 4.182074 5.089596 4.457699 2.951086 2.330192 18 C 3.783195 4.494669 2.954989 4.453380 1.488354 19 H 2.646031 2.900299 2.502075 4.409380 1.092635 20 H 3.275900 3.889151 4.404941 2.505367 2.234416 21 O 5.164389 6.110024 5.598935 3.104113 3.539048 22 O 4.525581 5.121294 3.108096 5.593247 2.503388 23 O 4.539012 5.412513 4.107268 4.100997 2.360562 16 17 18 19 20 16 C 0.000000 17 C 1.488122 0.000000 18 C 2.330088 2.279549 0.000000 19 H 2.234403 3.345508 2.248108 0.000000 20 H 1.092447 2.248313 3.346330 2.693837 0.000000 21 O 2.503301 1.220532 3.406544 4.532659 2.931983 22 O 3.538934 3.406647 1.220536 2.931902 4.533717 23 O 2.360377 1.409639 1.409572 3.341582 3.342361 21 22 23 21 O 0.000000 22 O 4.437364 0.000000 23 O 2.233783 2.233871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963809 0.756728 1.441413 2 6 0 1.367523 1.357353 0.139107 3 6 0 1.373852 -1.354257 0.128721 4 6 0 0.969377 -0.765340 1.436204 5 1 0 1.688794 1.126347 2.219891 6 1 0 -0.048552 1.136414 1.748132 7 1 0 1.699331 -1.134725 2.210126 8 1 0 -0.039374 -1.154953 1.742785 9 6 0 2.304976 0.705174 -0.661002 10 1 0 2.912508 1.265621 -1.386053 11 6 0 2.308412 -0.691756 -0.666432 12 1 0 2.918471 -1.244293 -1.395372 13 1 0 1.217522 -2.440151 0.022080 14 1 0 1.205389 2.442990 0.039050 15 6 0 -0.291207 -0.704002 -1.100239 16 6 0 -0.293127 0.706231 -1.098883 17 6 0 -1.427298 1.138726 -0.238006 18 6 0 -1.423619 -1.140820 -0.238827 19 1 0 0.065994 -1.344454 -1.910227 20 1 0 0.065771 1.349380 -1.905725 21 8 0 -1.889879 2.216691 0.099201 22 8 0 -1.881878 -2.220666 0.098279 23 8 0 -2.078499 -0.002326 0.272893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201142 0.8806481 0.6752591 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5390697022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.006603 -0.000290 0.004029 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504187357138E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9989 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 -0.000114672 -0.000022163 0.000004493 2 6 0.000042580 0.000238501 -0.000088646 3 6 0.000182774 -0.000174198 0.000035196 4 6 -0.000049073 0.000036689 -0.000028284 5 1 -0.000002368 0.000008369 0.000007700 6 1 0.000025412 -0.000063364 -0.000086152 7 1 0.000008180 0.000012216 -0.000000470 8 1 0.000002267 0.000000847 -0.000005440 9 6 -0.000065293 0.000235207 0.000067421 10 1 -0.000001325 0.000009196 -0.000017640 11 6 0.000063174 -0.000176048 -0.000038075 12 1 -0.000035131 -0.000065165 -0.000028085 13 1 -0.000056260 -0.000032265 -0.000003398 14 1 0.000013044 0.000006470 0.000037056 15 6 0.000019076 -0.000031383 -0.000014731 16 6 0.000102581 0.000078688 0.000119257 17 6 -0.000002746 -0.000019066 0.000006143 18 6 -0.000035436 0.000017509 0.000013230 19 1 0.000002035 -0.000015357 0.000028418 20 1 -0.000037633 -0.000040285 -0.000057637 21 8 -0.000016384 -0.000039582 0.000002811 22 8 -0.000014466 0.000015543 -0.000027814 23 8 -0.000030335 0.000019639 0.000074647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238501 RMS 0.000068869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301413 RMS 0.000034220 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 26 27 28 30 31 32 34 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 --- -0.10634 0.00089 0.00281 0.00698 0.00717 Eigenvalues --- 0.01077 0.01312 0.01462 0.01637 0.01876 Eigenvalues --- 0.01913 0.02166 0.02201 0.02870 0.02942 Eigenvalues --- 0.02980 0.03127 0.03370 0.03441 0.03546 Eigenvalues --- 0.03702 0.03908 0.04149 0.04265 0.04292 Eigenvalues --- 0.04362 0.05081 0.05360 0.06928 0.07186 Eigenvalues --- 0.07788 0.08623 0.09661 0.10204 0.10635 Eigenvalues --- 0.10860 0.11444 0.14336 0.15075 0.22874 Eigenvalues --- 0.26160 0.27156 0.29238 0.30484 0.31531 Eigenvalues --- 0.31614 0.31865 0.32232 0.32259 0.32808 Eigenvalues --- 0.33204 0.34857 0.35186 0.36971 0.37249 Eigenvalues --- 0.37432 0.38961 0.47301 0.50236 0.54882 Eigenvalues --- 0.71167 1.18897 1.19913 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55927 0.46308 0.21580 -0.21349 0.19377 R5 D91 D75 R19 D93 1 -0.16514 0.15480 -0.15108 -0.14682 0.13127 RFO step: Lambda0=1.486449366D-07 Lambda=-4.11940757D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512298 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81546 -0.00010 0.00000 -0.00035 -0.00035 2.81511 R2 2.87633 -0.00004 0.00000 -0.00010 -0.00010 2.87623 R3 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12383 0.00006 0.00000 0.00027 0.00028 2.12411 R5 2.63502 -0.00001 0.00000 0.00001 0.00001 2.63503 R6 2.08291 -0.00001 0.00000 0.00008 0.00008 2.08299 R7 4.10307 -0.00006 0.00000 -0.00198 -0.00201 4.10107 R8 4.58077 0.00001 0.00000 -0.00192 -0.00192 4.57885 R9 2.81559 -0.00010 0.00000 -0.00082 -0.00082 2.81477 R10 2.63519 -0.00001 0.00000 -0.00033 -0.00033 2.63486 R11 2.08297 -0.00003 0.00000 -0.00006 -0.00006 2.08291 R12 4.09927 -0.00006 0.00000 0.00319 0.00319 4.10246 R13 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R14 2.12404 0.00000 0.00000 0.00007 0.00007 2.12411 R15 4.56895 -0.00006 0.00000 -0.00197 -0.00196 4.56699 R16 2.07775 0.00000 0.00000 -0.00005 -0.00005 2.07770 R17 2.63984 -0.00030 0.00000 -0.00074 -0.00073 2.63911 R18 2.07769 0.00000 0.00000 0.00012 0.00012 2.07781 R19 2.66496 -0.00010 0.00000 -0.00018 -0.00018 2.66478 R20 2.81258 -0.00005 0.00000 -0.00053 -0.00053 2.81205 R21 2.06478 -0.00001 0.00000 -0.00020 -0.00020 2.06459 R22 2.81214 -0.00005 0.00000 0.00024 0.00024 2.81238 R23 2.06443 0.00004 0.00000 0.00026 0.00026 2.06469 R24 2.30647 0.00002 0.00000 0.00001 0.00001 2.30648 R25 2.66383 0.00002 0.00000 0.00002 0.00002 2.66385 R26 2.30648 0.00001 0.00000 0.00000 0.00000 2.30647 R27 2.66370 0.00001 0.00000 0.00035 0.00035 2.66405 A1 1.98139 -0.00001 0.00000 -0.00029 -0.00030 1.98109 A2 1.87285 0.00001 0.00000 0.00032 0.00032 1.87317 A3 1.92457 -0.00001 0.00000 -0.00048 -0.00048 1.92409 A4 1.90521 -0.00001 0.00000 -0.00019 -0.00019 1.90502 A5 1.91990 0.00002 0.00000 0.00054 0.00054 1.92044 A6 1.85496 0.00000 0.00000 0.00013 0.00014 1.85509 A7 2.08884 0.00003 0.00000 0.00045 0.00045 2.08930 A8 2.02257 -0.00003 0.00000 -0.00084 -0.00084 2.02173 A9 1.74188 0.00002 0.00000 -0.00029 -0.00030 1.74158 A10 2.20250 0.00003 0.00000 -0.00073 -0.00075 2.20174 A11 2.10305 -0.00001 0.00000 -0.00044 -0.00044 2.10262 A12 1.61759 0.00000 0.00000 0.00205 0.00205 1.61964 A13 1.44593 -0.00001 0.00000 0.00484 0.00484 1.45077 A14 1.70228 0.00000 0.00000 0.00031 0.00032 1.70260 A15 1.41787 0.00000 0.00000 -0.00251 -0.00250 1.41537 A16 2.08810 0.00004 0.00000 0.00179 0.00180 2.08989 A17 2.02171 0.00000 0.00000 0.00068 0.00068 2.02239 A18 1.74193 0.00003 0.00000 0.00083 0.00082 1.74275 A19 2.10356 -0.00004 0.00000 -0.00142 -0.00142 2.10214 A20 1.61977 -0.00002 0.00000 -0.00284 -0.00284 1.61693 A21 1.70282 -0.00002 0.00000 -0.00065 -0.00065 1.70217 A22 1.98150 -0.00006 0.00000 -0.00050 -0.00050 1.98099 A23 1.90500 0.00001 0.00000 0.00026 0.00027 1.90527 A24 1.92028 0.00003 0.00000 0.00000 0.00000 1.92028 A25 1.87282 0.00001 0.00000 0.00025 0.00025 1.87308 A26 1.92408 0.00002 0.00000 0.00018 0.00018 1.92426 A27 1.85519 -0.00001 0.00000 -0.00017 -0.00017 1.85502 A28 1.86482 -0.00001 0.00000 -0.00079 -0.00082 1.86400 A29 2.10768 0.00001 0.00000 0.00021 0.00021 2.10789 A30 2.06190 -0.00001 0.00000 -0.00087 -0.00087 2.06103 A31 2.10111 0.00000 0.00000 0.00064 0.00064 2.10175 A32 2.06147 0.00002 0.00000 0.00012 0.00011 2.06158 A33 2.10733 0.00006 0.00000 0.00084 0.00084 2.10817 A34 2.10190 -0.00008 0.00000 -0.00110 -0.00110 2.10080 A35 1.87576 -0.00001 0.00000 -0.00081 -0.00083 1.87493 A36 1.73974 -0.00001 0.00000 -0.00343 -0.00342 1.73632 A37 1.56414 0.00001 0.00000 0.00081 0.00082 1.56496 A38 1.86701 0.00003 0.00000 0.00044 0.00044 1.86745 A39 2.19853 -0.00002 0.00000 0.00007 0.00007 2.19860 A40 2.10105 0.00000 0.00000 0.00109 0.00109 2.10214 A41 1.87485 -0.00003 0.00000 0.00012 0.00011 1.87496 A42 1.73749 0.00001 0.00000 0.00298 0.00297 1.74046 A43 1.86735 0.00004 0.00000 -0.00017 -0.00016 1.86719 A44 2.19884 -0.00002 0.00000 -0.00009 -0.00009 2.19875 A45 2.10197 -0.00002 0.00000 -0.00115 -0.00116 2.10081 A46 1.61113 0.00000 0.00000 0.00008 0.00006 1.61119 A47 1.56081 -0.00001 0.00000 -0.00625 -0.00625 1.55456 A48 1.53572 -0.00001 0.00000 0.00840 0.00840 1.54413 A49 2.35373 -0.00002 0.00000 -0.00025 -0.00026 2.35348 A50 1.90339 -0.00004 0.00000 -0.00014 -0.00014 1.90325 A51 2.02606 0.00006 0.00000 0.00039 0.00040 2.02646 A52 2.35347 0.00000 0.00000 0.00019 0.00019 2.35366 A53 1.90345 -0.00003 0.00000 -0.00027 -0.00028 1.90317 A54 2.02626 0.00003 0.00000 0.00008 0.00008 2.02635 A55 1.88346 0.00001 0.00000 0.00012 0.00012 1.88358 D1 -0.57199 -0.00001 0.00000 -0.00363 -0.00363 -0.57562 D2 2.95716 0.00002 0.00000 -0.00131 -0.00131 2.95585 D3 1.15252 0.00002 0.00000 -0.00126 -0.00127 1.15125 D4 1.24059 0.00003 0.00000 0.00326 0.00326 1.24385 D5 1.53468 -0.00002 0.00000 -0.00384 -0.00383 1.53084 D6 -1.21936 0.00000 0.00000 -0.00151 -0.00151 -1.22087 D7 -3.02400 0.00000 0.00000 -0.00147 -0.00147 -3.02547 D8 -2.93593 0.00001 0.00000 0.00306 0.00306 -2.93287 D9 -2.73532 -0.00002 0.00000 -0.00375 -0.00375 -2.73906 D10 0.79383 0.00000 0.00000 -0.00143 -0.00143 0.79241 D11 -1.01081 0.00000 0.00000 -0.00138 -0.00138 -1.01219 D12 -0.92274 0.00002 0.00000 0.00314 0.00314 -0.91959 D13 -0.00275 0.00001 0.00000 0.00506 0.00506 0.00231 D14 2.08547 0.00000 0.00000 0.00524 0.00524 2.09071 D15 -2.16835 0.00000 0.00000 0.00519 0.00519 -2.16316 D16 -2.09108 0.00001 0.00000 0.00499 0.00498 -2.08610 D17 -0.00286 0.00000 0.00000 0.00517 0.00517 0.00231 D18 2.02651 0.00001 0.00000 0.00511 0.00511 2.03162 D19 2.16312 0.00001 0.00000 0.00463 0.00462 2.16774 D20 -2.03185 -0.00001 0.00000 0.00481 0.00480 -2.02704 D21 -0.00248 0.00000 0.00000 0.00476 0.00475 0.00227 D22 0.73785 0.00000 0.00000 0.00651 0.00651 0.74436 D23 -1.46061 0.00000 0.00000 0.00685 0.00685 -1.45376 D24 2.76227 0.00001 0.00000 0.00672 0.00672 2.76899 D25 -2.71087 0.00001 0.00000 0.00075 0.00075 -2.71012 D26 0.59931 0.00001 0.00000 0.00079 0.00079 0.60010 D27 0.02509 -0.00002 0.00000 -0.00176 -0.00176 0.02334 D28 -2.94791 -0.00002 0.00000 -0.00172 -0.00171 -2.94963 D29 1.77677 -0.00002 0.00000 -0.00021 -0.00021 1.77656 D30 -1.19623 -0.00002 0.00000 -0.00017 -0.00017 -1.19640 D31 1.34104 -0.00003 0.00000 -0.00153 -0.00152 1.33952 D32 -1.63196 -0.00002 0.00000 -0.00149 -0.00148 -1.63344 D33 -1.06820 -0.00004 0.00000 -0.00831 -0.00831 -1.07651 D34 0.87448 0.00000 0.00000 -0.00725 -0.00726 0.86723 D35 1.03913 0.00000 0.00000 -0.00742 -0.00742 1.03171 D36 2.98181 0.00003 0.00000 -0.00636 -0.00637 2.97545 D37 -3.12798 -0.00001 0.00000 -0.00744 -0.00745 -3.13543 D38 -1.18530 0.00002 0.00000 -0.00639 -0.00639 -1.19169 D39 0.57641 -0.00002 0.00000 -0.00450 -0.00450 0.57191 D40 -1.53004 0.00000 0.00000 -0.00469 -0.00470 -1.53474 D41 2.73994 -0.00001 0.00000 -0.00472 -0.00473 2.73521 D42 -2.95555 -0.00002 0.00000 -0.00202 -0.00201 -2.95757 D43 1.22118 0.00000 0.00000 -0.00221 -0.00221 1.21897 D44 -0.79202 -0.00001 0.00000 -0.00224 -0.00224 -0.79426 D45 -1.15052 -0.00002 0.00000 -0.00212 -0.00211 -1.15263 D46 3.02621 -0.00001 0.00000 -0.00232 -0.00231 3.02390 D47 1.01301 -0.00002 0.00000 -0.00235 -0.00234 1.01067 D48 -0.60079 0.00000 0.00000 0.00174 0.00174 -0.59905 D49 2.70923 0.00001 0.00000 0.00282 0.00282 2.71205 D50 2.94970 -0.00001 0.00000 -0.00137 -0.00137 2.94833 D51 -0.02346 0.00000 0.00000 -0.00030 -0.00030 -0.02376 D52 1.19599 0.00003 0.00000 0.00134 0.00133 1.19732 D53 -1.77718 0.00004 0.00000 0.00242 0.00241 -1.77477 D54 1.07445 0.00003 0.00000 -0.00740 -0.00739 1.06705 D55 -0.86905 0.00001 0.00000 -0.00624 -0.00624 -0.87529 D56 -2.97728 0.00001 0.00000 -0.00719 -0.00719 -2.98447 D57 -1.03263 -0.00001 0.00000 -0.00872 -0.00871 -1.04134 D58 -2.97612 -0.00003 0.00000 -0.00757 -0.00756 -2.98369 D59 1.19883 -0.00003 0.00000 -0.00851 -0.00851 1.19032 D60 3.13350 0.00004 0.00000 -0.00666 -0.00666 3.12684 D61 1.19000 0.00001 0.00000 -0.00550 -0.00550 1.18450 D62 -0.91823 0.00002 0.00000 -0.00645 -0.00645 -0.92469 D63 -0.06527 -0.00001 0.00000 -0.01091 -0.01091 -0.07618 D64 -2.41930 0.00001 0.00000 -0.01037 -0.01038 -2.42968 D65 1.83711 -0.00005 0.00000 -0.01079 -0.01078 1.82633 D66 0.00008 -0.00001 0.00000 -0.00005 -0.00005 0.00004 D67 2.97379 -0.00001 0.00000 -0.00092 -0.00092 2.97287 D68 -2.97358 -0.00001 0.00000 0.00004 0.00004 -2.97354 D69 0.00013 0.00000 0.00000 -0.00084 -0.00084 -0.00071 D70 -0.00378 0.00002 0.00000 0.00936 0.00935 0.00558 D71 -1.85598 0.00000 0.00000 0.00603 0.00603 -1.84995 D72 1.78797 0.00001 0.00000 0.00922 0.00922 1.79719 D73 1.85120 0.00001 0.00000 0.00536 0.00535 1.85654 D74 -0.00101 0.00000 0.00000 0.00202 0.00203 0.00102 D75 -2.64024 0.00001 0.00000 0.00522 0.00522 -2.63502 D76 -1.79619 0.00002 0.00000 0.00892 0.00891 -1.78727 D77 2.63479 0.00001 0.00000 0.00558 0.00559 2.64038 D78 -0.00444 0.00002 0.00000 0.00878 0.00878 0.00434 D79 -1.20185 -0.00002 0.00000 -0.00521 -0.00522 -1.20708 D80 1.94220 -0.00002 0.00000 -0.00458 -0.00460 1.93760 D81 3.13097 -0.00001 0.00000 -0.00310 -0.00310 3.12787 D82 -0.00816 -0.00001 0.00000 -0.00247 -0.00247 -0.01064 D83 0.46125 -0.00001 0.00000 -0.00609 -0.00608 0.45516 D84 -2.67788 -0.00001 0.00000 -0.00545 -0.00546 -2.68334 D85 -0.39111 0.00002 0.00000 0.00670 0.00672 -0.38439 D86 1.20575 0.00001 0.00000 -0.00207 -0.00206 1.20369 D87 -1.93871 0.00002 0.00000 -0.00221 -0.00220 -1.94091 D88 1.55748 0.00000 0.00000 0.00796 0.00796 1.56544 D89 -3.12885 0.00000 0.00000 -0.00081 -0.00081 -3.12966 D90 0.00987 0.00001 0.00000 -0.00095 -0.00095 0.00892 D91 -2.05299 -0.00001 0.00000 0.00533 0.00533 -2.04765 D92 -0.45613 -0.00001 0.00000 -0.00344 -0.00344 -0.45957 D93 2.68259 0.00000 0.00000 -0.00359 -0.00358 2.67901 D94 -1.61634 -0.00002 0.00000 -0.00359 -0.00357 -1.61991 D95 -0.01498 -0.00001 0.00000 -0.00061 -0.00061 -0.01558 D96 3.12435 -0.00001 0.00000 -0.00072 -0.00071 3.12364 D97 0.01434 0.00001 0.00000 0.00187 0.00187 0.01622 D98 -3.12531 0.00001 0.00000 0.00237 0.00237 -3.12294 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.023134 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-1.991929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629231 0.865435 -0.156969 2 6 0 0.376822 0.241302 -0.667960 3 6 0 0.228661 2.938482 -0.447301 4 6 0 1.546561 2.380299 -0.034734 5 1 0 1.834073 0.423508 0.858410 6 1 0 2.500071 0.578553 -0.807183 7 1 0 1.713655 2.674177 1.039494 8 1 0 2.374211 2.859807 -0.625085 9 6 0 -0.857107 0.807385 -0.349661 10 1 0 -1.772065 0.197725 -0.348012 11 6 0 -0.933226 2.197224 -0.235984 12 1 0 -1.909435 2.694811 -0.144415 13 1 0 0.180965 4.035067 -0.547953 14 1 0 0.448766 -0.823320 -0.944377 15 6 0 0.268972 2.460060 -2.564473 16 6 0 0.352060 1.057025 -2.678859 17 6 0 1.743928 0.736682 -3.097142 18 6 0 1.608931 3.005066 -2.913523 19 1 0 -0.629650 3.063796 -2.711471 20 1 0 -0.470025 0.383985 -2.933691 21 8 0 2.352228 -0.291283 -3.348079 22 8 0 2.089408 4.124341 -2.991429 23 8 0 2.475908 1.935471 -3.216388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489692 0.000000 3 C 2.518613 2.710243 0.000000 4 C 1.522034 2.518843 1.489510 0.000000 5 H 1.126168 2.118156 3.256889 2.170115 0.000000 6 H 1.124029 2.154369 3.295160 2.179942 1.800497 7 H 2.170300 3.259049 2.117930 1.126167 2.261151 8 H 2.179827 3.293625 2.154340 1.124031 2.903112 9 C 2.494469 1.394397 2.393741 2.889785 2.974769 10 H 3.471477 2.173012 3.394777 3.984351 3.809287 11 C 2.888961 2.393420 1.394309 2.494666 3.464349 12 H 3.983583 3.394226 2.173147 3.472010 4.492029 13 H 3.506695 3.800712 1.102227 2.206015 4.213547 14 H 2.205766 1.102272 3.800879 3.506534 2.593009 15 C 3.192055 2.920836 2.170928 2.835167 4.279394 16 C 2.833337 2.170192 2.921464 3.188931 3.887155 17 C 2.945224 2.831131 3.763723 3.481202 3.968953 18 C 3.489559 3.768161 2.826982 2.946464 4.576310 19 H 4.057193 3.627036 2.424637 3.516814 5.077903 20 H 3.514094 2.423025 3.632595 4.056580 4.437393 21 O 3.470432 3.371782 4.832745 4.331824 4.298134 22 O 4.343547 4.838331 3.367674 3.475401 5.346272 23 O 3.349908 3.710911 3.704590 3.344320 4.393400 6 7 8 9 10 6 H 0.000000 7 H 2.901776 0.000000 8 H 2.291969 1.800449 0.000000 9 C 3.395928 3.467490 3.837930 0.000000 10 H 4.313585 4.495357 4.935084 1.099471 0.000000 11 C 3.838475 2.976627 3.395519 1.396556 2.171221 12 H 4.935742 3.811673 4.313686 2.170690 2.509135 13 H 4.170484 2.592517 2.489480 3.396298 4.310394 14 H 2.488357 4.215232 4.168298 2.172139 2.516004 15 C 3.406749 3.888642 2.890165 2.984088 3.767851 16 C 2.888954 4.277297 3.399573 2.636202 3.268509 17 C 2.416747 4.567993 3.319033 3.784049 4.495597 18 C 3.334481 3.968224 2.417374 4.181451 5.088630 19 H 4.426951 4.439889 3.663030 3.274335 3.886569 20 H 3.658054 5.079335 4.421428 2.646943 2.900990 21 O 2.689725 5.334091 4.164678 4.527406 5.123409 22 O 4.184757 4.300292 2.698100 5.163631 6.108760 23 O 2.765155 4.386257 2.753105 4.538688 5.412266 11 12 13 14 15 11 C 0.000000 12 H 1.099528 0.000000 13 H 2.171730 2.515731 0.000000 14 H 3.396382 4.310254 4.881884 0.000000 15 C 2.633671 3.264544 2.560224 3.665737 0.000000 16 C 2.986578 3.770955 3.665892 2.559976 1.410140 17 C 4.181693 5.089196 4.452028 2.957270 2.330078 18 C 3.779469 4.488109 2.948883 4.458707 1.488072 19 H 2.640292 2.892019 2.506247 4.404006 1.092532 20 H 3.283294 3.897676 4.409754 2.501826 2.234396 21 O 5.164495 6.110809 5.592172 3.111915 3.538910 22 O 4.521346 5.112709 3.101726 5.600132 2.503220 23 O 4.535804 5.407850 4.098245 4.108804 2.360244 16 17 18 19 20 16 C 0.000000 17 C 1.488246 0.000000 18 C 2.330163 2.279804 0.000000 19 H 2.234266 3.346352 2.248448 0.000000 20 H 1.092587 2.247820 3.345524 2.693742 0.000000 21 O 2.503291 1.220537 3.406941 4.533588 2.931350 22 O 3.538998 3.406870 1.220534 2.931963 4.532581 23 O 2.360368 1.409649 1.409755 3.342536 3.341489 21 22 23 21 O 0.000000 22 O 4.437793 0.000000 23 O 2.234071 2.234086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969883 0.766787 1.435887 2 6 0 1.375330 1.353708 0.128096 3 6 0 1.366380 -1.356492 0.140554 4 6 0 0.963182 -0.755219 1.442300 5 1 0 1.699653 1.136268 2.209950 6 1 0 -0.038723 1.157573 1.741567 7 1 0 1.687842 -1.124825 2.221087 8 1 0 -0.049572 -1.134358 1.748944 9 6 0 2.308760 0.690233 -0.667426 10 1 0 2.918708 1.241441 -1.397475 11 6 0 2.303991 -0.706300 -0.660840 12 1 0 2.909991 -1.267655 -1.386516 13 1 0 1.203856 -2.442141 0.041275 14 1 0 1.220258 2.439670 0.020196 15 6 0 -0.292990 -0.706008 -1.098918 16 6 0 -0.291614 0.704130 -1.100350 17 6 0 -1.423841 1.140781 -0.238795 18 6 0 -1.426716 -1.139022 -0.237800 19 1 0 0.066165 -1.348897 -1.905966 20 1 0 0.065262 1.344842 -1.910211 21 8 0 -1.882974 2.220554 0.097355 22 8 0 -1.889171 -2.217235 0.098793 23 8 0 -2.077559 0.001991 0.273964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200233 0.8806997 0.6753609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5489928858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002253 -0.000021 0.001655 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504185883818E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9989 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 0.000050161 0.000013168 0.000006746 2 6 0.000020473 -0.000210247 -0.000029132 3 6 -0.000211747 0.000210477 -0.000113401 4 6 0.000084572 -0.000033174 0.000018757 5 1 -0.000004793 -0.000019160 -0.000005971 6 1 -0.000002184 0.000008781 0.000008183 7 1 0.000006117 -0.000004749 0.000004144 8 1 -0.000007887 0.000009263 -0.000012772 9 6 0.000110206 -0.000221780 -0.000012245 10 1 -0.000004358 0.000012012 -0.000019805 11 6 -0.000137693 0.000123419 0.000076483 12 1 0.000038896 0.000050345 0.000014900 13 1 0.000044571 0.000050764 0.000013716 14 1 -0.000011785 0.000001725 -0.000013597 15 6 0.000052773 -0.000068349 0.000010712 16 6 -0.000050428 0.000031673 -0.000014242 17 6 0.000001721 0.000058012 0.000026347 18 6 0.000059996 -0.000077095 -0.000028556 19 1 0.000009102 0.000035438 -0.000024698 20 1 -0.000035186 -0.000002379 0.000060911 21 8 0.000006240 0.000032813 -0.000006246 22 8 0.000004038 -0.000026809 0.000014966 23 8 -0.000022807 0.000025853 0.000024798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221780 RMS 0.000066785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264597 RMS 0.000033166 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 26 27 28 30 31 32 34 35 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 --- -0.10490 0.00116 0.00329 0.00646 0.00680 Eigenvalues --- 0.01083 0.01294 0.01491 0.01621 0.01868 Eigenvalues --- 0.01913 0.02155 0.02190 0.02764 0.02932 Eigenvalues --- 0.02961 0.03167 0.03363 0.03445 0.03540 Eigenvalues --- 0.03722 0.03949 0.04142 0.04256 0.04302 Eigenvalues --- 0.04358 0.05083 0.05360 0.06906 0.07235 Eigenvalues --- 0.07792 0.08615 0.09659 0.10212 0.10627 Eigenvalues --- 0.10832 0.11461 0.14306 0.15061 0.22891 Eigenvalues --- 0.26175 0.27188 0.29246 0.30495 0.31568 Eigenvalues --- 0.31655 0.31868 0.32233 0.32259 0.32811 Eigenvalues --- 0.33226 0.34907 0.35257 0.37002 0.37249 Eigenvalues --- 0.37444 0.38968 0.47322 0.50256 0.55385 Eigenvalues --- 0.71315 1.18897 1.19913 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.54686 0.47498 0.21191 -0.21135 0.19367 R5 D91 D75 R19 D92 1 -0.16598 0.16312 -0.15781 -0.14686 0.14254 RFO step: Lambda0=3.199189338D-08 Lambda=-2.56551317D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292359 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81511 0.00006 0.00000 0.00010 0.00010 2.81521 R2 2.87623 0.00008 0.00000 0.00010 0.00010 2.87633 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12411 -0.00003 0.00000 -0.00002 -0.00002 2.12409 R5 2.63503 0.00001 0.00000 -0.00002 -0.00002 2.63501 R6 2.08299 0.00000 0.00000 -0.00004 -0.00004 2.08295 R7 4.10107 0.00001 0.00000 0.00015 0.00015 4.10121 R8 4.57885 -0.00001 0.00000 0.00059 0.00059 4.57944 R9 2.81477 0.00014 0.00000 0.00051 0.00051 2.81527 R10 2.63486 0.00006 0.00000 0.00012 0.00012 2.63498 R11 2.08291 0.00005 0.00000 0.00003 0.00003 2.08294 R12 4.10246 0.00002 0.00000 -0.00073 -0.00073 4.10173 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12411 0.00000 0.00000 -0.00003 -0.00003 2.12408 R15 4.56699 -0.00003 0.00000 -0.00055 -0.00055 4.56644 R16 2.07770 0.00000 0.00000 0.00003 0.00003 2.07773 R17 2.63911 0.00026 0.00000 0.00040 0.00040 2.63951 R18 2.07781 -0.00001 0.00000 -0.00008 -0.00008 2.07773 R19 2.66478 0.00002 0.00000 -0.00001 -0.00001 2.66477 R20 2.81205 0.00002 0.00000 0.00021 0.00021 2.81225 R21 2.06459 0.00002 0.00000 0.00009 0.00009 2.06467 R22 2.81238 0.00002 0.00000 -0.00009 -0.00009 2.81229 R23 2.06469 0.00003 0.00000 -0.00001 0.00000 2.06469 R24 2.30648 -0.00002 0.00000 0.00000 0.00000 2.30648 R25 2.66385 -0.00004 0.00000 -0.00004 -0.00004 2.66381 R26 2.30647 -0.00002 0.00000 0.00000 0.00000 2.30648 R27 2.66405 -0.00009 0.00000 -0.00022 -0.00022 2.66383 A1 1.98109 0.00000 0.00000 0.00015 0.00015 1.98124 A2 1.87317 -0.00001 0.00000 -0.00018 -0.00018 1.87299 A3 1.92409 0.00001 0.00000 0.00010 0.00010 1.92419 A4 1.90502 0.00002 0.00000 0.00012 0.00013 1.90515 A5 1.92044 -0.00002 0.00000 -0.00015 -0.00015 1.92029 A6 1.85509 -0.00001 0.00000 -0.00007 -0.00007 1.85503 A7 2.08930 -0.00002 0.00000 -0.00028 -0.00028 2.08902 A8 2.02173 0.00002 0.00000 0.00039 0.00039 2.02212 A9 1.74158 -0.00002 0.00000 0.00036 0.00036 1.74194 A10 2.20174 -0.00001 0.00000 0.00073 0.00072 2.20246 A11 2.10262 0.00000 0.00000 0.00015 0.00015 2.10277 A12 1.61964 -0.00001 0.00000 -0.00104 -0.00104 1.61860 A13 1.45077 -0.00001 0.00000 -0.00272 -0.00272 1.44805 A14 1.70260 0.00001 0.00000 0.00003 0.00003 1.70262 A15 1.41537 0.00001 0.00000 0.00158 0.00159 1.41695 A16 2.08989 -0.00004 0.00000 -0.00087 -0.00087 2.08902 A17 2.02239 0.00000 0.00000 -0.00027 -0.00027 2.02212 A18 1.74275 -0.00006 0.00000 -0.00097 -0.00097 1.74178 A19 2.10214 0.00004 0.00000 0.00070 0.00070 2.10284 A20 1.61693 0.00003 0.00000 0.00156 0.00156 1.61849 A21 1.70217 0.00004 0.00000 0.00051 0.00051 1.70268 A22 1.98099 0.00005 0.00000 0.00029 0.00029 1.98129 A23 1.90527 -0.00001 0.00000 -0.00013 -0.00013 1.90514 A24 1.92028 -0.00002 0.00000 0.00002 0.00002 1.92030 A25 1.87308 -0.00001 0.00000 -0.00009 -0.00009 1.87299 A26 1.92426 -0.00002 0.00000 -0.00011 -0.00011 1.92415 A27 1.85502 0.00001 0.00000 0.00000 0.00000 1.85502 A28 1.86400 -0.00001 0.00000 0.00027 0.00026 1.86426 A29 2.10789 -0.00001 0.00000 -0.00009 -0.00009 2.10780 A30 2.06103 0.00005 0.00000 0.00047 0.00047 2.06150 A31 2.10175 -0.00004 0.00000 -0.00045 -0.00045 2.10130 A32 2.06158 -0.00005 0.00000 -0.00002 -0.00002 2.06156 A33 2.10817 -0.00004 0.00000 -0.00039 -0.00039 2.10778 A34 2.10080 0.00009 0.00000 0.00046 0.00047 2.10127 A35 1.87493 0.00003 0.00000 0.00019 0.00018 1.87511 A36 1.73632 0.00001 0.00000 0.00192 0.00192 1.73824 A37 1.56496 -0.00003 0.00000 -0.00079 -0.00078 1.56417 A38 1.86745 -0.00002 0.00000 -0.00019 -0.00019 1.86726 A39 2.19860 0.00002 0.00000 0.00019 0.00019 2.19879 A40 2.10214 0.00000 0.00000 -0.00057 -0.00057 2.10157 A41 1.87496 0.00004 0.00000 0.00026 0.00026 1.87522 A42 1.74046 -0.00002 0.00000 -0.00225 -0.00225 1.73821 A43 1.86719 -0.00004 0.00000 0.00006 0.00006 1.86725 A44 2.19875 0.00001 0.00000 0.00000 0.00000 2.19875 A45 2.10081 0.00002 0.00000 0.00075 0.00075 2.10156 A46 1.61119 0.00002 0.00000 0.00053 0.00053 1.61172 A47 1.55456 -0.00001 0.00000 0.00352 0.00352 1.55809 A48 1.54413 -0.00001 0.00000 -0.00538 -0.00538 1.53875 A49 2.35348 0.00001 0.00000 0.00007 0.00007 2.35355 A50 1.90325 0.00003 0.00000 0.00006 0.00006 1.90330 A51 2.02646 -0.00004 0.00000 -0.00013 -0.00013 2.02633 A52 2.35366 0.00000 0.00000 -0.00010 -0.00010 2.35357 A53 1.90317 0.00003 0.00000 0.00014 0.00014 1.90331 A54 2.02635 -0.00003 0.00000 -0.00004 -0.00004 2.02630 A55 1.88358 -0.00001 0.00000 -0.00007 -0.00007 1.88351 D1 -0.57562 0.00000 0.00000 0.00157 0.00157 -0.57405 D2 2.95585 -0.00002 0.00000 0.00083 0.00083 2.95668 D3 1.15125 -0.00003 0.00000 0.00049 0.00049 1.15174 D4 1.24385 -0.00004 0.00000 -0.00209 -0.00210 1.24176 D5 1.53084 0.00002 0.00000 0.00170 0.00170 1.53254 D6 -1.22087 0.00001 0.00000 0.00096 0.00096 -1.21992 D7 -3.02547 -0.00001 0.00000 0.00062 0.00062 -3.02485 D8 -2.93287 -0.00002 0.00000 -0.00197 -0.00197 -2.93484 D9 -2.73906 0.00001 0.00000 0.00157 0.00157 -2.73749 D10 0.79241 0.00000 0.00000 0.00083 0.00083 0.79323 D11 -1.01219 -0.00002 0.00000 0.00049 0.00049 -1.01170 D12 -0.91959 -0.00003 0.00000 -0.00209 -0.00209 -0.92169 D13 0.00231 0.00000 0.00000 -0.00215 -0.00215 0.00016 D14 2.09071 0.00001 0.00000 -0.00217 -0.00217 2.08854 D15 -2.16316 0.00001 0.00000 -0.00224 -0.00224 -2.16539 D16 -2.08610 -0.00001 0.00000 -0.00211 -0.00211 -2.08821 D17 0.00231 0.00001 0.00000 -0.00213 -0.00213 0.00018 D18 2.03162 0.00001 0.00000 -0.00220 -0.00220 2.02943 D19 2.16774 0.00000 0.00000 -0.00202 -0.00202 2.16572 D20 -2.02704 0.00001 0.00000 -0.00204 -0.00204 -2.02908 D21 0.00227 0.00001 0.00000 -0.00210 -0.00211 0.00017 D22 0.74436 0.00001 0.00000 -0.00367 -0.00367 0.74069 D23 -1.45376 0.00001 0.00000 -0.00384 -0.00383 -1.45759 D24 2.76899 0.00000 0.00000 -0.00387 -0.00387 2.76512 D25 -2.71012 -0.00002 0.00000 -0.00081 -0.00081 -2.71093 D26 0.60010 0.00000 0.00000 -0.00027 -0.00027 0.59983 D27 0.02334 0.00000 0.00000 0.00001 0.00001 0.02335 D28 -2.94963 0.00002 0.00000 0.00055 0.00055 -2.94907 D29 1.77656 0.00001 0.00000 -0.00056 -0.00056 1.77600 D30 -1.19640 0.00003 0.00000 -0.00002 -0.00002 -1.19642 D31 1.33952 0.00000 0.00000 0.00012 0.00012 1.33964 D32 -1.63344 0.00002 0.00000 0.00066 0.00066 -1.63278 D33 -1.07651 0.00003 0.00000 0.00489 0.00489 -1.07161 D34 0.86723 0.00000 0.00000 0.00414 0.00413 0.87136 D35 1.03171 0.00001 0.00000 0.00443 0.00443 1.03614 D36 2.97545 -0.00002 0.00000 0.00367 0.00367 2.97911 D37 -3.13543 0.00001 0.00000 0.00439 0.00439 -3.13104 D38 -1.19169 -0.00002 0.00000 0.00363 0.00363 -1.18806 D39 0.57191 0.00001 0.00000 0.00183 0.00183 0.57374 D40 -1.53474 0.00000 0.00000 0.00188 0.00188 -1.53286 D41 2.73521 0.00001 0.00000 0.00199 0.00198 2.73720 D42 -2.95757 0.00002 0.00000 0.00082 0.00082 -2.95675 D43 1.21897 0.00000 0.00000 0.00086 0.00086 1.21983 D44 -0.79426 0.00001 0.00000 0.00097 0.00097 -0.79329 D45 -1.15263 0.00003 0.00000 0.00080 0.00081 -1.15182 D46 3.02390 0.00001 0.00000 0.00085 0.00085 3.02476 D47 1.01067 0.00002 0.00000 0.00096 0.00096 1.01163 D48 -0.59905 0.00000 0.00000 -0.00058 -0.00058 -0.59962 D49 2.71205 0.00001 0.00000 -0.00099 -0.00099 2.71106 D50 2.94833 0.00001 0.00000 0.00072 0.00072 2.94905 D51 -0.02376 0.00002 0.00000 0.00031 0.00031 -0.02345 D52 1.19732 -0.00006 0.00000 -0.00093 -0.00094 1.19638 D53 -1.77477 -0.00005 0.00000 -0.00135 -0.00135 -1.77612 D54 1.06705 -0.00002 0.00000 0.00452 0.00452 1.07158 D55 -0.87529 0.00000 0.00000 0.00390 0.00390 -0.87139 D56 -2.98447 0.00000 0.00000 0.00446 0.00446 -2.98001 D57 -1.04134 0.00003 0.00000 0.00521 0.00521 -1.03613 D58 -2.98369 0.00004 0.00000 0.00459 0.00459 -2.97909 D59 1.19032 0.00004 0.00000 0.00515 0.00515 1.19546 D60 3.12684 -0.00002 0.00000 0.00414 0.00414 3.13098 D61 1.18450 -0.00001 0.00000 0.00352 0.00352 1.18802 D62 -0.92469 -0.00001 0.00000 0.00408 0.00408 -0.92061 D63 -0.07618 0.00000 0.00000 0.00611 0.00611 -0.07006 D64 -2.42968 -0.00001 0.00000 0.00588 0.00588 -2.42380 D65 1.82633 0.00003 0.00000 0.00598 0.00598 1.83232 D66 0.00004 0.00002 0.00000 -0.00010 -0.00010 -0.00006 D67 2.97287 0.00000 0.00000 0.00023 0.00023 2.97309 D68 -2.97354 0.00003 0.00000 0.00040 0.00040 -2.97314 D69 -0.00071 0.00001 0.00000 0.00073 0.00073 0.00002 D70 0.00558 -0.00004 0.00000 -0.00557 -0.00557 0.00000 D71 -1.84995 -0.00002 0.00000 -0.00318 -0.00317 -1.85313 D72 1.79719 -0.00002 0.00000 -0.00503 -0.00503 1.79216 D73 1.85654 -0.00003 0.00000 -0.00341 -0.00342 1.85313 D74 0.00102 -0.00001 0.00000 -0.00102 -0.00102 0.00000 D75 -2.63502 -0.00001 0.00000 -0.00287 -0.00287 -2.63790 D76 -1.78727 -0.00003 0.00000 -0.00477 -0.00477 -1.79204 D77 2.64038 -0.00001 0.00000 -0.00237 -0.00237 2.63801 D78 0.00434 -0.00001 0.00000 -0.00423 -0.00423 0.00012 D79 -1.20708 0.00003 0.00000 0.00168 0.00168 -1.20539 D80 1.93760 0.00003 0.00000 0.00154 0.00154 1.93914 D81 3.12787 0.00000 0.00000 0.00078 0.00078 3.12865 D82 -0.01064 0.00001 0.00000 0.00064 0.00064 -0.01000 D83 0.45516 0.00000 0.00000 0.00179 0.00179 0.45695 D84 -2.68334 0.00000 0.00000 0.00165 0.00165 -2.68170 D85 -0.38439 -0.00002 0.00000 -0.00384 -0.00384 -0.38823 D86 1.20369 -0.00001 0.00000 0.00166 0.00166 1.20536 D87 -1.94091 -0.00001 0.00000 0.00167 0.00167 -1.93924 D88 1.56544 0.00001 0.00000 -0.00443 -0.00443 1.56101 D89 -3.12966 0.00001 0.00000 0.00108 0.00107 -3.12859 D90 0.00892 0.00001 0.00000 0.00108 0.00108 0.01000 D91 -2.04765 0.00001 0.00000 -0.00294 -0.00294 -2.05060 D92 -0.45957 0.00001 0.00000 0.00256 0.00256 -0.45701 D93 2.67901 0.00001 0.00000 0.00256 0.00257 2.68158 D94 -1.61991 -0.00003 0.00000 0.00061 0.00062 -1.61929 D95 -0.01558 -0.00001 0.00000 -0.00068 -0.00068 -0.01626 D96 3.12364 -0.00001 0.00000 -0.00067 -0.00067 3.12297 D97 0.01622 0.00000 0.00000 0.00004 0.00004 0.01626 D98 -3.12294 0.00000 0.00000 -0.00007 -0.00007 -3.12301 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013073 0.001800 NO RMS Displacement 0.002924 0.001200 NO Predicted change in Energy=-1.266845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630444 0.867711 -0.158055 2 6 0 0.378844 0.241365 -0.668479 3 6 0 0.226218 2.939048 -0.447353 4 6 0 1.544795 2.382316 -0.034018 5 1 0 1.837184 0.424926 0.856565 6 1 0 2.501315 0.583504 -0.809381 7 1 0 1.710133 2.675020 1.040803 8 1 0 2.372242 2.864117 -0.622754 9 6 0 -0.855722 0.805760 -0.349688 10 1 0 -1.769882 0.194879 -0.348203 11 6 0 -0.934338 2.195655 -0.235804 12 1 0 -1.911137 2.691874 -0.143590 13 1 0 0.177383 4.035668 -0.547283 14 1 0 0.452217 -0.822990 -0.945457 15 6 0 0.270758 2.461230 -2.564180 16 6 0 0.350150 1.058025 -2.679028 17 6 0 1.740899 0.734120 -3.098123 18 6 0 1.612534 3.002550 -2.912452 19 1 0 -0.625838 3.067723 -2.712526 20 1 0 -0.474174 0.387043 -2.932039 21 8 0 2.346159 -0.295266 -3.350577 22 8 0 2.096326 4.120484 -2.989106 23 8 0 2.476436 1.930834 -3.216058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489747 0.000000 3 C 2.519123 2.711030 0.000000 4 C 1.522087 2.519058 1.489779 0.000000 5 H 1.126167 2.118067 3.258255 2.170255 0.000000 6 H 1.124018 2.154483 3.294802 2.179873 1.800442 7 H 2.170248 3.258321 2.118094 1.126167 2.261197 8 H 2.179873 3.294625 2.154484 1.124015 2.902469 9 C 2.494309 1.394389 2.393961 2.889231 2.975201 10 H 3.471466 2.172961 3.394807 3.983802 3.809896 11 C 2.889219 2.393930 1.394374 2.494326 3.465557 12 H 3.983789 3.394777 2.172937 3.471498 4.493247 13 H 3.506969 3.801579 1.102245 2.206089 4.214639 14 H 2.206058 1.102249 3.801594 3.506913 2.592818 15 C 3.190217 2.921159 2.170541 2.833923 4.278051 16 C 2.833845 2.170269 2.921298 3.190142 3.887480 17 C 2.945174 2.828634 3.765972 3.484788 3.967924 18 C 3.484905 3.765840 2.828890 2.945278 4.571663 19 H 4.056623 3.629851 2.423544 3.515087 5.078313 20 H 3.515031 2.423338 3.630006 4.056584 4.438167 21 O 3.472314 3.369266 4.835665 4.337188 4.298578 22 O 4.337330 4.835558 3.369511 3.472458 5.339803 23 O 3.346240 3.707339 3.707520 3.346218 4.388925 6 7 8 9 10 6 H 0.000000 7 H 2.902343 0.000000 8 H 2.291873 1.800436 0.000000 9 C 3.395646 3.465719 3.838117 0.000000 10 H 4.313564 4.493433 4.935322 1.099485 0.000000 11 C 3.838194 2.975356 3.395592 1.396766 2.171145 12 H 4.935406 3.810074 4.313537 2.171129 2.509343 13 H 4.169747 2.592817 2.489104 3.396859 4.310816 14 H 2.489085 4.214695 4.169579 2.172205 2.516048 15 C 3.403022 3.887597 2.889236 2.985551 3.769763 16 C 2.889336 4.278010 3.402806 2.635069 3.266849 17 C 2.416456 4.571515 3.326098 3.781728 4.492040 18 C 3.326353 3.968000 2.416410 4.181618 5.089119 19 H 4.424070 4.438295 3.660204 3.279074 3.892569 20 H 3.660301 5.078337 4.423886 2.643754 2.896893 21 O 2.693323 5.339603 4.174135 4.524338 5.118231 22 O 4.174380 4.298684 2.693365 5.164156 6.110017 23 O 2.758263 4.388838 2.758097 4.537085 5.410115 11 12 13 14 15 11 C 0.000000 12 H 1.099488 0.000000 13 H 2.172231 2.516081 0.000000 14 H 3.396816 4.310766 4.882687 0.000000 15 C 2.635170 3.266974 2.560360 3.665964 0.000000 16 C 2.985540 3.769791 3.666134 2.560060 1.410134 17 C 4.181608 5.089148 4.455512 2.952839 2.330090 18 C 3.781809 4.492146 2.953137 4.455352 1.488181 19 H 2.643828 2.897014 2.504069 4.407084 1.092577 20 H 3.279101 3.892628 4.407272 2.503775 2.234389 21 O 5.164122 6.110020 5.596342 3.106463 3.538924 22 O 4.524441 5.118364 3.106773 5.596207 2.503275 23 O 4.537116 5.410179 4.103453 4.103247 2.360356 16 17 18 19 20 16 C 0.000000 17 C 1.488199 0.000000 18 C 2.330081 2.279633 0.000000 19 H 2.234403 3.346017 2.248228 0.000000 20 H 1.092584 2.248242 3.345984 2.693925 0.000000 21 O 2.503284 1.220537 3.406721 4.533164 2.931723 22 O 3.538917 3.406710 1.220536 2.931720 4.533134 23 O 2.360358 1.409627 1.409637 3.342180 3.342163 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233963 2.233955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966013 0.761103 1.438873 2 6 0 1.370585 1.355477 0.134118 3 6 0 1.370746 -1.355553 0.134290 4 6 0 0.965988 -0.760984 1.438935 5 1 0 1.693136 1.130682 2.215376 6 1 0 -0.044704 1.146025 1.744982 7 1 0 1.692961 -1.130515 2.215601 8 1 0 -0.044790 -1.145849 1.744905 9 6 0 2.306613 0.698359 -0.663610 10 1 0 2.914974 1.254637 -1.391153 11 6 0 2.306649 -0.698407 -0.663533 12 1 0 2.915063 -1.254706 -1.391019 13 1 0 1.211946 -2.441388 0.030896 14 1 0 1.211755 2.441299 0.030596 15 6 0 -0.292152 -0.705098 -1.099781 16 6 0 -0.292101 0.705036 -1.099765 17 6 0 -1.425110 1.139814 -0.238373 18 6 0 -1.425175 -1.139818 -0.238410 19 1 0 0.066062 -1.347011 -1.908085 20 1 0 0.066076 1.346914 -1.908123 21 8 0 -1.885998 2.218793 0.097926 22 8 0 -1.886116 -2.218766 0.097913 23 8 0 -2.077238 0.000014 0.274105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200785 0.8808154 0.6753874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5564379298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001230 0.000068 -0.000835 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198431569E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9989 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 0.000010244 0.000012615 -0.000000133 2 6 -0.000015676 -0.000008275 0.000004192 3 6 0.000012879 -0.000024275 -0.000003961 4 6 -0.000003804 0.000008188 -0.000002507 5 1 0.000000704 0.000001514 0.000000624 6 1 -0.000002403 -0.000000200 -0.000003329 7 1 -0.000000632 -0.000001133 -0.000000128 8 1 -0.000000733 0.000001107 -0.000003640 9 6 0.000004568 0.000014938 -0.000007324 10 1 -0.000000537 0.000000340 0.000000349 11 6 -0.000005618 -0.000003243 0.000000220 12 1 -0.000001094 0.000000268 -0.000000387 13 1 0.000001029 -0.000002257 -0.000002559 14 1 0.000003234 -0.000001234 -0.000000895 15 6 0.000000508 -0.000021140 0.000007169 16 6 -0.000003062 0.000019983 0.000002939 17 6 -0.000002929 -0.000003432 -0.000000649 18 6 0.000000343 0.000003806 0.000007836 19 1 0.000002045 -0.000001044 0.000001405 20 1 0.000002857 0.000001931 -0.000003167 21 8 -0.000000174 0.000003782 0.000004742 22 8 0.000000445 -0.000001248 0.000001981 23 8 -0.000002192 -0.000000992 -0.000002779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024275 RMS 0.000006546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019703 RMS 0.000003134 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 13 15 16 17 19 20 22 23 24 25 26 27 28 30 31 32 34 35 36 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 --- -0.10546 0.00070 0.00285 0.00584 0.00685 Eigenvalues --- 0.01079 0.01171 0.01487 0.01563 0.01840 Eigenvalues --- 0.01901 0.02057 0.02180 0.02724 0.02910 Eigenvalues --- 0.02951 0.03169 0.03346 0.03422 0.03530 Eigenvalues --- 0.03712 0.03950 0.04109 0.04245 0.04306 Eigenvalues --- 0.04331 0.05091 0.05364 0.06891 0.07253 Eigenvalues --- 0.07796 0.08502 0.09645 0.10218 0.10622 Eigenvalues --- 0.10877 0.11465 0.14298 0.15051 0.22913 Eigenvalues --- 0.26195 0.27207 0.29289 0.30490 0.31569 Eigenvalues --- 0.31683 0.31863 0.32234 0.32256 0.32810 Eigenvalues --- 0.33253 0.34939 0.35303 0.37027 0.37251 Eigenvalues --- 0.37463 0.38978 0.47336 0.50283 0.55799 Eigenvalues --- 0.71402 1.18894 1.19909 Eigenvectors required to have negative eigenvalues: R12 R7 R17 R10 R8 1 0.55313 0.47340 0.21337 -0.20863 0.19916 R5 D91 D75 R19 D92 1 -0.16456 0.15725 -0.15144 -0.14686 0.13108 RFO step: Lambda0=3.700601769D-10 Lambda=-1.81473072D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018651 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00001 0.00000 0.00006 0.00006 2.81527 R2 2.87633 -0.00001 0.00000 -0.00002 -0.00002 2.87631 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63501 0.00000 0.00000 -0.00003 -0.00003 2.63498 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10121 0.00000 0.00000 0.00019 0.00019 4.10140 R8 4.57944 0.00000 0.00000 0.00035 0.00035 4.57980 R9 2.81527 -0.00001 0.00000 -0.00007 -0.00007 2.81521 R10 2.63498 0.00000 0.00000 -0.00001 -0.00001 2.63497 R11 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10173 -0.00001 0.00000 -0.00015 -0.00015 4.10158 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R15 4.56644 0.00000 0.00000 -0.00057 -0.00057 4.56587 R16 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R17 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63948 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.66477 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R20 2.81225 0.00000 0.00000 0.00001 0.00001 2.81227 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R23 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66383 0.00000 0.00000 0.00001 0.00001 2.66384 A1 1.98124 0.00000 0.00000 0.00003 0.00003 1.98127 A2 1.87299 0.00000 0.00000 0.00001 0.00001 1.87299 A3 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92418 A4 1.90515 0.00000 0.00000 0.00000 0.00000 1.90515 A5 1.92029 0.00000 0.00000 -0.00004 -0.00004 1.92025 A6 1.85503 0.00000 0.00000 0.00002 0.00002 1.85504 A7 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A8 2.02212 0.00000 0.00000 -0.00006 -0.00006 2.02205 A9 1.74194 0.00000 0.00000 -0.00008 -0.00008 1.74186 A10 2.20246 0.00000 0.00000 -0.00011 -0.00011 2.20236 A11 2.10277 0.00000 0.00000 0.00006 0.00006 2.10283 A12 1.61860 0.00000 0.00000 -0.00009 -0.00009 1.61851 A13 1.44805 0.00000 0.00000 -0.00012 -0.00012 1.44793 A14 1.70262 0.00000 0.00000 0.00005 0.00005 1.70267 A15 1.41695 0.00000 0.00000 0.00013 0.00013 1.41709 A16 2.08902 0.00001 0.00000 0.00007 0.00007 2.08909 A17 2.02212 0.00000 0.00000 -0.00004 -0.00004 2.02209 A18 1.74178 0.00000 0.00000 0.00008 0.00008 1.74186 A19 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A20 1.61849 0.00000 0.00000 0.00000 0.00000 1.61849 A21 1.70268 0.00000 0.00000 -0.00009 -0.00009 1.70260 A22 1.98129 0.00000 0.00000 -0.00006 -0.00006 1.98123 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92030 0.00000 0.00000 0.00002 0.00002 1.92032 A25 1.87299 0.00000 0.00000 0.00002 0.00002 1.87300 A26 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A28 1.86426 0.00000 0.00000 0.00024 0.00024 1.86450 A29 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A30 2.06150 0.00000 0.00000 0.00003 0.00003 2.06153 A31 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A32 2.06156 0.00000 0.00000 -0.00006 -0.00006 2.06150 A33 2.10778 0.00000 0.00000 0.00004 0.00004 2.10782 A34 2.10127 0.00000 0.00000 0.00001 0.00001 2.10128 A35 1.87511 0.00000 0.00000 0.00006 0.00006 1.87517 A36 1.73824 -0.00001 0.00000 -0.00001 -0.00001 1.73823 A37 1.56417 0.00000 0.00000 0.00000 0.00000 1.56417 A38 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A39 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19876 A40 2.10157 0.00000 0.00000 0.00000 0.00000 2.10157 A41 1.87522 0.00000 0.00000 -0.00008 -0.00008 1.87514 A42 1.73821 0.00000 0.00000 -0.00011 -0.00011 1.73810 A43 1.86725 0.00000 0.00000 0.00003 0.00003 1.86728 A44 2.19875 0.00000 0.00000 0.00004 0.00004 2.19879 A45 2.10156 0.00000 0.00000 -0.00004 -0.00004 2.10152 A46 1.61172 0.00000 0.00000 0.00005 0.00005 1.61177 A47 1.55809 0.00000 0.00000 0.00008 0.00008 1.55816 A48 1.53875 -0.00001 0.00000 -0.00026 -0.00026 1.53849 A49 2.35355 0.00000 0.00000 0.00001 0.00001 2.35357 A50 1.90330 0.00000 0.00000 -0.00002 -0.00002 1.90329 A51 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A52 2.35357 0.00000 0.00000 0.00001 0.00001 2.35358 A53 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A54 2.02630 0.00000 0.00000 0.00000 0.00000 2.02631 A55 1.88351 0.00000 0.00000 0.00001 0.00001 1.88351 D1 -0.57405 0.00000 0.00000 0.00036 0.00036 -0.57368 D2 2.95668 0.00000 0.00000 0.00022 0.00022 2.95690 D3 1.15174 0.00000 0.00000 0.00022 0.00022 1.15196 D4 1.24176 0.00000 0.00000 0.00015 0.00015 1.24191 D5 1.53254 0.00000 0.00000 0.00038 0.00038 1.53293 D6 -1.21992 0.00000 0.00000 0.00024 0.00024 -1.21967 D7 -3.02485 0.00000 0.00000 0.00025 0.00025 -3.02461 D8 -2.93484 0.00000 0.00000 0.00017 0.00017 -2.93466 D9 -2.73749 0.00000 0.00000 0.00040 0.00040 -2.73709 D10 0.79323 0.00000 0.00000 0.00026 0.00026 0.79350 D11 -1.01170 0.00000 0.00000 0.00026 0.00026 -1.01144 D12 -0.92169 0.00000 0.00000 0.00019 0.00019 -0.92150 D13 0.00016 0.00000 0.00000 -0.00039 -0.00039 -0.00023 D14 2.08854 0.00000 0.00000 -0.00040 -0.00040 2.08814 D15 -2.16539 0.00000 0.00000 -0.00037 -0.00037 -2.16576 D16 -2.08821 0.00000 0.00000 -0.00042 -0.00042 -2.08862 D17 0.00018 0.00000 0.00000 -0.00043 -0.00043 -0.00025 D18 2.02943 0.00000 0.00000 -0.00040 -0.00040 2.02903 D19 2.16572 0.00000 0.00000 -0.00041 -0.00041 2.16531 D20 -2.02908 0.00000 0.00000 -0.00043 -0.00043 -2.02950 D21 0.00017 0.00000 0.00000 -0.00040 -0.00040 -0.00023 D22 0.74069 0.00000 0.00000 -0.00028 -0.00028 0.74041 D23 -1.45759 0.00000 0.00000 -0.00028 -0.00028 -1.45787 D24 2.76512 0.00000 0.00000 -0.00027 -0.00027 2.76485 D25 -2.71093 0.00000 0.00000 -0.00011 -0.00011 -2.71104 D26 0.59983 0.00000 0.00000 -0.00012 -0.00012 0.59971 D27 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D28 -2.94907 0.00000 0.00000 0.00000 0.00000 -2.94907 D29 1.77600 0.00000 0.00000 0.00003 0.00003 1.77603 D30 -1.19642 0.00000 0.00000 0.00002 0.00002 -1.19641 D31 1.33964 0.00000 0.00000 0.00008 0.00008 1.33972 D32 -1.63278 0.00000 0.00000 0.00007 0.00007 -1.63271 D33 -1.07161 0.00000 0.00000 0.00017 0.00017 -1.07145 D34 0.87136 0.00000 0.00000 0.00013 0.00013 0.87149 D35 1.03614 0.00000 0.00000 0.00019 0.00019 1.03632 D36 2.97911 0.00000 0.00000 0.00015 0.00015 2.97926 D37 -3.13104 0.00000 0.00000 0.00024 0.00024 -3.13080 D38 -1.18806 0.00000 0.00000 0.00020 0.00020 -1.18786 D39 0.57374 0.00000 0.00000 0.00026 0.00026 0.57401 D40 -1.53286 0.00000 0.00000 0.00028 0.00028 -1.53258 D41 2.73720 0.00000 0.00000 0.00025 0.00025 2.73745 D42 -2.95675 0.00000 0.00000 0.00026 0.00026 -2.95649 D43 1.21983 0.00000 0.00000 0.00028 0.00028 1.22011 D44 -0.79329 0.00000 0.00000 0.00025 0.00025 -0.79304 D45 -1.15182 0.00000 0.00000 0.00019 0.00019 -1.15163 D46 3.02476 0.00000 0.00000 0.00021 0.00021 3.02497 D47 1.01163 0.00000 0.00000 0.00018 0.00018 1.01182 D48 -0.59962 0.00000 0.00000 -0.00001 -0.00001 -0.59964 D49 2.71106 0.00000 0.00000 0.00002 0.00002 2.71108 D50 2.94905 0.00000 0.00000 -0.00001 -0.00001 2.94904 D51 -0.02345 0.00000 0.00000 0.00002 0.00002 -0.02343 D52 1.19638 0.00000 0.00000 0.00009 0.00009 1.19648 D53 -1.77612 0.00000 0.00000 0.00012 0.00012 -1.77600 D54 1.07158 0.00001 0.00000 0.00021 0.00021 1.07178 D55 -0.87139 0.00000 0.00000 0.00019 0.00019 -0.87120 D56 -2.98001 0.00000 0.00000 0.00019 0.00019 -2.97982 D57 -1.03613 0.00000 0.00000 0.00012 0.00012 -1.03601 D58 -2.97909 -0.00001 0.00000 0.00010 0.00010 -2.97899 D59 1.19546 0.00000 0.00000 0.00011 0.00011 1.19557 D60 3.13098 0.00000 0.00000 0.00016 0.00016 3.13115 D61 1.18802 0.00000 0.00000 0.00015 0.00015 1.18817 D62 -0.92061 0.00000 0.00000 0.00015 0.00015 -0.92046 D63 -0.07006 0.00000 0.00000 0.00040 0.00040 -0.06967 D64 -2.42380 0.00000 0.00000 0.00038 0.00038 -2.42342 D65 1.83232 0.00000 0.00000 0.00037 0.00037 1.83269 D66 -0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D67 2.97309 0.00000 0.00000 -0.00011 -0.00011 2.97298 D68 -2.97314 0.00000 0.00000 -0.00010 -0.00010 -2.97324 D69 0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00011 D70 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00020 D71 -1.85313 0.00000 0.00000 -0.00006 -0.00006 -1.85318 D72 1.79216 0.00000 0.00000 -0.00011 -0.00011 1.79205 D73 1.85313 0.00000 0.00000 -0.00018 -0.00018 1.85294 D74 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D75 -2.63790 0.00000 0.00000 -0.00009 -0.00009 -2.63799 D76 -1.79204 0.00000 0.00000 -0.00024 -0.00024 -1.79228 D77 2.63801 0.00000 0.00000 -0.00010 -0.00010 2.63792 D78 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D79 -1.20539 0.00000 0.00000 0.00023 0.00023 -1.20516 D80 1.93914 0.00000 0.00000 0.00022 0.00022 1.93936 D81 3.12865 0.00000 0.00000 0.00017 0.00017 3.12882 D82 -0.01000 0.00000 0.00000 0.00015 0.00015 -0.00985 D83 0.45695 0.00000 0.00000 0.00023 0.00023 0.45718 D84 -2.68170 0.00000 0.00000 0.00021 0.00021 -2.68148 D85 -0.38823 0.00000 0.00000 -0.00022 -0.00022 -0.38845 D86 1.20536 0.00000 0.00000 -0.00006 -0.00006 1.20530 D87 -1.93924 0.00000 0.00000 0.00004 0.00004 -1.93920 D88 1.56101 0.00000 0.00000 -0.00034 -0.00034 1.56067 D89 -3.12859 0.00000 0.00000 -0.00018 -0.00018 -3.12877 D90 0.01000 0.00000 0.00000 -0.00008 -0.00008 0.00992 D91 -2.05060 0.00000 0.00000 -0.00027 -0.00027 -2.05086 D92 -0.45701 0.00000 0.00000 -0.00011 -0.00011 -0.45712 D93 2.68158 0.00000 0.00000 -0.00001 -0.00001 2.68157 D94 -1.61929 0.00000 0.00000 0.00022 0.00022 -1.61908 D95 -0.01626 0.00000 0.00000 0.00018 0.00018 -0.01608 D96 3.12297 0.00000 0.00000 0.00026 0.00026 3.12322 D97 0.01626 0.00000 0.00000 -0.00020 -0.00020 0.01605 D98 -3.12301 0.00000 0.00000 -0.00022 -0.00022 -3.12323 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-8.888641D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,6) 1.124 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1703 -DE/DX = 0.0 ! ! R8 R(2,20) 2.4233 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R13 R(4,7) 1.1262 -DE/DX = 0.0 ! ! R14 R(4,8) 1.124 -DE/DX = 0.0 ! ! R15 R(6,17) 2.4165 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3968 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4882 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R24 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2205 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5167 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3142 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.248 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1569 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0247 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2851 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.692 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8588 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.8058 -DE/DX = 0.0 ! ! A10 A(1,2,20) 126.1919 -DE/DX = 0.0 ! ! A11 A(9,2,14) 120.4797 -DE/DX = 0.0 ! ! A12 A(9,2,16) 92.7388 -DE/DX = 0.0 ! ! A13 A(9,2,20) 82.9672 -DE/DX = 0.0 ! ! A14 A(14,2,16) 97.5532 -DE/DX = 0.0 ! ! A15 A(14,2,20) 81.1854 -DE/DX = 0.0 ! ! A16 A(4,3,11) 119.6921 -DE/DX = 0.0 ! ! A17 A(4,3,13) 115.8592 -DE/DX = 0.0 ! ! A18 A(4,3,15) 99.7967 -DE/DX = 0.0 ! ! A19 A(11,3,13) 120.4838 -DE/DX = 0.0 ! ! A20 A(11,3,15) 92.7327 -DE/DX = 0.0 ! ! A21 A(13,3,15) 97.5567 -DE/DX = 0.0 ! ! A22 A(1,4,3) 113.5193 -DE/DX = 0.0 ! ! A23 A(1,4,7) 109.1564 -DE/DX = 0.0 ! ! A24 A(1,4,8) 110.0248 -DE/DX = 0.0 ! ! A25 A(3,4,7) 107.3142 -DE/DX = 0.0 ! ! A26 A(3,4,8) 110.2459 -DE/DX = 0.0 ! ! A27 A(7,4,8) 106.2848 -DE/DX = 0.0 ! ! A28 A(1,6,17) 106.814 -DE/DX = 0.0 ! ! A29 A(2,9,10) 120.7681 -DE/DX = 0.0 ! ! A30 A(2,9,11) 118.1151 -DE/DX = 0.0 ! ! A31 A(10,9,11) 120.3955 -DE/DX = 0.0 ! ! A32 A(3,11,9) 118.1186 -DE/DX = 0.0 ! ! A33 A(3,11,12) 120.767 -DE/DX = 0.0 ! ! A34 A(9,11,12) 120.3938 -DE/DX = 0.0 ! ! A35 A(3,15,16) 107.436 -DE/DX = 0.0 ! ! A36 A(3,15,18) 99.5938 -DE/DX = 0.0 ! ! A37 A(3,15,19) 89.6206 -DE/DX = 0.0 ! ! A38 A(16,15,18) 106.9859 -DE/DX = 0.0 ! ! A39 A(16,15,19) 125.9811 -DE/DX = 0.0 ! ! A40 A(18,15,19) 120.4112 -DE/DX = 0.0 ! ! A41 A(2,16,15) 107.4419 -DE/DX = 0.0 ! ! A42 A(2,16,17) 99.592 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.9855 -DE/DX = 0.0 ! ! A44 A(15,16,20) 125.979 -DE/DX = 0.0 ! ! A45 A(17,16,20) 120.4104 -DE/DX = 0.0 ! ! A46 A(6,17,16) 92.3449 -DE/DX = 0.0 ! ! A47 A(6,17,21) 89.2717 -DE/DX = 0.0 ! ! A48 A(6,17,23) 88.1638 -DE/DX = 0.0 ! ! A49 A(16,17,21) 134.8486 -DE/DX = 0.0 ! ! A50 A(16,17,23) 109.0512 -DE/DX = 0.0 ! ! A51 A(21,17,23) 116.1 -DE/DX = 0.0 ! ! A52 A(15,18,22) 134.8495 -DE/DX = 0.0 ! ! A53 A(15,18,23) 109.0516 -DE/DX = 0.0 ! ! A54 A(22,18,23) 116.0987 -DE/DX = 0.0 ! ! A55 A(17,23,18) 107.917 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.8904 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.4053 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 65.9899 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) 71.1474 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 87.8083 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -69.896 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) -173.3114 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) -168.1539 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) -156.8467 -DE/DX = 0.0 ! ! D10 D(6,1,2,14) 45.449 -DE/DX = 0.0 ! ! D11 D(6,1,2,16) -57.9664 -DE/DX = 0.0 ! ! D12 D(6,1,2,20) -52.8089 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) 0.009 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 119.6648 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -124.068 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -119.6455 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) 0.0103 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.2775 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 124.0866 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.2576 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) 0.0096 -DE/DX = 0.0 ! ! D22 D(2,1,6,17) 42.4381 -DE/DX = 0.0 ! ! D23 D(4,1,6,17) -83.5138 -DE/DX = 0.0 ! ! D24 D(5,1,6,17) 158.4296 -DE/DX = 0.0 ! ! D25 D(1,2,9,10) -155.3249 -DE/DX = 0.0 ! ! D26 D(1,2,9,11) 34.3678 -DE/DX = 0.0 ! ! D27 D(14,2,9,10) 1.3378 -DE/DX = 0.0 ! ! D28 D(14,2,9,11) -168.9694 -DE/DX = 0.0 ! ! D29 D(16,2,9,10) 101.7573 -DE/DX = 0.0 ! ! D30 D(16,2,9,11) -68.5499 -DE/DX = 0.0 ! ! D31 D(20,2,9,10) 76.7558 -DE/DX = 0.0 ! ! D32 D(20,2,9,11) -93.5515 -DE/DX = 0.0 ! ! D33 D(1,2,16,15) -61.399 -DE/DX = 0.0 ! ! D34 D(1,2,16,17) 49.9252 -DE/DX = 0.0 ! ! D35 D(9,2,16,15) 59.3664 -DE/DX = 0.0 ! ! D36 D(9,2,16,17) 170.6906 -DE/DX = 0.0 ! ! D37 D(14,2,16,15) -179.3951 -DE/DX = 0.0 ! ! D38 D(14,2,16,17) -68.0709 -DE/DX = 0.0 ! ! D39 D(11,3,4,1) 32.8731 -DE/DX = 0.0 ! ! D40 D(11,3,4,7) -87.8266 -DE/DX = 0.0 ! ! D41 D(11,3,4,8) 156.83 -DE/DX = 0.0 ! ! D42 D(13,3,4,1) -169.4092 -DE/DX = 0.0 ! ! D43 D(13,3,4,7) 69.8912 -DE/DX = 0.0 ! ! D44 D(13,3,4,8) -45.4523 -DE/DX = 0.0 ! ! D45 D(15,3,4,1) -65.9946 -DE/DX = 0.0 ! ! D46 D(15,3,4,7) 173.3057 -DE/DX = 0.0 ! ! D47 D(15,3,4,8) 57.9622 -DE/DX = 0.0 ! ! D48 D(4,3,11,9) -34.356 -DE/DX = 0.0 ! ! D49 D(4,3,11,12) 155.3323 -DE/DX = 0.0 ! ! D50 D(13,3,11,9) 168.9681 -DE/DX = 0.0 ! ! D51 D(13,3,11,12) -1.3436 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 68.5476 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -101.7641 -DE/DX = 0.0 ! ! D54 D(4,3,15,16) 61.3968 -DE/DX = 0.0 ! ! D55 D(4,3,15,18) -49.9268 -DE/DX = 0.0 ! ! D56 D(4,3,15,19) -170.7423 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) -59.3659 -DE/DX = 0.0 ! ! D58 D(11,3,15,18) -170.6895 -DE/DX = 0.0 ! ! D59 D(11,3,15,19) 68.4951 -DE/DX = 0.0 ! ! D60 D(13,3,15,16) 179.3921 -DE/DX = 0.0 ! ! D61 D(13,3,15,18) 68.0685 -DE/DX = 0.0 ! ! D62 D(13,3,15,19) -52.747 -DE/DX = 0.0 ! ! D63 D(1,6,17,16) -4.0144 -DE/DX = 0.0 ! ! D64 D(1,6,17,21) -138.8732 -DE/DX = 0.0 ! ! D65 D(1,6,17,23) 104.984 -DE/DX = 0.0 ! ! D66 D(2,9,11,3) -0.0035 -DE/DX = 0.0 ! ! D67 D(2,9,11,12) 170.3458 -DE/DX = 0.0 ! ! D68 D(10,9,11,3) -170.3483 -DE/DX = 0.0 ! ! D69 D(10,9,11,12) 0.001 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) 0.0002 -DE/DX = 0.0 ! ! D71 D(3,15,16,17) -106.1763 -DE/DX = 0.0 ! ! D72 D(3,15,16,20) 102.6834 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 106.1765 -DE/DX = 0.0 ! ! D74 D(18,15,16,17) 0.0 -DE/DX = 0.0 ! ! D75 D(18,15,16,20) -151.1404 -DE/DX = 0.0 ! ! D76 D(19,15,16,2) -102.6766 -DE/DX = 0.0 ! ! D77 D(19,15,16,17) 151.1469 -DE/DX = 0.0 ! ! D78 D(19,15,16,20) 0.0066 -DE/DX = 0.0 ! ! D79 D(3,15,18,22) -69.064 -DE/DX = 0.0 ! ! D80 D(3,15,18,23) 111.1046 -DE/DX = 0.0 ! ! D81 D(16,15,18,22) 179.2584 -DE/DX = 0.0 ! ! D82 D(16,15,18,23) -0.5729 -DE/DX = 0.0 ! ! D83 D(19,15,18,22) 26.1815 -DE/DX = 0.0 ! ! D84 D(19,15,18,23) -153.6498 -DE/DX = 0.0 ! ! D85 D(2,16,17,6) -22.244 -DE/DX = 0.0 ! ! D86 D(2,16,17,21) 69.0619 -DE/DX = 0.0 ! ! D87 D(2,16,17,23) -111.1102 -DE/DX = 0.0 ! ! D88 D(15,16,17,6) 89.4392 -DE/DX = 0.0 ! ! D89 D(15,16,17,21) -179.2549 -DE/DX = 0.0 ! ! D90 D(15,16,17,23) 0.573 -DE/DX = 0.0 ! ! D91 D(20,16,17,6) -117.4906 -DE/DX = 0.0 ! ! D92 D(20,16,17,21) -26.1847 -DE/DX = 0.0 ! ! D93 D(20,16,17,23) 153.6432 -DE/DX = 0.0 ! ! D94 D(6,17,23,18) -92.7787 -DE/DX = 0.0 ! ! D95 D(16,17,23,18) -0.9314 -DE/DX = 0.0 ! ! D96 D(21,17,23,18) 178.9328 -DE/DX = 0.0 ! ! D97 D(15,18,23,17) 0.9313 -DE/DX = 0.0 ! ! D98 D(22,18,23,17) -178.9355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630444 0.867711 -0.158055 2 6 0 0.378844 0.241365 -0.668479 3 6 0 0.226218 2.939048 -0.447353 4 6 0 1.544795 2.382316 -0.034018 5 1 0 1.837184 0.424926 0.856565 6 1 0 2.501315 0.583504 -0.809381 7 1 0 1.710133 2.675020 1.040803 8 1 0 2.372242 2.864117 -0.622754 9 6 0 -0.855722 0.805760 -0.349688 10 1 0 -1.769882 0.194879 -0.348203 11 6 0 -0.934338 2.195655 -0.235804 12 1 0 -1.911137 2.691874 -0.143590 13 1 0 0.177383 4.035668 -0.547283 14 1 0 0.452217 -0.822990 -0.945457 15 6 0 0.270758 2.461230 -2.564180 16 6 0 0.350150 1.058025 -2.679028 17 6 0 1.740899 0.734120 -3.098123 18 6 0 1.612534 3.002550 -2.912452 19 1 0 -0.625838 3.067723 -2.712526 20 1 0 -0.474174 0.387043 -2.932039 21 8 0 2.346159 -0.295266 -3.350577 22 8 0 2.096326 4.120484 -2.989106 23 8 0 2.476436 1.930834 -3.216058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489747 0.000000 3 C 2.519123 2.711030 0.000000 4 C 1.522087 2.519058 1.489779 0.000000 5 H 1.126167 2.118067 3.258255 2.170255 0.000000 6 H 1.124018 2.154483 3.294802 2.179873 1.800442 7 H 2.170248 3.258321 2.118094 1.126167 2.261197 8 H 2.179873 3.294625 2.154484 1.124015 2.902469 9 C 2.494309 1.394389 2.393961 2.889231 2.975201 10 H 3.471466 2.172961 3.394807 3.983802 3.809896 11 C 2.889219 2.393930 1.394374 2.494326 3.465557 12 H 3.983789 3.394777 2.172937 3.471498 4.493247 13 H 3.506969 3.801579 1.102245 2.206089 4.214639 14 H 2.206058 1.102249 3.801594 3.506913 2.592818 15 C 3.190217 2.921159 2.170541 2.833923 4.278051 16 C 2.833845 2.170269 2.921298 3.190142 3.887480 17 C 2.945174 2.828634 3.765972 3.484788 3.967924 18 C 3.484905 3.765840 2.828890 2.945278 4.571663 19 H 4.056623 3.629851 2.423544 3.515087 5.078313 20 H 3.515031 2.423338 3.630006 4.056584 4.438167 21 O 3.472314 3.369266 4.835665 4.337188 4.298578 22 O 4.337330 4.835558 3.369511 3.472458 5.339803 23 O 3.346240 3.707339 3.707520 3.346218 4.388925 6 7 8 9 10 6 H 0.000000 7 H 2.902343 0.000000 8 H 2.291873 1.800436 0.000000 9 C 3.395646 3.465719 3.838117 0.000000 10 H 4.313564 4.493433 4.935322 1.099485 0.000000 11 C 3.838194 2.975356 3.395592 1.396766 2.171145 12 H 4.935406 3.810074 4.313537 2.171129 2.509343 13 H 4.169747 2.592817 2.489104 3.396859 4.310816 14 H 2.489085 4.214695 4.169579 2.172205 2.516048 15 C 3.403022 3.887597 2.889236 2.985551 3.769763 16 C 2.889336 4.278010 3.402806 2.635069 3.266849 17 C 2.416456 4.571515 3.326098 3.781728 4.492040 18 C 3.326353 3.968000 2.416410 4.181618 5.089119 19 H 4.424070 4.438295 3.660204 3.279074 3.892569 20 H 3.660301 5.078337 4.423886 2.643754 2.896893 21 O 2.693323 5.339603 4.174135 4.524338 5.118231 22 O 4.174380 4.298684 2.693365 5.164156 6.110017 23 O 2.758263 4.388838 2.758097 4.537085 5.410115 11 12 13 14 15 11 C 0.000000 12 H 1.099488 0.000000 13 H 2.172231 2.516081 0.000000 14 H 3.396816 4.310766 4.882687 0.000000 15 C 2.635170 3.266974 2.560360 3.665964 0.000000 16 C 2.985540 3.769791 3.666134 2.560060 1.410134 17 C 4.181608 5.089148 4.455512 2.952839 2.330090 18 C 3.781809 4.492146 2.953137 4.455352 1.488181 19 H 2.643828 2.897014 2.504069 4.407084 1.092577 20 H 3.279101 3.892628 4.407272 2.503775 2.234389 21 O 5.164122 6.110020 5.596342 3.106463 3.538924 22 O 4.524441 5.118364 3.106773 5.596207 2.503275 23 O 4.537116 5.410179 4.103453 4.103247 2.360356 16 17 18 19 20 16 C 0.000000 17 C 1.488199 0.000000 18 C 2.330081 2.279633 0.000000 19 H 2.234403 3.346017 2.248228 0.000000 20 H 1.092584 2.248242 3.345984 2.693925 0.000000 21 O 2.503284 1.220537 3.406721 4.533164 2.931723 22 O 3.538917 3.406710 1.220536 2.931720 4.533134 23 O 2.360358 1.409627 1.409637 3.342180 3.342163 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233963 2.233955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966013 0.761103 1.438873 2 6 0 1.370585 1.355477 0.134118 3 6 0 1.370746 -1.355553 0.134290 4 6 0 0.965988 -0.760984 1.438935 5 1 0 1.693136 1.130682 2.215376 6 1 0 -0.044704 1.146025 1.744982 7 1 0 1.692961 -1.130515 2.215601 8 1 0 -0.044790 -1.145849 1.744905 9 6 0 2.306613 0.698359 -0.663610 10 1 0 2.914974 1.254637 -1.391153 11 6 0 2.306649 -0.698407 -0.663533 12 1 0 2.915063 -1.254706 -1.391019 13 1 0 1.211946 -2.441388 0.030896 14 1 0 1.211755 2.441299 0.030596 15 6 0 -0.292152 -0.705098 -1.099781 16 6 0 -0.292101 0.705036 -1.099765 17 6 0 -1.425110 1.139814 -0.238373 18 6 0 -1.425175 -1.139818 -0.238410 19 1 0 0.066062 -1.347011 -1.908085 20 1 0 0.066076 1.346914 -1.908123 21 8 0 -1.885998 2.218793 0.097926 22 8 0 -1.886116 -2.218766 0.097913 23 8 0 -2.077238 0.000014 0.274105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200785 0.8808154 0.6753874 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151504 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080734 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892510 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861880 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205235 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205141 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263256 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264532 Mulliken charges: 1 1 C -0.151504 2 C -0.080734 3 C -0.080691 4 C -0.151514 5 H 0.102896 6 H 0.107494 7 H 0.102898 8 H 0.107490 9 C -0.148950 10 H 0.140078 11 C -0.148987 12 H 0.140072 13 H 0.138120 14 H 0.138108 15 C -0.205235 16 C -0.205141 17 C 0.322697 18 C 0.322703 19 H 0.170626 20 H 0.170618 21 O -0.263256 22 O -0.263258 23 O -0.264532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058886 2 C 0.057374 3 C 0.057430 4 C 0.058874 9 C -0.008872 11 C -0.008915 15 C -0.034609 16 C -0.034523 17 C 0.322697 18 C 0.322703 21 O -0.263256 22 O -0.263258 23 O -0.264532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= 0.0000 Z= -1.7786 Tot= 5.5642 N-N= 4.705564379298D+02 E-N=-8.432645372500D+02 KE=-4.715037540650D+01 1\1\GINC-CX1-29-15-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\29-Jan-2015\0\\ # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\exo optimisation \\0,1\C,1.6304436813,0.8677110254,-0.1580545465\C,0.3788436226,0.24136 50501,-0.6684785606\C,0.2262179182,2.9390482591,-0.4473528782\C,1.5447 948231,2.3823163852,-0.0340176435\H,1.8371836443,0.4249255469,0.856564 7102\H,2.5013148325,0.5835038444,-0.8093807817\H,1.710132506,2.6750203 032,1.0408033914\H,2.3722421146,2.8641165338,-0.6227539223\C,-0.855721 7623,0.8057603823,-0.3496878972\H,-1.7698820821,0.1948786866,-0.348203 2482\C,-0.9343383369,2.1956546052,-0.2358044132\H,-1.9111371283,2.6918 737489,-0.1435900786\H,0.1773825018,4.035667519,-0.5472826829\H,0.4522 174761,-0.822990087,-0.9454569645\C,0.270758168,2.4612304062,-2.564179 7801\C,0.3501496989,1.0580253113,-2.6790279143\C,1.7408986677,0.734120 0532,-3.0981226419\C,1.6125343201,3.0025497625,-2.9124517171\H,-0.6258 384291,3.0677227481,-2.7125263247\H,-0.4741739513,0.3870433973,-2.9320 385704\O,2.346158935,-0.2952661687,-3.3505773725\O,2.0963259537,4.1204 841726,-2.9891061706\O,2.4764358659,1.9308344443,-3.2160580528\\Versio n=ES64L-G09RevD.01\State=1-A\HF=-0.0504198\RMSD=6.280e-09\RMSF=6.546e- 06\Dipole=-1.7999862,-0.2025234,1.2293555\PG=C01 [X(C10H10O3)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 10:23:55 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- exo optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6304436813,0.8677110254,-0.1580545465 C,0,0.3788436226,0.2413650501,-0.6684785606 C,0,0.2262179182,2.9390482591,-0.4473528782 C,0,1.5447948231,2.3823163852,-0.0340176435 H,0,1.8371836443,0.4249255469,0.8565647102 H,0,2.5013148325,0.5835038444,-0.8093807817 H,0,1.710132506,2.6750203032,1.0408033914 H,0,2.3722421146,2.8641165338,-0.6227539223 C,0,-0.8557217623,0.8057603823,-0.3496878972 H,0,-1.7698820821,0.1948786866,-0.3482032482 C,0,-0.9343383369,2.1956546052,-0.2358044132 H,0,-1.9111371283,2.6918737489,-0.1435900786 H,0,0.1773825018,4.035667519,-0.5472826829 H,0,0.4522174761,-0.822990087,-0.9454569645 C,0,0.270758168,2.4612304062,-2.5641797801 C,0,0.3501496989,1.0580253113,-2.6790279143 C,0,1.7408986677,0.7341200532,-3.0981226419 C,0,1.6125343201,3.0025497625,-2.9124517171 H,0,-0.6258384291,3.0677227481,-2.7125263247 H,0,-0.4741739513,0.3870433973,-2.9320385704 O,0,2.346158935,-0.2952661687,-3.3505773725 O,0,2.0963259537,4.1204841726,-2.9891061706 O,0,2.4764358659,1.9308344443,-3.2160580528 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1703 calculate D2E/DX2 analytically ! ! R8 R(2,20) 2.4233 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.1705 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R15 R(6,17) 2.4165 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.3968 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.0995 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R20 R(15,18) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(17,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.5167 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.3142 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.248 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.1569 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.0247 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.2851 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 119.692 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.8588 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 99.8058 calculate D2E/DX2 analytically ! ! A10 A(1,2,20) 126.1919 calculate D2E/DX2 analytically ! ! A11 A(9,2,14) 120.4797 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 92.7388 calculate D2E/DX2 analytically ! ! A13 A(9,2,20) 82.9672 calculate D2E/DX2 analytically ! ! A14 A(14,2,16) 97.5532 calculate D2E/DX2 analytically ! ! A15 A(14,2,20) 81.1854 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 119.6921 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 115.8592 calculate D2E/DX2 analytically ! ! A18 A(4,3,15) 99.7967 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 120.4838 calculate D2E/DX2 analytically ! ! A20 A(11,3,15) 92.7327 calculate D2E/DX2 analytically ! ! A21 A(13,3,15) 97.5567 calculate D2E/DX2 analytically ! ! A22 A(1,4,3) 113.5193 calculate D2E/DX2 analytically ! ! A23 A(1,4,7) 109.1564 calculate D2E/DX2 analytically ! ! A24 A(1,4,8) 110.0248 calculate D2E/DX2 analytically ! ! A25 A(3,4,7) 107.3142 calculate D2E/DX2 analytically ! ! A26 A(3,4,8) 110.2459 calculate D2E/DX2 analytically ! ! A27 A(7,4,8) 106.2848 calculate D2E/DX2 analytically ! ! A28 A(1,6,17) 106.814 calculate D2E/DX2 analytically ! ! A29 A(2,9,10) 120.7681 calculate D2E/DX2 analytically ! ! A30 A(2,9,11) 118.1151 calculate D2E/DX2 analytically ! ! A31 A(10,9,11) 120.3955 calculate D2E/DX2 analytically ! ! A32 A(3,11,9) 118.1186 calculate D2E/DX2 analytically ! ! A33 A(3,11,12) 120.767 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 120.3938 calculate D2E/DX2 analytically ! ! A35 A(3,15,16) 107.436 calculate D2E/DX2 analytically ! ! A36 A(3,15,18) 99.5938 calculate D2E/DX2 analytically ! ! A37 A(3,15,19) 89.6206 calculate D2E/DX2 analytically ! ! A38 A(16,15,18) 106.9859 calculate D2E/DX2 analytically ! ! A39 A(16,15,19) 125.9811 calculate D2E/DX2 analytically ! ! A40 A(18,15,19) 120.4112 calculate D2E/DX2 analytically ! ! A41 A(2,16,15) 107.4419 calculate D2E/DX2 analytically ! ! A42 A(2,16,17) 99.592 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 106.9855 calculate D2E/DX2 analytically ! ! A44 A(15,16,20) 125.979 calculate D2E/DX2 analytically ! ! A45 A(17,16,20) 120.4104 calculate D2E/DX2 analytically ! ! A46 A(6,17,16) 92.3449 calculate D2E/DX2 analytically ! ! A47 A(6,17,21) 89.2717 calculate D2E/DX2 analytically ! ! A48 A(6,17,23) 88.1638 calculate D2E/DX2 analytically ! ! A49 A(16,17,21) 134.8486 calculate D2E/DX2 analytically ! ! A50 A(16,17,23) 109.0512 calculate D2E/DX2 analytically ! ! A51 A(21,17,23) 116.1 calculate D2E/DX2 analytically ! ! A52 A(15,18,22) 134.8495 calculate D2E/DX2 analytically ! ! A53 A(15,18,23) 109.0516 calculate D2E/DX2 analytically ! ! A54 A(22,18,23) 116.0987 calculate D2E/DX2 analytically ! ! A55 A(17,23,18) 107.917 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.8904 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 169.4053 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 65.9899 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,20) 71.1474 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) 87.8083 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -69.896 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,16) -173.3114 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,20) -168.1539 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,9) -156.8467 calculate D2E/DX2 analytically ! ! D10 D(6,1,2,14) 45.449 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,16) -57.9664 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,20) -52.8089 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,3) 0.009 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,7) 119.6648 calculate D2E/DX2 analytically ! ! D15 D(2,1,4,8) -124.068 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,3) -119.6455 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,7) 0.0103 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,8) 116.2775 calculate D2E/DX2 analytically ! ! D19 D(6,1,4,3) 124.0866 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,7) -116.2576 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,8) 0.0096 calculate D2E/DX2 analytically ! ! D22 D(2,1,6,17) 42.4381 calculate D2E/DX2 analytically ! ! D23 D(4,1,6,17) -83.5138 calculate D2E/DX2 analytically ! ! D24 D(5,1,6,17) 158.4296 calculate D2E/DX2 analytically ! ! D25 D(1,2,9,10) -155.3249 calculate D2E/DX2 analytically ! ! D26 D(1,2,9,11) 34.3678 calculate D2E/DX2 analytically ! ! D27 D(14,2,9,10) 1.3378 calculate D2E/DX2 analytically ! ! D28 D(14,2,9,11) -168.9694 calculate D2E/DX2 analytically ! ! D29 D(16,2,9,10) 101.7573 calculate D2E/DX2 analytically ! ! D30 D(16,2,9,11) -68.5499 calculate D2E/DX2 analytically ! ! D31 D(20,2,9,10) 76.7558 calculate D2E/DX2 analytically ! ! D32 D(20,2,9,11) -93.5515 calculate D2E/DX2 analytically ! ! D33 D(1,2,16,15) -61.399 calculate D2E/DX2 analytically ! ! D34 D(1,2,16,17) 49.9252 calculate D2E/DX2 analytically ! ! D35 D(9,2,16,15) 59.3664 calculate D2E/DX2 analytically ! ! D36 D(9,2,16,17) 170.6906 calculate D2E/DX2 analytically ! ! D37 D(14,2,16,15) -179.3951 calculate D2E/DX2 analytically ! ! D38 D(14,2,16,17) -68.0709 calculate D2E/DX2 analytically ! ! D39 D(11,3,4,1) 32.8731 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,7) -87.8266 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,8) 156.83 calculate D2E/DX2 analytically ! ! D42 D(13,3,4,1) -169.4092 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,7) 69.8912 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,8) -45.4523 calculate D2E/DX2 analytically ! ! D45 D(15,3,4,1) -65.9946 calculate D2E/DX2 analytically ! ! D46 D(15,3,4,7) 173.3057 calculate D2E/DX2 analytically ! ! D47 D(15,3,4,8) 57.9622 calculate D2E/DX2 analytically ! ! D48 D(4,3,11,9) -34.356 calculate D2E/DX2 analytically ! ! D49 D(4,3,11,12) 155.3323 calculate D2E/DX2 analytically ! ! D50 D(13,3,11,9) 168.9681 calculate D2E/DX2 analytically ! ! D51 D(13,3,11,12) -1.3436 calculate D2E/DX2 analytically ! ! D52 D(15,3,11,9) 68.5476 calculate D2E/DX2 analytically ! ! D53 D(15,3,11,12) -101.7641 calculate D2E/DX2 analytically ! ! D54 D(4,3,15,16) 61.3968 calculate D2E/DX2 analytically ! ! D55 D(4,3,15,18) -49.9268 calculate D2E/DX2 analytically ! ! D56 D(4,3,15,19) -170.7423 calculate D2E/DX2 analytically ! ! D57 D(11,3,15,16) -59.3659 calculate D2E/DX2 analytically ! ! D58 D(11,3,15,18) -170.6895 calculate D2E/DX2 analytically ! ! D59 D(11,3,15,19) 68.4951 calculate D2E/DX2 analytically ! ! D60 D(13,3,15,16) 179.3921 calculate D2E/DX2 analytically ! ! D61 D(13,3,15,18) 68.0685 calculate D2E/DX2 analytically ! ! D62 D(13,3,15,19) -52.747 calculate D2E/DX2 analytically ! ! D63 D(1,6,17,16) -4.0144 calculate D2E/DX2 analytically ! ! D64 D(1,6,17,21) -138.8732 calculate D2E/DX2 analytically ! ! D65 D(1,6,17,23) 104.984 calculate D2E/DX2 analytically ! ! D66 D(2,9,11,3) -0.0035 calculate D2E/DX2 analytically ! ! D67 D(2,9,11,12) 170.3458 calculate D2E/DX2 analytically ! ! D68 D(10,9,11,3) -170.3483 calculate D2E/DX2 analytically ! ! D69 D(10,9,11,12) 0.001 calculate D2E/DX2 analytically ! ! D70 D(3,15,16,2) 0.0002 calculate D2E/DX2 analytically ! ! D71 D(3,15,16,17) -106.1763 calculate D2E/DX2 analytically ! ! D72 D(3,15,16,20) 102.6834 calculate D2E/DX2 analytically ! ! D73 D(18,15,16,2) 106.1765 calculate D2E/DX2 analytically ! ! D74 D(18,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D75 D(18,15,16,20) -151.1404 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,2) -102.6766 calculate D2E/DX2 analytically ! ! D77 D(19,15,16,17) 151.1469 calculate D2E/DX2 analytically ! ! D78 D(19,15,16,20) 0.0066 calculate D2E/DX2 analytically ! ! D79 D(3,15,18,22) -69.064 calculate D2E/DX2 analytically ! ! D80 D(3,15,18,23) 111.1046 calculate D2E/DX2 analytically ! ! D81 D(16,15,18,22) 179.2584 calculate D2E/DX2 analytically ! ! D82 D(16,15,18,23) -0.5729 calculate D2E/DX2 analytically ! ! D83 D(19,15,18,22) 26.1815 calculate D2E/DX2 analytically ! ! D84 D(19,15,18,23) -153.6498 calculate D2E/DX2 analytically ! ! D85 D(2,16,17,6) -22.244 calculate D2E/DX2 analytically ! ! D86 D(2,16,17,21) 69.0619 calculate D2E/DX2 analytically ! ! D87 D(2,16,17,23) -111.1102 calculate D2E/DX2 analytically ! ! D88 D(15,16,17,6) 89.4392 calculate D2E/DX2 analytically ! ! D89 D(15,16,17,21) -179.2549 calculate D2E/DX2 analytically ! ! D90 D(15,16,17,23) 0.573 calculate D2E/DX2 analytically ! ! D91 D(20,16,17,6) -117.4906 calculate D2E/DX2 analytically ! ! D92 D(20,16,17,21) -26.1847 calculate D2E/DX2 analytically ! ! D93 D(20,16,17,23) 153.6432 calculate D2E/DX2 analytically ! ! D94 D(6,17,23,18) -92.7787 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,18) -0.9314 calculate D2E/DX2 analytically ! ! D96 D(21,17,23,18) 178.9328 calculate D2E/DX2 analytically ! ! D97 D(15,18,23,17) 0.9313 calculate D2E/DX2 analytically ! ! D98 D(22,18,23,17) -178.9355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630444 0.867711 -0.158055 2 6 0 0.378844 0.241365 -0.668479 3 6 0 0.226218 2.939048 -0.447353 4 6 0 1.544795 2.382316 -0.034018 5 1 0 1.837184 0.424926 0.856565 6 1 0 2.501315 0.583504 -0.809381 7 1 0 1.710133 2.675020 1.040803 8 1 0 2.372242 2.864117 -0.622754 9 6 0 -0.855722 0.805760 -0.349688 10 1 0 -1.769882 0.194879 -0.348203 11 6 0 -0.934338 2.195655 -0.235804 12 1 0 -1.911137 2.691874 -0.143590 13 1 0 0.177383 4.035668 -0.547283 14 1 0 0.452217 -0.822990 -0.945457 15 6 0 0.270758 2.461230 -2.564180 16 6 0 0.350150 1.058025 -2.679028 17 6 0 1.740899 0.734120 -3.098123 18 6 0 1.612534 3.002550 -2.912452 19 1 0 -0.625838 3.067723 -2.712526 20 1 0 -0.474174 0.387043 -2.932039 21 8 0 2.346159 -0.295266 -3.350577 22 8 0 2.096326 4.120484 -2.989106 23 8 0 2.476436 1.930834 -3.216058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489747 0.000000 3 C 2.519123 2.711030 0.000000 4 C 1.522087 2.519058 1.489779 0.000000 5 H 1.126167 2.118067 3.258255 2.170255 0.000000 6 H 1.124018 2.154483 3.294802 2.179873 1.800442 7 H 2.170248 3.258321 2.118094 1.126167 2.261197 8 H 2.179873 3.294625 2.154484 1.124015 2.902469 9 C 2.494309 1.394389 2.393961 2.889231 2.975201 10 H 3.471466 2.172961 3.394807 3.983802 3.809896 11 C 2.889219 2.393930 1.394374 2.494326 3.465557 12 H 3.983789 3.394777 2.172937 3.471498 4.493247 13 H 3.506969 3.801579 1.102245 2.206089 4.214639 14 H 2.206058 1.102249 3.801594 3.506913 2.592818 15 C 3.190217 2.921159 2.170541 2.833923 4.278051 16 C 2.833845 2.170269 2.921298 3.190142 3.887480 17 C 2.945174 2.828634 3.765972 3.484788 3.967924 18 C 3.484905 3.765840 2.828890 2.945278 4.571663 19 H 4.056623 3.629851 2.423544 3.515087 5.078313 20 H 3.515031 2.423338 3.630006 4.056584 4.438167 21 O 3.472314 3.369266 4.835665 4.337188 4.298578 22 O 4.337330 4.835558 3.369511 3.472458 5.339803 23 O 3.346240 3.707339 3.707520 3.346218 4.388925 6 7 8 9 10 6 H 0.000000 7 H 2.902343 0.000000 8 H 2.291873 1.800436 0.000000 9 C 3.395646 3.465719 3.838117 0.000000 10 H 4.313564 4.493433 4.935322 1.099485 0.000000 11 C 3.838194 2.975356 3.395592 1.396766 2.171145 12 H 4.935406 3.810074 4.313537 2.171129 2.509343 13 H 4.169747 2.592817 2.489104 3.396859 4.310816 14 H 2.489085 4.214695 4.169579 2.172205 2.516048 15 C 3.403022 3.887597 2.889236 2.985551 3.769763 16 C 2.889336 4.278010 3.402806 2.635069 3.266849 17 C 2.416456 4.571515 3.326098 3.781728 4.492040 18 C 3.326353 3.968000 2.416410 4.181618 5.089119 19 H 4.424070 4.438295 3.660204 3.279074 3.892569 20 H 3.660301 5.078337 4.423886 2.643754 2.896893 21 O 2.693323 5.339603 4.174135 4.524338 5.118231 22 O 4.174380 4.298684 2.693365 5.164156 6.110017 23 O 2.758263 4.388838 2.758097 4.537085 5.410115 11 12 13 14 15 11 C 0.000000 12 H 1.099488 0.000000 13 H 2.172231 2.516081 0.000000 14 H 3.396816 4.310766 4.882687 0.000000 15 C 2.635170 3.266974 2.560360 3.665964 0.000000 16 C 2.985540 3.769791 3.666134 2.560060 1.410134 17 C 4.181608 5.089148 4.455512 2.952839 2.330090 18 C 3.781809 4.492146 2.953137 4.455352 1.488181 19 H 2.643828 2.897014 2.504069 4.407084 1.092577 20 H 3.279101 3.892628 4.407272 2.503775 2.234389 21 O 5.164122 6.110020 5.596342 3.106463 3.538924 22 O 4.524441 5.118364 3.106773 5.596207 2.503275 23 O 4.537116 5.410179 4.103453 4.103247 2.360356 16 17 18 19 20 16 C 0.000000 17 C 1.488199 0.000000 18 C 2.330081 2.279633 0.000000 19 H 2.234403 3.346017 2.248228 0.000000 20 H 1.092584 2.248242 3.345984 2.693925 0.000000 21 O 2.503284 1.220537 3.406721 4.533164 2.931723 22 O 3.538917 3.406710 1.220536 2.931720 4.533134 23 O 2.360358 1.409627 1.409637 3.342180 3.342163 21 22 23 21 O 0.000000 22 O 4.437559 0.000000 23 O 2.233963 2.233955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966013 0.761103 1.438873 2 6 0 1.370585 1.355477 0.134118 3 6 0 1.370746 -1.355553 0.134290 4 6 0 0.965988 -0.760984 1.438935 5 1 0 1.693136 1.130682 2.215376 6 1 0 -0.044704 1.146025 1.744982 7 1 0 1.692961 -1.130515 2.215601 8 1 0 -0.044790 -1.145849 1.744905 9 6 0 2.306613 0.698359 -0.663610 10 1 0 2.914974 1.254637 -1.391153 11 6 0 2.306649 -0.698407 -0.663533 12 1 0 2.915063 -1.254706 -1.391019 13 1 0 1.211946 -2.441388 0.030896 14 1 0 1.211755 2.441299 0.030596 15 6 0 -0.292152 -0.705098 -1.099781 16 6 0 -0.292101 0.705036 -1.099765 17 6 0 -1.425110 1.139814 -0.238373 18 6 0 -1.425175 -1.139818 -0.238410 19 1 0 0.066062 -1.347011 -1.908085 20 1 0 0.066076 1.346914 -1.908123 21 8 0 -1.885998 2.218793 0.097926 22 8 0 -1.886116 -2.218766 0.097913 23 8 0 -2.077238 0.000014 0.274105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200785 0.8808154 0.6753874 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5564379298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198431536E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.73D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81028 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151504 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080734 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080691 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897104 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897102 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892510 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.148950 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861880 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861892 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205235 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205141 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829374 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263256 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264532 Mulliken charges: 1 1 C -0.151504 2 C -0.080734 3 C -0.080691 4 C -0.151514 5 H 0.102896 6 H 0.107494 7 H 0.102898 8 H 0.107490 9 C -0.148950 10 H 0.140078 11 C -0.148987 12 H 0.140072 13 H 0.138120 14 H 0.138108 15 C -0.205235 16 C -0.205141 17 C 0.322697 18 C 0.322703 19 H 0.170626 20 H 0.170618 21 O -0.263256 22 O -0.263258 23 O -0.264532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058886 2 C 0.057374 3 C 0.057430 4 C 0.058874 9 C -0.008872 11 C -0.008915 15 C -0.034609 16 C -0.034523 17 C 0.322697 18 C 0.322703 21 O -0.263256 22 O -0.263258 23 O -0.264532 APT charges: 1 1 C -0.063145 2 C -0.119573 3 C -0.119301 4 C -0.063191 5 H 0.058133 6 H 0.057110 7 H 0.058142 8 H 0.057106 9 C -0.156999 10 H 0.140659 11 C -0.157172 12 H 0.140646 13 H 0.098358 14 H 0.098368 15 C -0.136238 16 C -0.135906 17 C 1.154952 18 C 1.155081 19 H 0.094458 20 H 0.094430 21 O -0.718153 22 O -0.718179 23 O -0.819605 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052098 2 C -0.021205 3 C -0.020943 4 C 0.052057 9 C -0.016340 11 C -0.016526 15 C -0.041780 16 C -0.041476 17 C 1.154952 18 C 1.155081 21 O -0.718153 22 O -0.718179 23 O -0.819605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2723 Y= 0.0000 Z= -1.7786 Tot= 5.5642 N-N= 4.705564379298D+02 E-N=-8.432645372654D+02 KE=-4.715037540698D+01 Exact polarizability: 112.814 0.003 122.739 -7.069 -0.002 70.264 Approx polarizability: 87.617 0.004 117.868 -8.108 -0.002 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2373 -1.0719 -0.3784 -0.0047 1.0143 1.3648 Low frequencies --- 2.6644 60.8738 123.8666 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3358653 16.5268093 8.9847267 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2373 60.8738 123.8666 Red. masses -- 7.0432 4.4898 7.1636 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.9061 0.5529 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 5 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 6 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 7 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 10 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 11 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 12 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 13 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 14 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 15 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 17 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 18 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.1912 167.4963 218.9040 Red. masses -- 8.3647 14.3974 4.4303 Frc consts -- 0.0955 0.2380 0.1251 IR Inten -- 4.1524 0.3657 0.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 5 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 6 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 7 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 8 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 9 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 10 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 11 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 12 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 13 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 14 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 15 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7256 257.7695 359.4198 Red. masses -- 3.8325 1.9114 3.0031 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3456 0.1321 2.8102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 2 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 5 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 6 1 -0.15 0.01 -0.27 0.27 0.11 0.28 0.20 0.00 0.24 7 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 0.33 -0.01 -0.12 8 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 9 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 10 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 11 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 12 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 13 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.06 18 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.06 19 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 21 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6297 446.5994 500.8184 Red. masses -- 11.0324 7.0447 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5835 0.0296 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 2 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 5 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 6 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 7 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 9 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 10 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 11 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 12 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 13 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 14 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 15 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 16 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 17 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 18 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 19 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 20 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 21 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 554.9312 581.9211 601.5123 Red. masses -- 6.2302 5.5741 5.5631 Frc consts -- 1.1304 1.1121 1.1859 IR Inten -- 17.4602 0.4707 1.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 2 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 4 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 5 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 6 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 7 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 8 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 9 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 10 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 11 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 12 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 13 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 14 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 15 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 16 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 17 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 18 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 19 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 20 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 21 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 22 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 23 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.2410 698.0986 734.5489 Red. masses -- 6.7831 12.1767 6.0661 Frc consts -- 1.8168 3.4963 1.9284 IR Inten -- 9.2631 0.8762 4.8191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 6 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 7 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 8 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 10 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 11 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 13 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 14 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 15 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 16 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 17 6 0.27 -0.03 0.33 0.05 0.39 0.05 0.09 0.06 0.30 18 6 0.27 0.03 0.33 0.05 -0.39 0.05 -0.09 0.06 -0.30 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 21 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 22 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 23 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5487 802.3369 819.7538 Red. masses -- 5.8258 1.1455 1.2141 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5737 72.0897 0.3796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 6 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 7 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 9 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 10 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 11 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 12 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 13 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 14 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 17 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 1 0.24 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.5771 891.9319 971.0858 Red. masses -- 1.5091 1.1532 1.4853 Frc consts -- 0.6847 0.5405 0.8252 IR Inten -- 1.2845 13.6369 1.0181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 2 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 6 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 7 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 8 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 9 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 10 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 11 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 12 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 13 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 14 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 17 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7600 984.8494 996.8607 Red. masses -- 1.3221 1.4602 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7329 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 2 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 3 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 5 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 6 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 7 1 0.03 0.15 0.06 -0.03 0.00 0.04 0.08 -0.14 -0.13 8 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 6 -0.02 0.01 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 10 1 0.20 0.00 0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 11 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 12 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 13 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 14 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 15 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 16 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 17 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 19 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 20 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 21 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1287 1063.8452 1069.0004 Red. masses -- 1.6383 2.0731 2.1181 Frc consts -- 1.0828 1.3824 1.4261 IR Inten -- 0.0572 1.9135 19.0329 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 2 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 3 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 4 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 5 1 -0.21 0.04 0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 6 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.13 7 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 8 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 9 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 10 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 11 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 12 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 13 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 14 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 15 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 16 6 0.00 0.00 -0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 17 6 0.00 0.00 0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 18 6 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 19 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 20 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1095.9806 1099.5833 1101.8503 Red. masses -- 1.1735 5.1371 1.6994 Frc consts -- 0.8305 3.6596 1.2156 IR Inten -- 3.2083 2.8617 9.3816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 2 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 1 0.01 0.11 -0.05 0.00 -0.10 0.04 -0.12 -0.17 0.27 6 1 -0.02 -0.03 0.03 0.01 0.00 0.00 -0.07 -0.26 0.12 7 1 0.01 -0.11 -0.04 0.00 0.10 0.04 0.12 -0.17 -0.27 8 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 10 1 -0.01 0.00 -0.01 0.02 0.03 0.02 0.15 -0.36 -0.20 11 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 12 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 13 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 14 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 15 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 0.03 -0.02 0.01 16 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 17 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 18 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 19 1 0.32 0.56 -0.22 0.36 0.22 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 0.11 0.09 0.14 21 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 23 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.6132 1167.5007 1182.3579 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3470 3.2288 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 2 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 5 1 0.09 0.38 -0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 6 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 7 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 8 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 9 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 10 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 11 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 12 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 13 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 14 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 15 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 20 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.6981 1203.0866 1208.2682 Red. masses -- 1.4763 1.5012 2.0296 Frc consts -- 1.2498 1.2802 1.7458 IR Inten -- 91.8594 0.8587 162.8902 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 5 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 6 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 7 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 8 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 9 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 10 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 11 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 12 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 13 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 14 1 0.31 -0.01 -0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 15 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 16 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 17 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 18 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 19 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 20 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 21 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7504 1303.9985 1335.8872 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2027 0.0543 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 5 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 6 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 7 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 8 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 9 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 10 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 11 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 12 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 13 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 14 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 15 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5466 1401.5185 1409.4102 Red. masses -- 8.1488 1.1166 3.5015 Frc consts -- 9.2969 1.2922 4.0980 IR Inten -- 220.4295 5.3802 1.5336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 2 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 3 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 4 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 5 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.07 -0.19 0.19 6 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 7 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 8 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 9 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 10 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 11 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 12 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 13 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 14 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 20 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1735 1442.3964 1470.6749 Red. masses -- 1.1213 2.2880 6.0525 Frc consts -- 1.3231 2.8046 7.7130 IR Inten -- 3.2297 2.8777 95.6386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 2 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 3 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 5 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 6 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 7 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 8 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 9 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 10 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 11 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 12 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 13 1 0.00 0.01 -0.01 0.05 0.07 -0.03 0.13 0.01 0.11 14 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 18 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1125 1665.6569 1691.7441 Red. masses -- 4.5783 9.5866 8.3908 Frc consts -- 6.4315 15.6707 14.1489 IR Inten -- 1.9102 14.3453 17.1343 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 5 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 6 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 7 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 8 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 9 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 10 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 11 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 12 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 13 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 14 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 15 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 16 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 19 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 20 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6413 2176.0192 2980.7307 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1405 35.9076 5.6898 IR Inten -- 632.3575 202.3711 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 5 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 6 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 7 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 14 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 15 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 17 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 18 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4046 3071.9466 3073.1829 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0955 11.7099 4.7060 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 5 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.30 6 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 0.49 -0.17 -0.13 7 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 8 1 0.38 0.16 -0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2176 3166.3849 3186.6656 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6895 4.6778 32.5342 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 10 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 12 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 13 1 0.10 0.68 0.07 0.10 0.68 0.07 -0.02 -0.11 -0.01 14 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 0.02 -0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8656 3224.4806 3230.5758 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2401 46.3262 82.8234 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.38 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 11 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 13 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 14 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.24 -0.42 -0.52 20 1 0.01 0.02 -0.02 0.24 0.42 -0.52 0.23 0.41 -0.52 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.200932048.943672672.15696 X 1.00000 0.00000 -0.00254 Y 0.00000 1.00000 0.00000 Z 0.00254 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88082 0.67539 1 imaginary frequencies ignored. Zero-point vibrational energy 486504.2 (Joules/Mol) 116.27729 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.22 200.26 240.99 314.95 (Kelvin) 337.72 370.87 517.12 562.03 642.56 720.57 798.42 837.25 865.44 970.08 1004.41 1056.85 1110.09 1154.38 1179.44 1262.64 1283.29 1397.17 1405.34 1416.98 1434.26 1523.85 1530.63 1538.05 1576.87 1582.05 1585.31 1669.86 1679.77 1701.15 1724.66 1730.97 1738.43 1788.04 1876.16 1922.04 2002.12 2016.47 2027.82 2036.12 2075.28 2115.97 2221.63 2396.51 2434.04 3019.47 3130.80 4288.60 4321.22 4419.84 4421.62 4554.04 4555.72 4584.90 4599.57 4639.30 4648.07 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165283D-68 -68.781771 -158.375881 Total V=0 0.281822D+17 16.449975 37.877467 Vib (Bot) 0.173723D-82 -82.760143 -190.562271 Vib (Bot) 1 0.339196D+01 0.530451 1.221409 Vib (Bot) 2 0.164832D+01 0.217041 0.499756 Vib (Bot) 3 0.146116D+01 0.164697 0.379228 Vib (Bot) 4 0.120414D+01 0.080678 0.185768 Vib (Bot) 5 0.904024D+00 -0.043820 -0.100900 Vib (Bot) 6 0.837351D+00 -0.077093 -0.177512 Vib (Bot) 7 0.754333D+00 -0.122437 -0.281921 Vib (Bot) 8 0.510160D+00 -0.292294 -0.673032 Vib (Bot) 9 0.459387D+00 -0.337821 -0.777863 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954402 Vib (Bot) 11 0.327931D+00 -0.484218 -1.114953 Vib (Bot) 12 0.281456D+00 -0.550589 -1.267779 Vib (Bot) 13 0.261356D+00 -0.582767 -1.341870 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394914 Vib (V=0) 0.296212D+03 2.471603 5.691076 Vib (V=0) 1 0.392862D+01 0.594240 1.368288 Vib (V=0) 2 0.222249D+01 0.346839 0.798626 Vib (V=0) 3 0.204434D+01 0.310552 0.715073 Vib (V=0) 4 0.180383D+01 0.256194 0.589910 Vib (V=0) 5 0.153308D+01 0.185565 0.427280 Vib (V=0) 6 0.147527D+01 0.168872 0.388843 Vib (V=0) 7 0.140500D+01 0.147675 0.340035 Vib (V=0) 8 0.121433D+01 0.084336 0.194190 Vib (V=0) 9 0.117900D+01 0.071513 0.164664 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109795D+01 0.040581 0.093440 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101872D+07 6.008056 13.834060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010244 0.000012615 -0.000000132 2 6 -0.000015672 -0.000008274 0.000004187 3 6 0.000012882 -0.000024274 -0.000003967 4 6 -0.000003803 0.000008189 -0.000002507 5 1 0.000000704 0.000001515 0.000000625 6 1 -0.000002403 -0.000000200 -0.000003329 7 1 -0.000000631 -0.000001133 -0.000000128 8 1 -0.000000733 0.000001106 -0.000003640 9 6 0.000004564 0.000014945 -0.000007323 10 1 -0.000000537 0.000000340 0.000000350 11 6 -0.000005622 -0.000003250 0.000000220 12 1 -0.000001094 0.000000268 -0.000000387 13 1 0.000001029 -0.000002257 -0.000002558 14 1 0.000003234 -0.000001235 -0.000000895 15 6 0.000000507 -0.000021134 0.000007175 16 6 -0.000003061 0.000019977 0.000002945 17 6 -0.000002929 -0.000003432 -0.000000650 18 6 0.000000342 0.000003807 0.000007835 19 1 0.000002045 -0.000001044 0.000001404 20 1 0.000002857 0.000001931 -0.000003168 21 8 -0.000000175 0.000003781 0.000004742 22 8 0.000000446 -0.000001248 0.000001980 23 8 -0.000002192 -0.000000991 -0.000002780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024274 RMS 0.000006545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019700 RMS 0.000003134 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06118 0.00142 0.00322 0.00688 0.00728 Eigenvalues --- 0.00953 0.01060 0.01144 0.01404 0.01564 Eigenvalues --- 0.01777 0.01936 0.01989 0.02221 0.02356 Eigenvalues --- 0.02796 0.02893 0.03053 0.03278 0.03507 Eigenvalues --- 0.03649 0.03771 0.04083 0.04865 0.04987 Eigenvalues --- 0.05242 0.05681 0.05855 0.06494 0.07844 Eigenvalues --- 0.08388 0.08546 0.09795 0.11005 0.11027 Eigenvalues --- 0.11773 0.12518 0.15220 0.16156 0.22222 Eigenvalues --- 0.27392 0.29251 0.29681 0.31069 0.31496 Eigenvalues --- 0.32346 0.33649 0.34359 0.35173 0.35525 Eigenvalues --- 0.36342 0.37042 0.37322 0.37515 0.38915 Eigenvalues --- 0.39504 0.40688 0.49753 0.53244 0.59267 Eigenvalues --- 0.67201 1.17332 1.18310 Eigenvectors required to have negative eigenvalues: R12 R7 R8 D75 D91 1 0.56741 0.45776 0.19557 -0.16466 0.16060 R19 D77 D92 D93 R10 1 -0.14266 0.14201 0.14002 0.13489 -0.12541 Angle between quadratic step and forces= 69.56 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00001 0.00000 0.00003 0.00003 2.81524 R2 2.87633 -0.00001 0.00000 -0.00001 -0.00001 2.87632 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10121 0.00000 0.00000 0.00024 0.00024 4.10145 R8 4.57944 0.00000 0.00000 0.00024 0.00024 4.57969 R9 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R10 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R11 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R12 4.10173 -0.00001 0.00000 -0.00028 -0.00028 4.10145 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R15 4.56644 0.00000 0.00000 -0.00041 -0.00041 4.56603 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R18 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R19 2.66477 -0.00002 0.00000 -0.00004 -0.00004 2.66472 R20 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R21 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R22 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R23 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R26 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R27 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 A1 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A2 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A3 1.92419 0.00000 0.00000 -0.00003 -0.00003 1.92416 A4 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A5 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A6 1.85503 0.00000 0.00000 0.00001 0.00001 1.85503 A7 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A8 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A9 1.74194 0.00000 0.00000 -0.00010 -0.00010 1.74184 A10 2.20246 0.00000 0.00000 -0.00013 -0.00013 2.20233 A11 2.10277 0.00000 0.00000 0.00004 0.00004 2.10281 A12 1.61860 0.00000 0.00000 -0.00007 -0.00007 1.61852 A13 1.44805 0.00000 0.00000 -0.00005 -0.00005 1.44800 A14 1.70262 0.00000 0.00000 0.00001 0.00001 1.70263 A15 1.41695 0.00000 0.00000 0.00003 0.00003 1.41699 A16 2.08902 0.00001 0.00000 0.00005 0.00005 2.08907 A17 2.02212 0.00000 0.00000 -0.00003 -0.00003 2.02209 A18 1.74178 0.00000 0.00000 0.00005 0.00005 1.74184 A19 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A20 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A21 1.70268 0.00000 0.00000 -0.00005 -0.00005 1.70263 A22 1.98129 0.00000 0.00000 -0.00003 -0.00003 1.98125 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A25 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A26 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A27 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A28 1.86426 0.00000 0.00000 0.00012 0.00012 1.86438 A29 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A30 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A31 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A32 2.06156 0.00000 0.00000 -0.00004 -0.00004 2.06152 A33 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A34 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A35 1.87511 0.00000 0.00000 0.00005 0.00005 1.87516 A36 1.73824 -0.00001 0.00000 -0.00008 -0.00008 1.73816 A37 1.56417 0.00000 0.00000 0.00005 0.00005 1.56423 A38 1.86726 0.00000 0.00000 0.00001 0.00001 1.86726 A39 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A40 2.10157 0.00000 0.00000 -0.00002 -0.00002 2.10155 A41 1.87522 0.00000 0.00000 -0.00005 -0.00005 1.87516 A42 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A43 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A44 2.19875 0.00000 0.00000 0.00003 0.00003 2.19878 A45 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A46 1.61172 0.00000 0.00000 0.00006 0.00006 1.61178 A47 1.55809 0.00000 0.00000 -0.00009 -0.00009 1.55799 A48 1.53875 -0.00001 0.00000 -0.00002 -0.00002 1.53872 A49 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A50 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A51 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A52 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A53 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A54 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A55 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.57405 0.00000 0.00000 0.00020 0.00020 -0.57385 D2 2.95668 0.00000 0.00000 0.00001 0.00001 2.95669 D3 1.15174 0.00000 0.00000 0.00006 0.00006 1.15180 D4 1.24176 0.00000 0.00000 0.00006 0.00006 1.24182 D5 1.53254 0.00000 0.00000 0.00020 0.00020 1.53274 D6 -1.21992 0.00000 0.00000 0.00001 0.00001 -1.21990 D7 -3.02485 0.00000 0.00000 0.00006 0.00006 -3.02479 D8 -2.93484 0.00000 0.00000 0.00007 0.00007 -2.93477 D9 -2.73749 0.00000 0.00000 0.00020 0.00020 -2.73730 D10 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D11 -1.01170 0.00000 0.00000 0.00006 0.00006 -1.01165 D12 -0.92169 0.00000 0.00000 0.00006 0.00006 -0.92163 D13 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D14 2.08854 0.00000 0.00000 -0.00016 -0.00016 2.08838 D15 -2.16539 0.00000 0.00000 -0.00014 -0.00014 -2.16554 D16 -2.08821 0.00000 0.00000 -0.00017 -0.00017 -2.08838 D17 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D18 2.02943 0.00000 0.00000 -0.00016 -0.00016 2.02927 D19 2.16572 0.00000 0.00000 -0.00018 -0.00018 2.16554 D20 -2.02908 0.00000 0.00000 -0.00019 -0.00019 -2.02927 D21 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D22 0.74069 0.00000 0.00000 0.00005 0.00005 0.74073 D23 -1.45759 0.00000 0.00000 0.00004 0.00004 -1.45755 D24 2.76512 0.00000 0.00000 0.00004 0.00004 2.76516 D25 -2.71093 0.00000 0.00000 -0.00011 -0.00011 -2.71104 D26 0.59983 0.00000 0.00000 -0.00015 -0.00015 0.59968 D27 0.02335 0.00000 0.00000 0.00007 0.00007 0.02342 D28 -2.94907 0.00000 0.00000 0.00003 0.00003 -2.94904 D29 1.77600 0.00000 0.00000 0.00004 0.00004 1.77605 D30 -1.19642 0.00000 0.00000 0.00000 0.00000 -1.19642 D31 1.33964 0.00000 0.00000 0.00007 0.00007 1.33971 D32 -1.63278 0.00000 0.00000 0.00003 0.00003 -1.63276 D33 -1.07161 0.00000 0.00000 0.00000 0.00000 -1.07162 D34 0.87136 0.00000 0.00000 -0.00002 -0.00002 0.87134 D35 1.03614 0.00000 0.00000 0.00001 0.00001 1.03615 D36 2.97911 0.00000 0.00000 -0.00001 -0.00001 2.97911 D37 -3.13104 0.00000 0.00000 0.00005 0.00005 -3.13099 D38 -1.18806 0.00000 0.00000 0.00003 0.00003 -1.18804 D39 0.57374 0.00000 0.00000 0.00010 0.00010 0.57385 D40 -1.53286 0.00000 0.00000 0.00012 0.00012 -1.53274 D41 2.73720 0.00000 0.00000 0.00010 0.00010 2.73730 D42 -2.95675 0.00000 0.00000 0.00006 0.00006 -2.95669 D43 1.21983 0.00000 0.00000 0.00007 0.00007 1.21990 D44 -0.79329 0.00000 0.00000 0.00005 0.00005 -0.79324 D45 -1.15182 0.00000 0.00000 0.00002 0.00002 -1.15180 D46 3.02476 0.00000 0.00000 0.00004 0.00004 3.02479 D47 1.01163 0.00000 0.00000 0.00001 0.00001 1.01165 D48 -0.59962 0.00000 0.00000 -0.00005 -0.00005 -0.59968 D49 2.71106 0.00000 0.00000 -0.00002 -0.00002 2.71104 D50 2.94905 0.00000 0.00000 -0.00001 -0.00001 2.94904 D51 -0.02345 0.00000 0.00000 0.00003 0.00003 -0.02342 D52 1.19638 0.00000 0.00000 0.00004 0.00004 1.19642 D53 -1.77612 0.00000 0.00000 0.00007 0.00007 -1.77605 D54 1.07158 0.00001 0.00000 0.00004 0.00004 1.07162 D55 -0.87139 0.00000 0.00000 0.00005 0.00005 -0.87134 D56 -2.98001 0.00000 0.00000 0.00007 0.00007 -2.97995 D57 -1.03613 0.00000 0.00000 -0.00002 -0.00002 -1.03615 D58 -2.97909 -0.00001 0.00000 -0.00001 -0.00001 -2.97911 D59 1.19546 0.00000 0.00000 0.00000 0.00000 1.19547 D60 3.13098 0.00000 0.00000 0.00001 0.00001 3.13099 D61 1.18802 0.00000 0.00000 0.00002 0.00002 1.18804 D62 -0.92061 0.00000 0.00000 0.00003 0.00003 -0.92058 D63 -0.07006 0.00000 0.00000 0.00000 0.00000 -0.07006 D64 -2.42380 0.00000 0.00000 -0.00001 -0.00001 -2.42381 D65 1.83232 0.00000 0.00000 0.00000 0.00000 1.83231 D66 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D67 2.97309 0.00000 0.00000 0.00002 0.00002 2.97312 D68 -2.97314 0.00000 0.00000 0.00002 0.00002 -2.97312 D69 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85313 0.00000 0.00000 0.00007 0.00007 -1.85306 D72 1.79216 0.00000 0.00000 -0.00001 -0.00001 1.79216 D73 1.85313 0.00000 0.00000 -0.00007 -0.00007 1.85306 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.63790 0.00000 0.00000 -0.00008 -0.00008 -2.63797 D76 -1.79204 0.00000 0.00000 -0.00011 -0.00011 -1.79216 D77 2.63801 0.00000 0.00000 -0.00004 -0.00004 2.63797 D78 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D79 -1.20539 0.00000 0.00000 0.00012 0.00012 -1.20527 D80 1.93914 0.00000 0.00000 0.00010 0.00010 1.93924 D81 3.12865 0.00000 0.00000 0.00010 0.00010 3.12875 D82 -0.01000 0.00000 0.00000 0.00008 0.00008 -0.00992 D83 0.45695 0.00000 0.00000 0.00013 0.00013 0.45709 D84 -2.68170 0.00000 0.00000 0.00011 0.00011 -2.68159 D85 -0.38823 0.00000 0.00000 -0.00001 -0.00001 -0.38824 D86 1.20536 0.00000 0.00000 -0.00009 -0.00009 1.20527 D87 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D88 1.56101 0.00000 0.00000 -0.00008 -0.00008 1.56092 D89 -3.12859 0.00000 0.00000 -0.00016 -0.00016 -3.12875 D90 0.01000 0.00000 0.00000 -0.00008 -0.00008 0.00992 D91 -2.05060 0.00000 0.00000 0.00000 0.00000 -2.05060 D92 -0.45701 0.00000 0.00000 -0.00008 -0.00008 -0.45709 D93 2.68158 0.00000 0.00000 0.00001 0.00001 2.68159 D94 -1.61929 0.00000 0.00000 0.00007 0.00007 -1.61922 D95 -0.01626 0.00000 0.00000 0.00012 0.00012 -0.01613 D96 3.12297 0.00000 0.00000 0.00019 0.00019 3.12316 D97 0.01626 0.00000 0.00000 -0.00012 -0.00012 0.01613 D98 -3.12301 0.00000 0.00000 -0.00014 -0.00014 -3.12316 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000598 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-8.236491D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,6) 1.124 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1703 -DE/DX = 0.0 ! ! R8 R(2,20) 2.4233 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,11) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,15) 2.1705 -DE/DX = 0.0 ! ! R13 R(4,7) 1.1262 -DE/DX = 0.0 ! ! R14 R(4,8) 1.124 -DE/DX = 0.0 ! ! R15 R(6,17) 2.4165 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(9,11) 1.3968 -DE/DX = 0.0 ! ! R18 R(11,12) 1.0995 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R20 R(15,18) 1.4882 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R24 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R25 R(17,23) 1.4096 -DE/DX = 0.0 ! ! R26 R(18,22) 1.2205 -DE/DX = 0.0 ! ! R27 R(18,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5167 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3142 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.248 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.1569 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0247 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.2851 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.692 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.8588 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.8058 -DE/DX = 0.0 ! ! A10 A(1,2,20) 126.1919 -DE/DX = 0.0 ! ! A11 A(9,2,14) 120.4797 -DE/DX = 0.0 ! ! A12 A(9,2,16) 92.7388 -DE/DX = 0.0 ! ! A13 A(9,2,20) 82.9672 -DE/DX = 0.0 ! ! A14 A(14,2,16) 97.5532 -DE/DX = 0.0 ! ! A15 A(14,2,20) 81.1854 -DE/DX = 0.0 ! ! A16 A(4,3,11) 119.6921 -DE/DX = 0.0 ! ! A17 A(4,3,13) 115.8592 -DE/DX = 0.0 ! ! A18 A(4,3,15) 99.7967 -DE/DX = 0.0 ! ! A19 A(11,3,13) 120.4838 -DE/DX = 0.0 ! ! A20 A(11,3,15) 92.7327 -DE/DX = 0.0 ! ! A21 A(13,3,15) 97.5567 -DE/DX = 0.0 ! ! A22 A(1,4,3) 113.5193 -DE/DX = 0.0 ! ! A23 A(1,4,7) 109.1564 -DE/DX = 0.0 ! ! A24 A(1,4,8) 110.0248 -DE/DX = 0.0 ! ! A25 A(3,4,7) 107.3142 -DE/DX = 0.0 ! ! A26 A(3,4,8) 110.2459 -DE/DX = 0.0 ! ! A27 A(7,4,8) 106.2848 -DE/DX = 0.0 ! ! A28 A(1,6,17) 106.814 -DE/DX = 0.0 ! ! A29 A(2,9,10) 120.7681 -DE/DX = 0.0 ! ! A30 A(2,9,11) 118.1151 -DE/DX = 0.0 ! ! A31 A(10,9,11) 120.3955 -DE/DX = 0.0 ! ! A32 A(3,11,9) 118.1186 -DE/DX = 0.0 ! ! A33 A(3,11,12) 120.767 -DE/DX = 0.0 ! ! A34 A(9,11,12) 120.3938 -DE/DX = 0.0 ! ! A35 A(3,15,16) 107.436 -DE/DX = 0.0 ! ! A36 A(3,15,18) 99.5938 -DE/DX = 0.0 ! ! A37 A(3,15,19) 89.6206 -DE/DX = 0.0 ! ! A38 A(16,15,18) 106.9859 -DE/DX = 0.0 ! ! A39 A(16,15,19) 125.9811 -DE/DX = 0.0 ! ! A40 A(18,15,19) 120.4112 -DE/DX = 0.0 ! ! A41 A(2,16,15) 107.4419 -DE/DX = 0.0 ! ! A42 A(2,16,17) 99.592 -DE/DX = 0.0 ! ! A43 A(15,16,17) 106.9855 -DE/DX = 0.0 ! ! A44 A(15,16,20) 125.979 -DE/DX = 0.0 ! ! A45 A(17,16,20) 120.4104 -DE/DX = 0.0 ! ! A46 A(6,17,16) 92.3449 -DE/DX = 0.0 ! ! A47 A(6,17,21) 89.2717 -DE/DX = 0.0 ! ! A48 A(6,17,23) 88.1638 -DE/DX = 0.0 ! ! A49 A(16,17,21) 134.8486 -DE/DX = 0.0 ! ! A50 A(16,17,23) 109.0512 -DE/DX = 0.0 ! ! A51 A(21,17,23) 116.1 -DE/DX = 0.0 ! ! A52 A(15,18,22) 134.8495 -DE/DX = 0.0 ! ! A53 A(15,18,23) 109.0516 -DE/DX = 0.0 ! ! A54 A(22,18,23) 116.0987 -DE/DX = 0.0 ! ! A55 A(17,23,18) 107.917 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.8904 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.4053 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 65.9899 -DE/DX = 0.0 ! ! D4 D(4,1,2,20) 71.1474 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) 87.8083 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -69.896 -DE/DX = 0.0 ! ! D7 D(5,1,2,16) -173.3114 -DE/DX = 0.0 ! ! D8 D(5,1,2,20) -168.1539 -DE/DX = 0.0 ! ! D9 D(6,1,2,9) -156.8467 -DE/DX = 0.0 ! ! D10 D(6,1,2,14) 45.449 -DE/DX = 0.0 ! ! D11 D(6,1,2,16) -57.9664 -DE/DX = 0.0 ! ! D12 D(6,1,2,20) -52.8089 -DE/DX = 0.0 ! ! D13 D(2,1,4,3) 0.009 -DE/DX = 0.0 ! ! D14 D(2,1,4,7) 119.6648 -DE/DX = 0.0 ! ! D15 D(2,1,4,8) -124.068 -DE/DX = 0.0 ! ! D16 D(5,1,4,3) -119.6455 -DE/DX = 0.0 ! ! D17 D(5,1,4,7) 0.0103 -DE/DX = 0.0 ! ! D18 D(5,1,4,8) 116.2775 -DE/DX = 0.0 ! ! D19 D(6,1,4,3) 124.0866 -DE/DX = 0.0 ! ! D20 D(6,1,4,7) -116.2576 -DE/DX = 0.0 ! ! D21 D(6,1,4,8) 0.0096 -DE/DX = 0.0 ! ! D22 D(2,1,6,17) 42.4381 -DE/DX = 0.0 ! ! D23 D(4,1,6,17) -83.5138 -DE/DX = 0.0 ! ! D24 D(5,1,6,17) 158.4296 -DE/DX = 0.0 ! ! D25 D(1,2,9,10) -155.3249 -DE/DX = 0.0 ! ! D26 D(1,2,9,11) 34.3678 -DE/DX = 0.0 ! ! D27 D(14,2,9,10) 1.3378 -DE/DX = 0.0 ! ! D28 D(14,2,9,11) -168.9694 -DE/DX = 0.0 ! ! D29 D(16,2,9,10) 101.7573 -DE/DX = 0.0 ! ! D30 D(16,2,9,11) -68.5499 -DE/DX = 0.0 ! ! D31 D(20,2,9,10) 76.7558 -DE/DX = 0.0 ! ! D32 D(20,2,9,11) -93.5515 -DE/DX = 0.0 ! ! D33 D(1,2,16,15) -61.399 -DE/DX = 0.0 ! ! D34 D(1,2,16,17) 49.9252 -DE/DX = 0.0 ! ! D35 D(9,2,16,15) 59.3664 -DE/DX = 0.0 ! ! D36 D(9,2,16,17) 170.6906 -DE/DX = 0.0 ! ! D37 D(14,2,16,15) -179.3951 -DE/DX = 0.0 ! ! D38 D(14,2,16,17) -68.0709 -DE/DX = 0.0 ! ! D39 D(11,3,4,1) 32.8731 -DE/DX = 0.0 ! ! D40 D(11,3,4,7) -87.8266 -DE/DX = 0.0 ! ! D41 D(11,3,4,8) 156.83 -DE/DX = 0.0 ! ! D42 D(13,3,4,1) -169.4092 -DE/DX = 0.0 ! ! D43 D(13,3,4,7) 69.8912 -DE/DX = 0.0 ! ! D44 D(13,3,4,8) -45.4523 -DE/DX = 0.0 ! ! D45 D(15,3,4,1) -65.9946 -DE/DX = 0.0 ! ! D46 D(15,3,4,7) 173.3057 -DE/DX = 0.0 ! ! D47 D(15,3,4,8) 57.9622 -DE/DX = 0.0 ! ! D48 D(4,3,11,9) -34.356 -DE/DX = 0.0 ! ! D49 D(4,3,11,12) 155.3323 -DE/DX = 0.0 ! ! D50 D(13,3,11,9) 168.9681 -DE/DX = 0.0 ! ! D51 D(13,3,11,12) -1.3436 -DE/DX = 0.0 ! ! D52 D(15,3,11,9) 68.5476 -DE/DX = 0.0 ! ! D53 D(15,3,11,12) -101.7641 -DE/DX = 0.0 ! ! D54 D(4,3,15,16) 61.3968 -DE/DX = 0.0 ! ! D55 D(4,3,15,18) -49.9268 -DE/DX = 0.0 ! ! D56 D(4,3,15,19) -170.7423 -DE/DX = 0.0 ! ! D57 D(11,3,15,16) -59.3659 -DE/DX = 0.0 ! ! D58 D(11,3,15,18) -170.6895 -DE/DX = 0.0 ! ! D59 D(11,3,15,19) 68.4951 -DE/DX = 0.0 ! ! D60 D(13,3,15,16) 179.3921 -DE/DX = 0.0 ! ! D61 D(13,3,15,18) 68.0685 -DE/DX = 0.0 ! ! D62 D(13,3,15,19) -52.747 -DE/DX = 0.0 ! ! D63 D(1,6,17,16) -4.0144 -DE/DX = 0.0 ! ! D64 D(1,6,17,21) -138.8732 -DE/DX = 0.0 ! ! D65 D(1,6,17,23) 104.984 -DE/DX = 0.0 ! ! D66 D(2,9,11,3) -0.0035 -DE/DX = 0.0 ! ! D67 D(2,9,11,12) 170.3458 -DE/DX = 0.0 ! ! D68 D(10,9,11,3) -170.3483 -DE/DX = 0.0 ! ! D69 D(10,9,11,12) 0.001 -DE/DX = 0.0 ! ! D70 D(3,15,16,2) 0.0002 -DE/DX = 0.0 ! ! D71 D(3,15,16,17) -106.1763 -DE/DX = 0.0 ! ! D72 D(3,15,16,20) 102.6834 -DE/DX = 0.0 ! ! D73 D(18,15,16,2) 106.1765 -DE/DX = 0.0 ! ! D74 D(18,15,16,17) 0.0 -DE/DX = 0.0 ! ! D75 D(18,15,16,20) -151.1404 -DE/DX = 0.0 ! ! D76 D(19,15,16,2) -102.6766 -DE/DX = 0.0 ! ! D77 D(19,15,16,17) 151.1469 -DE/DX = 0.0 ! ! D78 D(19,15,16,20) 0.0066 -DE/DX = 0.0 ! ! D79 D(3,15,18,22) -69.064 -DE/DX = 0.0 ! ! D80 D(3,15,18,23) 111.1046 -DE/DX = 0.0 ! ! D81 D(16,15,18,22) 179.2584 -DE/DX = 0.0 ! ! D82 D(16,15,18,23) -0.5729 -DE/DX = 0.0 ! ! D83 D(19,15,18,22) 26.1815 -DE/DX = 0.0 ! ! D84 D(19,15,18,23) -153.6498 -DE/DX = 0.0 ! ! D85 D(2,16,17,6) -22.244 -DE/DX = 0.0 ! ! D86 D(2,16,17,21) 69.0619 -DE/DX = 0.0 ! ! D87 D(2,16,17,23) -111.1102 -DE/DX = 0.0 ! ! D88 D(15,16,17,6) 89.4392 -DE/DX = 0.0 ! ! D89 D(15,16,17,21) -179.2549 -DE/DX = 0.0 ! ! D90 D(15,16,17,23) 0.573 -DE/DX = 0.0 ! ! D91 D(20,16,17,6) -117.4906 -DE/DX = 0.0 ! ! D92 D(20,16,17,21) -26.1847 -DE/DX = 0.0 ! ! D93 D(20,16,17,23) 153.6432 -DE/DX = 0.0 ! ! D94 D(6,17,23,18) -92.7787 -DE/DX = 0.0 ! ! D95 D(16,17,23,18) -0.9314 -DE/DX = 0.0 ! ! D96 D(21,17,23,18) 178.9328 -DE/DX = 0.0 ! ! D97 D(15,18,23,17) 0.9313 -DE/DX = 0.0 ! ! 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D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Thu Jan 29 10:23:57 2015.