Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38202/Gau-23302.inp -scrdir=/home/scan-user-1/run/38202/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23303. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5149221.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.27825 -0.75896 1.66129 C 1.35786 -1.37742 0.29413 C 1.35849 1.20194 0.29275 C 1.27861 0.58498 1.66058 H 1.23213 -1.40195 2.54476 H 1.23281 1.22887 2.54342 C -0.39302 -0.85852 -0.93594 H -0.31686 -1.26668 -1.97755 C -0.39269 0.69008 -0.93664 H -0.31662 1.09713 -1.97868 H 1.34952 2.31937 0.33083 H 1.34848 -2.49482 0.33343 C 2.63851 0.6748 -0.37489 H 2.70121 1.06468 -1.42218 H 3.5264 1.06287 0.1853 C 2.63816 -0.85158 -0.37404 H 2.70075 -1.24266 -1.42088 H 3.52584 -1.23942 0.18666 C -1.74402 -1.22619 -0.36741 C -1.74325 1.05896 -0.36783 O -2.49506 -0.08335 -0.07701 O -2.29071 2.12596 -0.14486 O -2.29266 -2.29269 -0.14507 The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5027 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3439 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2018 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.8244 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5369 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5027 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.8242 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5369 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1213 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.5486 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.7058 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.5112 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.1213 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.7012 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.5112 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.1193 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5264 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.1193 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.1193 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.398 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.2198 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3981 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.273 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6853 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0408 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 111.664 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 133.1741 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 112.2647 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 107.3893 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.8111 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 93.5819 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 97.5194 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 111.3578 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 111.7672 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 133.2618 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 112.2653 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 107.3904 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 109.9008 calculate D2E/DX2 analytically ! ! A17 A(10,3,11) 93.424 calculate D2E/DX2 analytically ! ! A18 A(10,3,13) 97.5779 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 111.3615 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 114.2722 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 126.0376 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 119.6893 calculate D2E/DX2 analytically ! ! A23 A(2,7,9) 103.6359 calculate D2E/DX2 analytically ! ! A24 A(2,7,19) 116.3212 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 111.3197 calculate D2E/DX2 analytically ! ! A26 A(8,7,12) 99.9005 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 108.7619 calculate D2E/DX2 analytically ! ! A28 A(9,7,12) 127.2144 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 104.103 calculate D2E/DX2 analytically ! ! A30 A(12,7,19) 104.5821 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 103.4491 calculate D2E/DX2 analytically ! ! A32 A(3,9,20) 116.3759 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 111.3116 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 127.0927 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 104.1072 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 99.9826 calculate D2E/DX2 analytically ! ! A37 A(10,9,20) 108.7728 calculate D2E/DX2 analytically ! ! A38 A(11,9,20) 104.63 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 109.4909 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 108.9258 calculate D2E/DX2 analytically ! ! A41 A(3,13,16) 110.0324 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 107.644 calculate D2E/DX2 analytically ! ! A43 A(14,13,16) 110.4187 calculate D2E/DX2 analytically ! ! A44 A(15,13,16) 110.2804 calculate D2E/DX2 analytically ! ! A45 A(2,16,13) 110.0338 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 109.4904 calculate D2E/DX2 analytically ! ! A47 A(2,16,18) 108.9244 calculate D2E/DX2 analytically ! ! A48 A(13,16,17) 110.4186 calculate D2E/DX2 analytically ! ! A49 A(13,16,18) 110.2804 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 107.6445 calculate D2E/DX2 analytically ! ! A51 A(7,19,21) 111.0716 calculate D2E/DX2 analytically ! ! A52 A(7,19,23) 133.1115 calculate D2E/DX2 analytically ! ! A53 A(21,19,23) 115.8012 calculate D2E/DX2 analytically ! ! A54 A(9,20,21) 111.066 calculate D2E/DX2 analytically ! ! A55 A(9,20,22) 133.1124 calculate D2E/DX2 analytically ! ! A56 A(21,20,22) 115.8068 calculate D2E/DX2 analytically ! ! A57 A(19,21,20) 109.6224 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -62.7807 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -61.1537 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -179.6227 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 57.6532 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 117.555 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 119.182 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) 0.713 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -122.0111 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.003 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -179.6408 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 179.6423 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0014 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 56.5232 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -57.0389 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -62.4828 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) -176.0449 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -55.0628 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -176.5948 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 65.9372 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 66.5379 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -54.9941 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -172.4621 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,13) 84.8036 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) -36.7284 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,18) -154.1964 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.3458 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 60.1222 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.3458 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 62.9491 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -117.3825 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 61.3227 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -119.0089 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) 179.6122 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) -0.7194 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,1) -57.6577 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,6) 122.0107 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,7) -56.5972 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,20) 56.8757 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,7) 62.5346 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) 176.0075 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) 176.5907 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -65.9408 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 55.0591 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 54.8107 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 172.2792 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -66.7208 calculate D2E/DX2 analytically ! ! D47 D(10,3,13,14) 36.5809 calculate D2E/DX2 analytically ! ! D48 D(10,3,13,15) 154.0494 calculate D2E/DX2 analytically ! ! D49 D(10,3,13,16) -84.9507 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.1224 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3461 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.346 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0058 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 120.9119 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,11) -0.9747 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,20) -122.0733 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,3) -120.891 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,10) 0.015 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,11) -121.8715 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,20) 117.0299 calculate D2E/DX2 analytically ! ! D61 D(12,7,9,3) 0.9898 calculate D2E/DX2 analytically ! ! D62 D(12,7,9,10) 121.8958 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,11) 0.0093 calculate D2E/DX2 analytically ! ! D64 D(12,7,9,20) -121.0893 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,3) 122.1053 calculate D2E/DX2 analytically ! ! D66 D(19,7,9,10) -116.9887 calculate D2E/DX2 analytically ! ! D67 D(19,7,9,11) 121.1248 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,20) 0.0262 calculate D2E/DX2 analytically ! ! D69 D(2,7,19,21) 114.3151 calculate D2E/DX2 analytically ! ! D70 D(2,7,19,23) -67.2299 calculate D2E/DX2 analytically ! ! D71 D(8,7,19,21) -117.748 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,23) 60.7071 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) 1.0191 calculate D2E/DX2 analytically ! ! D74 D(9,7,19,23) 179.4742 calculate D2E/DX2 analytically ! ! D75 D(12,7,19,21) 136.2304 calculate D2E/DX2 analytically ! ! D76 D(12,7,19,23) -45.3145 calculate D2E/DX2 analytically ! ! D77 D(3,9,20,21) -114.1625 calculate D2E/DX2 analytically ! ! D78 D(3,9,20,22) 67.3334 calculate D2E/DX2 analytically ! ! D79 D(7,9,20,21) -1.0647 calculate D2E/DX2 analytically ! ! D80 D(7,9,20,22) -179.5687 calculate D2E/DX2 analytically ! ! D81 D(10,9,20,21) 117.7003 calculate D2E/DX2 analytically ! ! D82 D(10,9,20,22) -60.8037 calculate D2E/DX2 analytically ! ! D83 D(11,9,20,21) -136.1617 calculate D2E/DX2 analytically ! ! D84 D(11,9,20,22) 45.3343 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) 0.0033 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 120.9801 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -120.1798 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -120.9732 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) 0.0036 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 118.8437 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 120.1872 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -118.836 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) 0.0041 calculate D2E/DX2 analytically ! ! D94 D(7,19,21,20) -1.7444 calculate D2E/DX2 analytically ! ! D95 D(23,19,21,20) 179.5082 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,19) 1.7628 calculate D2E/DX2 analytically ! ! D97 D(22,20,21,19) -179.4502 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 1.278249 -0.758961 1.661292 2 6 0 1.357865 -1.377420 0.294127 3 6 0 1.358486 1.201937 0.292749 4 6 0 1.278610 0.584976 1.660585 5 1 0 1.232130 -1.401948 2.544764 6 1 0 1.232812 1.228873 2.543420 7 6 0 -0.393021 -0.858516 -0.935944 8 1 0 -0.316862 -1.266677 -1.977549 9 6 0 -0.392688 0.690083 -0.936639 10 1 0 -0.316621 1.097125 -1.978685 11 1 0 1.349516 2.319374 0.330833 12 1 0 1.348480 -2.494817 0.333427 13 6 0 2.638506 0.674804 -0.374895 14 1 0 2.701209 1.064685 -1.422177 15 1 0 3.526396 1.062874 0.185303 16 6 0 2.638161 -0.851576 -0.374036 17 1 0 2.700753 -1.242660 -1.420875 18 1 0 3.525835 -1.239416 0.186662 19 6 0 -1.744025 -1.226189 -0.367411 20 6 0 -1.743253 1.058959 -0.367827 21 8 0 -2.495064 -0.083352 -0.077012 22 8 0 -2.290706 2.125959 -0.144861 23 8 0 -2.292658 -2.292687 -0.145071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502654 0.000000 3 C 2.392586 2.579357 0.000000 4 C 1.343938 2.392589 1.502663 0.000000 5 H 1.093655 2.254279 3.444960 2.175270 0.000000 6 H 2.175247 3.444955 2.254337 1.093663 2.630821 7 C 3.090095 2.201803 2.970342 3.408809 3.879660 8 H 4.005411 2.824445 3.749013 4.382940 4.782153 9 C 3.411892 2.975532 2.200000 3.090284 4.374562 10 H 4.386126 3.754058 2.824249 4.006412 5.394959 11 H 3.354303 3.696986 1.118122 2.186642 4.331687 12 H 2.186630 1.118127 3.696991 3.354304 2.469395 13 C 2.837611 2.509832 1.536903 2.449605 3.849052 14 H 3.854644 3.273247 2.182364 3.428896 4.896845 15 H 3.248352 3.266405 2.175021 2.730821 4.111698 16 C 2.449591 1.536917 2.509798 2.837559 3.286218 17 H 3.428882 2.182371 3.273262 3.854626 4.231846 18 H 2.730753 2.175015 3.266322 3.248211 3.293652 19 C 3.669888 3.175251 3.994644 4.065637 4.167631 20 C 4.068370 3.998882 3.174522 3.670255 4.836543 21 O 4.209043 4.081350 4.079037 4.207912 4.743878 22 O 4.931774 5.077248 3.789713 4.286523 5.664855 23 O 4.285632 3.789054 5.072961 4.929026 4.522473 6 7 8 9 10 6 H 0.000000 7 C 4.371097 0.000000 8 H 5.391513 1.121311 0.000000 9 C 3.878576 1.548599 2.217691 0.000000 10 H 4.782000 2.217584 2.363802 1.121306 0.000000 11 H 2.469485 3.839290 4.578778 2.701176 3.098996 12 H 4.331664 2.705847 3.101983 3.845558 4.584808 13 C 3.286264 3.443255 3.882273 3.082844 3.388698 14 H 4.231915 3.675512 3.853886 3.154088 3.068885 15 H 3.293751 4.506747 4.987521 4.093525 4.410533 16 C 3.849003 3.082833 3.387584 3.446633 3.886267 17 H 4.896832 3.155023 3.068625 3.679587 3.858795 18 H 4.111534 4.094236 4.410314 4.509944 4.991255 19 C 4.833407 1.511166 2.151971 2.412930 3.167250 20 C 4.166676 2.413004 3.167709 1.511172 2.152114 21 O 4.741904 2.399422 3.123598 2.399406 3.123380 22 O 4.521813 3.624101 4.331834 2.508212 2.884167 23 O 5.662005 2.508176 2.883478 3.624001 4.331015 11 12 13 14 15 11 H 0.000000 12 H 4.814192 0.000000 13 C 2.205484 3.494621 0.000000 14 H 2.544476 4.193098 1.119258 0.000000 15 H 2.517693 4.174017 1.119272 1.806911 0.000000 16 C 3.494620 2.205453 1.526379 2.185092 2.183332 17 H 4.193139 2.544428 2.185090 2.307346 2.928649 18 H 4.173983 2.517627 2.183331 2.928695 2.302290 19 C 4.756949 3.415286 4.777071 5.110845 5.772576 20 C 3.412037 4.762341 4.398572 4.567814 5.298601 21 O 4.551948 4.555925 5.197796 5.488963 6.135196 22 O 3.676263 5.901187 5.143530 5.260898 5.922654 23 O 5.896018 3.678003 5.759792 6.151557 6.725350 16 17 18 19 20 16 C 0.000000 17 H 1.119257 0.000000 18 H 1.119271 1.806916 0.000000 19 C 4.398174 4.567943 5.298924 0.000000 20 C 4.779850 5.114250 5.775229 2.285148 0.000000 21 O 5.198884 5.490581 6.136549 1.398023 1.398095 22 O 5.762983 6.155524 6.728136 3.403717 1.219799 23 O 5.142199 5.259695 5.922356 1.219775 3.403674 21 22 23 21 O 0.000000 22 O 2.219780 0.000000 23 O 2.219631 4.418647 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 -1.522762 0.671544 1.463692 2 6 0 -1.409281 1.289548 0.098716 3 6 0 -1.405420 -1.289806 0.098481 4 6 0 -1.520789 -0.672392 1.463576 5 1 0 -1.603100 1.314814 2.344505 6 1 0 -1.599219 -1.316004 2.344320 7 6 0 0.498809 0.773352 -0.871168 8 1 0 0.570025 1.181140 -1.913270 9 6 0 0.501147 -0.775245 -0.871173 10 1 0 0.573871 -1.182659 -1.913312 11 1 0 -1.400071 -2.407218 0.137977 12 1 0 -1.407402 2.406968 0.138419 13 6 0 -2.579044 -0.765018 -0.743704 14 1 0 -2.492379 -1.155249 -1.789144 15 1 0 -3.536581 -1.154475 -0.314502 16 6 0 -2.581357 0.761360 -0.743525 17 1 0 -2.495941 1.152094 -1.788881 18 1 0 -3.540039 1.147813 -0.314164 19 6 0 1.755232 1.143467 -0.117485 20 6 0 1.758319 -1.141679 -0.116928 21 8 0 2.459557 0.001984 0.276736 22 8 0 2.270513 -2.207690 0.181714 23 8 0 2.265142 2.210953 0.179697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610551 0.6640386 0.5375327 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.2178432130 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.519465274 A.U. after 15 cycles Convg = 0.9770D-08 -V/T = 2.0047 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.05D-01 6.36D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.44D-02 3.08D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 2.44D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 3.37D-06 2.17D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 2.38D-08 1.81D-05. 28 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.46D-10 1.40D-06. Inverted reduced A of dimension 358 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52032 -20.45908 -20.45856 -11.34541 -11.34445 Alpha occ. eigenvalues -- -11.26217 -11.26122 -11.24858 -11.24816 -11.21834 Alpha occ. eigenvalues -- -11.21818 -11.21270 -11.21228 -1.49034 -1.40746 Alpha occ. eigenvalues -- -1.35421 -1.17659 -1.08730 -1.04813 -1.02572 Alpha occ. eigenvalues -- -0.93328 -0.85726 -0.84246 -0.82295 -0.76087 Alpha occ. eigenvalues -- -0.72290 -0.69822 -0.67712 -0.66477 -0.64874 Alpha occ. eigenvalues -- -0.63477 -0.60651 -0.59433 -0.58959 -0.58390 Alpha occ. eigenvalues -- -0.57216 -0.56255 -0.53731 -0.52344 -0.50964 Alpha occ. eigenvalues -- -0.48280 -0.46999 -0.45211 -0.43873 -0.42543 Alpha occ. eigenvalues -- -0.37133 -0.35497 Alpha virt. eigenvalues -- 0.07410 0.07450 0.16180 0.20313 0.22929 Alpha virt. eigenvalues -- 0.25161 0.25499 0.26156 0.29080 0.29805 Alpha virt. eigenvalues -- 0.31851 0.32463 0.32894 0.34907 0.36170 Alpha virt. eigenvalues -- 0.36649 0.37018 0.38521 0.39427 0.41884 Alpha virt. eigenvalues -- 0.46067 0.48362 0.49030 0.56155 0.56944 Alpha virt. eigenvalues -- 0.59573 0.63854 0.68834 0.84413 0.87658 Alpha virt. eigenvalues -- 0.89179 0.90114 0.94034 0.96084 0.97235 Alpha virt. eigenvalues -- 0.97541 1.00375 1.00811 1.01359 1.01919 Alpha virt. eigenvalues -- 1.03259 1.03586 1.06122 1.08384 1.09488 Alpha virt. eigenvalues -- 1.10130 1.12069 1.14355 1.15314 1.18547 Alpha virt. eigenvalues -- 1.23241 1.25622 1.25642 1.26766 1.27418 Alpha virt. eigenvalues -- 1.28454 1.28949 1.31347 1.32556 1.33160 Alpha virt. eigenvalues -- 1.35470 1.37088 1.37682 1.44066 1.46682 Alpha virt. eigenvalues -- 1.51305 1.56868 1.60852 1.68049 1.74960 Alpha virt. eigenvalues -- 1.81824 1.83030 1.89349 1.91623 1.92246 Alpha virt. eigenvalues -- 1.95179 1.98235 2.02013 2.02693 2.07500 Alpha virt. eigenvalues -- 2.10236 2.19670 2.24783 2.37278 2.51317 Alpha virt. eigenvalues -- 2.66412 3.11501 3.53495 3.55062 3.86691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.365821 0.336738 -0.119660 0.452544 0.393415 -0.028252 2 C 0.336738 5.325236 -0.051892 -0.119621 -0.025710 0.001911 3 C -0.119660 -0.051892 5.325240 0.336878 0.001912 -0.025700 4 C 0.452544 -0.119621 0.336878 5.365753 -0.028232 0.393448 5 H 0.393415 -0.025710 0.001912 -0.028232 0.395891 -0.000725 6 H -0.028252 0.001911 -0.025700 0.393448 -0.000725 0.395874 7 C -0.015709 0.237718 -0.020670 -0.005678 0.000614 -0.000047 8 H 0.000050 -0.003716 0.000933 0.000006 -0.000001 0.000000 9 C -0.005602 -0.020342 0.237661 -0.015659 -0.000047 0.000614 10 H 0.000006 0.000920 -0.003686 0.000050 0.000000 -0.000001 11 H 0.003883 0.000223 0.388730 -0.041828 -0.000025 -0.002476 12 H -0.041847 0.388732 0.000220 0.003880 -0.002469 -0.000026 13 C 0.006133 -0.071816 0.256053 -0.131427 -0.000046 0.002007 14 H -0.000091 0.002812 -0.040317 0.004776 0.000002 -0.000023 15 H 0.001012 0.003301 -0.043812 -0.002213 -0.000004 0.000007 16 C -0.131424 0.256075 -0.071852 0.006116 0.002006 -0.000046 17 H 0.004777 -0.040318 0.002814 -0.000091 -0.000023 0.000002 18 H -0.002227 -0.043840 0.003304 0.001016 0.000007 -0.000004 19 C -0.000211 -0.005649 0.001206 0.000256 -0.000022 0.000003 20 C 0.000254 0.001188 -0.005664 -0.000207 0.000003 -0.000022 21 O -0.000020 0.000180 0.000182 -0.000020 0.000000 0.000000 22 O 0.000005 -0.000001 -0.000306 -0.000008 0.000000 -0.000003 23 O -0.000008 -0.000307 -0.000001 0.000005 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.015709 0.000050 -0.005602 0.000006 0.003883 -0.041847 2 C 0.237718 -0.003716 -0.020342 0.000920 0.000223 0.388732 3 C -0.020670 0.000933 0.237661 -0.003686 0.388730 0.000220 4 C -0.005678 0.000006 -0.015659 0.000050 -0.041828 0.003880 5 H 0.000614 -0.000001 -0.000047 0.000000 -0.000025 -0.002469 6 H -0.000047 0.000000 0.000614 -0.000001 -0.002476 -0.000026 7 C 5.807095 0.375891 0.159666 -0.041928 0.000317 -0.012771 8 H 0.375891 0.450167 -0.041972 -0.001652 -0.000008 0.000111 9 C 0.159666 -0.041972 5.807936 0.375934 -0.012966 0.000307 10 H -0.041928 -0.001652 0.375934 0.449917 0.000109 -0.000008 11 H 0.000317 -0.000008 -0.012966 0.000109 0.459507 0.000000 12 H -0.012771 0.000111 0.000307 -0.000008 0.000000 0.459394 13 C -0.002235 -0.000041 -0.016613 -0.000119 -0.039606 0.003201 14 H 0.000464 -0.000037 -0.000648 0.000411 -0.001636 -0.000047 15 H -0.000030 0.000002 0.000958 -0.000001 -0.001050 -0.000044 16 C -0.016640 -0.000119 -0.002190 -0.000041 0.003203 -0.039614 17 H -0.000651 0.000411 0.000460 -0.000037 -0.000047 -0.001642 18 H 0.000959 -0.000001 -0.000030 0.000002 -0.000044 -0.001037 19 C 0.088075 -0.044629 -0.059861 0.004649 -0.000009 0.000242 20 C -0.059771 0.004647 0.087975 -0.044623 0.000243 -0.000009 21 O -0.089183 0.001594 -0.089168 0.001593 0.000000 0.000000 22 O 0.001890 -0.000009 -0.066844 -0.000108 0.000112 0.000000 23 O -0.066835 -0.000109 0.001891 -0.000009 0.000000 0.000111 13 14 15 16 17 18 1 C 0.006133 -0.000091 0.001012 -0.131424 0.004777 -0.002227 2 C -0.071816 0.002812 0.003301 0.256075 -0.040318 -0.043840 3 C 0.256053 -0.040317 -0.043812 -0.071852 0.002814 0.003304 4 C -0.131427 0.004776 -0.002213 0.006116 -0.000091 0.001016 5 H -0.000046 0.000002 -0.000004 0.002006 -0.000023 0.000007 6 H 0.002007 -0.000023 0.000007 -0.000046 0.000002 -0.000004 7 C -0.002235 0.000464 -0.000030 -0.016640 -0.000651 0.000959 8 H -0.000041 -0.000037 0.000002 -0.000119 0.000411 -0.000001 9 C -0.016613 -0.000648 0.000958 -0.002190 0.000460 -0.000030 10 H -0.000119 0.000411 -0.000001 -0.000041 -0.000037 0.000002 11 H -0.039606 -0.001636 -0.001050 0.003203 -0.000047 -0.000044 12 H 0.003201 -0.000047 -0.000044 -0.039614 -0.001642 -0.001037 13 C 5.537052 0.385233 0.386963 0.186466 -0.039797 -0.043833 14 H 0.385233 0.480678 -0.020361 -0.039800 -0.003518 0.001909 15 H 0.386963 -0.020361 0.483672 -0.043827 0.001908 -0.005081 16 C 0.186466 -0.039800 -0.043827 5.537080 0.385243 0.386931 17 H -0.039797 -0.003518 0.001908 0.385243 0.480704 -0.020378 18 H -0.043833 0.001909 -0.005081 0.386931 -0.020378 0.483839 19 C -0.000011 0.000000 0.000000 0.000008 0.000009 -0.000002 20 C 0.000009 0.000009 -0.000002 -0.000011 0.000000 0.000000 21 O -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 22 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 19 20 21 22 23 1 C -0.000211 0.000254 -0.000020 0.000005 -0.000008 2 C -0.005649 0.001188 0.000180 -0.000001 -0.000307 3 C 0.001206 -0.005664 0.000182 -0.000306 -0.000001 4 C 0.000256 -0.000207 -0.000020 -0.000008 0.000005 5 H -0.000022 0.000003 0.000000 0.000000 -0.000003 6 H 0.000003 -0.000022 0.000000 -0.000003 0.000000 7 C 0.088075 -0.059771 -0.089183 0.001890 -0.066835 8 H -0.044629 0.004647 0.001594 -0.000009 -0.000109 9 C -0.059861 0.087975 -0.089168 -0.066844 0.001891 10 H 0.004649 -0.044623 0.001593 -0.000108 -0.000009 11 H -0.000009 0.000243 0.000000 0.000112 0.000000 12 H 0.000242 -0.000009 0.000000 0.000000 0.000111 13 C -0.000011 0.000009 -0.000001 0.000001 0.000000 14 H 0.000000 0.000009 0.000000 0.000000 0.000000 15 H 0.000000 -0.000002 0.000000 0.000000 0.000000 16 C 0.000008 -0.000011 -0.000001 0.000000 0.000001 17 H 0.000009 0.000000 0.000000 0.000000 0.000000 18 H -0.000002 0.000000 0.000000 0.000000 0.000000 19 C 4.534368 -0.091849 0.193165 -0.000909 0.552763 20 C -0.091849 4.534258 0.193246 0.552748 -0.000907 21 O 0.193165 0.193246 8.576142 -0.054817 -0.054843 22 O -0.000909 0.552748 -0.054817 8.141788 -0.000002 23 O 0.552763 -0.000907 -0.054843 -0.000002 8.141874 Mulliken atomic charges: 1 1 C -0.219585 2 C -0.171821 3 C -0.171573 4 C -0.219743 5 H 0.263457 6 H 0.263459 7 C -0.340542 8 H 0.258483 9 C -0.341461 10 H 0.258622 11 H 0.243368 12 H 0.243316 13 C -0.417573 14 H 0.230185 15 H 0.238599 16 C -0.417565 17 H 0.230176 18 H 0.238509 19 C 0.828407 20 C 0.828485 21 O -0.678048 22 O -0.573537 23 O -0.573619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043871 2 C 0.071495 3 C 0.071795 4 C 0.043716 7 C -0.082059 9 C -0.082838 13 C 0.051212 16 C 0.051120 19 C 0.828407 20 C 0.828485 21 O -0.678048 22 O -0.573537 23 O -0.573619 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.566490 2 C -0.412554 3 C -0.412263 4 C -0.566586 5 H 0.706252 6 H 0.705934 7 C -0.542995 8 H 0.568468 9 C -0.542605 10 H 0.568823 11 H 0.596014 12 H 0.597162 13 C -1.279382 14 H 0.458868 15 H 0.656051 16 C -1.280544 17 H 0.459062 18 H 0.655893 19 C -0.283257 20 C -0.284068 21 O -0.402564 22 O 0.300732 23 O 0.300049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.139763 2 C 0.184608 3 C 0.183751 4 C 0.139348 5 H 0.000000 6 H 0.000000 7 C 0.025473 8 H 0.000000 9 C 0.026218 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C -0.164463 14 H 0.000000 15 H 0.000000 16 C -0.165589 17 H 0.000000 18 H 0.000000 19 C -0.283257 20 C -0.284068 21 O -0.402564 22 O 0.300732 23 O 0.300049 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2229.8542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.3555 Y= -0.0084 Z= -2.0300 Tot= 8.5986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.8463 YY= -86.8073 ZZ= -69.1413 XY= -0.0129 XZ= -7.1849 YZ= 0.0096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.5813 YY= -5.5424 ZZ= 12.1237 XY= -0.0129 XZ= -7.1849 YZ= 0.0096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1488 YYY= -0.0702 ZZZ= 3.2141 XYY= -39.1897 XXY= 0.0670 XXZ= -12.2946 XZZ= 5.6189 YZZ= 0.0051 YYZ= -0.3621 XYZ= 0.0086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1797.2485 YYYY= -852.9063 ZZZZ= -350.1244 XXXY= 0.1637 XXXZ= -18.8811 YYYX= -0.1681 YYYZ= 0.0183 ZZZX= -10.2508 ZZZY= -0.0047 XXYY= -490.0459 XXZZ= -340.6420 YYZZ= -176.4005 XXYZ= 0.0999 YYXZ= -19.7563 ZZXY= -0.0284 N-N= 7.772178432130D+02 E-N=-2.970297417271D+03 KE= 6.026974249029D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.967 -0.088 110.408 -10.822 0.008 83.806 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 -0.014594394 0.004839800 -0.009426647 2 6 -0.031119054 -0.039114795 -0.000893043 3 6 -0.031174453 0.039839376 -0.000960288 4 6 -0.014682996 -0.004853164 -0.009411394 5 1 -0.002819380 0.012061487 -0.012156658 6 1 -0.002830828 -0.012065450 -0.012164086 7 6 0.043266811 0.017789316 0.009192361 8 1 0.010520618 0.001020103 0.030822259 9 6 0.043588432 -0.018452364 0.009466570 10 1 0.010600664 -0.000970849 0.030840094 11 1 -0.006093973 -0.027508107 -0.005320896 12 1 -0.006274456 0.027508293 -0.005474711 13 6 0.004490889 0.023220944 -0.031025393 14 1 0.000924951 -0.007287945 0.022472005 15 1 -0.022142139 -0.003941942 -0.010153500 16 6 0.004530314 -0.023296257 -0.030954221 17 1 0.000921796 0.007306835 0.022468166 18 1 -0.022114535 0.003945857 -0.010167541 19 6 -0.040796576 -0.049596391 0.028906781 20 6 -0.040720211 0.049589876 0.029108530 21 8 0.043889135 0.000062438 -0.013629359 22 8 0.036297046 -0.030499679 -0.015819243 23 8 0.036332339 0.030402617 -0.015719788 ------------------------------------------------------------------- Cartesian Forces: Max 0.049596391 RMS 0.023186812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045861056 RMS 0.011104330 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01734 -0.00500 0.00084 0.00202 0.00510 Eigenvalues --- 0.00775 0.01164 0.01378 0.01435 0.01844 Eigenvalues --- 0.02039 0.02150 0.02295 0.02548 0.02781 Eigenvalues --- 0.03460 0.03487 0.03675 0.03884 0.03998 Eigenvalues --- 0.04251 0.04736 0.05695 0.06879 0.07244 Eigenvalues --- 0.07535 0.07640 0.07752 0.08615 0.08741 Eigenvalues --- 0.08884 0.11814 0.12304 0.12516 0.12854 Eigenvalues --- 0.15259 0.15533 0.16439 0.19487 0.22067 Eigenvalues --- 0.22687 0.22889 0.23724 0.23823 0.25169 Eigenvalues --- 0.25265 0.25719 0.26209 0.27549 0.29067 Eigenvalues --- 0.29367 0.29592 0.30271 0.30537 0.31055 Eigenvalues --- 0.31342 0.35287 0.35390 0.37470 0.41048 Eigenvalues --- 0.54549 0.85609 0.86926 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R16 1 -0.46811 -0.46778 -0.32459 -0.32428 -0.31611 R19 R15 D8 D36 D57 1 -0.31425 0.07872 0.07777 -0.07775 -0.06532 RFO step: Lambda0=5.163113584D-02 Lambda=-7.78389933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.277 Iteration 1 RMS(Cart)= 0.02429442 RMS(Int)= 0.00061645 Iteration 2 RMS(Cart)= 0.00068815 RMS(Int)= 0.00031526 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83960 -0.01278 0.00000 -0.04334 -0.04304 2.79656 R2 2.53967 -0.00258 0.00000 0.00622 0.00649 2.54617 R3 2.06671 -0.01679 0.00000 -0.01010 -0.01010 2.05661 R4 4.16081 -0.03569 0.00000 0.16398 0.16354 4.32434 R5 5.33743 -0.03037 0.00000 0.11884 0.11898 5.45640 R6 2.11295 -0.01496 0.00000 -0.01926 -0.01946 2.09349 R7 2.90435 -0.00434 0.00000 -0.01051 -0.01015 2.89421 R8 2.83962 -0.01286 0.00000 -0.03390 -0.03396 2.80566 R9 4.15740 -0.03572 0.00000 0.02255 0.02267 4.18007 R10 5.33706 -0.03047 0.00000 -0.01735 -0.01753 5.31953 R11 2.11295 -0.01516 0.00000 -0.01515 -0.01500 2.09795 R12 2.90433 -0.00436 0.00000 -0.00329 -0.00346 2.90086 R13 2.06672 -0.01680 0.00000 -0.01014 -0.01014 2.05659 R14 2.11897 -0.00528 0.00000 -0.01482 -0.01498 2.10399 R15 2.92643 -0.01476 0.00000 -0.05414 -0.05470 2.87173 R16 5.11331 -0.02275 0.00000 0.12895 0.12931 5.24262 R17 2.85569 -0.01058 0.00000 -0.01190 -0.01180 2.84389 R18 2.11896 -0.00518 0.00000 -0.01130 -0.01120 2.10776 R19 5.10448 -0.02257 0.00000 0.01237 0.01215 5.11663 R20 2.85570 -0.01055 0.00000 -0.00557 -0.00566 2.85004 R21 2.11509 -0.02351 0.00000 -0.01793 -0.01793 2.09716 R22 2.11512 -0.02401 0.00000 -0.01691 -0.01691 2.09821 R23 2.88444 0.01621 0.00000 0.01435 0.01462 2.89906 R24 2.11509 -0.02352 0.00000 -0.01846 -0.01846 2.09663 R25 2.11512 -0.02400 0.00000 -0.01600 -0.01600 2.09911 R26 2.64188 -0.00646 0.00000 -0.00008 -0.00002 2.64186 R27 2.30504 -0.04579 0.00000 -0.01474 -0.01474 2.29030 R28 2.64202 -0.00652 0.00000 -0.00573 -0.00578 2.63624 R29 2.30509 -0.04586 0.00000 -0.01492 -0.01492 2.29016 A1 1.99444 0.00492 0.00000 0.01244 0.01254 2.00698 A2 2.08890 0.00036 0.00000 0.00256 0.00245 2.09135 A3 2.19983 -0.00530 0.00000 -0.01491 -0.01501 2.18481 A4 1.94890 -0.01296 0.00000 -0.03802 -0.03759 1.91132 A5 2.32433 -0.01226 0.00000 -0.04709 -0.04658 2.27775 A6 1.95939 0.00471 0.00000 0.02720 0.02614 1.98553 A7 1.87430 0.01241 0.00000 0.03836 0.03669 1.91099 A8 1.91657 -0.01085 0.00000 -0.04492 -0.04436 1.87220 A9 1.63331 0.00728 0.00000 -0.00301 -0.00268 1.63064 A10 1.70203 -0.00931 0.00000 -0.03593 -0.03581 1.66622 A11 1.94356 -0.00598 0.00000 0.01920 0.01800 1.96156 A12 1.95071 -0.01302 0.00000 -0.02101 -0.02049 1.93021 A13 2.32586 -0.01227 0.00000 -0.01798 -0.01763 2.30823 A14 1.95940 0.00467 0.00000 0.01200 0.01197 1.97137 A15 1.87432 0.01248 0.00000 0.02671 0.02568 1.90000 A16 1.91813 -0.01094 0.00000 -0.02282 -0.02246 1.89567 A17 1.63056 0.00736 0.00000 -0.00893 -0.00893 1.62163 A18 1.70306 -0.00937 0.00000 -0.01789 -0.01763 1.68543 A19 1.94363 -0.00601 0.00000 0.00211 0.00204 1.94566 A20 1.99443 0.00486 0.00000 0.01492 0.01469 2.00912 A21 2.19977 -0.00525 0.00000 -0.01702 -0.01695 2.18282 A22 2.08897 0.00037 0.00000 0.00218 0.00225 2.09122 A23 1.80879 0.00530 0.00000 -0.01054 -0.01087 1.79792 A24 2.03019 -0.01431 0.00000 -0.02168 -0.02139 2.00880 A25 1.94290 0.00121 0.00000 0.02220 0.02186 1.96475 A26 1.74359 0.00184 0.00000 -0.00871 -0.00844 1.73515 A27 1.89825 -0.00187 0.00000 0.01609 0.01548 1.91374 A28 2.22031 0.00292 0.00000 -0.02497 -0.02500 2.19531 A29 1.81694 0.00640 0.00000 0.01245 0.01228 1.82922 A30 1.82530 -0.01217 0.00000 -0.01310 -0.01315 1.81215 A31 1.80553 0.00551 0.00000 0.02428 0.02411 1.82963 A32 2.03114 -0.01432 0.00000 -0.03507 -0.03523 1.99592 A33 1.94275 0.00126 0.00000 0.01180 0.01156 1.95431 A34 2.21819 0.00308 0.00000 0.02013 0.02004 2.23823 A35 1.81701 0.00626 0.00000 0.01057 0.01097 1.82798 A36 1.74503 0.00174 0.00000 -0.02496 -0.02483 1.72019 A37 1.89844 -0.00186 0.00000 0.01307 0.01253 1.91097 A38 1.82614 -0.01214 0.00000 -0.03162 -0.03175 1.79439 A39 1.91098 0.00194 0.00000 0.00194 0.00211 1.91309 A40 1.90111 -0.00454 0.00000 -0.00774 -0.00762 1.89350 A41 1.92043 -0.00018 0.00000 0.00805 0.00751 1.92794 A42 1.87874 -0.00037 0.00000 0.00020 0.00011 1.87885 A43 1.92717 0.00279 0.00000 0.00198 0.00223 1.92940 A44 1.92476 0.00029 0.00000 -0.00473 -0.00469 1.92007 A45 1.92045 -0.00019 0.00000 0.00502 0.00505 1.92550 A46 1.91097 0.00190 0.00000 0.00348 0.00338 1.91435 A47 1.90109 -0.00450 0.00000 -0.00903 -0.00899 1.89210 A48 1.92717 0.00282 0.00000 0.00276 0.00285 1.93002 A49 1.92476 0.00026 0.00000 -0.00275 -0.00289 1.92186 A50 1.87875 -0.00038 0.00000 0.00028 0.00029 1.87905 A51 1.93856 -0.01482 0.00000 -0.01465 -0.01459 1.92397 A52 2.32323 -0.01547 0.00000 -0.00643 -0.00647 2.31677 A53 2.02111 0.03029 0.00000 0.02119 0.02116 2.04227 A54 1.93847 -0.01472 0.00000 -0.01478 -0.01499 1.92348 A55 2.32325 -0.01552 0.00000 -0.00980 -0.00969 2.31356 A56 2.02121 0.03024 0.00000 0.02462 0.02473 2.04594 A57 1.91327 0.01691 0.00000 0.00665 0.00653 1.91980 D1 -1.09573 0.00102 0.00000 0.00883 0.00859 -1.08714 D2 -1.06733 -0.00165 0.00000 0.00746 0.00728 -1.06006 D3 -3.13501 -0.00803 0.00000 0.02334 0.02386 -3.11114 D4 1.00624 -0.01206 0.00000 -0.04440 -0.04514 0.96110 D5 2.05172 0.00383 0.00000 -0.00628 -0.00651 2.04521 D6 2.08012 0.00116 0.00000 -0.00764 -0.00783 2.07229 D7 0.01244 -0.00522 0.00000 0.00824 0.00876 0.02120 D8 -2.12950 -0.00925 0.00000 -0.05950 -0.06024 -2.18974 D9 0.00005 -0.00004 0.00000 0.00598 0.00568 0.00573 D10 -3.13532 0.00298 0.00000 -0.00966 -0.00958 3.13828 D11 3.13535 -0.00303 0.00000 0.02229 0.02179 -3.12605 D12 -0.00002 -0.00001 0.00000 0.00664 0.00653 0.00651 D13 0.98652 -0.00217 0.00000 -0.01325 -0.01279 0.97373 D14 -0.99552 -0.00648 0.00000 -0.01116 -0.01075 -1.00627 D15 -1.09053 -0.00236 0.00000 -0.00771 -0.00817 -1.09870 D16 -3.07256 -0.00668 0.00000 -0.00562 -0.00613 -3.07870 D17 -0.96103 0.01420 0.00000 0.04744 0.04814 -0.91288 D18 -3.08216 0.00960 0.00000 0.03856 0.03911 -3.04305 D19 1.15082 0.01157 0.00000 0.04146 0.04202 1.19284 D20 1.16131 -0.00031 0.00000 -0.00163 -0.00155 1.15976 D21 -0.95983 -0.00491 0.00000 -0.01051 -0.01058 -0.97040 D22 -3.01003 -0.00294 0.00000 -0.00761 -0.00767 -3.01770 D23 1.48010 0.00072 0.00000 -0.00986 -0.00966 1.47045 D24 -0.64103 -0.00388 0.00000 -0.01873 -0.01869 -0.65972 D25 -2.69123 -0.00192 0.00000 -0.01583 -0.01578 -2.70701 D26 -3.11272 0.00376 0.00000 -0.02440 -0.02463 -3.13735 D27 1.04933 -0.00085 0.00000 -0.03327 -0.03366 1.01567 D28 -1.00087 0.00112 0.00000 -0.03038 -0.03075 -1.03162 D29 1.09867 -0.00109 0.00000 0.01452 0.01481 1.11348 D30 -2.04871 -0.00393 0.00000 0.02900 0.02913 -2.01958 D31 1.07028 0.00163 0.00000 0.02629 0.02602 1.09630 D32 -2.07710 -0.00121 0.00000 0.04078 0.04033 -2.03676 D33 3.13482 0.00809 0.00000 0.00927 0.00939 -3.13897 D34 -0.01256 0.00526 0.00000 0.02376 0.02371 0.01116 D35 -1.00632 0.01210 0.00000 0.03791 0.03841 -0.96790 D36 2.12949 0.00927 0.00000 0.05240 0.05273 2.18222 D37 -0.98781 0.00221 0.00000 -0.00400 -0.00387 -0.99168 D38 0.99267 0.00654 0.00000 0.00777 0.00748 1.00015 D39 1.09143 0.00232 0.00000 0.00099 0.00089 1.09232 D40 3.07191 0.00665 0.00000 0.01277 0.01224 3.08415 D41 3.08209 -0.00962 0.00000 -0.02916 -0.02934 3.05275 D42 -1.15088 -0.01158 0.00000 -0.03228 -0.03239 -1.18328 D43 0.96096 -0.01421 0.00000 -0.03801 -0.03835 0.92261 D44 0.95663 0.00498 0.00000 -0.00661 -0.00668 0.94995 D45 3.00684 0.00302 0.00000 -0.00973 -0.00974 2.99710 D46 -1.16450 0.00039 0.00000 -0.01546 -0.01570 -1.18020 D47 0.63846 0.00390 0.00000 -0.01156 -0.01150 0.62696 D48 2.68867 0.00193 0.00000 -0.01468 -0.01456 2.67411 D49 -1.48267 -0.00070 0.00000 -0.02041 -0.02052 -1.50319 D50 -1.04933 0.00081 0.00000 0.00511 0.00506 -1.04427 D51 1.00088 -0.00116 0.00000 0.00199 0.00200 1.00288 D52 3.11273 -0.00379 0.00000 -0.00374 -0.00396 3.10877 D53 0.00010 -0.00001 0.00000 0.00587 0.00585 0.00595 D54 2.11031 0.00887 0.00000 0.00266 0.00258 2.11289 D55 -0.01701 0.00188 0.00000 0.00954 0.00952 -0.00749 D56 -2.13058 0.01084 0.00000 0.02970 0.02963 -2.10095 D57 -2.10995 -0.00886 0.00000 0.01898 0.01919 -2.09075 D58 0.00026 0.00003 0.00000 0.01577 0.01593 0.01619 D59 -2.12706 -0.00697 0.00000 0.02264 0.02286 -2.10420 D60 2.04256 0.00199 0.00000 0.04280 0.04297 2.08553 D61 0.01727 -0.00189 0.00000 0.00733 0.00730 0.02457 D62 2.12748 0.00699 0.00000 0.00413 0.00403 2.13152 D63 0.00016 -0.00001 0.00000 0.01100 0.01097 0.01113 D64 -2.11341 0.00895 0.00000 0.03116 0.03108 -2.08233 D65 2.13114 -0.01086 0.00000 -0.01767 -0.01763 2.11351 D66 -2.04184 -0.00198 0.00000 -0.02088 -0.02090 -2.06273 D67 2.11403 -0.00897 0.00000 -0.01400 -0.01396 2.10007 D68 0.00046 -0.00001 0.00000 0.00616 0.00615 0.00661 D69 1.99517 0.00304 0.00000 -0.02515 -0.02540 1.96977 D70 -1.17338 0.00349 0.00000 -0.01984 -0.02012 -1.19350 D71 -2.05509 -0.00445 0.00000 -0.04967 -0.04972 -2.10481 D72 1.05954 -0.00400 0.00000 -0.04436 -0.04444 1.01510 D73 0.01779 -0.00058 0.00000 -0.00983 -0.00968 0.00811 D74 3.13241 -0.00013 0.00000 -0.00451 -0.00439 3.12802 D75 2.37767 -0.00061 0.00000 -0.04025 -0.04017 2.33750 D76 -0.79089 -0.00016 0.00000 -0.03494 -0.03489 -0.82577 D77 -1.99251 -0.00319 0.00000 -0.02030 -0.01981 -2.01232 D78 1.17519 -0.00358 0.00000 -0.02295 -0.02260 1.15259 D79 -0.01858 0.00061 0.00000 -0.00092 -0.00094 -0.01952 D80 -3.13407 0.00023 0.00000 -0.00358 -0.00373 -3.13780 D81 2.05426 0.00448 0.00000 0.02448 0.02468 2.07894 D82 -1.06122 0.00409 0.00000 0.02182 0.02189 -1.03934 D83 -2.37647 0.00052 0.00000 -0.01220 -0.01214 -2.38861 D84 0.79123 0.00014 0.00000 -0.01485 -0.01493 0.77630 D85 0.00006 0.00004 0.00000 -0.00889 -0.00877 -0.00872 D86 2.11150 0.00411 0.00000 0.00052 0.00067 2.11218 D87 -2.09753 0.00557 0.00000 0.00086 0.00100 -2.09653 D88 -2.11138 -0.00407 0.00000 -0.01786 -0.01785 -2.12923 D89 0.00006 0.00000 0.00000 -0.00845 -0.00840 -0.00834 D90 2.07421 0.00147 0.00000 -0.00810 -0.00807 2.06614 D91 2.09766 -0.00554 0.00000 -0.01637 -0.01644 2.08123 D92 -2.07408 -0.00147 0.00000 -0.00695 -0.00699 -2.08107 D93 0.00007 0.00000 0.00000 -0.00661 -0.00666 -0.00659 D94 -0.03045 0.00068 0.00000 0.00959 0.00941 -0.02104 D95 3.13301 0.00095 0.00000 0.00564 0.00541 3.13842 D96 0.03077 -0.00069 0.00000 -0.00528 -0.00522 0.02555 D97 -3.13200 -0.00100 0.00000 -0.00357 -0.00336 -3.13536 Item Value Threshold Converged? Maximum Force 0.045861 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.130763 0.001800 NO RMS Displacement 0.024205 0.001200 NO Predicted change in Energy=-6.288796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270431 -0.760483 1.660279 2 6 0 1.399017 -1.398546 0.331229 3 6 0 1.360713 1.203718 0.299572 4 6 0 1.254435 0.586718 1.645796 5 1 0 1.188834 -1.378981 2.552033 6 1 0 1.163615 1.220433 2.525882 7 6 0 -0.408694 -0.847580 -0.959172 8 1 0 -0.315908 -1.263450 -1.987797 9 6 0 -0.392014 0.671868 -0.940599 10 1 0 -0.306044 1.100876 -1.966576 11 1 0 1.346673 2.313408 0.329610 12 1 0 1.379292 -2.505719 0.363807 13 6 0 2.626834 0.676083 -0.389617 14 1 0 2.670583 1.057454 -1.430879 15 1 0 3.512601 1.070964 0.151036 16 6 0 2.644792 -0.857875 -0.376838 17 1 0 2.688991 -1.256056 -1.411472 18 1 0 3.542842 -1.224897 0.164164 19 6 0 -1.745355 -1.224636 -0.379561 20 6 0 -1.719664 1.062785 -0.341330 21 8 0 -2.472170 -0.075941 -0.052948 22 8 0 -2.225763 2.137352 -0.100752 23 8 0 -2.281930 -2.292064 -0.175687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479877 0.000000 3 C 2.391184 2.602739 0.000000 4 C 1.347374 2.385428 1.484690 0.000000 5 H 1.088312 2.230815 3.431247 2.165535 0.000000 6 H 2.164418 3.425050 2.235080 1.088298 2.599668 7 C 3.112647 2.288344 2.987149 3.407209 3.893975 8 H 4.009727 2.887404 3.758994 4.369451 4.784105 9 C 3.402928 3.018601 2.211999 3.067162 4.347820 10 H 4.370813 3.799243 2.814975 3.968462 5.366766 11 H 3.350418 3.712324 1.110186 2.173088 4.312519 12 H 2.176819 1.107827 3.710039 3.349963 2.468633 13 C 2.847037 2.516195 1.535070 2.456495 3.865804 14 H 3.849751 3.279305 2.175227 3.419503 4.898509 15 H 3.264864 3.255486 2.161089 2.751020 4.143297 16 C 2.459309 1.531548 2.521221 2.847980 3.312047 17 H 3.419585 2.172865 3.277572 3.847162 4.239688 18 H 2.760052 2.157324 3.267749 3.273222 3.356637 19 C 3.670335 3.228397 4.000723 4.047446 4.150607 20 C 4.033784 4.029474 3.149499 3.608404 4.774215 21 O 4.172626 4.108888 4.056204 4.148787 4.678332 22 O 4.870529 5.082147 3.727566 4.191262 5.573270 23 O 4.282030 3.821611 5.071017 4.910302 4.507813 6 7 8 9 10 6 H 0.000000 7 C 4.346773 0.000000 8 H 5.360220 1.113386 0.000000 9 C 3.838931 1.519653 2.201789 0.000000 10 H 4.728252 2.195878 2.364442 1.115378 0.000000 11 H 2.460023 3.838505 4.574764 2.707603 3.078015 12 H 4.313385 2.774273 3.153883 3.864719 4.612870 13 C 3.307183 3.443889 3.869844 3.068719 3.356936 14 H 4.237154 3.651522 3.823073 3.125468 3.024759 15 H 3.343646 4.504434 4.968055 4.073936 4.366603 16 C 3.865104 3.108536 3.394912 3.446756 3.882191 17 H 4.895153 3.157068 3.059677 3.664860 3.851428 18 H 4.149466 4.125395 4.418413 4.505697 4.976263 19 C 4.783520 1.504919 2.152034 2.396460 3.161999 20 C 4.069282 2.397887 3.176910 1.508176 2.154344 21 O 4.642185 2.382142 3.131020 2.382056 3.120733 22 O 4.384955 3.598394 4.332891 2.493115 2.870698 23 O 5.613189 2.491866 2.864792 3.597467 4.315490 11 12 13 14 15 11 H 0.000000 12 H 4.819359 0.000000 13 C 2.199303 3.499696 0.000000 14 H 2.535642 4.193392 1.109768 0.000000 15 H 2.503358 4.170005 1.110324 1.792102 0.000000 16 C 3.498746 2.205773 1.534116 2.186356 2.179945 17 H 4.192167 2.535465 2.186598 2.313665 2.921436 18 H 4.167749 2.522164 2.181620 2.917897 2.296097 19 C 4.751980 3.457917 4.767480 5.080720 5.761720 20 C 3.378852 4.778594 4.363933 4.523430 5.255386 21 O 4.520940 4.572883 5.165145 5.443453 6.097087 22 O 3.602569 5.896638 5.076066 5.187449 5.842037 23 O 5.884935 3.706919 5.740350 6.109187 6.707704 16 17 18 19 20 16 C 0.000000 17 H 1.109491 0.000000 18 H 1.110802 1.792390 0.000000 19 C 4.405442 4.552939 5.316076 0.000000 20 C 4.768509 5.094945 5.760467 2.287884 0.000000 21 O 5.186485 5.465879 6.127609 1.398011 1.395036 22 O 5.724501 6.114573 6.682192 3.407563 1.211903 23 O 5.135169 5.225948 5.931468 1.211974 3.405670 21 22 23 21 O 0.000000 22 O 2.227480 0.000000 23 O 2.227657 4.430405 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 1.501630 -0.653603 1.476118 2 6 0 1.445598 -1.309748 0.150838 3 6 0 1.400843 1.291883 0.089509 4 6 0 1.482522 0.693292 1.445725 5 1 0 1.544841 -1.259877 2.378885 6 1 0 1.513810 1.338966 2.321236 7 6 0 -0.523852 -0.774611 -0.884253 8 1 0 -0.573960 -1.204476 -1.910085 9 6 0 -0.506184 0.744933 -0.888770 10 1 0 -0.563468 1.159910 -1.922492 11 1 0 1.390056 2.401891 0.106154 12 1 0 1.431610 -2.416358 0.200841 13 6 0 2.559865 0.753751 -0.761093 14 1 0 2.458697 1.120929 -1.803461 15 1 0 3.511575 1.155085 -0.353664 16 6 0 2.580857 -0.779909 -0.730127 17 1 0 2.481780 -1.192122 -1.755423 18 1 0 3.545493 -1.140414 -0.313722 19 6 0 -1.767057 -1.142505 -0.120133 20 6 0 -1.738463 1.145198 -0.116843 21 8 0 -2.442737 0.011201 0.288342 22 8 0 -2.207393 2.223408 0.176886 23 8 0 -2.269244 -2.206561 0.170509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2549974 0.6708963 0.5417740 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.9535517726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.525877969 A.U. after 17 cycles Convg = 0.5359D-08 -V/T = 2.0043 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 -0.011869663 0.004089077 -0.009601737 2 6 -0.027027877 -0.031255261 -0.001830246 3 6 -0.029421771 0.033033834 -0.003890857 4 6 -0.011961858 -0.004253178 -0.009241165 5 1 -0.003416496 0.009281152 -0.009594350 6 1 -0.003352557 -0.009527874 -0.009419799 7 6 0.038018762 0.014513551 0.008481364 8 1 0.010749440 -0.000095731 0.027405299 9 6 0.040345844 -0.014085987 0.008059649 10 1 0.010990219 -0.000023783 0.028216424 11 1 -0.006179823 -0.022931614 -0.004689515 12 1 -0.006021013 0.022192859 -0.004901611 13 6 0.001240927 0.016529579 -0.026352605 14 1 0.001131116 -0.005734707 0.017308073 15 1 -0.017350646 -0.002944124 -0.007507702 16 6 0.001058798 -0.016806679 -0.026332757 17 1 0.001146054 0.005905659 0.017233138 18 1 -0.017433400 0.002540529 -0.007436576 19 6 -0.029675339 -0.038145963 0.024469730 20 6 -0.029066899 0.038240121 0.025331714 21 8 0.034555782 -0.000144668 -0.010106899 22 8 0.026540902 -0.022887324 -0.013078967 23 8 0.026999494 0.022510533 -0.012520605 ------------------------------------------------------------------- Cartesian Forces: Max 0.040345844 RMS 0.018811672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033973685 RMS 0.009218200 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02032 -0.00437 0.00084 0.00202 0.00514 Eigenvalues --- 0.00775 0.01165 0.01378 0.01431 0.01845 Eigenvalues --- 0.02039 0.02150 0.02261 0.02547 0.02778 Eigenvalues --- 0.03460 0.03488 0.03674 0.03884 0.03998 Eigenvalues --- 0.04247 0.04734 0.05652 0.06874 0.07238 Eigenvalues --- 0.07531 0.07632 0.07752 0.08586 0.08738 Eigenvalues --- 0.08866 0.11813 0.12297 0.12513 0.12850 Eigenvalues --- 0.15249 0.15527 0.16438 0.19481 0.22055 Eigenvalues --- 0.22684 0.22886 0.23722 0.23821 0.25167 Eigenvalues --- 0.25257 0.25720 0.26202 0.27543 0.29072 Eigenvalues --- 0.29367 0.29591 0.30273 0.30537 0.31056 Eigenvalues --- 0.31347 0.35289 0.35390 0.37470 0.41050 Eigenvalues --- 0.54515 0.85609 0.86927 Eigenvectors required to have negative eigenvalues: R4 R9 R5 R16 R10 1 -0.48062 -0.44834 -0.32965 -0.32796 -0.29688 R19 D8 D36 R15 D57 1 -0.29630 0.08671 -0.08346 0.08278 -0.07186 RFO step: Lambda0=4.307828514D-02 Lambda=-6.53552960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.02652207 RMS(Int)= 0.00069412 Iteration 2 RMS(Cart)= 0.00075396 RMS(Int)= 0.00034814 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00034814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79656 -0.01057 0.00000 -0.04433 -0.04402 2.75254 R2 2.54617 -0.00121 0.00000 0.00882 0.00911 2.55528 R3 2.05661 -0.01288 0.00000 -0.00811 -0.00811 2.04850 R4 4.32434 -0.03224 0.00000 0.16175 0.16126 4.48560 R5 5.45640 -0.02754 0.00000 0.11235 0.11251 5.56891 R6 2.09349 -0.01139 0.00000 -0.01689 -0.01704 2.07645 R7 2.89421 -0.00308 0.00000 -0.00987 -0.00949 2.88472 R8 2.80566 -0.01069 0.00000 -0.03451 -0.03456 2.77110 R9 4.18007 -0.03294 0.00000 0.00556 0.00573 4.18580 R10 5.31953 -0.02845 0.00000 -0.04018 -0.04034 5.27919 R11 2.09795 -0.01168 0.00000 -0.01272 -0.01256 2.08539 R12 2.90086 -0.00321 0.00000 -0.00272 -0.00292 2.89795 R13 2.05659 -0.01289 0.00000 -0.00810 -0.00810 2.04848 R14 2.10399 -0.00412 0.00000 -0.01519 -0.01533 2.08866 R15 2.87173 -0.01284 0.00000 -0.05537 -0.05590 2.81583 R16 5.24262 -0.02015 0.00000 0.12868 0.12899 5.37160 R17 2.84389 -0.00796 0.00000 -0.01175 -0.01163 2.83225 R18 2.10776 -0.00410 0.00000 -0.01137 -0.01128 2.09648 R19 5.11663 -0.02075 0.00000 -0.00291 -0.00316 5.11347 R20 2.85004 -0.00788 0.00000 -0.00420 -0.00430 2.84574 R21 2.09716 -0.01817 0.00000 -0.01452 -0.01452 2.08264 R22 2.09821 -0.01854 0.00000 -0.01375 -0.01375 2.08446 R23 2.89906 0.01294 0.00000 0.01270 0.01297 2.91203 R24 2.09663 -0.01814 0.00000 -0.01504 -0.01504 2.08160 R25 2.09911 -0.01856 0.00000 -0.01281 -0.01281 2.08630 R26 2.64186 -0.00490 0.00000 0.00148 0.00152 2.64338 R27 2.29030 -0.03389 0.00000 -0.01116 -0.01116 2.27914 R28 2.63624 -0.00506 0.00000 -0.00547 -0.00556 2.63068 R29 2.29016 -0.03397 0.00000 -0.01136 -0.01136 2.27881 A1 2.00698 0.00414 0.00000 0.01262 0.01269 2.01967 A2 2.09135 0.00040 0.00000 0.00258 0.00246 2.09381 A3 2.18481 -0.00452 0.00000 -0.01536 -0.01545 2.16936 A4 1.91132 -0.01113 0.00000 -0.04051 -0.04000 1.87132 A5 2.27775 -0.01035 0.00000 -0.04840 -0.04787 2.22987 A6 1.98553 0.00404 0.00000 0.02665 0.02539 2.01092 A7 1.91099 0.01002 0.00000 0.03804 0.03615 1.94714 A8 1.87220 -0.00949 0.00000 -0.04745 -0.04682 1.82538 A9 1.63064 0.00620 0.00000 -0.00409 -0.00370 1.62693 A10 1.66622 -0.00828 0.00000 -0.03913 -0.03891 1.62731 A11 1.96156 -0.00485 0.00000 0.01926 0.01785 1.97941 A12 1.93021 -0.01110 0.00000 -0.02079 -0.02022 1.91000 A13 2.30823 -0.01017 0.00000 -0.01579 -0.01540 2.29282 A14 1.97137 0.00399 0.00000 0.01170 0.01166 1.98303 A15 1.90000 0.01014 0.00000 0.02564 0.02452 1.92452 A16 1.89567 -0.00951 0.00000 -0.02309 -0.02271 1.87296 A17 1.62163 0.00615 0.00000 -0.01093 -0.01091 1.61072 A18 1.68543 -0.00818 0.00000 -0.01881 -0.01853 1.66690 A19 1.94566 -0.00470 0.00000 0.00311 0.00305 1.94872 A20 2.00912 0.00409 0.00000 0.01511 0.01486 2.02397 A21 2.18282 -0.00447 0.00000 -0.01739 -0.01733 2.16549 A22 2.09122 0.00040 0.00000 0.00214 0.00221 2.09342 A23 1.79792 0.00453 0.00000 -0.01198 -0.01233 1.78559 A24 2.00880 -0.01259 0.00000 -0.02444 -0.02415 1.98465 A25 1.96475 0.00127 0.00000 0.02488 0.02445 1.98920 A26 1.73515 0.00130 0.00000 -0.01235 -0.01200 1.72315 A27 1.91374 -0.00130 0.00000 0.01908 0.01831 1.93204 A28 2.19531 0.00288 0.00000 -0.02512 -0.02521 2.17010 A29 1.82922 0.00518 0.00000 0.01233 0.01209 1.84131 A30 1.81215 -0.01088 0.00000 -0.01626 -0.01631 1.79584 A31 1.82963 0.00497 0.00000 0.02649 0.02631 1.85594 A32 1.99592 -0.01281 0.00000 -0.03864 -0.03877 1.95714 A33 1.95431 0.00121 0.00000 0.01377 0.01343 1.96774 A34 2.23823 0.00326 0.00000 0.02422 0.02411 2.26234 A35 1.82798 0.00515 0.00000 0.01035 0.01078 1.83876 A36 1.72019 0.00103 0.00000 -0.03014 -0.02996 1.69024 A37 1.91097 -0.00130 0.00000 0.01559 0.01494 1.92591 A38 1.79439 -0.01098 0.00000 -0.03554 -0.03562 1.75877 A39 1.91309 0.00161 0.00000 0.00178 0.00197 1.91506 A40 1.89350 -0.00372 0.00000 -0.00674 -0.00662 1.88688 A41 1.92794 -0.00007 0.00000 0.00803 0.00745 1.93539 A42 1.87885 -0.00026 0.00000 -0.00005 -0.00014 1.87871 A43 1.92940 0.00234 0.00000 0.00200 0.00226 1.93166 A44 1.92007 -0.00001 0.00000 -0.00540 -0.00534 1.91472 A45 1.92550 0.00005 0.00000 0.00575 0.00577 1.93127 A46 1.91435 0.00156 0.00000 0.00338 0.00328 1.91763 A47 1.89210 -0.00376 0.00000 -0.00886 -0.00880 1.88330 A48 1.93002 0.00233 0.00000 0.00275 0.00284 1.93286 A49 1.92186 -0.00005 0.00000 -0.00338 -0.00352 1.91834 A50 1.87905 -0.00026 0.00000 -0.00001 0.00001 1.87905 A51 1.92397 -0.01167 0.00000 -0.01323 -0.01312 1.91085 A52 2.31677 -0.01200 0.00000 -0.00422 -0.00428 2.31249 A53 2.04227 0.02367 0.00000 0.01754 0.01748 2.05975 A54 1.92348 -0.01165 0.00000 -0.01349 -0.01369 1.90978 A55 2.31356 -0.01207 0.00000 -0.00830 -0.00820 2.30536 A56 2.04594 0.02372 0.00000 0.02185 0.02196 2.06790 A57 1.91980 0.01302 0.00000 0.00417 0.00404 1.92385 D1 -1.08714 0.00085 0.00000 0.00903 0.00882 -1.07832 D2 -1.06006 -0.00139 0.00000 0.00696 0.00681 -1.05325 D3 -3.11114 -0.00650 0.00000 0.02734 0.02789 -3.08326 D4 0.96110 -0.01127 0.00000 -0.04981 -0.05058 0.91052 D5 2.04521 0.00292 0.00000 -0.00851 -0.00875 2.03646 D6 2.07229 0.00068 0.00000 -0.01059 -0.01076 2.06153 D7 0.02120 -0.00442 0.00000 0.00980 0.01032 0.03152 D8 -2.18974 -0.00920 0.00000 -0.06736 -0.06815 -2.25789 D9 0.00573 -0.00007 0.00000 0.00675 0.00642 0.01215 D10 3.13828 0.00222 0.00000 -0.01097 -0.01089 3.12739 D11 -3.12605 -0.00230 0.00000 0.02525 0.02472 -3.10132 D12 0.00651 -0.00001 0.00000 0.00754 0.00741 0.01392 D13 0.97373 -0.00160 0.00000 -0.01233 -0.01178 0.96195 D14 -1.00627 -0.00481 0.00000 -0.00861 -0.00816 -1.01442 D15 -1.09870 -0.00201 0.00000 -0.00826 -0.00878 -1.10748 D16 -3.07870 -0.00523 0.00000 -0.00455 -0.00516 -3.08386 D17 -0.91288 0.01278 0.00000 0.05240 0.05315 -0.85973 D18 -3.04305 0.00880 0.00000 0.04297 0.04357 -2.99948 D19 1.19284 0.01039 0.00000 0.04618 0.04679 1.23963 D20 1.15976 -0.00046 0.00000 -0.00236 -0.00228 1.15748 D21 -0.97040 -0.00444 0.00000 -0.01179 -0.01186 -0.98227 D22 -3.01770 -0.00285 0.00000 -0.00859 -0.00864 -3.02634 D23 1.47045 0.00063 0.00000 -0.00920 -0.00906 1.46139 D24 -0.65972 -0.00334 0.00000 -0.01864 -0.01864 -0.67836 D25 -2.70701 -0.00175 0.00000 -0.01543 -0.01542 -2.72243 D26 -3.13735 0.00320 0.00000 -0.02757 -0.02781 3.11802 D27 1.01567 -0.00077 0.00000 -0.03701 -0.03739 0.97828 D28 -1.03162 0.00082 0.00000 -0.03380 -0.03418 -1.06580 D29 1.11348 -0.00086 0.00000 0.01607 0.01638 1.12986 D30 -2.01958 -0.00299 0.00000 0.03291 0.03304 -1.98654 D31 1.09630 0.00142 0.00000 0.02798 0.02770 1.12400 D32 -2.03676 -0.00072 0.00000 0.04482 0.04436 -1.99241 D33 -3.13897 0.00688 0.00000 0.00955 0.00969 -3.12928 D34 0.01116 0.00475 0.00000 0.02638 0.02635 0.03751 D35 -0.96790 0.01118 0.00000 0.04096 0.04144 -0.92646 D36 2.18222 0.00905 0.00000 0.05779 0.05810 2.24032 D37 -0.99168 0.00194 0.00000 -0.00422 -0.00404 -0.99572 D38 1.00015 0.00488 0.00000 0.00548 0.00518 1.00533 D39 1.09232 0.00181 0.00000 0.00039 0.00028 1.09261 D40 3.08415 0.00474 0.00000 0.01008 0.00951 3.09366 D41 3.05275 -0.00866 0.00000 -0.03117 -0.03133 3.02142 D42 -1.18328 -0.01021 0.00000 -0.03410 -0.03419 -1.21746 D43 0.92261 -0.01262 0.00000 -0.04011 -0.04043 0.88218 D44 0.94995 0.00444 0.00000 -0.00744 -0.00754 0.94241 D45 2.99710 0.00289 0.00000 -0.01036 -0.01039 2.98671 D46 -1.18020 0.00048 0.00000 -0.01637 -0.01664 -1.19683 D47 0.62696 0.00312 0.00000 -0.01452 -0.01445 0.61251 D48 2.67411 0.00157 0.00000 -0.01744 -0.01730 2.65681 D49 -1.50319 -0.00083 0.00000 -0.02345 -0.02355 -1.52673 D50 -1.04427 0.00051 0.00000 0.00452 0.00448 -1.03979 D51 1.00288 -0.00104 0.00000 0.00160 0.00163 1.00451 D52 3.10877 -0.00345 0.00000 -0.00441 -0.00462 3.10415 D53 0.00595 0.00004 0.00000 0.00596 0.00593 0.01188 D54 2.11289 0.00770 0.00000 0.00064 0.00054 2.11344 D55 -0.00749 0.00153 0.00000 0.00936 0.00935 0.00186 D56 -2.10095 0.00987 0.00000 0.03268 0.03261 -2.06834 D57 -2.09075 -0.00750 0.00000 0.02254 0.02280 -2.06796 D58 0.01619 0.00016 0.00000 0.01722 0.01740 0.03359 D59 -2.10420 -0.00601 0.00000 0.02594 0.02621 -2.07799 D60 2.08553 0.00233 0.00000 0.04926 0.04947 2.13500 D61 0.02457 -0.00145 0.00000 0.00759 0.00753 0.03210 D62 2.13152 0.00620 0.00000 0.00227 0.00213 2.13365 D63 0.01113 0.00004 0.00000 0.01099 0.01094 0.02207 D64 -2.08233 0.00838 0.00000 0.03431 0.03420 -2.04812 D65 2.11351 -0.00983 0.00000 -0.02146 -0.02146 2.09205 D66 -2.06273 -0.00217 0.00000 -0.02679 -0.02685 -2.08958 D67 2.10007 -0.00833 0.00000 -0.01807 -0.01804 2.08202 D68 0.00661 0.00000 0.00000 0.00525 0.00522 0.01183 D69 1.96977 0.00208 0.00000 -0.02703 -0.02730 1.94247 D70 -1.19350 0.00249 0.00000 -0.02145 -0.02172 -1.21523 D71 -2.10481 -0.00432 0.00000 -0.05504 -0.05517 -2.15999 D72 1.01510 -0.00391 0.00000 -0.04946 -0.04960 0.96550 D73 0.00811 -0.00053 0.00000 -0.00850 -0.00833 -0.00022 D74 3.12802 -0.00012 0.00000 -0.00291 -0.00276 3.12526 D75 2.33750 -0.00055 0.00000 -0.04085 -0.04080 2.29670 D76 -0.82577 -0.00014 0.00000 -0.03527 -0.03522 -0.86100 D77 -2.01232 -0.00222 0.00000 -0.01971 -0.01922 -2.03155 D78 1.15259 -0.00271 0.00000 -0.02349 -0.02314 1.12945 D79 -0.01952 0.00062 0.00000 -0.00048 -0.00049 -0.02001 D80 -3.13780 0.00014 0.00000 -0.00426 -0.00441 3.14098 D81 2.07894 0.00428 0.00000 0.02951 0.02975 2.10869 D82 -1.03934 0.00379 0.00000 0.02573 0.02584 -1.01350 D83 -2.38861 0.00036 0.00000 -0.01386 -0.01383 -2.40244 D84 0.77630 -0.00012 0.00000 -0.01764 -0.01774 0.75855 D85 -0.00872 -0.00002 0.00000 -0.01036 -0.01022 -0.01894 D86 2.11218 0.00352 0.00000 -0.00043 -0.00027 2.11191 D87 -2.09653 0.00463 0.00000 -0.00086 -0.00071 -2.09724 D88 -2.12923 -0.00356 0.00000 -0.01930 -0.01928 -2.14851 D89 -0.00834 -0.00002 0.00000 -0.00938 -0.00933 -0.01767 D90 2.06614 0.00109 0.00000 -0.00980 -0.00977 2.05637 D91 2.08123 -0.00469 0.00000 -0.01709 -0.01716 2.06407 D92 -2.08107 -0.00115 0.00000 -0.00717 -0.00721 -2.08827 D93 -0.00659 -0.00004 0.00000 -0.00759 -0.00765 -0.01423 D94 -0.02104 0.00076 0.00000 0.00848 0.00827 -0.01277 D95 3.13842 0.00083 0.00000 0.00411 0.00385 -3.14091 D96 0.02555 -0.00081 0.00000 -0.00502 -0.00493 0.02061 D97 -3.13536 -0.00086 0.00000 -0.00225 -0.00200 -3.13736 Item Value Threshold Converged? Maximum Force 0.033974 0.000450 NO RMS Force 0.009218 0.000300 NO Maximum Displacement 0.147006 0.001800 NO RMS Displacement 0.026460 0.001200 NO Predicted change in Energy=-6.523059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260396 -0.763167 1.657140 2 6 0 1.440380 -1.419401 0.369278 3 6 0 1.358530 1.204862 0.303518 4 6 0 1.226049 0.588265 1.627374 5 1 0 1.139109 -1.357608 2.555490 6 1 0 1.085822 1.211654 2.503045 7 6 0 -0.420771 -0.835230 -0.983203 8 1 0 -0.308620 -1.260513 -1.997198 9 6 0 -0.386827 0.653943 -0.944111 10 1 0 -0.287244 1.107288 -1.951758 11 1 0 1.337799 2.307990 0.325484 12 1 0 1.409655 -2.517481 0.395035 13 6 0 2.611380 0.676463 -0.405612 14 1 0 2.636729 1.048749 -1.442604 15 1 0 3.496055 1.079118 0.115860 16 6 0 2.649137 -0.863832 -0.379412 17 1 0 2.675359 -1.270935 -1.402620 18 1 0 3.559187 -1.208847 0.141781 19 6 0 -1.741812 -1.221443 -0.389922 20 6 0 -1.689576 1.065970 -0.311007 21 8 0 -2.444075 -0.068255 -0.024310 22 8 0 -2.154860 2.147352 -0.049661 23 8 0 -2.269692 -2.289514 -0.202406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456580 0.000000 3 C 2.390619 2.626362 0.000000 4 C 1.352196 2.378963 1.466402 0.000000 5 H 1.084022 2.207737 3.418445 2.157633 0.000000 6 H 2.155447 3.406042 2.216378 1.084010 2.570350 7 C 3.130963 2.373677 2.997255 3.399039 3.902365 8 H 4.007911 2.946940 3.761749 4.348644 4.778317 9 C 3.389402 3.059809 2.215030 3.036151 4.315324 10 H 4.349475 3.841360 2.793629 3.920411 5.331555 11 H 3.348328 3.729059 1.103541 2.159828 4.295231 12 H 2.166289 1.098812 3.723819 3.346346 2.466996 13 C 2.855282 2.522764 1.533527 2.461697 3.882415 14 H 3.845224 3.287238 2.169587 3.409814 4.900834 15 H 3.281421 3.245399 2.149428 2.771017 4.176675 16 C 2.467038 1.526527 2.532105 2.856739 3.337311 17 H 3.409117 2.164911 3.282457 3.839009 4.246671 18 H 2.789154 2.141362 3.270327 3.298504 3.421242 19 C 3.662477 3.277487 3.997491 4.019045 4.122341 20 C 3.990197 4.054192 3.112536 3.533608 4.700211 21 O 4.127140 4.131525 4.023444 4.077853 4.599674 22 O 4.800861 5.081632 3.654713 4.083349 5.470080 23 O 4.271905 3.853383 5.062669 4.883638 4.482674 6 7 8 9 10 6 H 0.000000 7 C 4.314334 0.000000 8 H 5.320551 1.105274 0.000000 9 C 3.789804 1.490073 2.186379 0.000000 10 H 4.662775 2.174696 2.368333 1.109411 0.000000 11 H 2.450962 3.832109 4.565058 2.705933 3.044385 12 H 4.295932 2.842529 3.202377 3.883116 4.639597 13 C 3.327768 3.436971 3.848561 3.046265 3.313336 14 H 4.242640 3.620599 3.783562 3.089702 2.968549 15 H 3.394913 4.496019 4.941096 4.047355 4.311518 16 C 3.880741 3.128853 3.394542 3.440873 3.870391 17 H 4.893271 3.154644 3.042657 3.645871 3.838557 18 H 4.189502 4.152740 4.420162 4.496685 4.954030 19 C 4.720671 1.498763 2.153811 2.379114 3.158811 20 C 3.955116 2.382493 3.187915 1.505902 2.158775 21 O 4.526131 2.366745 3.142282 2.366406 3.122320 22 O 4.230113 3.574123 4.337631 2.481179 2.861415 23 O 5.553119 2.478527 2.850601 3.572009 4.304486 11 12 13 14 15 11 H 0.000000 12 H 4.826507 0.000000 13 C 2.195083 3.505204 0.000000 14 H 2.529633 4.195310 1.102086 0.000000 15 H 2.492416 4.167316 1.103047 1.779936 0.000000 16 C 3.503847 2.206952 1.540981 2.188264 2.176607 17 H 4.193342 2.527340 2.188716 2.320351 2.915832 18 H 4.163707 2.529258 2.179993 2.908255 2.288983 19 C 4.738428 3.496802 4.748955 5.043167 5.743139 20 C 3.333576 4.790078 4.319593 4.471882 5.203186 21 O 4.480119 4.585389 5.124219 5.392016 6.051550 22 O 3.516419 5.887630 5.000726 5.109456 5.753377 23 O 5.867683 3.734502 5.715171 6.062596 6.685269 16 17 18 19 20 16 C 0.000000 17 H 1.101534 0.000000 18 H 1.104023 1.780500 0.000000 19 C 4.405500 4.532043 5.327613 0.000000 20 C 4.749026 5.070050 5.738407 2.289369 0.000000 21 O 5.167190 5.436432 6.112912 1.398816 1.392096 22 O 5.679292 6.070107 6.629559 3.411036 1.205893 23 O 5.124333 5.189562 5.938193 1.206067 3.406993 21 22 23 21 O 0.000000 22 O 2.234548 0.000000 23 O 2.235200 4.440980 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 1.474613 -0.636553 1.487879 2 6 0 1.480809 -1.328265 0.206036 3 6 0 1.389828 1.293480 0.079746 4 6 0 1.436042 0.713669 1.425858 5 1 0 1.474939 -1.205863 2.410370 6 1 0 1.414069 1.361173 2.294957 7 6 0 -0.544906 -0.775114 -0.900692 8 1 0 -0.569357 -1.228268 -1.908504 9 6 0 -0.506637 0.714452 -0.907426 10 1 0 -0.543048 1.139808 -1.931408 11 1 0 1.371777 2.396859 0.073971 12 1 0 1.454255 -2.425128 0.265834 13 6 0 2.536665 0.741828 -0.775911 14 1 0 2.422792 1.085599 -1.816799 15 1 0 3.483031 1.155659 -0.388808 16 6 0 2.578215 -0.797294 -0.712690 17 1 0 2.467368 -1.232245 -1.718626 18 1 0 3.549993 -1.130942 -0.308717 19 6 0 -1.774461 -1.140666 -0.125542 20 6 0 -1.713056 1.147864 -0.117207 21 8 0 -2.421916 0.024362 0.298956 22 8 0 -2.139597 2.237494 0.174255 23 8 0 -2.272049 -2.201488 0.160219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2497611 0.6799661 0.5475595 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.1978045782 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.532702448 A.U. after 15 cycles Convg = 0.3269D-08 -V/T = 2.0039 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 -0.009417856 0.001800968 -0.009731304 2 6 -0.021053120 -0.024172821 -0.000438642 3 6 -0.025824361 0.026972689 -0.004478934 4 6 -0.009238861 -0.002030844 -0.009256322 5 1 -0.004234925 0.006955793 -0.007560725 6 1 -0.004101280 -0.007403303 -0.007269357 7 6 0.030459058 0.012603536 0.006510058 8 1 0.011146284 -0.001376594 0.023947417 9 6 0.035121126 -0.010806377 0.005532853 10 1 0.011592785 0.001105234 0.025741163 11 1 -0.006216064 -0.018888849 -0.004194690 12 1 -0.005639099 0.017188921 -0.004349520 13 6 -0.001293714 0.010900741 -0.022171216 14 1 0.001217275 -0.004473525 0.012830856 15 1 -0.013240632 -0.002023245 -0.005420136 16 6 -0.001934375 -0.011455068 -0.022470061 17 1 0.001262369 0.004651457 0.012711034 18 1 -0.013380332 0.001415206 -0.005319477 19 6 -0.020323318 -0.028932932 0.021190290 20 6 -0.019805304 0.028691214 0.022006033 21 8 0.026699287 -0.000267740 -0.006939248 22 8 0.018848335 -0.016622988 -0.010725839 23 8 0.019356723 0.016168528 -0.010144232 ------------------------------------------------------------------- Cartesian Forces: Max 0.035121126 RMS 0.014990556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029152468 RMS 0.007587059 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02688 -0.00263 0.00084 0.00202 0.00523 Eigenvalues --- 0.00774 0.01174 0.01378 0.01422 0.01843 Eigenvalues --- 0.02036 0.02148 0.02183 0.02543 0.02772 Eigenvalues --- 0.03457 0.03490 0.03670 0.03883 0.03997 Eigenvalues --- 0.04240 0.04728 0.05580 0.06857 0.07223 Eigenvalues --- 0.07517 0.07614 0.07750 0.08514 0.08725 Eigenvalues --- 0.08831 0.11810 0.12275 0.12506 0.12836 Eigenvalues --- 0.15221 0.15509 0.16433 0.19459 0.22023 Eigenvalues --- 0.22677 0.22877 0.23718 0.23809 0.25160 Eigenvalues --- 0.25235 0.25716 0.26176 0.27523 0.29066 Eigenvalues --- 0.29367 0.29587 0.30271 0.30537 0.31057 Eigenvalues --- 0.31347 0.35289 0.35390 0.37469 0.41043 Eigenvalues --- 0.54368 0.85609 0.86923 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.48454 0.42941 0.33322 0.32068 0.27415 R10 D8 D36 R15 D60 1 0.25959 -0.10039 0.09344 -0.08959 0.08368 RFO step: Lambda0=2.966943430D-02 Lambda=-5.73390487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.03005525 RMS(Int)= 0.00078827 Iteration 2 RMS(Cart)= 0.00083332 RMS(Int)= 0.00038906 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00038906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75254 -0.00911 0.00000 -0.04646 -0.04618 2.70636 R2 2.55528 0.00105 0.00000 0.01376 0.01406 2.56934 R3 2.04850 -0.00961 0.00000 -0.00636 -0.00636 2.04215 R4 4.48560 -0.02785 0.00000 0.15037 0.14981 4.63541 R5 5.56891 -0.02420 0.00000 0.09538 0.09557 5.66448 R6 2.07645 -0.00830 0.00000 -0.01365 -0.01371 2.06274 R7 2.88472 -0.00190 0.00000 -0.00850 -0.00809 2.87663 R8 2.77110 -0.00938 0.00000 -0.03685 -0.03687 2.73423 R9 4.18580 -0.02915 0.00000 -0.02227 -0.02205 4.16375 R10 5.27919 -0.02599 0.00000 -0.07770 -0.07783 5.20137 R11 2.08539 -0.00895 0.00000 -0.01086 -0.01070 2.07469 R12 2.89795 -0.00213 0.00000 -0.00167 -0.00189 2.89606 R13 2.04848 -0.00960 0.00000 -0.00624 -0.00624 2.04224 R14 2.08866 -0.00305 0.00000 -0.01492 -0.01504 2.07363 R15 2.81583 -0.01094 0.00000 -0.05536 -0.05583 2.76000 R16 5.37160 -0.01706 0.00000 0.12157 0.12178 5.49338 R17 2.83225 -0.00580 0.00000 -0.01172 -0.01157 2.82068 R18 2.09648 -0.00328 0.00000 -0.01190 -0.01184 2.08465 R19 5.11347 -0.01850 0.00000 -0.02974 -0.02998 5.08349 R20 2.84574 -0.00563 0.00000 -0.00231 -0.00242 2.84332 R21 2.08264 -0.01356 0.00000 -0.01100 -0.01100 2.07164 R22 2.08446 -0.01392 0.00000 -0.01085 -0.01085 2.07361 R23 2.91203 0.01020 0.00000 0.01106 0.01132 2.92335 R24 2.08160 -0.01350 0.00000 -0.01147 -0.01147 2.07012 R25 2.08630 -0.01398 0.00000 -0.00997 -0.00997 2.07633 R26 2.64338 -0.00354 0.00000 0.00306 0.00307 2.64645 R27 2.27914 -0.02437 0.00000 -0.00818 -0.00818 2.27095 R28 2.63068 -0.00381 0.00000 -0.00557 -0.00571 2.62497 R29 2.27881 -0.02450 0.00000 -0.00839 -0.00839 2.27042 A1 2.01967 0.00332 0.00000 0.01207 0.01207 2.03174 A2 2.09381 0.00042 0.00000 0.00272 0.00263 2.09644 A3 2.16936 -0.00371 0.00000 -0.01523 -0.01528 2.15408 A4 1.87132 -0.00950 0.00000 -0.04306 -0.04243 1.82889 A5 2.22987 -0.00866 0.00000 -0.04892 -0.04840 2.18147 A6 2.01092 0.00335 0.00000 0.02499 0.02350 2.03442 A7 1.94714 0.00810 0.00000 0.03862 0.03649 1.98363 A8 1.82538 -0.00832 0.00000 -0.05084 -0.05013 1.77525 A9 1.62693 0.00507 0.00000 -0.00475 -0.00431 1.62263 A10 1.62731 -0.00742 0.00000 -0.04401 -0.04365 1.58366 A11 1.97941 -0.00376 0.00000 0.01801 0.01635 1.99576 A12 1.91000 -0.00939 0.00000 -0.02038 -0.01974 1.89026 A13 2.29282 -0.00831 0.00000 -0.01204 -0.01160 2.28123 A14 1.98303 0.00330 0.00000 0.01097 0.01087 1.99390 A15 1.92452 0.00825 0.00000 0.02547 0.02426 1.94878 A16 1.87296 -0.00830 0.00000 -0.02379 -0.02339 1.84957 A17 1.61072 0.00488 0.00000 -0.01450 -0.01446 1.59626 A18 1.66690 -0.00717 0.00000 -0.02083 -0.02054 1.64636 A19 1.94872 -0.00340 0.00000 0.00431 0.00427 1.95299 A20 2.02397 0.00336 0.00000 0.01486 0.01459 2.03856 A21 2.16549 -0.00366 0.00000 -0.01710 -0.01703 2.14846 A22 2.09342 0.00034 0.00000 0.00182 0.00190 2.09532 A23 1.78559 0.00379 0.00000 -0.01353 -0.01389 1.77170 A24 1.98465 -0.01103 0.00000 -0.02793 -0.02766 1.95699 A25 1.98920 0.00137 0.00000 0.02802 0.02742 2.01662 A26 1.72315 0.00063 0.00000 -0.01744 -0.01698 1.70617 A27 1.93204 -0.00065 0.00000 0.02266 0.02162 1.95366 A28 2.17010 0.00271 0.00000 -0.02489 -0.02504 2.14506 A29 1.84131 0.00418 0.00000 0.01248 0.01215 1.85346 A30 1.79584 -0.00970 0.00000 -0.02060 -0.02063 1.77521 A31 1.85594 0.00446 0.00000 0.02921 0.02901 1.88495 A32 1.95714 -0.01131 0.00000 -0.04166 -0.04177 1.91538 A33 1.96774 0.00130 0.00000 0.01677 0.01633 1.98407 A34 2.26234 0.00329 0.00000 0.02971 0.02959 2.29193 A35 1.83876 0.00410 0.00000 0.00950 0.00996 1.84872 A36 1.69024 0.00018 0.00000 -0.03846 -0.03817 1.65206 A37 1.92591 -0.00065 0.00000 0.01898 0.01817 1.94408 A38 1.75877 -0.00975 0.00000 -0.03911 -0.03913 1.71964 A39 1.91506 0.00136 0.00000 0.00202 0.00224 1.91730 A40 1.88688 -0.00302 0.00000 -0.00576 -0.00563 1.88125 A41 1.93539 0.00006 0.00000 0.00750 0.00685 1.94224 A42 1.87871 -0.00018 0.00000 -0.00029 -0.00039 1.87833 A43 1.93166 0.00188 0.00000 0.00195 0.00222 1.93389 A44 1.91472 -0.00022 0.00000 -0.00587 -0.00578 1.90894 A45 1.93127 0.00024 0.00000 0.00610 0.00610 1.93737 A46 1.91763 0.00130 0.00000 0.00361 0.00350 1.92113 A47 1.88330 -0.00310 0.00000 -0.00881 -0.00874 1.87456 A48 1.93286 0.00188 0.00000 0.00299 0.00306 1.93592 A49 1.91834 -0.00027 0.00000 -0.00391 -0.00403 1.91431 A50 1.87905 -0.00019 0.00000 -0.00049 -0.00047 1.87858 A51 1.91085 -0.00902 0.00000 -0.01205 -0.01187 1.89898 A52 2.31249 -0.00906 0.00000 -0.00217 -0.00226 2.31022 A53 2.05975 0.01808 0.00000 0.01427 0.01418 2.07393 A54 1.90978 -0.00899 0.00000 -0.01205 -0.01224 1.89754 A55 2.30536 -0.00922 0.00000 -0.00752 -0.00743 2.29793 A56 2.06790 0.01822 0.00000 0.01965 0.01974 2.08764 A57 1.92385 0.00975 0.00000 0.00211 0.00198 1.92582 D1 -1.07832 0.00059 0.00000 0.00884 0.00870 -1.06961 D2 -1.05325 -0.00129 0.00000 0.00618 0.00609 -1.04716 D3 -3.08326 -0.00500 0.00000 0.03060 0.03115 -3.05211 D4 0.91052 -0.01056 0.00000 -0.05644 -0.05723 0.85329 D5 2.03646 0.00197 0.00000 -0.00877 -0.00896 2.02750 D6 2.06153 0.00008 0.00000 -0.01143 -0.01157 2.04996 D7 0.03152 -0.00363 0.00000 0.01299 0.01349 0.04501 D8 -2.25789 -0.00919 0.00000 -0.07405 -0.07489 -2.33278 D9 0.01215 -0.00004 0.00000 0.00839 0.00803 0.02018 D10 3.12739 0.00151 0.00000 -0.00973 -0.00969 3.11770 D11 -3.10132 -0.00156 0.00000 0.02652 0.02601 -3.07532 D12 0.01392 0.00000 0.00000 0.00840 0.00828 0.02220 D13 0.96195 -0.00098 0.00000 -0.01120 -0.01053 0.95142 D14 -1.01442 -0.00334 0.00000 -0.00619 -0.00567 -1.02009 D15 -1.10748 -0.00173 0.00000 -0.01027 -0.01085 -1.11833 D16 -3.08386 -0.00409 0.00000 -0.00527 -0.00599 -3.08984 D17 -0.85973 0.01149 0.00000 0.05797 0.05878 -0.80096 D18 -2.99948 0.00807 0.00000 0.04767 0.04835 -2.95113 D19 1.23963 0.00936 0.00000 0.05131 0.05199 1.29162 D20 1.15748 -0.00050 0.00000 -0.00285 -0.00282 1.15466 D21 -0.98227 -0.00391 0.00000 -0.01315 -0.01325 -0.99551 D22 -3.02634 -0.00263 0.00000 -0.00951 -0.00960 -3.03595 D23 1.46139 0.00062 0.00000 -0.00785 -0.00780 1.45358 D24 -0.67836 -0.00280 0.00000 -0.01816 -0.01824 -0.69659 D25 -2.72243 -0.00151 0.00000 -0.01452 -0.01459 -2.73702 D26 3.11802 0.00255 0.00000 -0.03069 -0.03091 3.08711 D27 0.97828 -0.00087 0.00000 -0.04099 -0.04134 0.93694 D28 -1.06580 0.00042 0.00000 -0.03736 -0.03770 -1.10349 D29 1.12986 -0.00060 0.00000 0.01738 0.01769 1.14755 D30 -1.98654 -0.00202 0.00000 0.03502 0.03516 -1.95138 D31 1.12400 0.00137 0.00000 0.03006 0.02975 1.15374 D32 -1.99241 -0.00005 0.00000 0.04770 0.04722 -1.94519 D33 -3.12928 0.00557 0.00000 0.00859 0.00873 -3.12054 D34 0.03751 0.00415 0.00000 0.02623 0.02620 0.06371 D35 -0.92646 0.01029 0.00000 0.04360 0.04405 -0.88241 D36 2.24032 0.00887 0.00000 0.06123 0.06152 2.30184 D37 -0.99572 0.00158 0.00000 -0.00549 -0.00527 -1.00099 D38 1.00533 0.00331 0.00000 0.00164 0.00134 1.00667 D39 1.09261 0.00138 0.00000 -0.00023 -0.00035 1.09226 D40 3.09366 0.00311 0.00000 0.00689 0.00626 3.09992 D41 3.02142 -0.00779 0.00000 -0.03327 -0.03341 2.98801 D42 -1.21746 -0.00899 0.00000 -0.03579 -0.03585 -1.25331 D43 0.88218 -0.01114 0.00000 -0.04213 -0.04241 0.83977 D44 0.94241 0.00382 0.00000 -0.00884 -0.00897 0.93343 D45 2.98671 0.00263 0.00000 -0.01136 -0.01141 2.97529 D46 -1.19683 0.00048 0.00000 -0.01770 -0.01798 -1.21481 D47 0.61251 0.00235 0.00000 -0.01920 -0.01914 0.59337 D48 2.65681 0.00115 0.00000 -0.02172 -0.02158 2.63523 D49 -1.52673 -0.00100 0.00000 -0.02806 -0.02814 -1.55488 D50 -1.03979 0.00040 0.00000 0.00441 0.00438 -1.03541 D51 1.00451 -0.00079 0.00000 0.00189 0.00194 1.00645 D52 3.10415 -0.00294 0.00000 -0.00445 -0.00462 3.09953 D53 0.01188 0.00007 0.00000 0.00674 0.00670 0.01859 D54 2.11344 0.00631 0.00000 -0.00293 -0.00305 2.11038 D55 0.00186 0.00120 0.00000 0.01006 0.01006 0.01192 D56 -2.06834 0.00890 0.00000 0.03589 0.03582 -2.03252 D57 -2.06796 -0.00596 0.00000 0.02847 0.02878 -2.03918 D58 0.03359 0.00028 0.00000 0.01880 0.01902 0.05261 D59 -2.07799 -0.00482 0.00000 0.03179 0.03213 -2.04586 D60 2.13500 0.00287 0.00000 0.05762 0.05790 2.19290 D61 0.03210 -0.00108 0.00000 0.00869 0.00859 0.04069 D62 2.13365 0.00516 0.00000 -0.00097 -0.00117 2.13249 D63 0.02207 0.00005 0.00000 0.01201 0.01195 0.03402 D64 -2.04812 0.00775 0.00000 0.03784 0.03771 -2.01042 D65 2.09205 -0.00886 0.00000 -0.02527 -0.02532 2.06674 D66 -2.08958 -0.00262 0.00000 -0.03494 -0.03507 -2.12465 D67 2.08202 -0.00773 0.00000 -0.02195 -0.02196 2.06006 D68 0.01183 -0.00003 0.00000 0.00388 0.00380 0.01563 D69 1.94247 0.00131 0.00000 -0.02660 -0.02687 1.91560 D70 -1.21523 0.00165 0.00000 -0.02194 -0.02220 -1.23743 D71 -2.15999 -0.00440 0.00000 -0.06007 -0.06031 -2.22029 D72 0.96550 -0.00406 0.00000 -0.05541 -0.05563 0.90987 D73 -0.00022 -0.00044 0.00000 -0.00465 -0.00446 -0.00469 D74 3.12526 -0.00011 0.00000 0.00001 0.00021 3.12547 D75 2.29670 -0.00052 0.00000 -0.03885 -0.03882 2.25788 D76 -0.86100 -0.00018 0.00000 -0.03419 -0.03415 -0.89514 D77 -2.03155 -0.00144 0.00000 -0.02139 -0.02094 -2.05248 D78 1.12945 -0.00201 0.00000 -0.02653 -0.02620 1.10324 D79 -0.02001 0.00063 0.00000 -0.00183 -0.00184 -0.02185 D80 3.14098 0.00006 0.00000 -0.00698 -0.00711 3.13388 D81 2.10869 0.00433 0.00000 0.03465 0.03496 2.14365 D82 -1.01350 0.00375 0.00000 0.02951 0.02969 -0.98381 D83 -2.40244 0.00027 0.00000 -0.01886 -0.01888 -2.42132 D84 0.75855 -0.00030 0.00000 -0.02401 -0.02415 0.73440 D85 -0.01894 -0.00007 0.00000 -0.01184 -0.01169 -0.03063 D86 2.11191 0.00302 0.00000 -0.00106 -0.00089 2.11101 D87 -2.09724 0.00379 0.00000 -0.00228 -0.00212 -2.09936 D88 -2.14851 -0.00313 0.00000 -0.02087 -0.02084 -2.16935 D89 -0.01767 -0.00003 0.00000 -0.01009 -0.01003 -0.02770 D90 2.05637 0.00073 0.00000 -0.01131 -0.01127 2.04511 D91 2.06407 -0.00392 0.00000 -0.01805 -0.01811 2.04596 D92 -2.08827 -0.00083 0.00000 -0.00726 -0.00730 -2.09558 D93 -0.01423 -0.00006 0.00000 -0.00848 -0.00854 -0.02277 D94 -0.01277 0.00075 0.00000 0.00356 0.00334 -0.00943 D95 -3.14091 0.00072 0.00000 -0.00020 -0.00047 -3.14139 D96 0.02061 -0.00085 0.00000 -0.00120 -0.00110 0.01952 D97 -3.13736 -0.00067 0.00000 0.00286 0.00314 -3.13422 Item Value Threshold Converged? Maximum Force 0.029152 0.000450 NO RMS Force 0.007587 0.000300 NO Maximum Displacement 0.164579 0.001800 NO RMS Displacement 0.030036 0.001200 NO Predicted change in Energy=-9.208547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.245146 -0.767224 1.651255 2 6 0 1.479586 -1.438999 0.408359 3 6 0 1.349930 1.204945 0.303769 4 6 0 1.191074 0.590515 1.604052 5 1 0 1.080957 -1.338409 2.553813 6 1 0 0.998731 1.204019 2.472698 7 6 0 -0.426415 -0.820949 -1.006619 8 1 0 -0.290275 -1.257616 -2.004061 9 6 0 -0.374307 0.637353 -0.945087 10 1 0 -0.255027 1.118390 -1.930638 11 1 0 1.320154 2.302342 0.317084 12 1 0 1.437603 -2.529580 0.427430 13 6 0 2.590314 0.675613 -0.424172 14 1 0 2.597620 1.037758 -1.458867 15 1 0 3.474872 1.087203 0.078057 16 6 0 2.649062 -0.869681 -0.382485 17 1 0 2.657654 -1.288243 -1.394795 18 1 0 3.572401 -1.191518 0.118627 19 6 0 -1.730410 -1.217002 -0.397755 20 6 0 -1.650832 1.068132 -0.275161 21 8 0 -2.409168 -0.060909 0.007176 22 8 0 -2.074729 2.155050 0.011911 23 8 0 -2.251828 -2.285762 -0.224412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432144 0.000000 3 C 2.390847 2.649187 0.000000 4 C 1.359635 2.373152 1.446892 0.000000 5 H 1.080658 2.184490 3.406419 2.152887 0.000000 6 H 2.149718 3.387959 2.197179 1.080707 2.545050 7 C 3.140270 2.452955 2.996125 3.379956 3.900847 8 H 3.994914 2.997512 3.752408 4.316071 4.760359 9 C 3.366966 3.095154 2.203360 2.991776 4.273609 10 H 4.316945 3.875568 2.752445 3.855373 5.284980 11 H 3.347815 3.745848 1.097881 2.145530 4.279630 12 H 2.154225 1.091555 3.737600 3.343682 2.463247 13 C 2.863329 2.529507 1.532528 2.465524 3.899081 14 H 3.841875 3.297098 2.166003 3.399981 4.903879 15 H 3.299323 3.236041 2.140138 2.791253 4.212338 16 C 2.473374 1.522245 2.542197 2.864304 3.361622 17 H 3.397802 2.159151 3.288046 3.830623 4.252057 18 H 2.818703 2.127220 3.273635 3.324582 3.486975 19 C 3.640697 3.317104 3.980761 3.976106 4.078023 20 C 3.932721 4.068467 3.059159 3.440348 4.610553 21 O 4.068892 4.145176 3.977583 3.992006 4.505367 22 O 4.716853 5.070258 3.565974 3.955775 5.350129 23 O 4.248872 3.878254 5.043478 4.844567 4.441111 6 7 8 9 10 6 H 0.000000 7 C 4.270501 0.000000 8 H 5.269019 1.097317 0.000000 9 C 3.726607 1.460529 2.172418 0.000000 10 H 4.579150 2.155045 2.377402 1.103148 0.000000 11 H 2.440553 3.815447 4.544722 2.690067 2.989179 12 H 4.279660 2.906971 3.242777 3.898242 4.661885 13 C 3.347268 3.417542 3.811984 3.010282 3.249840 14 H 4.247504 3.578282 3.729064 3.042474 2.892519 15 H 3.446626 4.476339 4.899973 4.008163 4.236505 16 C 3.895626 3.138547 3.379306 3.424681 3.844859 17 H 4.890899 3.143330 3.010387 3.619799 3.816113 18 H 4.231315 4.170615 4.407997 4.478031 4.917760 19 C 4.642095 1.492641 2.157744 2.361614 3.159199 20 C 3.819604 2.367035 3.201456 1.504622 2.165965 21 O 4.392336 2.353029 3.157038 2.352665 3.128289 22 O 4.050443 3.551185 4.346805 2.471980 2.856480 23 O 5.478969 2.467723 2.841113 3.548106 4.299613 11 12 13 14 15 11 H 0.000000 12 H 4.834608 0.000000 13 C 2.192946 3.511016 0.000000 14 H 2.526874 4.198768 1.096265 0.000000 15 H 2.485258 4.165771 1.097307 1.770353 0.000000 16 C 3.509576 2.208815 1.546972 2.190791 2.173352 17 H 4.196633 2.519911 2.191660 2.327657 2.912024 18 H 4.161617 2.538333 2.178372 2.899716 2.281168 19 C 4.711975 3.527052 4.717133 4.994171 5.712330 20 C 3.271206 4.793287 4.261877 4.410378 5.137896 21 O 4.425928 4.590053 5.071819 5.331442 5.995424 22 O 3.411753 5.869829 4.913403 5.024179 5.651791 23 O 5.839774 3.754496 5.679435 6.007229 6.653080 16 17 18 19 20 16 C 0.000000 17 H 1.095463 0.000000 18 H 1.098747 1.771035 0.000000 19 C 4.393250 4.500474 5.327954 0.000000 20 C 4.717598 5.036778 5.704669 2.289803 0.000000 21 O 5.137280 5.398569 6.088502 1.400440 1.389072 22 O 5.623056 6.019181 6.565134 3.414252 1.201453 23 O 5.103822 5.144691 5.936049 1.201737 3.407694 21 22 23 21 O 0.000000 22 O 2.241060 0.000000 23 O 2.242400 4.450621 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 1.436969 -0.620047 1.499756 2 6 0 1.511511 -1.343948 0.266286 3 6 0 1.369845 1.294061 0.068731 4 6 0 1.377456 0.734846 1.403166 5 1 0 1.388753 -1.152490 2.438905 6 1 0 1.297107 1.384807 2.262830 7 6 0 -0.558791 -0.774732 -0.919812 8 1 0 -0.550541 -1.253041 -1.907363 9 6 0 -0.499160 0.684565 -0.926321 10 1 0 -0.506043 1.123744 -1.938254 11 1 0 1.342098 2.391213 0.039899 12 1 0 1.472197 -2.432563 0.336041 13 6 0 2.507626 0.728372 -0.788062 14 1 0 2.383422 1.047333 -1.829519 15 1 0 3.448869 1.155625 -0.419822 16 6 0 2.571061 -0.814166 -0.689703 17 1 0 2.450908 -1.274312 -1.676551 18 1 0 3.550564 -1.119957 -0.296878 19 6 0 -1.774879 -1.138208 -0.134323 20 6 0 -1.680169 1.149579 -0.118319 21 8 0 -2.396578 0.037297 0.304891 22 8 0 -2.064056 2.249718 0.174624 23 8 0 -2.270135 -2.196051 0.148275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2456538 0.6929356 0.5559236 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 784.3386652136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.542150473 A.U. after 15 cycles Convg = 0.5557D-08 -V/T = 2.0035 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 -0.007108082 -0.000253023 -0.009070378 2 6 -0.014214395 -0.018583253 0.001550818 3 6 -0.020266990 0.021922968 -0.003451276 4 6 -0.006453078 0.000239644 -0.008616756 5 1 -0.005184964 0.005089461 -0.006055750 6 1 -0.004990675 -0.005734273 -0.005687997 7 6 0.021618572 0.011335630 0.003540056 8 1 0.011537108 -0.002706250 0.020621591 9 6 0.027883406 -0.008199449 0.002163578 10 1 0.012185749 0.002304878 0.023254319 11 1 -0.006210958 -0.015261049 -0.003902725 12 1 -0.005033066 0.012864991 -0.003783442 13 6 -0.003142738 0.006281053 -0.018479169 14 1 0.001183187 -0.003511905 0.009217098 15 1 -0.009871461 -0.001189142 -0.003852904 16 6 -0.004340680 -0.007209434 -0.019140857 17 1 0.001232729 0.003632024 0.009092407 18 1 -0.009971148 0.000563291 -0.003782913 19 6 -0.012850106 -0.021964457 0.018714728 20 6 -0.012601259 0.021107199 0.018914388 21 8 0.020336399 -0.000417538 -0.004052106 22 8 0.012937376 -0.011810704 -0.008785761 23 8 0.013325074 0.011499336 -0.008406950 ------------------------------------------------------------------- Cartesian Forces: Max 0.027883406 RMS 0.011732374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024372399 RMS 0.006163114 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03303 -0.00009 0.00085 0.00202 0.00541 Eigenvalues --- 0.00774 0.01201 0.01376 0.01410 0.01837 Eigenvalues --- 0.02027 0.02108 0.02145 0.02536 0.02765 Eigenvalues --- 0.03451 0.03491 0.03664 0.03881 0.03997 Eigenvalues --- 0.04234 0.04718 0.05518 0.06821 0.07199 Eigenvalues --- 0.07491 0.07589 0.07747 0.08430 0.08697 Eigenvalues --- 0.08789 0.11804 0.12237 0.12493 0.12813 Eigenvalues --- 0.15192 0.15474 0.16425 0.19418 0.21998 Eigenvalues --- 0.22662 0.22865 0.23709 0.23790 0.25147 Eigenvalues --- 0.25216 0.25707 0.26131 0.27491 0.29053 Eigenvalues --- 0.29367 0.29586 0.30262 0.30536 0.31056 Eigenvalues --- 0.31342 0.35289 0.35390 0.37466 0.41020 Eigenvalues --- 0.54206 0.85608 0.86922 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R5 R19 1 0.48065 0.41681 0.33428 0.30847 0.25514 R10 D8 D36 D60 R15 1 0.22961 -0.11189 0.10245 0.09631 -0.09202 RFO step: Lambda0=1.703265140D-02 Lambda=-4.98581776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04217535 RMS(Int)= 0.00142928 Iteration 2 RMS(Cart)= 0.00150580 RMS(Int)= 0.00070402 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00070401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70636 -0.00738 0.00000 -0.05859 -0.05827 2.64809 R2 2.56934 0.00300 0.00000 0.02478 0.02550 2.59483 R3 2.04215 -0.00696 0.00000 -0.00755 -0.00755 2.03459 R4 4.63541 -0.02284 0.00000 0.09665 0.09631 4.73173 R5 5.66448 -0.02053 0.00000 0.01699 0.01717 5.68164 R6 2.06274 -0.00589 0.00000 -0.01293 -0.01262 2.05012 R7 2.87663 -0.00091 0.00000 -0.00640 -0.00620 2.87043 R8 2.73423 -0.00804 0.00000 -0.05995 -0.05960 2.67463 R9 4.16375 -0.02437 0.00000 0.04287 0.04286 4.20660 R10 5.20137 -0.02293 0.00000 -0.04850 -0.04851 5.15286 R11 2.07469 -0.00682 0.00000 -0.01720 -0.01693 2.05777 R12 2.89606 -0.00129 0.00000 -0.00707 -0.00706 2.88900 R13 2.04224 -0.00694 0.00000 -0.00726 -0.00726 2.03498 R14 2.07363 -0.00213 0.00000 -0.01778 -0.01777 2.05586 R15 2.76000 -0.00879 0.00000 -0.07768 -0.07829 2.68171 R16 5.49338 -0.01377 0.00000 0.07775 0.07740 5.57078 R17 2.82068 -0.00403 0.00000 -0.01196 -0.01178 2.80890 R18 2.08465 -0.00268 0.00000 -0.02034 -0.02020 2.06445 R19 5.08349 -0.01580 0.00000 0.01437 0.01411 5.09760 R20 2.84332 -0.00391 0.00000 -0.00686 -0.00682 2.83651 R21 2.07164 -0.00985 0.00000 -0.01354 -0.01354 2.05810 R22 2.07361 -0.01017 0.00000 -0.01240 -0.01240 2.06121 R23 2.92335 0.00787 0.00000 0.01310 0.01339 2.93674 R24 2.07012 -0.00978 0.00000 -0.01346 -0.01346 2.05666 R25 2.07633 -0.01027 0.00000 -0.01258 -0.01258 2.06375 R26 2.64645 -0.00242 0.00000 0.00079 0.00052 2.64697 R27 2.27095 -0.01722 0.00000 -0.00964 -0.00964 2.26132 R28 2.62497 -0.00268 0.00000 -0.00384 -0.00419 2.62077 R29 2.27042 -0.01735 0.00000 -0.00964 -0.00964 2.26078 A1 2.03174 0.00257 0.00000 0.01813 0.01753 2.04928 A2 2.09644 0.00045 0.00000 0.00416 0.00422 2.10066 A3 2.15408 -0.00299 0.00000 -0.02354 -0.02341 2.13067 A4 1.82889 -0.00796 0.00000 -0.05247 -0.05111 1.77777 A5 2.18147 -0.00710 0.00000 -0.05126 -0.05042 2.13105 A6 2.03442 0.00270 0.00000 0.02448 0.02284 2.05725 A7 1.98363 0.00636 0.00000 0.04637 0.04275 2.02638 A8 1.77525 -0.00721 0.00000 -0.05926 -0.05794 1.71731 A9 1.62263 0.00393 0.00000 -0.01053 -0.00994 1.61269 A10 1.58366 -0.00657 0.00000 -0.05237 -0.05159 1.53207 A11 1.99576 -0.00277 0.00000 0.01346 0.01142 2.00718 A12 1.89026 -0.00779 0.00000 -0.04377 -0.04244 1.84782 A13 2.28123 -0.00664 0.00000 -0.03777 -0.03704 2.24419 A14 1.99390 0.00267 0.00000 0.02547 0.02410 2.01800 A15 1.94878 0.00667 0.00000 0.04429 0.04124 1.99002 A16 1.84957 -0.00721 0.00000 -0.05059 -0.04949 1.80007 A17 1.59626 0.00353 0.00000 -0.02103 -0.02039 1.57588 A18 1.64636 -0.00625 0.00000 -0.04308 -0.04233 1.60403 A19 1.95299 -0.00215 0.00000 0.01917 0.01768 1.97067 A20 2.03856 0.00266 0.00000 0.01907 0.01851 2.05708 A21 2.14846 -0.00288 0.00000 -0.02297 -0.02290 2.12556 A22 2.09532 0.00026 0.00000 0.00258 0.00259 2.09791 A23 1.77170 0.00309 0.00000 0.00510 0.00448 1.77618 A24 1.95699 -0.00957 0.00000 -0.05935 -0.05904 1.89795 A25 2.01662 0.00151 0.00000 0.03686 0.03545 2.05207 A26 1.70617 -0.00009 0.00000 -0.04024 -0.03919 1.66698 A27 1.95366 -0.00003 0.00000 0.03438 0.03185 1.98551 A28 2.14506 0.00240 0.00000 -0.00268 -0.00308 2.14198 A29 1.85346 0.00330 0.00000 0.01676 0.01655 1.87001 A30 1.77521 -0.00853 0.00000 -0.05202 -0.05198 1.72323 A31 1.88495 0.00388 0.00000 0.01914 0.01862 1.90356 A32 1.91538 -0.00978 0.00000 -0.05804 -0.05781 1.85756 A33 1.98407 0.00152 0.00000 0.03652 0.03537 2.01945 A34 2.29193 0.00311 0.00000 0.01531 0.01489 2.30682 A35 1.84872 0.00316 0.00000 0.01347 0.01367 1.86238 A36 1.65206 -0.00074 0.00000 -0.05153 -0.05054 1.60152 A37 1.94408 -0.00003 0.00000 0.03365 0.03133 1.97541 A38 1.71964 -0.00843 0.00000 -0.05012 -0.04996 1.66968 A39 1.91730 0.00116 0.00000 0.00435 0.00459 1.92189 A40 1.88125 -0.00248 0.00000 -0.00922 -0.00901 1.87224 A41 1.94224 0.00022 0.00000 0.00911 0.00825 1.95048 A42 1.87833 -0.00012 0.00000 -0.00087 -0.00100 1.87733 A43 1.93389 0.00141 0.00000 0.00280 0.00314 1.93703 A44 1.90894 -0.00032 0.00000 -0.00693 -0.00681 1.90213 A45 1.93737 0.00042 0.00000 0.01090 0.01019 1.94756 A46 1.92113 0.00102 0.00000 0.00395 0.00402 1.92515 A47 1.87456 -0.00249 0.00000 -0.01078 -0.01051 1.86405 A48 1.93592 0.00150 0.00000 0.00413 0.00444 1.94036 A49 1.91431 -0.00046 0.00000 -0.00747 -0.00743 1.90688 A50 1.87858 -0.00015 0.00000 -0.00171 -0.00180 1.87678 A51 1.89898 -0.00685 0.00000 -0.01614 -0.01588 1.88310 A52 2.31022 -0.00658 0.00000 -0.00396 -0.00410 2.30612 A53 2.07393 0.01344 0.00000 0.02015 0.02001 2.09394 A54 1.89754 -0.00677 0.00000 -0.01507 -0.01503 1.88251 A55 2.29793 -0.00685 0.00000 -0.00778 -0.00783 2.29010 A56 2.08764 0.01362 0.00000 0.02298 0.02294 2.11058 A57 1.92582 0.00717 0.00000 0.00119 0.00084 1.92667 D1 -1.06961 0.00032 0.00000 -0.00578 -0.00620 -1.07581 D2 -1.04716 -0.00126 0.00000 -0.01614 -0.01565 -1.06281 D3 -3.05211 -0.00366 0.00000 0.02000 0.02039 -3.03172 D4 0.85329 -0.00984 0.00000 -0.08465 -0.08595 0.76733 D5 2.02750 0.00102 0.00000 -0.03683 -0.03721 1.99029 D6 2.04996 -0.00057 0.00000 -0.04719 -0.04666 2.00330 D7 0.04501 -0.00297 0.00000 -0.01105 -0.01062 0.03439 D8 -2.33278 -0.00915 0.00000 -0.11570 -0.11696 -2.44974 D9 0.02018 0.00000 0.00000 0.00530 0.00521 0.02539 D10 3.11770 0.00079 0.00000 -0.02925 -0.02868 3.08902 D11 -3.07532 -0.00082 0.00000 0.03665 0.03599 -3.03933 D12 0.02220 -0.00003 0.00000 0.00210 0.00210 0.02431 D13 0.95142 -0.00047 0.00000 -0.00458 -0.00404 0.94738 D14 -1.02009 -0.00213 0.00000 -0.00318 -0.00249 -1.02258 D15 -1.11833 -0.00147 0.00000 -0.01123 -0.01194 -1.13027 D16 -3.08984 -0.00313 0.00000 -0.00982 -0.01040 -3.10024 D17 -0.80096 0.01027 0.00000 0.08242 0.08354 -0.71742 D18 -2.95113 0.00736 0.00000 0.06690 0.06783 -2.88330 D19 1.29162 0.00840 0.00000 0.07295 0.07381 1.36543 D20 1.15466 -0.00045 0.00000 0.00701 0.00721 1.16187 D21 -0.99551 -0.00336 0.00000 -0.00851 -0.00849 -1.00401 D22 -3.03595 -0.00231 0.00000 -0.00246 -0.00252 -3.03847 D23 1.45358 0.00067 0.00000 0.01046 0.01022 1.46380 D24 -0.69659 -0.00224 0.00000 -0.00506 -0.00549 -0.70208 D25 -2.73702 -0.00119 0.00000 0.00098 0.00049 -2.73654 D26 3.08711 0.00189 0.00000 -0.02435 -0.02434 3.06278 D27 0.93694 -0.00102 0.00000 -0.03987 -0.04004 0.89690 D28 -1.10349 0.00003 0.00000 -0.03382 -0.03407 -1.13756 D29 1.14755 -0.00037 0.00000 0.01003 0.01066 1.15821 D30 -1.95138 -0.00105 0.00000 0.04417 0.04468 -1.90671 D31 1.15374 0.00138 0.00000 0.02316 0.02261 1.17635 D32 -1.94519 0.00070 0.00000 0.05730 0.05663 -1.88856 D33 -3.12054 0.00414 0.00000 -0.01486 -0.01504 -3.13558 D34 0.06371 0.00346 0.00000 0.01928 0.01898 0.08269 D35 -0.88241 0.00935 0.00000 0.07302 0.07419 -0.80822 D36 2.30184 0.00867 0.00000 0.10716 0.10821 2.41005 D37 -1.00099 0.00117 0.00000 0.00101 0.00082 -1.00017 D38 1.00667 0.00190 0.00000 -0.00308 -0.00367 1.00300 D39 1.09226 0.00100 0.00000 0.00261 0.00302 1.09528 D40 3.09992 0.00173 0.00000 -0.00148 -0.00146 3.09846 D41 2.98801 -0.00697 0.00000 -0.05975 -0.06047 2.92755 D42 -1.25331 -0.00789 0.00000 -0.06368 -0.06430 -1.31761 D43 0.83977 -0.00972 0.00000 -0.07261 -0.07351 0.76626 D44 0.93343 0.00316 0.00000 -0.00048 -0.00075 0.93268 D45 2.97529 0.00224 0.00000 -0.00440 -0.00458 2.97071 D46 -1.21481 0.00040 0.00000 -0.01333 -0.01379 -1.22861 D47 0.59337 0.00159 0.00000 -0.00950 -0.00917 0.58421 D48 2.63523 0.00067 0.00000 -0.01343 -0.01300 2.62223 D49 -1.55488 -0.00117 0.00000 -0.02236 -0.02221 -1.57708 D50 -1.03541 0.00053 0.00000 0.02889 0.02925 -1.00616 D51 1.00645 -0.00039 0.00000 0.02497 0.02542 1.03187 D52 3.09953 -0.00223 0.00000 0.01603 0.01621 3.11574 D53 0.01859 0.00009 0.00000 0.00329 0.00328 0.02187 D54 2.11038 0.00479 0.00000 -0.02004 -0.02048 2.08990 D55 0.01192 0.00092 0.00000 0.00428 0.00419 0.01611 D56 -2.03252 0.00791 0.00000 0.05430 0.05433 -1.97818 D57 -2.03918 -0.00434 0.00000 0.02923 0.02980 -2.00938 D58 0.05261 0.00036 0.00000 0.00591 0.00604 0.05866 D59 -2.04586 -0.00351 0.00000 0.03022 0.03071 -2.01514 D60 2.19290 0.00348 0.00000 0.08025 0.08086 2.27375 D61 0.04069 -0.00078 0.00000 0.00367 0.00367 0.04436 D62 2.13249 0.00392 0.00000 -0.01965 -0.02008 2.11240 D63 0.03402 0.00006 0.00000 0.00466 0.00459 0.03860 D64 -2.01042 0.00704 0.00000 0.05469 0.05473 -1.95569 D65 2.06674 -0.00793 0.00000 -0.05393 -0.05406 2.01268 D66 -2.12465 -0.00323 0.00000 -0.07726 -0.07782 -2.20247 D67 2.06006 -0.00709 0.00000 -0.05294 -0.05315 2.00692 D68 0.01563 -0.00011 0.00000 -0.00291 -0.00300 0.01263 D69 1.91560 0.00069 0.00000 -0.01497 -0.01570 1.89990 D70 -1.23743 0.00096 0.00000 -0.00986 -0.01040 -1.24783 D71 -2.22029 -0.00462 0.00000 -0.08455 -0.08540 -2.30569 D72 0.90987 -0.00435 0.00000 -0.07944 -0.08011 0.82976 D73 -0.00469 -0.00033 0.00000 -0.00283 -0.00257 -0.00726 D74 3.12547 -0.00007 0.00000 0.00228 0.00272 3.12820 D75 2.25788 -0.00055 0.00000 -0.02594 -0.02587 2.23201 D76 -0.89514 -0.00029 0.00000 -0.02083 -0.02057 -0.91571 D77 -2.05248 -0.00075 0.00000 0.00711 0.00759 -2.04489 D78 1.10324 -0.00144 0.00000 -0.00504 -0.00466 1.09858 D79 -0.02185 0.00065 0.00000 0.00806 0.00791 -0.01394 D80 3.13388 -0.00003 0.00000 -0.00409 -0.00434 3.12953 D81 2.14365 0.00461 0.00000 0.08262 0.08345 2.22709 D82 -0.98381 0.00393 0.00000 0.07048 0.07120 -0.91261 D83 -2.42132 0.00027 0.00000 0.01233 0.01217 -2.40915 D84 0.73440 -0.00041 0.00000 0.00019 -0.00008 0.73433 D85 -0.03063 -0.00006 0.00000 -0.00391 -0.00381 -0.03444 D86 2.11101 0.00260 0.00000 0.01170 0.01184 2.12285 D87 -2.09936 0.00305 0.00000 0.00742 0.00764 -2.09172 D88 -2.16935 -0.00269 0.00000 -0.01782 -0.01784 -2.18718 D89 -0.02770 -0.00004 0.00000 -0.00222 -0.00219 -0.02989 D90 2.04511 0.00041 0.00000 -0.00650 -0.00639 2.03872 D91 2.04596 -0.00320 0.00000 -0.01413 -0.01427 2.03170 D92 -2.09558 -0.00055 0.00000 0.00147 0.00138 -2.09420 D93 -0.02277 -0.00010 0.00000 -0.00281 -0.00282 -0.02559 D94 -0.00943 0.00070 0.00000 0.00808 0.00772 -0.00171 D95 -3.14139 0.00060 0.00000 0.00391 0.00333 -3.13806 D96 0.01952 -0.00084 0.00000 -0.01032 -0.00995 0.00957 D97 -3.13422 -0.00042 0.00000 -0.00012 0.00055 -3.13368 Item Value Threshold Converged? Maximum Force 0.024372 0.000450 NO RMS Force 0.006163 0.000300 NO Maximum Displacement 0.235859 0.001800 NO RMS Displacement 0.042127 0.001200 NO Predicted change in Energy=-1.522611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202815 -0.773711 1.627998 2 6 0 1.502491 -1.454309 0.440293 3 6 0 1.360100 1.219220 0.320822 4 6 0 1.144944 0.597124 1.573792 5 1 0 0.959373 -1.321367 2.522429 6 1 0 0.873920 1.187811 2.432435 7 6 0 -0.415651 -0.795650 -1.028218 8 1 0 -0.246500 -1.259810 -1.997498 9 6 0 -0.359797 0.620678 -0.959392 10 1 0 -0.205127 1.135572 -1.910406 11 1 0 1.311766 2.307069 0.320706 12 1 0 1.447962 -2.537780 0.449011 13 6 0 2.567741 0.677052 -0.443944 14 1 0 2.551194 1.034805 -1.472477 15 1 0 3.461293 1.083473 0.031564 16 6 0 2.630787 -0.874971 -0.395516 17 1 0 2.615704 -1.300471 -1.397116 18 1 0 3.565138 -1.182857 0.078669 19 6 0 -1.683188 -1.216376 -0.375730 20 6 0 -1.599645 1.066989 -0.240623 21 8 0 -2.341342 -0.062991 0.069848 22 8 0 -1.985392 2.158118 0.062530 23 8 0 -2.176476 -2.292189 -0.198998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401307 0.000000 3 C 2.388560 2.679982 0.000000 4 C 1.373126 2.370873 1.415354 0.000000 5 H 1.076661 2.155908 3.385592 2.148245 0.000000 6 H 2.145428 3.368165 2.167088 1.076863 2.512245 7 C 3.110530 2.503922 3.005479 3.338522 3.843717 8 H 3.934593 3.006596 3.755177 4.258923 4.678425 9 C 3.328763 3.119745 2.226038 2.946493 4.199384 10 H 4.260042 3.892201 2.726777 3.775215 5.200253 11 H 3.348445 3.768108 1.088923 2.126491 4.258792 12 H 2.135895 1.084878 3.760213 3.344335 2.453047 13 C 2.874139 2.541522 1.528793 2.470222 3.921720 14 H 3.834292 3.309706 2.160702 3.383616 4.903540 15 H 3.331434 3.231764 2.125349 2.824973 4.271681 16 C 2.478702 1.518967 2.552140 2.872798 3.392241 17 H 3.380095 2.153829 3.297983 3.819725 4.255197 18 H 2.854538 2.111627 3.269679 3.355751 3.575074 19 C 3.541171 3.297128 3.959661 3.884295 3.923452 20 C 3.838450 4.055100 3.016370 3.323498 4.459515 21 O 3.936242 4.104637 3.925268 3.853801 4.300393 22 O 4.605537 5.035639 3.484331 3.810461 5.179726 23 O 4.130774 3.826948 5.010746 4.745813 4.264060 6 7 8 9 10 6 H 0.000000 7 C 4.192044 0.000000 8 H 5.183676 1.087915 0.000000 9 C 3.653517 1.419099 2.150984 0.000000 10 H 4.475192 2.133588 2.397322 1.092459 0.000000 11 H 2.429783 3.798741 4.530440 2.697534 2.941297 12 H 4.259522 2.947928 3.238799 3.902237 4.668305 13 C 3.376902 3.377995 3.752987 2.973103 3.170102 14 H 4.252646 3.514270 3.656226 2.984732 2.792712 15 H 3.531228 4.436771 4.832783 3.974531 4.149288 16 C 3.916499 3.112456 3.315603 3.390946 3.792042 17 H 4.887824 3.095165 2.924778 3.568757 3.762295 18 H 4.289864 4.149916 4.341080 4.442457 4.852466 19 C 4.494964 1.486405 2.167046 2.338117 3.173571 20 C 3.643948 2.343411 3.214281 1.501015 2.176593 21 O 4.181415 2.334700 3.177209 2.335221 3.149821 22 O 3.838439 3.518318 4.353124 2.459798 2.847353 23 O 5.323509 2.455145 2.832881 3.516150 4.308675 11 12 13 14 15 11 H 0.000000 12 H 4.848461 0.000000 13 C 2.195249 3.519435 0.000000 14 H 2.523954 4.203880 1.089101 0.000000 15 H 2.490232 4.164281 1.090743 1.758633 0.000000 16 C 3.518262 2.208447 1.554058 2.193952 2.169710 17 H 4.203036 2.510526 2.195777 2.337382 2.905053 18 H 4.161232 2.540749 2.174210 2.890011 2.269197 19 C 4.676477 3.497200 4.654043 4.919416 5.649856 20 C 3.213907 4.770520 4.190524 4.329891 5.068278 21 O 4.361801 4.541714 4.991066 5.246029 5.914931 22 O 3.310603 5.829987 4.814675 4.919216 5.551774 23 O 5.795782 3.690092 5.602141 5.919585 6.575156 16 17 18 19 20 16 C 0.000000 17 H 1.088338 0.000000 18 H 1.092089 1.758749 0.000000 19 C 4.327508 4.419364 5.268066 0.000000 20 C 4.657440 4.971068 5.642582 2.288884 0.000000 21 O 5.059440 5.315604 6.011711 1.400715 1.386853 22 O 5.542431 5.938223 6.478484 3.416227 1.196355 23 O 5.015665 5.038252 5.854386 1.196637 3.408598 21 22 23 21 O 0.000000 22 O 2.249462 0.000000 23 O 2.251395 4.462078 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 1.349160 -0.622830 1.498346 2 6 0 1.513926 -1.357045 0.316211 3 6 0 1.360793 1.309325 0.094117 4 6 0 1.286473 0.744562 1.389782 5 1 0 1.206750 -1.128952 2.437899 6 1 0 1.113384 1.374217 2.246058 7 6 0 -0.555757 -0.753317 -0.957191 8 1 0 -0.496175 -1.260900 -1.917591 9 6 0 -0.491664 0.664334 -0.958326 10 1 0 -0.443809 1.135718 -1.942690 11 1 0 1.313442 2.396356 0.050823 12 1 0 1.460019 -2.438743 0.379321 13 6 0 2.475154 0.727037 -0.775565 14 1 0 2.344107 1.038965 -1.810779 15 1 0 3.416467 1.149096 -0.421282 16 6 0 2.542222 -0.821648 -0.665225 17 1 0 2.415138 -1.291006 -1.638893 18 1 0 3.523476 -1.113471 -0.284911 19 6 0 -1.742790 -1.137599 -0.149304 20 6 0 -1.643228 1.149004 -0.126436 21 8 0 -2.346346 0.038071 0.314941 22 8 0 -1.992022 2.254640 0.168819 23 8 0 -2.213949 -2.201738 0.129186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397012 0.7189514 0.5721800 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.1179199149 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.558050660 A.U. after 15 cycles Convg = 0.6298D-08 -V/T = 2.0029 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 -0.004480267 -0.004463128 -0.007999755 2 6 -0.005200225 -0.013231545 0.004822259 3 6 -0.007903271 0.015440972 0.002533711 4 6 -0.003751512 0.004849872 -0.007579197 5 1 -0.006026652 0.002882711 -0.004359367 6 1 -0.005882552 -0.003550784 -0.004065768 7 6 0.009220522 0.009834602 -0.003346677 8 1 0.012721335 -0.004658603 0.017033027 9 6 0.012652533 -0.006927474 -0.004255248 10 1 0.013587656 0.004320473 0.019170671 11 1 -0.006112693 -0.009661611 -0.003818329 12 1 -0.004337973 0.008359418 -0.002982028 13 6 -0.005487244 0.000964513 -0.014098090 14 1 0.001075506 -0.002266029 0.004525836 15 1 -0.005696049 0.000064598 -0.002091200 16 6 -0.006731820 -0.002192293 -0.014547390 17 1 0.001029831 0.002312082 0.004477214 18 1 -0.005554070 -0.000326086 -0.002133311 19 6 -0.004367788 -0.014100603 0.016812982 20 6 -0.003945615 0.012732033 0.015751053 21 8 0.012764013 -0.000627707 -0.000918927 22 8 0.006098289 -0.006014322 -0.006439630 23 8 0.006328045 0.006258910 -0.006491837 ------------------------------------------------------------------- Cartesian Forces: Max 0.019170671 RMS 0.008084112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017283542 RMS 0.004394788 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04119 -0.00023 0.00084 0.00202 0.00594 Eigenvalues --- 0.00773 0.01369 0.01373 0.01421 0.01774 Eigenvalues --- 0.01958 0.02057 0.02139 0.02522 0.02748 Eigenvalues --- 0.03441 0.03499 0.03653 0.03876 0.03995 Eigenvalues --- 0.04233 0.04705 0.05447 0.06741 0.07148 Eigenvalues --- 0.07434 0.07539 0.07741 0.08288 0.08632 Eigenvalues --- 0.08720 0.11791 0.12158 0.12462 0.12752 Eigenvalues --- 0.15137 0.15399 0.16407 0.19329 0.21940 Eigenvalues --- 0.22631 0.22844 0.23689 0.23741 0.25120 Eigenvalues --- 0.25185 0.25689 0.26044 0.27434 0.29028 Eigenvalues --- 0.29366 0.29582 0.30246 0.30536 0.31053 Eigenvalues --- 0.31338 0.35288 0.35389 0.37461 0.40974 Eigenvalues --- 0.53867 0.85608 0.86920 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.44148 -0.43730 -0.30182 -0.26566 -0.25658 R10 D8 D66 D36 D60 1 -0.22818 0.11874 0.11486 -0.11449 -0.11158 RFO step: Lambda0=3.320800409D-03 Lambda=-3.90177423D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.04356601 RMS(Int)= 0.00098431 Iteration 2 RMS(Cart)= 0.00104470 RMS(Int)= 0.00037814 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00037814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64809 -0.00562 0.00000 -0.02160 -0.02176 2.62633 R2 2.59483 0.00678 0.00000 0.01675 0.01682 2.61165 R3 2.03459 -0.00373 0.00000 -0.00290 -0.00290 2.03169 R4 4.73173 -0.01526 0.00000 -0.10972 -0.10956 4.62216 R5 5.68164 -0.01565 0.00000 -0.15307 -0.15313 5.52851 R6 2.05012 -0.00381 0.00000 -0.00150 -0.00149 2.04863 R7 2.87043 0.00051 0.00000 0.00146 0.00120 2.87163 R8 2.67463 -0.00651 0.00000 -0.03623 -0.03600 2.63863 R9 4.20660 -0.01581 0.00000 0.08253 0.08200 4.28860 R10 5.15286 -0.01728 0.00000 0.02643 0.02675 5.17961 R11 2.05777 -0.00413 0.00000 -0.00967 -0.00973 2.04803 R12 2.88900 0.00002 0.00000 -0.00793 -0.00755 2.88145 R13 2.03498 -0.00371 0.00000 -0.00285 -0.00285 2.03213 R14 2.05586 -0.00116 0.00000 -0.00615 -0.00615 2.04971 R15 2.68171 -0.00532 0.00000 -0.03771 -0.03776 2.64395 R16 5.57078 -0.00931 0.00000 -0.09446 -0.09459 5.47618 R17 2.80890 -0.00133 0.00000 0.00071 0.00058 2.80948 R18 2.06445 -0.00172 0.00000 -0.01369 -0.01380 2.05065 R19 5.09760 -0.01066 0.00000 0.05866 0.05881 5.15641 R20 2.83651 -0.00168 0.00000 -0.00877 -0.00854 2.82797 R21 2.05810 -0.00503 0.00000 -0.00540 -0.00540 2.05271 R22 2.06121 -0.00555 0.00000 -0.00424 -0.00424 2.05697 R23 2.93674 0.00537 0.00000 0.00405 0.00420 2.94094 R24 2.05666 -0.00504 0.00000 -0.00468 -0.00468 2.05198 R25 2.06375 -0.00559 0.00000 -0.00558 -0.00558 2.05816 R26 2.64697 -0.00113 0.00000 -0.00584 -0.00609 2.64088 R27 2.26132 -0.00919 0.00000 -0.00439 -0.00439 2.25692 R28 2.62077 -0.00094 0.00000 0.00310 0.00306 2.62383 R29 2.26078 -0.00908 0.00000 -0.00396 -0.00396 2.25682 A1 2.04928 0.00167 0.00000 0.01011 0.00982 2.05910 A2 2.10066 0.00019 0.00000 0.00171 0.00168 2.10234 A3 2.13067 -0.00186 0.00000 -0.01381 -0.01386 2.11681 A4 1.77777 -0.00587 0.00000 -0.01952 -0.01914 1.75863 A5 2.13105 -0.00498 0.00000 -0.00703 -0.00670 2.12434 A6 2.05725 0.00171 0.00000 0.00449 0.00452 2.06177 A7 2.02638 0.00434 0.00000 0.01689 0.01607 2.04244 A8 1.71731 -0.00579 0.00000 -0.01409 -0.01383 1.70348 A9 1.61269 0.00228 0.00000 -0.01224 -0.01224 1.60046 A10 1.53207 -0.00536 0.00000 -0.01098 -0.01093 1.52114 A11 2.00718 -0.00132 0.00000 -0.00319 -0.00299 2.00419 A12 1.84782 -0.00582 0.00000 -0.04268 -0.04214 1.80568 A13 2.24419 -0.00471 0.00000 -0.04481 -0.04454 2.19964 A14 2.01800 0.00179 0.00000 0.02235 0.02079 2.03879 A15 1.99002 0.00495 0.00000 0.03235 0.03062 2.02064 A16 1.80007 -0.00596 0.00000 -0.04448 -0.04401 1.75606 A17 1.57588 0.00160 0.00000 -0.00846 -0.00791 1.56797 A18 1.60403 -0.00525 0.00000 -0.03737 -0.03711 1.56692 A19 1.97067 -0.00059 0.00000 0.01883 0.01730 1.98797 A20 2.05708 0.00151 0.00000 0.00694 0.00699 2.06406 A21 2.12556 -0.00162 0.00000 -0.01062 -0.01085 2.11471 A22 2.09791 0.00010 0.00000 0.00141 0.00111 2.09902 A23 1.77618 0.00236 0.00000 0.03303 0.03285 1.80903 A24 1.89795 -0.00771 0.00000 -0.06142 -0.06152 1.83643 A25 2.05207 0.00185 0.00000 0.01946 0.01852 2.07060 A26 1.66698 -0.00138 0.00000 -0.04105 -0.04077 1.62620 A27 1.98551 0.00088 0.00000 0.02244 0.02129 2.00680 A28 2.14198 0.00194 0.00000 0.03900 0.03893 2.18092 A29 1.87001 0.00209 0.00000 0.00684 0.00742 1.87743 A30 1.72323 -0.00688 0.00000 -0.05771 -0.05752 1.66571 A31 1.90356 0.00281 0.00000 -0.01459 -0.01471 1.88885 A32 1.85756 -0.00765 0.00000 -0.03859 -0.03859 1.81897 A33 2.01945 0.00203 0.00000 0.03585 0.03511 2.05456 A34 2.30682 0.00246 0.00000 -0.02084 -0.02097 2.28584 A35 1.86238 0.00206 0.00000 0.00749 0.00669 1.86907 A36 1.60152 -0.00210 0.00000 -0.02336 -0.02273 1.57879 A37 1.97541 0.00088 0.00000 0.02670 0.02526 2.00067 A38 1.66968 -0.00660 0.00000 -0.02997 -0.03011 1.63957 A39 1.92189 0.00101 0.00000 0.00372 0.00359 1.92549 A40 1.87224 -0.00194 0.00000 -0.00656 -0.00652 1.86572 A41 1.95048 0.00049 0.00000 0.00418 0.00430 1.95479 A42 1.87733 -0.00008 0.00000 -0.00151 -0.00148 1.87585 A43 1.93703 0.00074 0.00000 0.00123 0.00123 1.93826 A44 1.90213 -0.00035 0.00000 -0.00163 -0.00173 1.90040 A45 1.94756 0.00067 0.00000 0.00660 0.00603 1.95359 A46 1.92515 0.00069 0.00000 0.00091 0.00113 1.92628 A47 1.86405 -0.00166 0.00000 -0.00241 -0.00230 1.86175 A48 1.94036 0.00093 0.00000 0.00158 0.00178 1.94214 A49 1.90688 -0.00067 0.00000 -0.00496 -0.00484 1.90204 A50 1.87678 -0.00011 0.00000 -0.00232 -0.00241 1.87437 A51 1.88310 -0.00435 0.00000 -0.00798 -0.00823 1.87488 A52 2.30612 -0.00369 0.00000 -0.00512 -0.00500 2.30113 A53 2.09394 0.00804 0.00000 0.01311 0.01323 2.10717 A54 1.88251 -0.00425 0.00000 -0.00645 -0.00617 1.87633 A55 2.29010 -0.00377 0.00000 -0.00089 -0.00104 2.28906 A56 2.11058 0.00802 0.00000 0.00735 0.00720 2.11777 A57 1.92667 0.00446 0.00000 0.00042 0.00019 1.92685 D1 -1.07581 -0.00011 0.00000 -0.02271 -0.02280 -1.09861 D2 -1.06281 -0.00141 0.00000 -0.03776 -0.03744 -1.10025 D3 -3.03172 -0.00208 0.00000 -0.01821 -0.01827 -3.04999 D4 0.76733 -0.00867 0.00000 -0.04426 -0.04442 0.72291 D5 1.99029 -0.00012 0.00000 -0.05247 -0.05251 1.93778 D6 2.00330 -0.00143 0.00000 -0.06752 -0.06715 1.93615 D7 0.03439 -0.00210 0.00000 -0.04796 -0.04798 -0.01359 D8 -2.44974 -0.00868 0.00000 -0.07401 -0.07413 -2.52388 D9 0.02539 0.00001 0.00000 -0.00647 -0.00610 0.01929 D10 3.08902 -0.00005 0.00000 -0.03976 -0.03931 3.04971 D11 -3.03933 -0.00007 0.00000 0.02309 0.02314 -3.01619 D12 0.02431 -0.00013 0.00000 -0.01020 -0.01007 0.01424 D13 0.94738 0.00004 0.00000 0.01172 0.01139 0.95877 D14 -1.02258 -0.00053 0.00000 0.01168 0.01211 -1.01047 D15 -1.13027 -0.00103 0.00000 0.00391 0.00391 -1.12636 D16 -3.10024 -0.00159 0.00000 0.00387 0.00463 -3.09561 D17 -0.71742 0.00846 0.00000 0.03950 0.03957 -0.67785 D18 -2.88330 0.00628 0.00000 0.03208 0.03208 -2.85122 D19 1.36543 0.00699 0.00000 0.03572 0.03565 1.40108 D20 1.16187 -0.00023 0.00000 0.01428 0.01440 1.17627 D21 -1.00401 -0.00241 0.00000 0.00686 0.00691 -0.99710 D22 -3.03847 -0.00170 0.00000 0.01050 0.01048 -3.02798 D23 1.46380 0.00094 0.00000 0.03013 0.03021 1.49401 D24 -0.70208 -0.00124 0.00000 0.02271 0.02272 -0.67936 D25 -2.73654 -0.00052 0.00000 0.02635 0.02629 -2.71025 D26 3.06278 0.00100 0.00000 0.01158 0.01174 3.07452 D27 0.89690 -0.00118 0.00000 0.00417 0.00425 0.90115 D28 -1.13756 -0.00047 0.00000 0.00781 0.00783 -1.12973 D29 1.15821 -0.00004 0.00000 -0.01100 -0.01106 1.14715 D30 -1.90671 0.00011 0.00000 0.02231 0.02240 -1.88431 D31 1.17635 0.00149 0.00000 -0.00801 -0.00795 1.16840 D32 -1.88856 0.00164 0.00000 0.02530 0.02551 -1.86306 D33 -3.13558 0.00183 0.00000 -0.03561 -0.03615 3.11145 D34 0.08269 0.00198 0.00000 -0.00230 -0.00269 0.07999 D35 -0.80822 0.00818 0.00000 0.05212 0.05264 -0.75558 D36 2.41005 0.00833 0.00000 0.08543 0.08610 2.49615 D37 -1.00017 0.00032 0.00000 0.01171 0.01086 -0.98931 D38 1.00300 0.00013 0.00000 -0.00659 -0.00716 0.99583 D39 1.09528 0.00060 0.00000 0.00900 0.00949 1.10477 D40 3.09846 0.00041 0.00000 -0.00929 -0.00854 3.08992 D41 2.92755 -0.00598 0.00000 -0.04542 -0.04597 2.88158 D42 -1.31761 -0.00664 0.00000 -0.04896 -0.04953 -1.36714 D43 0.76626 -0.00802 0.00000 -0.05268 -0.05328 0.71298 D44 0.93268 0.00220 0.00000 0.01686 0.01686 0.94955 D45 2.97071 0.00154 0.00000 0.01332 0.01331 2.98401 D46 -1.22861 0.00017 0.00000 0.00961 0.00955 -1.21905 D47 0.58421 0.00070 0.00000 0.01708 0.01724 0.60144 D48 2.62223 0.00004 0.00000 0.01354 0.01368 2.63591 D49 -1.57708 -0.00133 0.00000 0.00983 0.00993 -1.56715 D50 -1.00616 0.00122 0.00000 0.04131 0.04162 -0.96454 D51 1.03187 0.00056 0.00000 0.03777 0.03806 1.06993 D52 3.11574 -0.00082 0.00000 0.03405 0.03431 -3.13314 D53 0.02187 0.00011 0.00000 -0.00871 -0.00871 0.01315 D54 2.08990 0.00220 0.00000 -0.02868 -0.02901 2.06089 D55 0.01611 0.00058 0.00000 -0.01349 -0.01325 0.00285 D56 -1.97818 0.00658 0.00000 0.03951 0.03963 -1.93856 D57 -2.00938 -0.00195 0.00000 -0.00607 -0.00600 -2.01538 D58 0.05866 0.00015 0.00000 -0.02604 -0.02630 0.03235 D59 -2.01514 -0.00148 0.00000 -0.01085 -0.01054 -2.02568 D60 2.27375 0.00452 0.00000 0.04215 0.04234 2.31609 D61 0.04436 -0.00038 0.00000 -0.01234 -0.01239 0.03197 D62 2.11240 0.00171 0.00000 -0.03231 -0.03269 2.07971 D63 0.03860 0.00009 0.00000 -0.01712 -0.01693 0.02167 D64 -1.95569 0.00609 0.00000 0.03588 0.03595 -1.91974 D65 2.01268 -0.00667 0.00000 -0.06007 -0.06018 1.95250 D66 -2.20247 -0.00457 0.00000 -0.08004 -0.08048 -2.28295 D67 2.00692 -0.00620 0.00000 -0.06485 -0.06472 1.94220 D68 0.01263 -0.00019 0.00000 -0.01185 -0.01184 0.00079 D69 1.89990 0.00017 0.00000 0.00894 0.00858 1.90848 D70 -1.24783 0.00028 0.00000 0.01120 0.01091 -1.23691 D71 -2.30569 -0.00510 0.00000 -0.05514 -0.05552 -2.36121 D72 0.82976 -0.00499 0.00000 -0.05289 -0.05319 0.77658 D73 -0.00726 -0.00007 0.00000 -0.00475 -0.00481 -0.01208 D74 3.12820 0.00004 0.00000 -0.00249 -0.00248 3.12571 D75 2.23201 -0.00050 0.00000 0.01284 0.01324 2.24525 D76 -0.91571 -0.00039 0.00000 0.01509 0.01557 -0.90014 D77 -2.04489 -0.00007 0.00000 0.05661 0.05654 -1.98835 D78 1.09858 -0.00063 0.00000 0.04823 0.04819 1.14677 D79 -0.01394 0.00047 0.00000 0.02486 0.02478 0.01084 D80 3.12953 -0.00009 0.00000 0.01648 0.01643 -3.13723 D81 2.22709 0.00537 0.00000 0.09684 0.09722 2.32431 D82 -0.91261 0.00481 0.00000 0.08846 0.08886 -0.82376 D83 -2.40915 0.00030 0.00000 0.06167 0.06148 -2.34767 D84 0.73433 -0.00026 0.00000 0.05329 0.05312 0.78745 D85 -0.03444 0.00013 0.00000 0.01240 0.01224 -0.02220 D86 2.12285 0.00220 0.00000 0.01954 0.01946 2.14231 D87 -2.09172 0.00220 0.00000 0.01451 0.01452 -2.07721 D88 -2.18718 -0.00207 0.00000 0.00366 0.00352 -2.18366 D89 -0.02989 0.00000 0.00000 0.01080 0.01074 -0.01915 D90 2.03872 0.00000 0.00000 0.00577 0.00580 2.04452 D91 2.03170 -0.00220 0.00000 0.00579 0.00568 2.03737 D92 -2.09420 -0.00013 0.00000 0.01293 0.01290 -2.08130 D93 -0.02559 -0.00013 0.00000 0.00790 0.00796 -0.01763 D94 -0.00171 0.00036 0.00000 0.02115 0.02112 0.01941 D95 -3.13806 0.00030 0.00000 0.01928 0.01917 -3.11889 D96 0.00957 -0.00052 0.00000 -0.02860 -0.02849 -0.01892 D97 -3.13368 -0.00004 0.00000 -0.02126 -0.02113 3.12838 Item Value Threshold Converged? Maximum Force 0.017284 0.000450 NO RMS Force 0.004395 0.000300 NO Maximum Displacement 0.239696 0.001800 NO RMS Displacement 0.043653 0.001200 NO Predicted change in Energy=-1.376409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144903 -0.778598 1.591943 2 6 0 1.472157 -1.452330 0.421255 3 6 0 1.384363 1.240464 0.345672 4 6 0 1.111355 0.602590 1.557383 5 1 0 0.832531 -1.322977 2.464851 6 1 0 0.783714 1.172743 2.408244 7 6 0 -0.382929 -0.782195 -1.025193 8 1 0 -0.200511 -1.277769 -1.972617 9 6 0 -0.347026 0.615791 -0.981880 10 1 0 -0.167042 1.145115 -1.911929 11 1 0 1.323361 2.322493 0.338170 12 1 0 1.415030 -2.534914 0.421520 13 6 0 2.561488 0.682525 -0.446848 14 1 0 2.538113 1.052518 -1.467870 15 1 0 3.467122 1.066379 0.019323 16 6 0 2.599790 -0.872990 -0.416594 17 1 0 2.576377 -1.287306 -1.420035 18 1 0 3.531034 -1.195421 0.047124 19 6 0 -1.611672 -1.221838 -0.312995 20 6 0 -1.563598 1.064018 -0.234524 21 8 0 -2.262268 -0.073660 0.146789 22 8 0 -1.955631 2.156748 0.045654 23 8 0 -2.068551 -2.305957 -0.107262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389792 0.000000 3 C 2.384773 2.695285 0.000000 4 C 1.382027 2.375640 1.396303 0.000000 5 H 1.075125 2.145259 3.371449 2.146870 0.000000 6 H 2.145818 3.363494 2.149319 1.075355 2.496839 7 C 3.030459 2.445943 3.015583 3.289409 3.734996 8 H 3.842578 2.925563 3.771974 4.209234 4.556352 9 C 3.285535 3.091172 2.269431 2.928294 4.126758 10 H 4.207017 3.857129 2.740932 3.736945 5.123166 11 H 3.349710 3.778668 1.083773 2.118842 4.248898 12 H 2.127794 1.084090 3.776264 3.350573 2.446078 13 C 2.880670 2.549089 1.524796 2.475119 3.935647 14 H 3.828378 3.313506 2.157637 3.374942 4.900845 15 H 3.357048 3.238106 2.115347 2.851380 4.316329 16 C 2.481900 1.519599 2.554407 2.879125 3.410046 17 H 3.373413 2.153343 3.305788 3.818772 4.258475 18 H 2.872948 2.108305 3.260500 3.371732 3.625409 19 C 3.379934 3.178404 3.933573 3.773821 3.701457 20 C 3.750626 3.997233 3.009690 3.252571 4.327333 21 O 3.767522 3.990238 3.881288 3.718658 4.063494 22 O 4.540989 4.991619 3.476371 3.755947 5.072953 23 O 3.942894 3.680302 4.970399 4.619794 3.999787 6 7 8 9 10 6 H 0.000000 7 C 4.119627 0.000000 8 H 5.115238 1.084658 0.000000 9 C 3.616865 1.399118 2.142101 0.000000 10 H 4.423641 2.132471 2.423875 1.085158 0.000000 11 H 2.428652 3.795954 4.541344 2.728654 2.944565 12 H 4.253511 2.897871 3.149965 3.873153 4.635790 13 C 3.398874 3.339083 3.714750 2.958068 3.131346 14 H 4.256364 3.477732 3.631125 2.958199 2.742923 15 H 3.594292 4.396718 4.786898 3.969025 4.116197 16 C 3.932285 3.045529 3.229046 3.349588 3.736861 17 H 4.890931 3.027958 2.831350 3.515685 3.699321 18 H 4.327916 4.079182 4.243885 4.402123 4.794972 19 C 4.344771 1.486715 2.179186 2.328866 3.200939 20 C 3.536371 2.329730 3.219152 1.496495 2.184178 21 O 3.993208 2.325399 3.192586 2.327529 3.180206 22 O 3.748882 3.501071 4.353134 2.453159 2.838061 23 O 5.154080 2.450667 2.833072 3.502174 4.333874 11 12 13 14 15 11 H 0.000000 12 H 4.858987 0.000000 13 C 2.199705 3.524251 0.000000 14 H 2.519969 4.207229 1.086245 0.000000 15 H 2.505034 4.164391 1.088500 1.753566 0.000000 16 C 3.522790 2.206373 1.556281 2.194668 2.168742 17 H 4.206184 2.509298 2.197169 2.340626 2.899140 18 H 4.163442 2.532170 2.170417 2.886924 2.262874 19 C 4.647656 3.380030 4.589093 4.871052 5.580369 20 C 3.200979 4.717513 4.148126 4.283142 5.037121 21 O 4.316817 4.433483 4.918622 5.188358 5.843102 22 O 3.296183 5.789156 4.777055 4.868657 5.531351 23 O 5.755521 3.530916 5.521196 5.861055 6.483236 16 17 18 19 20 16 C 0.000000 17 H 1.085863 0.000000 18 H 1.089134 1.752817 0.000000 19 C 4.227154 4.332387 5.155367 0.000000 20 C 4.595536 4.906481 5.580293 2.287707 0.000000 21 O 4.959429 5.228801 5.901748 1.397494 1.388471 22 O 5.490432 5.877827 6.429661 3.414935 1.194257 23 O 4.893106 4.933192 5.710734 1.194312 3.409972 21 22 23 21 O 0.000000 22 O 2.253658 0.000000 23 O 2.255043 4.466752 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 1.240047 -0.655703 1.474505 2 6 0 1.460510 -1.358336 0.295851 3 6 0 1.363589 1.331904 0.162522 4 6 0 1.202152 0.724263 1.409267 5 1 0 1.008609 -1.178133 2.385217 6 1 0 0.952418 1.315508 2.272082 7 6 0 -0.518694 -0.721542 -0.992514 8 1 0 -0.422411 -1.240417 -1.940133 9 6 0 -0.480382 0.677040 -0.986929 10 1 0 -0.385952 1.183183 -1.942163 11 1 0 1.301098 2.413499 0.134048 12 1 0 1.404702 -2.440516 0.327840 13 6 0 2.464586 0.753240 -0.719497 14 1 0 2.348406 1.098124 -1.742965 15 1 0 3.408367 1.147274 -0.346877 16 6 0 2.506995 -0.801114 -0.654703 17 1 0 2.393139 -1.239871 -1.641429 18 1 0 3.476751 -1.113243 -0.269526 19 6 0 -1.677399 -1.142063 -0.161319 20 6 0 -1.624650 1.144968 -0.143608 21 8 0 -2.284770 0.017850 0.327242 22 8 0 -1.990746 2.244725 0.144066 23 8 0 -2.112690 -2.220243 0.111499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362370 0.7485554 0.5897693 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 795.9635483375 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.571827578 A.U. after 15 cycles Convg = 0.4357D-08 -V/T = 2.0027 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 -0.003651000 -0.004247955 -0.006615705 2 6 -0.001945173 -0.011511715 0.004777979 3 6 -0.001860291 0.011850897 0.003800044 4 6 -0.003872638 0.004066190 -0.005188605 5 1 -0.005184906 0.002040218 -0.003561920 6 1 -0.005203142 -0.002545598 -0.003364804 7 6 0.004316795 0.006199127 -0.006873386 8 1 0.012987235 -0.004912010 0.016040916 9 6 0.003948827 -0.005646509 -0.005827047 10 1 0.013394050 0.004862871 0.015984450 11 1 -0.005607639 -0.006571013 -0.003669397 12 1 -0.004745318 0.007566532 -0.002867269 13 6 -0.005881658 -0.000377089 -0.011797146 14 1 0.000881570 -0.001589827 0.002713019 15 1 -0.003788544 0.000473420 -0.001524677 16 6 -0.006588645 -0.000378389 -0.011607253 17 1 0.000779187 0.001803176 0.002707567 18 1 -0.003619204 -0.000638248 -0.001425929 19 6 -0.000638186 -0.010189704 0.014698941 20 6 0.000135209 0.009899058 0.014519193 21 8 0.009456154 -0.000375059 -0.000345051 22 8 0.003185456 -0.003647573 -0.005324307 23 8 0.003501859 0.003869198 -0.005249611 ------------------------------------------------------------------- Cartesian Forces: Max 0.016040916 RMS 0.006639829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013631339 RMS 0.003509252 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04216 -0.00068 0.00084 0.00202 0.00605 Eigenvalues --- 0.00776 0.01367 0.01379 0.01579 0.01712 Eigenvalues --- 0.01957 0.02030 0.02133 0.02511 0.02738 Eigenvalues --- 0.03436 0.03506 0.03645 0.03872 0.03995 Eigenvalues --- 0.04234 0.04698 0.05432 0.06692 0.07110 Eigenvalues --- 0.07384 0.07508 0.07737 0.08227 0.08606 Eigenvalues --- 0.08664 0.11783 0.12096 0.12422 0.12675 Eigenvalues --- 0.15117 0.15336 0.16389 0.19265 0.21919 Eigenvalues --- 0.22611 0.22828 0.23675 0.23718 0.25098 Eigenvalues --- 0.25171 0.25676 0.25985 0.27398 0.29007 Eigenvalues --- 0.29366 0.29579 0.30232 0.30536 0.31047 Eigenvalues --- 0.31345 0.35288 0.35388 0.37452 0.40938 Eigenvalues --- 0.53842 0.85607 0.86921 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.44394 0.42655 0.28334 0.27332 0.23589 R10 D66 D8 D36 D81 1 0.23516 -0.12326 -0.12094 0.12000 0.11801 RFO step: Lambda0=9.060926326D-04 Lambda=-3.13950461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03854817 RMS(Int)= 0.00064187 Iteration 2 RMS(Cart)= 0.00066425 RMS(Int)= 0.00027369 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00027369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 -0.00432 0.00000 -0.01236 -0.01249 2.61383 R2 2.61165 0.00628 0.00000 0.01151 0.01145 2.62311 R3 2.03169 -0.00242 0.00000 -0.00152 -0.00152 2.03017 R4 4.62216 -0.01137 0.00000 -0.12571 -0.12570 4.49647 R5 5.52851 -0.01345 0.00000 -0.17091 -0.17084 5.35767 R6 2.04863 -0.00362 0.00000 -0.00445 -0.00455 2.04409 R7 2.87163 0.00083 0.00000 0.00209 0.00191 2.87353 R8 2.63863 -0.00367 0.00000 -0.01879 -0.01871 2.61992 R9 4.28860 -0.01154 0.00000 0.06166 0.06130 4.34990 R10 5.17961 -0.01363 0.00000 0.02337 0.02370 5.20331 R11 2.04803 -0.00249 0.00000 -0.00496 -0.00502 2.04301 R12 2.88145 0.00063 0.00000 -0.00492 -0.00467 2.87677 R13 2.03213 -0.00243 0.00000 -0.00176 -0.00176 2.03036 R14 2.04971 -0.00135 0.00000 -0.00681 -0.00691 2.04280 R15 2.64395 -0.00253 0.00000 -0.01771 -0.01754 2.62641 R16 5.47618 -0.00780 0.00000 -0.12078 -0.12080 5.35539 R17 2.80948 -0.00068 0.00000 0.00198 0.00186 2.81135 R18 2.05065 -0.00088 0.00000 -0.00838 -0.00851 2.04214 R19 5.15641 -0.00795 0.00000 0.04919 0.04924 5.20565 R20 2.82797 -0.00098 0.00000 -0.00804 -0.00780 2.82016 R21 2.05271 -0.00311 0.00000 -0.00278 -0.00278 2.04992 R22 2.05697 -0.00364 0.00000 -0.00204 -0.00204 2.05493 R23 2.94094 0.00426 0.00000 0.00319 0.00327 2.94422 R24 2.05198 -0.00321 0.00000 -0.00235 -0.00235 2.04963 R25 2.05816 -0.00351 0.00000 -0.00274 -0.00274 2.05542 R26 2.64088 -0.00030 0.00000 -0.00544 -0.00570 2.63518 R27 2.25692 -0.00576 0.00000 -0.00247 -0.00247 2.25445 R28 2.62383 -0.00016 0.00000 0.00419 0.00414 2.62797 R29 2.25682 -0.00563 0.00000 -0.00233 -0.00233 2.25448 A1 2.05910 0.00140 0.00000 0.00772 0.00757 2.06668 A2 2.10234 -0.00019 0.00000 -0.00129 -0.00125 2.10110 A3 2.11681 -0.00122 0.00000 -0.00779 -0.00778 2.10903 A4 1.75863 -0.00454 0.00000 -0.00964 -0.00947 1.74916 A5 2.12434 -0.00374 0.00000 0.00401 0.00424 2.12858 A6 2.06177 0.00111 0.00000 0.00082 0.00080 2.06257 A7 2.04244 0.00336 0.00000 0.01058 0.01016 2.05260 A8 1.70348 -0.00484 0.00000 -0.00825 -0.00812 1.69536 A9 1.60046 0.00131 0.00000 -0.01701 -0.01699 1.58346 A10 1.52114 -0.00440 0.00000 -0.00662 -0.00668 1.51446 A11 2.00419 -0.00051 0.00000 0.00011 0.00026 2.00445 A12 1.80568 -0.00465 0.00000 -0.03486 -0.03453 1.77114 A13 2.19964 -0.00363 0.00000 -0.03676 -0.03661 2.16304 A14 2.03879 0.00136 0.00000 0.01502 0.01398 2.05277 A15 2.02064 0.00369 0.00000 0.02333 0.02218 2.04282 A16 1.75606 -0.00483 0.00000 -0.03699 -0.03668 1.71938 A17 1.56797 0.00079 0.00000 -0.00368 -0.00333 1.56464 A18 1.56692 -0.00441 0.00000 -0.03148 -0.03132 1.53560 A19 1.98797 -0.00019 0.00000 0.01389 0.01295 2.00092 A20 2.06406 0.00092 0.00000 0.00379 0.00385 2.06792 A21 2.11471 -0.00105 0.00000 -0.00553 -0.00559 2.10912 A22 2.09902 0.00012 0.00000 0.00028 0.00017 2.09919 A23 1.80903 0.00195 0.00000 0.03033 0.03017 1.83920 A24 1.83643 -0.00646 0.00000 -0.05131 -0.05135 1.78508 A25 2.07060 0.00206 0.00000 0.01813 0.01737 2.08796 A26 1.62620 -0.00192 0.00000 -0.04163 -0.04137 1.58484 A27 2.00680 0.00109 0.00000 0.02014 0.01923 2.02603 A28 2.18092 0.00156 0.00000 0.03828 0.03829 2.21921 A29 1.87743 0.00130 0.00000 0.00242 0.00292 1.88035 A30 1.66571 -0.00564 0.00000 -0.04831 -0.04810 1.61761 A31 1.88885 0.00195 0.00000 -0.01595 -0.01597 1.87288 A32 1.81897 -0.00642 0.00000 -0.03816 -0.03827 1.78069 A33 2.05456 0.00192 0.00000 0.02956 0.02892 2.08348 A34 2.28584 0.00184 0.00000 -0.02078 -0.02081 2.26504 A35 1.86907 0.00176 0.00000 0.00588 0.00516 1.87423 A36 1.57879 -0.00229 0.00000 -0.01562 -0.01512 1.56367 A37 2.00067 0.00106 0.00000 0.02328 0.02216 2.02283 A38 1.63957 -0.00568 0.00000 -0.03061 -0.03087 1.60870 A39 1.92549 0.00077 0.00000 0.00264 0.00253 1.92802 A40 1.86572 -0.00143 0.00000 -0.00443 -0.00442 1.86130 A41 1.95479 0.00043 0.00000 0.00329 0.00343 1.95822 A42 1.87585 -0.00013 0.00000 -0.00197 -0.00194 1.87391 A43 1.93826 0.00066 0.00000 0.00131 0.00130 1.93956 A44 1.90040 -0.00043 0.00000 -0.00137 -0.00145 1.89896 A45 1.95359 0.00073 0.00000 0.00477 0.00443 1.95802 A46 1.92628 0.00058 0.00000 0.00116 0.00131 1.92759 A47 1.86175 -0.00137 0.00000 -0.00138 -0.00133 1.86042 A48 1.94214 0.00057 0.00000 0.00006 0.00017 1.94232 A49 1.90204 -0.00060 0.00000 -0.00336 -0.00329 1.89875 A50 1.87437 -0.00006 0.00000 -0.00167 -0.00173 1.87264 A51 1.87488 -0.00330 0.00000 -0.00541 -0.00556 1.86931 A52 2.30113 -0.00246 0.00000 -0.00438 -0.00431 2.29682 A53 2.10717 0.00576 0.00000 0.00980 0.00987 2.11705 A54 1.87633 -0.00350 0.00000 -0.00570 -0.00531 1.87102 A55 2.28906 -0.00220 0.00000 0.00190 0.00170 2.29077 A56 2.11777 0.00570 0.00000 0.00380 0.00360 2.12137 A57 1.92685 0.00373 0.00000 0.00257 0.00247 1.92932 D1 -1.09861 -0.00018 0.00000 -0.01791 -0.01796 -1.11657 D2 -1.10025 -0.00139 0.00000 -0.03153 -0.03138 -1.13163 D3 -3.04999 -0.00118 0.00000 -0.01116 -0.01121 -3.06120 D4 0.72291 -0.00735 0.00000 -0.02965 -0.02969 0.69323 D5 1.93778 -0.00033 0.00000 -0.03295 -0.03294 1.90484 D6 1.93615 -0.00154 0.00000 -0.04657 -0.04637 1.88978 D7 -0.01359 -0.00133 0.00000 -0.02619 -0.02619 -0.03979 D8 -2.52388 -0.00750 0.00000 -0.04469 -0.04467 -2.56855 D9 0.01929 -0.00006 0.00000 -0.01001 -0.00977 0.00952 D10 3.04971 -0.00018 0.00000 -0.02495 -0.02474 3.02498 D11 -3.01619 0.00003 0.00000 0.00473 0.00487 -3.01132 D12 0.01424 -0.00009 0.00000 -0.01020 -0.01010 0.00413 D13 0.95877 0.00012 0.00000 0.01077 0.01054 0.96931 D14 -1.01047 0.00034 0.00000 0.01544 0.01573 -0.99475 D15 -1.12636 -0.00081 0.00000 0.00459 0.00462 -1.12174 D16 -3.09561 -0.00058 0.00000 0.00926 0.00981 -3.08580 D17 -0.67785 0.00701 0.00000 0.02768 0.02769 -0.65016 D18 -2.85122 0.00530 0.00000 0.02327 0.02323 -2.82798 D19 1.40108 0.00584 0.00000 0.02543 0.02535 1.42644 D20 1.17627 -0.00004 0.00000 0.01485 0.01490 1.19116 D21 -0.99710 -0.00175 0.00000 0.01044 0.01044 -0.98665 D22 -3.02798 -0.00121 0.00000 0.01260 0.01256 -3.01542 D23 1.49401 0.00108 0.00000 0.03152 0.03163 1.52564 D24 -0.67936 -0.00063 0.00000 0.02712 0.02718 -0.65218 D25 -2.71025 -0.00009 0.00000 0.02927 0.02930 -2.68095 D26 3.07452 0.00052 0.00000 0.00970 0.00978 3.08430 D27 0.90115 -0.00119 0.00000 0.00529 0.00533 0.90648 D28 -1.12973 -0.00065 0.00000 0.00745 0.00745 -1.12229 D29 1.14715 0.00024 0.00000 -0.01036 -0.01042 1.13673 D30 -1.88431 0.00044 0.00000 0.00483 0.00484 -1.87946 D31 1.16840 0.00141 0.00000 -0.00817 -0.00811 1.16029 D32 -1.86306 0.00161 0.00000 0.00701 0.00715 -1.85591 D33 3.11145 0.00092 0.00000 -0.02934 -0.02964 3.08181 D34 0.07999 0.00112 0.00000 -0.01416 -0.01437 0.06562 D35 -0.75558 0.00718 0.00000 0.04444 0.04472 -0.71086 D36 2.49615 0.00738 0.00000 0.05962 0.05999 2.55613 D37 -0.98931 0.00000 0.00000 0.01020 0.00950 -0.97981 D38 0.99583 -0.00021 0.00000 -0.00783 -0.00815 0.98769 D39 1.10477 0.00051 0.00000 0.00900 0.00927 1.11405 D40 3.08992 0.00030 0.00000 -0.00903 -0.00837 3.08155 D41 2.88158 -0.00520 0.00000 -0.03645 -0.03678 2.84480 D42 -1.36714 -0.00575 0.00000 -0.03991 -0.04026 -1.40740 D43 0.71298 -0.00693 0.00000 -0.04249 -0.04286 0.67012 D44 0.94955 0.00168 0.00000 0.01728 0.01730 0.96684 D45 2.98401 0.00113 0.00000 0.01382 0.01382 2.99783 D46 -1.21905 -0.00005 0.00000 0.01123 0.01121 -1.20784 D47 0.60144 0.00037 0.00000 0.01744 0.01755 0.61899 D48 2.63591 -0.00018 0.00000 0.01398 0.01407 2.64998 D49 -1.56715 -0.00136 0.00000 0.01140 0.01146 -1.55569 D50 -0.96454 0.00146 0.00000 0.03550 0.03567 -0.92887 D51 1.06993 0.00091 0.00000 0.03204 0.03219 1.10211 D52 -3.13314 -0.00028 0.00000 0.02946 0.02958 -3.10356 D53 0.01315 0.00015 0.00000 -0.00854 -0.00853 0.00463 D54 2.06089 0.00094 0.00000 -0.02423 -0.02447 2.03642 D55 0.00285 0.00045 0.00000 -0.01315 -0.01292 -0.01007 D56 -1.93856 0.00579 0.00000 0.03992 0.04005 -1.89851 D57 -2.01538 -0.00083 0.00000 -0.00267 -0.00260 -2.01799 D58 0.03235 -0.00005 0.00000 -0.01836 -0.01855 0.01380 D59 -2.02568 -0.00053 0.00000 -0.00728 -0.00700 -2.03268 D60 2.31609 0.00481 0.00000 0.04579 0.04597 2.36206 D61 0.03197 -0.00011 0.00000 -0.01098 -0.01100 0.02097 D62 2.07971 0.00068 0.00000 -0.02667 -0.02695 2.05276 D63 0.02167 0.00019 0.00000 -0.01559 -0.01540 0.00628 D64 -1.91974 0.00553 0.00000 0.03748 0.03757 -1.88217 D65 1.95250 -0.00572 0.00000 -0.05176 -0.05185 1.90065 D66 -2.28295 -0.00493 0.00000 -0.06745 -0.06780 -2.35075 D67 1.94220 -0.00542 0.00000 -0.05637 -0.05625 1.88595 D68 0.00079 -0.00008 0.00000 -0.00330 -0.00328 -0.00249 D69 1.90848 -0.00006 0.00000 0.00865 0.00856 1.91704 D70 -1.23691 0.00012 0.00000 0.01191 0.01180 -1.22511 D71 -2.36121 -0.00516 0.00000 -0.05045 -0.05074 -2.41195 D72 0.77658 -0.00498 0.00000 -0.04720 -0.04750 0.72908 D73 -0.01208 0.00003 0.00000 -0.00405 -0.00411 -0.01619 D74 3.12571 0.00021 0.00000 -0.00079 -0.00087 3.12484 D75 2.24525 -0.00048 0.00000 0.01607 0.01659 2.26185 D76 -0.90014 -0.00030 0.00000 0.01932 0.01984 -0.88031 D77 -1.98835 0.00008 0.00000 0.04239 0.04226 -1.94610 D78 1.14677 -0.00012 0.00000 0.04093 0.04080 1.18757 D79 0.01084 0.00010 0.00000 0.00957 0.00955 0.02039 D80 -3.13723 -0.00010 0.00000 0.00810 0.00809 -3.12913 D81 2.32431 0.00524 0.00000 0.07528 0.07562 2.39993 D82 -0.82376 0.00504 0.00000 0.07382 0.07417 -0.74959 D83 -2.34767 0.00019 0.00000 0.04596 0.04570 -2.30197 D84 0.78745 -0.00002 0.00000 0.04449 0.04424 0.83169 D85 -0.02220 0.00009 0.00000 0.01035 0.01024 -0.01197 D86 2.14231 0.00183 0.00000 0.01545 0.01539 2.15770 D87 -2.07721 0.00172 0.00000 0.01132 0.01132 -2.06589 D88 -2.18366 -0.00172 0.00000 0.00351 0.00341 -2.18025 D89 -0.01915 0.00001 0.00000 0.00861 0.00856 -0.01059 D90 2.04452 -0.00010 0.00000 0.00448 0.00449 2.04901 D91 2.03737 -0.00169 0.00000 0.00598 0.00591 2.04328 D92 -2.08130 0.00005 0.00000 0.01108 0.01106 -2.07024 D93 -0.01763 -0.00006 0.00000 0.00695 0.00699 -0.01064 D94 0.01941 0.00008 0.00000 0.01040 0.01045 0.02986 D95 -3.11889 -0.00006 0.00000 0.00761 0.00764 -3.11124 D96 -0.01892 -0.00013 0.00000 -0.01243 -0.01246 -0.03138 D97 3.12838 0.00008 0.00000 -0.01113 -0.01117 3.11721 Item Value Threshold Converged? Maximum Force 0.013631 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.185635 0.001800 NO RMS Displacement 0.038637 0.001200 NO Predicted change in Energy=-1.085107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091120 -0.781477 1.560165 2 6 0 1.436997 -1.448521 0.398867 3 6 0 1.399973 1.258427 0.365247 4 6 0 1.077572 0.606469 1.545551 5 1 0 0.734298 -1.326740 2.414292 6 1 0 0.713493 1.162713 2.389601 7 6 0 -0.350416 -0.778010 -1.021431 8 1 0 -0.151344 -1.303158 -1.945095 9 6 0 -0.333859 0.611613 -1.003716 10 1 0 -0.134351 1.151059 -1.918596 11 1 0 1.330132 2.337221 0.353428 12 1 0 1.373168 -2.528296 0.391728 13 6 0 2.553795 0.688069 -0.447683 14 1 0 2.528747 1.071081 -1.462279 15 1 0 3.469186 1.050900 0.013724 16 6 0 2.568739 -0.869826 -0.435709 17 1 0 2.540549 -1.271620 -1.442765 18 1 0 3.496025 -1.207793 0.021426 19 6 0 -1.546147 -1.226768 -0.258477 20 6 0 -1.526847 1.061933 -0.228379 21 8 0 -2.189989 -0.080502 0.206391 22 8 0 -1.926037 2.154421 0.036986 23 8 0 -1.972692 -2.315764 -0.023094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383182 0.000000 3 C 2.384204 2.707411 0.000000 4 C 1.388088 2.380557 1.386402 0.000000 5 H 1.074321 2.137885 3.365234 2.147055 0.000000 6 H 2.147194 3.362294 2.139726 1.074422 2.489663 7 C 2.956802 2.379428 3.022220 3.247357 3.644434 8 H 3.755358 2.835157 3.782325 4.164315 4.448502 9 C 3.247268 3.057339 2.301869 2.913919 4.071971 10 H 4.163923 3.820679 2.753474 3.710209 5.066355 11 H 3.352554 3.787523 1.081117 2.116707 4.245797 12 H 2.120419 1.081684 3.786911 3.353422 2.437757 13 C 2.886250 2.555172 1.522323 2.481708 3.944734 14 H 3.825430 3.317255 2.156173 3.371768 4.898714 15 H 3.377023 3.244262 2.109094 2.874688 4.346897 16 C 2.484889 1.520607 2.556757 2.885899 3.420007 17 H 3.370263 2.154236 3.312244 3.820675 4.259398 18 H 2.886699 2.107134 3.254826 3.385767 3.656104 19 C 3.234335 3.062748 3.904466 3.674123 3.514842 20 C 3.667534 3.934487 2.992871 3.183908 4.219270 21 O 3.617976 3.881179 3.834814 3.597532 3.870321 22 O 4.476920 4.941877 3.460188 3.700485 4.984721 23 O 3.774612 3.543465 4.929557 4.506019 3.774495 6 7 8 9 10 6 H 0.000000 7 C 4.066134 0.000000 8 H 5.061428 1.081002 0.000000 9 C 3.593780 1.389834 2.141461 0.000000 10 H 4.390847 2.138433 2.454419 1.080653 0.000000 11 H 2.430167 3.797255 4.553059 2.754711 2.951913 12 H 4.248555 2.833948 3.047267 3.836695 4.598681 13 C 3.414994 3.303485 3.677636 2.941694 3.099044 14 H 4.259170 3.450082 3.612895 2.935286 2.703093 15 H 3.640211 4.359566 4.742025 3.961225 4.090156 16 C 3.944050 2.978753 3.140840 3.307925 3.686411 17 H 4.893991 2.962913 2.738543 3.464325 3.640176 18 H 4.355461 4.008413 4.144828 4.362243 4.744207 19 C 4.222311 1.487701 2.189975 2.324794 3.225403 20 C 3.447187 2.323426 3.229981 1.492366 2.191762 21 O 3.839557 2.319071 3.206221 2.321336 3.202805 22 O 3.672247 3.493133 4.362687 2.449153 2.835697 23 O 5.013631 2.448090 2.834920 3.495273 4.357899 11 12 13 14 15 11 H 0.000000 12 H 4.865859 0.000000 13 C 2.204276 3.527535 0.000000 14 H 2.517257 4.210490 1.084772 0.000000 15 H 2.519042 4.164953 1.087421 1.750263 0.000000 16 C 3.527327 2.205576 1.558013 2.196035 2.168406 17 H 4.208938 2.511449 2.197896 2.342813 2.894448 18 H 4.167547 2.527326 2.168446 2.886222 2.258866 19 C 4.620544 3.261770 4.529009 4.830529 5.515019 20 C 3.182324 4.656647 4.103597 4.239155 5.001908 21 O 4.272968 4.326908 4.849948 5.135861 5.774379 22 O 3.276613 5.739202 4.738564 4.823539 5.506971 23 O 5.718452 3.378169 5.449072 5.814201 6.399205 16 17 18 19 20 16 C 0.000000 17 H 1.084618 0.000000 18 H 1.087683 1.749533 0.000000 19 C 4.134139 4.255072 5.049971 0.000000 20 C 4.533046 4.843956 5.517545 2.288980 0.000000 21 O 4.866294 5.149414 5.799634 1.394475 1.390662 22 O 5.438063 5.820465 6.379929 3.415268 1.193022 23 O 4.783889 4.845106 5.580005 1.193004 3.413174 21 22 23 21 O 0.000000 22 O 2.256823 0.000000 23 O 2.257494 4.470832 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 1.140097 -0.681269 1.452544 2 6 0 1.403701 -1.358204 0.275487 3 6 0 1.360261 1.348309 0.220971 4 6 0 1.123432 0.706481 1.426823 5 1 0 0.845622 -1.219309 2.334566 6 1 0 0.819325 1.269810 2.289703 7 6 0 -0.481022 -0.701839 -1.020152 8 1 0 -0.347204 -1.234922 -1.951001 9 6 0 -0.465366 0.687901 -1.015778 10 1 0 -0.332112 1.219447 -1.947181 11 1 0 1.288114 2.426893 0.204731 12 1 0 1.341171 -2.438058 0.282313 13 6 0 2.454348 0.771852 -0.666801 14 1 0 2.356774 1.145890 -1.680362 15 1 0 3.399623 1.139557 -0.274714 16 6 0 2.472477 -0.785864 -0.642331 17 1 0 2.373500 -1.196537 -1.641304 18 1 0 3.430382 -1.118956 -0.249238 19 6 0 -1.618907 -1.144936 -0.170366 20 6 0 -1.601005 1.143958 -0.161676 21 8 0 -2.229879 0.004800 0.329015 22 8 0 -1.982020 2.238381 0.121816 23 8 0 -2.026012 -2.232200 0.104189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334109 0.7776317 0.6067960 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.4354034322 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.582539501 A.U. after 15 cycles Convg = 0.3105D-08 -V/T = 2.0025 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 -0.002697485 -0.001846469 -0.003920034 2 6 -0.000430082 -0.008689206 0.002555318 3 6 -0.000310824 0.008452412 0.003110556 4 6 -0.002868447 0.002092748 -0.003899116 5 1 -0.004717430 0.001703164 -0.003012887 6 1 -0.004699227 -0.001981103 -0.002904014 7 6 0.001584135 0.004515130 -0.006834908 8 1 0.012341933 -0.004771364 0.014250146 9 6 0.000164880 -0.004926186 -0.005482317 10 1 0.012472316 0.004691639 0.013792529 11 1 -0.004928299 -0.005044482 -0.003377967 12 1 -0.004843773 0.005720222 -0.002976407 13 6 -0.005440599 -0.000874815 -0.009468473 14 1 0.000605468 -0.001241067 0.001871286 15 1 -0.002572894 0.000577117 -0.001240715 16 6 -0.005700949 0.000594302 -0.009140169 17 1 0.000548148 0.001444791 0.001846776 18 1 -0.002546733 -0.000698670 -0.001120756 19 6 0.001400993 -0.007097395 0.011711248 20 6 0.001930683 0.007357821 0.012056631 21 8 0.007349758 -0.000070226 0.000746341 22 8 0.001555047 -0.002208153 -0.004361517 23 8 0.001803380 0.002299791 -0.004201550 ------------------------------------------------------------------- Cartesian Forces: Max 0.014250146 RMS 0.005445688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011497226 RMS 0.002834733 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04201 0.00032 0.00112 0.00202 0.00601 Eigenvalues --- 0.00777 0.01364 0.01376 0.01587 0.01703 Eigenvalues --- 0.01971 0.02035 0.02127 0.02503 0.02732 Eigenvalues --- 0.03431 0.03504 0.03636 0.03869 0.03994 Eigenvalues --- 0.04237 0.04687 0.05422 0.06645 0.07071 Eigenvalues --- 0.07324 0.07458 0.07733 0.08176 0.08582 Eigenvalues --- 0.08613 0.11777 0.12029 0.12399 0.12626 Eigenvalues --- 0.15078 0.15271 0.16375 0.19204 0.21921 Eigenvalues --- 0.22598 0.22816 0.23661 0.23701 0.25076 Eigenvalues --- 0.25151 0.25663 0.25938 0.27359 0.28993 Eigenvalues --- 0.29365 0.29584 0.30237 0.30536 0.31042 Eigenvalues --- 0.31361 0.35288 0.35388 0.37446 0.40894 Eigenvalues --- 0.53828 0.85607 0.86934 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43961 0.43175 0.28564 0.27145 0.24087 R10 D66 D8 D36 D81 1 0.23432 -0.12312 -0.12090 0.12018 0.11753 RFO step: Lambda0=5.149761198D-04 Lambda=-2.49223065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05091074 RMS(Int)= 0.00103282 Iteration 2 RMS(Cart)= 0.00103116 RMS(Int)= 0.00052869 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00052869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61383 -0.00218 0.00000 -0.02297 -0.02295 2.59088 R2 2.62311 0.00380 0.00000 0.01966 0.01970 2.64281 R3 2.03017 -0.00169 0.00000 -0.00196 -0.00196 2.02822 R4 4.49647 -0.00913 0.00000 -0.06531 -0.06545 4.43102 R5 5.35767 -0.01150 0.00000 -0.14785 -0.14740 5.21027 R6 2.04409 -0.00227 0.00000 -0.00667 -0.00662 2.03746 R7 2.87353 0.00062 0.00000 -0.00122 -0.00132 2.87221 R8 2.61992 -0.00232 0.00000 -0.02660 -0.02658 2.59334 R9 4.34990 -0.00911 0.00000 -0.03291 -0.03322 4.31668 R10 5.20331 -0.01128 0.00000 -0.11357 -0.11312 5.09019 R11 2.04301 -0.00169 0.00000 -0.00424 -0.00416 2.03885 R12 2.87677 0.00069 0.00000 -0.00238 -0.00235 2.87443 R13 2.03036 -0.00171 0.00000 -0.00208 -0.00208 2.02828 R14 2.04280 -0.00087 0.00000 -0.01255 -0.01264 2.03016 R15 2.62641 -0.00186 0.00000 -0.02883 -0.02823 2.59818 R16 5.35539 -0.00663 0.00000 -0.07526 -0.07550 5.27988 R17 2.81135 -0.00056 0.00000 -0.00285 -0.00272 2.80863 R18 2.04214 -0.00050 0.00000 -0.01068 -0.01072 2.03142 R19 5.20565 -0.00648 0.00000 -0.04457 -0.04483 5.16082 R20 2.82016 -0.00066 0.00000 -0.00649 -0.00627 2.81389 R21 2.04992 -0.00220 0.00000 -0.00252 -0.00252 2.04740 R22 2.05493 -0.00250 0.00000 -0.00264 -0.00264 2.05229 R23 2.94422 0.00294 0.00000 0.00390 0.00381 2.94803 R24 2.04963 -0.00226 0.00000 -0.00256 -0.00256 2.04707 R25 2.05542 -0.00243 0.00000 -0.00260 -0.00260 2.05283 R26 2.63518 0.00008 0.00000 -0.00120 -0.00169 2.63349 R27 2.25445 -0.00357 0.00000 -0.00227 -0.00227 2.25218 R28 2.62797 -0.00001 0.00000 0.00050 0.00007 2.62804 R29 2.25448 -0.00351 0.00000 -0.00226 -0.00226 2.25223 A1 2.06668 0.00093 0.00000 0.00845 0.00804 2.07471 A2 2.10110 -0.00007 0.00000 -0.00146 -0.00138 2.09971 A3 2.10903 -0.00089 0.00000 -0.00956 -0.00948 2.09955 A4 1.74916 -0.00360 0.00000 -0.03046 -0.02989 1.71927 A5 2.12858 -0.00280 0.00000 -0.01771 -0.01748 2.11110 A6 2.06257 0.00083 0.00000 0.00817 0.00730 2.06987 A7 2.05260 0.00259 0.00000 0.02490 0.02357 2.07617 A8 1.69536 -0.00377 0.00000 -0.03440 -0.03386 1.66150 A9 1.58346 0.00060 0.00000 -0.02097 -0.02051 1.56295 A10 1.51446 -0.00348 0.00000 -0.03223 -0.03197 1.48249 A11 2.00445 -0.00015 0.00000 0.00942 0.00858 2.01304 A12 1.77114 -0.00363 0.00000 -0.03555 -0.03493 1.73622 A13 2.16304 -0.00274 0.00000 -0.02485 -0.02462 2.13841 A14 2.05277 0.00095 0.00000 0.01263 0.01145 2.06422 A15 2.04282 0.00279 0.00000 0.02942 0.02791 2.07074 A16 1.71938 -0.00379 0.00000 -0.03987 -0.03927 1.68010 A17 1.56464 0.00042 0.00000 -0.01992 -0.01935 1.54529 A18 1.53560 -0.00357 0.00000 -0.03738 -0.03707 1.49853 A19 2.00092 -0.00016 0.00000 0.00996 0.00872 2.00964 A20 2.06792 0.00082 0.00000 0.00687 0.00646 2.07438 A21 2.10912 -0.00094 0.00000 -0.00977 -0.00967 2.09945 A22 2.09919 0.00009 0.00000 0.00034 0.00041 2.09960 A23 1.83920 0.00151 0.00000 0.01385 0.01361 1.85281 A24 1.78508 -0.00525 0.00000 -0.06382 -0.06377 1.72131 A25 2.08796 0.00189 0.00000 0.03786 0.03624 2.12420 A26 1.58484 -0.00207 0.00000 -0.05557 -0.05449 1.53034 A27 2.02603 0.00103 0.00000 0.03214 0.02928 2.05531 A28 2.21921 0.00138 0.00000 0.01873 0.01860 2.23781 A29 1.88035 0.00090 0.00000 0.00392 0.00374 1.88410 A30 1.61761 -0.00463 0.00000 -0.05789 -0.05762 1.56000 A31 1.87288 0.00147 0.00000 0.00688 0.00674 1.87962 A32 1.78069 -0.00534 0.00000 -0.06354 -0.06351 1.71718 A33 2.08348 0.00161 0.00000 0.03784 0.03617 2.11965 A34 2.26504 0.00148 0.00000 0.01023 0.01014 2.27518 A35 1.87423 0.00143 0.00000 0.00896 0.00850 1.88274 A36 1.56367 -0.00215 0.00000 -0.05240 -0.05124 1.51243 A37 2.02283 0.00097 0.00000 0.03239 0.02933 2.05216 A38 1.60870 -0.00480 0.00000 -0.05632 -0.05612 1.55258 A39 1.92802 0.00055 0.00000 0.00317 0.00322 1.93123 A40 1.86130 -0.00099 0.00000 -0.00417 -0.00405 1.85724 A41 1.95822 0.00035 0.00000 0.00499 0.00467 1.96289 A42 1.87391 -0.00014 0.00000 -0.00342 -0.00346 1.87045 A43 1.93956 0.00053 0.00000 0.00182 0.00189 1.94145 A44 1.89896 -0.00041 0.00000 -0.00316 -0.00306 1.89589 A45 1.95802 0.00049 0.00000 0.00581 0.00537 1.96339 A46 1.92759 0.00048 0.00000 0.00278 0.00293 1.93052 A47 1.86042 -0.00100 0.00000 -0.00361 -0.00350 1.85692 A48 1.94232 0.00044 0.00000 0.00053 0.00063 1.94294 A49 1.89875 -0.00044 0.00000 -0.00347 -0.00333 1.89542 A50 1.87264 -0.00008 0.00000 -0.00275 -0.00282 1.86981 A51 1.86931 -0.00237 0.00000 -0.00676 -0.00643 1.86289 A52 2.29682 -0.00172 0.00000 -0.00279 -0.00297 2.29385 A53 2.11705 0.00409 0.00000 0.00956 0.00938 2.12643 A54 1.87102 -0.00263 0.00000 -0.00870 -0.00822 1.86280 A55 2.29077 -0.00147 0.00000 -0.00010 -0.00035 2.29042 A56 2.12137 0.00410 0.00000 0.00878 0.00853 2.12991 A57 1.92932 0.00266 0.00000 0.00235 0.00213 1.93145 D1 -1.11657 -0.00021 0.00000 -0.00807 -0.00816 -1.12473 D2 -1.13163 -0.00119 0.00000 -0.02106 -0.02058 -1.15221 D3 -3.06120 -0.00051 0.00000 0.01608 0.01608 -3.04511 D4 0.69323 -0.00592 0.00000 -0.05829 -0.05861 0.63462 D5 1.90484 -0.00061 0.00000 -0.03282 -0.03294 1.87190 D6 1.88978 -0.00159 0.00000 -0.04581 -0.04536 1.84442 D7 -0.03979 -0.00090 0.00000 -0.00867 -0.00870 -0.04848 D8 -2.56855 -0.00631 0.00000 -0.08304 -0.08339 -2.65194 D9 0.00952 -0.00005 0.00000 -0.00297 -0.00292 0.00661 D10 3.02498 -0.00034 0.00000 -0.02607 -0.02598 2.99900 D11 -3.01132 0.00028 0.00000 0.02132 0.02128 -2.99004 D12 0.00413 0.00000 0.00000 -0.00179 -0.00178 0.00235 D13 0.96931 0.00007 0.00000 0.00334 0.00351 0.97282 D14 -0.99475 0.00059 0.00000 0.01897 0.01939 -0.97536 D15 -1.12174 -0.00069 0.00000 -0.00555 -0.00579 -1.12753 D16 -3.08580 -0.00017 0.00000 0.01008 0.01009 -3.07571 D17 -0.65016 0.00568 0.00000 0.05508 0.05536 -0.59480 D18 -2.82798 0.00438 0.00000 0.04800 0.04831 -2.77967 D19 1.42644 0.00479 0.00000 0.05186 0.05212 1.47856 D20 1.19116 0.00003 0.00000 0.00669 0.00673 1.19790 D21 -0.98665 -0.00127 0.00000 -0.00039 -0.00032 -0.98697 D22 -3.01542 -0.00086 0.00000 0.00347 0.00349 -3.01193 D23 1.52564 0.00109 0.00000 0.02249 0.02222 1.54786 D24 -0.65218 -0.00021 0.00000 0.01541 0.01517 -0.63701 D25 -2.68095 0.00020 0.00000 0.01927 0.01898 -2.66197 D26 3.08430 0.00014 0.00000 -0.01619 -0.01630 3.06800 D27 0.90648 -0.00115 0.00000 -0.02327 -0.02336 0.88313 D28 -1.12229 -0.00075 0.00000 -0.01941 -0.01954 -1.14183 D29 1.13673 0.00030 0.00000 0.00485 0.00487 1.14160 D30 -1.87946 0.00066 0.00000 0.02858 0.02868 -1.85078 D31 1.16029 0.00122 0.00000 0.01625 0.01576 1.17605 D32 -1.85591 0.00158 0.00000 0.03998 0.03958 -1.81633 D33 3.08181 0.00048 0.00000 -0.02109 -0.02129 3.06052 D34 0.06562 0.00085 0.00000 0.00264 0.00252 0.06814 D35 -0.71086 0.00591 0.00000 0.06226 0.06270 -0.64816 D36 2.55613 0.00627 0.00000 0.08599 0.08652 2.64265 D37 -0.97981 -0.00019 0.00000 -0.00234 -0.00275 -0.98257 D38 0.98769 -0.00035 0.00000 -0.01706 -0.01758 0.97011 D39 1.11405 0.00050 0.00000 0.00577 0.00617 1.12021 D40 3.08155 0.00034 0.00000 -0.00895 -0.00866 3.07289 D41 2.84480 -0.00429 0.00000 -0.05016 -0.05063 2.79417 D42 -1.40740 -0.00472 0.00000 -0.05492 -0.05536 -1.46276 D43 0.67012 -0.00565 0.00000 -0.05858 -0.05902 0.61110 D44 0.96684 0.00128 0.00000 0.00521 0.00519 0.97204 D45 2.99783 0.00084 0.00000 0.00044 0.00046 2.99829 D46 -1.20784 -0.00009 0.00000 -0.00322 -0.00320 -1.21104 D47 0.61899 0.00017 0.00000 -0.00813 -0.00780 0.61119 D48 2.64998 -0.00027 0.00000 -0.01290 -0.01254 2.63744 D49 -1.55569 -0.00120 0.00000 -0.01655 -0.01620 -1.57189 D50 -0.92887 0.00134 0.00000 0.03145 0.03153 -0.89734 D51 1.10211 0.00091 0.00000 0.02668 0.02680 1.12891 D52 -3.10356 -0.00002 0.00000 0.02302 0.02314 -3.08042 D53 0.00463 0.00008 0.00000 -0.00048 -0.00048 0.00415 D54 2.03642 0.00023 0.00000 -0.03184 -0.03237 2.00405 D55 -0.01007 0.00029 0.00000 -0.00110 -0.00112 -0.01119 D56 -1.89851 0.00487 0.00000 0.06474 0.06496 -1.83355 D57 -2.01799 -0.00023 0.00000 0.02873 0.02922 -1.98877 D58 0.01380 -0.00009 0.00000 -0.00263 -0.00267 0.01113 D59 -2.03268 -0.00003 0.00000 0.02811 0.02858 -2.00410 D60 2.36206 0.00456 0.00000 0.09394 0.09465 2.45672 D61 0.02097 -0.00002 0.00000 0.00100 0.00106 0.02204 D62 2.05276 0.00013 0.00000 -0.03036 -0.03082 2.02194 D63 0.00628 0.00019 0.00000 0.00038 0.00043 0.00671 D64 -1.88217 0.00477 0.00000 0.06622 0.06650 -1.81566 D65 1.90065 -0.00480 0.00000 -0.06461 -0.06479 1.83586 D66 -2.35075 -0.00466 0.00000 -0.09598 -0.09667 -2.44742 D67 1.88595 -0.00460 0.00000 -0.06524 -0.06542 1.82053 D68 -0.00249 -0.00001 0.00000 0.00060 0.00065 -0.00184 D69 1.91704 -0.00032 0.00000 -0.01496 -0.01484 1.90221 D70 -1.22511 -0.00001 0.00000 -0.00811 -0.00800 -1.23312 D71 -2.41195 -0.00490 0.00000 -0.09765 -0.09847 -2.51042 D72 0.72908 -0.00460 0.00000 -0.09079 -0.09164 0.63744 D73 -0.01619 -0.00008 0.00000 -0.00460 -0.00465 -0.02084 D74 3.12484 0.00023 0.00000 0.00226 0.00218 3.12702 D75 2.26185 -0.00039 0.00000 -0.00931 -0.00847 2.25338 D76 -0.88031 -0.00008 0.00000 -0.00246 -0.00164 -0.88194 D77 -1.94610 0.00023 0.00000 0.01991 0.01985 -1.92625 D78 1.18757 0.00006 0.00000 0.01603 0.01594 1.20351 D79 0.02039 0.00009 0.00000 0.00357 0.00354 0.02393 D80 -3.12913 -0.00007 0.00000 -0.00032 -0.00037 -3.12950 D81 2.39993 0.00487 0.00000 0.09961 0.10052 2.50045 D82 -0.74959 0.00470 0.00000 0.09572 0.09662 -0.65297 D83 -2.30197 0.00019 0.00000 0.01534 0.01463 -2.28734 D84 0.83169 0.00002 0.00000 0.01145 0.01072 0.84241 D85 -0.01197 0.00006 0.00000 0.00301 0.00296 -0.00901 D86 2.15770 0.00140 0.00000 0.01143 0.01136 2.16906 D87 -2.06589 0.00129 0.00000 0.00621 0.00621 -2.05968 D88 -2.18025 -0.00132 0.00000 -0.00623 -0.00624 -2.18649 D89 -0.01059 0.00002 0.00000 0.00218 0.00217 -0.00842 D90 2.04901 -0.00009 0.00000 -0.00304 -0.00298 2.04603 D91 2.04328 -0.00121 0.00000 -0.00117 -0.00122 2.04206 D92 -2.07024 0.00012 0.00000 0.00724 0.00718 -2.06306 D93 -0.01064 0.00001 0.00000 0.00202 0.00203 -0.00861 D94 0.02986 0.00019 0.00000 0.00703 0.00706 0.03691 D95 -3.11124 -0.00007 0.00000 0.00103 0.00103 -3.11021 D96 -0.03138 -0.00019 0.00000 -0.00661 -0.00661 -0.03799 D97 3.11721 -0.00002 0.00000 -0.00314 -0.00311 3.11410 Item Value Threshold Converged? Maximum Force 0.011497 0.000450 NO RMS Force 0.002835 0.000300 NO Maximum Displacement 0.240608 0.001800 NO RMS Displacement 0.051081 0.001200 NO Predicted change in Energy=-1.331356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025427 -0.786217 1.527240 2 6 0 1.418284 -1.454462 0.396379 3 6 0 1.389657 1.268051 0.370175 4 6 0 1.014361 0.612207 1.515746 5 1 0 0.606974 -1.324175 2.356361 6 1 0 0.589244 1.156978 2.337035 7 6 0 -0.313273 -0.771211 -1.029429 8 1 0 -0.076678 -1.328534 -1.916877 9 6 0 -0.301033 0.603553 -1.014740 10 1 0 -0.063449 1.171732 -1.895827 11 1 0 1.305159 2.343378 0.345946 12 1 0 1.339482 -2.529612 0.378699 13 6 0 2.523455 0.689925 -0.462867 14 1 0 2.489473 1.075863 -1.474667 15 1 0 3.446211 1.046359 -0.014622 16 6 0 2.534884 -0.870031 -0.453189 17 1 0 2.498197 -1.270452 -1.459059 18 1 0 3.466954 -1.206943 -0.008437 19 6 0 -1.467894 -1.227771 -0.212498 20 6 0 -1.451683 1.062009 -0.188253 21 8 0 -2.086803 -0.081812 0.283280 22 8 0 -1.833268 2.156640 0.088568 23 8 0 -1.871569 -2.320047 0.041214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371034 0.000000 3 C 2.385683 2.722790 0.000000 4 C 1.398515 2.384797 1.372338 0.000000 5 H 1.073286 2.125259 3.358149 2.149924 0.000000 6 H 2.149890 3.357539 2.126391 1.073320 2.481291 7 C 2.885984 2.344793 3.002908 3.186594 3.551929 8 H 3.656595 2.757159 3.758058 4.091423 4.327581 9 C 3.186318 3.030303 2.284290 2.851964 3.988099 10 H 4.091039 3.787695 2.693614 3.621267 4.975954 11 H 3.356795 3.799859 1.078914 2.109490 4.240304 12 H 2.111209 1.078179 3.798004 3.357023 2.429155 13 C 2.895446 2.560879 1.521080 2.489641 3.959488 14 H 3.823902 3.324275 2.156380 3.366527 4.897016 15 H 3.405271 3.245846 2.103955 2.905926 4.393434 16 C 2.491503 1.519908 2.561419 2.895812 3.437536 17 H 3.364747 2.154698 3.319481 3.820424 4.258761 18 H 2.914853 2.102900 3.253322 3.412866 3.712883 19 C 3.072183 2.958403 3.838520 3.540331 3.303545 20 C 3.534817 3.861494 2.903018 3.031058 4.050556 21 O 3.424850 3.765979 3.730343 3.408498 3.619056 22 O 4.347680 4.869024 3.355017 3.539929 4.818063 23 O 3.599095 3.420309 4.859862 4.370463 3.534803 6 7 8 9 10 6 H 0.000000 7 C 3.983156 0.000000 8 H 4.971618 1.074313 0.000000 9 C 3.511875 1.374898 2.144096 0.000000 10 H 4.282913 2.141981 2.500389 1.074982 0.000000 11 H 2.425803 3.769833 4.529103 2.730990 2.876001 12 H 4.241330 2.793993 2.952586 3.801274 4.565263 13 C 3.434933 3.240823 3.598473 2.879193 2.996261 14 H 4.259874 3.386046 3.544264 2.867322 2.589205 15 H 3.701998 4.297339 4.655045 3.903608 3.984014 16 C 3.959752 2.907545 3.028674 3.244876 3.605737 17 H 4.893552 2.887592 2.615904 3.397794 3.566098 18 H 4.401202 3.939848 4.026693 4.299799 4.656617 19 C 4.052032 1.486261 2.202395 2.314931 3.250180 20 C 3.248305 2.316086 3.254762 1.489046 2.203416 21 O 3.593569 2.311685 3.230419 2.311613 3.227048 22 O 3.453041 3.483190 4.387921 2.444812 2.835511 23 O 4.839018 2.444065 2.835287 3.482680 4.383371 11 12 13 14 15 11 H 0.000000 12 H 4.873220 0.000000 13 C 2.207336 3.532059 0.000000 14 H 2.514722 4.213893 1.083440 0.000000 15 H 2.529105 4.169002 1.086025 1.745838 0.000000 16 C 3.532257 2.207992 1.560028 2.198178 2.166890 17 H 4.212024 2.511067 2.199116 2.346383 2.890111 18 H 4.171777 2.534850 2.166750 2.883835 2.253407 19 C 4.555742 3.150502 4.435212 4.749796 5.418418 20 C 3.086657 4.583860 4.001947 4.145814 4.900996 21 O 4.170237 4.211919 4.733581 5.037152 5.654712 22 O 3.154494 5.666698 4.629942 4.722062 5.395949 23 O 5.650839 3.235531 5.350725 5.731386 6.294012 16 17 18 19 20 16 C 0.000000 17 H 1.083262 0.000000 18 H 1.086309 1.745517 0.000000 19 C 4.025934 4.157598 4.939109 0.000000 20 C 4.437983 4.759924 5.419730 2.289966 0.000000 21 O 4.745911 5.046864 5.674085 1.393580 1.390700 22 O 5.341815 5.736000 6.278172 3.417364 1.191827 23 O 4.665169 4.737861 5.453557 1.191801 3.415737 21 22 23 21 O 0.000000 22 O 2.261163 0.000000 23 O 2.261552 4.477101 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 1.005024 -0.689260 1.443446 2 6 0 1.353015 -1.364895 0.302326 3 6 0 1.319995 1.357344 0.258674 4 6 0 0.991778 0.709041 1.422842 5 1 0 0.620841 -1.221901 2.292351 6 1 0 0.599284 1.259042 2.256786 7 6 0 -0.435201 -0.693138 -1.057482 8 1 0 -0.233717 -1.256327 -1.949877 9 6 0 -0.424081 0.681707 -1.052697 10 1 0 -0.222744 1.244035 -1.946474 11 1 0 1.233263 2.432397 0.230502 12 1 0 1.274895 -2.440216 0.295175 13 6 0 2.420167 0.774587 -0.615226 14 1 0 2.345138 1.153519 -1.627463 15 1 0 3.359725 1.134984 -0.206822 16 6 0 2.433904 -0.785254 -0.595347 17 1 0 2.357381 -1.192623 -1.596172 18 1 0 3.383484 -1.118201 -0.186065 19 6 0 -1.555548 -1.145172 -0.191768 20 6 0 -1.541207 1.144735 -0.183852 21 8 0 -2.155482 0.003577 0.320600 22 8 0 -1.912729 2.240878 0.100567 23 8 0 -1.947367 -2.236063 0.085404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315305 0.8237561 0.6332853 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.2381259393 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.595787342 A.U. after 14 cycles Convg = 0.9239D-08 -V/T = 2.0022 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 -0.001590393 0.002840597 0.000273770 2 6 0.001986611 -0.005484719 -0.000481617 3 6 0.003014739 0.006910698 -0.000535131 4 6 -0.001411064 -0.003318537 0.000973362 5 1 -0.003809391 0.001218471 -0.002234656 6 1 -0.003762052 -0.001317369 -0.002208467 7 6 -0.003953865 0.001118877 -0.005958116 8 1 0.010798711 -0.004652034 0.010598691 9 6 -0.004344087 -0.000557097 -0.006504301 10 1 0.010684130 0.004338473 0.010766575 11 1 -0.004307441 -0.003615462 -0.002965326 12 1 -0.004152229 0.003250813 -0.002781512 13 6 -0.003835151 -0.001622344 -0.005478289 14 1 0.000143623 -0.000889027 0.001119840 15 1 -0.001081323 0.000604687 -0.000896555 16 6 -0.003914594 0.001332071 -0.005503979 17 1 0.000177095 0.000963454 0.001063942 18 1 -0.001129049 -0.000689344 -0.000875444 19 6 0.003120873 -0.004500332 0.007700602 20 6 0.002821968 0.004058048 0.007585248 21 8 0.005084596 -0.000064661 0.002468078 22 8 -0.000274148 -0.000753109 -0.003111656 23 8 -0.000267559 0.000827848 -0.003015059 ------------------------------------------------------------------- Cartesian Forces: Max 0.010798711 RMS 0.004125256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007632691 RMS 0.001841891 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04195 0.00051 0.00137 0.00202 0.00546 Eigenvalues --- 0.00775 0.01330 0.01377 0.01541 0.01679 Eigenvalues --- 0.01977 0.02022 0.02114 0.02488 0.02723 Eigenvalues --- 0.03416 0.03498 0.03616 0.03862 0.03993 Eigenvalues --- 0.04234 0.04665 0.05408 0.06522 0.06978 Eigenvalues --- 0.07182 0.07385 0.07724 0.08063 0.08500 Eigenvalues --- 0.08552 0.11763 0.11889 0.12355 0.12536 Eigenvalues --- 0.15047 0.15139 0.16349 0.19075 0.21900 Eigenvalues --- 0.22558 0.22785 0.23633 0.23661 0.25024 Eigenvalues --- 0.25115 0.25636 0.25840 0.27280 0.28958 Eigenvalues --- 0.29365 0.29588 0.30224 0.30535 0.31033 Eigenvalues --- 0.31369 0.35288 0.35387 0.37436 0.40794 Eigenvalues --- 0.53767 0.85606 0.86927 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43749 -0.43283 -0.28505 -0.26739 -0.24206 R10 D66 D8 D36 D81 1 -0.23178 0.12583 0.12279 -0.12209 -0.12099 RFO step: Lambda0=6.219309882D-05 Lambda=-1.57888132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04286346 RMS(Int)= 0.00083243 Iteration 2 RMS(Cart)= 0.00073822 RMS(Int)= 0.00043843 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00043843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59088 0.00160 0.00000 0.00350 0.00345 2.59433 R2 2.64281 -0.00073 0.00000 0.00289 0.00282 2.64563 R3 2.02822 -0.00085 0.00000 -0.00139 -0.00139 2.02683 R4 4.43102 -0.00503 0.00000 -0.07545 -0.07566 4.35536 R5 5.21027 -0.00763 0.00000 -0.16338 -0.16299 5.04729 R6 2.03746 -0.00084 0.00000 -0.00379 -0.00380 2.03366 R7 2.87221 0.00065 0.00000 -0.00161 -0.00171 2.87050 R8 2.59334 0.00220 0.00000 0.00606 0.00606 2.59940 R9 4.31668 -0.00466 0.00000 -0.03653 -0.03682 4.27987 R10 5.09019 -0.00750 0.00000 -0.12468 -0.12422 4.96598 R11 2.03885 -0.00111 0.00000 -0.00576 -0.00574 2.03311 R12 2.87443 0.00057 0.00000 -0.00284 -0.00282 2.87161 R13 2.02828 -0.00087 0.00000 -0.00152 -0.00152 2.02676 R14 2.03016 -0.00007 0.00000 -0.00707 -0.00714 2.02302 R15 2.59818 0.00138 0.00000 0.00467 0.00534 2.60352 R16 5.27988 -0.00440 0.00000 -0.09614 -0.09629 5.18359 R17 2.80863 -0.00031 0.00000 -0.00518 -0.00507 2.80356 R18 2.03142 -0.00029 0.00000 -0.00904 -0.00909 2.02233 R19 5.16082 -0.00431 0.00000 -0.06276 -0.06290 5.09792 R20 2.81389 -0.00026 0.00000 -0.00606 -0.00586 2.80803 R21 2.04740 -0.00137 0.00000 -0.00243 -0.00243 2.04497 R22 2.05229 -0.00109 0.00000 -0.00086 -0.00086 2.05143 R23 2.94803 0.00151 0.00000 0.00087 0.00077 2.94880 R24 2.04707 -0.00135 0.00000 -0.00237 -0.00237 2.04470 R25 2.05283 -0.00111 0.00000 -0.00109 -0.00109 2.05174 R26 2.63349 0.00063 0.00000 -0.00078 -0.00122 2.63226 R27 2.25218 -0.00131 0.00000 -0.00052 -0.00052 2.25166 R28 2.62804 0.00064 0.00000 0.00082 0.00043 2.62847 R29 2.25223 -0.00133 0.00000 -0.00046 -0.00046 2.25176 A1 2.07471 0.00067 0.00000 0.00343 0.00324 2.07795 A2 2.09971 0.00000 0.00000 -0.00227 -0.00229 2.09743 A3 2.09955 -0.00074 0.00000 -0.00420 -0.00424 2.09531 A4 1.71927 -0.00194 0.00000 -0.01660 -0.01634 1.70293 A5 2.11110 -0.00124 0.00000 -0.00149 -0.00145 2.10965 A6 2.06987 0.00038 0.00000 0.00316 0.00257 2.07245 A7 2.07617 0.00115 0.00000 0.01549 0.01499 2.09116 A8 1.66150 -0.00212 0.00000 -0.02208 -0.02188 1.63963 A9 1.56295 -0.00033 0.00000 -0.02791 -0.02747 1.53549 A10 1.48249 -0.00203 0.00000 -0.02284 -0.02281 1.45968 A11 2.01304 0.00037 0.00000 0.00923 0.00865 2.02169 A12 1.73622 -0.00209 0.00000 -0.02252 -0.02220 1.71402 A13 2.13841 -0.00142 0.00000 -0.01069 -0.01078 2.12764 A14 2.06422 0.00050 0.00000 0.00574 0.00483 2.06905 A15 2.07074 0.00111 0.00000 0.01661 0.01590 2.08664 A16 1.68010 -0.00213 0.00000 -0.02691 -0.02670 1.65340 A17 1.54529 -0.00038 0.00000 -0.02610 -0.02561 1.51968 A18 1.49853 -0.00197 0.00000 -0.02583 -0.02556 1.47297 A19 2.00964 0.00051 0.00000 0.01342 0.01259 2.02223 A20 2.07438 0.00060 0.00000 0.00299 0.00283 2.07721 A21 2.09945 -0.00070 0.00000 -0.00373 -0.00379 2.09565 A22 2.09960 0.00002 0.00000 -0.00264 -0.00272 2.09688 A23 1.85281 0.00072 0.00000 0.01169 0.01155 1.86436 A24 1.72131 -0.00327 0.00000 -0.05236 -0.05236 1.66896 A25 2.12420 0.00149 0.00000 0.03550 0.03401 2.15821 A26 1.53034 -0.00203 0.00000 -0.05975 -0.05870 1.47164 A27 2.05531 0.00075 0.00000 0.02599 0.02317 2.07848 A28 2.23781 0.00085 0.00000 0.01961 0.01959 2.25739 A29 1.88410 0.00056 0.00000 0.00160 0.00140 1.88550 A30 1.56000 -0.00303 0.00000 -0.04887 -0.04857 1.51142 A31 1.87962 0.00058 0.00000 0.00030 0.00026 1.87988 A32 1.71718 -0.00306 0.00000 -0.04549 -0.04557 1.67161 A33 2.11965 0.00162 0.00000 0.03831 0.03687 2.15651 A34 2.27518 0.00066 0.00000 0.00558 0.00556 2.28074 A35 1.88274 0.00045 0.00000 0.00047 -0.00006 1.88268 A36 1.51243 -0.00207 0.00000 -0.05521 -0.05418 1.45825 A37 2.05216 0.00079 0.00000 0.02726 0.02448 2.07664 A38 1.55258 -0.00275 0.00000 -0.04020 -0.04006 1.51253 A39 1.93123 0.00015 0.00000 0.00071 0.00074 1.93198 A40 1.85724 -0.00043 0.00000 -0.00067 -0.00066 1.85659 A41 1.96289 0.00034 0.00000 0.00430 0.00422 1.96711 A42 1.87045 -0.00009 0.00000 -0.00338 -0.00339 1.86705 A43 1.94145 0.00030 0.00000 -0.00138 -0.00140 1.94005 A44 1.89589 -0.00034 0.00000 0.00005 0.00011 1.89600 A45 1.96339 0.00042 0.00000 0.00435 0.00415 1.96754 A46 1.93052 0.00013 0.00000 0.00013 0.00019 1.93070 A47 1.85692 -0.00045 0.00000 0.00041 0.00047 1.85739 A48 1.94294 0.00027 0.00000 -0.00147 -0.00144 1.94151 A49 1.89542 -0.00035 0.00000 -0.00057 -0.00049 1.89493 A50 1.86981 -0.00009 0.00000 -0.00316 -0.00319 1.86662 A51 1.86289 -0.00149 0.00000 -0.00418 -0.00395 1.85894 A52 2.29385 -0.00051 0.00000 -0.00101 -0.00113 2.29271 A53 2.12643 0.00200 0.00000 0.00516 0.00504 2.13147 A54 1.86280 -0.00145 0.00000 -0.00358 -0.00321 1.85959 A55 2.29042 -0.00059 0.00000 -0.00061 -0.00080 2.28962 A56 2.12991 0.00203 0.00000 0.00412 0.00393 2.13384 A57 1.93145 0.00191 0.00000 0.00448 0.00415 1.93560 D1 -1.12473 -0.00037 0.00000 -0.00786 -0.00785 -1.13258 D2 -1.15221 -0.00092 0.00000 -0.01887 -0.01853 -1.17075 D3 -3.04511 0.00020 0.00000 0.01878 0.01875 -3.02637 D4 0.63462 -0.00370 0.00000 -0.03955 -0.03964 0.59498 D5 1.87190 -0.00098 0.00000 -0.03197 -0.03199 1.83992 D6 1.84442 -0.00154 0.00000 -0.04298 -0.04267 1.80175 D7 -0.04848 -0.00042 0.00000 -0.00533 -0.00539 -0.05387 D8 -2.65194 -0.00432 0.00000 -0.06366 -0.06377 -2.71571 D9 0.00661 0.00002 0.00000 -0.00075 -0.00068 0.00593 D10 2.99900 -0.00061 0.00000 -0.02662 -0.02659 2.97241 D11 -2.99004 0.00057 0.00000 0.02319 0.02326 -2.96678 D12 0.00235 -0.00006 0.00000 -0.00268 -0.00264 -0.00029 D13 0.97282 0.00004 0.00000 0.00375 0.00379 0.97661 D14 -0.97536 0.00045 0.00000 0.01824 0.01858 -0.95678 D15 -1.12753 -0.00030 0.00000 -0.00400 -0.00407 -1.13160 D16 -3.07571 0.00011 0.00000 0.01050 0.01072 -3.06499 D17 -0.59480 0.00348 0.00000 0.03514 0.03525 -0.55955 D18 -2.77967 0.00271 0.00000 0.03371 0.03388 -2.74579 D19 1.47856 0.00300 0.00000 0.03715 0.03730 1.51586 D20 1.19790 0.00023 0.00000 0.00623 0.00626 1.20415 D21 -0.98697 -0.00054 0.00000 0.00480 0.00488 -0.98209 D22 -3.01193 -0.00025 0.00000 0.00824 0.00830 -3.00362 D23 1.54786 0.00110 0.00000 0.02356 0.02337 1.57123 D24 -0.63701 0.00033 0.00000 0.02213 0.02199 -0.61502 D25 -2.66197 0.00061 0.00000 0.02558 0.02541 -2.63655 D26 3.06800 -0.00028 0.00000 -0.01945 -0.01960 3.04840 D27 0.88313 -0.00105 0.00000 -0.02088 -0.02097 0.86215 D28 -1.14183 -0.00077 0.00000 -0.01743 -0.01755 -1.15938 D29 1.14160 0.00025 0.00000 0.00141 0.00137 1.14297 D30 -1.85078 0.00094 0.00000 0.02738 0.02739 -1.82339 D31 1.17605 0.00079 0.00000 0.01118 0.01095 1.18700 D32 -1.81633 0.00148 0.00000 0.03715 0.03697 -1.77936 D33 3.06052 -0.00043 0.00000 -0.02916 -0.02915 3.03137 D34 0.06814 0.00026 0.00000 -0.00319 -0.00313 0.06501 D35 -0.64816 0.00368 0.00000 0.04165 0.04177 -0.60638 D36 2.64265 0.00437 0.00000 0.06762 0.06779 2.71044 D37 -0.98257 0.00006 0.00000 -0.00276 -0.00293 -0.98550 D38 0.97011 -0.00052 0.00000 -0.02050 -0.02076 0.94935 D39 1.12021 0.00019 0.00000 0.00245 0.00261 1.12283 D40 3.07289 -0.00039 0.00000 -0.01529 -0.01522 3.05767 D41 2.79417 -0.00282 0.00000 -0.03776 -0.03798 2.75619 D42 -1.46276 -0.00310 0.00000 -0.04177 -0.04199 -1.50475 D43 0.61110 -0.00359 0.00000 -0.03971 -0.03989 0.57121 D44 0.97204 0.00060 0.00000 0.00025 0.00015 0.97219 D45 2.99829 0.00033 0.00000 -0.00376 -0.00386 2.99443 D46 -1.21104 -0.00017 0.00000 -0.00170 -0.00176 -1.21280 D47 0.61119 -0.00026 0.00000 -0.01414 -0.01395 0.59724 D48 2.63744 -0.00053 0.00000 -0.01816 -0.01796 2.61948 D49 -1.57189 -0.00103 0.00000 -0.01610 -0.01586 -1.58775 D50 -0.89734 0.00115 0.00000 0.02844 0.02861 -0.86873 D51 1.12891 0.00088 0.00000 0.02442 0.02460 1.15351 D52 -3.08042 0.00038 0.00000 0.02648 0.02670 -3.05372 D53 0.00415 0.00007 0.00000 0.00064 0.00066 0.00480 D54 2.00405 -0.00083 0.00000 -0.04257 -0.04314 1.96091 D55 -0.01119 -0.00002 0.00000 -0.00191 -0.00195 -0.01313 D56 -1.83355 0.00311 0.00000 0.05178 0.05194 -1.78162 D57 -1.98877 0.00089 0.00000 0.03985 0.04037 -1.94840 D58 0.01113 -0.00001 0.00000 -0.00337 -0.00343 0.00770 D59 -2.00410 0.00080 0.00000 0.03729 0.03776 -1.96634 D60 2.45672 0.00392 0.00000 0.09098 0.09165 2.54836 D61 0.02204 0.00015 0.00000 0.00301 0.00312 0.02515 D62 2.02194 -0.00075 0.00000 -0.04021 -0.04068 1.98126 D63 0.00671 0.00006 0.00000 0.00045 0.00051 0.00722 D64 -1.81566 0.00319 0.00000 0.05414 0.05440 -1.76127 D65 1.83586 -0.00308 0.00000 -0.05256 -0.05270 1.78316 D66 -2.44742 -0.00398 0.00000 -0.09577 -0.09650 -2.54392 D67 1.82053 -0.00317 0.00000 -0.05511 -0.05531 1.76522 D68 -0.00184 -0.00004 0.00000 -0.00142 -0.00142 -0.00326 D69 1.90221 -0.00053 0.00000 -0.02339 -0.02323 1.87898 D70 -1.23312 -0.00028 0.00000 -0.01765 -0.01755 -1.25066 D71 -2.51042 -0.00428 0.00000 -0.10855 -0.10910 -2.61952 D72 0.63744 -0.00403 0.00000 -0.10281 -0.10342 0.53402 D73 -0.02084 -0.00016 0.00000 -0.01556 -0.01559 -0.03643 D74 3.12702 0.00009 0.00000 -0.00982 -0.00991 3.11711 D75 2.25338 -0.00035 0.00000 -0.01422 -0.01344 2.23994 D76 -0.88194 -0.00010 0.00000 -0.00848 -0.00775 -0.88970 D77 -1.92625 0.00071 0.00000 0.03593 0.03565 -1.89060 D78 1.20351 0.00037 0.00000 0.02978 0.02955 1.23305 D79 0.02393 0.00022 0.00000 0.01792 0.01795 0.04188 D80 -3.12950 -0.00012 0.00000 0.01177 0.01185 -3.11765 D81 2.50045 0.00437 0.00000 0.11369 0.11422 2.61468 D82 -0.65297 0.00403 0.00000 0.10754 0.10812 -0.54485 D83 -2.28734 0.00055 0.00000 0.02864 0.02801 -2.25934 D84 0.84241 0.00020 0.00000 0.02249 0.02190 0.86432 D85 -0.00901 0.00002 0.00000 0.00265 0.00266 -0.00635 D86 2.16906 0.00073 0.00000 0.00500 0.00496 2.17402 D87 -2.05968 0.00056 0.00000 -0.00007 -0.00008 -2.05975 D88 -2.18649 -0.00067 0.00000 -0.00049 -0.00045 -2.18694 D89 -0.00842 0.00003 0.00000 0.00186 0.00185 -0.00657 D90 2.04603 -0.00013 0.00000 -0.00322 -0.00319 2.04284 D91 2.04206 -0.00052 0.00000 0.00442 0.00444 2.04651 D92 -2.06306 0.00018 0.00000 0.00676 0.00674 -2.05631 D93 -0.00861 0.00001 0.00000 0.00169 0.00170 -0.00690 D94 0.03691 0.00035 0.00000 0.02770 0.02783 0.06474 D95 -3.11021 0.00012 0.00000 0.02261 0.02277 -3.08744 D96 -0.03799 -0.00038 0.00000 -0.02855 -0.02871 -0.06670 D97 3.11410 -0.00006 0.00000 -0.02306 -0.02324 3.09086 Item Value Threshold Converged? Maximum Force 0.007633 0.000450 NO RMS Force 0.001842 0.000300 NO Maximum Displacement 0.195343 0.001800 NO RMS Displacement 0.042971 0.001200 NO Predicted change in Energy=-8.646958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970555 -0.786405 1.507204 2 6 0 1.396658 -1.457282 0.387786 3 6 0 1.380536 1.276611 0.368695 4 6 0 0.965205 0.613574 1.500066 5 1 0 0.503603 -1.321226 2.311125 6 1 0 0.494022 1.153280 2.298186 7 6 0 -0.281780 -0.770990 -1.034799 8 1 0 -0.003405 -1.359455 -1.884659 9 6 0 -0.274574 0.606675 -1.024556 10 1 0 0.003697 1.203106 -1.868418 11 1 0 1.276878 2.346876 0.332756 12 1 0 1.298233 -2.528514 0.357656 13 6 0 2.499917 0.690288 -0.475318 14 1 0 2.459416 1.076092 -1.485550 15 1 0 3.429219 1.042566 -0.038553 16 6 0 2.505683 -0.870123 -0.468184 17 1 0 2.461481 -1.266878 -1.473857 18 1 0 3.441021 -1.210487 -0.034466 19 6 0 -1.399110 -1.230779 -0.173883 20 6 0 -1.392738 1.062061 -0.158319 21 8 0 -1.987272 -0.085047 0.356802 22 8 0 -1.773859 2.156055 0.120597 23 8 0 -1.791273 -2.324569 0.089869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372858 0.000000 3 C 2.391720 2.734008 0.000000 4 C 1.400008 2.389930 1.375543 0.000000 5 H 1.072552 2.124923 3.360180 2.148103 0.000000 6 H 2.148282 3.358485 2.126982 1.072516 2.474558 7 C 2.833789 2.304756 2.987601 3.146034 3.480632 8 H 3.575153 2.670909 3.733865 4.035767 4.226479 9 C 3.146558 3.007930 2.264808 2.812618 3.930538 10 H 4.035814 3.756123 2.627882 3.552286 4.908232 11 H 3.360151 3.806442 1.075874 2.112839 4.238735 12 H 2.112765 1.076165 3.806031 3.359870 2.430026 13 C 2.906883 2.564017 1.519588 2.502673 3.974384 14 H 3.826510 3.325180 2.154626 3.370533 4.897661 15 H 3.432132 3.249971 2.101839 2.936451 4.434832 16 C 2.503155 1.519005 2.564135 2.906619 3.454907 17 H 3.367557 2.153094 3.321563 3.823501 4.261729 18 H 2.942753 2.102052 3.254811 3.436809 3.760650 19 C 2.939189 2.860611 3.782569 3.434200 3.131096 20 C 3.431610 3.798165 2.831047 2.917410 3.921010 21 O 3.250242 3.651709 3.632684 3.242260 3.398820 22 O 4.255885 4.814538 3.284080 3.432879 4.698588 23 O 3.464459 3.317205 4.806934 4.268432 3.347705 6 7 8 9 10 6 H 0.000000 7 C 3.926000 0.000000 8 H 4.904841 1.070535 0.000000 9 C 3.454003 1.377721 2.163094 0.000000 10 H 4.195652 2.161821 2.562622 1.070172 0.000000 11 H 2.429084 3.744424 4.504770 2.697703 2.788256 12 H 4.238870 2.743038 2.844105 3.770097 4.533896 13 C 3.454027 3.191581 3.529066 2.829568 2.904277 14 H 4.264433 3.336022 3.486641 2.812040 2.488630 15 H 3.753397 4.248882 4.578288 3.857497 3.886950 16 C 3.974134 2.846195 2.922562 3.196921 3.538201 17 H 4.894525 2.822083 2.500598 3.346351 3.506737 18 H 4.439985 3.879829 3.912733 4.252999 4.583013 19 C 3.921583 1.483580 2.211630 2.316131 3.280718 20 C 3.098806 2.315712 3.282414 1.485946 2.212321 21 O 3.385151 2.305597 3.253305 2.306505 3.251907 22 O 3.300111 3.482647 4.417507 2.441272 2.832666 23 O 4.711122 2.440708 2.833139 3.483462 4.416027 11 12 13 14 15 11 H 0.000000 12 H 4.875500 0.000000 13 C 2.212035 3.535332 0.000000 14 H 2.513866 4.211761 1.082152 0.000000 15 H 2.543947 4.177403 1.085571 1.742252 0.000000 16 C 3.535612 2.211381 1.560437 2.196572 2.166998 17 H 4.210268 2.509842 2.197511 2.343000 2.886199 18 H 4.180096 2.546074 2.166327 2.880562 2.253088 19 C 4.496355 3.040117 4.357037 4.682985 5.338461 20 C 3.003124 4.516612 3.923197 4.074412 4.823483 21 O 4.070566 4.094518 4.629086 4.951317 5.546728 22 O 3.064053 5.607060 4.557275 4.654744 5.323270 23 O 5.594188 3.107789 5.274761 5.666991 6.213503 16 17 18 19 20 16 C 0.000000 17 H 1.082011 0.000000 18 H 1.085734 1.741989 0.000000 19 C 3.932441 4.073745 4.842181 0.000000 20 C 4.361999 4.691439 5.342756 2.292902 0.000000 21 O 4.635040 4.953730 5.557524 1.392933 1.390926 22 O 5.274362 5.674227 6.209076 3.420204 1.191583 23 O 4.570630 4.652941 5.351031 1.191526 3.419019 21 22 23 21 O 0.000000 22 O 2.263597 0.000000 23 O 2.263874 4.480763 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 -0.891912 0.692792 1.439463 2 6 0 -1.305961 1.367149 0.317615 3 6 0 -1.283683 -1.366609 0.288068 4 6 0 -0.883441 -0.707134 1.426936 5 1 0 -0.435833 1.225445 2.251030 6 1 0 -0.420732 -1.248966 2.228566 7 6 0 0.390967 0.690003 -1.087308 8 1 0 0.121569 1.281205 -1.938161 9 6 0 0.386625 -0.687704 -1.082521 10 1 0 0.119828 -1.281410 -1.931991 11 1 0 -1.177279 -2.436502 0.249211 12 1 0 -1.209502 2.438696 0.292847 13 6 0 -2.394089 -0.779355 -0.567079 14 1 0 -2.340592 -1.161108 -1.578245 15 1 0 -3.327816 -1.135314 -0.142917 16 6 0 -2.403323 0.781000 -0.553935 17 1 0 -2.347877 1.181789 -1.557449 18 1 0 -3.344552 1.117676 -0.130195 19 6 0 1.496852 1.148780 -0.211209 20 6 0 1.495264 -1.144111 -0.204655 21 8 0 2.081065 0.002226 0.322056 22 8 0 1.875370 -2.238380 0.074567 23 8 0 1.883438 2.242357 0.061509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289243 0.8632846 0.6555002 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.2763681714 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.604120372 A.U. after 17 cycles Convg = 0.4464D-08 -V/T = 2.0022 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 0.001672111 0.003122654 -0.001426507 2 6 -0.000748373 0.000144220 0.000014925 3 6 -0.000612892 -0.000724823 0.001665018 4 6 0.001992353 -0.002488028 -0.002412990 5 1 -0.002598034 0.000755572 -0.001538312 6 1 -0.002528415 -0.000772345 -0.001483505 7 6 -0.003795705 0.005176237 -0.003563331 8 1 0.007817056 -0.003011504 0.007536279 9 6 -0.004773707 -0.005633626 -0.003163181 10 1 0.007692816 0.003053778 0.007030096 11 1 -0.003072783 -0.001616209 -0.002335287 12 1 -0.003237795 0.001913966 -0.002308062 13 6 -0.001577364 -0.001080078 -0.001923085 14 1 -0.000089532 -0.000320411 0.000449880 15 1 -0.000207258 0.000241870 -0.000675009 16 6 -0.001595599 0.001104045 -0.001882326 17 1 -0.000013504 0.000434038 0.000404661 18 1 -0.000292831 -0.000388917 -0.000601119 19 6 0.002484163 -0.002099721 0.003657729 20 6 0.002543963 0.002168844 0.003856863 21 8 0.003222364 0.000041698 0.002778861 22 8 -0.001188625 0.000115655 -0.002114250 23 8 -0.001092409 -0.000136914 -0.001967349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817056 RMS 0.002822229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005017250 RMS 0.001147765 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04190 0.00065 0.00179 0.00202 0.00562 Eigenvalues --- 0.00776 0.01168 0.01374 0.01509 0.01680 Eigenvalues --- 0.02013 0.02101 0.02166 0.02477 0.02741 Eigenvalues --- 0.03402 0.03496 0.03595 0.03852 0.03991 Eigenvalues --- 0.04249 0.04646 0.05384 0.06400 0.06871 Eigenvalues --- 0.07003 0.07282 0.07717 0.07983 0.08451 Eigenvalues --- 0.08504 0.11755 0.11765 0.12303 0.12432 Eigenvalues --- 0.15004 0.15078 0.16321 0.18956 0.21853 Eigenvalues --- 0.22515 0.22759 0.23596 0.23614 0.24967 Eigenvalues --- 0.25080 0.25591 0.25769 0.27206 0.28952 Eigenvalues --- 0.29364 0.29593 0.30252 0.30535 0.31029 Eigenvalues --- 0.31374 0.35287 0.35386 0.37418 0.40708 Eigenvalues --- 0.53821 0.85604 0.86922 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43547 -0.43143 -0.28113 -0.26398 -0.23816 R10 D66 D8 D81 D36 1 -0.22826 0.12950 0.12483 -0.12469 -0.12420 RFO step: Lambda0=5.232298316D-07 Lambda=-8.48412156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.705 Iteration 1 RMS(Cart)= 0.02932631 RMS(Int)= 0.00062468 Iteration 2 RMS(Cart)= 0.00049292 RMS(Int)= 0.00030192 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00030192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59433 -0.00194 0.00000 -0.01163 -0.01163 2.58269 R2 2.64563 -0.00333 0.00000 -0.00411 -0.00414 2.64149 R3 2.02683 -0.00040 0.00000 -0.00077 -0.00077 2.02606 R4 4.35536 -0.00278 0.00000 -0.06036 -0.06038 4.29497 R5 5.04729 -0.00502 0.00000 -0.16683 -0.16688 4.88040 R6 2.03366 -0.00007 0.00000 -0.00286 -0.00283 2.03083 R7 2.87050 -0.00005 0.00000 0.00067 0.00064 2.87114 R8 2.59940 -0.00300 0.00000 -0.01876 -0.01879 2.58061 R9 4.27987 -0.00250 0.00000 -0.04688 -0.04690 4.23296 R10 4.96598 -0.00460 0.00000 -0.14864 -0.14872 4.81726 R11 2.03311 0.00005 0.00000 -0.00090 -0.00086 2.03225 R12 2.87161 0.00005 0.00000 0.00115 0.00115 2.87276 R13 2.02676 -0.00038 0.00000 -0.00066 -0.00066 2.02610 R14 2.02302 0.00012 0.00000 -0.00517 -0.00502 2.01800 R15 2.60352 -0.00342 0.00000 -0.02969 -0.02930 2.57422 R16 5.18359 -0.00305 0.00000 -0.09387 -0.09384 5.08975 R17 2.80356 0.00015 0.00000 -0.00294 -0.00285 2.80071 R18 2.02233 0.00034 0.00000 -0.00278 -0.00261 2.01972 R19 5.09792 -0.00271 0.00000 -0.07693 -0.07692 5.02100 R20 2.80803 0.00015 0.00000 -0.00375 -0.00364 2.80439 R21 2.04497 -0.00053 0.00000 -0.00081 -0.00081 2.04416 R22 2.05143 -0.00037 0.00000 -0.00044 -0.00044 2.05099 R23 2.94880 -0.00063 0.00000 0.00017 0.00013 2.94893 R24 2.04470 -0.00053 0.00000 -0.00077 -0.00077 2.04393 R25 2.05174 -0.00037 0.00000 -0.00044 -0.00044 2.05130 R26 2.63226 0.00018 0.00000 0.00268 0.00241 2.63467 R27 2.25166 0.00005 0.00000 0.00047 0.00047 2.25213 R28 2.62847 0.00007 0.00000 0.00284 0.00259 2.63106 R29 2.25176 -0.00001 0.00000 0.00033 0.00033 2.25210 A1 2.07795 0.00053 0.00000 0.00170 0.00169 2.07964 A2 2.09743 -0.00010 0.00000 -0.00168 -0.00190 2.09553 A3 2.09531 -0.00056 0.00000 -0.00476 -0.00498 2.09033 A4 1.70293 -0.00120 0.00000 -0.00622 -0.00605 1.69688 A5 2.10965 -0.00065 0.00000 0.01049 0.01043 2.12007 A6 2.07245 0.00013 0.00000 0.00216 0.00182 2.07427 A7 2.09116 0.00047 0.00000 0.00953 0.00936 2.10052 A8 1.63963 -0.00033 0.00000 -0.01497 -0.01502 1.62461 A9 1.53549 -0.00045 0.00000 -0.03064 -0.03029 1.50520 A10 1.45968 -0.00067 0.00000 -0.02179 -0.02174 1.43795 A11 2.02169 0.00026 0.00000 0.00838 0.00783 2.02952 A12 1.71402 -0.00113 0.00000 -0.00842 -0.00822 1.70580 A13 2.12764 -0.00057 0.00000 0.00723 0.00714 2.13478 A14 2.06905 0.00009 0.00000 0.00402 0.00361 2.07265 A15 2.08664 0.00064 0.00000 0.01235 0.01216 2.09880 A16 1.65340 -0.00042 0.00000 -0.01684 -0.01690 1.63650 A17 1.51968 -0.00049 0.00000 -0.03011 -0.02983 1.48985 A18 1.47297 -0.00076 0.00000 -0.02218 -0.02209 1.45088 A19 2.02223 0.00017 0.00000 0.00542 0.00486 2.02708 A20 2.07721 0.00072 0.00000 0.00139 0.00137 2.07858 A21 2.09565 -0.00064 0.00000 -0.00520 -0.00538 2.09027 A22 2.09688 -0.00021 0.00000 -0.00077 -0.00095 2.09593 A23 1.86436 0.00026 0.00000 0.00749 0.00750 1.87186 A24 1.66896 -0.00144 0.00000 -0.01893 -0.01891 1.65004 A25 2.15821 0.00077 0.00000 0.03181 0.03092 2.18913 A26 1.47164 -0.00141 0.00000 -0.06460 -0.06390 1.40774 A27 2.07848 0.00021 0.00000 0.00795 0.00581 2.08430 A28 2.25739 0.00050 0.00000 0.01620 0.01626 2.27365 A29 1.88550 0.00056 0.00000 0.00547 0.00519 1.89068 A30 1.51142 -0.00175 0.00000 -0.02476 -0.02466 1.48677 A31 1.87988 0.00025 0.00000 0.00456 0.00458 1.88446 A32 1.67161 -0.00148 0.00000 -0.01847 -0.01847 1.65314 A33 2.15651 0.00069 0.00000 0.03151 0.03061 2.18713 A34 2.28074 0.00050 0.00000 0.01248 0.01255 2.29329 A35 1.88268 0.00074 0.00000 0.00740 0.00708 1.88976 A36 1.45825 -0.00141 0.00000 -0.06337 -0.06273 1.39551 A37 2.07664 0.00015 0.00000 0.00694 0.00486 2.08149 A38 1.51253 -0.00177 0.00000 -0.02195 -0.02185 1.49067 A39 1.93198 0.00010 0.00000 -0.00083 -0.00084 1.93114 A40 1.85659 0.00020 0.00000 0.00468 0.00469 1.86128 A41 1.96711 -0.00039 0.00000 -0.00223 -0.00223 1.96487 A42 1.86705 -0.00019 0.00000 -0.00232 -0.00231 1.86474 A43 1.94005 0.00029 0.00000 -0.00076 -0.00084 1.93920 A44 1.89600 -0.00002 0.00000 0.00175 0.00183 1.89783 A45 1.96754 -0.00046 0.00000 -0.00257 -0.00261 1.96493 A46 1.93070 0.00013 0.00000 0.00042 0.00044 1.93114 A47 1.85739 0.00019 0.00000 0.00375 0.00375 1.86114 A48 1.94151 0.00030 0.00000 -0.00181 -0.00189 1.93961 A49 1.89493 0.00004 0.00000 0.00282 0.00293 1.89786 A50 1.86662 -0.00020 0.00000 -0.00229 -0.00229 1.86433 A51 1.85894 -0.00062 0.00000 -0.00702 -0.00707 1.85187 A52 2.29271 -0.00016 0.00000 0.00284 0.00286 2.29558 A53 2.13147 0.00077 0.00000 0.00417 0.00420 2.13567 A54 1.85959 -0.00070 0.00000 -0.00789 -0.00790 1.85169 A55 2.28962 -0.00010 0.00000 0.00374 0.00374 2.29336 A56 2.13384 0.00080 0.00000 0.00418 0.00419 2.13803 A57 1.93560 -0.00003 0.00000 -0.00132 -0.00183 1.93377 D1 -1.13258 -0.00023 0.00000 0.00310 0.00321 -1.12937 D2 -1.17075 -0.00021 0.00000 -0.00068 -0.00055 -1.17130 D3 -3.02637 0.00079 0.00000 0.03219 0.03220 -2.99417 D4 0.59498 -0.00123 0.00000 -0.01607 -0.01608 0.57891 D5 1.83992 -0.00113 0.00000 -0.02917 -0.02912 1.81080 D6 1.80175 -0.00111 0.00000 -0.03296 -0.03287 1.76887 D7 -0.05387 -0.00011 0.00000 -0.00009 -0.00013 -0.05400 D8 -2.71571 -0.00213 0.00000 -0.04834 -0.04840 -2.76411 D9 0.00593 -0.00001 0.00000 -0.00179 -0.00179 0.00414 D10 2.97241 -0.00083 0.00000 -0.03139 -0.03139 2.94103 D11 -2.96678 0.00084 0.00000 0.03014 0.03014 -2.93664 D12 -0.00029 0.00002 0.00000 0.00054 0.00054 0.00025 D13 0.97661 -0.00036 0.00000 -0.00315 -0.00317 0.97344 D14 -0.95678 -0.00050 0.00000 -0.00380 -0.00345 -0.96023 D15 -1.13160 -0.00058 0.00000 -0.00895 -0.00898 -1.14058 D16 -3.06499 -0.00072 0.00000 -0.00961 -0.00927 -3.07425 D17 -0.55955 0.00152 0.00000 0.01645 0.01642 -0.54313 D18 -2.74579 0.00137 0.00000 0.02047 0.02055 -2.72525 D19 1.51586 0.00142 0.00000 0.02085 0.02093 1.53679 D20 1.20415 0.00001 0.00000 0.00198 0.00193 1.20608 D21 -0.98209 -0.00014 0.00000 0.00600 0.00605 -0.97604 D22 -3.00362 -0.00009 0.00000 0.00638 0.00644 -2.99719 D23 1.57123 0.00046 0.00000 0.01773 0.01754 1.58877 D24 -0.61502 0.00031 0.00000 0.02175 0.02166 -0.59336 D25 -2.63655 0.00036 0.00000 0.02213 0.02204 -2.61451 D26 3.04840 -0.00042 0.00000 -0.02879 -0.02906 3.01934 D27 0.86215 -0.00057 0.00000 -0.02478 -0.02493 0.83722 D28 -1.15938 -0.00051 0.00000 -0.02439 -0.02455 -1.18393 D29 1.14297 0.00021 0.00000 -0.00292 -0.00308 1.13990 D30 -1.82339 0.00107 0.00000 0.02716 0.02707 -1.79631 D31 1.18700 0.00025 0.00000 0.00292 0.00283 1.18983 D32 -1.77936 0.00112 0.00000 0.03300 0.03298 -1.74638 D33 3.03137 -0.00078 0.00000 -0.03041 -0.03050 3.00087 D34 0.06501 0.00008 0.00000 -0.00033 -0.00035 0.06466 D35 -0.60638 0.00123 0.00000 0.01888 0.01892 -0.58747 D36 2.71044 0.00209 0.00000 0.04896 0.04907 2.75951 D37 -0.98550 0.00014 0.00000 -0.00201 -0.00194 -0.98744 D38 0.94935 0.00043 0.00000 -0.00004 -0.00034 0.94901 D39 1.12283 0.00050 0.00000 0.00548 0.00560 1.12842 D40 3.05767 0.00079 0.00000 0.00745 0.00720 3.06487 D41 2.75619 -0.00126 0.00000 -0.02162 -0.02173 2.73446 D42 -1.50475 -0.00132 0.00000 -0.02216 -0.02227 -1.52701 D43 0.57121 -0.00143 0.00000 -0.01828 -0.01828 0.55292 D44 0.97219 0.00018 0.00000 -0.00428 -0.00430 0.96789 D45 2.99443 0.00013 0.00000 -0.00481 -0.00483 2.98960 D46 -1.21280 0.00001 0.00000 -0.00094 -0.00085 -1.21365 D47 0.59724 -0.00029 0.00000 -0.01969 -0.01957 0.57766 D48 2.61948 -0.00034 0.00000 -0.02022 -0.02011 2.59938 D49 -1.58775 -0.00046 0.00000 -0.01634 -0.01613 -1.60387 D50 -0.86873 0.00067 0.00000 0.02593 0.02603 -0.84270 D51 1.15351 0.00061 0.00000 0.02540 0.02550 1.17901 D52 -3.05372 0.00050 0.00000 0.02928 0.02948 -3.02424 D53 0.00480 0.00000 0.00000 0.00165 0.00163 0.00643 D54 1.96091 -0.00130 0.00000 -0.05651 -0.05705 1.90386 D55 -0.01313 -0.00028 0.00000 -0.00012 -0.00024 -0.01337 D56 -1.78162 0.00127 0.00000 0.01764 0.01774 -1.76387 D57 -1.94840 0.00129 0.00000 0.06076 0.06126 -1.88714 D58 0.00770 -0.00001 0.00000 0.00259 0.00258 0.01028 D59 -1.96634 0.00101 0.00000 0.05899 0.05939 -1.90695 D60 2.54836 0.00256 0.00000 0.07674 0.07738 2.62574 D61 0.02515 0.00037 0.00000 0.00697 0.00711 0.03226 D62 1.98126 -0.00093 0.00000 -0.05120 -0.05157 1.92969 D63 0.00722 0.00009 0.00000 0.00520 0.00524 0.01246 D64 -1.76127 0.00164 0.00000 0.02295 0.02322 -1.73805 D65 1.78316 -0.00130 0.00000 -0.01447 -0.01459 1.76857 D66 -2.54392 -0.00260 0.00000 -0.07263 -0.07326 -2.61719 D67 1.76522 -0.00157 0.00000 -0.01624 -0.01645 1.74877 D68 -0.00326 -0.00003 0.00000 0.00152 0.00153 -0.00173 D69 1.87898 -0.00044 0.00000 -0.02595 -0.02611 1.85287 D70 -1.25066 -0.00029 0.00000 -0.02529 -0.02545 -1.27611 D71 -2.61952 -0.00295 0.00000 -0.10867 -0.10852 -2.72804 D72 0.53402 -0.00281 0.00000 -0.10802 -0.10786 0.42617 D73 -0.03643 -0.00030 0.00000 -0.02799 -0.02806 -0.06449 D74 3.11711 -0.00015 0.00000 -0.02734 -0.02740 3.08971 D75 2.23994 -0.00031 0.00000 -0.01890 -0.01886 2.22109 D76 -0.88970 -0.00016 0.00000 -0.01825 -0.01820 -0.90790 D77 -1.89060 0.00047 0.00000 0.02596 0.02614 -1.86446 D78 1.23305 0.00036 0.00000 0.02765 0.02782 1.26088 D79 0.04188 0.00034 0.00000 0.02549 0.02555 0.06743 D80 -3.11765 0.00023 0.00000 0.02718 0.02723 -3.09042 D81 2.61468 0.00298 0.00000 0.10555 0.10536 2.72003 D82 -0.54485 0.00287 0.00000 0.10724 0.10704 -0.43781 D83 -2.25934 0.00032 0.00000 0.01892 0.01892 -2.24041 D84 0.86432 0.00021 0.00000 0.02061 0.02061 0.88492 D85 -0.00635 0.00004 0.00000 0.00175 0.00173 -0.00462 D86 2.17402 0.00010 0.00000 -0.00108 -0.00115 2.17287 D87 -2.05975 0.00005 0.00000 -0.00319 -0.00326 -2.06301 D88 -2.18694 -0.00002 0.00000 0.00515 0.00519 -2.18174 D89 -0.00657 0.00004 0.00000 0.00232 0.00232 -0.00425 D90 2.04284 -0.00001 0.00000 0.00021 0.00021 2.04305 D91 2.04651 0.00005 0.00000 0.00734 0.00739 2.05389 D92 -2.05631 0.00011 0.00000 0.00451 0.00451 -2.05181 D93 -0.00690 0.00006 0.00000 0.00240 0.00240 -0.00450 D94 0.06474 0.00052 0.00000 0.04520 0.04520 0.10994 D95 -3.08744 0.00038 0.00000 0.04462 0.04461 -3.04283 D96 -0.06670 -0.00053 0.00000 -0.04424 -0.04422 -0.11091 D97 3.09086 -0.00042 0.00000 -0.04575 -0.04572 3.04514 Item Value Threshold Converged? Maximum Force 0.005017 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.138060 0.001800 NO RMS Displacement 0.029285 0.001200 NO Predicted change in Energy=-4.714387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949927 -0.783228 1.495887 2 6 0 1.383962 -1.453590 0.386785 3 6 0 1.371652 1.273982 0.371108 4 6 0 0.946027 0.614563 1.488639 5 1 0 0.448151 -1.312856 2.281516 6 1 0 0.441447 1.149460 2.268913 7 6 0 -0.257979 -0.763447 -1.025079 8 1 0 0.069653 -1.377410 -1.835060 9 6 0 -0.253490 0.598723 -1.014708 10 1 0 0.070652 1.221619 -1.820464 11 1 0 1.244553 2.340638 0.319928 12 1 0 1.257761 -2.519921 0.342992 13 6 0 2.482939 0.689935 -0.486174 14 1 0 2.428587 1.075254 -1.495483 15 1 0 3.418770 1.042938 -0.064789 16 6 0 2.487334 -0.870554 -0.479842 17 1 0 2.430907 -1.264728 -1.485480 18 1 0 3.427157 -1.214942 -0.059788 19 6 0 -1.363914 -1.232476 -0.157062 20 6 0 -1.359658 1.061087 -0.140106 21 8 0 -1.924804 -0.087598 0.407268 22 8 0 -1.752516 2.155319 0.121825 23 8 0 -1.765009 -2.327339 0.089356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366703 0.000000 3 C 2.382245 2.727644 0.000000 4 C 1.397815 2.383931 1.365600 0.000000 5 H 1.072147 2.117912 3.345780 2.142774 0.000000 6 H 2.142756 3.347627 2.117179 1.072167 2.462358 7 C 2.795478 2.272802 2.959080 3.109232 3.425499 8 H 3.496161 2.582597 3.686768 3.972778 4.134444 9 C 3.108229 2.976142 2.239988 2.775940 3.874471 10 H 3.973754 3.708568 2.549183 3.476344 4.836560 11 H 3.350854 3.797377 1.075420 2.105787 4.222571 12 H 2.107138 1.074667 3.795717 3.351817 2.422880 13 C 2.906699 2.562129 1.520198 2.503531 3.976386 14 H 3.819514 3.321028 2.154244 3.363808 4.887834 15 H 3.444674 3.252232 2.105726 2.951458 4.458642 16 C 2.504945 1.519343 2.562791 2.907941 3.461068 17 H 3.363583 2.153402 3.318734 3.818637 4.257217 18 H 2.956885 2.105000 3.256611 3.449742 3.790220 19 C 2.878875 2.809890 3.747614 3.384629 3.039194 20 C 3.378188 3.758812 2.786883 2.858038 3.842920 21 O 3.151678 3.579705 3.566767 3.147073 3.262665 22 O 4.222121 4.788729 3.255659 3.394737 4.640629 23 O 3.425418 3.281451 4.784092 4.238219 3.276098 6 7 8 9 10 6 H 0.000000 7 C 3.872828 0.000000 8 H 4.833828 1.067877 0.000000 9 C 3.401238 1.362217 2.163908 0.000000 10 H 4.106787 2.163591 2.599070 1.068789 0.000000 11 H 2.421245 3.701620 4.455136 2.657001 2.685428 12 H 4.223730 2.693379 2.731455 3.721985 4.482064 13 C 3.459675 3.148868 3.452153 2.788496 2.807516 14 H 4.257336 3.289338 3.419860 2.766183 2.384721 15 H 3.784437 4.207573 4.495389 3.819053 3.784735 16 C 3.977658 2.800981 2.817569 3.155467 3.466238 17 H 4.886893 2.773691 2.389649 3.301525 3.444553 18 H 4.464046 3.836126 3.801423 4.212887 4.505878 19 C 3.849455 1.482070 2.211741 2.306921 3.293549 20 C 3.009180 2.307769 3.295764 1.484021 2.212501 21 O 3.255024 2.299281 3.266421 2.299205 3.264764 22 O 3.230358 3.473935 4.430561 2.441675 2.822804 23 O 4.659083 2.441078 2.823424 3.473541 4.428563 11 12 13 14 15 11 H 0.000000 12 H 4.860632 0.000000 13 C 2.215450 3.534368 0.000000 14 H 2.509751 4.204297 1.081725 0.000000 15 H 2.561104 4.186910 1.085337 1.740227 0.000000 16 C 3.534953 2.215698 1.560508 2.195711 2.168247 17 H 4.203047 2.509002 2.195912 2.340005 2.884365 18 H 4.189283 2.563490 2.168389 2.881555 2.257901 19 C 4.449580 2.963233 4.313033 4.636815 5.297177 20 C 2.937823 4.461826 3.875961 4.023438 4.779057 21 O 3.993593 4.006126 4.564098 4.891289 5.482220 22 O 3.009320 5.564940 4.522841 4.611274 5.292864 23 O 5.558834 3.039499 5.242160 5.628109 6.184989 16 17 18 19 20 16 C 0.000000 17 H 1.081603 0.000000 18 H 1.085503 1.739997 0.000000 19 C 3.881659 4.020746 4.792090 0.000000 20 C 4.318102 4.646271 5.300977 2.293629 0.000000 21 O 4.568035 4.892888 5.489310 1.394206 1.392295 22 O 5.243495 5.637480 6.182285 3.421395 1.191759 23 O 4.530853 4.605970 5.312085 1.191774 3.420291 21 22 23 21 O 0.000000 22 O 2.267563 0.000000 23 O 2.267828 4.482794 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 -0.839881 0.688132 1.437863 2 6 0 -1.278319 1.363592 0.333597 3 6 0 -1.262146 -1.363841 0.303761 4 6 0 -0.833999 -0.709595 1.423366 5 1 0 -0.336427 1.214417 2.224665 6 1 0 -0.326231 -1.247789 2.199293 7 6 0 0.360216 0.683144 -1.086902 8 1 0 0.029190 1.300813 -1.892675 9 6 0 0.357713 -0.679066 -1.083571 10 1 0 0.031963 -1.298255 -1.891533 11 1 0 -1.133678 -2.430032 0.246664 12 1 0 -1.153784 2.430318 0.294935 13 6 0 -2.376928 -0.776979 -0.547039 14 1 0 -2.325159 -1.156993 -1.558493 15 1 0 -3.310938 -1.133514 -0.124589 16 6 0 -2.383540 0.783449 -0.532614 17 1 0 -2.330803 1.182901 -1.536368 18 1 0 -3.322547 1.124296 -0.107872 19 6 0 1.468168 1.149280 -0.219900 20 6 0 1.467254 -1.144344 -0.214806 21 8 0 2.032450 0.002313 0.336754 22 8 0 1.862492 -2.239346 0.040238 23 8 0 1.868456 2.243434 0.030939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331158 0.8859758 0.6678545 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.4555023178 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608419431 A.U. after 13 cycles Convg = 0.8317D-08 -V/T = 2.0019 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 0.000947909 0.001059502 0.002256617 2 6 0.001245382 -0.000917661 -0.002455439 3 6 0.002935111 0.003101940 -0.003681931 4 6 0.000484648 -0.002383890 0.003877707 5 1 -0.001559562 0.000367418 -0.000749858 6 1 -0.001499034 -0.000397551 -0.000713271 7 6 -0.004793475 -0.008066369 -0.003861421 8 1 0.005166692 -0.001385141 0.004606005 9 6 -0.005104838 0.008503360 -0.004682966 10 1 0.004903397 0.000955396 0.004848650 11 1 -0.001715972 -0.001152780 -0.001728348 12 1 -0.001775809 0.000706092 -0.001806181 13 6 -0.000670236 -0.000789341 -0.000121672 14 1 -0.000022617 -0.000087290 0.000218963 15 1 -0.000146164 0.000081590 -0.000211802 16 6 -0.000598050 0.000704658 -0.000240941 17 1 0.000010579 0.000058182 0.000214653 18 1 -0.000138458 -0.000049530 -0.000226573 19 6 0.001318506 -0.000622670 0.002817448 20 6 0.001199196 0.000296085 0.002563352 21 8 0.000791666 -0.000033130 0.001879924 22 8 -0.000516611 -0.000486777 -0.001435370 23 8 -0.000462264 0.000537906 -0.001367546 ------------------------------------------------------------------- Cartesian Forces: Max 0.008503360 RMS 0.002523966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006329740 RMS 0.000831487 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04179 0.00066 0.00168 0.00202 0.00546 Eigenvalues --- 0.00774 0.01048 0.01373 0.01454 0.01659 Eigenvalues --- 0.02005 0.02089 0.02121 0.02468 0.02709 Eigenvalues --- 0.03391 0.03492 0.03573 0.03845 0.03991 Eigenvalues --- 0.04263 0.04631 0.05481 0.06292 0.06781 Eigenvalues --- 0.06815 0.07348 0.07713 0.07915 0.08394 Eigenvalues --- 0.08469 0.11678 0.11768 0.12230 0.12294 Eigenvalues --- 0.14911 0.15461 0.16296 0.18854 0.21794 Eigenvalues --- 0.22465 0.22722 0.23551 0.23562 0.24914 Eigenvalues --- 0.25043 0.25559 0.25732 0.27147 0.28961 Eigenvalues --- 0.29364 0.29598 0.30272 0.30535 0.31007 Eigenvalues --- 0.31410 0.35287 0.35386 0.37389 0.40694 Eigenvalues --- 0.53817 0.85600 0.86921 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43436 0.42996 0.27627 0.25976 0.23145 R10 D66 D81 D60 D8 1 0.22226 -0.13405 0.12845 0.12798 -0.12681 RFO step: Lambda0=5.134508695D-06 Lambda=-4.59981344D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.02243363 RMS(Int)= 0.00062236 Iteration 2 RMS(Cart)= 0.00052814 RMS(Int)= 0.00023969 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58269 0.00200 0.00000 0.01650 0.01652 2.59921 R2 2.64149 -0.00050 0.00000 -0.00812 -0.00807 2.63342 R3 2.02606 0.00000 0.00000 -0.00020 -0.00020 2.02586 R4 4.29497 -0.00019 0.00000 -0.07341 -0.07353 4.22145 R5 4.88040 -0.00216 0.00000 -0.18325 -0.18306 4.69734 R6 2.03083 0.00028 0.00000 -0.00081 -0.00069 2.03013 R7 2.87114 0.00029 0.00000 -0.00164 -0.00163 2.86951 R8 2.58061 0.00388 0.00000 0.02749 0.02752 2.60813 R9 4.23296 0.00019 0.00000 -0.00080 -0.00089 4.23207 R10 4.81726 -0.00205 0.00000 -0.10558 -0.10534 4.71191 R11 2.03225 -0.00011 0.00000 -0.00378 -0.00366 2.02859 R12 2.87276 0.00001 0.00000 -0.00430 -0.00427 2.86848 R13 2.02610 -0.00001 0.00000 -0.00041 -0.00041 2.02569 R14 2.01800 -0.00048 0.00000 -0.00934 -0.00933 2.00867 R15 2.57422 0.00633 0.00000 0.05913 0.05930 2.63352 R16 5.08975 -0.00133 0.00000 -0.12654 -0.12676 4.96299 R17 2.80071 0.00015 0.00000 -0.00508 -0.00502 2.79569 R18 2.01972 -0.00086 0.00000 -0.01263 -0.01257 2.00715 R19 5.02100 -0.00118 0.00000 -0.05286 -0.05305 4.96795 R20 2.80439 0.00010 0.00000 -0.00729 -0.00718 2.79721 R21 2.04416 -0.00023 0.00000 -0.00071 -0.00071 2.04346 R22 2.05099 -0.00018 0.00000 -0.00050 -0.00050 2.05049 R23 2.94893 0.00084 0.00000 -0.00283 -0.00277 2.94616 R24 2.04393 -0.00022 0.00000 -0.00066 -0.00066 2.04327 R25 2.05130 -0.00019 0.00000 -0.00078 -0.00078 2.05052 R26 2.63467 0.00095 0.00000 -0.00272 -0.00296 2.63171 R27 2.25213 -0.00062 0.00000 0.00010 0.00010 2.25223 R28 2.63106 0.00104 0.00000 0.00083 0.00061 2.63166 R29 2.25210 -0.00059 0.00000 0.00016 0.00016 2.25226 A1 2.07964 0.00039 0.00000 -0.00400 -0.00393 2.07570 A2 2.09553 -0.00010 0.00000 -0.00171 -0.00195 2.09358 A3 2.09033 -0.00037 0.00000 0.00028 0.00002 2.09035 A4 1.69688 0.00023 0.00000 0.01311 0.01328 1.71015 A5 2.12007 0.00036 0.00000 0.03005 0.02997 2.15005 A6 2.07427 0.00008 0.00000 0.00333 0.00331 2.07758 A7 2.10052 -0.00045 0.00000 0.00164 0.00153 2.10204 A8 1.62461 -0.00011 0.00000 0.00736 0.00713 1.63174 A9 1.50520 -0.00075 0.00000 -0.04268 -0.04238 1.46282 A10 1.43795 -0.00004 0.00000 -0.00219 -0.00231 1.43563 A11 2.02952 0.00064 0.00000 0.00076 0.00077 2.03029 A12 1.70580 -0.00004 0.00000 0.00136 0.00162 1.70742 A13 2.13478 0.00000 0.00000 0.01060 0.01029 2.14507 A14 2.07265 0.00026 0.00000 0.00453 0.00435 2.07700 A15 2.09880 -0.00071 0.00000 0.00077 0.00065 2.09945 A16 1.63650 -0.00002 0.00000 -0.00220 -0.00243 1.63407 A17 1.48985 -0.00066 0.00000 -0.03073 -0.03054 1.45931 A18 1.45088 0.00013 0.00000 -0.00819 -0.00779 1.44309 A19 2.02708 0.00080 0.00000 0.00773 0.00751 2.03459 A20 2.07858 0.00011 0.00000 -0.00383 -0.00377 2.07481 A21 2.09027 -0.00027 0.00000 0.00074 0.00046 2.09073 A22 2.09593 0.00006 0.00000 -0.00279 -0.00306 2.09286 A23 1.87186 -0.00026 0.00000 0.00437 0.00424 1.87610 A24 1.65004 -0.00016 0.00000 -0.00438 -0.00424 1.64580 A25 2.18913 0.00041 0.00000 0.01990 0.01901 2.20814 A26 1.40774 -0.00101 0.00000 -0.06707 -0.06641 1.34133 A27 2.08430 0.00093 0.00000 0.02447 0.02305 2.10734 A28 2.27365 -0.00003 0.00000 0.01774 0.01776 2.29142 A29 1.89068 -0.00055 0.00000 -0.00868 -0.00894 1.88174 A30 1.48677 -0.00003 0.00000 -0.00438 -0.00406 1.48270 A31 1.88446 -0.00044 0.00000 -0.01442 -0.01436 1.87010 A32 1.65314 0.00008 0.00000 0.00346 0.00336 1.65650 A33 2.18713 0.00060 0.00000 0.02380 0.02265 2.20977 A34 2.29329 -0.00031 0.00000 -0.00832 -0.00835 2.28493 A35 1.88976 -0.00076 0.00000 -0.01123 -0.01156 1.87820 A36 1.39551 -0.00097 0.00000 -0.05369 -0.05329 1.34223 A37 2.08149 0.00097 0.00000 0.02592 0.02452 2.10601 A38 1.49067 0.00024 0.00000 0.00464 0.00474 1.49541 A39 1.93114 -0.00018 0.00000 0.00036 0.00035 1.93149 A40 1.86128 -0.00009 0.00000 0.00089 0.00087 1.86215 A41 1.96487 0.00040 0.00000 0.00019 0.00022 1.96509 A42 1.86474 0.00003 0.00000 -0.00143 -0.00142 1.86332 A43 1.93920 -0.00002 0.00000 -0.00233 -0.00232 1.93689 A44 1.89783 -0.00018 0.00000 0.00243 0.00240 1.90024 A45 1.96493 0.00054 0.00000 0.00010 0.00011 1.96504 A46 1.93114 -0.00022 0.00000 -0.00073 -0.00075 1.93040 A47 1.86114 -0.00011 0.00000 0.00246 0.00246 1.86360 A48 1.93961 -0.00006 0.00000 -0.00149 -0.00149 1.93812 A49 1.89786 -0.00023 0.00000 0.00099 0.00098 1.89884 A50 1.86433 0.00004 0.00000 -0.00118 -0.00118 1.86315 A51 1.85187 0.00016 0.00000 0.00472 0.00458 1.85645 A52 2.29558 -0.00040 0.00000 -0.00569 -0.00562 2.28995 A53 2.13567 0.00024 0.00000 0.00102 0.00108 2.13675 A54 1.85169 0.00029 0.00000 0.00621 0.00612 1.85781 A55 2.29336 -0.00048 0.00000 -0.00451 -0.00447 2.28888 A56 2.13803 0.00019 0.00000 -0.00162 -0.00158 2.13645 A57 1.93377 0.00086 0.00000 0.00257 0.00194 1.93571 D1 -1.12937 -0.00033 0.00000 -0.00966 -0.00959 -1.13896 D2 -1.17130 -0.00029 0.00000 -0.01209 -0.01219 -1.18348 D3 -2.99417 0.00042 0.00000 0.02237 0.02235 -2.97182 D4 0.57891 -0.00041 0.00000 0.00732 0.00730 0.58620 D5 1.81080 -0.00083 0.00000 -0.04021 -0.04010 1.77070 D6 1.76887 -0.00079 0.00000 -0.04264 -0.04270 1.72618 D7 -0.05400 -0.00008 0.00000 -0.00818 -0.00816 -0.06216 D8 -2.76411 -0.00091 0.00000 -0.02323 -0.02321 -2.78732 D9 0.00414 0.00002 0.00000 -0.00121 -0.00116 0.00297 D10 2.94103 -0.00052 0.00000 -0.03389 -0.03388 2.90715 D11 -2.93664 0.00049 0.00000 0.02948 0.02952 -2.90713 D12 0.00025 -0.00005 0.00000 -0.00320 -0.00319 -0.00295 D13 0.97344 -0.00004 0.00000 0.00585 0.00579 0.97923 D14 -0.96023 0.00066 0.00000 0.01580 0.01601 -0.94422 D15 -1.14058 0.00041 0.00000 0.00103 0.00090 -1.13968 D16 -3.07425 0.00110 0.00000 0.01098 0.01113 -3.06313 D17 -0.54313 0.00023 0.00000 -0.01092 -0.01093 -0.55405 D18 -2.72525 0.00006 0.00000 -0.00846 -0.00847 -2.73372 D19 1.53679 0.00018 0.00000 -0.00807 -0.00807 1.52871 D20 1.20608 0.00036 0.00000 0.00913 0.00923 1.21531 D21 -0.97604 0.00019 0.00000 0.01158 0.01169 -0.96435 D22 -2.99719 0.00032 0.00000 0.01198 0.01208 -2.98511 D23 1.58877 0.00054 0.00000 0.02349 0.02338 1.61214 D24 -0.59336 0.00037 0.00000 0.02594 0.02583 -0.56752 D25 -2.61451 0.00049 0.00000 0.02634 0.02623 -2.58828 D26 3.01934 -0.00046 0.00000 -0.02620 -0.02619 2.99316 D27 0.83722 -0.00063 0.00000 -0.02375 -0.02373 0.81349 D28 -1.18393 -0.00050 0.00000 -0.02335 -0.02333 -1.20726 D29 1.13990 0.00020 0.00000 -0.00407 -0.00421 1.13568 D30 -1.79631 0.00079 0.00000 0.02830 0.02812 -1.76820 D31 1.18983 0.00005 0.00000 -0.00555 -0.00534 1.18450 D32 -1.74638 0.00064 0.00000 0.02682 0.02699 -1.71938 D33 3.00087 -0.00065 0.00000 -0.03692 -0.03688 2.96400 D34 0.06466 -0.00006 0.00000 -0.00455 -0.00455 0.06011 D35 -0.58747 0.00042 0.00000 -0.00248 -0.00249 -0.58996 D36 2.75951 0.00101 0.00000 0.02988 0.02984 2.78935 D37 -0.98744 0.00034 0.00000 0.00036 0.00054 -0.98690 D38 0.94901 -0.00054 0.00000 -0.01343 -0.01357 0.93544 D39 1.12842 -0.00041 0.00000 0.00093 0.00098 1.12940 D40 3.06487 -0.00129 0.00000 -0.01287 -0.01314 3.05174 D41 2.73446 -0.00033 0.00000 -0.00177 -0.00177 2.73269 D42 -1.52701 -0.00043 0.00000 -0.00278 -0.00279 -1.52980 D43 0.55292 -0.00047 0.00000 0.00088 0.00085 0.55377 D44 0.96789 -0.00013 0.00000 -0.00216 -0.00232 0.96557 D45 2.98960 -0.00023 0.00000 -0.00317 -0.00333 2.98627 D46 -1.21365 -0.00027 0.00000 0.00049 0.00031 -1.21334 D47 0.57766 -0.00024 0.00000 -0.00942 -0.00928 0.56839 D48 2.59938 -0.00034 0.00000 -0.01043 -0.01029 2.58908 D49 -1.60387 -0.00038 0.00000 -0.00677 -0.00666 -1.61053 D50 -0.84270 0.00060 0.00000 0.03107 0.03109 -0.81161 D51 1.17901 0.00050 0.00000 0.03006 0.03007 1.20908 D52 -3.02424 0.00046 0.00000 0.03372 0.03371 -2.99053 D53 0.00643 0.00009 0.00000 -0.00060 -0.00059 0.00584 D54 1.90386 -0.00132 0.00000 -0.07480 -0.07511 1.82874 D55 -0.01337 -0.00006 0.00000 -0.00247 -0.00250 -0.01587 D56 -1.76387 0.00048 0.00000 0.00578 0.00577 -1.75810 D57 -1.88714 0.00141 0.00000 0.06979 0.07005 -1.81709 D58 0.01028 0.00000 0.00000 -0.00441 -0.00448 0.00581 D59 -1.90695 0.00126 0.00000 0.06792 0.06814 -1.83880 D60 2.62574 0.00181 0.00000 0.07617 0.07641 2.70215 D61 0.03226 0.00015 0.00000 -0.00149 -0.00147 0.03079 D62 1.92969 -0.00126 0.00000 -0.07569 -0.07599 1.85369 D63 0.01246 0.00000 0.00000 -0.00336 -0.00338 0.00908 D64 -1.73805 0.00054 0.00000 0.00489 0.00489 -1.73316 D65 1.76857 -0.00040 0.00000 -0.00706 -0.00707 1.76150 D66 -2.61719 -0.00182 0.00000 -0.08127 -0.08160 -2.69878 D67 1.74877 -0.00056 0.00000 -0.00893 -0.00898 1.73979 D68 -0.00173 -0.00001 0.00000 -0.00068 -0.00071 -0.00245 D69 1.85287 -0.00042 0.00000 -0.02816 -0.02809 1.82478 D70 -1.27611 -0.00048 0.00000 -0.03262 -0.03258 -1.30870 D71 -2.72804 -0.00151 0.00000 -0.10010 -0.10042 -2.82846 D72 0.42617 -0.00157 0.00000 -0.10456 -0.10491 0.32125 D73 -0.06449 0.00003 0.00000 -0.02941 -0.02925 -0.09375 D74 3.08971 -0.00003 0.00000 -0.03387 -0.03375 3.05596 D75 2.22109 -0.00011 0.00000 -0.01359 -0.01332 2.20777 D76 -0.90790 -0.00016 0.00000 -0.01805 -0.01781 -0.92571 D77 -1.86446 0.00059 0.00000 0.04707 0.04693 -1.81753 D78 1.26088 0.00057 0.00000 0.05293 0.05281 1.31369 D79 0.06743 -0.00001 0.00000 0.03052 0.03038 0.09781 D80 -3.09042 -0.00004 0.00000 0.03638 0.03627 -3.05415 D81 2.72003 0.00158 0.00000 0.10559 0.10576 2.82579 D82 -0.43781 0.00155 0.00000 0.11145 0.11164 -0.32617 D83 -2.24041 0.00037 0.00000 0.03983 0.03972 -2.20069 D84 0.88492 0.00035 0.00000 0.04570 0.04561 0.93053 D85 -0.00462 -0.00001 0.00000 0.00460 0.00463 0.00001 D86 2.17287 0.00008 0.00000 0.00255 0.00257 2.17544 D87 -2.06301 -0.00004 0.00000 0.00085 0.00087 -2.06214 D88 -2.18174 -0.00006 0.00000 0.00579 0.00579 -2.17595 D89 -0.00425 0.00002 0.00000 0.00374 0.00373 -0.00052 D90 2.04305 -0.00010 0.00000 0.00204 0.00203 2.04508 D91 2.05389 0.00001 0.00000 0.00740 0.00740 2.06130 D92 -2.05181 0.00010 0.00000 0.00535 0.00535 -2.04646 D93 -0.00450 -0.00002 0.00000 0.00365 0.00365 -0.00085 D94 0.10994 0.00005 0.00000 0.05059 0.05060 0.16054 D95 -3.04283 0.00009 0.00000 0.05448 0.05454 -2.98829 D96 -0.11091 -0.00006 0.00000 -0.05114 -0.05125 -0.16216 D97 3.04514 -0.00003 0.00000 -0.05631 -0.05645 2.98868 Item Value Threshold Converged? Maximum Force 0.006330 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.116790 0.001800 NO RMS Displacement 0.022397 0.001200 NO Predicted change in Energy=-2.667910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940447 -0.781744 1.496340 2 6 0 1.368334 -1.447390 0.371320 3 6 0 1.377294 1.278030 0.368936 4 6 0 0.945881 0.611788 1.498032 5 1 0 0.415094 -1.312895 2.265202 6 1 0 0.422571 1.145473 2.266409 7 6 0 -0.248090 -0.779122 -1.018239 8 1 0 0.131456 -1.410483 -1.784510 9 6 0 -0.251292 0.614471 -1.017723 10 1 0 0.120154 1.249044 -1.784199 11 1 0 1.229723 2.339247 0.302507 12 1 0 1.219047 -2.509216 0.305299 13 6 0 2.481262 0.690789 -0.491608 14 1 0 2.425560 1.077289 -1.499990 15 1 0 3.420370 1.039204 -0.074396 16 6 0 2.476381 -0.868244 -0.490427 17 1 0 2.417759 -1.257123 -1.497624 18 1 0 3.414112 -1.220476 -0.073281 19 6 0 -1.346379 -1.234616 -0.137922 20 6 0 -1.355648 1.059503 -0.138295 21 8 0 -1.880124 -0.089583 0.448136 22 8 0 -1.779929 2.147918 0.098004 23 8 0 -1.761870 -2.326432 0.098208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375443 0.000000 3 C 2.388420 2.725436 0.000000 4 C 1.393544 2.384987 1.380165 0.000000 5 H 1.072038 2.124511 3.351799 2.138853 0.000000 6 H 2.139011 3.347950 2.128256 1.071950 2.458380 7 C 2.781319 2.233894 2.966143 3.113168 3.392007 8 H 3.437115 2.485726 3.662997 3.940552 4.060806 9 C 3.112905 2.967138 2.239515 2.786082 3.864766 10 H 3.944480 3.670828 2.493438 3.443975 4.800852 11 H 3.354028 3.789799 1.073486 2.119897 4.225392 12 H 2.116686 1.074300 3.791085 3.352298 2.432847 13 C 2.914516 2.560286 1.517937 2.514419 3.985449 14 H 3.826168 3.315650 2.152218 3.375541 4.891996 15 H 3.454430 3.254638 2.104220 2.962822 4.476358 16 C 2.512732 1.518482 2.559880 2.913228 3.469887 17 H 3.372278 2.151847 3.315662 3.825338 4.262938 18 H 2.962299 2.105793 3.253724 3.452301 3.804097 19 C 2.847013 2.770247 3.740146 3.367493 2.980591 20 C 3.366642 3.736884 2.788191 2.859204 3.813214 21 O 3.087627 3.521651 3.533754 3.095239 3.172735 22 O 4.235412 4.786701 3.286057 3.427800 4.635958 23 O 3.412235 3.262741 4.787462 4.233740 3.234546 6 7 8 9 10 6 H 0.000000 7 C 3.865587 0.000000 8 H 4.798709 1.062941 0.000000 9 C 3.394345 1.393598 2.198841 0.000000 10 H 4.063202 2.199036 2.659551 1.062140 0.000000 11 H 2.435879 3.694933 4.429708 2.628929 2.602697 12 H 4.223397 2.626302 2.599494 3.697257 4.438253 13 C 3.471542 3.144414 3.407130 2.783788 2.749050 14 H 4.266425 3.290403 3.396009 2.759043 2.329200 15 H 3.804927 4.201755 4.443244 3.814626 3.722753 16 C 3.984136 2.776557 2.732645 3.149077 3.421778 17 H 4.890930 2.750462 2.309330 3.294997 3.412036 18 H 4.474504 3.807815 3.706783 4.206446 4.458243 19 C 3.817698 1.479416 2.219499 2.322152 3.321072 20 C 2.991998 2.319813 3.319990 1.480219 2.218765 21 O 3.183376 2.299839 3.282673 2.301636 3.282736 22 O 3.249290 3.487133 4.456396 2.435782 2.821521 23 O 4.639719 2.435601 2.822813 3.489421 4.457521 11 12 13 14 15 11 H 0.000000 12 H 4.848476 0.000000 13 C 2.216841 3.531045 0.000000 14 H 2.504308 4.192584 1.081351 0.000000 15 H 2.575093 4.193004 1.085073 1.738797 0.000000 16 C 3.531416 2.215143 1.559041 2.192463 2.168537 17 H 4.193541 2.501036 2.193277 2.334426 2.881653 18 H 4.193376 2.573419 2.167520 2.879663 2.259689 19 C 4.427503 2.898700 4.299200 4.629002 5.281685 20 C 2.918251 4.422848 3.870744 4.018963 4.776489 21 O 3.948617 3.934449 4.529215 4.867823 5.444487 22 O 3.022654 5.543079 4.541874 4.624497 5.319970 23 O 5.546163 2.993687 5.239816 5.627976 6.181659 16 17 18 19 20 16 C 0.000000 17 H 1.081254 0.000000 18 H 1.085089 1.738625 0.000000 19 C 3.856421 4.002254 4.760951 0.000000 20 C 4.304027 4.631753 5.287073 2.294138 0.000000 21 O 4.523975 4.860137 5.438725 1.392641 1.392615 22 O 5.249729 5.635683 6.193019 3.418357 1.191846 23 O 4.520572 4.599935 5.295595 1.191827 3.418407 21 22 23 21 O 0.000000 22 O 2.266945 0.000000 23 O 2.267140 4.474386 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 -0.817298 0.694142 1.439210 2 6 0 -1.259322 1.358372 0.318828 3 6 0 -1.262824 -1.367062 0.317831 4 6 0 -0.819907 -0.699398 1.441621 5 1 0 -0.284283 1.226726 2.201782 6 1 0 -0.286798 -1.231651 2.204232 7 6 0 0.342496 0.692662 -1.088756 8 1 0 -0.047031 1.322881 -1.850947 9 6 0 0.348509 -0.700922 -1.087620 10 1 0 -0.030374 -1.336617 -1.849512 11 1 0 -1.113884 -2.428014 0.250224 12 1 0 -1.112935 2.420462 0.250608 13 6 0 -2.377711 -0.782464 -0.530346 14 1 0 -2.332731 -1.169349 -1.539116 15 1 0 -3.311298 -1.132556 -0.102290 16 6 0 -2.375954 0.776576 -0.529956 17 1 0 -2.329602 1.165075 -1.537940 18 1 0 -3.309575 1.127132 -0.102312 19 6 0 1.449831 1.150795 -0.221234 20 6 0 1.463712 -1.143302 -0.220630 21 8 0 1.992527 0.007125 0.359241 22 8 0 1.892850 -2.230745 0.011328 23 8 0 1.865789 2.243559 0.009629 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2326043 0.8914169 0.6713669 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4035307874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609690327 A.U. after 14 cycles Convg = 0.7838D-08 -V/T = 2.0021 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 0.002255426 -0.000002358 -0.001777706 2 6 -0.003338552 0.002055634 -0.001747755 3 6 -0.005736757 -0.005065285 0.002085399 4 6 0.002721453 0.002419043 -0.005624544 5 1 -0.000282314 0.000149873 -0.000104979 6 1 -0.000202037 -0.000050479 -0.000053816 7 6 0.000761997 0.019433667 0.003315583 8 1 0.001051946 -0.001376810 -0.000803747 9 6 -0.000082478 -0.020611802 0.004472138 10 1 0.001689899 0.001695131 -0.001204963 11 1 -0.000263738 0.000312511 -0.000151383 12 1 -0.000607533 0.000280836 -0.000191862 13 6 0.000363403 0.000277342 0.000917291 14 1 -0.000087061 0.000344976 0.000034854 15 1 0.000309879 -0.000245872 -0.000136291 16 6 0.000649473 -0.000061086 0.001481721 17 1 -0.000001750 -0.000184362 -0.000021134 18 1 0.000203081 0.000084266 -0.000041500 19 6 0.000163086 -0.000614773 -0.001012486 20 6 0.001133366 0.001284697 -0.000313991 21 8 -0.000302186 0.000000143 0.000148541 22 8 -0.000248743 0.000547328 0.000320892 23 8 -0.000149861 -0.000672620 0.000409738 ------------------------------------------------------------------- Cartesian Forces: Max 0.020611802 RMS 0.003787822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014346753 RMS 0.001409825 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping 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 --- -0.04178 0.00043 0.00132 0.00201 0.00415 Eigenvalues --- 0.00777 0.00884 0.01372 0.01447 0.01648 Eigenvalues --- 0.02000 0.02077 0.02168 0.02466 0.02691 Eigenvalues --- 0.03385 0.03487 0.03555 0.03840 0.03990 Eigenvalues --- 0.04262 0.04625 0.05457 0.06223 0.06638 Eigenvalues --- 0.06779 0.07319 0.07711 0.07996 0.08434 Eigenvalues --- 0.08459 0.11645 0.11800 0.12132 0.12155 Eigenvalues --- 0.14872 0.16277 0.16674 0.18794 0.21707 Eigenvalues --- 0.22420 0.22699 0.23496 0.23511 0.24876 Eigenvalues --- 0.25127 0.25628 0.25846 0.27105 0.29072 Eigenvalues --- 0.29364 0.29619 0.30377 0.30535 0.30974 Eigenvalues --- 0.31572 0.35287 0.35386 0.37345 0.40854 Eigenvalues --- 0.53913 0.85592 0.86923 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43669 -0.43386 -0.28406 -0.26166 -0.24532 R10 D66 D8 D36 D60 1 -0.23021 0.12960 0.12535 -0.12440 -0.12355 RFO step: Lambda0=1.270460639D-05 Lambda=-3.46499734D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.02227997 RMS(Int)= 0.00063296 Iteration 2 RMS(Cart)= 0.00051618 RMS(Int)= 0.00029374 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00029374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59921 -0.00307 0.00000 -0.00747 -0.00743 2.59178 R2 2.63342 -0.00150 0.00000 0.00194 0.00191 2.63533 R3 2.02586 -0.00001 0.00000 0.00004 0.00004 2.02590 R4 4.22145 -0.00139 0.00000 -0.07258 -0.07206 4.14939 R5 4.69734 -0.00084 0.00000 -0.18809 -0.18862 4.50872 R6 2.03013 -0.00021 0.00000 -0.00267 -0.00270 2.02743 R7 2.86951 -0.00120 0.00000 0.00031 0.00029 2.86980 R8 2.60813 -0.00703 0.00000 -0.03205 -0.03212 2.57602 R9 4.23207 -0.00163 0.00000 0.03374 0.03373 4.26580 R10 4.71191 -0.00083 0.00000 -0.06968 -0.07032 4.64160 R11 2.02859 0.00001 0.00000 -0.00046 -0.00029 2.02830 R12 2.86848 -0.00080 0.00000 0.00001 0.00013 2.86862 R13 2.02569 0.00003 0.00000 0.00042 0.00042 2.02612 R14 2.00867 0.00256 0.00000 0.01219 0.01230 2.02097 R15 2.63352 -0.01435 0.00000 -0.10242 -0.10222 2.53129 R16 4.96299 -0.00051 0.00000 -0.11052 -0.11026 4.85273 R17 2.79569 0.00060 0.00000 0.00352 0.00361 2.79930 R18 2.00715 0.00307 0.00000 0.01302 0.01352 2.02067 R19 4.96795 -0.00035 0.00000 0.00634 0.00638 4.97434 R20 2.79721 0.00037 0.00000 -0.00455 -0.00446 2.79274 R21 2.04346 0.00010 0.00000 0.00026 0.00026 2.04371 R22 2.05049 0.00014 0.00000 0.00021 0.00021 2.05070 R23 2.94616 -0.00205 0.00000 0.00045 0.00057 2.94673 R24 2.04327 0.00009 0.00000 0.00083 0.00083 2.04411 R25 2.05052 0.00013 0.00000 -0.00041 -0.00041 2.05011 R26 2.63171 -0.00085 0.00000 0.00468 0.00447 2.63618 R27 2.25223 0.00075 0.00000 -0.00012 -0.00012 2.25211 R28 2.63166 -0.00096 0.00000 0.01038 0.01014 2.64180 R29 2.25226 0.00065 0.00000 -0.00028 -0.00028 2.25198 A1 2.07570 -0.00049 0.00000 -0.00105 -0.00102 2.07469 A2 2.09358 0.00035 0.00000 0.00027 -0.00006 2.09352 A3 2.09035 0.00000 0.00000 -0.00670 -0.00700 2.08335 A4 1.71015 -0.00123 0.00000 -0.00184 -0.00149 1.70866 A5 2.15005 -0.00053 0.00000 0.01966 0.01985 2.16989 A6 2.07758 -0.00014 0.00000 0.00581 0.00572 2.08330 A7 2.10204 0.00039 0.00000 -0.00525 -0.00538 2.09666 A8 1.63174 0.00097 0.00000 0.01443 0.01421 1.64595 A9 1.46282 0.00031 0.00000 -0.04112 -0.04116 1.42166 A10 1.43563 0.00030 0.00000 0.01006 0.01001 1.44564 A11 2.03029 -0.00034 0.00000 0.00433 0.00449 2.03478 A12 1.70742 -0.00083 0.00000 -0.01250 -0.01238 1.69504 A13 2.14507 -0.00002 0.00000 -0.00170 -0.00207 2.14300 A14 2.07700 -0.00038 0.00000 0.01140 0.01125 2.08826 A15 2.09945 0.00103 0.00000 0.00560 0.00548 2.10493 A16 1.63407 0.00063 0.00000 -0.00897 -0.00912 1.62495 A17 1.45931 0.00033 0.00000 -0.01848 -0.01837 1.44094 A18 1.44309 -0.00020 0.00000 -0.01668 -0.01646 1.42663 A19 2.03459 -0.00081 0.00000 -0.00278 -0.00320 2.03139 A20 2.07481 0.00010 0.00000 0.00044 0.00046 2.07527 A21 2.09073 -0.00018 0.00000 -0.00730 -0.00747 2.08326 A22 2.09286 0.00000 0.00000 0.00155 0.00139 2.09425 A23 1.87610 0.00079 0.00000 0.02268 0.02266 1.89876 A24 1.64580 -0.00059 0.00000 0.00271 0.00215 1.64796 A25 2.20814 -0.00040 0.00000 0.02427 0.02390 2.23204 A26 1.34133 -0.00012 0.00000 -0.07715 -0.07664 1.26469 A27 2.10734 -0.00094 0.00000 -0.01891 -0.01979 2.08755 A28 2.29142 0.00074 0.00000 0.03390 0.03397 2.32539 A29 1.88174 0.00136 0.00000 0.01604 0.01573 1.89747 A30 1.48270 -0.00117 0.00000 -0.00653 -0.00709 1.47561 A31 1.87010 0.00119 0.00000 0.00103 0.00098 1.87108 A32 1.65650 -0.00113 0.00000 -0.00605 -0.00626 1.65024 A33 2.20977 -0.00084 0.00000 0.02543 0.02468 2.23446 A34 2.28493 0.00118 0.00000 0.00120 0.00113 2.28606 A35 1.87820 0.00188 0.00000 0.02008 0.01994 1.89814 A36 1.34223 -0.00018 0.00000 -0.05446 -0.05409 1.28814 A37 2.10601 -0.00097 0.00000 -0.01621 -0.01799 2.08802 A38 1.49541 -0.00166 0.00000 -0.01564 -0.01560 1.47981 A39 1.93149 0.00005 0.00000 -0.00152 -0.00148 1.93001 A40 1.86215 0.00041 0.00000 0.00407 0.00399 1.86613 A41 1.96509 -0.00067 0.00000 -0.00298 -0.00291 1.96218 A42 1.86332 -0.00016 0.00000 -0.00054 -0.00052 1.86280 A43 1.93689 -0.00008 0.00000 0.00254 0.00246 1.93935 A44 1.90024 0.00051 0.00000 -0.00140 -0.00137 1.89887 A45 1.96504 -0.00102 0.00000 -0.00426 -0.00433 1.96071 A46 1.93040 0.00013 0.00000 0.00225 0.00221 1.93261 A47 1.86360 0.00053 0.00000 0.00194 0.00203 1.86562 A48 1.93812 0.00000 0.00000 -0.00013 -0.00007 1.93805 A49 1.89884 0.00064 0.00000 0.00103 0.00102 1.89987 A50 1.86315 -0.00021 0.00000 -0.00057 -0.00059 1.86256 A51 1.85645 -0.00025 0.00000 -0.01559 -0.01572 1.84074 A52 2.28995 0.00023 0.00000 0.00768 0.00774 2.29769 A53 2.13675 0.00002 0.00000 0.00794 0.00800 2.14475 A54 1.85781 -0.00044 0.00000 -0.01603 -0.01615 1.84166 A55 2.28888 0.00038 0.00000 0.01183 0.01187 2.30076 A56 2.13645 0.00005 0.00000 0.00427 0.00432 2.14077 A57 1.93571 -0.00262 0.00000 -0.01266 -0.01316 1.92255 D1 -1.13896 0.00049 0.00000 0.00279 0.00293 -1.13603 D2 -1.18348 0.00062 0.00000 -0.00683 -0.00695 -1.19043 D3 -2.97182 0.00067 0.00000 0.03177 0.03191 -2.93992 D4 0.58620 0.00097 0.00000 0.01751 0.01754 0.60374 D5 1.77070 -0.00019 0.00000 -0.03434 -0.03426 1.73644 D6 1.72618 -0.00006 0.00000 -0.04397 -0.04414 1.68204 D7 -0.06216 -0.00001 0.00000 -0.00537 -0.00528 -0.06745 D8 -2.78732 0.00029 0.00000 -0.01963 -0.01965 -2.80697 D9 0.00297 -0.00013 0.00000 -0.01094 -0.01089 -0.00792 D10 2.90715 -0.00052 0.00000 -0.03577 -0.03574 2.87141 D11 -2.90713 0.00050 0.00000 0.02519 0.02514 -2.88198 D12 -0.00295 0.00011 0.00000 0.00036 0.00030 -0.00265 D13 0.97923 0.00003 0.00000 0.01063 0.01056 0.98979 D14 -0.94422 -0.00136 0.00000 -0.01191 -0.01180 -0.95602 D15 -1.13968 -0.00037 0.00000 0.01338 0.01340 -1.12629 D16 -3.06313 -0.00177 0.00000 -0.00916 -0.00897 -3.07209 D17 -0.55405 -0.00053 0.00000 -0.01363 -0.01370 -0.56775 D18 -2.73372 0.00013 0.00000 -0.01201 -0.01205 -2.74577 D19 1.52871 0.00001 0.00000 -0.01358 -0.01364 1.51507 D20 1.21531 -0.00131 0.00000 -0.00792 -0.00780 1.20752 D21 -0.96435 -0.00065 0.00000 -0.00629 -0.00615 -0.97051 D22 -2.98511 -0.00077 0.00000 -0.00787 -0.00774 -2.99285 D23 1.61214 -0.00088 0.00000 0.01461 0.01469 1.62683 D24 -0.56752 -0.00021 0.00000 0.01624 0.01633 -0.55119 D25 -2.58828 -0.00033 0.00000 0.01466 0.01474 -2.57354 D26 2.99316 -0.00029 0.00000 -0.02795 -0.02804 2.96511 D27 0.81349 0.00038 0.00000 -0.02632 -0.02640 0.78709 D28 -1.20726 0.00026 0.00000 -0.02789 -0.02799 -1.23525 D29 1.13568 -0.00036 0.00000 -0.01597 -0.01621 1.11947 D30 -1.76820 0.00005 0.00000 0.01011 0.01003 -1.75817 D31 1.18450 -0.00033 0.00000 -0.01919 -0.01925 1.16525 D32 -1.71938 0.00008 0.00000 0.00690 0.00699 -1.71240 D33 2.96400 -0.00019 0.00000 -0.03708 -0.03741 2.92658 D34 0.06011 0.00022 0.00000 -0.01099 -0.01118 0.04894 D35 -0.58996 -0.00083 0.00000 0.00098 0.00095 -0.58900 D36 2.78935 -0.00042 0.00000 0.02707 0.02719 2.81654 D37 -0.98690 -0.00064 0.00000 0.01210 0.01196 -0.97494 D38 0.93544 0.00121 0.00000 0.03155 0.03116 0.96660 D39 1.12940 0.00041 0.00000 0.01407 0.01398 1.14338 D40 3.05174 0.00226 0.00000 0.03351 0.03319 3.08492 D41 2.73269 0.00027 0.00000 -0.00001 -0.00009 2.73260 D42 -1.52980 0.00034 0.00000 0.00086 0.00077 -1.52903 D43 0.55377 0.00084 0.00000 0.00004 -0.00002 0.55375 D44 0.96557 0.00067 0.00000 0.01908 0.01905 0.98462 D45 2.98627 0.00074 0.00000 0.01995 0.01991 3.00618 D46 -1.21334 0.00124 0.00000 0.01913 0.01912 -1.19422 D47 0.56839 0.00017 0.00000 0.01097 0.01124 0.57962 D48 2.58908 0.00025 0.00000 0.01184 0.01210 2.60118 D49 -1.61053 0.00074 0.00000 0.01102 0.01131 -1.59922 D50 -0.81161 -0.00028 0.00000 0.04033 0.04030 -0.77131 D51 1.20908 -0.00021 0.00000 0.04121 0.04117 1.25025 D52 -2.99053 0.00029 0.00000 0.04039 0.04037 -2.95016 D53 0.00584 -0.00020 0.00000 -0.01553 -0.01558 -0.00973 D54 1.82874 -0.00015 0.00000 -0.08080 -0.08118 1.74757 D55 -0.01587 -0.00012 0.00000 -0.01939 -0.01928 -0.03515 D56 -1.75810 -0.00010 0.00000 -0.01675 -0.01652 -1.77463 D57 -1.81709 -0.00013 0.00000 0.04814 0.04837 -1.76873 D58 0.00581 -0.00008 0.00000 -0.01712 -0.01723 -0.01143 D59 -1.83880 -0.00005 0.00000 0.04429 0.04466 -1.79414 D60 2.70215 -0.00003 0.00000 0.04693 0.04742 2.74957 D61 0.03079 -0.00002 0.00000 -0.01937 -0.01972 0.01108 D62 1.85369 0.00003 0.00000 -0.08464 -0.08532 1.76837 D63 0.00908 0.00006 0.00000 -0.02323 -0.02342 -0.01434 D64 -1.73316 0.00008 0.00000 -0.02059 -0.02066 -1.75382 D65 1.76150 -0.00003 0.00000 0.00235 0.00220 1.76370 D66 -2.69878 0.00002 0.00000 -0.06291 -0.06340 -2.76219 D67 1.73979 0.00004 0.00000 -0.00151 -0.00151 1.73828 D68 -0.00245 0.00006 0.00000 0.00113 0.00125 -0.00119 D69 1.82478 0.00052 0.00000 0.00064 0.00021 1.82499 D70 -1.30870 0.00065 0.00000 -0.00216 -0.00249 -1.31119 D71 -2.82846 -0.00039 0.00000 -0.08259 -0.08195 -2.91041 D72 0.32125 -0.00026 0.00000 -0.08539 -0.08465 0.23660 D73 -0.09375 -0.00037 0.00000 -0.02775 -0.02818 -0.12193 D74 3.05596 -0.00024 0.00000 -0.03055 -0.03088 3.02508 D75 2.20777 0.00024 0.00000 0.00874 0.00839 2.21616 D76 -0.92571 0.00037 0.00000 0.00593 0.00569 -0.92002 D77 -1.81753 -0.00097 0.00000 0.02264 0.02304 -1.79449 D78 1.31369 -0.00080 0.00000 0.03055 0.03098 1.34467 D79 0.09781 0.00026 0.00000 0.02564 0.02583 0.12365 D80 -3.05415 0.00044 0.00000 0.03355 0.03377 -3.02038 D81 2.82579 0.00028 0.00000 0.09706 0.09608 2.92187 D82 -0.32617 0.00046 0.00000 0.10497 0.10401 -0.22216 D83 -2.20069 -0.00074 0.00000 0.02631 0.02673 -2.17396 D84 0.93053 -0.00056 0.00000 0.03422 0.03467 0.96520 D85 0.00001 0.00012 0.00000 0.00847 0.00859 0.00859 D86 2.17544 -0.00047 0.00000 0.00813 0.00818 2.18362 D87 -2.06214 -0.00033 0.00000 0.00798 0.00804 -2.05410 D88 -2.17595 0.00062 0.00000 0.01077 0.01084 -2.16512 D89 -0.00052 0.00003 0.00000 0.01042 0.01043 0.00991 D90 2.04508 0.00017 0.00000 0.01027 0.01029 2.05537 D91 2.06130 0.00056 0.00000 0.01079 0.01087 2.07217 D92 -2.04646 -0.00004 0.00000 0.01045 0.01047 -2.03599 D93 -0.00085 0.00010 0.00000 0.01030 0.01033 0.00947 D94 0.16054 0.00017 0.00000 0.04313 0.04302 0.20357 D95 -2.98829 0.00006 0.00000 0.04564 0.04544 -2.94285 D96 -0.16216 -0.00011 0.00000 -0.04245 -0.04232 -0.20448 D97 2.98868 -0.00027 0.00000 -0.04957 -0.04942 2.93927 Item Value Threshold Converged? Maximum Force 0.014347 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.119048 0.001800 NO RMS Displacement 0.022294 0.001200 NO Predicted change in Energy=-1.978841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942879 -0.783318 1.481399 2 6 0 1.354811 -1.439880 0.349906 3 6 0 1.382242 1.275480 0.381833 4 6 0 0.953792 0.611152 1.492388 5 1 0 0.394234 -1.310753 2.236460 6 1 0 0.411279 1.135143 2.254405 7 6 0 -0.244410 -0.760226 -0.992452 8 1 0 0.170951 -1.423304 -1.721513 9 6 0 -0.253571 0.579141 -1.009182 10 1 0 0.160337 1.231496 -1.748441 11 1 0 1.213043 2.331975 0.296823 12 1 0 1.177297 -2.494079 0.259304 13 6 0 2.482578 0.696174 -0.488803 14 1 0 2.422904 1.094835 -1.492357 15 1 0 3.425827 1.035740 -0.073349 16 6 0 2.471727 -0.863071 -0.502170 17 1 0 2.416583 -1.242422 -1.513662 18 1 0 3.405564 -1.223768 -0.084089 19 6 0 -1.339477 -1.232140 -0.113556 20 6 0 -1.353356 1.057626 -0.145709 21 8 0 -1.856632 -0.083523 0.485833 22 8 0 -1.795052 2.147373 0.047943 23 8 0 -1.761436 -2.324225 0.109170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371510 0.000000 3 C 2.375023 2.715686 0.000000 4 C 1.394556 2.381767 1.363170 0.000000 5 H 1.072062 2.120959 3.332327 2.135525 0.000000 6 H 2.135563 3.338879 2.113999 1.072174 2.446021 7 C 2.744108 2.195760 2.945973 3.080713 3.337187 8 H 3.356203 2.385912 3.629700 3.883428 3.965863 9 C 3.080711 2.917269 2.257365 2.777877 3.811239 10 H 3.886350 3.600844 2.456227 3.393725 4.732565 11 H 3.343839 3.774892 1.073330 2.111354 4.207387 12 H 2.115460 1.072872 3.777114 3.348568 2.433638 13 C 2.905386 2.556955 1.518006 2.503904 3.976933 14 H 3.815908 3.310519 2.151324 3.361687 4.879183 15 H 3.448368 3.255295 2.107346 2.956817 4.475690 16 C 2.505651 1.518633 2.557702 2.907873 3.466481 17 H 3.369417 2.153889 3.317016 3.822543 4.261218 18 H 2.951198 2.107284 3.249178 3.444328 3.802713 19 C 2.820368 2.741740 3.733808 3.351994 2.921388 20 C 3.362923 3.717168 2.794505 2.864547 3.786557 21 O 3.052561 3.488774 3.513973 3.064997 3.104381 22 O 4.259110 4.783430 3.311628 3.464468 4.641252 23 O 3.401578 3.248233 4.786954 4.231099 3.193650 6 7 8 9 10 6 H 0.000000 7 C 3.816337 0.000000 8 H 4.734061 1.069452 0.000000 9 C 3.376709 1.339503 2.167353 0.000000 10 H 4.011861 2.168479 2.654958 1.069295 0.000000 11 H 2.430506 3.653506 4.388821 2.632306 2.549970 12 H 4.211705 2.567954 2.466359 3.619547 4.352603 13 C 3.465280 3.132288 3.369775 2.787652 2.695563 14 H 4.252821 3.287206 3.385975 2.768197 2.281110 15 H 3.809964 4.188184 4.399722 3.823903 3.675279 16 C 3.979575 2.761948 2.663500 3.124786 3.359007 17 H 4.885938 2.754098 2.262473 3.271439 3.356492 18 H 4.471997 3.789763 3.630936 4.182768 4.396577 19 C 3.778414 1.481328 2.214376 2.293921 3.315388 20 C 2.980015 2.291576 3.310843 1.477857 2.211391 21 O 3.123525 2.289654 3.283060 2.289978 3.284726 22 O 3.280394 3.455582 4.443633 2.439883 2.808803 23 O 4.614103 2.441522 2.810192 3.457441 4.448268 11 12 13 14 15 11 H 0.000000 12 H 4.826332 0.000000 13 C 2.214672 3.527200 0.000000 14 H 2.489064 4.183319 1.081486 0.000000 15 H 2.591075 4.198353 1.085185 1.738657 0.000000 16 C 3.525762 2.217111 1.559340 2.194595 2.167873 17 H 4.183620 2.499176 2.193820 2.337363 2.878037 18 H 4.194705 2.587814 2.168381 2.885266 2.259624 19 C 4.403031 2.840011 4.297361 4.633726 5.277596 20 C 2.899345 4.379822 3.868171 4.009362 4.779781 21 O 3.910659 3.881600 4.515151 4.859649 5.428610 22 O 3.024013 5.515669 4.548868 4.612105 5.339291 23 O 5.528375 2.947464 5.243285 5.635917 6.183072 16 17 18 19 20 16 C 0.000000 17 H 1.081695 0.000000 18 H 1.084871 1.738422 0.000000 19 C 3.848703 4.008539 4.745140 0.000000 20 C 4.295044 4.623197 5.277866 2.290034 0.000000 21 O 4.507609 4.858127 5.414395 1.395005 1.397982 22 O 5.250791 5.627361 6.199067 3.413904 1.191699 23 O 4.519777 4.610827 5.286421 1.191766 3.415905 21 22 23 21 O 0.000000 22 O 2.274299 0.000000 23 O 2.274133 4.472143 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 -0.812235 0.709309 1.420931 2 6 0 -1.241957 1.355455 0.290058 3 6 0 -1.266964 -1.359525 0.346741 4 6 0 -0.821986 -0.685013 1.444585 5 1 0 -0.252437 1.243813 2.162717 6 1 0 -0.267464 -1.201833 2.202846 7 6 0 0.336949 0.664700 -1.070558 8 1 0 -0.090028 1.320970 -1.799068 9 6 0 0.346804 -0.674758 -1.075421 10 1 0 -0.077941 -1.333958 -1.802358 11 1 0 -1.098338 -2.416643 0.268616 12 1 0 -1.066605 2.408900 0.187294 13 6 0 -2.380949 -0.788686 -0.512050 14 1 0 -2.336406 -1.196302 -1.512788 15 1 0 -3.317466 -1.125051 -0.079131 16 6 0 -2.371414 0.770382 -0.539558 17 1 0 -2.332075 1.140673 -1.555138 18 1 0 -3.298978 1.134281 -0.110433 19 6 0 1.445045 1.145109 -0.212850 20 6 0 1.460057 -1.144845 -0.224686 21 8 0 1.972158 0.002214 0.388797 22 8 0 1.905449 -2.232557 -0.028081 23 8 0 1.869597 2.239390 -0.006430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2426044 0.8961223 0.6740198 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2603284481 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608807234 A.U. after 14 cycles Convg = 0.5322D-08 -V/T = 2.0017 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 0.001073776 -0.006448843 -0.001916074 2 6 0.003269077 0.000752756 0.005734672 3 6 0.002996587 0.002823981 -0.001892873 4 6 -0.001451992 0.003134377 0.002076584 5 1 0.000327591 -0.000267069 0.000251458 6 1 0.000251661 -0.000009137 0.000334018 7 6 0.000266889 -0.033562647 -0.006181709 8 1 -0.002665473 0.003646036 0.000268075 9 6 0.000203782 0.033356175 -0.006513616 10 1 -0.001448606 -0.003536317 0.001263668 11 1 0.000304831 0.000658865 0.000885593 12 1 0.000415156 -0.001064039 0.000832200 13 6 -0.000496787 0.000276392 0.000451386 14 1 0.000113774 0.000051718 -0.000128226 15 1 -0.000250647 0.000052223 0.000097390 16 6 -0.000226476 -0.000379757 0.000609162 17 1 -0.000108084 -0.000157771 -0.000139631 18 1 -0.000119596 0.000064602 0.000109370 19 6 -0.001374828 0.001668304 0.001553908 20 6 -0.000069258 -0.000925584 0.002837226 21 8 -0.003624608 -0.000275705 -0.001493365 22 8 0.001248043 -0.000793465 0.000536425 23 8 0.001365187 0.000934905 0.000424359 ------------------------------------------------------------------- Cartesian Forces: Max 0.033562647 RMS 0.006050144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023251015 RMS 0.002147160 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04201 -0.00498 0.00153 0.00202 0.00346 Eigenvalues --- 0.00822 0.00842 0.01371 0.01446 0.01642 Eigenvalues --- 0.01994 0.02069 0.02166 0.02457 0.02679 Eigenvalues --- 0.03374 0.03477 0.03538 0.03844 0.03991 Eigenvalues --- 0.04260 0.04617 0.05437 0.06109 0.06460 Eigenvalues --- 0.06793 0.07324 0.07710 0.08060 0.08430 Eigenvalues --- 0.08607 0.11599 0.11846 0.11978 0.12066 Eigenvalues --- 0.14821 0.16254 0.18704 0.18876 0.21626 Eigenvalues --- 0.22335 0.22801 0.23421 0.23471 0.24821 Eigenvalues --- 0.25089 0.25647 0.27036 0.27073 0.29364 Eigenvalues --- 0.29417 0.29630 0.30410 0.30535 0.30998 Eigenvalues --- 0.31857 0.35288 0.35387 0.37291 0.41388 Eigenvalues --- 0.54570 0.85585 0.86926 Eigenvectors required to have negative eigenvalues: R9 R4 R19 R16 R10 1 0.44065 0.42388 0.26123 0.25924 0.21767 R5 D66 D60 D81 D36 1 0.20864 -0.14417 0.13434 0.13385 0.12894 RFO step: Lambda0=2.841061900D-05 Lambda=-5.17096147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.03429447 RMS(Int)= 0.00097150 Iteration 2 RMS(Cart)= 0.00102388 RMS(Int)= 0.00036945 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00036945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59178 -0.00200 0.00000 -0.00831 -0.00831 2.58347 R2 2.63533 0.00575 0.00000 0.00111 0.00111 2.63644 R3 2.02590 0.00014 0.00000 0.00016 0.00016 2.02606 R4 4.14939 0.00255 0.00000 -0.08091 -0.08155 4.06784 R5 4.50872 0.00217 0.00000 -0.16981 -0.16945 4.33927 R6 2.02743 0.00107 0.00000 0.00186 0.00217 2.02960 R7 2.86980 0.00071 0.00000 0.00141 0.00171 2.87151 R8 2.57602 0.00336 0.00000 0.00755 0.00756 2.58358 R9 4.26580 0.00141 0.00000 0.02891 0.02824 4.29404 R10 4.64160 0.00073 0.00000 -0.04176 -0.04134 4.60025 R11 2.02830 0.00098 0.00000 0.00278 0.00330 2.03160 R12 2.86862 0.00028 0.00000 -0.00366 -0.00367 2.86495 R13 2.02612 0.00011 0.00000 -0.00002 -0.00002 2.02610 R14 2.02097 -0.00461 0.00000 -0.01922 -0.01912 2.00185 R15 2.53129 0.02325 0.00000 0.09603 0.09587 2.62716 R16 4.85273 0.00095 0.00000 -0.13898 -0.13898 4.71375 R17 2.79930 0.00046 0.00000 0.00335 0.00340 2.80270 R18 2.02067 -0.00415 0.00000 -0.02206 -0.02187 1.99880 R19 4.97434 -0.00004 0.00000 0.00608 0.00583 4.98016 R20 2.79274 0.00067 0.00000 -0.00825 -0.00816 2.78459 R21 2.04371 0.00013 0.00000 -0.00066 -0.00066 2.04305 R22 2.05070 -0.00016 0.00000 -0.00062 -0.00062 2.05008 R23 2.94673 0.00351 0.00000 0.00314 0.00353 2.95025 R24 2.04411 0.00019 0.00000 0.00001 0.00001 2.04412 R25 2.05011 -0.00008 0.00000 -0.00070 -0.00070 2.04941 R26 2.63618 0.00226 0.00000 -0.00488 -0.00511 2.63106 R27 2.25211 -0.00126 0.00000 -0.00049 -0.00049 2.25162 R28 2.64180 0.00240 0.00000 0.00232 0.00215 2.64395 R29 2.25198 -0.00110 0.00000 -0.00039 -0.00039 2.25159 A1 2.07469 0.00114 0.00000 -0.00352 -0.00359 2.07110 A2 2.09352 -0.00068 0.00000 0.00091 0.00064 2.09416 A3 2.08335 -0.00031 0.00000 -0.00459 -0.00474 2.07862 A4 1.70866 0.00182 0.00000 0.02040 0.02042 1.72908 A5 2.16989 0.00048 0.00000 0.03105 0.03052 2.20041 A6 2.08330 0.00013 0.00000 0.00512 0.00472 2.08802 A7 2.09666 -0.00141 0.00000 -0.00670 -0.00706 2.08960 A8 1.64595 -0.00055 0.00000 0.02025 0.01984 1.66580 A9 1.42166 -0.00032 0.00000 -0.05662 -0.05638 1.36528 A10 1.44564 0.00054 0.00000 0.02726 0.02741 1.47305 A11 2.03478 0.00121 0.00000 0.00041 0.00122 2.03601 A12 1.69504 0.00131 0.00000 0.01340 0.01405 1.70909 A13 2.14300 0.00031 0.00000 0.01494 0.01414 2.15714 A14 2.08826 0.00057 0.00000 0.00613 0.00585 2.09411 A15 2.10493 -0.00231 0.00000 -0.00514 -0.00518 2.09976 A16 1.62495 -0.00002 0.00000 -0.01365 -0.01452 1.61043 A17 1.44094 -0.00014 0.00000 0.01077 0.01114 1.45208 A18 1.42663 0.00076 0.00000 -0.03665 -0.03648 1.39016 A19 2.03139 0.00164 0.00000 0.00335 0.00362 2.03501 A20 2.07527 0.00048 0.00000 0.00312 0.00323 2.07850 A21 2.08326 -0.00023 0.00000 -0.00547 -0.00565 2.07761 A22 2.09425 -0.00008 0.00000 0.00070 0.00073 2.09498 A23 1.89876 -0.00192 0.00000 0.00015 -0.00028 1.89848 A24 1.64796 0.00157 0.00000 0.03525 0.03522 1.68317 A25 2.23204 0.00042 0.00000 0.00366 0.00332 2.23535 A26 1.26469 0.00067 0.00000 -0.06665 -0.06664 1.19805 A27 2.08755 0.00230 0.00000 0.02687 0.02678 2.11433 A28 2.32539 -0.00171 0.00000 0.01693 0.01604 2.34143 A29 1.89747 -0.00273 0.00000 -0.02084 -0.02065 1.87683 A30 1.47561 0.00232 0.00000 0.04907 0.04934 1.52495 A31 1.87108 -0.00168 0.00000 -0.02075 -0.02144 1.84964 A32 1.65024 0.00130 0.00000 -0.00734 -0.00735 1.64289 A33 2.23446 0.00023 0.00000 0.00414 0.00340 2.23786 A34 2.28606 -0.00142 0.00000 -0.02112 -0.02235 2.26371 A35 1.89814 -0.00270 0.00000 -0.01122 -0.01145 1.88669 A36 1.28814 0.00063 0.00000 -0.00944 -0.00883 1.27931 A37 2.08802 0.00258 0.00000 0.03221 0.03078 2.11881 A38 1.47981 0.00181 0.00000 -0.01896 -0.01894 1.46087 A39 1.93001 -0.00041 0.00000 0.00118 0.00116 1.93117 A40 1.86613 -0.00022 0.00000 0.00311 0.00321 1.86934 A41 1.96218 0.00089 0.00000 -0.00308 -0.00327 1.95892 A42 1.86280 0.00016 0.00000 0.00001 -0.00001 1.86279 A43 1.93935 0.00048 0.00000 0.00644 0.00648 1.94583 A44 1.89887 -0.00099 0.00000 -0.00787 -0.00778 1.89109 A45 1.96071 0.00143 0.00000 0.00220 0.00232 1.96303 A46 1.93261 -0.00037 0.00000 0.00500 0.00500 1.93761 A47 1.86562 -0.00064 0.00000 -0.00689 -0.00701 1.85861 A48 1.93805 0.00006 0.00000 0.00425 0.00404 1.94209 A49 1.89987 -0.00089 0.00000 -0.00704 -0.00695 1.89292 A50 1.86256 0.00030 0.00000 0.00172 0.00177 1.86433 A51 1.84074 0.00119 0.00000 0.01224 0.01227 1.85301 A52 2.29769 -0.00092 0.00000 -0.01035 -0.01037 2.28732 A53 2.14475 -0.00027 0.00000 -0.00186 -0.00188 2.14286 A54 1.84166 0.00106 0.00000 0.00966 0.00972 1.85138 A55 2.30076 -0.00074 0.00000 -0.00379 -0.00385 2.29691 A56 2.14077 -0.00032 0.00000 -0.00585 -0.00591 2.13486 A57 1.92255 0.00359 0.00000 0.00772 0.00771 1.93026 D1 -1.13603 -0.00060 0.00000 -0.00858 -0.00782 -1.14385 D2 -1.19043 -0.00043 0.00000 -0.03032 -0.03087 -1.22130 D3 -2.93992 -0.00042 0.00000 0.02308 0.02354 -2.91638 D4 0.60374 -0.00047 0.00000 0.02623 0.02636 0.63010 D5 1.73644 -0.00003 0.00000 -0.03926 -0.03877 1.69767 D6 1.68204 0.00014 0.00000 -0.06100 -0.06182 1.62021 D7 -0.06745 0.00015 0.00000 -0.00760 -0.00742 -0.07486 D8 -2.80697 0.00010 0.00000 -0.00446 -0.00460 -2.81158 D9 -0.00792 -0.00012 0.00000 -0.01965 -0.01998 -0.02790 D10 2.87141 0.00058 0.00000 -0.02651 -0.02693 2.84448 D11 -2.88198 -0.00062 0.00000 0.00999 0.00986 -2.87213 D12 -0.00265 0.00007 0.00000 0.00313 0.00290 0.00025 D13 0.98979 -0.00050 0.00000 0.05053 0.05050 1.04029 D14 -0.95602 0.00224 0.00000 0.05901 0.05876 -0.89726 D15 -1.12629 0.00074 0.00000 0.04967 0.04939 -1.07689 D16 -3.07209 0.00349 0.00000 0.05814 0.05765 -3.01445 D17 -0.56775 0.00029 0.00000 -0.01667 -0.01664 -0.58439 D18 -2.74577 -0.00058 0.00000 -0.02771 -0.02759 -2.77336 D19 1.51507 -0.00038 0.00000 -0.02845 -0.02829 1.48678 D20 1.20752 0.00182 0.00000 0.01826 0.01790 1.22541 D21 -0.97051 0.00095 0.00000 0.00722 0.00695 -0.96356 D22 -2.99285 0.00114 0.00000 0.00649 0.00625 -2.98660 D23 1.62683 0.00083 0.00000 0.03540 0.03512 1.66195 D24 -0.55119 -0.00004 0.00000 0.02436 0.02417 -0.52702 D25 -2.57354 0.00015 0.00000 0.02363 0.02347 -2.55007 D26 2.96511 0.00046 0.00000 -0.01473 -0.01476 2.95035 D27 0.78709 -0.00041 0.00000 -0.02577 -0.02571 0.76138 D28 -1.23525 -0.00022 0.00000 -0.02650 -0.02641 -1.26166 D29 1.11947 0.00100 0.00000 -0.00691 -0.00759 1.11188 D30 -1.75817 0.00032 0.00000 0.00094 0.00041 -1.75777 D31 1.16525 0.00022 0.00000 -0.04211 -0.04252 1.12273 D32 -1.71240 -0.00045 0.00000 -0.03425 -0.03452 -1.74692 D33 2.92658 0.00069 0.00000 -0.01201 -0.01216 2.91442 D34 0.04894 0.00001 0.00000 -0.00415 -0.00416 0.04478 D35 -0.58900 0.00070 0.00000 0.00204 0.00204 -0.58697 D36 2.81654 0.00003 0.00000 0.00989 0.01004 2.82657 D37 -0.97494 0.00145 0.00000 0.05750 0.05719 -0.91775 D38 0.96660 -0.00130 0.00000 0.03860 0.03834 1.00494 D39 1.14338 -0.00073 0.00000 0.05169 0.05116 1.19455 D40 3.08492 -0.00348 0.00000 0.03279 0.03231 3.11723 D41 2.73260 0.00023 0.00000 0.01272 0.01273 2.74533 D42 -1.52903 0.00008 0.00000 0.01511 0.01514 -1.51388 D43 0.55375 -0.00075 0.00000 0.00565 0.00577 0.55952 D44 0.98462 -0.00092 0.00000 0.00616 0.00588 0.99051 D45 3.00618 -0.00106 0.00000 0.00855 0.00830 3.01448 D46 -1.19422 -0.00190 0.00000 -0.00091 -0.00108 -1.19530 D47 0.57962 -0.00011 0.00000 0.01863 0.01881 0.59843 D48 2.60118 -0.00026 0.00000 0.02101 0.02122 2.62240 D49 -1.59922 -0.00110 0.00000 0.01156 0.01185 -1.58738 D50 -0.77131 0.00006 0.00000 0.02697 0.02700 -0.74431 D51 1.25025 -0.00008 0.00000 0.02936 0.02942 1.27967 D52 -2.95016 -0.00092 0.00000 0.01991 0.02004 -2.93011 D53 -0.00973 0.00020 0.00000 -0.05483 -0.05449 -0.06422 D54 1.74757 -0.00032 0.00000 -0.11364 -0.11327 1.63430 D55 -0.03515 -0.00020 0.00000 -0.08158 -0.08070 -0.11584 D56 -1.77463 0.00046 0.00000 -0.03386 -0.03367 -1.80829 D57 -1.76873 0.00040 0.00000 0.00907 0.00922 -1.75951 D58 -0.01143 -0.00013 0.00000 -0.04974 -0.04956 -0.06099 D59 -1.79414 -0.00001 0.00000 -0.01768 -0.01699 -1.81113 D60 2.74957 0.00066 0.00000 0.03004 0.03004 2.77961 D61 0.01108 0.00030 0.00000 -0.08296 -0.08369 -0.07262 D62 1.76837 -0.00023 0.00000 -0.14177 -0.14247 1.62591 D63 -0.01434 -0.00011 0.00000 -0.10971 -0.10990 -0.12423 D64 -1.75382 0.00056 0.00000 -0.06199 -0.06287 -1.81668 D65 1.76370 0.00005 0.00000 -0.02344 -0.02339 1.74031 D66 -2.76219 -0.00048 0.00000 -0.08225 -0.08216 -2.84435 D67 1.73828 -0.00036 0.00000 -0.05019 -0.04959 1.68869 D68 -0.00119 0.00030 0.00000 -0.00247 -0.00256 -0.00375 D69 1.82499 -0.00108 0.00000 0.00573 0.00514 1.83013 D70 -1.31119 -0.00100 0.00000 -0.00016 -0.00068 -1.31187 D71 -2.91041 0.00101 0.00000 -0.02833 -0.02826 -2.93867 D72 0.23660 0.00110 0.00000 -0.03421 -0.03408 0.20252 D73 -0.12193 0.00097 0.00000 -0.00383 -0.00349 -0.12542 D74 3.02508 0.00105 0.00000 -0.00971 -0.00932 3.01577 D75 2.21616 -0.00051 0.00000 0.02888 0.02844 2.24459 D76 -0.92002 -0.00043 0.00000 0.02300 0.02261 -0.89741 D77 -1.79449 0.00039 0.00000 0.03496 0.03525 -1.75924 D78 1.34467 0.00078 0.00000 0.04718 0.04725 1.39192 D79 0.12365 -0.00147 0.00000 0.00743 0.00725 0.13089 D80 -3.02038 -0.00108 0.00000 0.01966 0.01924 -3.00114 D81 2.92187 -0.00123 0.00000 0.07334 0.07423 2.99610 D82 -0.22216 -0.00084 0.00000 0.08556 0.08623 -0.13593 D83 -2.17396 -0.00015 0.00000 0.03915 0.03950 -2.13446 D84 0.96520 0.00024 0.00000 0.05137 0.05150 1.01670 D85 0.00859 -0.00025 0.00000 -0.00097 -0.00112 0.00748 D86 2.18362 0.00039 0.00000 0.01052 0.01039 2.19401 D87 -2.05410 0.00025 0.00000 0.01080 0.01065 -2.04346 D88 -2.16512 -0.00075 0.00000 -0.00514 -0.00516 -2.17027 D89 0.00991 -0.00011 0.00000 0.00634 0.00635 0.01626 D90 2.05537 -0.00025 0.00000 0.00663 0.00661 2.06198 D91 2.07217 -0.00063 0.00000 -0.00411 -0.00414 2.06804 D92 -2.03599 0.00001 0.00000 0.00738 0.00737 -2.02862 D93 0.00947 -0.00012 0.00000 0.00766 0.00763 0.01710 D94 0.20357 -0.00123 0.00000 0.01107 0.01066 0.21423 D95 -2.94285 -0.00131 0.00000 0.01627 0.01585 -2.92700 D96 -0.20448 0.00142 0.00000 -0.01234 -0.01204 -0.21652 D97 2.93927 0.00107 0.00000 -0.02315 -0.02265 2.91662 Item Value Threshold Converged? Maximum Force 0.023251 0.000450 NO RMS Force 0.002147 0.000300 NO Maximum Displacement 0.169335 0.001800 NO RMS Displacement 0.034033 0.001200 NO Predicted change in Energy=-2.273306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964424 -0.810175 1.473361 2 6 0 1.353764 -1.439969 0.324113 3 6 0 1.375720 1.274735 0.399017 4 6 0 0.960379 0.584632 1.503737 5 1 0 0.416842 -1.349523 2.220859 6 1 0 0.409650 1.086798 2.274492 7 6 0 -0.246635 -0.806708 -0.968720 8 1 0 0.185395 -1.491303 -1.651994 9 6 0 -0.247974 0.582092 -1.031803 10 1 0 0.223839 1.205244 -1.744437 11 1 0 1.186071 2.330152 0.322109 12 1 0 1.169041 -2.491366 0.205958 13 6 0 2.475198 0.716610 -0.483082 14 1 0 2.417083 1.137662 -1.477160 15 1 0 3.419692 1.042671 -0.060557 16 6 0 2.466670 -0.844096 -0.521685 17 1 0 2.420493 -1.211289 -1.538109 18 1 0 3.399325 -1.203055 -0.100442 19 6 0 -1.355718 -1.214353 -0.072381 20 6 0 -1.350521 1.077565 -0.189058 21 8 0 -1.856745 -0.040150 0.483240 22 8 0 -1.804578 2.169241 -0.041665 23 8 0 -1.799304 -2.289988 0.184387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367113 0.000000 3 C 2.381225 2.715826 0.000000 4 C 1.395144 2.375978 1.367171 0.000000 5 H 1.072145 2.117462 3.335459 2.133226 0.000000 6 H 2.132625 3.328645 2.118022 1.072164 2.436922 7 C 2.725882 2.152606 2.972397 3.083140 3.302766 8 H 3.292214 2.296241 3.643417 3.856002 3.882353 9 C 3.111939 2.914242 2.272308 2.808752 3.840954 10 H 3.868412 3.542991 2.434349 3.387962 4.720981 11 H 3.352039 3.773849 1.075075 2.119911 4.211528 12 H 2.115321 1.074020 3.776706 3.345076 2.435043 13 C 2.905371 2.561252 1.516065 2.501908 3.977063 14 H 3.822285 3.319550 2.150178 3.363566 4.884915 15 H 3.437192 3.252619 2.107815 2.950430 4.465933 16 C 2.497620 1.519539 2.554860 2.900433 3.461040 17 H 3.368974 2.158258 3.320290 3.822316 4.261874 18 H 2.925740 2.102545 3.237882 3.423109 3.782208 19 C 2.817044 2.747618 3.725390 3.329385 2.901584 20 C 3.418504 3.730212 2.795907 2.906681 3.849939 21 O 3.087438 3.506021 3.490681 3.060712 3.146899 22 O 4.340461 4.809919 3.332963 3.541785 4.736605 23 O 3.389616 3.268623 4.778504 4.197616 3.153252 6 7 8 9 10 6 H 0.000000 7 C 3.812413 0.000000 8 H 4.702572 1.059332 0.000000 9 C 3.408633 1.390233 2.207128 0.000000 10 H 4.024965 2.207043 2.698405 1.057721 0.000000 11 H 2.441425 3.682224 4.416102 2.635389 2.542031 12 H 4.202233 2.494409 2.328019 3.603627 4.285134 13 C 3.465218 3.156694 3.388870 2.781161 2.626480 14 H 4.255263 3.336837 3.452891 2.758537 2.210503 15 H 3.809823 4.205581 4.406175 3.821940 3.615987 16 C 3.972189 2.750138 2.626917 3.108621 3.274936 17 H 4.884733 2.757075 2.255448 3.254732 3.272231 18 H 4.452178 3.768822 3.580467 4.166170 4.311187 19 C 3.730903 1.483126 2.224164 2.318362 3.338447 20 C 3.027765 2.318820 3.331412 1.473541 2.216781 21 O 3.100830 2.299620 3.291718 2.295798 3.292778 22 O 3.382170 3.484666 4.466849 2.433605 2.818368 23 O 4.544304 2.437326 2.819437 3.483474 4.475502 11 12 13 14 15 11 H 0.000000 12 H 4.822947 0.000000 13 C 2.216686 3.531562 0.000000 14 H 2.484913 4.190505 1.081135 0.000000 15 H 2.606359 4.198318 1.084856 1.738106 0.000000 16 C 3.525305 2.219640 1.561207 2.200626 2.163511 17 H 4.186408 2.499300 2.198379 2.349744 2.874351 18 H 4.190536 2.593799 2.164610 2.887751 2.246172 19 C 4.379478 2.842999 4.309665 4.662554 5.281936 20 C 2.874815 4.386513 3.853941 3.982167 4.772071 21 O 3.860444 3.903937 4.502466 4.847269 5.413780 22 O 3.016986 5.533985 4.541087 4.576814 5.344391 23 O 5.502465 2.975247 5.268446 5.682204 6.197140 16 17 18 19 20 16 C 0.000000 17 H 1.081703 0.000000 18 H 1.084500 1.739271 0.000000 19 C 3.866473 4.050696 4.755139 0.000000 20 C 4.286533 4.612954 5.269736 2.294892 0.000000 21 O 4.510890 4.873622 5.414730 1.392299 1.399120 22 O 5.249208 5.614139 6.201326 3.413375 1.191490 23 O 4.559351 4.683725 5.318674 1.191507 3.417789 21 22 23 21 O 0.000000 22 O 2.271488 0.000000 23 O 2.270326 4.464958 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 0.844818 -0.784725 1.387892 2 6 0 1.256060 -1.360066 0.217910 3 6 0 1.253241 1.348784 0.412412 4 6 0 0.828162 0.607308 1.479501 5 1 0 0.291317 -1.360918 2.102828 6 1 0 0.262089 1.070531 2.263415 7 6 0 -0.331128 -0.683391 -1.069203 8 1 0 0.116602 -1.333678 -1.775496 9 6 0 -0.343687 0.706784 -1.071177 10 1 0 0.132825 1.364546 -1.748716 11 1 0 1.055506 2.404996 0.379204 12 1 0 1.082234 -2.406692 0.050940 13 6 0 2.370069 0.839007 -0.477124 14 1 0 2.322522 1.302993 -1.452475 15 1 0 3.305533 1.153753 -0.026842 16 6 0 2.375720 -0.718498 -0.584431 17 1 0 2.347311 -1.040882 -1.616585 18 1 0 3.305345 -1.088122 -0.165722 19 6 0 -1.449333 -1.139119 -0.208045 20 6 0 -1.462473 1.155682 -0.223751 21 8 0 -1.968497 0.005353 0.391244 22 8 0 -1.928108 2.236089 -0.035190 23 8 0 -1.887143 -2.228582 -0.005362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406371 0.8916294 0.6711241 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0576398862 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.607511481 A.U. after 16 cycles Convg = 0.9972D-08 -V/T = 2.0019 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 -0.004331068 0.002205701 0.004156443 2 6 0.003055664 -0.002927878 -0.003875105 3 6 -0.001423791 0.000951866 -0.003516308 4 6 -0.001531760 0.001674825 0.001930429 5 1 0.001112136 -0.000468619 0.000809487 6 1 0.000909275 0.000371451 0.000543146 7 6 0.001392580 0.021525959 0.002957129 8 1 -0.004252947 -0.000624963 -0.008088349 9 6 0.003276898 -0.020571357 0.007943944 10 1 -0.002146756 0.001078527 -0.006942836 11 1 0.000934394 -0.000700926 0.001814326 12 1 0.002672157 -0.000835979 0.002647373 13 6 0.000873816 -0.000488692 0.001443326 14 1 0.000258525 -0.000477923 -0.000372734 15 1 -0.000093091 0.000623284 0.000096404 16 6 0.000867657 -0.000635927 0.001548308 17 1 -0.000660229 0.000026057 -0.000289344 18 1 0.000302001 -0.000253059 -0.000577410 19 6 -0.001362434 0.001515483 -0.002890722 20 6 -0.000498441 -0.001669715 -0.001132849 21 8 -0.002008923 -0.000855718 -0.002135246 22 8 0.001294456 0.001183195 0.002069812 23 8 0.001359880 -0.000645592 0.001860777 ------------------------------------------------------------------- Cartesian Forces: Max 0.021525959 RMS 0.004302949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014897078 RMS 0.001542974 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04212 -0.00612 0.00201 0.00218 0.00661 Eigenvalues --- 0.00825 0.01168 0.01374 0.01446 0.01643 Eigenvalues --- 0.01995 0.02062 0.02164 0.02455 0.02673 Eigenvalues --- 0.03369 0.03472 0.03526 0.03844 0.03991 Eigenvalues --- 0.04260 0.04613 0.05419 0.06002 0.06390 Eigenvalues --- 0.06747 0.07266 0.07709 0.08056 0.08424 Eigenvalues --- 0.08675 0.11565 0.11858 0.11882 0.12049 Eigenvalues --- 0.14814 0.16260 0.18653 0.19360 0.21649 Eigenvalues --- 0.22253 0.23021 0.23385 0.23461 0.24816 Eigenvalues --- 0.25015 0.25646 0.27019 0.28075 0.29364 Eigenvalues --- 0.29621 0.30064 0.30409 0.30535 0.31213 Eigenvalues --- 0.32186 0.35291 0.35389 0.37275 0.42294 Eigenvalues --- 0.54953 0.85583 0.86928 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 0.43592 0.43122 0.26786 0.25798 0.22169 R10 D66 D60 D36 D8 1 0.21947 -0.13704 0.13341 0.12852 -0.12753 RFO step: Lambda0=2.345372964D-06 Lambda=-6.12191811D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.04384031 RMS(Int)= 0.00128999 Iteration 2 RMS(Cart)= 0.00159340 RMS(Int)= 0.00056039 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00056039 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58347 0.00581 0.00000 -0.00617 -0.00619 2.57728 R2 2.63644 -0.00006 0.00000 0.00182 0.00166 2.63810 R3 2.02606 0.00023 0.00000 0.00003 0.00003 2.02609 R4 4.06784 0.00093 0.00000 0.09541 0.09434 4.16218 R5 4.33927 0.00365 0.00000 0.17748 0.17793 4.51720 R6 2.02960 -0.00130 0.00000 0.00047 0.00102 2.03063 R7 2.87151 -0.00132 0.00000 -0.00161 -0.00127 2.87025 R8 2.58358 0.00119 0.00000 -0.00298 -0.00311 2.58047 R9 4.29404 -0.00033 0.00000 -0.06645 -0.06772 4.22632 R10 4.60025 0.00167 0.00000 -0.00512 -0.00466 4.59559 R11 2.03160 -0.00210 0.00000 0.00102 0.00176 2.03336 R12 2.86495 0.00000 0.00000 0.00312 0.00338 2.86832 R13 2.02610 0.00010 0.00000 0.00015 0.00015 2.02625 R14 2.00185 0.00324 0.00000 -0.00113 -0.00115 2.00070 R15 2.62716 -0.01490 0.00000 0.00225 0.00184 2.62900 R16 4.71375 0.00253 0.00000 0.13645 0.13672 4.85047 R17 2.80270 -0.00016 0.00000 -0.00482 -0.00471 2.79799 R18 1.99880 0.00389 0.00000 0.00495 0.00523 2.00403 R19 4.98016 0.00087 0.00000 -0.05001 -0.05008 4.93008 R20 2.78459 0.00053 0.00000 0.00878 0.00881 2.79339 R21 2.04305 0.00014 0.00000 0.00095 0.00095 2.04400 R22 2.05008 0.00014 0.00000 0.00014 0.00014 2.05022 R23 2.95025 -0.00155 0.00000 -0.00278 -0.00199 2.94826 R24 2.04412 0.00029 0.00000 -0.00007 -0.00007 2.04405 R25 2.04941 0.00012 0.00000 0.00055 0.00055 2.04996 R26 2.63106 -0.00209 0.00000 0.00372 0.00357 2.63463 R27 2.25162 0.00048 0.00000 0.00032 0.00032 2.25194 R28 2.64395 -0.00145 0.00000 -0.00622 -0.00644 2.63751 R29 2.25159 0.00085 0.00000 -0.00001 -0.00001 2.25158 A1 2.07110 -0.00156 0.00000 0.00535 0.00545 2.07655 A2 2.09416 0.00081 0.00000 0.00019 -0.00006 2.09411 A3 2.07862 0.00081 0.00000 0.00209 0.00177 2.08038 A4 1.72908 -0.00109 0.00000 -0.00757 -0.00708 1.72200 A5 2.20041 -0.00067 0.00000 -0.02127 -0.02186 2.17855 A6 2.08802 -0.00033 0.00000 -0.00365 -0.00462 2.08341 A7 2.08960 0.00123 0.00000 0.00641 0.00608 2.09568 A8 1.66580 0.00030 0.00000 -0.02426 -0.02540 1.64040 A9 1.36528 0.00094 0.00000 0.05977 0.05997 1.42525 A10 1.47305 -0.00023 0.00000 -0.03998 -0.04000 1.43305 A11 2.03601 -0.00111 0.00000 -0.00144 -0.00005 2.03596 A12 1.70909 -0.00049 0.00000 -0.00468 -0.00437 1.70472 A13 2.15714 0.00027 0.00000 -0.00266 -0.00371 2.15343 A14 2.09411 -0.00135 0.00000 -0.00411 -0.00468 2.08942 A15 2.09976 0.00166 0.00000 0.00032 0.00017 2.09993 A16 1.61043 -0.00006 0.00000 0.02206 0.02114 1.63158 A17 1.45208 0.00076 0.00000 -0.01880 -0.01835 1.43373 A18 1.39016 -0.00054 0.00000 0.04310 0.04335 1.43351 A19 2.03501 -0.00054 0.00000 -0.00413 -0.00361 2.03140 A20 2.07850 -0.00137 0.00000 -0.00266 -0.00254 2.07596 A21 2.07761 0.00083 0.00000 0.00337 0.00318 2.08079 A22 2.09498 0.00053 0.00000 0.00117 0.00113 2.09612 A23 1.89848 0.00089 0.00000 -0.01776 -0.01868 1.87980 A24 1.68317 -0.00100 0.00000 -0.02116 -0.02149 1.66168 A25 2.23535 -0.00092 0.00000 -0.00640 -0.00632 2.22903 A26 1.19805 0.00114 0.00000 0.07613 0.07671 1.27476 A27 2.11433 -0.00098 0.00000 -0.00254 -0.00265 2.11168 A28 2.34143 0.00026 0.00000 -0.03212 -0.03398 2.30746 A29 1.87683 0.00148 0.00000 0.00259 0.00252 1.87934 A30 1.52495 -0.00100 0.00000 -0.03707 -0.03710 1.48785 A31 1.84964 0.00195 0.00000 0.01993 0.01895 1.86859 A32 1.64289 -0.00141 0.00000 0.01533 0.01533 1.65822 A33 2.23786 -0.00101 0.00000 -0.01371 -0.01412 2.22374 A34 2.26371 0.00138 0.00000 0.02745 0.02563 2.28935 A35 1.88669 0.00130 0.00000 -0.00309 -0.00320 1.88349 A36 1.27931 0.00054 0.00000 0.00233 0.00302 1.28233 A37 2.11881 -0.00063 0.00000 -0.00293 -0.00482 2.11399 A38 1.46087 -0.00122 0.00000 0.03445 0.03478 1.49565 A39 1.93117 0.00034 0.00000 -0.00151 -0.00140 1.92977 A40 1.86934 -0.00032 0.00000 -0.00267 -0.00269 1.86666 A41 1.95892 0.00014 0.00000 0.00370 0.00356 1.96247 A42 1.86279 -0.00004 0.00000 0.00027 0.00024 1.86303 A43 1.94583 -0.00106 0.00000 -0.00286 -0.00298 1.94284 A44 1.89109 0.00097 0.00000 0.00301 0.00324 1.89433 A45 1.96303 -0.00061 0.00000 -0.00178 -0.00186 1.96117 A46 1.93761 -0.00003 0.00000 -0.00223 -0.00226 1.93535 A47 1.85861 0.00040 0.00000 0.00406 0.00412 1.86273 A48 1.94209 -0.00028 0.00000 -0.00230 -0.00242 1.93967 A49 1.89292 0.00075 0.00000 0.00363 0.00379 1.89671 A50 1.86433 -0.00013 0.00000 -0.00085 -0.00086 1.86347 A51 1.85301 0.00027 0.00000 0.00139 0.00134 1.85435 A52 2.28732 -0.00018 0.00000 0.00271 0.00273 2.29004 A53 2.14286 -0.00009 0.00000 -0.00410 -0.00408 2.13878 A54 1.85138 -0.00006 0.00000 0.00298 0.00283 1.85421 A55 2.29691 0.00010 0.00000 -0.00439 -0.00432 2.29259 A56 2.13486 -0.00005 0.00000 0.00145 0.00152 2.13638 A57 1.93026 -0.00298 0.00000 0.00274 0.00259 1.93285 D1 -1.14385 0.00043 0.00000 0.00802 0.00936 -1.13449 D2 -1.22130 0.00021 0.00000 0.04658 0.04608 -1.17522 D3 -2.91638 -0.00040 0.00000 -0.02028 -0.01952 -2.93589 D4 0.63010 0.00045 0.00000 -0.02360 -0.02345 0.60665 D5 1.69767 0.00081 0.00000 0.03671 0.03768 1.73535 D6 1.62021 0.00058 0.00000 0.07527 0.07441 1.69462 D7 -0.07486 -0.00003 0.00000 0.00841 0.00881 -0.06606 D8 -2.81158 0.00083 0.00000 0.00510 0.00488 -2.80670 D9 -0.02790 0.00029 0.00000 0.02138 0.02135 -0.00655 D10 2.84448 0.00033 0.00000 0.02928 0.02888 2.87336 D11 -2.87213 -0.00009 0.00000 -0.00671 -0.00642 -2.87855 D12 0.00025 -0.00004 0.00000 0.00119 0.00111 0.00136 D13 1.04029 0.00089 0.00000 -0.06952 -0.06952 0.97077 D14 -0.89726 -0.00053 0.00000 -0.05924 -0.05947 -0.95673 D15 -1.07689 -0.00022 0.00000 -0.06863 -0.06852 -1.14542 D16 -3.01445 -0.00164 0.00000 -0.05836 -0.05847 -3.07292 D17 -0.58439 -0.00068 0.00000 0.01104 0.01092 -0.57347 D18 -2.77336 0.00019 0.00000 0.01719 0.01728 -2.75608 D19 1.48678 0.00014 0.00000 0.01704 0.01712 1.50390 D20 1.22541 -0.00149 0.00000 -0.01116 -0.01155 1.21386 D21 -0.96356 -0.00062 0.00000 -0.00500 -0.00519 -0.96875 D22 -2.98660 -0.00067 0.00000 -0.00516 -0.00535 -2.99195 D23 1.66195 -0.00123 0.00000 -0.03843 -0.03864 1.62331 D24 -0.52702 -0.00036 0.00000 -0.03227 -0.03228 -0.55930 D25 -2.55007 -0.00041 0.00000 -0.03243 -0.03244 -2.58251 D26 2.95035 0.00000 0.00000 0.00839 0.00818 2.95853 D27 0.76138 0.00087 0.00000 0.01455 0.01454 0.77592 D28 -1.26166 0.00082 0.00000 0.01439 0.01437 -1.24729 D29 1.11188 -0.00068 0.00000 0.01963 0.01855 1.13043 D30 -1.75777 -0.00076 0.00000 0.01131 0.01064 -1.74713 D31 1.12273 0.00001 0.00000 0.05436 0.05407 1.17680 D32 -1.74692 -0.00007 0.00000 0.04605 0.04616 -1.70076 D33 2.91442 0.00018 0.00000 0.02255 0.02197 2.93639 D34 0.04478 0.00010 0.00000 0.01424 0.01406 0.05883 D35 -0.58697 -0.00067 0.00000 -0.00359 -0.00375 -0.59072 D36 2.82657 -0.00075 0.00000 -0.01191 -0.01167 2.81491 D37 -0.91775 -0.00200 0.00000 -0.06967 -0.07023 -0.98798 D38 1.00494 -0.00074 0.00000 -0.06422 -0.06463 0.94030 D39 1.19455 -0.00038 0.00000 -0.06585 -0.06665 1.12790 D40 3.11723 0.00088 0.00000 -0.06040 -0.06105 3.05618 D41 2.74533 0.00025 0.00000 -0.01010 -0.01023 2.73510 D42 -1.51388 0.00020 0.00000 -0.01209 -0.01220 -1.52608 D43 0.55952 0.00127 0.00000 -0.00796 -0.00790 0.55162 D44 0.99051 0.00061 0.00000 -0.01796 -0.01793 0.97258 D45 3.01448 0.00056 0.00000 -0.01995 -0.01990 2.99459 D46 -1.19530 0.00163 0.00000 -0.01582 -0.01560 -1.21090 D47 0.59843 -0.00002 0.00000 -0.03197 -0.03172 0.56671 D48 2.62240 -0.00007 0.00000 -0.03396 -0.03369 2.58871 D49 -1.58738 0.00100 0.00000 -0.02983 -0.02939 -1.61677 D50 -0.74431 -0.00076 0.00000 -0.03542 -0.03538 -0.77968 D51 1.27967 -0.00080 0.00000 -0.03741 -0.03734 1.24232 D52 -2.93011 0.00026 0.00000 -0.03328 -0.03304 -2.96316 D53 -0.06422 -0.00009 0.00000 0.07422 0.07453 0.01031 D54 1.63430 0.00153 0.00000 0.12333 0.12351 1.75781 D55 -0.11584 0.00034 0.00000 0.10698 0.10854 -0.00730 D56 -1.80829 0.00027 0.00000 0.05070 0.05133 -1.75696 D57 -1.75951 -0.00162 0.00000 0.02472 0.02470 -1.73481 D58 -0.06099 0.00000 0.00000 0.07383 0.07368 0.01269 D59 -1.81113 -0.00119 0.00000 0.05748 0.05871 -1.75242 D60 2.77961 -0.00126 0.00000 0.00120 0.00150 2.78111 D61 -0.07262 -0.00048 0.00000 0.11530 0.11353 0.04091 D62 1.62591 0.00114 0.00000 0.16440 0.16251 1.78841 D63 -0.12423 -0.00005 0.00000 0.14806 0.14754 0.02330 D64 -1.81668 -0.00011 0.00000 0.09177 0.09032 -1.72636 D65 1.74031 -0.00024 0.00000 0.04418 0.04393 1.78424 D66 -2.84435 0.00138 0.00000 0.09328 0.09291 -2.75144 D67 1.68869 0.00019 0.00000 0.07694 0.07794 1.76664 D68 -0.00375 0.00012 0.00000 0.02065 0.02073 0.01697 D69 1.83013 0.00067 0.00000 -0.02756 -0.02841 1.80172 D70 -1.31187 0.00115 0.00000 -0.02326 -0.02386 -1.33573 D71 -2.93867 0.00103 0.00000 0.01800 0.01793 -2.92074 D72 0.20252 0.00151 0.00000 0.02230 0.02248 0.22500 D73 -0.12542 -0.00026 0.00000 -0.00089 -0.00076 -0.12617 D74 3.01577 0.00022 0.00000 0.00341 0.00379 3.01956 D75 2.24459 0.00000 0.00000 -0.04997 -0.05077 2.19382 D76 -0.89741 0.00048 0.00000 -0.04567 -0.04622 -0.94363 D77 -1.75924 -0.00178 0.00000 -0.05874 -0.05807 -1.81731 D78 1.39192 -0.00174 0.00000 -0.06335 -0.06281 1.32911 D79 0.13089 0.00003 0.00000 -0.03238 -0.03273 0.09816 D80 -3.00114 0.00007 0.00000 -0.03699 -0.03747 -3.03861 D81 2.99610 -0.00124 0.00000 -0.10130 -0.10143 2.89467 D82 -0.13593 -0.00120 0.00000 -0.10591 -0.10617 -0.24210 D83 -2.13446 -0.00120 0.00000 -0.07257 -0.07166 -2.20612 D84 1.01670 -0.00116 0.00000 -0.07718 -0.07640 0.94030 D85 0.00748 0.00012 0.00000 0.00402 0.00411 0.01158 D86 2.19401 -0.00061 0.00000 -0.00212 -0.00218 2.19183 D87 -2.04346 -0.00048 0.00000 -0.00226 -0.00232 -2.04577 D88 -2.17027 0.00038 0.00000 0.00539 0.00555 -2.16472 D89 0.01626 -0.00036 0.00000 -0.00075 -0.00073 0.01553 D90 2.06198 -0.00023 0.00000 -0.00089 -0.00087 2.06111 D91 2.06804 0.00043 0.00000 0.00485 0.00500 2.07303 D92 -2.02862 -0.00030 0.00000 -0.00128 -0.00129 -2.02991 D93 0.01710 -0.00017 0.00000 -0.00143 -0.00142 0.01568 D94 0.21423 -0.00026 0.00000 -0.01995 -0.02042 0.19381 D95 -2.92700 -0.00069 0.00000 -0.02381 -0.02448 -2.95148 D96 -0.21652 0.00038 0.00000 0.03242 0.03294 -0.18357 D97 2.91662 0.00034 0.00000 0.03646 0.03711 2.95373 Item Value Threshold Converged? Maximum Force 0.014897 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.265721 0.001800 NO RMS Displacement 0.044106 0.001200 NO Predicted change in Energy=-2.819073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951660 -0.777669 1.485501 2 6 0 1.356863 -1.438633 0.363457 3 6 0 1.379749 1.278872 0.369247 4 6 0 0.959315 0.618330 1.487988 5 1 0 0.405487 -1.299055 2.246668 6 1 0 0.419995 1.143374 2.251644 7 6 0 -0.241321 -0.783182 -1.003045 8 1 0 0.190413 -1.428292 -1.722998 9 6 0 -0.252384 0.607979 -1.004746 10 1 0 0.162293 1.254682 -1.735811 11 1 0 1.215461 2.338696 0.282240 12 1 0 1.177180 -2.494783 0.280125 13 6 0 2.478055 0.692865 -0.499197 14 1 0 2.416111 1.084119 -1.505690 15 1 0 3.422299 1.034677 -0.088541 16 6 0 2.471426 -0.867270 -0.495761 17 1 0 2.421714 -1.259288 -1.502664 18 1 0 3.405296 -1.217627 -0.069247 19 6 0 -1.353106 -1.240612 -0.138773 20 6 0 -1.353274 1.055042 -0.125399 21 8 0 -1.871745 -0.097242 0.467425 22 8 0 -1.790327 2.140530 0.098948 23 8 0 -1.789050 -2.330085 0.068809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363835 0.000000 3 C 2.378791 2.717607 0.000000 4 C 1.396023 2.377754 1.365526 0.000000 5 H 1.072158 2.114494 3.334607 2.135108 0.000000 6 H 2.135427 3.333126 2.117287 1.072243 2.442477 7 C 2.759727 2.202529 2.960256 3.100162 3.353374 8 H 3.361142 2.390399 3.622257 3.884625 3.977588 9 C 3.093715 2.941135 2.236473 2.771651 3.826391 10 H 3.889782 3.617716 2.431883 3.381282 4.737178 11 H 3.350994 3.780847 1.076006 2.116388 4.212870 12 H 2.110041 1.074562 3.780139 3.346323 2.427461 13 C 2.903684 2.558227 1.517852 2.502205 3.975306 14 H 3.815507 3.313607 2.151131 3.361744 4.878762 15 H 3.444745 3.253858 2.107419 2.953825 4.472210 16 C 2.498623 1.518868 2.558500 2.903231 3.460558 17 H 3.364840 2.156033 3.321445 3.822050 4.257258 18 H 2.937880 2.105268 3.244630 3.431989 3.790640 19 C 2.857364 2.763219 3.751583 3.383683 2.964186 20 C 3.356568 3.715136 2.786429 2.853384 3.776469 21 O 3.077511 3.497721 3.532073 3.093298 3.129832 22 O 4.237559 4.773382 3.296194 3.436140 4.611404 23 O 3.453766 3.283028 4.812080 4.273257 3.259154 6 7 8 9 10 6 H 0.000000 7 C 3.839525 0.000000 8 H 4.739615 1.058723 0.000000 9 C 3.367910 1.391206 2.204168 0.000000 10 H 3.997324 2.202894 2.683152 1.060490 0.000000 11 H 2.437234 3.676996 4.388839 2.608886 2.521266 12 H 4.206709 2.566758 2.474594 3.649888 4.376355 13 C 3.464923 3.134897 3.351164 2.778144 2.684698 14 H 4.255061 3.286550 3.363505 2.756541 2.271947 15 H 3.808164 4.190828 4.379812 3.811141 3.659172 16 C 3.974832 2.761051 2.650260 3.139198 3.372313 17 H 4.886153 2.751010 2.248514 3.299305 3.388125 18 H 4.457901 3.789265 3.621428 4.193640 4.405316 19 C 3.813315 1.480632 2.219784 2.319221 3.327680 20 C 2.966920 2.320726 3.332003 1.478201 2.220412 21 O 3.158265 2.300234 3.289703 2.299338 3.289265 22 O 3.242521 3.487392 4.469823 2.435595 2.822020 23 O 4.659352 2.436646 2.818169 3.485123 4.462617 11 12 13 14 15 11 H 0.000000 12 H 4.833632 0.000000 13 C 2.216652 3.529974 0.000000 14 H 2.492433 4.187198 1.081640 0.000000 15 H 2.589996 4.199234 1.084929 1.738726 0.000000 16 C 3.530007 2.219430 1.560152 2.197938 2.165038 17 H 4.193617 2.500730 2.195683 2.343416 2.874576 18 H 4.191224 2.591850 2.166705 2.887886 2.252451 19 C 4.425634 2.854955 4.306510 4.634634 5.289986 20 C 2.900403 4.378232 3.866520 4.014264 4.775759 21 O 3.936869 3.883199 4.525416 4.865646 5.442173 22 O 3.017885 5.506819 4.546713 4.624391 5.331936 23 O 5.556092 2.978305 5.260137 5.640852 6.205202 16 17 18 19 20 16 C 0.000000 17 H 1.081667 0.000000 18 H 1.084793 1.738922 0.000000 19 C 3.859257 4.013703 4.758965 0.000000 20 C 4.296601 4.637189 5.273724 2.295693 0.000000 21 O 4.514843 4.864710 5.421295 1.394187 1.395712 22 O 5.250055 5.644929 6.188700 3.417572 1.191483 23 O 4.539848 4.620245 5.313930 1.191675 3.418582 21 22 23 21 O 0.000000 22 O 2.269368 0.000000 23 O 2.269652 4.470717 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 0.817660 -0.686022 1.437857 2 6 0 1.231437 -1.361257 0.327499 3 6 0 1.283537 1.355793 0.309762 4 6 0 0.840331 0.709783 1.428199 5 1 0 0.255259 -1.194741 2.195769 6 1 0 0.296029 1.247342 2.179513 7 6 0 -0.340232 -0.701038 -1.067169 8 1 0 0.094592 -1.357115 -1.775254 9 6 0 -0.336271 0.690091 -1.081237 10 1 0 0.095585 1.325786 -1.812012 11 1 0 1.131925 2.416489 0.211142 12 1 0 1.041566 -2.416135 0.250908 13 6 0 2.387553 0.750384 -0.537885 14 1 0 2.343977 1.133274 -1.548549 15 1 0 3.329566 1.085767 -0.116932 16 6 0 2.364056 -0.809498 -0.520850 17 1 0 2.324271 -1.209939 -1.524876 18 1 0 3.288010 -1.165966 -0.078113 19 6 0 -1.468917 -1.138859 -0.214727 20 6 0 -1.444521 1.156695 -0.221505 21 8 0 -1.983663 0.015339 0.374017 22 8 0 -1.872954 2.248738 -0.012898 23 8 0 -1.919455 -2.221727 -0.003777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2392460 0.8919276 0.6706012 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6437443554 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609252546 A.U. after 14 cycles Convg = 0.7604D-08 -V/T = 2.0019 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 -0.003517802 0.003137187 0.006212065 2 6 0.002074165 -0.003936443 -0.006659630 3 6 0.000160743 0.003035901 -0.005644635 4 6 -0.001852333 -0.001710690 0.004304967 5 1 0.000550099 -0.000146354 0.000554565 6 1 0.000595395 0.000271817 0.000295527 7 6 -0.001080099 0.022249128 0.005327247 8 1 -0.001434716 -0.001415665 -0.006071410 9 6 0.002039940 -0.021036749 0.003414558 10 1 -0.000681389 0.001288901 -0.003685688 11 1 0.000581856 -0.001351932 0.001321074 12 1 0.001294607 0.000015289 0.000920830 13 6 0.000591860 0.000124998 0.000801245 14 1 0.000105467 -0.000339157 -0.000113031 15 1 -0.000076947 0.000416096 0.000006330 16 6 0.000575058 -0.000247264 0.001024147 17 1 -0.000219363 -0.000065680 0.000046564 18 1 0.000140907 -0.000057249 -0.000183173 19 6 0.000270908 0.000803090 -0.000935612 20 6 -0.001217121 -0.001415369 -0.002206173 21 8 -0.000591544 -0.000038485 -0.001277817 22 8 0.000863916 0.000902079 0.001383229 23 8 0.000826396 -0.000483451 0.001164821 ------------------------------------------------------------------- Cartesian Forces: Max 0.022249128 RMS 0.004270996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015101824 RMS 0.001542011 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04329 -0.00161 0.00174 0.00328 0.00583 Eigenvalues --- 0.00783 0.00985 0.01370 0.01446 0.01659 Eigenvalues --- 0.01992 0.02068 0.02166 0.02458 0.02686 Eigenvalues --- 0.03379 0.03479 0.03564 0.03842 0.03992 Eigenvalues --- 0.04262 0.04623 0.05455 0.06151 0.06483 Eigenvalues --- 0.06808 0.07285 0.07711 0.08082 0.08435 Eigenvalues --- 0.08784 0.11615 0.11878 0.11991 0.12144 Eigenvalues --- 0.14838 0.16274 0.18746 0.19475 0.21873 Eigenvalues --- 0.22368 0.23345 0.23489 0.23604 0.24843 Eigenvalues --- 0.25148 0.25703 0.27065 0.28655 0.29364 Eigenvalues --- 0.29649 0.30394 0.30536 0.30653 0.31887 Eigenvalues --- 0.33831 0.35315 0.35398 0.37313 0.44366 Eigenvalues --- 0.55846 0.85589 0.86929 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.44306 -0.42270 -0.26979 -0.26674 -0.23556 R5 D66 D81 D36 D8 1 -0.22416 0.13340 -0.12959 -0.12776 0.12628 RFO step: Lambda0=1.076753300D-05 Lambda=-2.20583686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.05752427 RMS(Int)= 0.00200307 Iteration 2 RMS(Cart)= 0.00219792 RMS(Int)= 0.00080654 Iteration 3 RMS(Cart)= 0.00000464 RMS(Int)= 0.00080653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57728 0.00698 0.00000 -0.00864 -0.00828 2.56900 R2 2.63810 -0.00140 0.00000 -0.00134 -0.00035 2.63775 R3 2.02609 0.00018 0.00000 -0.00008 -0.00008 2.02600 R4 4.16218 0.00020 0.00000 0.04132 0.04016 4.20233 R5 4.51720 0.00199 0.00000 0.16397 0.16377 4.68097 R6 2.03063 -0.00148 0.00000 0.00145 0.00298 2.03361 R7 2.87025 -0.00085 0.00000 0.00025 -0.00023 2.87001 R8 2.58047 0.00442 0.00000 -0.01604 -0.01544 2.56503 R9 4.22632 0.00002 0.00000 0.00153 0.00088 4.22720 R10 4.59559 0.00095 0.00000 0.12914 0.12913 4.72473 R11 2.03336 -0.00234 0.00000 -0.00013 0.00073 2.03409 R12 2.86832 -0.00049 0.00000 0.00533 0.00548 2.87380 R13 2.02625 0.00004 0.00000 -0.00010 -0.00010 2.02614 R14 2.00070 0.00398 0.00000 0.00905 0.01045 2.01115 R15 2.62900 -0.01510 0.00000 -0.02744 -0.02771 2.60129 R16 4.85047 0.00141 0.00000 0.09839 0.09769 4.94816 R17 2.79799 -0.00033 0.00000 0.00756 0.00755 2.80554 R18 2.00403 0.00294 0.00000 0.01000 0.01085 2.01489 R19 4.93008 0.00074 0.00000 0.04777 0.04802 4.97810 R20 2.79339 0.00007 0.00000 0.00151 0.00168 2.79507 R21 2.04400 -0.00002 0.00000 -0.00046 -0.00046 2.04354 R22 2.05022 0.00007 0.00000 0.00025 0.00025 2.05047 R23 2.94826 -0.00136 0.00000 -0.00125 -0.00172 2.94654 R24 2.04405 -0.00001 0.00000 0.00089 0.00089 2.04494 R25 2.04996 0.00007 0.00000 0.00053 0.00053 2.05049 R26 2.63463 -0.00185 0.00000 0.00005 -0.00020 2.63443 R27 2.25194 0.00034 0.00000 0.00030 0.00030 2.25224 R28 2.63751 -0.00174 0.00000 0.00021 0.00006 2.63757 R29 2.25158 0.00077 0.00000 0.00033 0.00033 2.25191 A1 2.07655 -0.00185 0.00000 0.00208 0.00137 2.07791 A2 2.09411 0.00105 0.00000 -0.00120 -0.00088 2.09323 A3 2.08038 0.00075 0.00000 0.00463 0.00468 2.08506 A4 1.72200 -0.00086 0.00000 -0.02994 -0.02955 1.69244 A5 2.17855 -0.00012 0.00000 -0.04715 -0.04877 2.12978 A6 2.08341 -0.00051 0.00000 -0.00917 -0.00826 2.07514 A7 2.09568 0.00123 0.00000 0.01186 0.01191 2.10759 A8 1.64040 0.00008 0.00000 -0.00010 -0.00075 1.63965 A9 1.42525 0.00060 0.00000 0.01223 0.01342 1.43867 A10 1.43305 -0.00049 0.00000 0.03732 0.03714 1.47019 A11 2.03596 -0.00085 0.00000 -0.00399 -0.00474 2.03121 A12 1.70472 -0.00053 0.00000 0.00285 0.00299 1.70771 A13 2.15343 0.00002 0.00000 -0.00381 -0.00542 2.14800 A14 2.08942 -0.00106 0.00000 -0.00799 -0.00807 2.08135 A15 2.09993 0.00151 0.00000 -0.00456 -0.00479 2.09514 A16 1.63158 -0.00014 0.00000 0.00155 0.00070 1.63227 A17 1.43373 0.00060 0.00000 0.05425 0.05433 1.48807 A18 1.43351 -0.00047 0.00000 -0.01869 -0.01775 1.41576 A19 2.03140 -0.00060 0.00000 0.00101 0.00091 2.03231 A20 2.07596 -0.00118 0.00000 0.00423 0.00369 2.07965 A21 2.08079 0.00066 0.00000 0.00231 0.00223 2.08302 A22 2.09612 0.00045 0.00000 0.00188 0.00179 2.09790 A23 1.87980 0.00145 0.00000 -0.00709 -0.00894 1.87086 A24 1.66168 -0.00137 0.00000 0.01167 0.01278 1.67446 A25 2.22903 -0.00098 0.00000 -0.01792 -0.01727 2.21176 A26 1.27476 0.00037 0.00000 0.04096 0.04261 1.31737 A27 2.11168 -0.00085 0.00000 -0.01296 -0.01643 2.09525 A28 2.30746 0.00094 0.00000 -0.01581 -0.01878 2.28868 A29 1.87934 0.00164 0.00000 0.00128 0.00089 1.88024 A30 1.48785 -0.00132 0.00000 0.04170 0.04283 1.53068 A31 1.86859 0.00163 0.00000 0.01172 0.01028 1.87887 A32 1.65822 -0.00114 0.00000 -0.03779 -0.03717 1.62105 A33 2.22374 -0.00058 0.00000 -0.01418 -0.01451 2.20923 A34 2.28935 0.00099 0.00000 0.00442 0.00145 2.29079 A35 1.88349 0.00135 0.00000 0.00852 0.00818 1.89167 A36 1.28233 0.00015 0.00000 0.08924 0.08930 1.37163 A37 2.11399 -0.00099 0.00000 -0.01400 -0.01475 2.09924 A38 1.49565 -0.00108 0.00000 -0.06123 -0.06018 1.43547 A39 1.92977 0.00029 0.00000 0.00258 0.00284 1.93261 A40 1.86666 -0.00018 0.00000 -0.00119 -0.00104 1.86562 A41 1.96247 -0.00010 0.00000 -0.00172 -0.00240 1.96008 A42 1.86303 -0.00005 0.00000 0.00056 0.00044 1.86347 A43 1.94284 -0.00086 0.00000 -0.00278 -0.00300 1.93984 A44 1.89433 0.00096 0.00000 0.00277 0.00342 1.89775 A45 1.96117 -0.00022 0.00000 0.00226 0.00108 1.96225 A46 1.93535 -0.00004 0.00000 -0.00792 -0.00756 1.92779 A47 1.86273 0.00016 0.00000 0.00349 0.00380 1.86653 A48 1.93967 -0.00054 0.00000 -0.00318 -0.00331 1.93636 A49 1.89671 0.00076 0.00000 0.00703 0.00785 1.90457 A50 1.86347 -0.00006 0.00000 -0.00117 -0.00136 1.86211 A51 1.85435 -0.00008 0.00000 0.00038 0.00006 1.85441 A52 2.29004 0.00001 0.00000 0.00091 0.00107 2.29111 A53 2.13878 0.00006 0.00000 -0.00132 -0.00119 2.13759 A54 1.85421 -0.00012 0.00000 -0.00439 -0.00442 1.84979 A55 2.29259 -0.00002 0.00000 0.00321 0.00322 2.29581 A56 2.13638 0.00014 0.00000 0.00119 0.00120 2.13758 A57 1.93285 -0.00286 0.00000 -0.00003 -0.00016 1.93269 D1 -1.13449 0.00066 0.00000 -0.00463 -0.00402 -1.13851 D2 -1.17522 0.00030 0.00000 -0.04829 -0.04586 -1.22108 D3 -2.93589 -0.00003 0.00000 -0.02470 -0.02456 -2.96046 D4 0.60665 0.00053 0.00000 -0.02011 -0.02035 0.58630 D5 1.73535 0.00060 0.00000 0.01890 0.01901 1.75436 D6 1.69462 0.00025 0.00000 -0.02475 -0.02284 1.67178 D7 -0.06606 -0.00009 0.00000 -0.00116 -0.00154 -0.06760 D8 -2.80670 0.00048 0.00000 0.00342 0.00268 -2.80402 D9 -0.00655 0.00015 0.00000 -0.01754 -0.01720 -0.02375 D10 2.87336 -0.00006 0.00000 0.01832 0.01816 2.89151 D11 -2.87855 0.00015 0.00000 -0.03997 -0.03924 -2.91779 D12 0.00136 -0.00006 0.00000 -0.00411 -0.00389 -0.00253 D13 0.97077 0.00128 0.00000 0.08179 0.08227 1.05304 D14 -0.95673 -0.00028 0.00000 0.07758 0.07854 -0.87819 D15 -1.14542 0.00015 0.00000 0.07485 0.07512 -1.07029 D16 -3.07292 -0.00141 0.00000 0.07064 0.07139 -3.00152 D17 -0.57347 -0.00099 0.00000 0.07204 0.07183 -0.50164 D18 -2.75608 -0.00009 0.00000 0.08064 0.08115 -2.67493 D19 1.50390 -0.00009 0.00000 0.08416 0.08454 1.58844 D20 1.21386 -0.00171 0.00000 0.03923 0.03890 1.25277 D21 -0.96875 -0.00081 0.00000 0.04783 0.04823 -0.92052 D22 -2.99195 -0.00081 0.00000 0.05135 0.05161 -2.94034 D23 1.62331 -0.00114 0.00000 0.04218 0.04046 1.66377 D24 -0.55930 -0.00023 0.00000 0.05078 0.04978 -0.50952 D25 -2.58251 -0.00023 0.00000 0.05430 0.05317 -2.52934 D26 2.95853 -0.00050 0.00000 0.07779 0.07686 3.03539 D27 0.77592 0.00040 0.00000 0.08639 0.08618 0.86210 D28 -1.24729 0.00041 0.00000 0.08991 0.08956 -1.15772 D29 1.13043 -0.00087 0.00000 0.00678 0.00558 1.13601 D30 -1.74713 -0.00069 0.00000 -0.02947 -0.03015 -1.77728 D31 1.17680 -0.00018 0.00000 -0.02833 -0.02821 1.14859 D32 -1.70076 0.00000 0.00000 -0.06458 -0.06394 -1.76470 D33 2.93639 -0.00015 0.00000 0.03818 0.03743 2.97382 D34 0.05883 0.00003 0.00000 0.00193 0.00170 0.06053 D35 -0.59072 -0.00072 0.00000 0.00423 0.00402 -0.58670 D36 2.81491 -0.00054 0.00000 -0.03202 -0.03171 2.78320 D37 -0.98798 -0.00158 0.00000 0.07658 0.07777 -0.91021 D38 0.94030 -0.00022 0.00000 0.07449 0.07508 1.01539 D39 1.12790 -0.00015 0.00000 0.07266 0.07348 1.20138 D40 3.05618 0.00122 0.00000 0.07057 0.07079 3.12697 D41 2.73510 0.00016 0.00000 0.04437 0.04401 2.77911 D42 -1.52608 0.00014 0.00000 0.04570 0.04543 -1.48065 D43 0.55162 0.00114 0.00000 0.04734 0.04757 0.59919 D44 0.97258 0.00060 0.00000 0.04088 0.04093 1.01351 D45 2.99459 0.00058 0.00000 0.04222 0.04235 3.03693 D46 -1.21090 0.00158 0.00000 0.04385 0.04449 -1.16640 D47 0.56671 0.00008 0.00000 0.06139 0.06206 0.62877 D48 2.58871 0.00006 0.00000 0.06272 0.06348 2.65219 D49 -1.61677 0.00106 0.00000 0.06436 0.06562 -1.55114 D50 -0.77968 -0.00051 0.00000 0.00963 0.00964 -0.77004 D51 1.24232 -0.00053 0.00000 0.01096 0.01105 1.25338 D52 -2.96316 0.00047 0.00000 0.01260 0.01320 -2.94996 D53 0.01031 -0.00009 0.00000 -0.08976 -0.09029 -0.07998 D54 1.75781 0.00083 0.00000 0.00350 0.00263 1.76044 D55 -0.00730 0.00026 0.00000 -0.13176 -0.13213 -0.13942 D56 -1.75696 0.00003 0.00000 -0.05535 -0.05583 -1.81280 D57 -1.73481 -0.00104 0.00000 -0.16571 -0.16538 -1.90019 D58 0.01269 -0.00012 0.00000 -0.07245 -0.07245 -0.05976 D59 -1.75242 -0.00069 0.00000 -0.20771 -0.20721 -1.95963 D60 2.78111 -0.00092 0.00000 -0.13131 -0.13092 2.65018 D61 0.04091 -0.00057 0.00000 -0.13237 -0.13182 -0.09091 D62 1.78841 0.00036 0.00000 -0.03911 -0.03889 1.74952 D63 0.02330 -0.00022 0.00000 -0.17437 -0.17365 -0.15035 D64 -1.72636 -0.00044 0.00000 -0.09796 -0.09736 -1.82372 D65 1.78424 -0.00041 0.00000 -0.07897 -0.07915 1.70509 D66 -2.75144 0.00051 0.00000 0.01430 0.01378 -2.73767 D67 1.76664 -0.00006 0.00000 -0.12096 -0.12098 1.64565 D68 0.01697 -0.00029 0.00000 -0.04456 -0.04469 -0.02772 D69 1.80172 0.00129 0.00000 0.04702 0.04598 1.84770 D70 -1.33573 0.00129 0.00000 0.05563 0.05501 -1.28073 D71 -2.92074 0.00055 0.00000 0.13131 0.13054 -2.79020 D72 0.22500 0.00055 0.00000 0.13992 0.13956 0.36456 D73 -0.12617 -0.00011 0.00000 0.04997 0.05057 -0.07561 D74 3.01956 -0.00011 0.00000 0.05859 0.05959 3.07915 D75 2.19382 0.00072 0.00000 0.04829 0.04683 2.24065 D76 -0.94363 0.00072 0.00000 0.05690 0.05586 -0.88778 D77 -1.81731 -0.00105 0.00000 0.02294 0.02404 -1.79327 D78 1.32911 -0.00148 0.00000 0.02097 0.02180 1.35091 D79 0.09816 0.00055 0.00000 0.02311 0.02273 0.12089 D80 -3.03861 0.00012 0.00000 0.02114 0.02049 -3.01812 D81 2.89467 -0.00013 0.00000 -0.03178 -0.03176 2.86291 D82 -0.24210 -0.00055 0.00000 -0.03376 -0.03400 -0.27610 D83 -2.20612 -0.00036 0.00000 0.03927 0.04070 -2.16542 D84 0.94030 -0.00079 0.00000 0.03730 0.03846 0.97876 D85 0.01158 0.00012 0.00000 -0.07882 -0.07872 -0.06713 D86 2.19183 -0.00052 0.00000 -0.09003 -0.09040 2.10143 D87 -2.04577 -0.00044 0.00000 -0.08902 -0.08920 -2.13498 D88 -2.16472 0.00048 0.00000 -0.07877 -0.07835 -2.24306 D89 0.01553 -0.00016 0.00000 -0.08998 -0.09003 -0.07450 D90 2.06111 -0.00008 0.00000 -0.08897 -0.08883 1.97228 D91 2.07303 0.00045 0.00000 -0.07954 -0.07923 1.99380 D92 -2.02991 -0.00018 0.00000 -0.09075 -0.09092 -2.12083 D93 0.01568 -0.00011 0.00000 -0.08974 -0.08972 -0.07404 D94 0.19381 -0.00004 0.00000 -0.03635 -0.03714 0.15667 D95 -2.95148 -0.00004 0.00000 -0.04402 -0.04517 -2.99665 D96 -0.18357 -0.00018 0.00000 0.00981 0.01081 -0.17277 D97 2.95373 0.00020 0.00000 0.01158 0.01281 2.96653 Item Value Threshold Converged? Maximum Force 0.015102 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.297054 0.001800 NO RMS Displacement 0.057924 0.001200 NO Predicted change in Energy=-1.705785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960417 -0.813901 1.470674 2 6 0 1.394257 -1.451819 0.351318 3 6 0 1.345910 1.264956 0.390590 4 6 0 0.922641 0.581361 1.484188 5 1 0 0.443748 -1.362858 2.232993 6 1 0 0.374889 1.084767 2.256287 7 6 0 -0.260998 -0.806068 -0.985966 8 1 0 0.071443 -1.476365 -1.742817 9 6 0 -0.232240 0.569338 -1.034000 10 1 0 0.174182 1.169465 -1.815996 11 1 0 1.174670 2.326175 0.334815 12 1 0 1.265673 -2.517686 0.277342 13 6 0 2.484165 0.717243 -0.456206 14 1 0 2.465569 1.148630 -1.447658 15 1 0 3.408534 1.042772 0.009552 16 6 0 2.477357 -0.840660 -0.520445 17 1 0 2.380173 -1.185295 -1.541622 18 1 0 3.427339 -1.215703 -0.154030 19 6 0 -1.361106 -1.203620 -0.071729 20 6 0 -1.329381 1.088675 -0.188852 21 8 0 -1.872753 -0.021005 0.460342 22 8 0 -1.745363 2.193226 -0.024604 23 8 0 -1.787016 -2.276201 0.226003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359454 0.000000 3 C 2.374201 2.717488 0.000000 4 C 1.395839 2.374792 1.357355 0.000000 5 H 1.072115 2.109996 3.333728 2.137764 0.000000 6 H 2.136579 3.332010 2.110965 1.072188 2.448704 7 C 2.743537 2.223779 2.960776 3.070442 3.341912 8 H 3.399361 2.477063 3.700072 3.920756 3.994816 9 C 3.099866 2.941032 2.236939 2.770408 3.855331 10 H 3.918431 3.613442 2.500218 3.434715 4.783266 11 H 3.346065 3.784406 1.076392 2.104507 4.212634 12 H 2.102405 1.076141 3.785187 3.343388 2.415318 13 C 2.894664 2.558285 1.520750 2.494384 3.965087 14 H 3.825398 3.338616 2.155534 3.361271 4.893109 15 H 3.402262 3.224453 2.109259 2.926963 4.418223 16 C 2.503273 1.518746 2.558080 2.908236 3.462610 17 H 3.350757 2.150881 3.287381 3.794865 4.246056 18 H 2.981076 2.108209 3.283691 3.490947 3.823787 19 C 2.814313 2.798678 3.692634 3.289762 2.931655 20 C 3.408371 3.763522 2.742992 2.850970 3.875478 21 O 3.110676 3.568259 3.466749 3.037323 3.210770 22 O 4.312761 4.825441 3.254234 3.463062 4.747071 23 O 3.352002 3.288740 4.730973 4.134118 3.136640 6 7 8 9 10 6 H 0.000000 7 C 3.806811 0.000000 8 H 4.758604 1.064255 0.000000 9 C 3.385301 1.376544 2.186217 0.000000 10 H 4.078106 2.186564 2.648835 1.066232 0.000000 11 H 2.423386 3.690061 4.471350 2.634298 2.639118 12 H 4.205638 2.618455 2.567406 3.673292 4.378184 13 C 3.455683 3.183872 3.505497 2.781111 2.718373 14 H 4.253732 3.386469 3.565047 2.790137 2.320896 15 H 3.775259 4.227851 4.533544 3.816854 3.716141 16 C 3.979684 2.777858 2.772496 3.097377 3.320191 17 H 4.857825 2.725501 2.335687 3.187651 3.238297 18 H 4.518766 3.803123 3.722126 4.165721 4.362818 19 C 3.697304 1.484626 2.217909 2.311641 3.321312 20 C 2.980479 2.316652 3.310067 1.479089 2.216941 21 O 3.082215 2.303450 3.279006 2.296267 3.284642 22 O 3.305542 3.481855 4.440601 2.438326 2.818125 23 O 4.482409 2.441084 2.823094 3.478797 4.459672 11 12 13 14 15 11 H 0.000000 12 H 4.845057 0.000000 13 C 2.220170 3.533777 0.000000 14 H 2.496045 4.225784 1.081396 0.000000 15 H 2.596741 4.164183 1.085061 1.738922 0.000000 16 C 3.529491 2.217444 1.559242 2.194798 2.166865 17 H 4.159889 2.515156 2.192850 2.337376 2.903093 18 H 4.225918 2.560086 2.171904 2.861563 2.264469 19 C 4.365191 2.957801 4.315513 4.697841 5.272793 20 C 2.841814 4.467379 3.840908 3.998729 4.742289 21 O 3.848610 4.014552 4.513071 4.881552 5.406184 22 O 2.945072 5.599125 4.500413 4.565984 5.280848 23 O 5.474056 3.062656 5.260143 5.710962 6.168968 16 17 18 19 20 16 C 0.000000 17 H 1.082137 0.000000 18 H 1.085072 1.738646 0.000000 19 C 3.881608 4.019713 4.789167 0.000000 20 C 4.280600 4.556502 5.285617 2.295505 0.000000 21 O 4.534008 4.842604 5.467699 1.394081 1.395741 22 O 5.223187 5.543987 6.196320 3.418836 1.191660 23 O 4.561013 4.656183 5.334658 1.191836 3.421100 21 22 23 21 O 0.000000 22 O 2.270290 0.000000 23 O 2.268959 4.476641 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 -0.843605 0.791843 1.377394 2 6 0 -1.306408 1.363715 0.234201 3 6 0 -1.204407 -1.346154 0.410121 4 6 0 -0.778377 -0.599968 1.460891 5 1 0 -0.326494 1.388482 2.102686 6 1 0 -0.209484 -1.053062 2.248707 7 6 0 0.341101 0.681908 -1.094726 8 1 0 -0.015580 1.306464 -1.879168 9 6 0 0.338512 -0.694456 -1.072643 10 1 0 -0.067678 -1.341123 -1.816741 11 1 0 -1.013312 -2.405437 0.405411 12 1 0 -1.199787 2.426661 0.104361 13 6 0 -2.365601 -0.863698 -0.445183 14 1 0 -2.353310 -1.344560 -1.413707 15 1 0 -3.276411 -1.182385 0.051023 16 6 0 -2.390189 0.688770 -0.588268 17 1 0 -2.314939 0.982749 -1.626986 18 1 0 -3.341770 1.064087 -0.226310 19 6 0 1.446691 1.146043 -0.219304 20 6 0 1.458025 -1.149433 -0.219771 21 8 0 1.989196 0.001846 0.363760 22 8 0 1.897904 -2.236196 -0.006448 23 8 0 1.855938 2.240187 0.016996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394244 0.8964070 0.6729338 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3056889243 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609599446 A.U. after 16 cycles Convg = 0.9151D-08 -V/T = 2.0019 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 -0.002987585 0.004393702 0.009645361 2 6 0.002708800 -0.007258965 -0.009200500 3 6 0.005664849 0.007510538 -0.010601541 4 6 -0.002230246 -0.004015951 0.011729138 5 1 -0.000232657 0.000126106 0.000114995 6 1 -0.000443523 -0.000142995 -0.000127444 7 6 -0.003848394 0.007440995 0.000282732 8 1 0.002814520 -0.000948329 0.000488084 9 6 -0.001661996 -0.004642266 -0.001914572 10 1 0.000328430 -0.000314522 0.001044879 11 1 -0.000334194 -0.001815386 -0.000662875 12 1 0.000195354 0.001373408 -0.000646586 13 6 -0.000164225 -0.000408301 0.000970295 14 1 -0.000140973 -0.000238338 -0.000015418 15 1 -0.000266353 0.000382540 0.000332458 16 6 -0.000591837 -0.000285788 -0.001352197 17 1 0.000219230 -0.000230077 0.000268245 18 1 0.000005605 0.000546159 0.000162754 19 6 0.000558840 0.000140734 0.000091110 20 6 -0.000419684 -0.001773351 -0.000501659 21 8 -0.000103679 -0.000596196 -0.000435232 22 8 0.000813455 0.000288713 0.000730475 23 8 0.000116262 0.000467569 -0.000402501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011729138 RMS 0.003299206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011533303 RMS 0.001348174 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04334 -0.00243 0.00191 0.00355 0.00724 Eigenvalues --- 0.00780 0.00965 0.01370 0.01456 0.01662 Eigenvalues --- 0.01999 0.02080 0.02176 0.02461 0.02698 Eigenvalues --- 0.03391 0.03488 0.03584 0.03849 0.03993 Eigenvalues --- 0.04264 0.04634 0.05490 0.06243 0.06646 Eigenvalues --- 0.06903 0.07381 0.07716 0.08117 0.08447 Eigenvalues --- 0.08795 0.11646 0.11881 0.12122 0.12262 Eigenvalues --- 0.14860 0.16282 0.18815 0.19596 0.21972 Eigenvalues --- 0.22493 0.23418 0.23559 0.23690 0.24863 Eigenvalues --- 0.25411 0.25694 0.27086 0.28658 0.29364 Eigenvalues --- 0.29672 0.30511 0.30542 0.30696 0.32316 Eigenvalues --- 0.33856 0.35319 0.35397 0.37339 0.44361 Eigenvalues --- 0.55819 0.85594 0.86929 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.44279 -0.42039 -0.26784 -0.26660 -0.23142 R5 D66 D81 D36 D8 1 -0.22133 0.13408 -0.13154 -0.12773 0.12729 RFO step: Lambda0=1.925512251D-06 Lambda=-3.34688647D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.05065980 RMS(Int)= 0.00160322 Iteration 2 RMS(Cart)= 0.00195207 RMS(Int)= 0.00058106 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00058106 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56900 0.01112 0.00000 0.06104 0.06168 2.63068 R2 2.63775 -0.00085 0.00000 -0.00118 -0.00056 2.63719 R3 2.02600 0.00013 0.00000 0.00013 0.00013 2.02613 R4 4.20233 0.00086 0.00000 -0.03895 -0.03919 4.16314 R5 4.68097 -0.00028 0.00000 -0.17885 -0.17903 4.50194 R6 2.03361 -0.00183 0.00000 -0.00647 -0.00615 2.02746 R7 2.87001 0.00020 0.00000 -0.00466 -0.00433 2.86568 R8 2.56503 0.01153 0.00000 0.07203 0.07199 2.63702 R9 4.22720 0.00158 0.00000 0.04551 0.04464 4.27184 R10 4.72473 -0.00016 0.00000 -0.04434 -0.04415 4.68058 R11 2.03409 -0.00213 0.00000 -0.01106 -0.01017 2.02392 R12 2.87380 -0.00085 0.00000 -0.01328 -0.01353 2.86027 R13 2.02614 0.00007 0.00000 -0.00052 -0.00052 2.02562 R14 2.01115 0.00111 0.00000 0.00453 0.00487 2.01602 R15 2.60129 -0.00404 0.00000 -0.02260 -0.02306 2.57823 R16 4.94816 0.00044 0.00000 -0.07413 -0.07389 4.87428 R17 2.80554 -0.00085 0.00000 -0.00558 -0.00550 2.80004 R18 2.01489 -0.00078 0.00000 -0.01064 -0.01021 2.00468 R19 4.97810 0.00044 0.00000 0.00587 0.00538 4.98348 R20 2.79507 -0.00043 0.00000 -0.00554 -0.00546 2.78961 R21 2.04354 -0.00008 0.00000 -0.00015 -0.00015 2.04339 R22 2.05047 0.00003 0.00000 0.00024 0.00024 2.05071 R23 2.94654 0.00021 0.00000 -0.00064 -0.00055 2.94599 R24 2.04494 -0.00020 0.00000 0.00035 0.00035 2.04529 R25 2.05049 -0.00013 0.00000 -0.00057 -0.00057 2.04992 R26 2.63443 -0.00105 0.00000 -0.00533 -0.00557 2.62886 R27 2.25224 -0.00056 0.00000 -0.00115 -0.00115 2.25109 R28 2.63757 -0.00034 0.00000 0.00634 0.00617 2.64374 R29 2.25191 0.00008 0.00000 -0.00036 -0.00036 2.25155 A1 2.07791 -0.00115 0.00000 -0.01260 -0.01270 2.06522 A2 2.09323 0.00077 0.00000 -0.00311 -0.00346 2.08976 A3 2.08506 0.00031 0.00000 0.00624 0.00580 2.09086 A4 1.69244 0.00055 0.00000 0.02053 0.02123 1.71368 A5 2.12978 0.00080 0.00000 0.03561 0.03458 2.16436 A6 2.07514 -0.00027 0.00000 0.01011 0.01030 2.08544 A7 2.10759 0.00042 0.00000 0.00283 0.00217 2.10976 A8 1.63965 -0.00094 0.00000 -0.00676 -0.00790 1.63175 A9 1.43867 0.00004 0.00000 -0.05254 -0.05285 1.38583 A10 1.47019 -0.00093 0.00000 0.00500 0.00616 1.47635 A11 2.03121 -0.00015 0.00000 -0.01075 -0.01031 2.02090 A12 1.70771 0.00057 0.00000 0.01685 0.01733 1.72505 A13 2.14800 0.00039 0.00000 0.02015 0.01900 2.16700 A14 2.08135 -0.00081 0.00000 -0.00169 -0.00152 2.07984 A15 2.09514 0.00063 0.00000 -0.01623 -0.01672 2.07842 A16 1.63227 -0.00089 0.00000 -0.00443 -0.00500 1.62727 A17 1.48807 -0.00001 0.00000 0.00812 0.00901 1.49708 A18 1.41576 -0.00050 0.00000 -0.02628 -0.02625 1.38951 A19 2.03231 0.00028 0.00000 0.01970 0.02019 2.05249 A20 2.07965 -0.00175 0.00000 -0.00820 -0.00877 2.07088 A21 2.08302 0.00064 0.00000 0.00513 0.00525 2.08827 A22 2.09790 0.00095 0.00000 -0.00150 -0.00133 2.09657 A23 1.87086 0.00096 0.00000 -0.00025 -0.00174 1.86912 A24 1.67446 -0.00050 0.00000 0.06339 0.06340 1.73787 A25 2.21176 -0.00036 0.00000 0.01459 0.01380 2.22556 A26 1.31737 -0.00065 0.00000 -0.10051 -0.10000 1.21737 A27 2.09525 -0.00026 0.00000 -0.00713 -0.00685 2.08840 A28 2.28868 0.00048 0.00000 0.00561 0.00251 2.29119 A29 1.88024 0.00080 0.00000 0.00614 0.00603 1.88627 A30 1.53068 -0.00031 0.00000 0.07514 0.07494 1.60561 A31 1.87887 0.00078 0.00000 0.00508 0.00419 1.88307 A32 1.62105 -0.00026 0.00000 -0.03727 -0.03699 1.58406 A33 2.20923 0.00010 0.00000 0.01349 0.01310 2.22234 A34 2.29079 0.00030 0.00000 -0.00051 -0.00243 2.28837 A35 1.89167 -0.00010 0.00000 0.00298 0.00248 1.89415 A36 1.37163 -0.00057 0.00000 -0.01611 -0.01493 1.35670 A37 2.09924 0.00008 0.00000 0.01767 0.01517 2.11441 A38 1.43547 0.00018 0.00000 -0.05587 -0.05531 1.38017 A39 1.93261 -0.00014 0.00000 0.00705 0.00749 1.94010 A40 1.86562 -0.00065 0.00000 -0.00585 -0.00524 1.86038 A41 1.96008 0.00088 0.00000 0.00041 -0.00135 1.95873 A42 1.86347 0.00024 0.00000 0.00169 0.00140 1.86488 A43 1.93984 -0.00096 0.00000 -0.00222 -0.00166 1.93818 A44 1.89775 0.00063 0.00000 -0.00134 -0.00084 1.89691 A45 1.96225 0.00051 0.00000 0.00581 0.00478 1.96702 A46 1.92779 -0.00017 0.00000 -0.00491 -0.00445 1.92335 A47 1.86653 -0.00002 0.00000 0.00306 0.00322 1.86976 A48 1.93636 -0.00044 0.00000 0.00107 0.00125 1.93761 A49 1.90457 0.00003 0.00000 -0.00463 -0.00419 1.90037 A50 1.86211 0.00010 0.00000 -0.00070 -0.00087 1.86124 A51 1.85441 0.00001 0.00000 -0.00163 -0.00163 1.85278 A52 2.29111 -0.00014 0.00000 -0.00292 -0.00292 2.28819 A53 2.13759 0.00013 0.00000 0.00461 0.00461 2.14220 A54 1.84979 0.00020 0.00000 -0.00036 -0.00039 1.84940 A55 2.29581 -0.00031 0.00000 0.00217 0.00218 2.29799 A56 2.13758 0.00011 0.00000 -0.00180 -0.00179 2.13579 A57 1.93269 -0.00094 0.00000 -0.00290 -0.00322 1.92946 D1 -1.13851 0.00071 0.00000 0.00886 0.00992 -1.12858 D2 -1.22108 0.00040 0.00000 -0.02219 -0.02348 -1.24456 D3 -2.96046 0.00001 0.00000 0.01789 0.01810 -2.94236 D4 0.58630 0.00003 0.00000 0.01422 0.01431 0.60061 D5 1.75436 0.00040 0.00000 -0.03310 -0.03199 1.72237 D6 1.67178 0.00009 0.00000 -0.06416 -0.06539 1.60639 D7 -0.06760 -0.00030 0.00000 -0.02407 -0.02381 -0.09141 D8 -2.80402 -0.00028 0.00000 -0.02774 -0.02760 -2.83162 D9 -0.02375 0.00024 0.00000 -0.02699 -0.02698 -0.05072 D10 2.89151 -0.00042 0.00000 -0.04970 -0.04988 2.84163 D11 -2.91779 0.00048 0.00000 0.01611 0.01630 -2.90149 D12 -0.00253 -0.00018 0.00000 -0.00660 -0.00661 -0.00914 D13 1.05304 0.00092 0.00000 0.06863 0.06816 1.12119 D14 -0.87819 0.00003 0.00000 0.03866 0.03766 -0.84053 D15 -1.07029 0.00059 0.00000 0.06380 0.06412 -1.00617 D16 -3.00152 -0.00031 0.00000 0.03382 0.03363 -2.96790 D17 -0.50164 -0.00079 0.00000 0.04453 0.04442 -0.45722 D18 -2.67493 -0.00046 0.00000 0.04258 0.04264 -2.63228 D19 1.58844 -0.00048 0.00000 0.04423 0.04418 1.63261 D20 1.25277 -0.00065 0.00000 0.06504 0.06495 1.31771 D21 -0.92052 -0.00032 0.00000 0.06308 0.06317 -0.85735 D22 -2.94034 -0.00033 0.00000 0.06473 0.06470 -2.87564 D23 1.66377 -0.00032 0.00000 0.09120 0.09078 1.75455 D24 -0.50952 0.00001 0.00000 0.08924 0.08901 -0.42051 D25 -2.52934 0.00000 0.00000 0.09089 0.09054 -2.43880 D26 3.03539 -0.00074 0.00000 0.03641 0.03630 3.07169 D27 0.86210 -0.00041 0.00000 0.03445 0.03453 0.89662 D28 -1.15772 -0.00042 0.00000 0.03610 0.03606 -1.12167 D29 1.13601 -0.00097 0.00000 -0.02249 -0.02271 1.11330 D30 -1.77728 -0.00026 0.00000 -0.00045 -0.00056 -1.77784 D31 1.14859 -0.00036 0.00000 -0.05835 -0.05925 1.08934 D32 -1.76470 0.00036 0.00000 -0.03631 -0.03710 -1.80180 D33 2.97382 -0.00075 0.00000 -0.03323 -0.03324 2.94058 D34 0.06053 -0.00003 0.00000 -0.01119 -0.01109 0.04944 D35 -0.58670 -0.00042 0.00000 -0.02378 -0.02324 -0.60994 D36 2.78320 0.00030 0.00000 -0.00174 -0.00109 2.78211 D37 -0.91021 -0.00116 0.00000 0.06785 0.06804 -0.84217 D38 1.01539 -0.00122 0.00000 0.05856 0.05825 1.07363 D39 1.20138 -0.00060 0.00000 0.05300 0.05260 1.25398 D40 3.12697 -0.00066 0.00000 0.04370 0.04281 -3.11340 D41 2.77911 0.00027 0.00000 0.09197 0.09160 2.87071 D42 -1.48065 0.00012 0.00000 0.09434 0.09418 -1.38648 D43 0.59919 0.00098 0.00000 0.08919 0.08905 0.68825 D44 1.01351 0.00003 0.00000 0.07782 0.07734 1.09085 D45 3.03693 -0.00012 0.00000 0.08019 0.07992 3.11686 D46 -1.16640 0.00074 0.00000 0.07504 0.07480 -1.09161 D47 0.62877 -0.00002 0.00000 0.08697 0.08725 0.71602 D48 2.65219 -0.00017 0.00000 0.08933 0.08983 2.74202 D49 -1.55114 0.00069 0.00000 0.08419 0.08470 -1.46644 D50 -0.77004 0.00034 0.00000 0.09649 0.09658 -0.67347 D51 1.25338 0.00018 0.00000 0.09886 0.09916 1.35253 D52 -2.94996 0.00105 0.00000 0.09371 0.09403 -2.85593 D53 -0.07998 0.00005 0.00000 -0.07228 -0.07200 -0.15198 D54 1.76044 -0.00015 0.00000 -0.12144 -0.12139 1.63906 D55 -0.13942 0.00037 0.00000 -0.10917 -0.10851 -0.24793 D56 -1.81280 0.00008 0.00000 -0.03368 -0.03317 -1.84597 D57 -1.90019 0.00058 0.00000 0.02922 0.02947 -1.87071 D58 -0.05976 0.00037 0.00000 -0.01993 -0.01992 -0.07968 D59 -1.95963 0.00089 0.00000 -0.00766 -0.00704 -1.96667 D60 2.65018 0.00060 0.00000 0.06783 0.06829 2.71848 D61 -0.09091 -0.00041 0.00000 -0.11538 -0.11558 -0.20649 D62 1.74952 -0.00062 0.00000 -0.16453 -0.16497 1.58454 D63 -0.15035 -0.00010 0.00000 -0.15226 -0.15210 -0.30244 D64 -1.82372 -0.00039 0.00000 -0.07677 -0.07676 -1.90048 D65 1.70509 0.00018 0.00000 0.00091 0.00103 1.70612 D66 -2.73767 -0.00003 0.00000 -0.04825 -0.04836 -2.78602 D67 1.64565 0.00049 0.00000 -0.03598 -0.03548 1.61017 D68 -0.02772 0.00020 0.00000 0.03952 0.03985 0.01213 D69 1.84770 0.00074 0.00000 0.00201 0.00171 1.84941 D70 -1.28073 0.00064 0.00000 -0.00352 -0.00396 -1.28469 D71 -2.79020 -0.00059 0.00000 -0.05574 -0.05522 -2.84542 D72 0.36456 -0.00070 0.00000 -0.06127 -0.06089 0.30367 D73 -0.07561 -0.00028 0.00000 -0.02315 -0.02327 -0.09887 D74 3.07915 -0.00038 0.00000 -0.02868 -0.02893 3.05022 D75 2.24065 0.00031 0.00000 0.01428 0.01470 2.25535 D76 -0.88778 0.00020 0.00000 0.00875 0.00903 -0.87874 D77 -1.79327 -0.00078 0.00000 -0.03433 -0.03384 -1.82711 D78 1.35091 -0.00094 0.00000 -0.04104 -0.04081 1.31010 D79 0.12089 -0.00006 0.00000 -0.04222 -0.04250 0.07839 D80 -3.01812 -0.00022 0.00000 -0.04892 -0.04947 -3.06759 D81 2.86291 0.00016 0.00000 0.03811 0.03889 2.90180 D82 -0.27610 0.00000 0.00000 0.03141 0.03192 -0.24418 D83 -2.16542 -0.00043 0.00000 -0.02401 -0.02360 -2.18902 D84 0.97876 -0.00059 0.00000 -0.03072 -0.03057 0.94819 D85 -0.06713 0.00001 0.00000 -0.09246 -0.09273 -0.15986 D86 2.10143 -0.00016 0.00000 -0.09378 -0.09406 2.00737 D87 -2.13498 -0.00029 0.00000 -0.09682 -0.09693 -2.23191 D88 -2.24306 0.00027 0.00000 -0.10036 -0.10031 -2.34338 D89 -0.07450 0.00009 0.00000 -0.10168 -0.10164 -0.17615 D90 1.97228 -0.00004 0.00000 -0.10472 -0.10452 1.86776 D91 1.99380 0.00015 0.00000 -0.10032 -0.10055 1.89325 D92 -2.12083 -0.00003 0.00000 -0.10164 -0.10188 -2.22271 D93 -0.07404 -0.00016 0.00000 -0.10468 -0.10476 -0.17880 D94 0.15667 0.00012 0.00000 -0.00475 -0.00493 0.15174 D95 -2.99665 0.00021 0.00000 0.00011 0.00008 -2.99657 D96 -0.17277 -0.00001 0.00000 0.02815 0.02831 -0.14446 D97 2.96653 0.00013 0.00000 0.03411 0.03448 3.00101 Item Value Threshold Converged? Maximum Force 0.011533 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.221086 0.001800 NO RMS Displacement 0.050639 0.001200 NO Predicted change in Energy=-2.300933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996859 -0.822330 1.508635 2 6 0 1.409492 -1.447955 0.335495 3 6 0 1.331780 1.276293 0.392393 4 6 0 0.927257 0.571358 1.526725 5 1 0 0.493930 -1.390792 2.265928 6 1 0 0.363696 1.064218 2.293851 7 6 0 -0.272546 -0.841802 -0.951639 8 1 0 0.093569 -1.563242 -1.647062 9 6 0 -0.224006 0.517251 -1.061400 10 1 0 0.245212 1.084612 -1.825137 11 1 0 1.111718 2.322067 0.321719 12 1 0 1.296120 -2.510126 0.235401 13 6 0 2.484999 0.745137 -0.431567 14 1 0 2.519915 1.216984 -1.403879 15 1 0 3.394108 1.028958 0.088631 16 6 0 2.449292 -0.807791 -0.563747 17 1 0 2.289107 -1.106286 -1.591689 18 1 0 3.414383 -1.207337 -0.271024 19 6 0 -1.403337 -1.190929 -0.060061 20 6 0 -1.304265 1.093331 -0.236575 21 8 0 -1.899649 0.014431 0.425776 22 8 0 -1.673709 2.216169 -0.087087 23 8 0 -1.861813 -2.246790 0.246492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392096 0.000000 3 C 2.400498 2.725950 0.000000 4 C 1.395543 2.393576 1.395451 0.000000 5 H 1.072184 2.137310 3.365334 2.141081 0.000000 6 H 2.139282 3.352590 2.144227 1.071912 2.458621 7 C 2.768523 2.203040 2.977686 3.094970 3.352852 8 H 3.365013 2.382326 3.708841 3.914649 3.937198 9 C 3.144849 2.912330 2.260560 2.833148 3.902202 10 H 3.913495 3.526722 2.476855 3.458843 4.788142 11 H 3.362915 3.781788 1.071011 2.133318 4.236382 12 H 2.135261 1.072884 3.789840 3.361417 2.453458 13 C 2.904462 2.560225 1.513589 2.508320 3.975303 14 H 3.867977 3.370513 2.154478 3.397327 4.936861 15 H 3.345218 3.183510 2.099200 2.891862 4.359684 16 C 2.530719 1.516452 2.550773 2.930651 3.488608 17 H 3.370838 2.145809 3.244955 3.793894 4.264366 18 H 3.026523 2.108400 3.308440 3.547035 3.872832 19 C 2.890954 2.852110 3.711168 3.324938 3.008288 20 C 3.465644 3.761632 2.716213 2.891604 3.958143 21 O 3.203515 3.618996 3.469229 3.084421 3.330170 22 O 4.348648 4.807338 3.185315 3.474883 4.821360 23 O 3.434253 3.368604 4.757356 4.166517 3.218755 6 7 8 9 10 6 H 0.000000 7 C 3.817188 0.000000 8 H 4.744187 1.066831 0.000000 9 C 3.449968 1.364342 2.184560 0.000000 10 H 4.120743 2.177646 2.658164 1.060829 0.000000 11 H 2.455815 3.680719 4.473069 2.637145 2.625094 12 H 4.228779 2.579357 2.426188 3.627326 4.274619 13 C 3.468378 3.223803 3.539065 2.790579 2.659686 14 H 4.283203 3.498709 3.698101 2.852371 2.317166 15 H 3.748018 4.245734 4.541551 3.830818 3.685261 16 C 4.002499 2.749549 2.700687 3.024883 3.167059 17 H 4.849301 2.653617 2.243271 3.038555 3.005335 18 H 4.587510 3.767001 3.612196 4.103264 4.208556 19 C 3.707964 1.481718 2.213124 2.304643 3.318327 20 C 3.030841 2.306621 3.316744 1.476200 2.219118 21 O 3.116807 2.297361 3.280035 2.296150 3.288210 22 O 3.338694 3.473023 4.454294 2.436646 2.825508 23 O 4.484121 2.436242 2.806475 3.468849 4.453025 11 12 13 14 15 11 H 0.000000 12 H 4.836480 0.000000 13 C 2.222622 3.529167 0.000000 14 H 2.486346 4.251619 1.081318 0.000000 15 H 2.633584 4.116820 1.085190 1.739871 0.000000 16 C 3.516982 2.205988 1.558953 2.193291 2.166084 17 H 4.098899 2.508994 2.193632 2.342248 2.933218 18 H 4.255620 2.537866 2.168336 2.821483 2.265122 19 C 4.337326 3.019047 4.359533 4.795394 5.288240 20 C 2.767392 4.468744 3.810221 4.000281 4.710055 21 O 3.795305 4.077079 4.527042 4.932172 5.400629 22 O 2.817257 5.591221 4.424642 4.507637 5.207986 23 O 5.451788 3.168913 5.320354 5.824173 6.195171 16 17 18 19 20 16 C 0.000000 17 H 1.082323 0.000000 18 H 1.084769 1.737991 0.000000 19 C 3.904259 3.998398 4.822365 0.000000 20 C 4.220249 4.425717 5.249753 2.293211 0.000000 21 O 4.535250 4.782452 5.497016 1.391134 1.399006 22 O 5.135238 5.385763 6.135381 3.417916 1.191470 23 O 4.616581 4.680789 5.402456 1.191225 3.420617 21 22 23 21 O 0.000000 22 O 2.271944 0.000000 23 O 2.268632 4.479359 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 0.869458 -0.852810 1.401172 2 6 0 1.283789 -1.407463 0.193438 3 6 0 1.237105 1.308387 0.423187 4 6 0 0.815816 0.537641 1.507507 5 1 0 0.354229 -1.462206 2.117241 6 1 0 0.252139 0.987444 2.300565 7 6 0 -0.381256 -0.700516 -1.064033 8 1 0 -0.018194 -1.380608 -1.801454 9 6 0 -0.316191 0.662085 -1.086679 10 1 0 0.165368 1.271197 -1.809480 11 1 0 1.029678 2.359105 0.417747 12 1 0 1.158929 -2.459679 0.025121 13 6 0 2.390375 0.816902 -0.424964 14 1 0 2.438163 1.349182 -1.364987 15 1 0 3.298700 1.056124 0.118503 16 6 0 2.337750 -0.723934 -0.656022 17 1 0 2.181987 -0.954499 -1.701967 18 1 0 3.295900 -1.152850 -0.382699 19 6 0 -1.522780 -1.092038 -0.204312 20 6 0 -1.395996 1.197469 -0.234299 21 8 0 -2.008839 0.085853 0.353876 22 8 0 -1.753581 2.312881 -0.016152 23 8 0 -1.995745 -2.159677 0.031206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2312047 0.8891001 0.6714411 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.2637160945 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608235159 A.U. after 16 cycles Convg = 0.9049D-08 -V/T = 2.0021 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 0.002279397 -0.004140491 -0.017215706 2 6 -0.007219719 0.007296512 0.012930327 3 6 -0.007199883 -0.014101321 0.017319698 4 6 0.005831867 0.009316177 -0.018204686 5 1 0.001263284 -0.000235531 0.000482241 6 1 0.000406658 0.000410857 -0.000091352 7 6 0.002936977 -0.008687382 -0.001691521 8 1 -0.001652625 0.002092913 -0.001108560 9 6 0.002462701 0.006802370 0.005812836 10 1 -0.000708782 0.001462023 -0.003236248 11 1 -0.000259072 0.001698500 0.000060964 12 1 -0.000094081 -0.001072667 0.001973308 13 6 0.001520028 -0.000797631 0.001664154 14 1 -0.000560900 -0.000090631 -0.000135592 15 1 0.000397577 -0.000045075 -0.000274519 16 6 0.001336207 -0.000271779 -0.000191022 17 1 0.000634906 -0.000167335 0.000037313 18 1 0.000348983 0.000566248 0.000051802 19 6 0.001171962 0.000256838 0.001738813 20 6 -0.002596580 -0.001736284 -0.000592862 21 8 -0.000160868 0.000935495 -0.000426518 22 8 -0.000121209 0.001011302 0.000442776 23 8 -0.000016828 -0.000503109 0.000654356 ------------------------------------------------------------------- Cartesian Forces: Max 0.018204686 RMS 0.005143668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021389491 RMS 0.002208184 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04325 -0.00409 0.00271 0.00358 0.00770 Eigenvalues --- 0.00827 0.01059 0.01369 0.01485 0.01689 Eigenvalues --- 0.02000 0.02070 0.02191 0.02462 0.02689 Eigenvalues --- 0.03381 0.03481 0.03590 0.03858 0.03993 Eigenvalues --- 0.04262 0.04627 0.05471 0.06143 0.06508 Eigenvalues --- 0.06846 0.07325 0.07714 0.08092 0.08440 Eigenvalues --- 0.08786 0.11593 0.11879 0.11933 0.12209 Eigenvalues --- 0.14823 0.16285 0.18710 0.19562 0.21889 Eigenvalues --- 0.22341 0.23425 0.23533 0.23804 0.24794 Eigenvalues --- 0.25515 0.25774 0.27017 0.28634 0.29363 Eigenvalues --- 0.29690 0.30520 0.30583 0.30761 0.33046 Eigenvalues --- 0.34583 0.35370 0.35415 0.37358 0.44483 Eigenvalues --- 0.55789 0.85597 0.86932 Eigenvectors required to have negative eigenvalues: R9 R4 R19 R16 R10 1 -0.44377 -0.41899 -0.26747 -0.26457 -0.23062 R5 D66 D81 D8 D36 1 -0.21530 0.13647 -0.13169 0.12824 -0.12669 RFO step: Lambda0=6.219615130D-06 Lambda=-4.94744010D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.04676467 RMS(Int)= 0.00132248 Iteration 2 RMS(Cart)= 0.00166919 RMS(Int)= 0.00025902 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00025902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63068 -0.01658 0.00000 -0.04292 -0.04301 2.58767 R2 2.63719 0.00077 0.00000 -0.00187 -0.00200 2.63519 R3 2.02613 -0.00013 0.00000 0.00036 0.00036 2.02650 R4 4.16314 -0.00180 0.00000 -0.12723 -0.12726 4.03589 R5 4.50194 0.00001 0.00000 -0.09422 -0.09379 4.40815 R6 2.02746 0.00181 0.00000 0.00616 0.00615 2.03360 R7 2.86568 0.00079 0.00000 0.00953 0.00975 2.87543 R8 2.63702 -0.02139 0.00000 -0.07995 -0.07997 2.55705 R9 4.27184 -0.00167 0.00000 0.08592 0.08528 4.35712 R10 4.68058 0.00102 0.00000 0.15210 0.15225 4.83283 R11 2.02392 0.00256 0.00000 0.00367 0.00384 2.02776 R12 2.86027 0.00079 0.00000 0.01112 0.01127 2.87154 R13 2.02562 -0.00009 0.00000 -0.00003 -0.00003 2.02559 R14 2.01602 -0.00047 0.00000 -0.00523 -0.00562 2.01040 R15 2.57823 0.00441 0.00000 0.01807 0.01758 2.59581 R16 4.87428 -0.00102 0.00000 -0.08610 -0.08606 4.78822 R17 2.80004 0.00076 0.00000 0.00371 0.00361 2.80365 R18 2.00468 0.00235 0.00000 0.00872 0.00852 2.01320 R19 4.98348 -0.00092 0.00000 0.06675 0.06673 5.05021 R20 2.78961 0.00141 0.00000 0.00402 0.00405 2.79366 R21 2.04339 0.00006 0.00000 -0.00160 -0.00160 2.04179 R22 2.05071 0.00019 0.00000 0.00048 0.00048 2.05120 R23 2.94599 -0.00096 0.00000 0.00189 0.00241 2.94840 R24 2.04529 -0.00008 0.00000 -0.00111 -0.00111 2.04418 R25 2.04992 0.00012 0.00000 -0.00113 -0.00113 2.04879 R26 2.62886 0.00050 0.00000 -0.00559 -0.00554 2.62332 R27 2.25109 0.00062 0.00000 0.00031 0.00031 2.25139 R28 2.64374 -0.00051 0.00000 0.00217 0.00232 2.64606 R29 2.25155 0.00105 0.00000 0.00157 0.00157 2.25312 A1 2.06522 0.00248 0.00000 0.01658 0.01662 2.08184 A2 2.08976 -0.00125 0.00000 -0.00174 -0.00191 2.08785 A3 2.09086 -0.00094 0.00000 -0.01009 -0.01012 2.08074 A4 1.71368 -0.00168 0.00000 -0.00704 -0.00677 1.70690 A5 2.16436 -0.00145 0.00000 0.00146 0.00170 2.16607 A6 2.08544 0.00074 0.00000 -0.01041 -0.01065 2.07479 A7 2.10976 -0.00140 0.00000 -0.00112 -0.00163 2.10813 A8 1.63175 0.00247 0.00000 0.01847 0.01814 1.64988 A9 1.38583 0.00062 0.00000 0.00869 0.00857 1.39440 A10 1.47635 0.00166 0.00000 0.01581 0.01587 1.49222 A11 2.02090 0.00045 0.00000 0.00153 0.00193 2.02284 A12 1.72505 -0.00083 0.00000 -0.02721 -0.02701 1.69803 A13 2.16700 -0.00038 0.00000 -0.04024 -0.04000 2.12700 A14 2.07984 0.00066 0.00000 0.01264 0.01246 2.09229 A15 2.07842 -0.00086 0.00000 -0.00846 -0.00884 2.06958 A16 1.62727 0.00188 0.00000 0.01471 0.01418 1.64145 A17 1.49708 -0.00057 0.00000 -0.00088 -0.00087 1.49621 A18 1.38951 0.00154 0.00000 0.02239 0.02218 1.41169 A19 2.05249 -0.00004 0.00000 0.00415 0.00451 2.05700 A20 2.07088 0.00226 0.00000 0.00159 0.00172 2.07260 A21 2.08827 -0.00060 0.00000 -0.00544 -0.00559 2.08268 A22 2.09657 -0.00151 0.00000 0.00678 0.00675 2.10332 A23 1.86912 -0.00113 0.00000 0.01750 0.01731 1.88643 A24 1.73787 0.00005 0.00000 -0.01704 -0.01690 1.72097 A25 2.22556 -0.00043 0.00000 -0.01712 -0.01722 2.20834 A26 1.21737 0.00133 0.00000 0.00625 0.00641 1.22378 A27 2.08840 0.00122 0.00000 0.00888 0.00871 2.09711 A28 2.29119 -0.00051 0.00000 0.02530 0.02518 2.31637 A29 1.88627 -0.00069 0.00000 0.00218 0.00236 1.88863 A30 1.60561 -0.00049 0.00000 -0.01505 -0.01490 1.59072 A31 1.88307 -0.00130 0.00000 -0.02744 -0.02789 1.85517 A32 1.58406 0.00091 0.00000 -0.00918 -0.00957 1.57449 A33 2.22234 0.00020 0.00000 0.00185 0.00197 2.22430 A34 2.28837 -0.00069 0.00000 -0.03282 -0.03313 2.25524 A35 1.89415 -0.00072 0.00000 -0.00810 -0.00811 1.88604 A36 1.35670 0.00057 0.00000 0.03838 0.03861 1.39531 A37 2.11441 0.00038 0.00000 0.00408 0.00396 2.11837 A38 1.38017 0.00061 0.00000 -0.00510 -0.00534 1.37483 A39 1.94010 -0.00004 0.00000 0.00673 0.00713 1.94724 A40 1.86038 0.00019 0.00000 -0.01203 -0.01190 1.84848 A41 1.95873 -0.00017 0.00000 0.00051 -0.00048 1.95824 A42 1.86488 0.00003 0.00000 0.00357 0.00345 1.86832 A43 1.93818 0.00049 0.00000 0.00409 0.00434 1.94252 A44 1.89691 -0.00052 0.00000 -0.00368 -0.00343 1.89348 A45 1.96702 -0.00212 0.00000 -0.01694 -0.01778 1.94924 A46 1.92335 0.00058 0.00000 0.00056 0.00069 1.92404 A47 1.86976 0.00116 0.00000 0.01478 0.01513 1.88488 A48 1.93761 0.00133 0.00000 0.00477 0.00504 1.94265 A49 1.90037 -0.00041 0.00000 0.00013 0.00043 1.90080 A50 1.86124 -0.00047 0.00000 -0.00215 -0.00233 1.85891 A51 1.85278 0.00034 0.00000 0.00035 0.00009 1.85287 A52 2.28819 0.00001 0.00000 -0.00186 -0.00173 2.28646 A53 2.14220 -0.00034 0.00000 0.00151 0.00163 2.14383 A54 1.84940 0.00028 0.00000 0.00347 0.00336 1.85276 A55 2.29799 -0.00008 0.00000 0.00108 0.00106 2.29905 A56 2.13579 -0.00020 0.00000 -0.00461 -0.00463 2.13116 A57 1.92946 0.00089 0.00000 0.00490 0.00486 1.93432 D1 -1.12858 -0.00157 0.00000 -0.02238 -0.02243 -1.15101 D2 -1.24456 -0.00004 0.00000 -0.02830 -0.02864 -1.27320 D3 -2.94236 -0.00050 0.00000 -0.03336 -0.03348 -2.97584 D4 0.60061 -0.00002 0.00000 -0.00510 -0.00551 0.59510 D5 1.72237 -0.00061 0.00000 -0.00606 -0.00599 1.71638 D6 1.60639 0.00092 0.00000 -0.01198 -0.01220 1.59419 D7 -0.09141 0.00046 0.00000 -0.01704 -0.01703 -0.10844 D8 -2.83162 0.00094 0.00000 0.01123 0.01093 -2.82069 D9 -0.05072 0.00020 0.00000 -0.02306 -0.02335 -0.07407 D10 2.84163 0.00063 0.00000 -0.00904 -0.00925 2.83238 D11 -2.90149 -0.00070 0.00000 -0.04083 -0.04110 -2.94260 D12 -0.00914 -0.00027 0.00000 -0.02681 -0.02701 -0.03614 D13 1.12119 -0.00233 0.00000 0.01820 0.01827 1.13946 D14 -0.84053 -0.00124 0.00000 0.01726 0.01735 -0.82319 D15 -1.00617 -0.00114 0.00000 0.01665 0.01730 -0.98887 D16 -2.96790 -0.00005 0.00000 0.01570 0.01638 -2.95152 D17 -0.45722 0.00120 0.00000 0.06529 0.06524 -0.39198 D18 -2.63228 0.00059 0.00000 0.07107 0.07108 -2.56120 D19 1.63261 0.00020 0.00000 0.06511 0.06498 1.69759 D20 1.31771 0.00050 0.00000 0.06828 0.06824 1.38595 D21 -0.85735 -0.00011 0.00000 0.07407 0.07408 -0.78327 D22 -2.87564 -0.00050 0.00000 0.06811 0.06799 -2.80766 D23 1.75455 0.00011 0.00000 0.07737 0.07758 1.83213 D24 -0.42051 -0.00050 0.00000 0.08316 0.08342 -0.33709 D25 -2.43880 -0.00089 0.00000 0.07720 0.07733 -2.36148 D26 3.07169 0.00158 0.00000 0.09515 0.09514 -3.11636 D27 0.89662 0.00097 0.00000 0.10094 0.10098 0.99760 D28 -1.12167 0.00058 0.00000 0.09498 0.09488 -1.02678 D29 1.11330 0.00110 0.00000 -0.00106 -0.00118 1.11212 D30 -1.77784 0.00053 0.00000 -0.01336 -0.01363 -1.79146 D31 1.08934 0.00081 0.00000 -0.00204 -0.00199 1.08736 D32 -1.80180 0.00024 0.00000 -0.01434 -0.01444 -1.81623 D33 2.94058 0.00028 0.00000 -0.02357 -0.02356 2.91702 D34 0.04944 -0.00030 0.00000 -0.03588 -0.03601 0.01343 D35 -0.60994 -0.00039 0.00000 -0.00025 -0.00004 -0.60998 D36 2.78211 -0.00097 0.00000 -0.01255 -0.01249 2.76962 D37 -0.84217 0.00078 0.00000 0.01541 0.01487 -0.82730 D38 1.07363 0.00017 0.00000 0.00007 -0.00007 1.07356 D39 1.25398 0.00016 0.00000 0.00564 0.00449 1.25847 D40 -3.11340 -0.00045 0.00000 -0.00970 -0.01045 -3.12385 D41 2.87071 -0.00004 0.00000 0.06441 0.06440 2.93511 D42 -1.38648 0.00008 0.00000 0.06523 0.06531 -1.32117 D43 0.68825 -0.00053 0.00000 0.05344 0.05346 0.74171 D44 1.09085 -0.00002 0.00000 0.08886 0.08900 1.17986 D45 3.11686 0.00010 0.00000 0.08968 0.08991 -3.07642 D46 -1.09161 -0.00051 0.00000 0.07789 0.07807 -1.01354 D47 0.71602 -0.00031 0.00000 0.09987 0.09969 0.81570 D48 2.74202 -0.00019 0.00000 0.10069 0.10059 2.84262 D49 -1.46644 -0.00081 0.00000 0.08890 0.08875 -1.37769 D50 -0.67347 -0.00054 0.00000 0.08941 0.08938 -0.58409 D51 1.35253 -0.00041 0.00000 0.09023 0.09029 1.44283 D52 -2.85593 -0.00103 0.00000 0.07844 0.07844 -2.77748 D53 -0.15198 0.00008 0.00000 -0.02765 -0.02785 -0.17983 D54 1.63906 0.00022 0.00000 0.00232 0.00219 1.64124 D55 -0.24793 -0.00023 0.00000 -0.03001 -0.02966 -0.27760 D56 -1.84597 -0.00018 0.00000 -0.00406 -0.00420 -1.85017 D57 -1.87071 -0.00010 0.00000 -0.05022 -0.05015 -1.92087 D58 -0.07968 0.00004 0.00000 -0.02025 -0.02012 -0.09979 D59 -1.96667 -0.00041 0.00000 -0.05257 -0.05197 -2.01863 D60 2.71848 -0.00036 0.00000 -0.02663 -0.02650 2.69198 D61 -0.20649 0.00115 0.00000 -0.03508 -0.03547 -0.24196 D62 1.58454 0.00129 0.00000 -0.00511 -0.00543 1.57911 D63 -0.30244 0.00084 0.00000 -0.03743 -0.03728 -0.33973 D64 -1.90048 0.00089 0.00000 -0.01149 -0.01182 -1.91230 D65 1.70612 -0.00065 0.00000 -0.03847 -0.03853 1.66759 D66 -2.78602 -0.00050 0.00000 -0.00850 -0.00850 -2.79452 D67 1.61017 -0.00096 0.00000 -0.04083 -0.04035 1.56982 D68 0.01213 -0.00091 0.00000 -0.01489 -0.01488 -0.00275 D69 1.84941 -0.00037 0.00000 0.03414 0.03407 1.88347 D70 -1.28469 -0.00066 0.00000 0.03422 0.03409 -1.25060 D71 -2.84542 0.00101 0.00000 0.03951 0.03967 -2.80575 D72 0.30367 0.00072 0.00000 0.03960 0.03969 0.34336 D73 -0.09887 0.00107 0.00000 0.02139 0.02145 -0.07743 D74 3.05022 0.00078 0.00000 0.02147 0.02147 3.07169 D75 2.25535 -0.00001 0.00000 0.04300 0.04305 2.29841 D76 -0.87874 -0.00030 0.00000 0.04308 0.04308 -0.83566 D77 -1.82711 0.00160 0.00000 0.03639 0.03673 -1.79038 D78 1.31010 0.00084 0.00000 0.01811 0.01834 1.32844 D79 0.07839 0.00045 0.00000 0.00288 0.00286 0.08125 D80 -3.06759 -0.00031 0.00000 -0.01541 -0.01553 -3.08312 D81 2.90180 0.00005 0.00000 -0.00335 -0.00332 2.89847 D82 -0.24418 -0.00071 0.00000 -0.02163 -0.02171 -0.26589 D83 -2.18902 0.00103 0.00000 0.03914 0.03930 -2.14972 D84 0.94819 0.00027 0.00000 0.02085 0.02091 0.96910 D85 -0.15986 0.00025 0.00000 -0.07394 -0.07369 -0.23355 D86 2.00737 0.00044 0.00000 -0.08222 -0.08217 1.92520 D87 -2.23191 0.00040 0.00000 -0.08199 -0.08181 -2.31372 D88 -2.34338 0.00005 0.00000 -0.08635 -0.08614 -2.42952 D89 -0.17615 0.00024 0.00000 -0.09463 -0.09462 -0.27077 D90 1.86776 0.00019 0.00000 -0.09440 -0.09426 1.77350 D91 1.89325 0.00005 0.00000 -0.09083 -0.09076 1.80248 D92 -2.22271 0.00024 0.00000 -0.09911 -0.09924 -2.32195 D93 -0.17880 0.00020 0.00000 -0.09888 -0.09889 -0.27769 D94 0.15174 -0.00064 0.00000 -0.01951 -0.01960 0.13214 D95 -2.99657 -0.00038 0.00000 -0.01960 -0.01964 -3.01621 D96 -0.14446 0.00014 0.00000 0.01038 0.01044 -0.13402 D97 3.00101 0.00081 0.00000 0.02653 0.02663 3.02764 Item Value Threshold Converged? Maximum Force 0.021389 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.232332 0.001800 NO RMS Displacement 0.046795 0.001200 NO Predicted change in Energy=-3.039841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975372 -0.807691 1.453043 2 6 0 1.381390 -1.430776 0.303263 3 6 0 1.339530 1.283280 0.410914 4 6 0 0.912951 0.584943 1.488564 5 1 0 0.475741 -1.373667 2.214641 6 1 0 0.339566 1.065391 2.256262 7 6 0 -0.265497 -0.861812 -0.931749 8 1 0 0.083618 -1.585606 -1.628908 9 6 0 -0.232489 0.502924 -1.084412 10 1 0 0.217965 1.055391 -1.876131 11 1 0 1.113790 2.329029 0.328000 12 1 0 1.281246 -2.499609 0.228184 13 6 0 2.518648 0.746279 -0.383034 14 1 0 2.634934 1.266874 -1.322649 15 1 0 3.400740 0.962024 0.211575 16 6 0 2.431493 -0.796740 -0.597065 17 1 0 2.232617 -1.039331 -1.632316 18 1 0 3.391184 -1.239664 -0.355737 19 6 0 -1.369035 -1.197419 0.001374 20 6 0 -1.313339 1.082735 -0.259137 21 8 0 -1.883005 0.013941 0.443579 22 8 0 -1.691986 2.204958 -0.121955 23 8 0 -1.793322 -2.250024 0.363872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369336 0.000000 3 C 2.364488 2.716513 0.000000 4 C 1.394485 2.384848 1.353135 0.000000 5 H 1.072377 2.115852 3.325497 2.134126 0.000000 6 H 2.134911 3.336234 2.110145 1.071896 2.443211 7 C 2.688850 2.135699 2.996711 3.056102 3.272796 8 H 3.301332 2.332695 3.737472 3.888150 3.869307 9 C 3.100857 2.875664 2.305688 2.817617 3.860949 10 H 3.889490 3.504902 2.557423 3.467780 4.764575 11 H 3.335250 3.769397 1.073044 2.104538 4.204340 12 H 2.111025 1.076137 3.787749 3.352412 2.421280 13 C 2.857919 2.550280 1.519554 2.471270 3.926265 14 H 3.842191 3.390026 2.164159 3.366478 4.913959 15 H 3.248930 3.132359 2.095598 2.821699 4.245391 16 C 2.514627 1.521613 2.556342 2.926579 3.473255 17 H 3.339725 2.150414 3.219770 3.757616 4.242342 18 H 3.048677 2.123694 3.341001 3.587795 3.889037 19 C 2.784865 2.776766 3.695661 3.255151 2.886661 20 C 3.426874 3.727680 2.743519 2.873782 3.918455 21 O 3.140766 3.572558 3.463671 3.038981 3.259723 22 O 4.321049 4.779645 3.213024 3.464667 4.792209 23 O 3.306401 3.279274 4.722416 4.077485 3.056467 6 7 8 9 10 6 H 0.000000 7 C 3.774073 0.000000 8 H 4.710397 1.063855 0.000000 9 C 3.435654 1.373645 2.181366 0.000000 10 H 4.134194 2.191178 2.655943 1.065339 0.000000 11 H 2.431954 3.697414 4.496121 2.672458 2.698675 12 H 4.208217 2.533818 2.391339 3.609641 4.265763 13 C 3.437458 3.261672 3.594337 2.849545 2.760077 14 H 4.256515 3.618924 3.839225 2.976994 2.488534 15 H 3.682692 4.251454 4.569584 3.884676 3.807530 16 C 3.998145 2.718456 2.683193 3.003903 3.156913 17 H 4.809838 2.600554 2.217347 2.958969 2.916527 18 H 4.631219 3.721004 3.560987 4.086390 4.200975 19 C 3.622726 1.483626 2.217816 2.315563 3.334478 20 C 3.009922 2.309036 3.308746 1.478342 2.227175 21 O 3.054699 2.296694 3.274348 2.301752 3.298446 22 O 3.328923 3.477890 4.448825 2.439953 2.836644 23 O 4.372909 2.437214 2.817006 3.480294 4.470868 11 12 13 14 15 11 H 0.000000 12 H 4.832572 0.000000 13 C 2.232553 3.527115 0.000000 14 H 2.483283 4.292313 1.080471 0.000000 15 H 2.666908 4.058995 1.085446 1.741619 0.000000 16 C 3.516036 2.214468 1.560227 2.196899 2.164853 17 H 4.054684 2.549310 2.197935 2.361427 2.961396 18 H 4.288308 2.525918 2.169339 2.790980 2.273623 19 C 4.325151 2.961610 4.363462 4.884418 5.240051 20 C 2.790866 4.450005 3.848724 4.093144 4.739059 21 O 3.788637 4.046827 4.538078 5.010107 5.373141 22 O 2.844333 5.576348 4.463781 4.587363 5.252807 23 O 5.424049 3.087665 5.303657 5.901049 6.108906 16 17 18 19 20 16 C 0.000000 17 H 1.081733 0.000000 18 H 1.084171 1.735529 0.000000 19 C 3.868163 3.958009 4.773782 0.000000 20 C 4.203616 4.354606 5.247419 2.295663 0.000000 21 O 4.511655 4.728326 5.479735 1.388201 1.400232 22 O 5.122401 5.311225 6.144809 3.419893 1.192299 23 O 4.569956 4.653894 5.330831 1.191387 3.424296 21 22 23 21 O 0.000000 22 O 2.270875 0.000000 23 O 2.267142 4.482539 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 0.825589 -0.857995 1.338449 2 6 0 1.248505 -1.391229 0.150222 3 6 0 1.236000 1.305498 0.477252 4 6 0 0.778659 0.527890 1.485785 5 1 0 0.303431 -1.477109 2.041329 6 1 0 0.194829 0.952155 2.278314 7 6 0 -0.365201 -0.702181 -1.067306 8 1 0 -0.009900 -1.371697 -1.813830 9 6 0 -0.313082 0.669876 -1.107844 10 1 0 0.160392 1.278623 -1.842826 11 1 0 1.024258 2.357441 0.475090 12 1 0 1.137525 -2.449036 -0.013480 13 6 0 2.425282 0.818926 -0.333859 14 1 0 2.567436 1.412344 -1.225524 15 1 0 3.297077 0.974014 0.293926 16 6 0 2.324697 -0.700379 -0.674305 17 1 0 2.144910 -0.855624 -1.729636 18 1 0 3.273854 -1.174147 -0.450538 19 6 0 -1.492028 -1.097554 -0.186915 20 6 0 -1.404287 1.195265 -0.260063 21 8 0 -2.001073 0.080735 0.341866 22 8 0 -1.772647 2.307629 -0.039758 23 8 0 -1.936106 -2.170322 0.080227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2411178 0.9017931 0.6768748 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.7023561039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608178775 A.U. after 14 cycles Convg = 0.4526D-08 -V/T = 2.0018 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 -0.000632353 0.000290206 0.007726088 2 6 0.005014385 -0.004650557 -0.002118548 3 6 0.005135228 0.006100104 -0.014409745 4 6 -0.006124247 -0.005679709 0.011955240 5 1 0.000492413 -0.000395309 0.000129700 6 1 -0.000525186 -0.000279393 0.000120523 7 6 0.001778138 0.003139860 -0.004329878 8 1 -0.001734794 -0.000861760 -0.002285002 9 6 -0.002369521 -0.001295403 0.004684075 10 1 -0.000698252 -0.000311647 0.000366966 11 1 0.001255147 0.000394910 0.000103622 12 1 -0.000321563 0.001219512 0.000406887 13 6 -0.000390918 -0.001426135 0.000482539 14 1 -0.001303234 -0.000303970 -0.000883321 15 1 0.000441240 0.000203701 -0.000779378 16 6 0.000061180 0.001904144 0.000303310 17 1 0.000520207 0.000422546 -0.000635060 18 1 -0.000074585 0.000237171 0.001268454 19 6 -0.002261096 0.001093533 -0.001792609 20 6 0.001985084 0.000543473 -0.000020635 21 8 0.000083555 0.000388633 0.000012023 22 8 -0.000629714 -0.000358253 -0.000731641 23 8 0.000298886 -0.000375656 0.000426393 ------------------------------------------------------------------- Cartesian Forces: Max 0.014409745 RMS 0.003180094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014782079 RMS 0.001383470 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04332 -0.00281 0.00329 0.00396 0.00783 Eigenvalues --- 0.00815 0.01079 0.01369 0.01481 0.01701 Eigenvalues --- 0.02000 0.02073 0.02210 0.02461 0.02696 Eigenvalues --- 0.03401 0.03484 0.03640 0.03862 0.03994 Eigenvalues --- 0.04262 0.04660 0.05484 0.06180 0.06569 Eigenvalues --- 0.06875 0.07340 0.07717 0.08090 0.08440 Eigenvalues --- 0.08794 0.11618 0.11888 0.12019 0.12293 Eigenvalues --- 0.14843 0.16284 0.18708 0.19593 0.21941 Eigenvalues --- 0.22394 0.23460 0.23554 0.23916 0.24736 Eigenvalues --- 0.25463 0.26131 0.27039 0.28582 0.29363 Eigenvalues --- 0.29694 0.30513 0.30612 0.30793 0.33311 Eigenvalues --- 0.35200 0.35395 0.36346 0.37371 0.44613 Eigenvalues --- 0.55702 0.85600 0.86930 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43810 -0.42402 -0.26722 -0.26364 -0.22418 R5 D66 D81 D8 D36 1 -0.21814 0.13666 -0.13228 0.12892 -0.12695 RFO step: Lambda0=8.998888230D-06 Lambda=-3.09601402D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05888102 RMS(Int)= 0.00217224 Iteration 2 RMS(Cart)= 0.00272676 RMS(Int)= 0.00060874 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00060873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58767 0.00684 0.00000 0.00135 0.00131 2.58898 R2 2.63519 0.00035 0.00000 0.00230 0.00214 2.63733 R3 2.02650 0.00007 0.00000 -0.00017 -0.00017 2.02633 R4 4.03589 0.00244 0.00000 0.11094 0.10979 4.14567 R5 4.40815 0.00227 0.00000 0.12973 0.13039 4.53854 R6 2.03360 -0.00199 0.00000 -0.00277 -0.00237 2.03123 R7 2.87543 0.00087 0.00000 -0.00438 -0.00389 2.87154 R8 2.55705 0.01478 0.00000 0.01492 0.01481 2.57186 R9 4.35712 -0.00002 0.00000 -0.08841 -0.08950 4.26762 R10 4.83283 -0.00070 0.00000 -0.11849 -0.11805 4.71478 R11 2.02776 -0.00006 0.00000 -0.00028 0.00027 2.02803 R12 2.87154 -0.00073 0.00000 -0.00261 -0.00226 2.86928 R13 2.02559 0.00024 0.00000 0.00026 0.00026 2.02585 R14 2.01040 0.00038 0.00000 0.00210 0.00184 2.01224 R15 2.59581 -0.00151 0.00000 -0.00217 -0.00321 2.59261 R16 4.78822 0.00161 0.00000 0.09071 0.09083 4.87906 R17 2.80365 0.00043 0.00000 -0.00364 -0.00372 2.79993 R18 2.01320 -0.00063 0.00000 -0.00087 -0.00120 2.01200 R19 5.05021 0.00023 0.00000 -0.07226 -0.07213 4.97809 R20 2.79366 -0.00138 0.00000 0.00226 0.00227 2.79594 R21 2.04179 0.00048 0.00000 0.00118 0.00118 2.04298 R22 2.05120 -0.00003 0.00000 -0.00047 -0.00047 2.05073 R23 2.94840 -0.00163 0.00000 -0.00234 -0.00124 2.94716 R24 2.04418 0.00042 0.00000 -0.00009 -0.00009 2.04408 R25 2.04879 0.00012 0.00000 0.00092 0.00092 2.04971 R26 2.62332 0.00029 0.00000 0.00573 0.00578 2.62910 R27 2.25139 0.00036 0.00000 0.00015 0.00015 2.25155 R28 2.64606 -0.00022 0.00000 -0.00647 -0.00636 2.63970 R29 2.25312 -0.00022 0.00000 -0.00056 -0.00056 2.25256 A1 2.08184 -0.00130 0.00000 -0.00431 -0.00449 2.07735 A2 2.08785 0.00033 0.00000 0.00392 0.00397 2.09181 A3 2.08074 0.00089 0.00000 0.00254 0.00262 2.08336 A4 1.70690 0.00120 0.00000 -0.00747 -0.00701 1.69990 A5 2.16607 0.00074 0.00000 -0.01452 -0.01483 2.15124 A6 2.07479 -0.00106 0.00000 0.00680 0.00647 2.08126 A7 2.10813 0.00099 0.00000 -0.00233 -0.00335 2.10478 A8 1.64988 -0.00174 0.00000 -0.00346 -0.00457 1.64531 A9 1.39440 -0.00017 0.00000 0.02132 0.02131 1.41571 A10 1.49222 -0.00085 0.00000 -0.01955 -0.01926 1.47296 A11 2.02284 0.00017 0.00000 0.00210 0.00338 2.02622 A12 1.69803 0.00039 0.00000 0.01047 0.01099 1.70902 A13 2.12700 0.00032 0.00000 0.02294 0.02290 2.14991 A14 2.09229 -0.00022 0.00000 -0.00772 -0.00806 2.08423 A15 2.06958 0.00018 0.00000 0.01779 0.01669 2.08627 A16 1.64145 -0.00054 0.00000 -0.00233 -0.00365 1.63779 A17 1.49621 0.00019 0.00000 -0.01807 -0.01804 1.47817 A18 1.41169 -0.00048 0.00000 0.00366 0.00344 1.41512 A19 2.05700 0.00003 0.00000 -0.01509 -0.01362 2.04338 A20 2.07260 -0.00193 0.00000 0.00276 0.00252 2.07512 A21 2.08268 0.00064 0.00000 0.00076 0.00083 2.08351 A22 2.10332 0.00128 0.00000 -0.00508 -0.00495 2.09837 A23 1.88643 0.00056 0.00000 -0.00576 -0.00697 1.87946 A24 1.72097 0.00011 0.00000 -0.02923 -0.02929 1.69168 A25 2.20834 0.00073 0.00000 0.00476 0.00462 2.21296 A26 1.22378 -0.00017 0.00000 0.03724 0.03766 1.26144 A27 2.09711 -0.00049 0.00000 0.00343 0.00311 2.10022 A28 2.31637 -0.00012 0.00000 -0.01118 -0.01321 2.30315 A29 1.88863 -0.00053 0.00000 -0.00121 -0.00082 1.88781 A30 1.59072 0.00077 0.00000 -0.04160 -0.04145 1.54927 A31 1.85517 0.00066 0.00000 0.01764 0.01655 1.87172 A32 1.57449 0.00009 0.00000 0.02972 0.02962 1.60411 A33 2.22430 -0.00076 0.00000 -0.00370 -0.00371 2.22059 A34 2.25524 0.00069 0.00000 0.02842 0.02692 2.28216 A35 1.88604 0.00106 0.00000 0.00086 0.00091 1.88695 A36 1.39531 -0.00019 0.00000 -0.03908 -0.03862 1.35669 A37 2.11837 -0.00048 0.00000 -0.00484 -0.00509 2.11328 A38 1.37483 -0.00006 0.00000 0.04039 0.04041 1.41523 A39 1.94724 -0.00045 0.00000 -0.00935 -0.00861 1.93863 A40 1.84848 0.00039 0.00000 0.00839 0.00898 1.85746 A41 1.95824 0.00031 0.00000 0.00548 0.00318 1.96142 A42 1.86832 0.00018 0.00000 -0.00257 -0.00292 1.86541 A43 1.94252 -0.00022 0.00000 -0.00452 -0.00380 1.93873 A44 1.89348 -0.00017 0.00000 0.00325 0.00384 1.89731 A45 1.94924 0.00160 0.00000 0.01219 0.01013 1.95937 A46 1.92404 0.00012 0.00000 0.00227 0.00291 1.92694 A47 1.88488 -0.00088 0.00000 -0.01263 -0.01204 1.87284 A48 1.94265 -0.00143 0.00000 -0.00236 -0.00183 1.94082 A49 1.90080 0.00005 0.00000 -0.00271 -0.00198 1.89882 A50 1.85891 0.00050 0.00000 0.00229 0.00194 1.86085 A51 1.85287 -0.00013 0.00000 0.00077 0.00048 1.85335 A52 2.28646 -0.00009 0.00000 0.00290 0.00305 2.28950 A53 2.14383 0.00022 0.00000 -0.00366 -0.00352 2.14031 A54 1.85276 -0.00015 0.00000 -0.00006 -0.00022 1.85254 A55 2.29905 0.00016 0.00000 -0.00359 -0.00351 2.29554 A56 2.13116 0.00000 0.00000 0.00377 0.00383 2.13499 A57 1.93432 -0.00030 0.00000 -0.00195 -0.00195 1.93237 D1 -1.15101 0.00124 0.00000 0.00830 0.00916 -1.14185 D2 -1.27320 -0.00008 0.00000 0.04172 0.04127 -1.23194 D3 -2.97584 0.00048 0.00000 0.01676 0.01695 -2.95888 D4 0.59510 0.00018 0.00000 -0.00108 -0.00144 0.59366 D5 1.71638 0.00104 0.00000 0.01749 0.01826 1.73464 D6 1.59419 -0.00028 0.00000 0.05090 0.05037 1.64456 D7 -0.10844 0.00027 0.00000 0.02594 0.02605 -0.08239 D8 -2.82069 -0.00003 0.00000 0.00810 0.00766 -2.81303 D9 -0.07407 -0.00025 0.00000 0.03950 0.03940 -0.03468 D10 2.83238 -0.00013 0.00000 0.03146 0.03131 2.86369 D11 -2.94260 0.00004 0.00000 0.03014 0.03012 -2.91248 D12 -0.03614 0.00016 0.00000 0.02209 0.02203 -0.01411 D13 1.13946 0.00154 0.00000 -0.06345 -0.06286 1.07661 D14 -0.82319 0.00191 0.00000 -0.04825 -0.04821 -0.87140 D15 -0.98887 0.00068 0.00000 -0.05900 -0.05728 -1.04615 D16 -2.95152 0.00104 0.00000 -0.04380 -0.04264 -2.99416 D17 -0.39198 -0.00109 0.00000 -0.08435 -0.08437 -0.47635 D18 -2.56120 -0.00048 0.00000 -0.09171 -0.09151 -2.65271 D19 1.69759 -0.00064 0.00000 -0.08849 -0.08855 1.60905 D20 1.38595 -0.00056 0.00000 -0.09582 -0.09614 1.28981 D21 -0.78327 0.00006 0.00000 -0.10318 -0.10328 -0.88655 D22 -2.80766 -0.00011 0.00000 -0.09997 -0.10032 -2.90798 D23 1.83213 -0.00043 0.00000 -0.11635 -0.11637 1.71576 D24 -0.33709 0.00019 0.00000 -0.12371 -0.12350 -0.46060 D25 -2.36148 0.00003 0.00000 -0.12049 -0.12055 -2.48202 D26 -3.11636 -0.00109 0.00000 -0.10283 -0.10300 3.06383 D27 0.99760 -0.00048 0.00000 -0.11019 -0.11014 0.88747 D28 -1.02678 -0.00064 0.00000 -0.10697 -0.10718 -1.13396 D29 1.11212 0.00006 0.00000 0.01198 0.01113 1.12325 D30 -1.79146 0.00004 0.00000 0.01929 0.01847 -1.77299 D31 1.08736 0.00011 0.00000 0.03660 0.03697 1.12432 D32 -1.81623 0.00009 0.00000 0.04391 0.04431 -1.77192 D33 2.91702 0.00044 0.00000 0.02256 0.02237 2.93939 D34 0.01343 0.00042 0.00000 0.02987 0.02971 0.04315 D35 -0.60998 0.00043 0.00000 0.00492 0.00528 -0.60470 D36 2.76962 0.00040 0.00000 0.01224 0.01263 2.78225 D37 -0.82730 -0.00083 0.00000 -0.05971 -0.06028 -0.88758 D38 1.07356 0.00038 0.00000 -0.04775 -0.04761 1.02595 D39 1.25847 -0.00069 0.00000 -0.04040 -0.04223 1.21624 D40 -3.12385 0.00052 0.00000 -0.02844 -0.02956 3.12978 D41 2.93511 -0.00032 0.00000 -0.10043 -0.10061 2.83450 D42 -1.32117 -0.00011 0.00000 -0.10340 -0.10332 -1.42449 D43 0.74171 0.00008 0.00000 -0.09133 -0.09130 0.65041 D44 1.17986 -0.00049 0.00000 -0.11426 -0.11418 1.06568 D45 -3.07642 -0.00029 0.00000 -0.11723 -0.11689 3.08987 D46 -1.01354 -0.00009 0.00000 -0.10516 -0.10487 -1.11841 D47 0.81570 -0.00045 0.00000 -0.13131 -0.13173 0.68398 D48 2.84262 -0.00024 0.00000 -0.13429 -0.13444 2.70817 D49 -1.37769 -0.00005 0.00000 -0.12222 -0.12242 -1.50012 D50 -0.58409 -0.00039 0.00000 -0.11627 -0.11628 -0.70036 D51 1.44283 -0.00018 0.00000 -0.11924 -0.11899 1.32384 D52 -2.77748 0.00001 0.00000 -0.10717 -0.10697 -2.88445 D53 -0.17983 0.00069 0.00000 0.07179 0.07183 -0.10800 D54 1.64124 0.00059 0.00000 0.05705 0.05713 1.69838 D55 -0.27760 0.00102 0.00000 0.09628 0.09772 -0.17988 D56 -1.85017 0.00001 0.00000 0.03248 0.03270 -1.81746 D57 -1.92087 -0.00005 0.00000 0.05253 0.05253 -1.86834 D58 -0.09979 -0.00015 0.00000 0.03779 0.03783 -0.06196 D59 -2.01863 0.00028 0.00000 0.07702 0.07842 -1.94021 D60 2.69198 -0.00073 0.00000 0.01322 0.01341 2.70539 D61 -0.24196 0.00031 0.00000 0.10755 0.10636 -0.13560 D62 1.57911 0.00021 0.00000 0.09280 0.09167 1.67078 D63 -0.33973 0.00064 0.00000 0.13203 0.13225 -0.20747 D64 -1.91230 -0.00037 0.00000 0.06823 0.06724 -1.84506 D65 1.66759 0.00083 0.00000 0.03549 0.03532 1.70291 D66 -2.79452 0.00073 0.00000 0.02075 0.02063 -2.77390 D67 1.56982 0.00116 0.00000 0.05998 0.06121 1.63104 D68 -0.00275 0.00015 0.00000 -0.00382 -0.00380 -0.00655 D69 1.88347 0.00018 0.00000 -0.02180 -0.02249 1.86098 D70 -1.25060 0.00048 0.00000 -0.02363 -0.02421 -1.27481 D71 -2.80575 0.00013 0.00000 -0.01918 -0.01915 -2.82490 D72 0.34336 0.00043 0.00000 -0.02101 -0.02088 0.32249 D73 -0.07743 -0.00032 0.00000 -0.00292 -0.00271 -0.08014 D74 3.07169 -0.00001 0.00000 -0.00475 -0.00444 3.06725 D75 2.29841 -0.00026 0.00000 -0.03645 -0.03684 2.26157 D76 -0.83566 0.00004 0.00000 -0.03829 -0.03856 -0.87423 D77 -1.79038 -0.00076 0.00000 -0.01943 -0.01873 -1.80910 D78 1.32844 -0.00007 0.00000 -0.01320 -0.01265 1.31579 D79 0.08125 0.00009 0.00000 0.00949 0.00928 0.09053 D80 -3.08312 0.00078 0.00000 0.01572 0.01535 -3.06777 D81 2.89847 -0.00055 0.00000 -0.01312 -0.01313 2.88535 D82 -0.26589 0.00015 0.00000 -0.00688 -0.00705 -0.27295 D83 -2.14972 -0.00062 0.00000 -0.03086 -0.03027 -2.17999 D84 0.96910 0.00007 0.00000 -0.02462 -0.02419 0.94490 D85 -0.23355 -0.00027 0.00000 0.11796 0.11798 -0.11557 D86 1.92520 0.00001 0.00000 0.12812 0.12792 2.05312 D87 -2.31372 -0.00019 0.00000 0.12788 0.12800 -2.18572 D88 -2.42952 0.00025 0.00000 0.12969 0.12991 -2.29961 D89 -0.27077 0.00053 0.00000 0.13985 0.13984 -0.13092 D90 1.77350 0.00033 0.00000 0.13961 0.13993 1.91343 D91 1.80248 0.00027 0.00000 0.13345 0.13333 1.93581 D92 -2.32195 0.00055 0.00000 0.14361 0.14326 -2.17869 D93 -0.27769 0.00035 0.00000 0.14337 0.14334 -0.13434 D94 0.13214 0.00034 0.00000 0.00922 0.00886 0.14100 D95 -3.01621 0.00007 0.00000 0.01090 0.01043 -3.00578 D96 -0.13402 -0.00025 0.00000 -0.01130 -0.01092 -0.14494 D97 3.02764 -0.00086 0.00000 -0.01668 -0.01619 3.01145 Item Value Threshold Converged? Maximum Force 0.014782 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.276807 0.001800 NO RMS Displacement 0.058772 0.001200 NO Predicted change in Energy=-2.339962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964364 -0.806431 1.470861 2 6 0 1.385821 -1.444835 0.334292 3 6 0 1.344125 1.272552 0.389550 4 6 0 0.924219 0.588495 1.488635 5 1 0 0.447098 -1.357136 2.231757 6 1 0 0.366097 1.088801 2.255085 7 6 0 -0.265288 -0.821251 -0.968673 8 1 0 0.099683 -1.511275 -1.692916 9 6 0 -0.237088 0.547943 -1.050847 10 1 0 0.198337 1.138116 -1.822662 11 1 0 1.146268 2.324782 0.316138 12 1 0 1.259876 -2.509164 0.252372 13 6 0 2.493752 0.726066 -0.438175 14 1 0 2.518689 1.182373 -1.417938 15 1 0 3.405694 1.021654 0.070397 16 6 0 2.462011 -0.829552 -0.544509 17 1 0 2.339314 -1.149078 -1.570611 18 1 0 3.415878 -1.222267 -0.209257 19 6 0 -1.367761 -1.206631 -0.056892 20 6 0 -1.325139 1.082205 -0.202459 21 8 0 -1.885318 -0.018746 0.449727 22 8 0 -1.714052 2.194708 -0.023701 23 8 0 -1.794467 -2.275898 0.250004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370028 0.000000 3 C 2.373947 2.718269 0.000000 4 C 1.395617 2.383279 1.360971 0.000000 5 H 1.072288 2.118789 3.333713 2.136669 0.000000 6 H 2.136548 3.338952 2.114361 1.072032 2.447390 7 C 2.731958 2.193795 2.969679 3.072569 3.322262 8 H 3.354693 2.401694 3.692559 3.900149 3.943034 9 C 3.104324 2.919522 2.258327 2.792714 3.856544 10 H 3.900687 3.568502 2.494952 3.434192 4.767230 11 H 3.342300 3.777265 1.073185 2.106834 4.208914 12 H 2.114555 1.074881 3.785141 3.352090 2.430173 13 C 2.886520 2.556761 1.518360 2.488967 3.956900 14 H 3.836200 3.354984 2.157486 3.367965 4.905188 15 H 3.356083 3.198921 2.101161 2.890804 4.368456 16 C 2.511015 1.519555 2.557533 2.917077 3.470716 17 H 3.355362 2.150646 3.270615 3.792182 4.252267 18 H 3.000940 2.113318 3.297704 3.517110 3.845829 19 C 2.816558 2.791412 3.701349 3.296105 2.924771 20 C 3.407165 3.744775 2.740744 2.857124 3.875128 21 O 3.127915 3.570352 3.478560 3.056399 3.226002 22 O 4.291208 4.794127 3.220807 3.439121 4.730038 23 O 3.355737 3.288161 4.739381 4.138865 3.129869 6 7 8 9 10 6 H 0.000000 7 C 3.799943 0.000000 8 H 4.734774 1.064831 0.000000 9 C 3.403755 1.371948 2.183127 0.000000 10 H 4.081495 2.187091 2.654400 1.064705 0.000000 11 H 2.428134 3.679777 4.454994 2.634289 2.623207 12 H 4.213675 2.581885 2.475071 3.644885 4.328428 13 C 3.451397 3.207479 3.508794 2.804386 2.712106 14 H 4.258345 3.459318 3.630832 2.851590 2.355800 15 H 3.743865 4.236990 4.522689 3.840762 3.726175 16 C 3.988817 2.760099 2.713702 3.072296 3.260309 17 H 4.851561 2.693279 2.272024 3.128559 3.143019 18 H 4.551394 3.780015 3.644437 4.145610 4.304307 19 C 3.690598 1.481657 2.218733 2.311903 3.326927 20 C 2.983261 2.309440 3.313264 1.479545 2.224671 21 O 3.091092 2.297906 3.280060 2.299896 3.292978 22 O 3.277639 3.476766 4.450868 2.438911 2.830173 23 O 4.473208 2.437121 2.819112 3.477315 4.463486 11 12 13 14 15 11 H 0.000000 12 H 4.835702 0.000000 13 C 2.222744 3.530725 0.000000 14 H 2.489107 4.242876 1.081098 0.000000 15 H 2.619836 4.135738 1.085199 1.740043 0.000000 16 C 3.524445 2.213876 1.559571 2.194067 2.166935 17 H 4.129271 2.517596 2.196003 2.343320 2.922696 18 H 4.243669 2.552950 2.167654 2.836926 2.261302 19 C 4.350905 2.949019 4.334972 4.760701 5.269472 20 C 2.814390 4.448270 3.842698 4.032671 4.739082 21 O 3.834121 4.016638 4.529831 4.932153 5.405658 22 O 2.883373 5.571973 4.475970 4.569990 5.253258 23 O 5.460637 3.063238 5.279602 5.774511 6.160177 16 17 18 19 20 16 C 0.000000 17 H 1.081683 0.000000 18 H 1.084657 1.737134 0.000000 19 C 3.879061 4.004630 4.786091 0.000000 20 C 4.256092 4.503185 5.271421 2.293856 0.000000 21 O 4.532679 4.817358 5.475894 1.391258 1.396868 22 O 5.182363 5.477555 6.166550 3.419082 1.192002 23 O 4.565169 4.655374 5.335612 1.191468 3.420797 21 22 23 21 O 0.000000 22 O 2.269988 0.000000 23 O 2.267791 4.479698 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 0.828749 -0.799149 1.381172 2 6 0 1.271278 -1.381129 0.222533 3 6 0 1.227807 1.330275 0.410643 4 6 0 0.787892 0.593238 1.466812 5 1 0 0.297691 -1.386297 2.104386 6 1 0 0.215587 1.055582 2.246529 7 6 0 -0.355693 -0.693162 -1.078392 8 1 0 0.022769 -1.346948 -1.828855 9 6 0 -0.326366 0.678399 -1.092568 10 1 0 0.123055 1.305555 -1.826252 11 1 0 1.031043 2.384967 0.385454 12 1 0 1.147163 -2.440059 0.086039 13 6 0 2.392659 0.824452 -0.421631 14 1 0 2.435535 1.328392 -1.377131 15 1 0 3.294983 1.094089 0.117594 16 6 0 2.363321 -0.724031 -0.604940 17 1 0 2.259661 -0.992612 -1.647609 18 1 0 3.310953 -1.133362 -0.271888 19 6 0 -1.474688 -1.122240 -0.207157 20 6 0 -1.430030 1.170959 -0.239125 21 8 0 -2.001835 0.039607 0.347665 22 8 0 -1.822486 2.273564 -0.013049 23 8 0 -1.906681 -2.205043 0.038840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2395016 0.8981162 0.6740316 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6416633703 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609846380 A.U. after 13 cycles Convg = 0.9749D-08 -V/T = 2.0019 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 -0.000259515 -0.000366675 0.002706899 2 6 0.001775171 -0.001644527 -0.000724484 3 6 0.003495690 0.003332517 -0.007008051 4 6 -0.002702693 -0.002730526 0.006648013 5 1 0.000370350 -0.000244299 0.000119856 6 1 -0.000225715 -0.000140098 0.000117719 7 6 0.001396431 0.002400222 -0.002974691 8 1 -0.000541546 -0.000203398 -0.000715620 9 6 -0.001402986 -0.001978466 0.002598181 10 1 -0.000817713 -0.000062288 -0.000337820 11 1 0.000372011 0.000477202 -0.000179651 12 1 -0.000265007 0.000469948 0.000564912 13 6 -0.000087338 -0.000258945 0.000525467 14 1 -0.000565969 0.000031283 -0.000241877 15 1 0.000126594 0.000106864 -0.000311782 16 6 -0.000290255 0.000258879 0.000194936 17 1 0.000149439 0.000068596 -0.000352925 18 1 -0.000134663 -0.000019167 0.000457368 19 6 -0.001251482 0.000191566 -0.000880870 20 6 0.000577317 0.000529616 -0.000023825 21 8 0.000245432 0.000254626 -0.000199775 22 8 -0.000202744 -0.000102115 -0.000338013 23 8 0.000239189 -0.000370815 0.000356033 ------------------------------------------------------------------- Cartesian Forces: Max 0.007008051 RMS 0.001626343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007701842 RMS 0.000690265 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04319 -0.00009 0.00093 0.00386 0.00692 Eigenvalues --- 0.00794 0.00985 0.01371 0.01479 0.01687 Eigenvalues --- 0.01994 0.02069 0.02223 0.02472 0.02704 Eigenvalues --- 0.03416 0.03484 0.03657 0.03887 0.04000 Eigenvalues --- 0.04263 0.04676 0.05522 0.06198 0.06585 Eigenvalues --- 0.06894 0.07345 0.07714 0.08103 0.08445 Eigenvalues --- 0.08818 0.11635 0.11895 0.12039 0.12295 Eigenvalues --- 0.14896 0.16288 0.18777 0.19642 0.21961 Eigenvalues --- 0.22480 0.23455 0.23568 0.24028 0.24841 Eigenvalues --- 0.25569 0.26494 0.27128 0.28667 0.29364 Eigenvalues --- 0.29696 0.30527 0.30615 0.30803 0.33368 Eigenvalues --- 0.35235 0.35397 0.37216 0.37370 0.44772 Eigenvalues --- 0.55817 0.85600 0.86933 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.44033 -0.42012 -0.26381 -0.26112 -0.22218 R5 D66 D81 D60 D8 1 -0.21109 0.13871 -0.13349 -0.13005 0.12883 RFO step: Lambda0=1.835388220D-08 Lambda=-1.65378812D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.04906290 RMS(Int)= 0.00162883 Iteration 2 RMS(Cart)= 0.00148608 RMS(Int)= 0.00085462 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00085462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58898 0.00248 0.00000 0.01435 0.01478 2.60376 R2 2.63733 0.00036 0.00000 -0.00869 -0.00775 2.62959 R3 2.02633 0.00003 0.00000 -0.00044 -0.00044 2.02589 R4 4.14567 0.00115 0.00000 -0.02229 -0.02309 4.12258 R5 4.53854 0.00086 0.00000 0.08705 0.08662 4.62516 R6 2.03123 -0.00094 0.00000 -0.00287 -0.00214 2.02909 R7 2.87154 0.00000 0.00000 -0.00494 -0.00522 2.86632 R8 2.57186 0.00770 0.00000 0.04736 0.04785 2.61971 R9 4.26762 0.00035 0.00000 0.07429 0.07314 4.34076 R10 4.71478 0.00005 0.00000 0.15108 0.15151 4.86628 R11 2.02803 0.00016 0.00000 0.00070 0.00187 2.02989 R12 2.86928 -0.00064 0.00000 -0.00183 -0.00221 2.86708 R13 2.02585 0.00014 0.00000 -0.00023 -0.00023 2.02561 R14 2.01224 -0.00008 0.00000 -0.00223 -0.00113 2.01111 R15 2.59261 -0.00116 0.00000 0.00508 0.00543 2.59803 R16 4.87906 0.00080 0.00000 0.01561 0.01617 4.89523 R17 2.79993 0.00031 0.00000 0.00658 0.00659 2.80651 R18 2.01200 -0.00022 0.00000 0.00227 0.00338 2.01538 R19 4.97809 0.00042 0.00000 0.10409 0.10346 5.08155 R20 2.79594 -0.00052 0.00000 -0.00212 -0.00185 2.79408 R21 2.04298 0.00022 0.00000 0.00029 0.00029 2.04327 R22 2.05073 -0.00001 0.00000 0.00015 0.00015 2.05088 R23 2.94716 -0.00013 0.00000 0.00337 0.00256 2.94972 R24 2.04408 0.00030 0.00000 0.00055 0.00055 2.04463 R25 2.04971 0.00003 0.00000 -0.00016 -0.00016 2.04955 R26 2.62910 0.00018 0.00000 0.00269 0.00223 2.63132 R27 2.25155 0.00034 0.00000 0.00037 0.00037 2.25192 R28 2.63970 -0.00015 0.00000 0.00127 0.00100 2.64070 R29 2.25256 -0.00008 0.00000 -0.00115 -0.00115 2.25141 A1 2.07735 -0.00039 0.00000 0.00819 0.00746 2.08480 A2 2.09181 0.00001 0.00000 -0.00519 -0.00509 2.08673 A3 2.08336 0.00035 0.00000 0.00418 0.00423 2.08759 A4 1.69990 0.00077 0.00000 0.03207 0.03196 1.73186 A5 2.15124 0.00055 0.00000 0.02951 0.02765 2.17889 A6 2.08126 -0.00073 0.00000 -0.02420 -0.02411 2.05716 A7 2.10478 0.00064 0.00000 -0.00090 -0.00049 2.10430 A8 1.64531 -0.00095 0.00000 -0.02129 -0.02202 1.62330 A9 1.41571 0.00001 0.00000 0.05409 0.05421 1.46992 A10 1.47296 -0.00061 0.00000 -0.04532 -0.04444 1.42852 A11 2.02622 0.00011 0.00000 0.01207 0.01122 2.03744 A12 1.70902 0.00018 0.00000 -0.02102 -0.02109 1.68793 A13 2.14991 0.00013 0.00000 -0.03566 -0.03710 2.11280 A14 2.08423 -0.00009 0.00000 0.00174 0.00236 2.08659 A15 2.08627 -0.00002 0.00000 -0.00415 -0.00368 2.08259 A16 1.63779 -0.00029 0.00000 -0.00187 -0.00218 1.63561 A17 1.47817 0.00002 0.00000 -0.00304 -0.00163 1.47655 A18 1.41512 -0.00019 0.00000 0.03867 0.03789 1.45301 A19 2.04338 0.00015 0.00000 0.00341 0.00247 2.04585 A20 2.07512 -0.00118 0.00000 -0.00531 -0.00577 2.06935 A21 2.08351 0.00036 0.00000 0.00705 0.00706 2.09057 A22 2.09837 0.00078 0.00000 0.00163 0.00185 2.10022 A23 1.87946 0.00040 0.00000 0.01795 0.01627 1.89572 A24 1.69168 -0.00010 0.00000 -0.04688 -0.04643 1.64525 A25 2.21296 0.00032 0.00000 -0.00987 -0.01010 2.20285 A26 1.26144 -0.00009 0.00000 0.08460 0.08457 1.34601 A27 2.10022 -0.00033 0.00000 -0.00485 -0.00567 2.09455 A28 2.30315 0.00010 0.00000 0.01695 0.01273 2.31588 A29 1.88781 -0.00011 0.00000 -0.00204 -0.00177 1.88604 A30 1.54927 0.00011 0.00000 -0.07353 -0.07245 1.47681 A31 1.87172 0.00026 0.00000 -0.00852 -0.01059 1.86113 A32 1.60411 0.00009 0.00000 0.05158 0.05284 1.65695 A33 2.22059 -0.00024 0.00000 -0.01361 -0.01332 2.20727 A34 2.28216 0.00028 0.00000 -0.01311 -0.01655 2.26561 A35 1.88695 0.00058 0.00000 0.00217 0.00153 1.88848 A36 1.35669 -0.00011 0.00000 0.01842 0.02044 1.37713 A37 2.11328 -0.00044 0.00000 -0.02268 -0.02658 2.08670 A38 1.41523 -0.00005 0.00000 0.07551 0.07665 1.49188 A39 1.93863 -0.00029 0.00000 -0.00919 -0.00902 1.92962 A40 1.85746 0.00017 0.00000 -0.00149 -0.00150 1.85597 A41 1.96142 0.00007 0.00000 0.01094 0.01065 1.97207 A42 1.86541 0.00005 0.00000 0.00046 0.00039 1.86579 A43 1.93873 -0.00002 0.00000 0.00116 0.00066 1.93938 A44 1.89731 0.00003 0.00000 -0.00240 -0.00166 1.89565 A45 1.95937 0.00072 0.00000 0.00039 0.00052 1.95989 A46 1.92694 -0.00001 0.00000 -0.00259 -0.00270 1.92424 A47 1.87284 -0.00045 0.00000 0.00356 0.00356 1.87640 A48 1.94082 -0.00060 0.00000 -0.00817 -0.00871 1.93210 A49 1.89882 0.00012 0.00000 0.00534 0.00580 1.90462 A50 1.86085 0.00020 0.00000 0.00218 0.00222 1.86307 A51 1.85335 -0.00026 0.00000 -0.00324 -0.00329 1.85007 A52 2.28950 0.00000 0.00000 0.00171 0.00159 2.29110 A53 2.14031 0.00026 0.00000 0.00140 0.00126 2.14157 A54 1.85254 -0.00022 0.00000 -0.00195 -0.00165 1.85089 A55 2.29554 0.00006 0.00000 0.00102 0.00065 2.29619 A56 2.13499 0.00016 0.00000 0.00138 0.00103 2.13601 A57 1.93237 -0.00001 0.00000 0.00243 0.00249 1.93486 D1 -1.14185 0.00063 0.00000 0.00748 0.00856 -1.13330 D2 -1.23194 0.00003 0.00000 0.04440 0.04495 -1.18699 D3 -2.95888 0.00019 0.00000 -0.03132 -0.03020 -2.98908 D4 0.59366 0.00012 0.00000 0.00197 0.00220 0.59587 D5 1.73464 0.00056 0.00000 0.03849 0.03887 1.77351 D6 1.64456 -0.00004 0.00000 0.07541 0.07526 1.71982 D7 -0.08239 0.00011 0.00000 -0.00031 0.00011 -0.08227 D8 -2.81303 0.00005 0.00000 0.03298 0.03252 -2.78051 D9 -0.03468 -0.00009 0.00000 -0.00229 -0.00244 -0.03712 D10 2.86369 -0.00014 0.00000 0.01331 0.01264 2.87632 D11 -2.91248 0.00003 0.00000 -0.03170 -0.03134 -2.94381 D12 -0.01411 -0.00002 0.00000 -0.01611 -0.01626 -0.03037 D13 1.07661 0.00073 0.00000 -0.08578 -0.08679 0.98981 D14 -0.87140 0.00078 0.00000 -0.06985 -0.07058 -0.94198 D15 -1.04615 0.00014 0.00000 -0.08601 -0.08692 -1.13307 D16 -2.99416 0.00019 0.00000 -0.07008 -0.07070 -3.06486 D17 -0.47635 -0.00062 0.00000 -0.01238 -0.01270 -0.48905 D18 -2.65271 -0.00036 0.00000 -0.00003 0.00030 -2.65241 D19 1.60905 -0.00034 0.00000 -0.00327 -0.00292 1.60613 D20 1.28981 -0.00018 0.00000 0.01206 0.01123 1.30104 D21 -0.88655 0.00008 0.00000 0.02441 0.02423 -0.86232 D22 -2.90798 0.00010 0.00000 0.02117 0.02101 -2.88697 D23 1.71576 -0.00016 0.00000 -0.00700 -0.00830 1.70746 D24 -0.46060 0.00010 0.00000 0.00535 0.00470 -0.45590 D25 -2.48202 0.00012 0.00000 0.00211 0.00148 -2.48054 D26 3.06383 -0.00048 0.00000 0.02798 0.02727 3.09110 D27 0.88747 -0.00022 0.00000 0.04033 0.04027 0.92773 D28 -1.13396 -0.00021 0.00000 0.03709 0.03705 -1.09691 D29 1.12325 -0.00016 0.00000 0.00190 0.00161 1.12486 D30 -1.77299 -0.00004 0.00000 -0.01459 -0.01429 -1.78728 D31 1.12432 -0.00011 0.00000 0.04340 0.04108 1.16540 D32 -1.77192 0.00001 0.00000 0.02691 0.02518 -1.74674 D33 2.93939 -0.00006 0.00000 0.01400 0.01364 2.95303 D34 0.04315 0.00006 0.00000 -0.00249 -0.00226 0.04088 D35 -0.60470 0.00008 0.00000 0.01757 0.01739 -0.58731 D36 2.78225 0.00020 0.00000 0.00108 0.00149 2.78373 D37 -0.88758 -0.00033 0.00000 -0.08012 -0.08024 -0.96782 D38 1.02595 0.00035 0.00000 -0.06146 -0.06217 0.96378 D39 1.21624 -0.00038 0.00000 -0.08810 -0.08759 1.12865 D40 3.12978 0.00030 0.00000 -0.06944 -0.06952 3.06025 D41 2.83450 -0.00009 0.00000 -0.02249 -0.02294 2.81156 D42 -1.42449 -0.00008 0.00000 -0.02754 -0.02794 -1.45242 D43 0.65041 0.00010 0.00000 -0.02524 -0.02488 0.62553 D44 1.06568 -0.00013 0.00000 0.00383 0.00345 1.06913 D45 3.08987 -0.00012 0.00000 -0.00121 -0.00154 3.08834 D46 -1.11841 0.00007 0.00000 0.00109 0.00152 -1.11690 D47 0.68398 -0.00013 0.00000 -0.00245 -0.00102 0.68295 D48 2.70817 -0.00012 0.00000 -0.00749 -0.00602 2.70216 D49 -1.50012 0.00007 0.00000 -0.00519 -0.00296 -1.50308 D50 -0.70036 0.00000 0.00000 -0.01933 -0.01926 -0.71962 D51 1.32384 0.00000 0.00000 -0.02438 -0.02425 1.29958 D52 -2.88445 0.00019 0.00000 -0.02208 -0.02120 -2.90565 D53 -0.10800 0.00043 0.00000 0.09419 0.09486 -0.01314 D54 1.69838 0.00040 0.00000 0.14165 0.14145 1.83982 D55 -0.17988 0.00057 0.00000 0.13997 0.13954 -0.04034 D56 -1.81746 0.00003 0.00000 0.03925 0.03953 -1.77794 D57 -1.86834 0.00006 0.00000 0.00566 0.00640 -1.86193 D58 -0.06196 0.00003 0.00000 0.05312 0.05299 -0.00897 D59 -1.94021 0.00020 0.00000 0.05144 0.05108 -1.88913 D60 2.70539 -0.00034 0.00000 -0.04928 -0.04893 2.65646 D61 -0.13560 0.00034 0.00000 0.14792 0.14877 0.01317 D62 1.67078 0.00031 0.00000 0.19538 0.19535 1.86613 D63 -0.20747 0.00047 0.00000 0.19370 0.19344 -0.01403 D64 -1.84506 -0.00007 0.00000 0.09298 0.09343 -1.75163 D65 1.70291 0.00044 0.00000 0.04790 0.04837 1.75128 D66 -2.77390 0.00041 0.00000 0.09536 0.09496 -2.67894 D67 1.63104 0.00058 0.00000 0.09368 0.09305 1.72409 D68 -0.00655 0.00004 0.00000 -0.00704 -0.00696 -0.01351 D69 1.86098 0.00023 0.00000 -0.00325 -0.00407 1.85691 D70 -1.27481 0.00039 0.00000 0.02301 0.02236 -1.25245 D71 -2.82490 0.00004 0.00000 0.03706 0.03713 -2.78777 D72 0.32249 0.00020 0.00000 0.06333 0.06357 0.38606 D73 -0.08014 -0.00013 0.00000 -0.00347 -0.00314 -0.08327 D74 3.06725 0.00003 0.00000 0.02279 0.02330 3.09055 D75 2.26157 -0.00001 0.00000 -0.01766 -0.01862 2.24295 D76 -0.87423 0.00015 0.00000 0.00861 0.00782 -0.86641 D77 -1.80910 -0.00032 0.00000 0.00539 0.00620 -1.80290 D78 1.31579 -0.00006 0.00000 0.03682 0.03727 1.35306 D79 0.09053 0.00008 0.00000 0.01507 0.01460 0.10513 D80 -3.06777 0.00034 0.00000 0.04650 0.04567 -3.02210 D81 2.88535 -0.00024 0.00000 -0.07795 -0.07624 2.80911 D82 -0.27295 0.00002 0.00000 -0.04652 -0.04517 -0.31812 D83 -2.17999 -0.00024 0.00000 0.00642 0.00664 -2.17334 D84 0.94490 0.00002 0.00000 0.03785 0.03772 0.98262 D85 -0.11557 -0.00018 0.00000 0.01923 0.01932 -0.09625 D86 2.05312 -0.00011 0.00000 0.00991 0.00961 2.06273 D87 -2.18572 -0.00013 0.00000 0.01108 0.01076 -2.17496 D88 -2.29961 0.00017 0.00000 0.02215 0.02262 -2.27699 D89 -0.13092 0.00024 0.00000 0.01284 0.01292 -0.11801 D90 1.91343 0.00021 0.00000 0.01401 0.01406 1.92748 D91 1.93581 0.00010 0.00000 0.02238 0.02278 1.95859 D92 -2.17869 0.00017 0.00000 0.01306 0.01308 -2.16562 D93 -0.13434 0.00014 0.00000 0.01423 0.01422 -0.12013 D94 0.14100 0.00017 0.00000 0.01369 0.01306 0.15405 D95 -3.00578 0.00003 0.00000 -0.00978 -0.01055 -3.01633 D96 -0.14494 -0.00015 0.00000 -0.01798 -0.01735 -0.16229 D97 3.01145 -0.00038 0.00000 -0.04583 -0.04488 2.96657 Item Value Threshold Converged? Maximum Force 0.007702 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.207043 0.001800 NO RMS Displacement 0.049368 0.001200 NO Predicted change in Energy=-1.045774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948732 -0.770839 1.492633 2 6 0 1.350271 -1.431756 0.352270 3 6 0 1.397093 1.299828 0.390719 4 6 0 0.948012 0.620534 1.512632 5 1 0 0.441462 -1.311979 2.266679 6 1 0 0.417664 1.141614 2.284768 7 6 0 -0.236450 -0.790640 -1.000713 8 1 0 0.125673 -1.434429 -1.766870 9 6 0 -0.254681 0.583612 -1.035826 10 1 0 0.097299 1.202132 -1.830152 11 1 0 1.243512 2.360388 0.316735 12 1 0 1.206804 -2.495098 0.311628 13 6 0 2.513870 0.700522 -0.443256 14 1 0 2.531558 1.144163 -1.429144 15 1 0 3.442430 0.978886 0.044715 16 6 0 2.443061 -0.856471 -0.528363 17 1 0 2.306692 -1.177731 -1.552502 18 1 0 3.386153 -1.273964 -0.192835 19 6 0 -1.333056 -1.243016 -0.107147 20 6 0 -1.369507 1.052597 -0.185315 21 8 0 -1.886754 -0.086882 0.436589 22 8 0 -1.823615 2.139308 -0.005698 23 8 0 -1.714112 -2.335349 0.178634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377850 0.000000 3 C 2.388075 2.732255 0.000000 4 C 1.391517 2.391682 1.386291 0.000000 5 H 1.072055 2.122555 3.354697 2.135365 0.000000 6 H 2.137052 3.350603 2.138162 1.071909 2.453775 7 C 2.760764 2.181577 2.995764 3.116290 3.377456 8 H 3.426680 2.447530 3.707811 3.956545 4.047745 9 C 3.110601 2.926497 2.297031 2.818239 3.870971 10 H 3.957076 3.642838 2.575126 3.498024 4.819048 11 H 3.357709 3.793812 1.074173 2.131802 4.234601 12 H 2.105812 1.073747 3.800517 3.349111 2.409926 13 C 2.891751 2.556058 1.517192 2.506752 3.960907 14 H 3.835277 3.347272 2.150150 3.381693 4.905124 15 H 3.372912 3.206698 2.099077 2.916387 4.380753 16 C 2.514911 1.516792 2.566785 2.929569 3.467873 17 H 3.358937 2.146491 3.277465 3.804578 4.252440 18 H 3.005821 2.113494 3.304739 3.527361 3.836908 19 C 2.826447 2.728907 3.763992 3.361514 2.964578 20 C 3.393325 3.722660 2.836726 2.905271 3.857862 21 O 3.102097 3.506298 3.564929 3.113552 3.204791 22 O 4.289505 4.791053 3.351840 3.506268 4.712287 23 O 3.356340 3.199542 4.789477 4.195676 3.170760 6 7 8 9 10 6 H 0.000000 7 C 3.867280 0.000000 8 H 4.810097 1.064235 0.000000 9 C 3.433622 1.374821 2.179813 0.000000 10 H 4.127815 2.184147 2.637473 1.066495 0.000000 11 H 2.457761 3.722221 4.471198 2.689040 2.695270 12 H 4.212090 2.590444 2.571773 3.664699 4.414491 13 C 3.468539 3.177827 3.466043 2.833669 2.831061 14 H 4.273371 3.404245 3.542807 2.869154 2.467749 15 H 3.767430 4.214060 4.484062 3.872007 3.841206 16 C 4.001036 2.721623 2.690395 3.099866 3.381583 17 H 4.865432 2.630947 2.206511 3.151176 3.259180 18 H 4.559108 3.742930 3.624095 4.173355 4.430397 19 C 3.804305 1.485143 2.217930 2.315579 3.315631 20 C 3.050117 2.312188 3.304872 1.478565 2.208930 21 O 3.199267 2.298829 3.274291 2.298093 3.276605 22 O 3.356331 3.477605 4.435431 2.437808 2.810132 23 O 4.590157 2.441407 2.825146 3.482123 4.453112 11 12 13 14 15 11 H 0.000000 12 H 4.855627 0.000000 13 C 2.224084 3.534156 0.000000 14 H 2.487239 4.246114 1.081252 0.000000 15 H 2.611088 4.139787 1.085277 1.740478 0.000000 16 C 3.535717 2.217885 1.560924 2.195855 2.166955 17 H 4.140372 2.533809 2.191160 2.336017 2.914104 18 H 4.249599 2.548571 2.173059 2.847127 2.266039 19 C 4.450045 2.862511 4.323095 4.730914 5.269267 20 C 2.964834 4.412535 3.907827 4.095584 4.817996 21 O 3.975180 3.922400 4.556273 4.951557 5.448819 22 O 3.091942 5.546337 4.590788 4.688714 5.392620 23 O 5.551266 2.928302 5.242050 5.719936 6.131233 16 17 18 19 20 16 C 0.000000 17 H 1.081973 0.000000 18 H 1.084574 1.738733 0.000000 19 C 3.819150 3.916769 4.720089 0.000000 20 C 4.277605 4.511984 5.294266 2.297232 0.000000 21 O 4.502300 4.767748 5.441405 1.392436 1.397397 22 O 5.239504 5.518585 6.231142 3.419218 1.191393 23 O 4.468670 4.528109 5.222761 1.191665 3.424819 21 22 23 21 O 0.000000 22 O 2.270578 0.000000 23 O 2.269791 4.479791 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 -0.833346 0.721380 1.414012 2 6 0 -1.240088 1.352225 0.258562 3 6 0 -1.286445 -1.377416 0.368707 4 6 0 -0.832389 -0.668993 1.470421 5 1 0 -0.322654 1.282589 2.171336 6 1 0 -0.298512 -1.169690 2.253535 7 6 0 0.340592 0.675896 -1.084311 8 1 0 -0.025046 1.299415 -1.865418 9 6 0 0.358811 -0.698804 -1.083522 10 1 0 0.003323 -1.337900 -1.859793 11 1 0 -1.133086 -2.439550 0.321817 12 1 0 -1.096919 2.414138 0.189454 13 6 0 -2.407031 -0.800132 -0.475630 14 1 0 -2.429111 -1.269427 -1.449478 15 1 0 -3.333354 -1.065618 0.023639 16 6 0 -2.336772 0.754099 -0.601779 17 1 0 -2.205050 1.048440 -1.634581 18 1 0 -3.278388 1.180242 -0.273050 19 6 0 1.441163 1.151494 -0.207841 20 6 0 1.477507 -1.145378 -0.226058 21 8 0 1.997427 0.009982 0.363471 22 8 0 1.932534 -2.227021 -0.020105 23 8 0 1.823385 2.250929 0.047531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2309442 0.8896526 0.6708999 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.0886725629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608794576 A.U. after 16 cycles Convg = 0.8690D-08 -V/T = 2.0021 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 0.002095432 -0.001050578 -0.000461036 2 6 -0.001269245 0.002221591 0.001911429 3 6 -0.010031390 -0.010400976 0.007001989 4 6 0.003980755 0.007107215 -0.012315805 5 1 -0.000711602 0.000124399 -0.000196496 6 1 -0.000018507 0.000329426 -0.000243598 7 6 -0.002913602 0.000141200 0.003409734 8 1 0.001348112 -0.001103448 0.000077967 9 6 0.000586572 0.001068881 -0.000015865 10 1 0.003330095 0.000026628 0.001992719 11 1 0.000132846 -0.000619664 0.000126595 12 1 -0.000677088 -0.000297483 -0.002383925 13 6 0.000387769 0.000567437 0.000325143 14 1 -0.000085902 -0.000404697 -0.000309971 15 1 0.000375701 0.000272360 -0.000344277 16 6 0.000892971 0.001014985 -0.001143340 17 1 0.001428706 -0.000337070 0.000421380 18 1 0.000305931 0.000861035 0.000590127 19 6 0.001158188 0.002223890 0.001098279 20 6 0.000806609 -0.002169366 -0.000204828 21 8 -0.000732386 -0.000228661 0.000450267 22 8 0.000599168 0.000677313 0.001225432 23 8 -0.000989133 -0.000024418 -0.001011919 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315805 RMS 0.002860825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013660231 RMS 0.001232884 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04334 -0.00139 0.00062 0.00506 0.00783 Eigenvalues --- 0.00941 0.01061 0.01400 0.01526 0.01690 Eigenvalues --- 0.02012 0.02103 0.02230 0.02499 0.02723 Eigenvalues --- 0.03433 0.03491 0.03682 0.03901 0.04001 Eigenvalues --- 0.04266 0.04695 0.05547 0.06289 0.06756 Eigenvalues --- 0.06984 0.07423 0.07715 0.08141 0.08466 Eigenvalues --- 0.08860 0.11698 0.11904 0.12165 0.12360 Eigenvalues --- 0.14948 0.16286 0.18841 0.19686 0.22029 Eigenvalues --- 0.22626 0.23467 0.23593 0.24104 0.24879 Eigenvalues --- 0.25607 0.26732 0.27240 0.28693 0.29364 Eigenvalues --- 0.29700 0.30529 0.30628 0.30823 0.33481 Eigenvalues --- 0.35255 0.35400 0.37342 0.38359 0.44832 Eigenvalues --- 0.55850 0.85598 0.86936 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.43524 -0.42216 -0.26579 -0.25749 -0.21625 R5 D66 D81 D8 D60 1 -0.20938 0.14175 -0.13703 0.12955 -0.12927 RFO step: Lambda0=1.290303570D-05 Lambda=-2.53394485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07314014 RMS(Int)= 0.00283999 Iteration 2 RMS(Cart)= 0.00366958 RMS(Int)= 0.00088665 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00088663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60376 -0.00245 0.00000 -0.02546 -0.02561 2.57815 R2 2.62959 0.00042 0.00000 0.01398 0.01376 2.64334 R3 2.02589 0.00013 0.00000 0.00025 0.00025 2.02614 R4 4.12258 -0.00083 0.00000 0.03773 0.03663 4.15921 R5 4.62516 -0.00026 0.00000 -0.05610 -0.05629 4.56887 R6 2.02909 0.00127 0.00000 0.00326 0.00471 2.03379 R7 2.86632 0.00164 0.00000 0.00976 0.01015 2.87647 R8 2.61971 -0.01366 0.00000 -0.07186 -0.07193 2.54778 R9 4.34076 -0.00232 0.00000 -0.05800 -0.05953 4.28123 R10 4.86628 -0.00214 0.00000 -0.13377 -0.13347 4.73282 R11 2.02989 0.00006 0.00000 0.00423 0.00528 2.03517 R12 2.86708 0.00031 0.00000 0.00142 0.00168 2.86876 R13 2.02561 -0.00001 0.00000 0.00132 0.00132 2.02694 R14 2.01111 0.00154 0.00000 0.00533 0.00645 2.01756 R15 2.59803 -0.00153 0.00000 -0.01507 -0.01647 2.58156 R16 4.89523 -0.00092 0.00000 -0.02652 -0.02680 4.86843 R17 2.80651 0.00006 0.00000 -0.00942 -0.00946 2.79705 R18 2.01538 0.00056 0.00000 -0.00150 -0.00126 2.01413 R19 5.08155 -0.00191 0.00000 -0.08424 -0.08373 4.99781 R20 2.79408 -0.00022 0.00000 0.00270 0.00224 2.79632 R21 2.04327 0.00012 0.00000 0.00074 0.00074 2.04401 R22 2.05088 0.00024 0.00000 0.00080 0.00080 2.05168 R23 2.94972 -0.00144 0.00000 -0.00368 -0.00286 2.94686 R24 2.04463 -0.00048 0.00000 -0.00208 -0.00208 2.04256 R25 2.04955 0.00012 0.00000 0.00013 0.00013 2.04968 R26 2.63132 -0.00074 0.00000 0.00093 0.00171 2.63303 R27 2.25192 0.00010 0.00000 0.00092 0.00092 2.25284 R28 2.64070 -0.00066 0.00000 -0.00898 -0.00845 2.63225 R29 2.25141 0.00057 0.00000 0.00151 0.00151 2.25292 A1 2.08480 -0.00086 0.00000 -0.01167 -0.01214 2.07266 A2 2.08673 0.00048 0.00000 0.00664 0.00641 2.09314 A3 2.08759 0.00029 0.00000 -0.00359 -0.00391 2.08368 A4 1.73186 -0.00129 0.00000 0.00492 0.00543 1.73729 A5 2.17889 -0.00085 0.00000 0.01705 0.01545 2.19434 A6 2.05716 0.00118 0.00000 0.01691 0.01654 2.07369 A7 2.10430 -0.00098 0.00000 0.00631 0.00649 2.11078 A8 1.62330 0.00161 0.00000 -0.00856 -0.01012 1.61318 A9 1.46992 -0.00066 0.00000 -0.01282 -0.01205 1.45787 A10 1.42852 0.00130 0.00000 -0.04695 -0.04677 1.38174 A11 2.03744 -0.00013 0.00000 -0.00615 -0.00661 2.03083 A12 1.68793 -0.00018 0.00000 -0.02513 -0.02506 1.66288 A13 2.11280 0.00016 0.00000 -0.01551 -0.01731 2.09549 A14 2.08659 -0.00030 0.00000 0.00786 0.00673 2.09332 A15 2.08259 0.00106 0.00000 0.00787 0.00801 2.09060 A16 1.63561 0.00112 0.00000 0.05536 0.05415 1.68977 A17 1.47655 0.00016 0.00000 -0.05306 -0.05235 1.42420 A18 1.45301 0.00027 0.00000 0.07234 0.07224 1.52525 A19 2.04585 -0.00115 0.00000 -0.01952 -0.01840 2.02745 A20 2.06935 0.00200 0.00000 0.00525 0.00535 2.07471 A21 2.09057 -0.00051 0.00000 -0.00446 -0.00475 2.08582 A22 2.10022 -0.00139 0.00000 -0.00189 -0.00187 2.09835 A23 1.89572 -0.00078 0.00000 -0.01830 -0.01986 1.87586 A24 1.64525 0.00075 0.00000 0.00039 0.00131 1.64656 A25 2.20285 0.00007 0.00000 0.02303 0.02359 2.22644 A26 1.34601 -0.00028 0.00000 -0.02600 -0.02497 1.32104 A27 2.09455 0.00054 0.00000 0.01076 0.00846 2.10301 A28 2.31588 -0.00038 0.00000 -0.01411 -0.01702 2.29886 A29 1.88604 -0.00047 0.00000 0.00132 0.00000 1.88604 A30 1.47681 0.00069 0.00000 -0.02878 -0.02722 1.44959 A31 1.86113 0.00021 0.00000 0.01305 0.01172 1.87286 A32 1.65695 -0.00074 0.00000 -0.02045 -0.02013 1.63682 A33 2.20727 -0.00070 0.00000 0.00119 0.00157 2.20884 A34 2.26561 0.00037 0.00000 0.02487 0.02157 2.28718 A35 1.88848 -0.00001 0.00000 0.00069 -0.00046 1.88802 A36 1.37713 0.00001 0.00000 -0.07399 -0.07311 1.30402 A37 2.08670 0.00108 0.00000 0.02490 0.02404 2.11074 A38 1.49188 -0.00067 0.00000 0.01282 0.01508 1.50697 A39 1.92962 0.00058 0.00000 0.01461 0.01483 1.94444 A40 1.85597 -0.00012 0.00000 -0.00881 -0.00867 1.84729 A41 1.97207 -0.00025 0.00000 -0.00755 -0.00828 1.96379 A42 1.86579 -0.00011 0.00000 -0.00205 -0.00210 1.86369 A43 1.93938 -0.00026 0.00000 0.00752 0.00744 1.94682 A44 1.89565 0.00017 0.00000 -0.00467 -0.00428 1.89137 A45 1.95989 -0.00127 0.00000 -0.01205 -0.01224 1.94765 A46 1.92424 0.00065 0.00000 0.00678 0.00688 1.93113 A47 1.87640 0.00069 0.00000 0.00446 0.00448 1.88088 A48 1.93210 0.00038 0.00000 0.00164 0.00130 1.93340 A49 1.90462 -0.00005 0.00000 0.00362 0.00414 1.90875 A50 1.86307 -0.00037 0.00000 -0.00400 -0.00406 1.85901 A51 1.85007 0.00091 0.00000 0.00270 0.00157 1.85163 A52 2.29110 -0.00035 0.00000 0.00043 0.00094 2.29204 A53 2.14157 -0.00055 0.00000 -0.00262 -0.00214 2.13943 A54 1.85089 0.00076 0.00000 0.00595 0.00413 1.85502 A55 2.29619 -0.00025 0.00000 -0.00535 -0.00470 2.29149 A56 2.13601 -0.00050 0.00000 -0.00015 0.00045 2.13647 A57 1.93486 -0.00115 0.00000 -0.00499 -0.00540 1.92946 D1 -1.13330 -0.00042 0.00000 0.01990 0.02154 -1.11175 D2 -1.18699 0.00004 0.00000 0.06354 0.06469 -1.12230 D3 -2.98908 0.00057 0.00000 0.05534 0.05647 -2.93261 D4 0.59587 0.00043 0.00000 0.01442 0.01458 0.61044 D5 1.77351 -0.00082 0.00000 -0.02194 -0.02124 1.75228 D6 1.71982 -0.00036 0.00000 0.02170 0.02191 1.74173 D7 -0.08227 0.00018 0.00000 0.01350 0.01369 -0.06858 D8 -2.78051 0.00004 0.00000 -0.02741 -0.02820 -2.80871 D9 -0.03712 -0.00030 0.00000 -0.01821 -0.01842 -0.05554 D10 2.87632 -0.00005 0.00000 -0.02384 -0.02472 2.85160 D11 -2.94381 0.00007 0.00000 0.02225 0.02271 -2.92110 D12 -0.03037 0.00032 0.00000 0.01663 0.01641 -0.01396 D13 0.98981 -0.00069 0.00000 -0.08199 -0.08139 0.90843 D14 -0.94198 -0.00032 0.00000 -0.07977 -0.07785 -1.01983 D15 -1.13307 0.00017 0.00000 -0.08735 -0.08663 -1.21970 D16 -3.06486 0.00054 0.00000 -0.08513 -0.08310 3.13522 D17 -0.48905 0.00026 0.00000 0.01512 0.01501 -0.47404 D18 -2.65241 0.00019 0.00000 0.01664 0.01708 -2.63534 D19 1.60613 -0.00011 0.00000 0.01528 0.01568 1.62180 D20 1.30104 -0.00045 0.00000 0.01680 0.01631 1.31735 D21 -0.86232 -0.00051 0.00000 0.01832 0.01837 -0.84395 D22 -2.88697 -0.00081 0.00000 0.01696 0.01697 -2.86999 D23 1.70746 -0.00018 0.00000 0.00760 0.00611 1.71357 D24 -0.45590 -0.00025 0.00000 0.00912 0.00817 -0.44773 D25 -2.48054 -0.00055 0.00000 0.00776 0.00677 -2.47377 D26 3.09110 -0.00020 0.00000 -0.03094 -0.03146 3.05963 D27 0.92773 -0.00027 0.00000 -0.02942 -0.02940 0.89833 D28 -1.09691 -0.00057 0.00000 -0.03078 -0.03080 -1.12771 D29 1.12486 0.00085 0.00000 0.04434 0.04266 1.16752 D30 -1.78728 0.00048 0.00000 0.05034 0.04938 -1.73790 D31 1.16540 0.00068 0.00000 0.08585 0.08483 1.25023 D32 -1.74674 0.00030 0.00000 0.09185 0.09155 -1.65519 D33 2.95303 0.00079 0.00000 0.00803 0.00703 2.96006 D34 0.04088 0.00042 0.00000 0.01403 0.01376 0.05464 D35 -0.58731 -0.00055 0.00000 -0.00699 -0.00731 -0.59462 D36 2.78373 -0.00092 0.00000 -0.00099 -0.00059 2.78314 D37 -0.96782 -0.00034 0.00000 -0.09821 -0.09779 -1.06561 D38 0.96378 -0.00057 0.00000 -0.10199 -0.10312 0.86066 D39 1.12865 0.00091 0.00000 -0.08419 -0.08431 1.04434 D40 3.06025 0.00068 0.00000 -0.08798 -0.08964 2.97061 D41 2.81156 0.00044 0.00000 0.04900 0.04912 2.86067 D42 -1.45242 0.00054 0.00000 0.04906 0.04922 -1.40321 D43 0.62553 0.00052 0.00000 0.03331 0.03388 0.65941 D44 1.06913 -0.00017 0.00000 0.04464 0.04473 1.11386 D45 3.08834 -0.00007 0.00000 0.04470 0.04483 3.13317 D46 -1.11690 -0.00008 0.00000 0.02895 0.02949 -1.08741 D47 0.68295 -0.00012 0.00000 0.02288 0.02253 0.70548 D48 2.70216 -0.00003 0.00000 0.02294 0.02263 2.72478 D49 -1.50308 -0.00004 0.00000 0.00719 0.00729 -1.49579 D50 -0.71962 -0.00069 0.00000 0.04032 0.04069 -0.67893 D51 1.29958 -0.00059 0.00000 0.04038 0.04079 1.34037 D52 -2.90565 -0.00061 0.00000 0.02462 0.02545 -2.88020 D53 -0.01314 -0.00066 0.00000 0.09162 0.09087 0.07773 D54 1.83982 -0.00106 0.00000 0.04307 0.04294 1.88276 D55 -0.04034 -0.00068 0.00000 0.13921 0.14025 0.09992 D56 -1.77794 0.00009 0.00000 0.10904 0.10892 -1.66901 D57 -1.86193 0.00013 0.00000 0.16461 0.16425 -1.69769 D58 -0.00897 -0.00027 0.00000 0.11606 0.11632 0.10735 D59 -1.88913 0.00011 0.00000 0.21220 0.21364 -1.67550 D60 2.65646 0.00088 0.00000 0.18203 0.18231 2.83876 D61 0.01317 -0.00065 0.00000 0.13246 0.13118 0.14435 D62 1.86613 -0.00106 0.00000 0.08390 0.08325 1.94938 D63 -0.01403 -0.00067 0.00000 0.18005 0.18057 0.16654 D64 -1.75163 0.00009 0.00000 0.14988 0.14924 -1.60239 D65 1.75128 -0.00031 0.00000 0.08531 0.08449 1.83578 D66 -2.67894 -0.00071 0.00000 0.03676 0.03657 -2.64237 D67 1.72409 -0.00033 0.00000 0.13290 0.13388 1.85797 D68 -0.01351 0.00044 0.00000 0.10273 0.10255 0.08904 D69 1.85691 -0.00093 0.00000 -0.08968 -0.09076 1.76615 D70 -1.25245 -0.00097 0.00000 -0.10820 -0.10901 -1.36146 D71 -2.78777 -0.00057 0.00000 -0.14811 -0.14809 -2.93586 D72 0.38606 -0.00061 0.00000 -0.16664 -0.16634 0.21971 D73 -0.08327 -0.00029 0.00000 -0.07048 -0.06998 -0.15325 D74 3.09055 -0.00032 0.00000 -0.08901 -0.08823 3.00232 D75 2.24295 -0.00053 0.00000 -0.09564 -0.09742 2.14553 D76 -0.86641 -0.00056 0.00000 -0.11416 -0.11567 -0.98208 D77 -1.80290 -0.00036 0.00000 -0.10389 -0.10308 -1.90598 D78 1.35306 -0.00052 0.00000 -0.14008 -0.13965 1.21341 D79 0.10513 -0.00042 0.00000 -0.09750 -0.09817 0.00695 D80 -3.02210 -0.00059 0.00000 -0.13369 -0.13474 3.12635 D81 2.80911 0.00009 0.00000 -0.04384 -0.04328 2.76582 D82 -0.31812 -0.00007 0.00000 -0.08003 -0.07985 -0.39797 D83 -2.17334 -0.00057 0.00000 -0.12885 -0.12683 -2.30017 D84 0.98262 -0.00073 0.00000 -0.16504 -0.16340 0.81922 D85 -0.09625 0.00043 0.00000 -0.03164 -0.03168 -0.12793 D86 2.06273 0.00064 0.00000 -0.03035 -0.03064 2.03209 D87 -2.17496 0.00039 0.00000 -0.03207 -0.03233 -2.20729 D88 -2.27699 0.00005 0.00000 -0.05119 -0.05092 -2.32791 D89 -0.11801 0.00027 0.00000 -0.04991 -0.04989 -0.16790 D90 1.92748 0.00001 0.00000 -0.05163 -0.05158 1.87591 D91 1.95859 0.00023 0.00000 -0.05021 -0.05004 1.90854 D92 -2.16562 0.00045 0.00000 -0.04892 -0.04901 -2.21463 D93 -0.12013 0.00019 0.00000 -0.05065 -0.05070 -0.17082 D94 0.15405 -0.00010 0.00000 0.00721 0.00608 0.16014 D95 -3.01633 -0.00007 0.00000 0.02381 0.02241 -2.99392 D96 -0.16229 0.00037 0.00000 0.05372 0.05461 -0.10769 D97 2.96657 0.00052 0.00000 0.08573 0.08709 3.05366 Item Value Threshold Converged? Maximum Force 0.013660 0.000450 NO RMS Force 0.001233 0.000300 NO Maximum Displacement 0.528188 0.001800 NO RMS Displacement 0.072965 0.001200 NO Predicted change in Energy=-1.930637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937571 -0.708603 1.490926 2 6 0 1.336455 -1.403113 0.386454 3 6 0 1.393791 1.302699 0.332432 4 6 0 0.938246 0.689382 1.443307 5 1 0 0.397291 -1.208201 2.270727 6 1 0 0.388340 1.243336 2.178987 7 6 0 -0.236321 -0.782281 -1.022505 8 1 0 0.219002 -1.408590 -1.757546 9 6 0 -0.285883 0.582830 -1.006634 10 1 0 0.046487 1.239157 -1.777840 11 1 0 1.249426 2.362427 0.205989 12 1 0 1.155191 -2.463238 0.346876 13 6 0 2.532333 0.683223 -0.457850 14 1 0 2.605490 1.112992 -1.447747 15 1 0 3.441513 0.954801 0.069772 16 6 0 2.442968 -0.872606 -0.514199 17 1 0 2.302516 -1.212001 -1.530748 18 1 0 3.380159 -1.299229 -0.173441 19 6 0 -1.344942 -1.291522 -0.184387 20 6 0 -1.347491 0.995216 -0.061864 21 8 0 -1.885362 -0.179657 0.458340 22 8 0 -1.726028 2.074734 0.273807 23 8 0 -1.758642 -2.396327 -0.012675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364299 0.000000 3 C 2.365498 2.706958 0.000000 4 C 1.398797 2.377824 1.348229 0.000000 5 H 1.072189 2.114357 3.324849 2.139645 0.000000 6 H 2.141296 3.334035 2.103384 1.072608 2.453269 7 C 2.775029 2.200960 2.973258 3.102520 3.380569 8 H 3.399838 2.417741 3.619285 3.894132 4.037193 9 C 3.066341 2.918330 2.265527 2.740813 3.796790 10 H 3.908022 3.650997 2.504498 3.387222 4.743788 11 H 3.343583 3.770866 1.076965 2.104012 4.211729 12 H 2.105932 1.076238 3.773515 3.344883 2.418829 13 C 2.877182 2.548681 1.518082 2.481038 3.947281 14 H 3.838745 3.362370 2.161768 3.364125 4.908272 15 H 3.325104 3.176683 2.093606 2.867645 4.334751 16 C 2.512697 1.522165 2.559200 2.921613 3.471777 17 H 3.353655 2.155334 3.258977 3.784375 4.252189 18 H 3.014165 2.121555 3.312339 3.539970 3.857427 19 C 2.890733 2.743758 3.807590 3.433121 3.011628 20 C 3.245869 3.627194 2.786511 2.753846 3.652436 21 O 3.052043 3.447045 3.600844 3.114186 3.090817 22 O 4.040186 4.635398 3.214459 3.222621 4.390197 23 O 3.518350 3.274966 4.872343 4.349102 3.357620 6 7 8 9 10 6 H 0.000000 7 C 3.839646 0.000000 8 H 4.749493 1.067646 0.000000 9 C 3.322503 1.366103 2.187358 0.000000 10 H 3.971569 2.176402 2.653439 1.065830 0.000000 11 H 2.426223 3.688608 4.374679 2.644730 2.577668 12 H 4.205161 2.576262 2.533244 3.631421 4.410371 13 C 3.444321 3.183078 3.378815 2.872905 2.868948 14 H 4.252758 3.442207 3.485639 2.972489 2.583288 15 H 3.722084 4.211531 4.394234 3.897499 3.875659 16 C 3.993991 2.728576 2.603693 3.131679 3.435033 17 H 4.843025 2.624627 2.105021 3.193106 3.340493 18 H 4.577066 3.750610 3.537550 4.204310 4.486744 19 C 3.874960 1.480137 2.221363 2.304537 3.298410 20 C 2.845362 2.305867 3.332795 1.479751 2.224242 21 O 3.186731 2.296822 3.293748 2.299102 3.278045 22 O 2.965044 3.473065 4.476950 2.437072 2.837120 23 O 4.760258 2.437696 2.816252 3.468768 4.426177 11 12 13 14 15 11 H 0.000000 12 H 4.828640 0.000000 13 C 2.215007 3.527651 0.000000 14 H 2.476861 4.255991 1.081642 0.000000 15 H 2.608679 4.121534 1.085702 1.739777 0.000000 16 C 3.522591 2.220345 1.559412 2.200119 2.162760 17 H 4.111178 2.531289 2.189931 2.346119 2.924724 18 H 4.253435 2.564396 2.174814 2.835979 2.267944 19 C 4.498276 2.811730 4.359778 4.794130 5.293460 20 C 2.947031 4.288518 3.912439 4.190537 4.790983 21 O 4.043856 3.804225 4.593473 5.046966 5.460181 22 O 2.990099 5.375867 4.539302 4.759280 5.291442 23 O 5.634006 2.936695 5.300403 5.781038 6.186959 16 17 18 19 20 16 C 0.000000 17 H 1.080874 0.000000 18 H 1.084643 1.735283 0.000000 19 C 3.825249 3.888825 4.725120 0.000000 20 C 4.249817 4.511316 5.256196 2.290020 0.000000 21 O 4.490039 4.749792 5.420175 1.393340 1.392927 22 O 5.166071 5.503472 6.136513 3.418603 1.192193 23 O 4.497419 4.494461 5.257066 1.192152 3.416728 21 22 23 21 O 0.000000 22 O 2.267536 0.000000 23 O 2.269700 4.480348 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 0.746704 -0.557277 1.484356 2 6 0 1.105681 -1.368824 0.448094 3 6 0 1.391524 1.309922 0.183064 4 6 0 0.865906 0.827528 1.327067 5 1 0 0.152240 -0.946330 2.287375 6 1 0 0.351325 1.482266 2.003094 7 6 0 -0.383453 -0.735673 -1.043827 8 1 0 0.030794 -1.454435 -1.715875 9 6 0 -0.318221 0.625721 -1.136503 10 1 0 0.082141 1.188295 -1.948423 11 1 0 1.339182 2.364343 -0.029795 12 1 0 0.836580 -2.410131 0.487459 13 6 0 2.488029 0.537172 -0.527645 14 1 0 2.615037 0.878493 -1.546134 15 1 0 3.407123 0.774381 -0.000629 16 6 0 2.269068 -1.005468 -0.463767 17 1 0 2.119005 -1.412724 -1.453671 18 1 0 3.160691 -1.479145 -0.067424 19 6 0 -1.546016 -1.082755 -0.196014 20 6 0 -1.358309 1.198831 -0.253652 21 8 0 -2.002501 0.117931 0.343773 22 8 0 -1.650667 2.329359 -0.013325 23 8 0 -2.054282 -2.132299 0.051676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2465960 0.8986528 0.6736895 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.3849847771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.607409111 A.U. after 17 cycles Convg = 0.4549D-08 -V/T = 2.0018 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 -0.002728601 0.000759460 0.003323859 2 6 0.006220371 -0.008071315 -0.002172018 3 6 0.008211765 0.013494245 -0.016553646 4 6 -0.004777624 -0.007777880 0.018196969 5 1 0.000103338 0.000098205 0.000160149 6 1 -0.000032469 -0.000646844 -0.000109247 7 6 -0.003855935 -0.001874111 -0.001491953 8 1 -0.004840810 0.002700905 -0.000412954 9 6 0.002276916 0.000401527 -0.005552094 10 1 0.002991044 0.001456948 0.002505170 11 1 -0.000702915 -0.002297275 0.001086899 12 1 0.001141195 0.001028581 -0.000081029 13 6 0.000319508 -0.001148189 0.000986247 14 1 -0.001749362 -0.000635896 -0.000387370 15 1 0.000047728 0.000597699 -0.000756800 16 6 -0.001336048 0.001251200 -0.000135271 17 1 0.000836457 -0.000833151 0.000007511 18 1 -0.000283002 0.000918341 0.001302410 19 6 0.001470371 -0.002672949 0.002391887 20 6 -0.002942437 0.002451159 -0.000828606 21 8 0.000039934 0.000327817 -0.000078078 22 8 -0.001058400 -0.000501892 -0.001493375 23 8 0.000648976 0.000973416 0.000091338 ------------------------------------------------------------------- Cartesian Forces: Max 0.018196969 RMS 0.004222515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019158014 RMS 0.001733916 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04328 0.00004 0.00160 0.00661 0.00792 Eigenvalues --- 0.00941 0.01096 0.01415 0.01515 0.01687 Eigenvalues --- 0.02023 0.02090 0.02238 0.02504 0.02713 Eigenvalues --- 0.03424 0.03489 0.03679 0.03897 0.04001 Eigenvalues --- 0.04264 0.04689 0.05531 0.06225 0.06577 Eigenvalues --- 0.06898 0.07345 0.07717 0.08101 0.08441 Eigenvalues --- 0.08879 0.11653 0.11901 0.12011 0.12329 Eigenvalues --- 0.14891 0.16284 0.18803 0.19668 0.21959 Eigenvalues --- 0.22539 0.23498 0.23583 0.24052 0.24837 Eigenvalues --- 0.25540 0.26790 0.27247 0.28671 0.29364 Eigenvalues --- 0.29703 0.30526 0.30642 0.30840 0.33542 Eigenvalues --- 0.35266 0.35401 0.37364 0.39165 0.44773 Eigenvalues --- 0.55864 0.85602 0.86932 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 0.43430 0.42453 0.26498 0.25256 0.21320 R5 D66 D81 D60 D8 1 0.20759 -0.14103 0.13731 0.13525 -0.13111 RFO step: Lambda0=1.538551745D-05 Lambda=-4.28677305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03760391 RMS(Int)= 0.00067465 Iteration 2 RMS(Cart)= 0.00078650 RMS(Int)= 0.00022771 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00022771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57815 0.00563 0.00000 0.00960 0.00961 2.58776 R2 2.64334 0.00034 0.00000 -0.00439 -0.00436 2.63898 R3 2.02614 0.00002 0.00000 0.00032 0.00032 2.02646 R4 4.15921 0.00311 0.00000 0.06607 0.06625 4.22546 R5 4.56887 0.00147 0.00000 0.07666 0.07661 4.64548 R6 2.03379 -0.00229 0.00000 -0.00520 -0.00512 2.02867 R7 2.87647 0.00014 0.00000 -0.00821 -0.00817 2.86830 R8 2.54778 0.01916 0.00000 0.05681 0.05682 2.60461 R9 4.28123 0.00182 0.00000 -0.07289 -0.07330 4.20792 R10 4.73282 -0.00053 0.00000 -0.11232 -0.11248 4.62034 R11 2.03517 -0.00218 0.00000 -0.00850 -0.00827 2.02690 R12 2.86876 -0.00080 0.00000 -0.00189 -0.00188 2.86688 R13 2.02694 -0.00039 0.00000 -0.00147 -0.00147 2.02547 R14 2.01756 -0.00361 0.00000 -0.01126 -0.01122 2.00634 R15 2.58156 0.00281 0.00000 0.00683 0.00633 2.58789 R16 4.86843 0.00201 0.00000 0.07227 0.07233 4.94076 R17 2.79705 -0.00006 0.00000 -0.00205 -0.00215 2.79491 R18 2.01413 -0.00012 0.00000 0.00023 0.00037 2.01450 R19 4.99781 0.00033 0.00000 -0.07717 -0.07708 4.92073 R20 2.79632 0.00149 0.00000 0.00755 0.00739 2.80371 R21 2.04401 -0.00002 0.00000 0.00031 0.00031 2.04432 R22 2.05168 -0.00018 0.00000 -0.00104 -0.00104 2.05064 R23 2.94686 0.00062 0.00000 0.00174 0.00182 2.94868 R24 2.04256 0.00015 0.00000 0.00089 0.00089 2.04344 R25 2.04968 -0.00020 0.00000 0.00034 0.00034 2.05001 R26 2.63303 0.00119 0.00000 0.00474 0.00508 2.63812 R27 2.25284 -0.00111 0.00000 -0.00155 -0.00155 2.25130 R28 2.63225 0.00115 0.00000 -0.00112 -0.00081 2.63144 R29 2.25292 -0.00054 0.00000 -0.00107 -0.00107 2.25185 A1 2.07266 0.00061 0.00000 0.00576 0.00550 2.07816 A2 2.09314 -0.00009 0.00000 -0.00018 -0.00017 2.09297 A3 2.08368 -0.00046 0.00000 -0.00128 -0.00119 2.08249 A4 1.73729 0.00124 0.00000 -0.01738 -0.01733 1.71995 A5 2.19434 0.00018 0.00000 -0.02848 -0.02844 2.16590 A6 2.07369 -0.00085 0.00000 0.00170 0.00188 2.07557 A7 2.11078 0.00032 0.00000 -0.00388 -0.00401 2.10677 A8 1.61318 -0.00168 0.00000 -0.00039 -0.00050 1.61269 A9 1.45787 0.00034 0.00000 0.00381 0.00381 1.46168 A10 1.38174 -0.00046 0.00000 0.01799 0.01774 1.39948 A11 2.03083 0.00062 0.00000 0.00604 0.00597 2.03680 A12 1.66288 0.00048 0.00000 0.02813 0.02798 1.69086 A13 2.09549 0.00050 0.00000 0.04194 0.04176 2.13725 A14 2.09332 -0.00005 0.00000 -0.00655 -0.00630 2.08702 A15 2.09060 -0.00142 0.00000 -0.00867 -0.00864 2.08197 A16 1.68977 -0.00096 0.00000 -0.01654 -0.01645 1.67332 A17 1.42420 -0.00014 0.00000 0.00102 0.00121 1.42541 A18 1.52525 -0.00027 0.00000 -0.03077 -0.03062 1.49463 A19 2.02745 0.00168 0.00000 0.01153 0.01124 2.03869 A20 2.07471 -0.00246 0.00000 -0.00320 -0.00345 2.07126 A21 2.08582 0.00064 0.00000 0.00136 0.00138 2.08720 A22 2.09835 0.00166 0.00000 -0.00112 -0.00100 2.09735 A23 1.87586 0.00051 0.00000 -0.00457 -0.00477 1.87109 A24 1.64656 -0.00068 0.00000 -0.00957 -0.00909 1.63747 A25 2.22644 -0.00016 0.00000 -0.00563 -0.00516 2.22129 A26 1.32104 0.00002 0.00000 0.00561 0.00557 1.32661 A27 2.10301 -0.00054 0.00000 0.00158 0.00175 2.10476 A28 2.29886 -0.00012 0.00000 -0.01105 -0.01138 2.28748 A29 1.88604 0.00068 0.00000 0.00421 0.00357 1.88961 A30 1.44959 -0.00008 0.00000 0.00571 0.00613 1.45572 A31 1.87286 0.00042 0.00000 0.01357 0.01321 1.88607 A32 1.63682 0.00126 0.00000 0.02499 0.02524 1.66206 A33 2.20884 0.00108 0.00000 0.00864 0.00918 2.21802 A34 2.28718 -0.00005 0.00000 0.01956 0.01895 2.30613 A35 1.88802 -0.00047 0.00000 -0.00038 -0.00112 1.88690 A36 1.30402 -0.00082 0.00000 -0.01600 -0.01587 1.28815 A37 2.11074 -0.00079 0.00000 -0.01256 -0.01240 2.09834 A38 1.50697 0.00102 0.00000 0.00239 0.00279 1.50975 A39 1.94444 -0.00076 0.00000 -0.00602 -0.00578 1.93866 A40 1.84729 0.00003 0.00000 0.00384 0.00380 1.85110 A41 1.96379 0.00074 0.00000 0.00438 0.00401 1.96781 A42 1.86369 0.00033 0.00000 0.00084 0.00079 1.86448 A43 1.94682 -0.00028 0.00000 -0.00457 -0.00460 1.94222 A44 1.89137 -0.00005 0.00000 0.00210 0.00233 1.89370 A45 1.94765 0.00214 0.00000 0.01105 0.01078 1.95844 A46 1.93113 -0.00048 0.00000 -0.00302 -0.00309 1.92803 A47 1.88088 -0.00093 0.00000 -0.00633 -0.00612 1.87475 A48 1.93340 -0.00096 0.00000 0.00344 0.00347 1.93687 A49 1.90875 -0.00034 0.00000 -0.00762 -0.00747 1.90128 A50 1.85901 0.00049 0.00000 0.00160 0.00154 1.86055 A51 1.85163 -0.00057 0.00000 0.00093 0.00033 1.85196 A52 2.29204 0.00024 0.00000 0.00207 0.00232 2.29436 A53 2.13943 0.00035 0.00000 -0.00282 -0.00257 2.13687 A54 1.85502 -0.00063 0.00000 -0.00214 -0.00280 1.85222 A55 2.29149 0.00034 0.00000 -0.00073 -0.00039 2.29109 A56 2.13647 0.00028 0.00000 0.00291 0.00324 2.13971 A57 1.92946 0.00112 0.00000 0.00340 0.00313 1.93259 D1 -1.11175 0.00061 0.00000 -0.00126 -0.00144 -1.11320 D2 -1.12230 -0.00028 0.00000 -0.01558 -0.01532 -1.13762 D3 -2.93261 -0.00015 0.00000 -0.00142 -0.00151 -2.93412 D4 0.61044 -0.00053 0.00000 -0.01372 -0.01389 0.59656 D5 1.75228 0.00080 0.00000 0.01586 0.01565 1.76793 D6 1.74173 -0.00009 0.00000 0.00154 0.00177 1.74350 D7 -0.06858 0.00004 0.00000 0.01570 0.01558 -0.05300 D8 -2.80871 -0.00034 0.00000 0.00340 0.00321 -2.80551 D9 -0.05554 0.00057 0.00000 0.03526 0.03508 -0.02046 D10 2.85160 -0.00001 0.00000 0.02103 0.02084 2.87244 D11 -2.92110 0.00032 0.00000 0.01807 0.01794 -2.90316 D12 -0.01396 -0.00026 0.00000 0.00384 0.00369 -0.01027 D13 0.90843 0.00170 0.00000 0.02961 0.02950 0.93793 D14 -1.01983 0.00112 0.00000 0.02951 0.02989 -0.98994 D15 -1.21970 0.00155 0.00000 0.03636 0.03628 -1.18342 D16 3.13522 0.00098 0.00000 0.03626 0.03667 -3.11129 D17 -0.47404 -0.00087 0.00000 -0.03074 -0.03081 -0.50485 D18 -2.63534 -0.00082 0.00000 -0.04093 -0.04085 -2.67619 D19 1.62180 -0.00061 0.00000 -0.03757 -0.03754 1.58426 D20 1.31735 -0.00040 0.00000 -0.05217 -0.05220 1.26515 D21 -0.84395 -0.00035 0.00000 -0.06236 -0.06224 -0.90619 D22 -2.86999 -0.00014 0.00000 -0.05899 -0.05893 -2.92892 D23 1.71357 -0.00087 0.00000 -0.05434 -0.05450 1.65907 D24 -0.44773 -0.00082 0.00000 -0.06454 -0.06455 -0.51227 D25 -2.47377 -0.00061 0.00000 -0.06117 -0.06123 -2.53500 D26 3.05963 -0.00092 0.00000 -0.04187 -0.04209 3.01755 D27 0.89833 -0.00087 0.00000 -0.05206 -0.05213 0.84621 D28 -1.12771 -0.00066 0.00000 -0.04869 -0.04881 -1.17652 D29 1.16752 -0.00100 0.00000 -0.01624 -0.01627 1.15125 D30 -1.73790 -0.00027 0.00000 -0.00224 -0.00226 -1.74016 D31 1.25023 -0.00095 0.00000 -0.02937 -0.02982 1.22041 D32 -1.65519 -0.00022 0.00000 -0.01536 -0.01581 -1.67100 D33 2.96006 -0.00084 0.00000 -0.00457 -0.00457 2.95549 D34 0.05464 -0.00011 0.00000 0.00943 0.00944 0.06408 D35 -0.59462 0.00013 0.00000 -0.01201 -0.01187 -0.60650 D36 2.78314 0.00085 0.00000 0.00199 0.00214 2.78528 D37 -1.06561 0.00077 0.00000 0.03771 0.03755 -1.02806 D38 0.86066 0.00080 0.00000 0.04875 0.04841 0.90907 D39 1.04434 -0.00076 0.00000 0.03135 0.03097 1.07531 D40 2.97061 -0.00072 0.00000 0.04239 0.04183 3.01244 D41 2.86067 -0.00071 0.00000 -0.03884 -0.03882 2.82185 D42 -1.40321 -0.00068 0.00000 -0.03869 -0.03864 -1.44184 D43 0.65941 -0.00031 0.00000 -0.03137 -0.03121 0.62820 D44 1.11386 -0.00038 0.00000 -0.05996 -0.05984 1.05402 D45 3.13317 -0.00035 0.00000 -0.05980 -0.05965 3.07351 D46 -1.08741 0.00001 0.00000 -0.05249 -0.05223 -1.13963 D47 0.70548 -0.00067 0.00000 -0.06605 -0.06615 0.63933 D48 2.72478 -0.00064 0.00000 -0.06589 -0.06596 2.65882 D49 -1.49579 -0.00028 0.00000 -0.05858 -0.05853 -1.55432 D50 -0.67893 -0.00015 0.00000 -0.04995 -0.04980 -0.72873 D51 1.34037 -0.00012 0.00000 -0.04979 -0.04961 1.29076 D52 -2.88020 0.00025 0.00000 -0.04248 -0.04218 -2.92238 D53 0.07773 0.00027 0.00000 -0.02923 -0.02940 0.04833 D54 1.88276 -0.00041 0.00000 -0.04776 -0.04791 1.83485 D55 0.09992 -0.00015 0.00000 -0.04929 -0.04977 0.05014 D56 -1.66901 -0.00112 0.00000 -0.06229 -0.06251 -1.73152 D57 -1.69769 -0.00021 0.00000 -0.03885 -0.03882 -1.73651 D58 0.10735 -0.00089 0.00000 -0.05738 -0.05733 0.05002 D59 -1.67550 -0.00063 0.00000 -0.05891 -0.05920 -1.73469 D60 2.83876 -0.00161 0.00000 -0.07190 -0.07193 2.76683 D61 0.14435 -0.00050 0.00000 -0.04729 -0.04699 0.09735 D62 1.94938 -0.00117 0.00000 -0.06582 -0.06550 1.88388 D63 0.16654 -0.00092 0.00000 -0.06735 -0.06737 0.09917 D64 -1.60239 -0.00189 0.00000 -0.08035 -0.08010 -1.68249 D65 1.83578 -0.00003 0.00000 -0.04012 -0.04009 1.79569 D66 -2.64237 -0.00071 0.00000 -0.05865 -0.05859 -2.70097 D67 1.85797 -0.00045 0.00000 -0.06018 -0.06046 1.79751 D68 0.08904 -0.00143 0.00000 -0.07318 -0.07319 0.01585 D69 1.76615 0.00162 0.00000 0.04864 0.04856 1.81471 D70 -1.36146 0.00060 0.00000 0.03341 0.03332 -1.32813 D71 -2.93586 0.00128 0.00000 0.05710 0.05710 -2.87876 D72 0.21971 0.00027 0.00000 0.04187 0.04187 0.26158 D73 -0.15325 0.00119 0.00000 0.05628 0.05638 -0.09687 D74 3.00232 0.00018 0.00000 0.04105 0.04114 3.04347 D75 2.14553 0.00112 0.00000 0.04698 0.04682 2.19235 D76 -0.98208 0.00011 0.00000 0.03175 0.03158 -0.95050 D77 -1.90598 0.00041 0.00000 0.04059 0.04063 -1.86535 D78 1.21341 0.00017 0.00000 0.04296 0.04296 1.25637 D79 0.00695 0.00125 0.00000 0.06432 0.06412 0.07107 D80 3.12635 0.00100 0.00000 0.06670 0.06645 -3.09039 D81 2.76582 0.00110 0.00000 0.05648 0.05650 2.82232 D82 -0.39797 0.00085 0.00000 0.05886 0.05884 -0.33913 D83 -2.30017 0.00101 0.00000 0.04248 0.04291 -2.25726 D84 0.81922 0.00077 0.00000 0.04486 0.04525 0.86447 D85 -0.12793 -0.00031 0.00000 0.04291 0.04311 -0.08482 D86 2.03209 -0.00009 0.00000 0.04948 0.04953 2.08162 D87 -2.20729 -0.00026 0.00000 0.04884 0.04891 -2.15838 D88 -2.32791 0.00035 0.00000 0.05116 0.05136 -2.27655 D89 -0.16790 0.00057 0.00000 0.05774 0.05778 -0.11012 D90 1.87591 0.00040 0.00000 0.05709 0.05716 1.93307 D91 1.90854 0.00013 0.00000 0.05149 0.05163 1.96017 D92 -2.21463 0.00035 0.00000 0.05806 0.05805 -2.15658 D93 -0.17082 0.00018 0.00000 0.05741 0.05743 -0.11339 D94 0.16014 -0.00031 0.00000 -0.01464 -0.01478 0.14536 D95 -2.99392 0.00059 0.00000 -0.00102 -0.00120 -2.99512 D96 -0.10769 -0.00053 0.00000 -0.02834 -0.02823 -0.13592 D97 3.05366 -0.00031 0.00000 -0.03041 -0.03026 3.02340 Item Value Threshold Converged? Maximum Force 0.019158 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.193523 0.001800 NO RMS Displacement 0.037603 0.001200 NO Predicted change in Energy=-2.674962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948741 -0.748727 1.498589 2 6 0 1.360873 -1.431634 0.385484 3 6 0 1.376349 1.291191 0.335444 4 6 0 0.942630 0.647538 1.474437 5 1 0 0.417069 -1.262795 2.275127 6 1 0 0.400197 1.187455 2.224825 7 6 0 -0.244698 -0.770532 -1.023368 8 1 0 0.178018 -1.396810 -1.769229 9 6 0 -0.263018 0.598646 -1.002919 10 1 0 0.107636 1.257744 -1.754331 11 1 0 1.219655 2.347206 0.231874 12 1 0 1.186009 -2.489421 0.331002 13 6 0 2.505723 0.684272 -0.475558 14 1 0 2.529874 1.094146 -1.476421 15 1 0 3.424806 0.992252 0.012282 16 6 0 2.458328 -0.875137 -0.503192 17 1 0 2.347843 -1.241163 -1.514687 18 1 0 3.402227 -1.262596 -0.134728 19 6 0 -1.341092 -1.261760 -0.160779 20 6 0 -1.362267 1.031845 -0.105567 21 8 0 -1.893359 -0.131730 0.444972 22 8 0 -1.769414 2.116972 0.171399 23 8 0 -1.750017 -2.361532 0.045524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369386 0.000000 3 C 2.386844 2.723329 0.000000 4 C 1.396488 2.384052 1.378299 0.000000 5 H 1.072358 2.118968 3.347452 2.136982 0.000000 6 H 2.139420 3.341512 2.129177 1.071832 2.450825 7 C 2.790168 2.236018 2.953788 3.108005 3.400048 8 H 3.419453 2.458281 3.618148 3.909649 4.053630 9 C 3.088902 2.947324 2.226738 2.755589 3.830544 10 H 3.913422 3.658164 2.444977 3.390355 4.762919 11 H 3.356004 3.784596 1.072589 2.123576 4.225061 12 H 2.109400 1.073526 3.785403 3.347714 2.423943 13 C 2.893949 2.555217 1.517089 2.499418 3.964822 14 H 3.840163 3.348555 2.156920 3.380291 4.908486 15 H 3.372094 3.205359 2.095226 2.901366 4.387732 16 C 2.510371 1.517841 2.562609 2.920085 3.469305 17 H 3.358543 2.149660 3.283231 3.804823 4.253358 18 H 2.991886 2.113367 3.293489 3.505373 3.836479 19 C 2.874028 2.761861 3.761421 3.396283 3.004126 20 C 3.329341 3.704774 2.785996 2.820754 3.754879 21 O 3.093271 3.504756 3.567590 3.116070 3.157033 22 O 4.166777 4.736785 3.256479 3.348481 4.541939 23 O 3.463500 3.264647 4.816701 4.283298 3.297668 6 7 8 9 10 6 H 0.000000 7 C 3.847123 0.000000 8 H 4.762379 1.061707 0.000000 9 C 3.347369 1.369453 2.182564 0.000000 10 H 3.990516 2.184570 2.655528 1.066028 0.000000 11 H 2.447118 3.666094 4.371164 2.603939 2.523594 12 H 4.209926 2.614540 2.573094 3.662674 4.421848 13 C 3.460997 3.159330 3.379748 2.819818 2.777580 14 H 4.271236 3.373505 3.438288 2.875757 2.443611 15 H 3.752561 4.200624 4.407157 3.845206 3.767628 16 C 3.991524 2.754609 2.659850 3.134882 3.411785 17 H 4.865743 2.680328 2.190241 3.234718 3.364593 18 H 4.536785 3.785745 3.617337 4.201428 4.453038 19 C 3.836906 1.479002 2.216539 2.309232 3.314532 20 C 2.925957 2.310818 3.322440 1.483661 2.220376 21 O 3.188813 2.298298 3.285379 2.299532 3.282005 22 O 3.128542 3.477054 4.461523 2.439993 2.823124 23 O 4.687012 2.437170 2.818037 3.474629 4.448540 11 12 13 14 15 11 H 0.000000 12 H 4.837759 0.000000 13 C 2.218058 3.530512 0.000000 14 H 2.491005 4.232577 1.081808 0.000000 15 H 2.597463 4.151607 1.085151 1.739978 0.000000 16 C 3.529607 2.218240 1.560374 2.197810 2.164933 17 H 4.147249 2.512882 2.193631 2.342706 2.911980 18 H 4.234228 2.575583 2.170295 2.848749 2.259748 19 C 4.442549 2.852234 4.322513 4.718643 5.274876 20 C 2.917253 4.368479 3.901160 4.126971 4.788687 21 O 3.985146 3.879975 4.567840 4.975894 5.452838 22 O 2.998533 5.475295 4.554995 4.716499 5.316976 23 O 5.570089 2.952643 5.259256 5.707495 6.166666 16 17 18 19 20 16 C 0.000000 17 H 1.081344 0.000000 18 H 1.084821 1.736800 0.000000 19 C 3.834360 3.929597 4.743391 0.000000 20 C 4.288546 4.573521 5.288261 2.294367 0.000000 21 O 4.515401 4.801968 5.445929 1.396030 1.392501 22 O 5.223178 5.574205 6.185553 3.421934 1.191629 23 O 4.496735 4.525698 5.271221 1.191334 3.418798 21 22 23 21 O 0.000000 22 O 2.268670 0.000000 23 O 2.269828 4.480314 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 0.800602 -0.630707 1.465349 2 6 0 1.209905 -1.360636 0.381425 3 6 0 1.301710 1.357661 0.243749 4 6 0 0.833617 0.763669 1.396038 5 1 0 0.243523 -1.104413 2.249707 6 1 0 0.295431 1.342430 2.120066 7 6 0 -0.355841 -0.702415 -1.072865 8 1 0 0.060223 -1.364046 -1.791445 9 6 0 -0.336436 0.666688 -1.096920 10 1 0 0.063364 1.290506 -1.863358 11 1 0 1.175934 2.413604 0.103712 12 1 0 1.006557 -2.414476 0.358407 13 6 0 2.425577 0.693968 -0.529551 14 1 0 2.475786 1.070081 -1.542629 15 1 0 3.345599 0.992555 -0.037658 16 6 0 2.335313 -0.863637 -0.507559 17 1 0 2.229564 -1.259396 -1.508307 18 1 0 3.262580 -1.264439 -0.112125 19 6 0 -1.477993 -1.135087 -0.212042 20 6 0 -1.436284 1.158821 -0.231247 21 8 0 -2.007502 0.028791 0.348236 22 8 0 -1.817166 2.263126 0.004167 23 8 0 -1.920280 -2.215961 0.023268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2375683 0.8938733 0.6714169 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4807228462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609751182 A.U. after 15 cycles Convg = 0.8546D-08 -V/T = 2.0019 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 -0.000990696 0.001232876 0.000859470 2 6 0.000708983 -0.000659461 -0.001199125 3 6 -0.003327675 -0.005455426 0.006034103 4 6 0.002829062 0.002795809 -0.005357699 5 1 0.000081773 -0.000036225 -0.000031099 6 1 0.000076736 0.000267873 0.000059770 7 6 -0.001521824 0.000883754 0.003577237 8 1 -0.000438534 -0.000925622 -0.002247581 9 6 0.001082428 0.001702344 -0.001809846 10 1 0.000477163 -0.000515998 0.000077886 11 1 -0.000252889 0.000869833 0.000749453 12 1 0.000542696 -0.000557093 -0.000315182 13 6 0.000454146 0.000217195 0.000795562 14 1 -0.000987447 -0.000353385 -0.000235391 15 1 0.000409817 0.000218053 -0.000746527 16 6 -0.000064398 0.000322890 -0.000381689 17 1 0.000724061 -0.000249081 0.000048438 18 1 -0.000064840 0.000424919 0.000653242 19 6 -0.000963602 0.001273837 -0.001030678 20 6 0.001056084 -0.000578407 0.000199699 21 8 0.000247750 -0.000141674 0.000119630 22 8 -0.000442169 0.000126827 -0.000626280 23 8 0.000363375 -0.000863837 0.000806607 ------------------------------------------------------------------- Cartesian Forces: Max 0.006034103 RMS 0.001574262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006222363 RMS 0.000569192 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 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 --- -0.04314 0.00027 0.00145 0.00621 0.00796 Eigenvalues --- 0.00974 0.01082 0.01412 0.01527 0.01688 Eigenvalues --- 0.02018 0.02099 0.02232 0.02512 0.02713 Eigenvalues --- 0.03431 0.03513 0.03696 0.03907 0.04005 Eigenvalues --- 0.04264 0.04689 0.05546 0.06265 0.06589 Eigenvalues --- 0.06917 0.07354 0.07719 0.08111 0.08452 Eigenvalues --- 0.08888 0.11696 0.11901 0.12050 0.12304 Eigenvalues --- 0.14954 0.16295 0.18838 0.19672 0.21960 Eigenvalues --- 0.22556 0.23508 0.23676 0.24070 0.24872 Eigenvalues --- 0.25630 0.26977 0.27370 0.28687 0.29364 Eigenvalues --- 0.29704 0.30530 0.30644 0.30852 0.33621 Eigenvalues --- 0.35271 0.35403 0.37364 0.39515 0.44811 Eigenvalues --- 0.55907 0.85604 0.86940 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.42894 -0.42754 -0.26908 -0.24362 -0.21113 R10 D66 D81 D60 D8 1 -0.19616 0.14569 -0.13968 -0.13567 0.13201 RFO step: Lambda0=9.698444115D-07 Lambda=-2.01163263D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06000646 RMS(Int)= 0.00219431 Iteration 2 RMS(Cart)= 0.00240569 RMS(Int)= 0.00094794 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00094793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58776 0.00100 0.00000 0.01350 0.01399 2.60175 R2 2.63898 -0.00006 0.00000 -0.00204 -0.00145 2.63753 R3 2.02646 -0.00005 0.00000 -0.00087 -0.00087 2.02559 R4 4.22546 -0.00013 0.00000 0.00258 0.00103 4.22649 R5 4.64548 0.00062 0.00000 0.01654 0.01693 4.66241 R6 2.02867 0.00044 0.00000 0.00119 0.00255 2.03122 R7 2.86830 -0.00012 0.00000 0.00006 0.00007 2.86837 R8 2.60461 -0.00622 0.00000 -0.05052 -0.05043 2.55417 R9 4.20792 -0.00029 0.00000 0.00327 0.00151 4.20944 R10 4.62034 0.00017 0.00000 0.04469 0.04477 4.66511 R11 2.02690 0.00089 0.00000 0.00829 0.00994 2.03684 R12 2.86688 0.00007 0.00000 0.00248 0.00245 2.86933 R13 2.02547 0.00014 0.00000 0.00156 0.00156 2.02703 R14 2.00634 0.00173 0.00000 0.01793 0.01883 2.02517 R15 2.58789 0.00001 0.00000 0.00326 0.00286 2.59075 R16 4.94076 0.00022 0.00000 0.03166 0.03179 4.97255 R17 2.79491 0.00009 0.00000 0.00488 0.00493 2.79983 R18 2.01450 -0.00049 0.00000 -0.00744 -0.00631 2.00820 R19 4.92073 -0.00006 0.00000 0.01346 0.01334 4.93407 R20 2.80371 -0.00075 0.00000 -0.01286 -0.01281 2.79090 R21 2.04432 0.00006 0.00000 -0.00024 -0.00024 2.04408 R22 2.05064 0.00007 0.00000 -0.00037 -0.00037 2.05027 R23 2.94868 -0.00055 0.00000 -0.00143 -0.00146 2.94722 R24 2.04344 -0.00003 0.00000 0.00087 0.00087 2.04432 R25 2.05001 0.00001 0.00000 0.00047 0.00047 2.05048 R26 2.63812 -0.00030 0.00000 -0.00634 -0.00647 2.63164 R27 2.25130 0.00081 0.00000 0.00214 0.00214 2.25343 R28 2.63144 -0.00007 0.00000 0.00418 0.00406 2.63550 R29 2.25185 0.00012 0.00000 0.00057 0.00057 2.25242 A1 2.07816 -0.00036 0.00000 -0.00223 -0.00265 2.07551 A2 2.09297 0.00014 0.00000 -0.00179 -0.00162 2.09135 A3 2.08249 0.00024 0.00000 0.00679 0.00681 2.08930 A4 1.71995 -0.00053 0.00000 -0.01941 -0.01935 1.70060 A5 2.16590 -0.00017 0.00000 -0.01873 -0.02023 2.14566 A6 2.07557 0.00045 0.00000 0.00422 0.00432 2.07989 A7 2.10677 -0.00062 0.00000 -0.00905 -0.00872 2.09805 A8 1.61269 0.00051 0.00000 0.02036 0.01916 1.63185 A9 1.46168 -0.00009 0.00000 -0.01588 -0.01518 1.44650 A10 1.39948 0.00035 0.00000 0.05134 0.05147 1.45095 A11 2.03680 0.00015 0.00000 -0.00164 -0.00200 2.03480 A12 1.69086 0.00052 0.00000 0.04035 0.04084 1.73170 A13 2.13725 0.00039 0.00000 0.04106 0.03915 2.17640 A14 2.08702 -0.00034 0.00000 -0.00864 -0.00904 2.07798 A15 2.08197 0.00055 0.00000 0.02212 0.02290 2.10487 A16 1.67332 -0.00012 0.00000 -0.04981 -0.05166 1.62166 A17 1.42541 0.00007 0.00000 0.04084 0.04114 1.46655 A18 1.49463 -0.00036 0.00000 -0.09169 -0.09140 1.40323 A19 2.03869 -0.00031 0.00000 -0.01147 -0.01156 2.02714 A20 2.07126 0.00079 0.00000 0.00464 0.00386 2.07512 A21 2.08720 -0.00018 0.00000 -0.00269 -0.00251 2.08469 A22 2.09735 -0.00060 0.00000 -0.00109 -0.00067 2.09668 A23 1.87109 -0.00029 0.00000 0.00460 0.00229 1.87338 A24 1.63747 0.00035 0.00000 0.03378 0.03460 1.67207 A25 2.22129 0.00005 0.00000 -0.01054 -0.00943 2.21186 A26 1.32661 0.00002 0.00000 -0.02385 -0.02271 1.30390 A27 2.10476 0.00005 0.00000 -0.00235 -0.00408 2.10069 A28 2.28748 -0.00022 0.00000 0.00530 0.00098 2.28846 A29 1.88961 -0.00012 0.00000 -0.00242 -0.00245 1.88716 A30 1.45572 0.00026 0.00000 0.06326 0.06419 1.51991 A31 1.88607 -0.00006 0.00000 -0.00533 -0.00791 1.87816 A32 1.66206 -0.00020 0.00000 -0.03152 -0.03065 1.63140 A33 2.21802 -0.00037 0.00000 -0.00927 -0.00761 2.21041 A34 2.30613 0.00015 0.00000 -0.00478 -0.00949 2.29664 A35 1.88690 0.00002 0.00000 0.00117 0.00097 1.88787 A36 1.28815 0.00033 0.00000 0.05558 0.05651 1.34465 A37 2.09834 0.00032 0.00000 0.01201 0.01079 2.10912 A38 1.50975 -0.00027 0.00000 -0.06186 -0.06078 1.44897 A39 1.93866 -0.00006 0.00000 -0.01151 -0.01132 1.92734 A40 1.85110 0.00001 0.00000 0.01910 0.01930 1.87040 A41 1.96781 0.00021 0.00000 -0.00645 -0.00724 1.96057 A42 1.86448 0.00007 0.00000 0.00038 0.00034 1.86482 A43 1.94222 -0.00016 0.00000 -0.00465 -0.00535 1.93687 A44 1.89370 -0.00007 0.00000 0.00520 0.00618 1.89988 A45 1.95844 -0.00058 0.00000 0.00338 0.00286 1.96130 A46 1.92803 0.00006 0.00000 0.00340 0.00356 1.93160 A47 1.87475 0.00040 0.00000 -0.00960 -0.00947 1.86529 A48 1.93687 0.00043 0.00000 0.00357 0.00298 1.93985 A49 1.90128 -0.00019 0.00000 -0.00384 -0.00295 1.89833 A50 1.86055 -0.00009 0.00000 0.00245 0.00237 1.86293 A51 1.85196 0.00000 0.00000 0.00027 0.00004 1.85200 A52 2.29436 -0.00007 0.00000 -0.00226 -0.00230 2.29205 A53 2.13687 0.00008 0.00000 0.00202 0.00191 2.13877 A54 1.85222 0.00022 0.00000 0.00150 0.00129 1.85351 A55 2.29109 -0.00025 0.00000 0.00071 0.00071 2.29180 A56 2.13971 0.00004 0.00000 -0.00184 -0.00183 2.13788 A57 1.93259 -0.00011 0.00000 -0.00113 -0.00096 1.93163 D1 -1.11320 -0.00022 0.00000 -0.01665 -0.01519 -1.12839 D2 -1.13762 0.00002 0.00000 -0.05820 -0.05701 -1.19463 D3 -2.93412 -0.00010 0.00000 -0.02578 -0.02496 -2.95908 D4 0.59656 -0.00009 0.00000 -0.00666 -0.00641 0.59015 D5 1.76793 -0.00010 0.00000 -0.00366 -0.00300 1.76493 D6 1.74350 0.00014 0.00000 -0.04522 -0.04482 1.69868 D7 -0.05300 0.00002 0.00000 -0.01280 -0.01276 -0.06577 D8 -2.80551 0.00004 0.00000 0.00633 0.00579 -2.79972 D9 -0.02046 0.00014 0.00000 0.01240 0.01235 -0.00811 D10 2.87244 0.00011 0.00000 0.01611 0.01531 2.88774 D11 -2.90316 0.00003 0.00000 0.00078 0.00144 -2.90172 D12 -0.01027 0.00001 0.00000 0.00449 0.00440 -0.00587 D13 0.93793 -0.00049 0.00000 0.08891 0.08929 1.02722 D14 -0.98994 -0.00043 0.00000 0.07863 0.07882 -0.91112 D15 -1.18342 0.00011 0.00000 0.09678 0.09725 -1.08617 D16 -3.11129 0.00017 0.00000 0.08649 0.08678 -3.02451 D17 -0.50485 0.00029 0.00000 -0.02529 -0.02573 -0.53058 D18 -2.67619 0.00012 0.00000 -0.03498 -0.03446 -2.71065 D19 1.58426 -0.00003 0.00000 -0.03425 -0.03379 1.55047 D20 1.26515 -0.00011 0.00000 -0.03704 -0.03820 1.22695 D21 -0.90619 -0.00029 0.00000 -0.04673 -0.04693 -0.95312 D22 -2.92892 -0.00043 0.00000 -0.04600 -0.04626 -2.97518 D23 1.65907 0.00019 0.00000 -0.01833 -0.02012 1.63895 D24 -0.51227 0.00001 0.00000 -0.02801 -0.02884 -0.54112 D25 -2.53500 -0.00013 0.00000 -0.02728 -0.02817 -2.56318 D26 3.01755 0.00024 0.00000 -0.00788 -0.00906 3.00849 D27 0.84621 0.00006 0.00000 -0.01756 -0.01778 0.82842 D28 -1.17652 -0.00008 0.00000 -0.01684 -0.01711 -1.19364 D29 1.15125 0.00007 0.00000 -0.02275 -0.02413 1.12711 D30 -1.74016 0.00003 0.00000 -0.02626 -0.02685 -1.76701 D31 1.22041 0.00000 0.00000 -0.07350 -0.07508 1.14533 D32 -1.67100 -0.00003 0.00000 -0.07701 -0.07779 -1.74879 D33 2.95549 0.00011 0.00000 0.00388 0.00296 2.95845 D34 0.06408 0.00008 0.00000 0.00037 0.00024 0.06432 D35 -0.60650 -0.00023 0.00000 0.00647 0.00635 -0.60015 D36 2.78528 -0.00026 0.00000 0.00296 0.00363 2.78891 D37 -1.02806 -0.00016 0.00000 0.09925 0.09944 -0.92862 D38 0.90907 -0.00023 0.00000 0.08720 0.08745 0.99652 D39 1.07531 0.00048 0.00000 0.11961 0.11915 1.19446 D40 3.01244 0.00041 0.00000 0.10757 0.10716 3.11960 D41 2.82185 0.00014 0.00000 -0.06045 -0.06112 2.76073 D42 -1.44184 0.00020 0.00000 -0.05499 -0.05564 -1.49748 D43 0.62820 0.00024 0.00000 -0.04012 -0.03985 0.58835 D44 1.05402 -0.00052 0.00000 -0.08282 -0.08230 0.97172 D45 3.07351 -0.00045 0.00000 -0.07736 -0.07681 2.99670 D46 -1.13963 -0.00041 0.00000 -0.06249 -0.06102 -1.20066 D47 0.63933 -0.00027 0.00000 -0.05784 -0.05678 0.58255 D48 2.65882 -0.00020 0.00000 -0.05238 -0.05129 2.60753 D49 -1.55432 -0.00016 0.00000 -0.03752 -0.03550 -1.58983 D50 -0.72873 -0.00021 0.00000 -0.05755 -0.05755 -0.78628 D51 1.29076 -0.00014 0.00000 -0.05209 -0.05206 1.23870 D52 -2.92238 -0.00011 0.00000 -0.03722 -0.03627 -2.95865 D53 0.04833 -0.00057 0.00000 -0.11128 -0.11131 -0.06299 D54 1.83485 -0.00034 0.00000 -0.08745 -0.08777 1.74708 D55 0.05014 -0.00063 0.00000 -0.16503 -0.16451 -0.11437 D56 -1.73152 -0.00033 0.00000 -0.07409 -0.07415 -1.80567 D57 -1.73651 -0.00037 0.00000 -0.11507 -0.11463 -1.85114 D58 0.05002 -0.00014 0.00000 -0.09124 -0.09109 -0.04107 D59 -1.73469 -0.00043 0.00000 -0.16882 -0.16783 -1.90252 D60 2.76683 -0.00013 0.00000 -0.07788 -0.07747 2.68936 D61 0.09735 -0.00050 0.00000 -0.16126 -0.16145 -0.06409 D62 1.88388 -0.00027 0.00000 -0.13743 -0.13790 1.74597 D63 0.09917 -0.00056 0.00000 -0.21501 -0.21464 -0.11548 D64 -1.68249 -0.00026 0.00000 -0.12407 -0.12428 -1.80678 D65 1.79569 -0.00034 0.00000 -0.07265 -0.07259 1.72310 D66 -2.70097 -0.00011 0.00000 -0.04882 -0.04905 -2.75001 D67 1.79751 -0.00040 0.00000 -0.12640 -0.12579 1.67172 D68 0.01585 -0.00010 0.00000 -0.03546 -0.03543 -0.01958 D69 1.81471 -0.00016 0.00000 0.04162 0.04025 1.85496 D70 -1.32813 0.00021 0.00000 0.07147 0.07048 -1.25765 D71 -2.87876 0.00006 0.00000 0.06577 0.06546 -2.81330 D72 0.26158 0.00043 0.00000 0.09562 0.09569 0.35727 D73 -0.09687 0.00004 0.00000 0.02453 0.02514 -0.07173 D74 3.04347 0.00041 0.00000 0.05438 0.05537 3.09884 D75 2.19235 -0.00012 0.00000 0.05117 0.04929 2.24164 D76 -0.95050 0.00025 0.00000 0.08102 0.07952 -0.87097 D77 -1.86535 0.00026 0.00000 0.05102 0.05258 -1.81277 D78 1.25637 0.00043 0.00000 0.07297 0.07403 1.33041 D79 0.07107 0.00012 0.00000 0.03340 0.03272 0.10379 D80 -3.09039 0.00029 0.00000 0.05535 0.05417 -3.03622 D81 2.82232 -0.00007 0.00000 0.03979 0.04029 2.86261 D82 -0.33913 0.00011 0.00000 0.06174 0.06174 -0.27739 D83 -2.25726 0.00006 0.00000 0.06256 0.06459 -2.19267 D84 0.86447 0.00023 0.00000 0.08450 0.08604 0.95051 D85 -0.08482 0.00038 0.00000 0.05324 0.05324 -0.03158 D86 2.08162 0.00035 0.00000 0.06288 0.06234 2.14395 D87 -2.15838 0.00037 0.00000 0.06561 0.06517 -2.09321 D88 -2.27655 0.00043 0.00000 0.07731 0.07787 -2.19868 D89 -0.11012 0.00040 0.00000 0.08695 0.08697 -0.02315 D90 1.93307 0.00042 0.00000 0.08968 0.08980 2.02287 D91 1.96017 0.00048 0.00000 0.07636 0.07680 2.03697 D92 -2.15658 0.00045 0.00000 0.08599 0.08589 -2.07069 D93 -0.11339 0.00047 0.00000 0.08873 0.08872 -0.02467 D94 0.14536 0.00002 0.00000 -0.00314 -0.00432 0.14104 D95 -2.99512 -0.00031 0.00000 -0.02964 -0.03124 -3.02636 D96 -0.13592 -0.00010 0.00000 -0.01807 -0.01694 -0.15286 D97 3.02340 -0.00025 0.00000 -0.03768 -0.03608 2.98732 Item Value Threshold Converged? Maximum Force 0.006222 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.312729 0.001800 NO RMS Displacement 0.060541 0.001200 NO Predicted change in Energy=-1.551932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961875 -0.804182 1.492493 2 6 0 1.388215 -1.458109 0.358402 3 6 0 1.345399 1.256022 0.394082 4 6 0 0.939097 0.591341 1.498604 5 1 0 0.444918 -1.347262 2.258510 6 1 0 0.398600 1.106510 2.268709 7 6 0 -0.258481 -0.787860 -0.998566 8 1 0 0.112032 -1.452560 -1.753137 9 6 0 -0.231354 0.582520 -1.027950 10 1 0 0.192593 1.192406 -1.787963 11 1 0 1.171240 2.317668 0.328254 12 1 0 1.249875 -2.521412 0.283514 13 6 0 2.467464 0.707250 -0.469234 14 1 0 2.412155 1.120029 -1.467527 15 1 0 3.401344 1.051956 -0.037752 16 6 0 2.475949 -0.851810 -0.509462 17 1 0 2.401616 -1.216387 -1.525269 18 1 0 3.424369 -1.205919 -0.118978 19 6 0 -1.366160 -1.208002 -0.108795 20 6 0 -1.334010 1.083138 -0.182546 21 8 0 -1.893951 -0.037500 0.430381 22 8 0 -1.742234 2.187011 0.005910 23 8 0 -1.778439 -2.289418 0.178501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376789 0.000000 3 C 2.366017 2.714703 0.000000 4 C 1.395723 2.387889 1.351610 0.000000 5 H 1.071897 2.124266 3.326266 2.140059 0.000000 6 H 2.137880 3.347518 2.105471 1.072658 2.454230 7 C 2.773970 2.236561 2.947771 3.093905 3.378793 8 H 3.417125 2.467240 3.669899 3.928790 4.026812 9 C 3.114381 2.951126 2.227539 2.784512 3.870687 10 H 3.916573 3.614087 2.468669 3.423459 4.784091 11 H 3.338448 3.782126 1.077848 2.098526 4.205371 12 H 2.119776 1.074876 3.780258 3.355929 2.434583 13 C 2.898206 2.557057 1.518386 2.494340 3.968917 14 H 3.816755 3.321034 2.149896 3.353707 4.882715 15 H 3.426063 3.241921 2.110695 2.938574 4.446293 16 C 2.510481 1.517877 2.556851 2.911517 3.468751 17 H 3.368925 2.152587 3.303378 3.814532 4.261782 18 H 2.970204 2.106517 3.262898 3.467463 3.814389 19 C 2.854284 2.804890 3.698223 3.337001 2.983878 20 C 3.411571 3.763120 2.746201 2.869694 3.876878 21 O 3.141914 3.577139 3.488252 3.092362 3.244663 22 O 4.297601 4.817766 3.248215 3.458878 4.727466 23 O 3.382576 3.278893 4.730220 4.174500 3.187070 6 7 8 9 10 6 H 0.000000 7 C 3.833468 0.000000 8 H 4.775584 1.071674 0.000000 9 C 3.396964 1.370963 2.187547 0.000000 10 H 4.062807 2.179006 2.646422 1.062691 0.000000 11 H 2.414382 3.667268 4.434944 2.610996 2.588887 12 H 4.222260 2.631362 2.566140 3.680811 4.381929 13 C 3.454843 3.153779 3.444016 2.758866 2.673847 14 H 4.244296 3.315458 3.462709 2.733182 2.243740 15 H 3.786715 4.207423 4.476016 3.794385 3.657737 16 C 3.983544 2.778564 2.737833 3.107349 3.320706 17 H 4.878749 2.745390 2.312984 3.227371 3.278883 18 H 4.494848 3.809440 3.701740 4.170019 4.356816 19 C 3.758173 1.481608 2.224572 2.310541 3.318324 20 C 3.001855 2.307224 3.314749 1.476880 2.218067 21 O 3.153410 2.297757 3.285440 2.296819 3.284415 22 O 3.297107 3.472802 4.447362 2.434341 2.819712 23 O 4.543214 2.439351 2.829388 3.478077 4.458143 11 12 13 14 15 11 H 0.000000 12 H 4.839925 0.000000 13 C 2.215768 3.531772 0.000000 14 H 2.489787 4.204418 1.081681 0.000000 15 H 2.590241 4.183418 1.084956 1.739938 0.000000 16 C 3.528402 2.218026 1.559602 2.193195 2.168684 17 H 4.175993 2.510238 2.195433 2.337153 2.890941 18 H 4.206218 2.573120 2.167617 2.872838 2.259453 19 C 4.365749 2.953403 4.300556 4.641287 5.276509 20 C 2.839236 4.459422 3.830756 3.960592 4.737670 21 O 3.866864 4.009367 4.515074 4.846078 5.426436 22 O 2.934163 5.585609 4.487429 4.535242 5.267509 23 O 5.472501 3.039002 5.237105 5.647549 6.167795 16 17 18 19 20 16 C 0.000000 17 H 1.081807 0.000000 18 H 1.085068 1.738904 0.000000 19 C 3.879331 4.025246 4.790540 0.000000 20 C 4.285637 4.587551 5.280719 2.292552 0.000000 21 O 4.543394 4.864795 5.472798 1.392605 1.394647 22 O 5.224281 5.576659 6.182343 3.417705 1.191931 23 O 4.543107 4.639729 5.322751 1.192465 3.420819 21 22 23 21 O 0.000000 22 O 2.269723 0.000000 23 O 2.268903 4.479901 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 -0.856607 0.758462 1.408732 2 6 0 -1.304226 1.363605 0.255915 3 6 0 -1.207603 -1.346236 0.386439 4 6 0 -0.806255 -0.635272 1.463611 5 1 0 -0.344758 1.338150 2.150982 6 1 0 -0.249962 -1.112373 2.246879 7 6 0 0.345191 0.678123 -1.090095 8 1 0 -0.043991 1.308489 -1.864473 9 6 0 0.344888 -0.692710 -1.071163 10 1 0 -0.072609 -1.337129 -1.805828 11 1 0 -1.013029 -2.405954 0.356477 12 1 0 -1.187455 2.426098 0.142644 13 6 0 -2.346695 -0.850158 -0.486415 14 1 0 -2.290711 -1.296702 -1.470030 15 1 0 -3.270343 -1.197550 -0.035500 16 6 0 -2.386238 0.706055 -0.581242 17 1 0 -2.326703 1.035992 -1.609786 18 1 0 -3.338517 1.055185 -0.195696 19 6 0 1.450981 1.150825 -0.224679 20 6 0 1.463491 -1.141682 -0.217741 21 8 0 2.005775 0.010537 0.350905 22 8 0 1.894812 -2.230079 0.005987 23 8 0 1.843978 2.249508 0.021129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356584 0.8946571 0.6731329 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7851333116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609659603 A.U. after 16 cycles Convg = 0.9367D-08 -V/T = 2.0019 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 0.002026828 -0.005857386 -0.004811834 2 6 -0.002450759 0.003078933 0.005073538 3 6 0.007776997 0.015089027 -0.014916328 4 6 -0.006263638 -0.008203276 0.013932940 5 1 -0.000211876 -0.000042661 0.000042947 6 1 0.000011898 -0.000529657 0.000088459 7 6 0.001528863 -0.001802825 -0.005115899 8 1 -0.000696570 0.002753328 0.004234072 9 6 -0.001667789 -0.004239650 0.000479728 10 1 -0.000003951 0.001384335 -0.000939648 11 1 0.000297250 -0.002502313 -0.000362371 12 1 -0.000415152 0.000793527 -0.000031115 13 6 0.000006528 -0.000771406 -0.000561291 14 1 0.000764335 -0.000040429 0.000265138 15 1 -0.000346870 0.000159103 0.000382858 16 6 0.000477006 -0.000163478 0.000280222 17 1 0.000024192 -0.000086645 0.000089778 18 1 0.000004698 -0.000051211 -0.000053902 19 6 0.001446650 -0.002071945 0.002782847 20 6 -0.002139031 0.001369619 -0.000301364 21 8 -0.000319953 0.000216790 0.000156373 22 8 0.000491812 -0.000071897 0.000828385 23 8 -0.000341468 0.001590119 -0.001543534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015089027 RMS 0.003867907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016532874 RMS 0.001508542 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 18 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 --- -0.04313 -0.00457 0.00200 0.00509 0.00767 Eigenvalues --- 0.01028 0.01077 0.01405 0.01588 0.01740 Eigenvalues --- 0.02029 0.02083 0.02272 0.02542 0.02726 Eigenvalues --- 0.03437 0.03522 0.03694 0.03999 0.04025 Eigenvalues --- 0.04263 0.04700 0.05543 0.06421 0.06651 Eigenvalues --- 0.06932 0.07322 0.07734 0.08119 0.08489 Eigenvalues --- 0.08903 0.11774 0.11912 0.12104 0.12322 Eigenvalues --- 0.15177 0.16303 0.18870 0.19782 0.22009 Eigenvalues --- 0.22647 0.23520 0.23932 0.24099 0.24947 Eigenvalues --- 0.26169 0.27138 0.28581 0.28912 0.29364 Eigenvalues --- 0.29717 0.30533 0.30645 0.30902 0.33852 Eigenvalues --- 0.35277 0.35427 0.37357 0.40165 0.44880 Eigenvalues --- 0.55997 0.85608 0.86946 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43278 -0.42441 -0.27383 -0.23967 -0.21461 R10 D66 D81 D60 D8 1 -0.19309 0.14606 -0.13911 -0.13407 0.13223 RFO step: Lambda0=5.532448699D-07 Lambda=-5.42411333D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.05017980 RMS(Int)= 0.00172091 Iteration 2 RMS(Cart)= 0.00194022 RMS(Int)= 0.00046270 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00046270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60175 -0.00539 0.00000 -0.08145 -0.08190 2.51986 R2 2.63753 0.00083 0.00000 0.00958 0.00889 2.64642 R3 2.02559 0.00015 0.00000 0.00165 0.00165 2.02724 R4 4.22649 0.00079 0.00000 0.03747 0.03665 4.26314 R5 4.66241 -0.00078 0.00000 -0.09910 -0.09889 4.56352 R6 2.03122 -0.00096 0.00000 0.00729 0.00754 2.03876 R7 2.86837 0.00135 0.00000 0.00665 0.00672 2.87509 R8 2.55417 0.01653 0.00000 0.09213 0.09192 2.64609 R9 4.20944 0.00076 0.00000 -0.05608 -0.05575 4.15369 R10 4.66511 0.00019 0.00000 -0.14527 -0.14556 4.51955 R11 2.03684 -0.00237 0.00000 -0.01834 -0.01831 2.01853 R12 2.86933 -0.00017 0.00000 -0.00532 -0.00499 2.86434 R13 2.02703 -0.00020 0.00000 -0.00108 -0.00108 2.02595 R14 2.02517 -0.00426 0.00000 -0.02912 -0.02876 1.99641 R15 2.59075 -0.00036 0.00000 -0.02650 -0.02624 2.56450 R16 4.97255 0.00008 0.00000 0.00452 0.00453 4.97709 R17 2.79983 0.00017 0.00000 -0.00411 -0.00397 2.79586 R18 2.00820 0.00192 0.00000 0.01326 0.01337 2.02157 R19 4.93407 0.00000 0.00000 -0.11275 -0.11249 4.82158 R20 2.79090 0.00187 0.00000 0.01293 0.01284 2.80374 R21 2.04408 -0.00030 0.00000 -0.00070 -0.00070 2.04338 R22 2.05027 -0.00010 0.00000 -0.00169 -0.00169 2.04858 R23 2.94722 0.00076 0.00000 0.00252 0.00305 2.95027 R24 2.04432 -0.00006 0.00000 -0.00063 -0.00063 2.04369 R25 2.05048 0.00000 0.00000 0.00059 0.00059 2.05107 R26 2.63164 0.00064 0.00000 0.00472 0.00472 2.63637 R27 2.25343 -0.00170 0.00000 -0.00312 -0.00312 2.25031 R28 2.63550 0.00038 0.00000 -0.00112 -0.00128 2.63422 R29 2.25242 -0.00010 0.00000 -0.00098 -0.00098 2.25144 A1 2.07551 0.00120 0.00000 -0.00051 -0.00113 2.07438 A2 2.09135 -0.00061 0.00000 0.00981 0.01013 2.10148 A3 2.08930 -0.00057 0.00000 -0.00779 -0.00749 2.08181 A4 1.70060 0.00101 0.00000 -0.01734 -0.01682 1.68378 A5 2.14566 -0.00004 0.00000 -0.01553 -0.01600 2.12966 A6 2.07989 -0.00096 0.00000 0.02534 0.02519 2.10508 A7 2.09805 0.00158 0.00000 0.00777 0.00750 2.10555 A8 1.63185 -0.00066 0.00000 0.02919 0.02825 1.66010 A9 1.44650 0.00012 0.00000 -0.03172 -0.03096 1.41555 A10 1.45095 -0.00012 0.00000 0.02792 0.02788 1.47883 A11 2.03480 -0.00072 0.00000 -0.03015 -0.02965 2.00516 A12 1.73170 -0.00177 0.00000 -0.00751 -0.00716 1.72454 A13 2.17640 -0.00133 0.00000 0.01081 0.01106 2.18746 A14 2.07798 0.00088 0.00000 0.00023 0.00007 2.07805 A15 2.10487 -0.00181 0.00000 -0.01724 -0.01751 2.08736 A16 1.62166 0.00099 0.00000 0.00676 0.00636 1.62802 A17 1.46655 0.00003 0.00000 -0.02802 -0.02757 1.43898 A18 1.40323 0.00127 0.00000 -0.00251 -0.00276 1.40047 A19 2.02714 0.00113 0.00000 0.02967 0.02968 2.05681 A20 2.07512 -0.00219 0.00000 -0.00151 -0.00229 2.07283 A21 2.08469 0.00053 0.00000 -0.00474 -0.00496 2.07973 A22 2.09668 0.00159 0.00000 -0.00572 -0.00605 2.09064 A23 1.87338 0.00082 0.00000 -0.00382 -0.00387 1.86951 A24 1.67207 -0.00108 0.00000 -0.01059 -0.01059 1.66148 A25 2.21186 -0.00037 0.00000 0.01046 0.00894 2.22080 A26 1.30390 -0.00010 0.00000 -0.07452 -0.07443 1.22947 A27 2.10069 -0.00005 0.00000 0.01848 0.01642 2.11711 A28 2.28846 0.00061 0.00000 -0.00128 -0.00202 2.28644 A29 1.88716 0.00041 0.00000 0.00849 0.00785 1.89502 A30 1.51991 -0.00051 0.00000 0.00588 0.00661 1.52652 A31 1.87816 0.00017 0.00000 0.01409 0.01396 1.89212 A32 1.63140 0.00028 0.00000 -0.02337 -0.02309 1.60831 A33 2.21041 0.00071 0.00000 0.02143 0.02089 2.23130 A34 2.29664 -0.00038 0.00000 0.02059 0.02016 2.31680 A35 1.88787 -0.00012 0.00000 0.00458 0.00430 1.89216 A36 1.34465 -0.00044 0.00000 -0.04625 -0.04555 1.29910 A37 2.10912 -0.00047 0.00000 0.00162 -0.00019 2.10893 A38 1.44897 0.00034 0.00000 -0.03675 -0.03610 1.41287 A39 1.92734 0.00014 0.00000 0.00143 0.00154 1.92888 A40 1.87040 0.00022 0.00000 0.01102 0.01129 1.88169 A41 1.96057 -0.00062 0.00000 -0.00936 -0.01020 1.95037 A42 1.86482 -0.00019 0.00000 -0.00335 -0.00348 1.86135 A43 1.93687 0.00013 0.00000 -0.00940 -0.00950 1.92737 A44 1.89988 0.00035 0.00000 0.01092 0.01152 1.91141 A45 1.96130 0.00161 0.00000 0.01278 0.01142 1.97272 A46 1.93160 0.00004 0.00000 0.00686 0.00711 1.93871 A47 1.86529 -0.00104 0.00000 -0.01954 -0.01921 1.84607 A48 1.93985 -0.00126 0.00000 0.00895 0.00881 1.94867 A49 1.89833 0.00036 0.00000 -0.01270 -0.01194 1.88639 A50 1.86293 0.00024 0.00000 0.00140 0.00127 1.86419 A51 1.85200 -0.00003 0.00000 -0.00092 -0.00152 1.85048 A52 2.29205 0.00001 0.00000 0.00267 0.00296 2.29501 A53 2.13877 0.00004 0.00000 -0.00199 -0.00172 2.13705 A54 1.85351 -0.00038 0.00000 -0.00336 -0.00438 1.84913 A55 2.29180 0.00042 0.00000 0.00220 0.00258 2.29438 A56 2.13788 -0.00004 0.00000 0.00119 0.00157 2.13945 A57 1.93163 0.00012 0.00000 0.00507 0.00381 1.93544 D1 -1.12839 0.00012 0.00000 -0.03008 -0.02990 -1.15828 D2 -1.19463 -0.00074 0.00000 -0.03836 -0.03830 -1.23293 D3 -2.95908 -0.00014 0.00000 -0.00330 -0.00343 -2.96251 D4 0.59015 0.00030 0.00000 -0.00456 -0.00525 0.58490 D5 1.76493 0.00014 0.00000 -0.02438 -0.02404 1.74089 D6 1.69868 -0.00072 0.00000 -0.03266 -0.03244 1.66624 D7 -0.06577 -0.00012 0.00000 0.00241 0.00243 -0.06334 D8 -2.79972 0.00032 0.00000 0.00115 0.00060 -2.79912 D9 -0.00811 -0.00006 0.00000 0.05516 0.05521 0.04710 D10 2.88774 -0.00013 0.00000 0.00026 0.00047 2.88822 D11 -2.90172 -0.00008 0.00000 0.04692 0.04688 -2.85484 D12 -0.00587 -0.00015 0.00000 -0.00799 -0.00786 -0.01373 D13 1.02722 0.00207 0.00000 0.03179 0.03179 1.05901 D14 -0.91112 0.00185 0.00000 0.02752 0.02817 -0.88296 D15 -1.08617 0.00044 0.00000 0.02095 0.02154 -1.06463 D16 -3.02451 0.00022 0.00000 0.01668 0.01791 -3.00660 D17 -0.53058 -0.00135 0.00000 -0.08007 -0.08058 -0.61116 D18 -2.71065 -0.00093 0.00000 -0.10663 -0.10669 -2.81735 D19 1.55047 -0.00065 0.00000 -0.10079 -0.10097 1.44950 D20 1.22695 -0.00030 0.00000 -0.08139 -0.08165 1.14530 D21 -0.95312 0.00013 0.00000 -0.10795 -0.10776 -1.06089 D22 -2.97518 0.00041 0.00000 -0.10211 -0.10204 -3.07722 D23 1.63895 -0.00108 0.00000 -0.07912 -0.07980 1.55915 D24 -0.54112 -0.00066 0.00000 -0.10568 -0.10591 -0.64703 D25 -2.56318 -0.00038 0.00000 -0.09984 -0.10019 -2.66337 D26 3.00849 -0.00085 0.00000 -0.09357 -0.09417 2.91432 D27 0.82842 -0.00042 0.00000 -0.12013 -0.12029 0.70814 D28 -1.19364 -0.00014 0.00000 -0.11429 -0.11456 -1.30820 D29 1.12711 -0.00018 0.00000 -0.02563 -0.02534 1.10178 D30 -1.76701 0.00005 0.00000 0.02952 0.02959 -1.73742 D31 1.14533 -0.00040 0.00000 -0.03420 -0.03432 1.11102 D32 -1.74879 -0.00017 0.00000 0.02095 0.02061 -1.72818 D33 2.95845 -0.00060 0.00000 -0.06591 -0.06541 2.89304 D34 0.06432 -0.00037 0.00000 -0.01077 -0.01049 0.05383 D35 -0.60015 0.00022 0.00000 -0.02455 -0.02407 -0.62422 D36 2.78891 0.00045 0.00000 0.03060 0.03085 2.81976 D37 -0.92862 0.00095 0.00000 0.02212 0.02178 -0.90685 D38 0.99652 0.00095 0.00000 0.02113 0.02034 1.01686 D39 1.19446 -0.00097 0.00000 0.00474 0.00408 1.19854 D40 3.11960 -0.00097 0.00000 0.00375 0.00264 3.12224 D41 2.76073 -0.00093 0.00000 -0.07941 -0.07941 2.68132 D42 -1.49748 -0.00096 0.00000 -0.07642 -0.07629 -1.57378 D43 0.58835 -0.00075 0.00000 -0.06135 -0.06085 0.52750 D44 0.97172 0.00087 0.00000 -0.07159 -0.07170 0.90002 D45 2.99670 0.00084 0.00000 -0.06860 -0.06858 2.92811 D46 -1.20066 0.00105 0.00000 -0.05353 -0.05314 -1.25379 D47 0.58255 0.00024 0.00000 -0.08712 -0.08729 0.49526 D48 2.60753 0.00021 0.00000 -0.08413 -0.08417 2.52335 D49 -1.58983 0.00042 0.00000 -0.06906 -0.06873 -1.65856 D50 -0.78628 -0.00017 0.00000 -0.04553 -0.04515 -0.83143 D51 1.23870 -0.00020 0.00000 -0.04254 -0.04204 1.19666 D52 -2.95865 0.00001 0.00000 -0.02747 -0.02660 -2.98525 D53 -0.06299 0.00115 0.00000 0.00370 0.00401 -0.05898 D54 1.74708 0.00068 0.00000 -0.04809 -0.04817 1.69891 D55 -0.11437 0.00101 0.00000 -0.01577 -0.01562 -0.12999 D56 -1.80567 0.00082 0.00000 0.02263 0.02283 -1.78284 D57 -1.85114 0.00042 0.00000 0.08972 0.08993 -1.76121 D58 -0.04107 -0.00006 0.00000 0.03793 0.03775 -0.00332 D59 -1.90252 0.00028 0.00000 0.07025 0.07029 -1.83223 D60 2.68936 0.00008 0.00000 0.10865 0.10875 2.79811 D61 -0.06409 0.00044 0.00000 -0.02233 -0.02239 -0.08648 D62 1.74597 -0.00003 0.00000 -0.07412 -0.07457 1.67140 D63 -0.11548 0.00030 0.00000 -0.04180 -0.04202 -0.15750 D64 -1.80678 0.00011 0.00000 -0.00340 -0.00357 -1.81034 D65 1.72310 0.00043 0.00000 -0.00641 -0.00640 1.71671 D66 -2.75001 -0.00005 0.00000 -0.05820 -0.05858 -2.80859 D67 1.67172 0.00029 0.00000 -0.02588 -0.02603 1.64569 D68 -0.01958 0.00009 0.00000 0.01252 0.01242 -0.00716 D69 1.85496 0.00048 0.00000 0.03158 0.03149 1.88644 D70 -1.25765 -0.00021 0.00000 0.04117 0.04121 -1.21644 D71 -2.81330 0.00003 0.00000 -0.04889 -0.04948 -2.86278 D72 0.35727 -0.00066 0.00000 -0.03930 -0.03975 0.31752 D73 -0.07173 -0.00008 0.00000 0.03784 0.03801 -0.03373 D74 3.09884 -0.00077 0.00000 0.04743 0.04774 -3.13661 D75 2.24164 0.00047 0.00000 0.04076 0.04041 2.28205 D76 -0.87097 -0.00023 0.00000 0.05036 0.05014 -0.82084 D77 -1.81277 -0.00034 0.00000 -0.06553 -0.06543 -1.87820 D78 1.33041 -0.00071 0.00000 -0.09035 -0.09018 1.24023 D79 0.10379 -0.00007 0.00000 -0.05830 -0.05832 0.04547 D80 -3.03622 -0.00044 0.00000 -0.08313 -0.08308 -3.11929 D81 2.86261 0.00038 0.00000 0.01303 0.01258 2.87520 D82 -0.27739 0.00001 0.00000 -0.01179 -0.01217 -0.28956 D83 -2.19267 0.00024 0.00000 -0.06859 -0.06866 -2.26133 D84 0.95051 -0.00013 0.00000 -0.09341 -0.09341 0.85710 D85 -0.03158 -0.00070 0.00000 0.08264 0.08256 0.05099 D86 2.14395 -0.00040 0.00000 0.10820 0.10790 2.25186 D87 -2.09321 -0.00061 0.00000 0.10736 0.10722 -1.98599 D88 -2.19868 -0.00052 0.00000 0.09482 0.09499 -2.10369 D89 -0.02315 -0.00022 0.00000 0.12037 0.12033 0.09718 D90 2.02287 -0.00043 0.00000 0.11954 0.11965 2.14252 D91 2.03697 -0.00057 0.00000 0.09774 0.09783 2.13480 D92 -2.07069 -0.00027 0.00000 0.12330 0.12317 -1.94752 D93 -0.02467 -0.00049 0.00000 0.12246 0.12249 0.09782 D94 0.14104 0.00007 0.00000 -0.07656 -0.07685 0.06419 D95 -3.02636 0.00068 0.00000 -0.08501 -0.08539 -3.11175 D96 -0.15286 0.00003 0.00000 0.08462 0.08456 -0.06830 D97 2.98732 0.00036 0.00000 0.10673 0.10658 3.09390 Item Value Threshold Converged? Maximum Force 0.016533 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.249254 0.001800 NO RMS Displacement 0.050058 0.001200 NO Predicted change in Energy=-3.272602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940705 -0.846794 1.456869 2 6 0 1.382974 -1.459010 0.357923 3 6 0 1.333073 1.259487 0.352887 4 6 0 0.931352 0.553129 1.493230 5 1 0 0.397448 -1.394627 2.202247 6 1 0 0.370438 1.052062 2.258613 7 6 0 -0.278923 -0.770147 -1.003288 8 1 0 0.135784 -1.437108 -1.709883 9 6 0 -0.236579 0.585994 -1.030578 10 1 0 0.222895 1.213640 -1.764980 11 1 0 1.115785 2.303150 0.285658 12 1 0 1.251874 -2.522323 0.230908 13 6 0 2.451302 0.711979 -0.511568 14 1 0 2.349020 1.061455 -1.529721 15 1 0 3.386328 1.113531 -0.137844 16 6 0 2.501244 -0.847969 -0.473255 17 1 0 2.522042 -1.271070 -1.468314 18 1 0 3.425523 -1.143596 0.012921 19 6 0 -1.373779 -1.189451 -0.100837 20 6 0 -1.312575 1.106244 -0.151448 21 8 0 -1.919154 -0.013623 0.415218 22 8 0 -1.652336 2.218898 0.105505 23 8 0 -1.762331 -2.268422 0.219915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333451 0.000000 3 C 2.410218 2.718960 0.000000 4 C 1.400426 2.354058 1.400251 0.000000 5 H 1.072771 2.092113 3.367469 2.140447 0.000000 6 H 2.138610 3.308071 2.145106 1.072087 2.447487 7 C 2.746951 2.255954 2.925262 3.073829 3.335102 8 H 3.320345 2.414909 3.600021 3.854077 3.921101 9 C 3.102624 2.955153 2.198039 2.781142 3.843957 10 H 3.891137 3.604936 2.391643 3.399135 4.751043 11 H 3.365195 3.772329 1.068160 2.134203 4.226450 12 H 2.099335 1.078867 3.784648 3.339850 2.426504 13 C 2.930260 2.571096 1.515746 2.520853 4.002611 14 H 3.813723 3.293810 2.148390 3.377338 4.875300 15 H 3.516683 3.298057 2.116123 3.000227 4.549757 16 C 2.482068 1.521433 2.547254 2.880052 3.447188 17 H 3.352213 2.160541 3.336786 3.824753 4.242898 18 H 2.889186 2.095356 3.204486 3.360220 3.745050 19 C 2.810818 2.807634 3.678343 3.300192 2.912651 20 C 3.387966 3.755792 2.697645 2.836567 3.836459 21 O 3.155630 3.605062 3.493089 3.099790 3.235318 22 O 4.236569 4.775335 3.145525 3.372834 4.653547 23 O 3.295070 3.250713 4.695247 4.103463 3.059052 6 7 8 9 10 6 H 0.000000 7 C 3.792376 0.000000 8 H 4.690415 1.056455 0.000000 9 C 3.377050 1.357077 2.166346 0.000000 10 H 4.029538 2.183440 2.652752 1.069767 0.000000 11 H 2.452206 3.612720 4.351106 2.551468 2.487850 12 H 4.202945 2.633762 2.487975 3.669943 4.358875 13 C 3.481315 3.145253 3.378781 2.740428 2.605476 14 H 4.273915 3.246226 3.342707 2.675917 2.144509 15 H 3.852581 4.210855 4.420758 3.768385 3.558778 16 C 3.951399 2.831311 2.733448 3.140467 3.333115 17 H 4.890432 2.883154 2.404194 3.354145 3.398216 18 H 4.381505 3.859412 3.725129 4.182267 4.355952 19 C 3.692382 1.479507 2.220167 2.304311 3.330703 20 C 2.940045 2.305409 3.315887 1.483677 2.229952 21 O 3.126663 2.296703 3.281027 2.298027 3.293601 22 O 3.176318 3.471322 4.456388 2.441603 2.832974 23 O 4.441915 2.437530 2.831615 3.469776 4.472772 11 12 13 14 15 11 H 0.000000 12 H 4.827703 0.000000 13 C 2.225084 3.528542 0.000000 14 H 2.521562 4.140894 1.081309 0.000000 15 H 2.598059 4.232175 1.084060 1.736675 0.000000 16 C 3.524911 2.204594 1.561217 2.187507 2.177925 17 H 4.222443 2.462989 2.202919 2.339739 2.864169 18 H 4.158044 2.583245 2.160406 2.898422 2.262496 19 C 4.306457 2.963218 4.291315 4.579030 5.288073 20 C 2.742368 4.459720 3.801566 3.912662 4.698929 21 O 3.820351 4.047588 4.526181 4.812057 5.452017 22 O 2.775256 5.561416 4.414910 4.474873 5.164222 23 O 5.402513 3.024900 5.212731 5.572478 6.170436 16 17 18 19 20 16 C 0.000000 17 H 1.081476 0.000000 18 H 1.085382 1.739708 0.000000 19 C 3.907826 4.129657 4.800869 0.000000 20 C 4.297409 4.700005 5.247701 2.297069 0.000000 21 O 4.585350 4.985286 5.477613 1.395105 1.393969 22 O 5.195465 5.664116 6.090943 3.425933 1.191411 23 O 4.547114 4.711759 5.312429 1.190812 3.424699 21 22 23 21 O 0.000000 22 O 2.269640 0.000000 23 O 2.268668 4.490126 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 -0.812870 0.808330 1.375459 2 6 0 -1.300340 1.362415 0.264849 3 6 0 -1.176210 -1.351684 0.369738 4 6 0 -0.764260 -0.588135 1.468826 5 1 0 -0.265484 1.400812 2.082687 6 1 0 -0.170060 -1.039853 2.238402 7 6 0 0.343587 0.661336 -1.111857 8 1 0 -0.107571 1.287166 -1.833585 9 6 0 0.337672 -0.695409 -1.082446 10 1 0 -0.123518 -1.364950 -1.777730 11 1 0 -0.932276 -2.391175 0.339384 12 1 0 -1.201759 2.422591 0.090884 13 6 0 -2.331248 -0.870214 -0.485574 14 1 0 -2.246125 -1.258987 -1.490979 15 1 0 -3.244831 -1.280269 -0.070355 16 6 0 -2.422842 0.688126 -0.509801 17 1 0 -2.481249 1.068721 -1.520407 18 1 0 -3.341823 0.979371 -0.011097 19 6 0 1.449804 1.146474 -0.257535 20 6 0 1.450146 -1.150152 -0.212441 21 8 0 2.040474 0.007890 0.291149 22 8 0 1.826838 -2.241831 0.080477 23 8 0 1.816945 2.247700 0.008061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2393541 0.9066437 0.6768426 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.8169135236 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.606134625 A.U. after 14 cycles Convg = 0.7005D-08 -V/T = 2.0018 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 -0.009786504 0.018201952 0.028899742 2 6 0.017001237 -0.022877302 -0.030974503 3 6 -0.003669308 -0.019189277 0.027166221 4 6 0.005076598 0.016289170 -0.021110416 5 1 0.000003566 0.000705602 0.000161344 6 1 0.000854252 0.001043943 -0.000084675 7 6 -0.000448434 -0.004105989 -0.001617224 8 1 0.000430295 -0.004356031 -0.005638750 9 6 -0.000497298 0.011177012 0.000201428 10 1 -0.005009240 -0.003384721 0.000945911 11 1 0.001071047 0.004376091 0.000949681 12 1 -0.001540422 0.003323713 0.002266904 13 6 -0.001762762 -0.000864537 -0.002623649 14 1 0.001053855 0.001230975 -0.000173292 15 1 0.000199484 -0.001067663 0.001107959 16 6 0.000849873 0.000968983 0.003981653 17 1 -0.001291053 0.000782257 -0.000434328 18 1 0.000199324 -0.000938343 -0.000900097 19 6 0.001137950 0.001806247 0.001206849 20 6 -0.002458395 -0.002474982 -0.002272997 21 8 0.001562816 0.000004881 0.001766739 22 8 -0.000771129 0.000554608 -0.001100976 23 8 -0.002205752 -0.001206590 -0.001723525 ------------------------------------------------------------------- Cartesian Forces: Max 0.030974503 RMS 0.008717631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032190946 RMS 0.003451910 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04309 -0.00707 0.00309 0.00729 0.00822 Eigenvalues --- 0.01055 0.01121 0.01419 0.01582 0.01740 Eigenvalues --- 0.02022 0.02075 0.02300 0.02557 0.02726 Eigenvalues --- 0.03427 0.03528 0.03708 0.03995 0.04029 Eigenvalues --- 0.04259 0.04678 0.05515 0.06241 0.06608 Eigenvalues --- 0.06807 0.07244 0.07747 0.08087 0.08494 Eigenvalues --- 0.08877 0.11748 0.11894 0.11921 0.12290 Eigenvalues --- 0.15241 0.16312 0.18805 0.19896 0.21899 Eigenvalues --- 0.22581 0.23582 0.24000 0.24101 0.24930 Eigenvalues --- 0.26266 0.27096 0.28677 0.29364 0.29698 Eigenvalues --- 0.30524 0.30598 0.30773 0.31925 0.34173 Eigenvalues --- 0.35277 0.35521 0.37405 0.40372 0.44808 Eigenvalues --- 0.56002 0.85619 0.86943 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43469 -0.42165 -0.27112 -0.23270 -0.20996 R10 D66 D60 D81 D8 1 -0.18182 0.15127 -0.14192 -0.13729 0.13187 RFO step: Lambda0=5.567090542D-05 Lambda=-1.06276156D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05922556 RMS(Int)= 0.00234282 Iteration 2 RMS(Cart)= 0.00278336 RMS(Int)= 0.00075787 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00075787 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 0.03219 0.00000 0.16586 0.16576 2.68562 R2 2.64642 0.00024 0.00000 -0.00658 -0.00624 2.64018 R3 2.02724 -0.00025 0.00000 -0.00301 -0.00301 2.02423 R4 4.26314 0.00113 0.00000 -0.02278 -0.02189 4.24125 R5 4.56352 0.00153 0.00000 -0.01758 -0.01701 4.54651 R6 2.03876 -0.00222 0.00000 -0.02411 -0.02289 2.01587 R7 2.87509 -0.00341 0.00000 -0.02249 -0.02278 2.85231 R8 2.64609 -0.02366 0.00000 -0.09029 -0.08987 2.55622 R9 4.15369 0.00345 0.00000 0.02619 0.02569 4.17939 R10 4.51955 0.00258 0.00000 0.01628 0.01637 4.53592 R11 2.01853 0.00245 0.00000 0.01485 0.01554 2.03407 R12 2.86434 0.00342 0.00000 0.01245 0.01276 2.87711 R13 2.02595 -0.00002 0.00000 0.00151 0.00151 2.02746 R14 1.99641 0.00596 0.00000 0.01764 0.01727 2.01368 R15 2.56450 0.00636 0.00000 0.03898 0.03836 2.60286 R16 4.97709 -0.00065 0.00000 -0.06103 -0.06252 4.91457 R17 2.79586 0.00047 0.00000 0.00580 0.00572 2.80159 R18 2.02157 -0.00624 0.00000 -0.02017 -0.01983 2.00174 R19 4.82158 0.00352 0.00000 0.02106 0.02067 4.84224 R20 2.80374 -0.00074 0.00000 -0.00049 -0.00063 2.80311 R21 2.04338 0.00046 0.00000 -0.00086 -0.00086 2.04252 R22 2.04858 0.00016 0.00000 0.00122 0.00122 2.04979 R23 2.95027 0.00047 0.00000 -0.00222 -0.00235 2.94793 R24 2.04369 0.00007 0.00000 0.00164 0.00164 2.04533 R25 2.05107 0.00002 0.00000 -0.00017 -0.00017 2.05090 R26 2.63637 0.00038 0.00000 -0.00242 -0.00211 2.63426 R27 2.25031 0.00135 0.00000 0.00179 0.00179 2.25210 R28 2.63422 0.00008 0.00000 -0.00008 0.00020 2.63442 R29 2.25144 0.00050 0.00000 0.00049 0.00049 2.25193 A1 2.07438 -0.00455 0.00000 -0.01356 -0.01496 2.05942 A2 2.10148 0.00299 0.00000 0.00158 0.00220 2.10368 A3 2.08181 0.00136 0.00000 0.00918 0.00973 2.09154 A4 1.68378 -0.00231 0.00000 -0.02027 -0.01894 1.66484 A5 2.12966 -0.00082 0.00000 -0.01097 -0.01026 2.11940 A6 2.10508 0.00102 0.00000 -0.01529 -0.01470 2.09038 A7 2.10555 -0.00465 0.00000 -0.05561 -0.05634 2.04921 A8 1.66010 0.00191 0.00000 0.06197 0.06085 1.72095 A9 1.41555 -0.00009 0.00000 0.00373 0.00249 1.41804 A10 1.47883 0.00180 0.00000 0.05624 0.05588 1.53472 A11 2.00516 0.00392 0.00000 0.06160 0.06157 2.06672 A12 1.72454 0.00383 0.00000 -0.00062 -0.00024 1.72431 A13 2.18746 0.00200 0.00000 -0.00807 -0.00906 2.17840 A14 2.07805 -0.00269 0.00000 -0.00104 -0.00091 2.07714 A15 2.08736 0.00342 0.00000 0.03325 0.03239 2.11975 A16 1.62802 -0.00256 0.00000 -0.00816 -0.00864 1.61938 A17 1.43898 -0.00029 0.00000 -0.02936 -0.02897 1.41002 A18 1.40047 -0.00130 0.00000 0.01237 0.01249 1.41296 A19 2.05681 -0.00102 0.00000 -0.02699 -0.02634 2.03047 A20 2.07283 0.00456 0.00000 0.00927 0.00827 2.08110 A21 2.07973 -0.00096 0.00000 0.00118 0.00151 2.08124 A22 2.09064 -0.00327 0.00000 -0.00771 -0.00721 2.08343 A23 1.86951 -0.00104 0.00000 0.01010 0.00978 1.87929 A24 1.66148 0.00257 0.00000 -0.00718 -0.00717 1.65431 A25 2.22080 0.00170 0.00000 0.01777 0.01777 2.23857 A26 1.22947 0.00038 0.00000 0.01971 0.01938 1.24885 A27 2.11711 0.00011 0.00000 -0.00828 -0.00864 2.10847 A28 2.28644 -0.00133 0.00000 0.01359 0.01179 2.29823 A29 1.89502 -0.00191 0.00000 -0.01023 -0.00983 1.88518 A30 1.52652 0.00134 0.00000 -0.03630 -0.03562 1.49089 A31 1.89212 -0.00008 0.00000 -0.01386 -0.01451 1.87761 A32 1.60831 0.00063 0.00000 0.04519 0.04542 1.65373 A33 2.23130 -0.00068 0.00000 -0.00440 -0.00409 2.22721 A34 2.31680 0.00032 0.00000 -0.00683 -0.00896 2.30783 A35 1.89216 0.00015 0.00000 -0.00360 -0.00344 1.88872 A36 1.29910 0.00014 0.00000 -0.02668 -0.02654 1.27256 A37 2.10893 -0.00003 0.00000 -0.00140 -0.00227 2.10667 A38 1.41287 0.00120 0.00000 0.06680 0.06748 1.48035 A39 1.92888 0.00014 0.00000 -0.00161 -0.00036 1.92852 A40 1.88169 -0.00186 0.00000 -0.00168 -0.00095 1.88074 A41 1.95037 0.00300 0.00000 0.00712 0.00359 1.95396 A42 1.86135 0.00052 0.00000 -0.00374 -0.00429 1.85705 A43 1.92737 -0.00116 0.00000 0.01197 0.01303 1.94040 A44 1.91141 -0.00078 0.00000 -0.01315 -0.01206 1.89934 A45 1.97272 -0.00186 0.00000 -0.00264 -0.00651 1.96621 A46 1.93871 -0.00060 0.00000 0.01246 0.01349 1.95219 A47 1.84607 0.00164 0.00000 -0.00977 -0.00847 1.83760 A48 1.94867 0.00143 0.00000 -0.00237 -0.00059 1.94808 A49 1.88639 -0.00022 0.00000 0.00291 0.00338 1.88978 A50 1.86419 -0.00028 0.00000 -0.00123 -0.00183 1.86236 A51 1.85048 0.00075 0.00000 0.00586 0.00541 1.85589 A52 2.29501 -0.00035 0.00000 -0.00452 -0.00467 2.29034 A53 2.13705 -0.00037 0.00000 0.00005 -0.00010 2.13695 A54 1.84913 0.00011 0.00000 0.00392 0.00360 1.85273 A55 2.29438 -0.00042 0.00000 -0.00287 -0.00274 2.29164 A56 2.13945 0.00030 0.00000 -0.00132 -0.00120 2.13824 A57 1.93544 0.00084 0.00000 0.00408 0.00427 1.93972 D1 -1.15828 0.00013 0.00000 -0.01619 -0.01543 -1.17371 D2 -1.23293 0.00173 0.00000 0.00581 0.00646 -1.22647 D3 -2.96251 0.00169 0.00000 0.01950 0.02059 -2.94192 D4 0.58490 -0.00006 0.00000 0.03237 0.03213 0.61703 D5 1.74089 -0.00059 0.00000 -0.02804 -0.02780 1.71309 D6 1.66624 0.00102 0.00000 -0.00604 -0.00591 1.66033 D7 -0.06334 0.00097 0.00000 0.00765 0.00822 -0.05512 D8 -2.79912 -0.00078 0.00000 0.02052 0.01976 -2.77936 D9 0.04710 -0.00025 0.00000 0.01856 0.01830 0.06540 D10 2.88822 0.00038 0.00000 0.02724 0.02667 2.91488 D11 -2.85484 0.00022 0.00000 0.03130 0.03161 -2.82323 D12 -0.01373 0.00085 0.00000 0.03998 0.03998 0.02625 D13 1.05901 -0.00480 0.00000 -0.06346 -0.06297 0.99604 D14 -0.88296 -0.00348 0.00000 -0.05210 -0.05190 -0.93485 D15 -1.06463 -0.00001 0.00000 -0.01479 -0.01300 -1.07763 D16 -3.00660 0.00132 0.00000 -0.00343 -0.00193 -3.00852 D17 -0.61116 0.00227 0.00000 -0.11677 -0.11534 -0.72651 D18 -2.81735 0.00231 0.00000 -0.12161 -0.12033 -2.93768 D19 1.44950 0.00202 0.00000 -0.12086 -0.12003 1.32947 D20 1.14530 -0.00021 0.00000 -0.11354 -0.11448 1.03081 D21 -1.06089 -0.00017 0.00000 -0.11839 -0.11947 -1.18036 D22 -3.07722 -0.00046 0.00000 -0.11763 -0.11917 3.08679 D23 1.55915 0.00110 0.00000 -0.10942 -0.10944 1.44972 D24 -0.64703 0.00115 0.00000 -0.11426 -0.11443 -0.76146 D25 -2.66337 0.00085 0.00000 -0.11350 -0.11412 -2.77749 D26 2.91432 0.00112 0.00000 -0.08947 -0.08767 2.82665 D27 0.70814 0.00116 0.00000 -0.09431 -0.09266 0.61548 D28 -1.30820 0.00087 0.00000 -0.09356 -0.09236 -1.40056 D29 1.10178 0.00011 0.00000 0.00818 0.00760 1.10938 D30 -1.73742 -0.00094 0.00000 -0.00214 -0.00231 -1.73974 D31 1.11102 0.00230 0.00000 0.04882 0.04779 1.15881 D32 -1.72818 0.00125 0.00000 0.03851 0.03788 -1.69031 D33 2.89304 0.00106 0.00000 0.00038 -0.00005 2.89298 D34 0.05383 0.00001 0.00000 -0.00993 -0.00997 0.04387 D35 -0.62422 -0.00002 0.00000 0.00998 0.00996 -0.61426 D36 2.81976 -0.00107 0.00000 -0.00034 0.00005 2.81981 D37 -0.90685 -0.00438 0.00000 -0.08188 -0.08223 -0.98907 D38 1.01686 -0.00400 0.00000 -0.07132 -0.07182 0.94504 D39 1.19854 -0.00082 0.00000 -0.04967 -0.05095 1.14759 D40 3.12224 -0.00044 0.00000 -0.03911 -0.04054 3.08170 D41 2.68132 0.00287 0.00000 -0.07113 -0.07138 2.60994 D42 -1.57378 0.00249 0.00000 -0.07745 -0.07726 -1.65103 D43 0.52750 0.00213 0.00000 -0.09047 -0.09060 0.43690 D44 0.90002 -0.00069 0.00000 -0.07155 -0.07164 0.82839 D45 2.92811 -0.00106 0.00000 -0.07787 -0.07751 2.85060 D46 -1.25379 -0.00143 0.00000 -0.09089 -0.09085 -1.34465 D47 0.49526 0.00064 0.00000 -0.07516 -0.07521 0.42005 D48 2.52335 0.00026 0.00000 -0.08148 -0.08109 2.44226 D49 -1.65856 -0.00010 0.00000 -0.09450 -0.09443 -1.75299 D50 -0.83143 0.00143 0.00000 -0.05634 -0.05664 -0.88807 D51 1.19666 0.00105 0.00000 -0.06266 -0.06251 1.13415 D52 -2.98525 0.00069 0.00000 -0.07568 -0.07585 -3.06110 D53 -0.05898 -0.00211 0.00000 0.04393 0.04397 -0.01501 D54 1.69891 -0.00107 0.00000 0.03059 0.03062 1.72953 D55 -0.12999 -0.00085 0.00000 0.08870 0.08909 -0.04090 D56 -1.78284 -0.00284 0.00000 -0.00005 0.00002 -1.78282 D57 -1.76121 -0.00079 0.00000 0.03096 0.03098 -1.73023 D58 -0.00332 0.00025 0.00000 0.01763 0.01763 0.01430 D59 -1.83223 0.00046 0.00000 0.07573 0.07610 -1.75613 D60 2.79811 -0.00153 0.00000 -0.01302 -0.01297 2.78514 D61 -0.08648 0.00029 0.00000 0.09061 0.09036 0.00388 D62 1.67140 0.00133 0.00000 0.07727 0.07702 1.74842 D63 -0.15750 0.00155 0.00000 0.13538 0.13549 -0.02201 D64 -1.81034 -0.00044 0.00000 0.04663 0.04642 -1.76393 D65 1.71671 -0.00038 0.00000 0.03605 0.03604 1.75274 D66 -2.80859 0.00066 0.00000 0.02271 0.02269 -2.78590 D67 1.64569 0.00088 0.00000 0.08082 0.08116 1.72685 D68 -0.00716 -0.00111 0.00000 -0.00793 -0.00791 -0.01507 D69 1.88644 0.00001 0.00000 0.01312 0.01303 1.89948 D70 -1.21644 -0.00094 0.00000 -0.02873 -0.02873 -1.24517 D71 -2.86278 0.00052 0.00000 0.00599 0.00590 -2.85688 D72 0.31752 -0.00043 0.00000 -0.03585 -0.03586 0.28166 D73 -0.03373 0.00054 0.00000 0.00728 0.00738 -0.02634 D74 -3.13661 -0.00041 0.00000 -0.03456 -0.03438 3.11220 D75 2.28205 -0.00082 0.00000 0.00435 0.00395 2.28600 D76 -0.82084 -0.00177 0.00000 -0.03750 -0.03781 -0.85865 D77 -1.87820 0.00111 0.00000 0.00440 0.00471 -1.87349 D78 1.24023 0.00088 0.00000 -0.00899 -0.00874 1.23148 D79 0.04547 0.00128 0.00000 0.00569 0.00558 0.05104 D80 -3.11929 0.00105 0.00000 -0.00770 -0.00788 -3.12717 D81 2.87520 -0.00050 0.00000 -0.02306 -0.02291 2.85229 D82 -0.28956 -0.00073 0.00000 -0.03645 -0.03636 -0.32593 D83 -2.26133 0.00056 0.00000 -0.00714 -0.00703 -2.26835 D84 0.85710 0.00033 0.00000 -0.02053 -0.02048 0.83662 D85 0.05099 0.00210 0.00000 0.16252 0.16294 0.21393 D86 2.25186 0.00097 0.00000 0.17529 0.17544 2.42730 D87 -1.98599 0.00130 0.00000 0.17423 0.17495 -1.81104 D88 -2.10369 0.00063 0.00000 0.15088 0.15121 -1.95248 D89 0.09718 -0.00050 0.00000 0.16365 0.16371 0.26089 D90 2.14252 -0.00017 0.00000 0.16259 0.16322 2.30573 D91 2.13480 0.00115 0.00000 0.15628 0.15611 2.29091 D92 -1.94752 0.00002 0.00000 0.16905 0.16861 -1.77891 D93 0.09782 0.00036 0.00000 0.16798 0.16812 0.26594 D94 0.06419 0.00036 0.00000 -0.00331 -0.00355 0.06065 D95 -3.11175 0.00120 0.00000 0.03368 0.03353 -3.07823 D96 -0.06830 -0.00099 0.00000 -0.00133 -0.00116 -0.06946 D97 3.09390 -0.00078 0.00000 0.01061 0.01086 3.10475 Item Value Threshold Converged? Maximum Force 0.032191 0.000450 NO RMS Force 0.003452 0.000300 NO Maximum Displacement 0.312884 0.001800 NO RMS Displacement 0.059244 0.001200 NO Predicted change in Energy=-8.669526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.919126 -0.805322 1.467818 2 6 0 1.375756 -1.479991 0.303330 3 6 0 1.366271 1.246447 0.364085 4 6 0 0.965870 0.590983 1.477557 5 1 0 0.343128 -1.324446 2.206843 6 1 0 0.440899 1.127691 2.243998 7 6 0 -0.279533 -0.750841 -1.025413 8 1 0 0.138610 -1.401262 -1.758628 9 6 0 -0.262376 0.626144 -0.997555 10 1 0 0.162908 1.281943 -1.712483 11 1 0 1.185339 2.304772 0.287844 12 1 0 1.186877 -2.523470 0.187413 13 6 0 2.445233 0.678249 -0.547505 14 1 0 2.278564 0.987575 -1.569654 15 1 0 3.393534 1.110914 -0.247326 16 6 0 2.543235 -0.874759 -0.437556 17 1 0 2.687613 -1.334771 -1.406581 18 1 0 3.417437 -1.119354 0.157256 19 6 0 -1.368304 -1.213927 -0.132083 20 6 0 -1.352461 1.085438 -0.102531 21 8 0 -1.935501 -0.067261 0.421677 22 8 0 -1.710358 2.180172 0.203320 23 8 0 -1.759757 -2.309493 0.126354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421169 0.000000 3 C 2.372325 2.727132 0.000000 4 C 1.397122 2.415730 1.352692 0.000000 5 H 1.071177 2.171146 3.324465 2.142086 0.000000 6 H 2.137217 3.382330 2.098688 1.072885 2.454366 7 C 2.766939 2.244371 2.937437 3.101029 3.341288 8 H 3.372581 2.405909 3.608799 3.889254 3.971484 9 C 3.085953 2.968432 2.211635 2.763332 3.799947 10 H 3.878512 3.628055 2.400308 3.361329 4.710292 11 H 3.337048 3.789582 1.076383 2.097774 4.190834 12 H 2.159435 1.066752 3.778316 3.378333 2.495530 13 C 2.931128 2.554545 1.522499 2.509384 4.002007 14 H 3.780051 3.226765 2.153750 3.341549 4.832523 15 H 3.568805 3.329780 2.121788 3.023095 4.610737 16 C 2.504596 1.509379 2.554875 2.881690 3.469227 17 H 3.416143 2.160058 3.397630 3.871845 4.307383 18 H 2.838616 2.078426 3.138005 3.267817 3.700573 19 C 2.821166 2.791100 3.711809 3.361103 2.900308 20 C 3.346801 3.766871 2.763179 2.848828 3.743764 21 O 3.128585 3.601977 3.553990 3.156917 3.155865 22 O 4.174485 4.788622 3.219213 3.363242 4.529156 23 O 3.352383 3.248205 4.740599 4.203279 3.117832 6 7 8 9 10 6 H 0.000000 7 C 3.838874 0.000000 8 H 4.744260 1.065596 0.000000 9 C 3.354670 1.377374 2.202362 0.000000 10 H 3.969234 2.190897 2.683712 1.059274 0.000000 11 H 2.401302 3.634180 4.361007 2.562405 2.468371 12 H 4.256407 2.600676 2.478969 3.663953 4.374846 13 C 3.465811 3.113687 3.333421 2.745252 2.632609 14 H 4.235633 3.140406 3.212734 2.629508 2.140807 15 H 3.863293 4.190820 4.380593 3.763446 3.551462 16 C 3.952260 2.885992 2.793682 3.230752 3.455829 17 H 4.943498 3.047986 2.574058 3.565800 3.648959 18 H 4.273580 3.898986 3.807990 4.233365 4.455795 19 C 3.795016 1.482535 2.225204 2.314731 3.327408 20 C 2.953662 2.318363 3.339106 1.483342 2.219663 21 O 3.224289 2.302951 3.291690 2.300951 3.283034 22 O 3.146425 3.485382 4.482700 2.440032 2.825995 23 O 4.597992 2.438653 2.825215 3.481851 4.469494 11 12 13 14 15 11 H 0.000000 12 H 4.829286 0.000000 13 C 2.220522 3.517750 0.000000 14 H 2.525955 4.075107 1.080855 0.000000 15 H 2.566677 4.274000 1.084703 1.734048 0.000000 16 C 3.532634 2.224532 1.559976 2.195446 2.168430 17 H 4.286511 2.491190 2.202047 2.363727 2.797065 18 H 4.089493 2.635877 2.161769 2.952693 2.266794 19 C 4.367914 2.888933 4.277379 4.495873 5.300308 20 C 2.842463 4.422276 3.845294 3.917445 4.748271 21 O 3.922256 3.979584 4.548179 4.778747 5.498570 22 O 2.899608 5.524353 4.482014 4.525177 5.234129 23 O 5.476414 2.955024 5.202175 5.482257 6.196388 16 17 18 19 20 16 C 0.000000 17 H 1.082343 0.000000 18 H 1.085291 1.739147 0.000000 19 C 3.938082 4.253165 4.795412 0.000000 20 C 4.373907 4.886733 5.261228 2.299610 0.000000 21 O 4.631351 5.130525 5.461754 1.393989 1.394075 22 O 5.276019 5.855660 6.097809 3.427741 1.191670 23 O 4.570798 4.804068 5.312317 1.191759 3.426928 21 22 23 21 O 0.000000 22 O 2.269213 0.000000 23 O 2.268415 4.490597 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 -0.789456 0.690997 1.425383 2 6 0 -1.294009 1.363865 0.279784 3 6 0 -1.218293 -1.361966 0.316615 4 6 0 -0.802839 -0.706060 1.424298 5 1 0 -0.205664 1.217804 2.152763 6 1 0 -0.244281 -1.236188 2.171331 7 6 0 0.340645 0.685169 -1.100244 8 1 0 -0.112928 1.331261 -1.816017 9 6 0 0.356875 -0.692012 -1.083864 10 1 0 -0.072401 -1.352041 -1.792487 11 1 0 -1.014534 -2.415018 0.226255 12 1 0 -1.133173 2.412457 0.167768 13 6 0 -2.335239 -0.812439 -0.560001 14 1 0 -2.189666 -1.109492 -1.588989 15 1 0 -3.264352 -1.270044 -0.237622 16 6 0 -2.466901 0.736850 -0.433939 17 1 0 -2.648913 1.201030 -1.394602 18 1 0 -3.329840 0.955702 0.186785 19 6 0 1.442470 1.166979 -0.233209 20 6 0 1.481898 -1.132271 -0.223168 21 8 0 2.051777 0.029800 0.294783 22 8 0 1.873949 -2.220551 0.063223 23 8 0 1.814880 2.269484 0.023856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402010 0.8928352 0.6684574 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.8689612503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.605141839 A.U. after 14 cycles Convg = 0.8979D-08 -V/T = 2.0021 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 0.015442639 -0.017334141 -0.031250526 2 6 -0.019657905 0.027365328 0.037620260 3 6 0.007883441 0.012771457 -0.020797784 4 6 -0.009157250 -0.014735134 0.015883519 5 1 0.000783009 -0.001387394 -0.000144007 6 1 0.000233787 -0.000904687 0.000721502 7 6 0.007579920 0.005624704 0.004078370 8 1 -0.002746767 0.001890022 -0.002793127 9 6 -0.002396068 -0.007890252 0.003639756 10 1 -0.001316033 0.001638130 -0.004652468 11 1 0.002365073 -0.001047390 0.000899744 12 1 -0.000419865 -0.004815759 0.001315900 13 6 -0.000821120 0.000010678 0.000980241 14 1 0.000340235 0.000041569 -0.000418506 15 1 -0.000111753 -0.000681287 0.001153359 16 6 0.002191743 0.000089203 0.000005296 17 1 -0.002148866 0.001111463 -0.000640925 18 1 0.001277042 0.000136694 -0.001292914 19 6 -0.002291049 0.001395347 -0.004252054 20 6 0.001793940 -0.003079409 -0.001416905 21 8 0.002406736 -0.000199653 0.002499139 22 8 -0.001355794 0.000388196 -0.001288238 23 8 0.000124906 -0.000387686 0.000150369 ------------------------------------------------------------------- Cartesian Forces: Max 0.037620260 RMS 0.009024705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036686994 RMS 0.003523394 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04322 -0.00779 0.00343 0.00715 0.00825 Eigenvalues --- 0.01084 0.01143 0.01416 0.01607 0.01757 Eigenvalues --- 0.02028 0.02076 0.02305 0.02557 0.02738 Eigenvalues --- 0.03432 0.03553 0.03704 0.03995 0.04119 Eigenvalues --- 0.04259 0.04681 0.05541 0.06304 0.06620 Eigenvalues --- 0.06912 0.07279 0.07753 0.08120 0.08496 Eigenvalues --- 0.08929 0.11827 0.11902 0.11948 0.12257 Eigenvalues --- 0.15328 0.16329 0.18768 0.19970 0.21918 Eigenvalues --- 0.22680 0.23602 0.24003 0.24122 0.24768 Eigenvalues --- 0.26333 0.27104 0.28616 0.29364 0.29703 Eigenvalues --- 0.30516 0.30650 0.30830 0.33317 0.35167 Eigenvalues --- 0.35277 0.37237 0.37423 0.40524 0.44829 Eigenvalues --- 0.56009 0.85619 0.86947 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43592 0.41904 0.27422 0.22845 0.20637 R10 D66 D60 D81 D36 1 0.18112 -0.15336 0.14315 0.13942 0.13085 RFO step: Lambda0=6.866371052D-06 Lambda=-1.17071262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.05542281 RMS(Int)= 0.00186154 Iteration 2 RMS(Cart)= 0.00218188 RMS(Int)= 0.00073815 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00073815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68562 -0.03669 0.00000 -0.13463 -0.13428 2.55134 R2 2.64018 -0.00166 0.00000 -0.00073 0.00015 2.64033 R3 2.02423 0.00015 0.00000 0.00166 0.00166 2.02589 R4 4.24125 -0.00099 0.00000 -0.00355 -0.00419 4.23706 R5 4.54651 0.00179 0.00000 0.08976 0.08980 4.63631 R6 2.01587 0.00363 0.00000 0.01820 0.01907 2.03494 R7 2.85231 0.00341 0.00000 0.01925 0.01963 2.87194 R8 2.55622 0.01921 0.00000 0.04720 0.04769 2.60391 R9 4.17939 -0.00111 0.00000 0.05829 0.05723 4.23662 R10 4.53592 0.00057 0.00000 0.10138 0.10145 4.63738 R11 2.03407 -0.00064 0.00000 -0.00265 -0.00186 2.03221 R12 2.87711 -0.00491 0.00000 -0.01202 -0.01274 2.86437 R13 2.02746 -0.00005 0.00000 -0.00123 -0.00123 2.02623 R14 2.01368 -0.00203 0.00000 0.01169 0.01263 2.02632 R15 2.60286 -0.00687 0.00000 -0.02239 -0.02270 2.58016 R16 4.91457 0.00111 0.00000 0.00105 0.00096 4.91552 R17 2.80159 -0.00134 0.00000 -0.00698 -0.00696 2.79462 R18 2.00174 0.00421 0.00000 0.00556 0.00620 2.00793 R19 4.84224 -0.00013 0.00000 0.10582 0.10569 4.94793 R20 2.80311 -0.00164 0.00000 -0.00922 -0.00920 2.79391 R21 2.04252 0.00036 0.00000 0.00150 0.00150 2.04402 R22 2.04979 -0.00005 0.00000 0.00051 0.00051 2.05031 R23 2.94793 -0.00293 0.00000 -0.00247 -0.00292 2.94500 R24 2.04533 -0.00019 0.00000 -0.00277 -0.00277 2.04256 R25 2.05090 0.00029 0.00000 0.00018 0.00018 2.05108 R26 2.63426 -0.00214 0.00000 -0.00354 -0.00358 2.63068 R27 2.25210 0.00035 0.00000 0.00183 0.00183 2.25393 R28 2.63442 -0.00123 0.00000 0.00080 0.00074 2.63516 R29 2.25193 0.00043 0.00000 0.00115 0.00115 2.25308 A1 2.05942 0.00526 0.00000 0.00939 0.00853 2.06795 A2 2.10368 -0.00398 0.00000 -0.00381 -0.00343 2.10024 A3 2.09154 -0.00116 0.00000 -0.00425 -0.00383 2.08771 A4 1.66484 0.00349 0.00000 0.04457 0.04452 1.70936 A5 2.11940 0.00276 0.00000 0.04321 0.04173 2.16112 A6 2.09038 -0.00224 0.00000 -0.00201 -0.00160 2.08878 A7 2.04921 0.00389 0.00000 0.00991 0.00988 2.05909 A8 1.72095 -0.00241 0.00000 -0.02466 -0.02536 1.69560 A9 1.41804 0.00022 0.00000 0.02261 0.02235 1.44039 A10 1.53472 -0.00279 0.00000 -0.05466 -0.05383 1.48089 A11 2.06672 -0.00214 0.00000 -0.01486 -0.01531 2.05142 A12 1.72431 -0.00308 0.00000 -0.01266 -0.01270 1.71160 A13 2.17840 -0.00193 0.00000 -0.02375 -0.02406 2.15434 A14 2.07714 0.00261 0.00000 -0.00281 -0.00175 2.07539 A15 2.11975 -0.00326 0.00000 -0.00023 -0.00063 2.11912 A16 1.61938 0.00217 0.00000 -0.02114 -0.02206 1.59733 A17 1.41002 0.00068 0.00000 0.01704 0.01771 1.42773 A18 1.41296 0.00137 0.00000 0.00528 0.00428 1.41723 A19 2.03047 0.00075 0.00000 0.00446 0.00394 2.03441 A20 2.08110 -0.00425 0.00000 -0.00387 -0.00467 2.07643 A21 2.08124 0.00092 0.00000 0.00309 0.00333 2.08457 A22 2.08343 0.00332 0.00000 0.00598 0.00632 2.08975 A23 1.87929 0.00093 0.00000 0.02292 0.02161 1.90091 A24 1.65431 -0.00157 0.00000 -0.02685 -0.02564 1.62867 A25 2.23857 -0.00185 0.00000 -0.01919 -0.01900 2.21957 A26 1.24885 0.00112 0.00000 0.06388 0.06379 1.31264 A27 2.10847 -0.00062 0.00000 -0.01056 -0.01134 2.09712 A28 2.29823 0.00166 0.00000 0.02587 0.02367 2.32190 A29 1.88518 0.00191 0.00000 0.01199 0.01117 1.89635 A30 1.49089 -0.00165 0.00000 -0.05283 -0.05157 1.43932 A31 1.87761 -0.00109 0.00000 -0.02832 -0.03022 1.84739 A32 1.65373 0.00161 0.00000 0.05430 0.05538 1.70911 A33 2.22721 0.00091 0.00000 -0.00899 -0.00835 2.21886 A34 2.30783 -0.00131 0.00000 -0.03917 -0.04162 2.26621 A35 1.88872 -0.00115 0.00000 -0.00795 -0.00774 1.88098 A36 1.27256 0.00063 0.00000 0.01352 0.01432 1.28687 A37 2.10667 0.00013 0.00000 -0.00104 -0.00309 2.10357 A38 1.48035 0.00096 0.00000 0.07316 0.07454 1.55489 A39 1.92852 -0.00029 0.00000 0.00072 0.00083 1.92935 A40 1.88074 0.00226 0.00000 0.00790 0.00837 1.88911 A41 1.95396 -0.00316 0.00000 -0.01270 -0.01367 1.94029 A42 1.85705 -0.00031 0.00000 0.00035 0.00016 1.85722 A43 1.94040 0.00200 0.00000 0.00899 0.00873 1.94913 A44 1.89934 -0.00035 0.00000 -0.00469 -0.00378 1.89556 A45 1.96621 0.00159 0.00000 -0.00893 -0.00997 1.95624 A46 1.95219 0.00028 0.00000 0.00219 0.00278 1.95497 A47 1.83760 -0.00062 0.00000 0.00700 0.00699 1.84458 A48 1.94808 -0.00173 0.00000 -0.00221 -0.00260 1.94548 A49 1.88978 0.00002 0.00000 -0.00318 -0.00210 1.88767 A50 1.86236 0.00047 0.00000 0.00638 0.00618 1.86854 A51 1.85589 -0.00028 0.00000 -0.00514 -0.00584 1.85005 A52 2.29034 -0.00002 0.00000 0.00064 0.00097 2.29131 A53 2.13695 0.00030 0.00000 0.00453 0.00485 2.14180 A54 1.85273 0.00146 0.00000 0.00702 0.00629 1.85902 A55 2.29164 -0.00067 0.00000 -0.00406 -0.00372 2.28792 A56 2.13824 -0.00078 0.00000 -0.00255 -0.00224 2.13600 A57 1.93972 -0.00202 0.00000 -0.01018 -0.01090 1.92881 D1 -1.17371 0.00058 0.00000 0.01626 0.01644 -1.15727 D2 -1.22647 -0.00058 0.00000 0.05122 0.05160 -1.17487 D3 -2.94192 -0.00115 0.00000 -0.00670 -0.00682 -2.94874 D4 0.61703 0.00058 0.00000 0.01472 0.01462 0.63164 D5 1.71309 0.00099 0.00000 0.02148 0.02153 1.73462 D6 1.66033 -0.00018 0.00000 0.05644 0.05669 1.71702 D7 -0.05512 -0.00074 0.00000 -0.00147 -0.00173 -0.05685 D8 -2.77936 0.00099 0.00000 0.01994 0.01971 -2.75965 D9 0.06540 -0.00071 0.00000 0.00360 0.00346 0.06886 D10 2.91488 -0.00022 0.00000 0.02440 0.02415 2.93904 D11 -2.82323 -0.00068 0.00000 -0.00164 -0.00164 -2.82487 D12 0.02625 -0.00020 0.00000 0.01917 0.01906 0.04531 D13 0.99604 0.00341 0.00000 -0.06893 -0.07047 0.92557 D14 -0.93485 0.00176 0.00000 -0.07657 -0.07704 -1.01190 D15 -1.07763 -0.00092 0.00000 -0.08443 -0.08528 -1.16290 D16 -3.00852 -0.00258 0.00000 -0.09207 -0.09185 -3.10037 D17 -0.72651 -0.00270 0.00000 -0.07411 -0.07464 -0.80114 D18 -2.93768 -0.00188 0.00000 -0.06568 -0.06537 -3.00305 D19 1.32947 -0.00222 0.00000 -0.07836 -0.07818 1.25129 D20 1.03081 0.00097 0.00000 -0.03389 -0.03498 0.99583 D21 -1.18036 0.00179 0.00000 -0.02546 -0.02571 -1.20607 D22 3.08679 0.00145 0.00000 -0.03814 -0.03852 3.04827 D23 1.44972 0.00006 0.00000 -0.05356 -0.05523 1.39448 D24 -0.76146 0.00088 0.00000 -0.04513 -0.04596 -0.80742 D25 -2.77749 0.00054 0.00000 -0.05780 -0.05878 -2.83627 D26 2.82665 -0.00094 0.00000 -0.05604 -0.05686 2.76979 D27 0.61548 -0.00012 0.00000 -0.04761 -0.04759 0.56789 D28 -1.40056 -0.00046 0.00000 -0.06028 -0.06041 -1.46096 D29 1.10938 0.00043 0.00000 0.00119 0.00078 1.11016 D30 -1.73974 0.00035 0.00000 -0.01915 -0.01946 -1.75920 D31 1.15881 -0.00160 0.00000 0.02392 0.02274 1.18154 D32 -1.69031 -0.00168 0.00000 0.00358 0.00249 -1.68782 D33 2.89298 0.00012 0.00000 0.02935 0.02963 2.92262 D34 0.04387 0.00004 0.00000 0.00901 0.00938 0.05325 D35 -0.61426 0.00062 0.00000 0.03472 0.03538 -0.57888 D36 2.81981 0.00055 0.00000 0.01438 0.01513 2.83494 D37 -0.98907 0.00461 0.00000 -0.05125 -0.05118 -1.04025 D38 0.94504 0.00375 0.00000 -0.04556 -0.04637 0.89867 D39 1.14759 0.00125 0.00000 -0.05798 -0.05796 1.08963 D40 3.08170 0.00039 0.00000 -0.05230 -0.05315 3.02855 D41 2.60994 -0.00220 0.00000 -0.09085 -0.09136 2.51858 D42 -1.65103 -0.00143 0.00000 -0.08553 -0.08590 -1.73693 D43 0.43690 -0.00229 0.00000 -0.09381 -0.09336 0.34354 D44 0.82839 0.00066 0.00000 -0.06235 -0.06232 0.76607 D45 2.85060 0.00143 0.00000 -0.05703 -0.05686 2.79374 D46 -1.34465 0.00057 0.00000 -0.06531 -0.06433 -1.40897 D47 0.42005 0.00001 0.00000 -0.06574 -0.06518 0.35487 D48 2.44226 0.00078 0.00000 -0.06042 -0.05971 2.38255 D49 -1.75299 -0.00008 0.00000 -0.06870 -0.06718 -1.82017 D50 -0.88807 -0.00131 0.00000 -0.08703 -0.08684 -0.97491 D51 1.13415 -0.00054 0.00000 -0.08171 -0.08138 1.05277 D52 -3.06110 -0.00140 0.00000 -0.08999 -0.08885 3.13324 D53 -0.01501 0.00259 0.00000 0.09413 0.09381 0.07880 D54 1.72953 0.00203 0.00000 0.10046 0.09953 1.82905 D55 -0.04090 0.00128 0.00000 0.12570 0.12407 0.08316 D56 -1.78282 0.00167 0.00000 0.04757 0.04692 -1.73590 D57 -1.73023 0.00015 0.00000 0.01945 0.02021 -1.71002 D58 0.01430 -0.00040 0.00000 0.02578 0.02593 0.04023 D59 -1.75613 -0.00116 0.00000 0.05102 0.05047 -1.70566 D60 2.78514 -0.00077 0.00000 -0.02711 -0.02668 2.75846 D61 0.00388 0.00165 0.00000 0.12882 0.12990 0.13379 D62 1.74842 0.00109 0.00000 0.13516 0.13562 1.88404 D63 -0.02201 0.00033 0.00000 0.16040 0.16016 0.13815 D64 -1.76393 0.00073 0.00000 0.08227 0.08301 -1.68091 D65 1.75274 0.00194 0.00000 0.07774 0.07805 1.83079 D66 -2.78590 0.00139 0.00000 0.08407 0.08376 -2.70214 D67 1.72685 0.00063 0.00000 0.10932 0.10830 1.83515 D68 -0.01507 0.00102 0.00000 0.03119 0.03115 0.01609 D69 1.89948 -0.00076 0.00000 -0.04679 -0.04786 1.85162 D70 -1.24517 -0.00001 0.00000 -0.03604 -0.03685 -1.28202 D71 -2.85688 0.00040 0.00000 -0.00815 -0.00823 -2.86511 D72 0.28166 0.00116 0.00000 0.00260 0.00278 0.28444 D73 -0.02634 -0.00157 0.00000 -0.06374 -0.06352 -0.08986 D74 3.11220 -0.00081 0.00000 -0.05299 -0.05251 3.05969 D75 2.28600 -0.00004 0.00000 -0.05324 -0.05469 2.23131 D76 -0.85865 0.00071 0.00000 -0.04249 -0.04368 -0.90233 D77 -1.87349 0.00071 0.00000 0.02394 0.02548 -1.84801 D78 1.23148 0.00087 0.00000 0.03703 0.03814 1.26963 D79 0.05104 -0.00009 0.00000 0.01259 0.01244 0.06349 D80 -3.12717 0.00008 0.00000 0.02567 0.02511 -3.10206 D81 2.85229 -0.00020 0.00000 -0.03782 -0.03726 2.81503 D82 -0.32593 -0.00004 0.00000 -0.02474 -0.02459 -0.35052 D83 -2.26835 0.00118 0.00000 0.02919 0.02980 -2.23856 D84 0.83662 0.00134 0.00000 0.04227 0.04246 0.87908 D85 0.21393 -0.00202 0.00000 0.08488 0.08430 0.29823 D86 2.42730 -0.00177 0.00000 0.07883 0.07799 2.50528 D87 -1.81104 -0.00218 0.00000 0.08339 0.08273 -1.72831 D88 -1.95248 -0.00081 0.00000 0.08662 0.08687 -1.86561 D89 0.26089 -0.00056 0.00000 0.08057 0.08055 0.34144 D90 2.30573 -0.00097 0.00000 0.08513 0.08530 2.39103 D91 2.29091 -0.00139 0.00000 0.08384 0.08392 2.37483 D92 -1.77891 -0.00113 0.00000 0.07779 0.07761 -1.70130 D93 0.26594 -0.00155 0.00000 0.08235 0.08235 0.34829 D94 0.06065 0.00143 0.00000 0.07291 0.07166 0.13231 D95 -3.07823 0.00076 0.00000 0.06334 0.06184 -3.01639 D96 -0.06946 -0.00089 0.00000 -0.05477 -0.05410 -0.12356 D97 3.10475 -0.00103 0.00000 -0.06635 -0.06534 3.03941 Item Value Threshold Converged? Maximum Force 0.036687 0.000450 NO RMS Force 0.003523 0.000300 NO Maximum Displacement 0.274153 0.001800 NO RMS Displacement 0.055770 0.001200 NO Predicted change in Energy=-8.352350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932304 -0.799474 1.474635 2 6 0 1.339084 -1.448976 0.363114 3 6 0 1.417152 1.259746 0.360881 4 6 0 1.009138 0.595435 1.497061 5 1 0 0.354683 -1.310313 2.219420 6 1 0 0.523247 1.137376 2.284395 7 6 0 -0.249607 -0.701366 -1.031303 8 1 0 0.186207 -1.311086 -1.798175 9 6 0 -0.278483 0.662676 -0.978723 10 1 0 0.096506 1.340664 -1.705864 11 1 0 1.283989 2.325437 0.305633 12 1 0 1.126047 -2.498546 0.250831 13 6 0 2.432709 0.653510 -0.587087 14 1 0 2.198625 0.913001 -1.610727 15 1 0 3.401394 1.092961 -0.373305 16 6 0 2.532889 -0.889523 -0.392885 17 1 0 2.690590 -1.397251 -1.333968 18 1 0 3.397663 -1.096629 0.229475 19 6 0 -1.350783 -1.230249 -0.197820 20 6 0 -1.390622 1.056504 -0.087692 21 8 0 -1.928141 -0.125200 0.421414 22 8 0 -1.805568 2.131178 0.219591 23 8 0 -1.736910 -2.344445 -0.018721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350111 0.000000 3 C 2.390797 2.709847 0.000000 4 C 1.397203 2.360998 1.377929 0.000000 5 H 1.072057 2.105740 3.344878 2.140558 0.000000 6 H 2.138791 3.323571 2.124605 1.072233 2.454347 7 C 2.772411 2.242155 2.926128 3.107854 3.362021 8 H 3.395540 2.453428 3.575741 3.894947 4.021126 9 C 3.102072 2.979282 2.241921 2.791415 3.810736 10 H 3.923559 3.688734 2.453994 3.412769 4.743647 11 H 3.354894 3.775252 1.075399 2.118478 4.212466 12 H 2.102874 1.076843 3.771155 3.337585 2.425333 13 C 2.934804 2.553301 1.515758 2.524599 4.006404 14 H 3.749079 3.195902 2.148993 3.342764 4.797215 15 H 3.618369 3.355127 2.122278 3.077124 4.666947 16 C 2.461222 1.519767 2.536216 2.845841 3.427212 17 H 3.367069 2.170099 3.399087 3.848740 4.253302 18 H 2.777899 2.092787 3.080941 3.189813 3.642151 19 C 2.862718 2.756423 3.764795 3.431467 2.959404 20 C 3.358794 3.732552 2.850635 2.912537 3.737737 21 O 3.121868 3.525696 3.621149 3.209974 3.138248 22 O 4.202356 4.767277 3.341449 3.451522 4.528782 23 O 3.426623 3.226360 4.804414 4.298984 3.233182 6 7 8 9 10 6 H 0.000000 7 C 3.869383 0.000000 8 H 4.772414 1.072281 0.000000 9 C 3.393531 1.365360 2.187047 0.000000 10 H 4.018159 2.178236 2.654871 1.062553 0.000000 11 H 2.430168 3.647033 4.342284 2.618332 2.534959 12 H 4.209356 2.601182 2.547898 3.671216 4.430365 13 C 3.482181 3.037736 3.220736 2.739348 2.679867 14 H 4.246081 2.989273 3.005249 2.568687 2.147289 15 H 3.917789 4.120969 4.259944 3.754088 3.572024 16 C 3.913414 2.860990 2.767575 3.264405 3.554379 17 H 4.920798 3.036547 2.548498 3.631101 3.789954 18 H 4.180399 3.879224 3.804051 4.250759 4.536912 19 C 3.908840 1.478850 2.220362 2.311449 3.313371 20 C 3.048972 2.298352 3.319281 1.478475 2.216027 21 O 3.327777 2.293431 3.286848 2.302716 3.282265 22 O 3.267176 3.465408 4.459566 2.434017 2.819605 23 O 4.747181 2.436616 2.816499 3.477267 4.448358 11 12 13 14 15 11 H 0.000000 12 H 4.826879 0.000000 13 C 2.216269 3.513535 0.000000 14 H 2.550288 4.031684 1.081651 0.000000 15 H 2.542314 4.297170 1.084975 1.735008 0.000000 16 C 3.519041 2.232158 1.558429 2.200901 2.164469 17 H 4.304094 2.484398 2.197715 2.378211 2.762114 18 H 4.022929 2.669469 2.158911 2.977020 2.271049 19 C 4.454030 2.818607 4.244395 4.380424 5.292569 20 C 2.986375 4.368821 3.876811 3.901656 4.800658 21 O 4.041881 3.871683 4.543179 4.715681 5.524440 22 O 3.096853 5.479934 4.560397 4.568104 5.342459 23 O 5.571250 2.879744 5.166865 5.351062 6.192225 16 17 18 19 20 16 C 0.000000 17 H 1.080877 0.000000 18 H 1.085385 1.742034 0.000000 19 C 3.903466 4.201358 4.769504 0.000000 20 C 4.390228 4.922439 5.259681 2.289750 0.000000 21 O 4.598701 5.102171 5.417075 1.392094 1.394468 22 O 5.321839 5.922735 6.123108 3.417638 1.192278 23 O 4.526365 4.714849 5.289847 1.192729 3.419229 21 22 23 21 O 0.000000 22 O 2.268700 0.000000 23 O 2.270536 4.482488 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 -0.830513 0.650990 1.436765 2 6 0 -1.256959 1.325218 0.347563 3 6 0 -1.285029 -1.383250 0.265783 4 6 0 -0.881428 -0.745165 1.418452 5 1 0 -0.257238 1.150377 2.192592 6 1 0 -0.380136 -1.300882 2.186286 7 6 0 0.335493 0.648736 -1.078526 8 1 0 -0.116842 1.272523 -1.824226 9 6 0 0.389908 -0.715486 -1.066466 10 1 0 0.022433 -1.378660 -1.810900 11 1 0 -1.132606 -2.444183 0.178210 12 1 0 -1.064120 2.381430 0.264979 13 6 0 -2.318193 -0.768431 -0.657306 14 1 0 -2.086507 -0.993274 -1.689651 15 1 0 -3.277086 -1.231978 -0.450379 16 6 0 -2.445480 0.766081 -0.416948 17 1 0 -2.619088 1.298253 -1.341581 18 1 0 -3.309566 0.938613 0.216809 19 6 0 1.432507 1.173314 -0.236875 20 6 0 1.515317 -1.114548 -0.194632 21 8 0 2.034471 0.061484 0.345707 22 8 0 1.952163 -2.189871 0.078082 23 8 0 1.799243 2.288766 -0.027413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417448 0.8832029 0.6664956 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4446476208 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.607932863 A.U. after 14 cycles Convg = 0.4426D-08 -V/T = 2.0019 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 -0.008447609 0.006961861 0.013188195 2 6 0.009195033 -0.014546752 -0.012432128 3 6 -0.003224571 0.001095517 0.007973432 4 6 0.001364854 0.007424422 -0.006125394 5 1 -0.000221929 0.000729475 0.000869692 6 1 0.000022937 0.000473503 -0.000339309 7 6 0.003638564 -0.006481919 -0.009612641 8 1 -0.002405736 0.003555372 0.003053527 9 6 -0.002918543 -0.003947135 0.000381631 10 1 0.001009449 0.001408292 -0.000041758 11 1 0.000708958 -0.000788588 0.000530879 12 1 0.001187618 0.002139743 0.000309650 13 6 0.001786039 -0.002431172 -0.000410388 14 1 0.001196934 -0.000649081 -0.000083818 15 1 -0.000304734 -0.000114226 0.001295040 16 6 -0.000792660 0.001831041 -0.000811903 17 1 -0.002004843 0.000428903 -0.001087363 18 1 0.000272026 -0.000563635 -0.001034342 19 6 -0.000432398 -0.001604120 0.000608011 20 6 0.000017703 0.004398533 0.004681035 21 8 0.000177823 0.000562392 0.000324912 22 8 -0.000439237 -0.001523400 -0.001139649 23 8 0.000614323 0.001640973 -0.000097314 ------------------------------------------------------------------- Cartesian Forces: Max 0.014546752 RMS 0.004173958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017712796 RMS 0.001737112 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04335 -0.00181 0.00332 0.00704 0.00801 Eigenvalues --- 0.01083 0.01104 0.01420 0.01606 0.01763 Eigenvalues --- 0.02036 0.02083 0.02369 0.02565 0.02813 Eigenvalues --- 0.03439 0.03563 0.03734 0.03999 0.04171 Eigenvalues --- 0.04263 0.04691 0.05609 0.06435 0.06702 Eigenvalues --- 0.07016 0.07327 0.07754 0.08147 0.08510 Eigenvalues --- 0.08918 0.11876 0.11920 0.12034 0.12292 Eigenvalues --- 0.15324 0.16313 0.18737 0.19977 0.21973 Eigenvalues --- 0.22944 0.23580 0.23957 0.24125 0.24681 Eigenvalues --- 0.26376 0.27126 0.28575 0.29363 0.29702 Eigenvalues --- 0.30505 0.30602 0.30839 0.33438 0.35251 Eigenvalues --- 0.35277 0.37373 0.39508 0.40859 0.44892 Eigenvalues --- 0.56026 0.85612 0.86959 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43665 0.41946 0.27299 0.23478 0.20773 R10 D66 D60 D81 D36 1 0.18612 -0.14937 0.14085 0.13851 0.13173 RFO step: Lambda0=1.655658834D-05 Lambda=-3.48136722D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.07021885 RMS(Int)= 0.00419649 Iteration 2 RMS(Cart)= 0.00403441 RMS(Int)= 0.00144033 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00144026 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55134 0.01771 0.00000 0.06353 0.06429 2.61563 R2 2.64033 0.00310 0.00000 0.00533 0.00579 2.64612 R3 2.02589 0.00038 0.00000 0.00072 0.00072 2.02662 R4 4.23706 0.00036 0.00000 0.00414 0.00375 4.24081 R5 4.63631 -0.00036 0.00000 0.14757 0.14734 4.78364 R6 2.03494 -0.00182 0.00000 -0.00515 -0.00425 2.03069 R7 2.87194 -0.00086 0.00000 -0.00313 -0.00270 2.86924 R8 2.60391 -0.00637 0.00000 -0.01155 -0.01193 2.59198 R9 4.23662 0.00068 0.00000 -0.04100 -0.04438 4.19224 R10 4.63738 0.00055 0.00000 -0.00520 -0.00610 4.63127 R11 2.03221 -0.00186 0.00000 -0.00076 0.00223 2.03444 R12 2.86437 0.00378 0.00000 0.01455 0.01430 2.87867 R13 2.02623 -0.00002 0.00000 0.00079 0.00079 2.02702 R14 2.02632 -0.00419 0.00000 -0.03347 -0.03244 1.99388 R15 2.58016 0.00196 0.00000 0.00995 0.01000 2.59016 R16 4.91552 -0.00029 0.00000 0.01408 0.01560 4.93112 R17 2.79462 0.00048 0.00000 0.00200 0.00243 2.79705 R18 2.00793 0.00093 0.00000 0.01692 0.01982 2.02776 R19 4.94793 0.00110 0.00000 0.03321 0.03254 4.98047 R20 2.79391 0.00220 0.00000 0.00784 0.00777 2.80168 R21 2.04402 -0.00034 0.00000 0.00015 0.00015 2.04418 R22 2.05031 -0.00006 0.00000 -0.00019 -0.00019 2.05012 R23 2.94500 -0.00074 0.00000 -0.01536 -0.01550 2.92950 R24 2.04256 0.00045 0.00000 0.00111 0.00111 2.04367 R25 2.05108 -0.00027 0.00000 -0.00062 -0.00062 2.05046 R26 2.63068 0.00168 0.00000 0.00775 0.00735 2.63803 R27 2.25393 -0.00175 0.00000 -0.00228 -0.00228 2.25165 R28 2.63516 0.00021 0.00000 -0.00607 -0.00657 2.62859 R29 2.25308 -0.00151 0.00000 -0.00349 -0.00349 2.24959 A1 2.06795 -0.00284 0.00000 -0.00553 -0.00527 2.06268 A2 2.10024 0.00246 0.00000 0.00961 0.00928 2.10953 A3 2.08771 0.00037 0.00000 0.00038 0.00003 2.08774 A4 1.70936 -0.00150 0.00000 -0.00800 -0.00715 1.70220 A5 2.16112 -0.00244 0.00000 -0.02834 -0.03070 2.13042 A6 2.08878 0.00182 0.00000 0.00720 0.00646 2.09523 A7 2.05909 -0.00113 0.00000 -0.00642 -0.00647 2.05262 A8 1.69560 0.00008 0.00000 -0.01234 -0.01474 1.68086 A9 1.44039 0.00044 0.00000 0.05313 0.05295 1.49334 A10 1.48089 0.00076 0.00000 -0.03535 -0.03426 1.44663 A11 2.05142 -0.00015 0.00000 0.00474 0.00568 2.05710 A12 1.71160 0.00052 0.00000 -0.04766 -0.04724 1.66437 A13 2.15434 0.00050 0.00000 -0.05248 -0.05622 2.09812 A14 2.07539 -0.00097 0.00000 0.00451 0.00490 2.08029 A15 2.11912 0.00108 0.00000 -0.00005 0.00091 2.12003 A16 1.59733 -0.00131 0.00000 0.02921 0.02692 1.62425 A17 1.42773 0.00007 0.00000 -0.01136 -0.00906 1.41866 A18 1.41723 -0.00062 0.00000 0.07966 0.08018 1.49742 A19 2.03441 -0.00011 0.00000 -0.01176 -0.01292 2.02148 A20 2.07643 0.00177 0.00000 0.00819 0.00679 2.08322 A21 2.08457 -0.00021 0.00000 0.00254 0.00259 2.08716 A22 2.08975 -0.00144 0.00000 -0.00393 -0.00324 2.08652 A23 1.90091 -0.00053 0.00000 -0.01412 -0.01796 1.88294 A24 1.62867 -0.00021 0.00000 -0.08122 -0.08138 1.54729 A25 2.21957 0.00044 0.00000 -0.01340 -0.01277 2.20680 A26 1.31264 0.00046 0.00000 0.11408 0.11590 1.42854 A27 2.09712 0.00096 0.00000 0.02945 0.02994 2.12706 A28 2.32190 -0.00091 0.00000 -0.02266 -0.02955 2.29235 A29 1.89635 -0.00129 0.00000 -0.01579 -0.01697 1.87938 A30 1.43932 0.00060 0.00000 -0.09615 -0.09689 1.34243 A31 1.84739 0.00146 0.00000 0.01508 0.01219 1.85957 A32 1.70911 -0.00193 0.00000 0.00174 0.00255 1.71166 A33 2.21886 -0.00048 0.00000 -0.00459 -0.00259 2.21627 A34 2.26621 0.00090 0.00000 0.00876 0.00142 2.26763 A35 1.88098 0.00139 0.00000 0.01112 0.01177 1.89275 A36 1.28687 -0.00051 0.00000 -0.02996 -0.02729 1.25958 A37 2.10357 -0.00072 0.00000 -0.02086 -0.02347 2.08010 A38 1.55489 -0.00120 0.00000 0.04924 0.05026 1.60515 A39 1.92935 0.00015 0.00000 -0.00218 -0.00187 1.92748 A40 1.88911 -0.00108 0.00000 -0.00680 -0.00712 1.88199 A41 1.94029 0.00208 0.00000 0.01370 0.01372 1.95401 A42 1.85722 0.00047 0.00000 0.00259 0.00259 1.85980 A43 1.94913 -0.00172 0.00000 -0.01263 -0.01366 1.93547 A44 1.89556 0.00003 0.00000 0.00504 0.00611 1.90167 A45 1.95624 0.00006 0.00000 0.00014 -0.00076 1.95548 A46 1.95497 -0.00050 0.00000 -0.00892 -0.00886 1.94611 A47 1.84458 0.00027 0.00000 0.00606 0.00651 1.85110 A48 1.94548 0.00031 0.00000 -0.00572 -0.00598 1.93950 A49 1.88767 -0.00037 0.00000 0.00402 0.00479 1.89247 A50 1.86854 0.00024 0.00000 0.00595 0.00582 1.87436 A51 1.85005 0.00044 0.00000 0.00634 0.00661 1.85665 A52 2.29131 -0.00014 0.00000 -0.00118 -0.00140 2.28991 A53 2.14180 -0.00030 0.00000 -0.00529 -0.00553 2.13627 A54 1.85902 -0.00153 0.00000 -0.00780 -0.00820 1.85082 A55 2.28792 0.00111 0.00000 0.00331 0.00334 2.29126 A56 2.13600 0.00043 0.00000 0.00506 0.00510 2.14110 A57 1.92881 0.00100 0.00000 -0.00023 -0.00051 1.92830 D1 -1.15727 -0.00003 0.00000 0.00496 0.00812 -1.14914 D2 -1.17487 0.00050 0.00000 0.05900 0.05773 -1.11715 D3 -2.94874 0.00018 0.00000 -0.00088 0.00100 -2.94773 D4 0.63164 -0.00109 0.00000 -0.01565 -0.01461 0.61704 D5 1.73462 -0.00002 0.00000 0.02501 0.02700 1.76162 D6 1.71702 0.00050 0.00000 0.07905 0.07660 1.79362 D7 -0.05685 0.00018 0.00000 0.01917 0.01988 -0.03697 D8 -2.75965 -0.00109 0.00000 0.00440 0.00427 -2.75538 D9 0.06886 -0.00002 0.00000 0.00733 0.00665 0.07551 D10 2.93904 0.00025 0.00000 0.03453 0.03275 2.97178 D11 -2.82487 -0.00033 0.00000 -0.01394 -0.01335 -2.83823 D12 0.04531 -0.00006 0.00000 0.01326 0.01274 0.05805 D13 0.92557 -0.00146 0.00000 -0.11805 -0.11800 0.80757 D14 -1.01190 0.00011 0.00000 -0.06672 -0.06824 -1.08013 D15 -1.16290 0.00003 0.00000 -0.10676 -0.10655 -1.26945 D16 -3.10037 0.00160 0.00000 -0.05544 -0.05678 3.12603 D17 -0.80114 0.00235 0.00000 0.00116 0.00053 -0.80061 D18 -3.00305 0.00229 0.00000 0.01584 0.01607 -2.98698 D19 1.25129 0.00210 0.00000 0.00974 0.00986 1.26115 D20 0.99583 0.00037 0.00000 -0.01680 -0.01760 0.97823 D21 -1.20607 0.00031 0.00000 -0.00213 -0.00207 -1.20813 D22 3.04827 0.00012 0.00000 -0.00823 -0.00827 3.04000 D23 1.39448 -0.00035 0.00000 -0.05445 -0.05570 1.33878 D24 -0.80742 -0.00041 0.00000 -0.03977 -0.04016 -0.84758 D25 -2.83627 -0.00060 0.00000 -0.04588 -0.04637 -2.88264 D26 2.76979 0.00060 0.00000 -0.01398 -0.01502 2.75477 D27 0.56789 0.00054 0.00000 0.00069 0.00052 0.56841 D28 -1.46096 0.00035 0.00000 -0.00541 -0.00568 -1.46665 D29 1.11016 -0.00034 0.00000 0.02489 0.02231 1.13247 D30 -1.75920 -0.00080 0.00000 -0.00342 -0.00469 -1.76389 D31 1.18154 0.00102 0.00000 0.09345 0.09014 1.27168 D32 -1.68782 0.00055 0.00000 0.06514 0.06314 -1.62468 D33 2.92262 0.00070 0.00000 0.04592 0.04464 2.96726 D34 0.05325 0.00024 0.00000 0.01761 0.01764 0.07089 D35 -0.57888 0.00067 0.00000 0.02022 0.01991 -0.55897 D36 2.83494 0.00020 0.00000 -0.00810 -0.00709 2.82785 D37 -1.04025 -0.00285 0.00000 -0.13394 -0.13482 -1.17507 D38 0.89867 -0.00167 0.00000 -0.11751 -0.11799 0.78068 D39 1.08963 -0.00193 0.00000 -0.13434 -0.13519 0.95444 D40 3.02855 -0.00075 0.00000 -0.11791 -0.11836 2.91019 D41 2.51858 0.00036 0.00000 -0.03861 -0.03942 2.47916 D42 -1.73693 0.00039 0.00000 -0.04063 -0.04144 -1.77837 D43 0.34354 0.00097 0.00000 -0.03059 -0.03026 0.31327 D44 0.76607 0.00042 0.00000 -0.00065 -0.00064 0.76542 D45 2.79374 0.00044 0.00000 -0.00267 -0.00266 2.79108 D46 -1.40897 0.00103 0.00000 0.00737 0.00851 -1.40046 D47 0.35487 -0.00008 0.00000 -0.02635 -0.02480 0.33007 D48 2.38255 -0.00006 0.00000 -0.02837 -0.02682 2.35573 D49 -1.82017 0.00053 0.00000 -0.01833 -0.01564 -1.83581 D50 -0.97491 0.00015 0.00000 -0.06062 -0.05998 -1.03489 D51 1.05277 0.00017 0.00000 -0.06264 -0.06200 0.99077 D52 3.13324 0.00076 0.00000 -0.05260 -0.05083 3.08241 D53 0.07880 -0.00043 0.00000 0.12907 0.13025 0.20905 D54 1.82905 0.00025 0.00000 0.15746 0.15772 1.98677 D55 0.08316 0.00072 0.00000 0.20164 0.20205 0.28522 D56 -1.73590 0.00061 0.00000 0.11695 0.11787 -1.61803 D57 -1.71002 -0.00095 0.00000 0.03251 0.03354 -1.67648 D58 0.04023 -0.00027 0.00000 0.06090 0.06100 0.10124 D59 -1.70566 0.00020 0.00000 0.10508 0.10534 -1.60032 D60 2.75846 0.00009 0.00000 0.02038 0.02115 2.77962 D61 0.13379 -0.00060 0.00000 0.18957 0.18832 0.32211 D62 1.88404 0.00009 0.00000 0.21796 0.21579 2.09983 D63 0.13815 0.00055 0.00000 0.26214 0.26012 0.39828 D64 -1.68091 0.00045 0.00000 0.17744 0.17594 -1.50498 D65 1.83079 -0.00141 0.00000 0.02489 0.02608 1.85687 D66 -2.70214 -0.00073 0.00000 0.05329 0.05355 -2.64860 D67 1.83515 -0.00026 0.00000 0.09747 0.09788 1.93303 D68 0.01609 -0.00037 0.00000 0.01277 0.01369 0.02978 D69 1.85162 -0.00057 0.00000 -0.08475 -0.08571 1.76590 D70 -1.28202 -0.00033 0.00000 -0.06443 -0.06521 -1.34723 D71 -2.86511 0.00000 0.00000 -0.03177 -0.03167 -2.89678 D72 0.28444 0.00024 0.00000 -0.01145 -0.01117 0.27327 D73 -0.08986 0.00033 0.00000 -0.03531 -0.03541 -0.12527 D74 3.05969 0.00057 0.00000 -0.01499 -0.01491 3.04479 D75 2.23131 -0.00060 0.00000 -0.09406 -0.09428 2.13702 D76 -0.90233 -0.00037 0.00000 -0.07374 -0.07378 -0.97611 D77 -1.84801 -0.00092 0.00000 -0.00551 -0.00446 -1.85247 D78 1.26963 -0.00040 0.00000 0.02222 0.02273 1.29236 D79 0.06349 0.00027 0.00000 0.01440 0.01295 0.07644 D80 -3.10206 0.00080 0.00000 0.04212 0.04015 -3.06191 D81 2.81503 0.00063 0.00000 -0.01894 -0.01815 2.79687 D82 -0.35052 0.00116 0.00000 0.00879 0.00904 -0.34148 D83 -2.23856 -0.00057 0.00000 -0.01856 -0.01511 -2.25366 D84 0.87908 -0.00004 0.00000 0.00916 0.01209 0.89117 D85 0.29823 -0.00002 0.00000 0.02688 0.02718 0.32541 D86 2.50528 -0.00040 0.00000 0.01053 0.01012 2.51541 D87 -1.72831 -0.00016 0.00000 0.01696 0.01671 -1.71161 D88 -1.86561 -0.00050 0.00000 0.02886 0.02961 -1.83600 D89 0.34144 -0.00088 0.00000 0.01250 0.01256 0.35400 D90 2.39103 -0.00063 0.00000 0.01894 0.01914 2.41017 D91 2.37483 -0.00009 0.00000 0.02991 0.03065 2.40549 D92 -1.70130 -0.00047 0.00000 0.01356 0.01360 -1.68770 D93 0.34829 -0.00023 0.00000 0.01999 0.02018 0.36847 D94 0.13231 0.00003 0.00000 0.04612 0.04575 0.17806 D95 -3.01639 -0.00017 0.00000 0.02799 0.02749 -2.98889 D96 -0.12356 -0.00008 0.00000 -0.03747 -0.03601 -0.15957 D97 3.03941 -0.00056 0.00000 -0.06221 -0.06028 2.97913 Item Value Threshold Converged? Maximum Force 0.017713 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.320089 0.001800 NO RMS Displacement 0.071900 0.001200 NO Predicted change in Energy=-2.655607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862626 -0.734888 1.477702 2 6 0 1.299305 -1.444704 0.372579 3 6 0 1.434324 1.279552 0.319847 4 6 0 0.979974 0.660290 1.456252 5 1 0 0.260407 -1.204618 2.230572 6 1 0 0.510330 1.243127 2.224570 7 6 0 -0.217580 -0.673478 -1.090443 8 1 0 0.214101 -1.193661 -1.900585 9 6 0 -0.290847 0.687235 -0.942854 10 1 0 -0.001681 1.430861 -1.660366 11 1 0 1.371668 2.351715 0.245288 12 1 0 1.064662 -2.488974 0.276668 13 6 0 2.444241 0.608194 -0.602038 14 1 0 2.214135 0.825440 -1.636446 15 1 0 3.417142 1.045165 -0.403352 16 6 0 2.520683 -0.921447 -0.362123 17 1 0 2.683814 -1.453724 -1.289288 18 1 0 3.369160 -1.125569 0.282677 19 6 0 -1.279620 -1.274339 -0.252686 20 6 0 -1.371955 0.996776 0.023298 21 8 0 -1.834191 -0.229744 0.488963 22 8 0 -1.824866 2.035178 0.388975 23 8 0 -1.643723 -2.402957 -0.137032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384134 0.000000 3 C 2.392788 2.728110 0.000000 4 C 1.400268 2.389000 1.371618 0.000000 5 H 1.072440 2.142216 3.346648 2.143649 0.000000 6 H 2.143471 3.358094 2.117324 1.072650 2.460479 7 C 2.786752 2.244139 2.920964 3.114278 3.397017 8 H 3.470429 2.531395 3.540628 3.910505 4.131431 9 C 3.035132 2.967172 2.218438 2.715037 3.735455 10 H 3.909599 3.754238 2.450764 3.357191 4.706787 11 H 3.362304 3.799242 1.076577 2.116784 4.221820 12 H 2.135443 1.074595 3.786859 3.363993 2.472678 13 C 2.937804 2.544631 1.523328 2.526529 4.009875 14 H 3.736190 3.166488 2.154392 3.333948 4.784560 15 H 3.637651 3.359576 2.123564 3.089667 4.686583 16 C 2.483730 1.518338 2.547480 2.860448 3.451246 17 H 3.389644 2.163042 3.409009 3.861362 4.280697 18 H 2.804180 2.096242 3.087002 3.205430 3.669453 19 C 2.806148 2.659103 3.770364 3.430601 2.922861 20 C 3.179198 3.635719 2.836036 2.774554 3.518920 21 O 2.916436 3.362807 3.604131 3.106016 2.893255 22 O 4.010138 4.676568 3.346351 3.300988 4.270378 23 O 3.416374 3.136776 4.821202 4.336569 3.266081 6 7 8 9 10 6 H 0.000000 7 C 3.897761 0.000000 8 H 4.800270 1.055116 0.000000 9 C 3.314134 1.370653 2.170251 0.000000 10 H 3.923026 2.190814 2.644311 1.073042 0.000000 11 H 2.426609 3.669017 4.302840 2.635552 2.523010 12 H 4.246196 2.609437 2.672399 3.662368 4.500477 13 C 3.483227 2.994414 3.147448 2.757374 2.789153 14 H 4.240856 2.908284 2.854238 2.602903 2.297161 15 H 3.923611 4.078852 4.184916 3.764088 3.662949 16 C 3.926561 2.844297 2.785909 3.290867 3.685255 17 H 4.933988 3.011049 2.557499 3.681349 3.958587 18 H 4.189819 3.867111 3.837404 4.264251 4.655461 19 C 3.959590 1.480134 2.225596 2.302558 3.306478 20 C 2.906765 2.315761 3.318872 1.482586 2.213777 21 O 3.267791 2.303227 3.291592 2.296271 3.276480 22 O 3.074068 3.479778 4.452512 2.438018 2.808736 23 O 4.848819 2.435975 2.832671 3.468272 4.440159 11 12 13 14 15 11 H 0.000000 12 H 4.850516 0.000000 13 C 2.215455 3.502543 0.000000 14 H 2.565188 3.995827 1.081732 0.000000 15 H 2.512324 4.299619 1.084876 1.736671 0.000000 16 C 3.521757 2.232755 1.550227 2.183915 2.161689 17 H 4.307902 2.479035 2.186598 2.352808 2.750835 18 H 4.010347 2.677614 2.155024 2.970447 2.277065 19 C 4.519466 2.692807 4.187256 4.304670 5.240455 20 C 3.067998 4.260487 3.886566 3.955269 4.808308 21 O 4.123208 3.681377 4.494152 4.692518 5.477054 22 O 3.215380 5.369351 4.609085 4.677534 5.393195 23 O 5.643197 2.741149 5.098501 5.249177 6.129668 16 17 18 19 20 16 C 0.000000 17 H 1.081465 0.000000 18 H 1.085056 1.745983 0.000000 19 C 3.818221 4.100675 4.681869 0.000000 20 C 4.356691 4.917021 5.200942 2.289684 0.000000 21 O 4.490850 5.007262 5.283930 1.395984 1.390991 22 O 5.309385 5.942827 6.081079 3.414956 1.190431 23 O 4.425813 4.577808 5.190075 1.191523 3.414344 21 22 23 21 O 0.000000 22 O 2.267147 0.000000 23 O 2.269582 4.472867 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 -0.701085 0.485155 1.483039 2 6 0 -1.163769 1.304000 0.467538 3 6 0 -1.320177 -1.400657 0.146674 4 6 0 -0.829208 -0.900327 1.325637 5 1 0 -0.074299 0.874455 2.261315 6 1 0 -0.342209 -1.559252 2.017901 7 6 0 0.305257 0.676417 -1.108617 8 1 0 -0.145442 1.277023 -1.849841 9 6 0 0.372720 -0.692547 -1.099980 10 1 0 0.057851 -1.359295 -1.879547 11 1 0 -1.267518 -2.460233 -0.036477 12 1 0 -0.924305 2.351571 0.469737 13 6 0 -2.350931 -0.635879 -0.673806 14 1 0 -2.151898 -0.749472 -1.730985 15 1 0 -3.320970 -1.086221 -0.491672 16 6 0 -2.409324 0.862374 -0.280066 17 1 0 -2.594824 1.485537 -1.144255 18 1 0 -3.237624 1.004672 0.406240 19 6 0 1.395037 1.185644 -0.246140 20 6 0 1.478540 -1.102079 -0.201367 21 8 0 1.962787 0.069580 0.370976 22 8 0 1.934039 -2.173882 0.045385 23 8 0 1.770534 2.295379 -0.028848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2420652 0.9079116 0.6807808 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.4716676357 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.607358846 A.U. after 16 cycles Convg = 0.4388D-08 -V/T = 2.0019 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 0.006238008 -0.003217003 -0.008020297 2 6 -0.003003264 0.007459479 0.009736093 3 6 0.000061683 0.000507396 -0.004177900 4 6 0.001670306 -0.005937401 0.004262782 5 1 0.000358800 0.000214876 -0.000937339 6 1 -0.000536817 -0.000420177 -0.000480050 7 6 -0.006856418 0.005938606 0.010485149 8 1 0.002657162 -0.005573503 -0.005595686 9 6 0.001788402 0.008551794 -0.006870435 10 1 0.000788838 -0.004059323 0.004069685 11 1 -0.001085883 -0.001893403 0.000253003 12 1 0.000737656 0.001081860 0.001545420 13 6 -0.000335727 0.001570340 -0.000278772 14 1 0.000287809 0.001036323 -0.000114643 15 1 -0.000063114 -0.000272584 0.000916113 16 6 -0.000716367 -0.000375339 0.000634619 17 1 -0.000944735 0.000387555 -0.000343820 18 1 0.000603834 -0.001012189 -0.000833267 19 6 0.001750457 -0.002243000 -0.000803633 20 6 0.000011054 -0.001750668 -0.003189595 21 8 -0.001439254 -0.000252066 -0.001772314 22 8 -0.000297073 0.001916572 0.001454185 23 8 -0.001675357 -0.001658144 0.000060703 ------------------------------------------------------------------- Cartesian Forces: Max 0.010485149 RMS 0.003456222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011438507 RMS 0.001447942 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04328 -0.00127 0.00231 0.00727 0.00878 Eigenvalues --- 0.01078 0.01176 0.01432 0.01605 0.01808 Eigenvalues --- 0.02037 0.02086 0.02406 0.02573 0.02917 Eigenvalues --- 0.03435 0.03562 0.03751 0.04009 0.04238 Eigenvalues --- 0.04274 0.04701 0.05678 0.06465 0.06795 Eigenvalues --- 0.07047 0.07341 0.07756 0.08210 0.08520 Eigenvalues --- 0.08887 0.11868 0.11927 0.12159 0.12356 Eigenvalues --- 0.15286 0.16284 0.18830 0.19951 0.21960 Eigenvalues --- 0.23311 0.23519 0.23881 0.24064 0.24671 Eigenvalues --- 0.26355 0.27066 0.28564 0.29363 0.29701 Eigenvalues --- 0.30500 0.30548 0.30836 0.33388 0.35250 Eigenvalues --- 0.35277 0.37333 0.39853 0.41066 0.44915 Eigenvalues --- 0.55946 0.85606 0.86982 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43419 0.41557 0.27368 0.23608 0.21957 R10 D66 D60 D81 D71 1 0.18615 -0.14526 0.14205 0.13661 -0.13426 RFO step: Lambda0=6.922528125D-05 Lambda=-3.46518716D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07448819 RMS(Int)= 0.00329796 Iteration 2 RMS(Cart)= 0.00365194 RMS(Int)= 0.00129069 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00129066 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61563 -0.01144 0.00000 -0.01898 -0.01819 2.59744 R2 2.64612 -0.00371 0.00000 -0.00703 -0.00591 2.64021 R3 2.02662 -0.00095 0.00000 -0.00060 -0.00060 2.02602 R4 4.24081 0.00186 0.00000 -0.02063 -0.02217 4.21864 R5 4.78364 0.00168 0.00000 -0.10824 -0.10805 4.67560 R6 2.03069 -0.00128 0.00000 -0.00361 -0.00218 2.02851 R7 2.86924 -0.00027 0.00000 -0.00038 -0.00019 2.86905 R8 2.59198 0.00271 0.00000 0.00135 0.00163 2.59361 R9 4.19224 0.00128 0.00000 0.03460 0.03167 4.22391 R10 4.63127 -0.00131 0.00000 0.02320 0.02326 4.65453 R11 2.03444 -0.00056 0.00000 -0.00667 -0.00431 2.03013 R12 2.87867 -0.00197 0.00000 -0.00621 -0.00639 2.87228 R13 2.02702 -0.00034 0.00000 -0.00047 -0.00047 2.02655 R14 1.99388 0.00582 0.00000 0.01436 0.01511 2.00899 R15 2.59016 0.00131 0.00000 0.00126 0.00050 2.59066 R16 4.93112 0.00062 0.00000 -0.01692 -0.01613 4.91499 R17 2.79705 0.00043 0.00000 0.00158 0.00188 2.79893 R18 2.02776 -0.00459 0.00000 -0.01411 -0.01212 2.01563 R19 4.98047 -0.00122 0.00000 -0.01279 -0.01321 4.96726 R20 2.80168 -0.00058 0.00000 -0.00336 -0.00347 2.79822 R21 2.04418 0.00026 0.00000 -0.00040 -0.00040 2.04378 R22 2.05012 0.00000 0.00000 0.00006 0.00006 2.05017 R23 2.92950 0.00025 0.00000 0.00981 0.00972 2.93922 R24 2.04367 -0.00004 0.00000 0.00010 0.00010 2.04377 R25 2.05046 0.00017 0.00000 0.00012 0.00012 2.05058 R26 2.63803 -0.00017 0.00000 -0.00459 -0.00473 2.63330 R27 2.25165 0.00209 0.00000 0.00063 0.00063 2.25228 R28 2.62859 0.00089 0.00000 0.00508 0.00474 2.63333 R29 2.24959 0.00223 0.00000 0.00178 0.00178 2.25137 A1 2.06268 0.00205 0.00000 0.00587 0.00536 2.06804 A2 2.10953 -0.00131 0.00000 -0.00740 -0.00720 2.10232 A3 2.08774 -0.00077 0.00000 -0.00055 -0.00049 2.08725 A4 1.70220 0.00165 0.00000 -0.00234 -0.00186 1.70034 A5 2.13042 0.00287 0.00000 0.01573 0.01377 2.14419 A6 2.09523 -0.00214 0.00000 -0.00582 -0.00619 2.08905 A7 2.05262 0.00059 0.00000 0.01548 0.01506 2.06768 A8 1.68086 -0.00078 0.00000 0.00391 0.00173 1.68259 A9 1.49334 -0.00028 0.00000 -0.03867 -0.03837 1.45497 A10 1.44663 -0.00149 0.00000 0.02415 0.02446 1.47109 A11 2.05710 0.00129 0.00000 -0.01116 -0.01004 2.04706 A12 1.66437 0.00095 0.00000 0.02803 0.02834 1.69271 A13 2.09812 0.00038 0.00000 0.03941 0.03628 2.13440 A14 2.08029 0.00014 0.00000 -0.00402 -0.00297 2.07732 A15 2.12003 -0.00095 0.00000 -0.00658 -0.00683 2.11319 A16 1.62425 0.00038 0.00000 -0.00406 -0.00577 1.61848 A17 1.41866 0.00025 0.00000 0.01881 0.02013 1.43879 A18 1.49742 -0.00014 0.00000 -0.05287 -0.05206 1.44536 A19 2.02148 0.00074 0.00000 0.01011 0.00963 2.03111 A20 2.08322 -0.00060 0.00000 -0.00106 -0.00232 2.08090 A21 2.08716 -0.00001 0.00000 -0.00252 -0.00222 2.08494 A22 2.08652 0.00048 0.00000 0.00183 0.00252 2.08903 A23 1.88294 0.00007 0.00000 0.01129 0.00779 1.89074 A24 1.54729 0.00158 0.00000 0.06244 0.06308 1.61037 A25 2.20680 0.00066 0.00000 0.00496 0.00612 2.21291 A26 1.42854 -0.00077 0.00000 -0.08437 -0.08292 1.34562 A27 2.12706 -0.00218 0.00000 -0.01556 -0.01585 2.11121 A28 2.29235 -0.00040 0.00000 0.02339 0.01719 2.30954 A29 1.87938 0.00148 0.00000 0.00692 0.00618 1.88556 A30 1.34243 0.00034 0.00000 0.08651 0.08685 1.42928 A31 1.85957 -0.00173 0.00000 0.00745 0.00407 1.86365 A32 1.71166 0.00239 0.00000 -0.03499 -0.03385 1.67781 A33 2.21627 0.00068 0.00000 -0.00181 -0.00017 2.21610 A34 2.26763 -0.00145 0.00000 0.01820 0.01130 2.27893 A35 1.89275 -0.00124 0.00000 -0.00543 -0.00466 1.88809 A36 1.25958 0.00037 0.00000 0.03426 0.03620 1.29578 A37 2.08010 0.00055 0.00000 0.01989 0.01756 2.09766 A38 1.60515 0.00150 0.00000 -0.07464 -0.07286 1.53229 A39 1.92748 -0.00025 0.00000 -0.00134 -0.00058 1.92689 A40 1.88199 0.00071 0.00000 -0.00316 -0.00284 1.87915 A41 1.95401 -0.00160 0.00000 0.00410 0.00231 1.95631 A42 1.85980 -0.00019 0.00000 0.00140 0.00109 1.86090 A43 1.93547 0.00151 0.00000 0.00316 0.00285 1.93832 A44 1.90167 -0.00014 0.00000 -0.00456 -0.00313 1.89854 A45 1.95548 0.00020 0.00000 0.00991 0.00753 1.96301 A46 1.94611 -0.00001 0.00000 -0.00324 -0.00262 1.94350 A47 1.85110 -0.00018 0.00000 -0.00166 -0.00086 1.85023 A48 1.93950 0.00012 0.00000 0.00101 0.00126 1.94076 A49 1.89247 -0.00011 0.00000 -0.00279 -0.00156 1.89090 A50 1.87436 -0.00005 0.00000 -0.00401 -0.00443 1.86994 A51 1.85665 -0.00138 0.00000 -0.00274 -0.00258 1.85407 A52 2.28991 0.00150 0.00000 0.00063 0.00054 2.29045 A53 2.13627 -0.00011 0.00000 0.00237 0.00224 2.13852 A54 1.85082 0.00042 0.00000 0.00309 0.00271 1.85353 A55 2.29126 -0.00007 0.00000 0.00041 0.00060 2.29186 A56 2.14110 -0.00035 0.00000 -0.00348 -0.00332 2.13778 A57 1.92830 0.00088 0.00000 0.00228 0.00232 1.93062 D1 -1.14914 0.00027 0.00000 -0.00767 -0.00509 -1.15423 D2 -1.11715 0.00018 0.00000 -0.05425 -0.05422 -1.17136 D3 -2.94773 0.00009 0.00000 -0.00724 -0.00587 -2.95360 D4 0.61704 0.00042 0.00000 -0.00078 -0.00052 0.61652 D5 1.76162 0.00002 0.00000 -0.01788 -0.01624 1.74538 D6 1.79362 -0.00006 0.00000 -0.06446 -0.06537 1.72825 D7 -0.03697 -0.00015 0.00000 -0.01745 -0.01702 -0.05399 D8 -2.75538 0.00018 0.00000 -0.01099 -0.01167 -2.76706 D9 0.07551 0.00006 0.00000 -0.02689 -0.02710 0.04841 D10 2.97178 -0.00047 0.00000 -0.03467 -0.03584 2.93594 D11 -2.83823 0.00039 0.00000 -0.01585 -0.01512 -2.85335 D12 0.05805 -0.00015 0.00000 -0.02364 -0.02386 0.03419 D13 0.80757 0.00044 0.00000 0.11388 0.11328 0.92085 D14 -1.08013 -0.00165 0.00000 0.08496 0.08379 -0.99634 D15 -1.26945 -0.00033 0.00000 0.09760 0.09780 -1.17165 D16 3.12603 -0.00242 0.00000 0.06868 0.06831 -3.08885 D17 -0.80061 -0.00070 0.00000 0.07724 0.07686 -0.72376 D18 -2.98698 -0.00100 0.00000 0.07079 0.07141 -2.91557 D19 1.26115 -0.00083 0.00000 0.07823 0.07853 1.33969 D20 0.97823 0.00089 0.00000 0.08018 0.07911 1.05734 D21 -1.20813 0.00059 0.00000 0.07373 0.07366 -1.13447 D22 3.04000 0.00076 0.00000 0.08117 0.08078 3.12078 D23 1.33878 0.00189 0.00000 0.11117 0.10983 1.44862 D24 -0.84758 0.00159 0.00000 0.10472 0.10439 -0.74320 D25 -2.88264 0.00176 0.00000 0.11216 0.11151 -2.77113 D26 2.75477 0.00047 0.00000 0.08242 0.08132 2.83609 D27 0.56841 0.00016 0.00000 0.07597 0.07587 0.64428 D28 -1.46665 0.00034 0.00000 0.08341 0.08299 -1.38365 D29 1.13247 0.00037 0.00000 -0.00782 -0.00994 1.12254 D30 -1.76389 0.00098 0.00000 0.00058 -0.00050 -1.76439 D31 1.27168 -0.00113 0.00000 -0.06750 -0.06980 1.20188 D32 -1.62468 -0.00052 0.00000 -0.05909 -0.06037 -1.68505 D33 2.96726 -0.00046 0.00000 -0.02023 -0.02115 2.94611 D34 0.07089 0.00015 0.00000 -0.01183 -0.01171 0.05918 D35 -0.55897 -0.00051 0.00000 -0.01950 -0.01957 -0.57854 D36 2.82785 0.00010 0.00000 -0.01110 -0.01014 2.81771 D37 -1.17507 0.00279 0.00000 0.12373 0.12278 -1.05229 D38 0.78068 0.00188 0.00000 0.10668 0.10624 0.88692 D39 0.95444 0.00200 0.00000 0.11991 0.11854 1.07298 D40 2.91019 0.00109 0.00000 0.10285 0.10200 3.01219 D41 2.47916 0.00045 0.00000 0.09680 0.09591 2.57506 D42 -1.77837 0.00049 0.00000 0.09595 0.09528 -1.68309 D43 0.31327 -0.00018 0.00000 0.09073 0.09096 0.40423 D44 0.76542 -0.00078 0.00000 0.06718 0.06709 0.83251 D45 2.79108 -0.00073 0.00000 0.06632 0.06646 2.85754 D46 -1.40046 -0.00140 0.00000 0.06111 0.06214 -1.33832 D47 0.33007 0.00038 0.00000 0.08715 0.08859 0.41866 D48 2.35573 0.00042 0.00000 0.08629 0.08796 2.44369 D49 -1.83581 -0.00025 0.00000 0.08108 0.08364 -1.75217 D50 -1.03489 0.00029 0.00000 0.09472 0.09495 -0.93994 D51 0.99077 0.00034 0.00000 0.09387 0.09432 1.08508 D52 3.08241 -0.00033 0.00000 0.08865 0.09000 -3.11078 D53 0.20905 -0.00038 0.00000 -0.13075 -0.13010 0.07895 D54 1.98677 -0.00189 0.00000 -0.12678 -0.12688 1.85989 D55 0.28522 -0.00184 0.00000 -0.19461 -0.19456 0.09066 D56 -1.61803 -0.00186 0.00000 -0.09237 -0.09197 -1.71001 D57 -1.67648 0.00129 0.00000 -0.06886 -0.06801 -1.74449 D58 0.10124 -0.00022 0.00000 -0.06489 -0.06479 0.03645 D59 -1.60032 -0.00017 0.00000 -0.13271 -0.13247 -1.73279 D60 2.77962 -0.00018 0.00000 -0.03047 -0.02989 2.74973 D61 0.32211 0.00027 0.00000 -0.18601 -0.18691 0.13520 D62 2.09983 -0.00123 0.00000 -0.18204 -0.18369 1.91614 D63 0.39828 -0.00119 0.00000 -0.24986 -0.25137 0.14690 D64 -1.50498 -0.00120 0.00000 -0.14762 -0.14879 -1.65376 D65 1.85687 0.00190 0.00000 -0.05540 -0.05483 1.80204 D66 -2.64860 0.00040 0.00000 -0.05143 -0.05161 -2.70020 D67 1.93303 0.00044 0.00000 -0.11926 -0.11928 1.81375 D68 0.02978 0.00043 0.00000 -0.01702 -0.01670 0.01308 D69 1.76590 0.00094 0.00000 0.05774 0.05602 1.82192 D70 -1.34723 0.00027 0.00000 0.04722 0.04596 -1.30127 D71 -2.89678 0.00009 0.00000 0.03226 0.03202 -2.86476 D72 0.27327 -0.00058 0.00000 0.02175 0.02196 0.29523 D73 -0.12527 0.00023 0.00000 0.02480 0.02531 -0.09995 D74 3.04479 -0.00044 0.00000 0.01429 0.01526 3.06004 D75 2.13702 -0.00017 0.00000 0.06826 0.06657 2.20359 D76 -0.97611 -0.00084 0.00000 0.05775 0.05651 -0.91960 D77 -1.85247 0.00035 0.00000 0.01074 0.01226 -1.84022 D78 1.29236 0.00038 0.00000 0.00195 0.00297 1.29533 D79 0.07644 -0.00090 0.00000 0.00303 0.00199 0.07842 D80 -3.06191 -0.00088 0.00000 -0.00575 -0.00730 -3.06921 D81 2.79687 -0.00078 0.00000 0.02831 0.02916 2.82603 D82 -0.34148 -0.00076 0.00000 0.01953 0.01987 -0.32160 D83 -2.25366 0.00043 0.00000 0.02147 0.02378 -2.22988 D84 0.89117 0.00045 0.00000 0.01268 0.01450 0.90567 D85 0.32541 -0.00065 0.00000 -0.11351 -0.11325 0.21215 D86 2.51541 -0.00041 0.00000 -0.10945 -0.10995 2.40545 D87 -1.71161 -0.00048 0.00000 -0.11546 -0.11557 -1.82718 D88 -1.83600 -0.00028 0.00000 -0.11710 -0.11631 -1.95231 D89 0.35400 -0.00005 0.00000 -0.11304 -0.11301 0.24099 D90 2.41017 -0.00012 0.00000 -0.11904 -0.11863 2.29154 D91 2.40549 -0.00084 0.00000 -0.11788 -0.11740 2.28808 D92 -1.68770 -0.00061 0.00000 -0.11382 -0.11410 -1.80180 D93 0.36847 -0.00067 0.00000 -0.11983 -0.11972 0.24875 D94 0.17806 -0.00085 0.00000 -0.02376 -0.02484 0.15322 D95 -2.98889 -0.00022 0.00000 -0.01442 -0.01589 -3.00478 D96 -0.15957 0.00090 0.00000 0.01276 0.01417 -0.14539 D97 2.97913 0.00088 0.00000 0.02061 0.02245 3.00158 Item Value Threshold Converged? Maximum Force 0.011439 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.308387 0.001800 NO RMS Displacement 0.075129 0.001200 NO Predicted change in Energy=-2.455432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907415 -0.779572 1.474098 2 6 0 1.336702 -1.451511 0.354510 3 6 0 1.403504 1.271237 0.353236 4 6 0 0.971444 0.616090 1.479205 5 1 0 0.334238 -1.285997 2.225395 6 1 0 0.471914 1.164126 2.253915 7 6 0 -0.244745 -0.723483 -1.042861 8 1 0 0.166181 -1.319589 -1.821320 9 6 0 -0.273659 0.645931 -0.985501 10 1 0 0.082957 1.326665 -1.725178 11 1 0 1.281939 2.336838 0.291323 12 1 0 1.138752 -2.501956 0.256239 13 6 0 2.455107 0.657627 -0.556622 14 1 0 2.281802 0.949368 -1.583532 15 1 0 3.417123 1.072201 -0.274357 16 6 0 2.516945 -0.890342 -0.418249 17 1 0 2.616842 -1.365657 -1.384568 18 1 0 3.400541 -1.146697 0.157097 19 6 0 -1.329968 -1.241657 -0.178264 20 6 0 -1.365449 1.046997 -0.069112 21 8 0 -1.878526 -0.133620 0.464491 22 8 0 -1.790416 2.120220 0.225783 23 8 0 -1.718534 -2.351789 0.014450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374506 0.000000 3 C 2.389195 2.723568 0.000000 4 C 1.397140 2.381874 1.372479 0.000000 5 H 1.072122 2.128976 3.344810 2.140273 0.000000 6 H 2.139097 3.346215 2.119413 1.072404 2.454153 7 C 2.768700 2.232408 2.940191 3.103931 3.366473 8 H 3.420647 2.474219 3.601672 3.910085 4.050343 9 C 3.078412 2.964482 2.235196 2.761512 3.796280 10 H 3.918077 3.689883 2.463072 3.400352 4.743013 11 H 3.354286 3.789271 1.074298 2.113869 4.214701 12 H 2.122098 1.073441 3.783713 3.353483 2.450179 13 C 2.929968 2.555279 1.519944 2.519439 4.001922 14 H 3.771906 3.226986 2.150832 3.347905 4.826779 15 H 3.575583 3.330578 2.118525 3.043741 4.616713 16 C 2.486732 1.518236 2.550954 2.873716 3.451030 17 H 3.381953 2.161139 3.383100 3.851733 4.271822 18 H 2.843405 2.095547 3.142139 3.279619 3.701280 19 C 2.819522 2.727456 3.750866 3.390417 2.923889 20 C 3.299054 3.704539 2.809940 2.836200 3.687351 21 O 3.032825 3.476582 3.571795 3.116736 3.053700 22 O 4.152755 4.748968 3.307286 3.385461 4.484966 23 O 3.390877 3.203219 4.794603 4.264950 3.199698 6 7 8 9 10 6 H 0.000000 7 C 3.865928 0.000000 8 H 4.782243 1.063109 0.000000 9 C 3.364257 1.370920 2.180670 0.000000 10 H 4.001361 2.185418 2.649307 1.066628 0.000000 11 H 2.425523 3.671019 4.367795 2.628561 2.554268 12 H 4.227947 2.600901 2.580724 3.666881 4.438361 13 C 3.476883 3.071335 3.278418 2.762289 2.727679 14 H 4.248272 3.078019 3.111360 2.641988 2.235473 15 H 3.882636 4.150224 4.322312 3.782764 3.645037 16 C 3.942519 2.836356 2.771093 3.235643 3.542242 17 H 4.923320 2.952598 2.489702 3.544114 3.712841 18 H 4.279417 3.860975 3.795407 4.244855 4.546080 19 C 3.866531 1.481128 2.223548 2.308768 3.314449 20 C 2.964131 2.310576 3.319164 1.480752 2.217803 21 O 3.226570 2.299844 3.288202 2.299081 3.282453 22 O 3.185212 3.476378 4.455467 2.437476 2.818777 23 O 4.709026 2.437486 2.826241 3.474751 4.450022 11 12 13 14 15 11 H 0.000000 12 H 4.841039 0.000000 13 C 2.216999 3.518024 0.000000 14 H 2.537693 4.074672 1.081523 0.000000 15 H 2.545253 4.271663 1.084905 1.737233 0.000000 16 C 3.527524 2.225231 1.555371 2.190367 2.163932 17 H 4.277739 2.483581 2.192106 2.347590 2.795741 18 H 4.079401 2.638607 2.158431 2.945311 2.260517 19 C 4.455131 2.805659 4.251732 4.451994 5.281860 20 C 2.966861 4.355678 3.871165 3.950372 4.787040 21 O 4.015182 3.841399 4.522070 4.761889 5.481222 22 O 3.080679 5.472245 4.558048 4.607329 5.335442 23 O 5.573394 2.871427 5.177064 5.427142 6.179166 16 17 18 19 20 16 C 0.000000 17 H 1.081515 0.000000 18 H 1.085119 1.743232 0.000000 19 C 3.870369 4.128905 4.743333 0.000000 20 C 4.352948 4.838384 5.251488 2.291529 0.000000 21 O 4.546650 5.014506 5.384177 1.393482 1.393498 22 O 5.294490 5.845383 6.133800 3.417233 1.191373 23 O 4.501371 4.661030 5.260944 1.191854 3.418098 21 22 23 21 O 0.000000 22 O 2.268158 0.000000 23 O 2.269010 4.477577 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 -0.773298 0.630283 1.443998 2 6 0 -1.230449 1.337286 0.357524 3 6 0 -1.277070 -1.384220 0.262369 4 6 0 -0.826857 -0.765185 1.401581 5 1 0 -0.188591 1.114883 2.200784 6 1 0 -0.307478 -1.335785 2.146370 7 6 0 0.327335 0.671232 -1.096205 8 1 0 -0.103895 1.290722 -1.844853 9 6 0 0.367575 -0.699069 -1.087377 10 1 0 0.000907 -1.356510 -1.843036 11 1 0 -1.148902 -2.445996 0.160772 12 1 0 -1.042353 2.392089 0.292065 13 6 0 -2.351651 -0.747869 -0.603981 14 1 0 -2.197304 -1.002259 -1.643766 15 1 0 -3.304568 -1.179826 -0.316960 16 6 0 -2.422113 0.793789 -0.410324 17 1 0 -2.545348 1.301635 -1.357204 18 1 0 -3.295589 1.022766 0.191418 19 6 0 1.426205 1.167791 -0.236174 20 6 0 1.480890 -1.122911 -0.207881 21 8 0 1.996044 0.042542 0.356187 22 8 0 1.919769 -2.202263 0.040625 23 8 0 1.810402 2.273661 -0.012659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2404587 0.8963470 0.6732312 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2060310238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609520274 A.U. after 15 cycles Convg = 0.6167D-08 -V/T = 2.0019 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 0.001817264 -0.001012103 -0.002655007 2 6 -0.000624411 0.002691334 0.003638883 3 6 -0.000628435 -0.000949379 -0.000358384 4 6 0.000820668 -0.000485854 0.000567494 5 1 0.000077505 0.000080968 -0.000129734 6 1 -0.000229666 -0.000061023 -0.000226117 7 6 -0.000797394 0.002307436 0.001456325 8 1 0.000247095 -0.001342163 -0.001384864 9 6 0.000112392 0.000449215 -0.001283052 10 1 0.000308272 -0.000692059 0.001327887 11 1 -0.000152335 -0.000178149 -0.000106140 12 1 0.000157947 -0.000122133 0.000751461 13 6 -0.000527363 0.000840991 -0.000494489 14 1 0.000614105 0.000504058 -0.000081726 15 1 -0.000234149 -0.000057921 0.000643368 16 6 -0.000466546 -0.000459966 0.000705318 17 1 -0.000997505 0.000293822 -0.000305090 18 1 0.000340364 -0.000909991 -0.000835327 19 6 0.000751074 -0.001281600 -0.000238362 20 6 -0.000029948 0.000306430 -0.000718023 21 8 0.000025954 -0.000071229 -0.000513749 22 8 -0.000088667 0.000551349 0.000356521 23 8 -0.000496220 -0.000402033 -0.000117193 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638883 RMS 0.000946852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003229209 RMS 0.000404567 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.04318 -0.00221 0.00128 0.00728 0.00869 Eigenvalues --- 0.01075 0.01154 0.01427 0.01605 0.01822 Eigenvalues --- 0.02038 0.02086 0.02407 0.02574 0.02932 Eigenvalues --- 0.03444 0.03564 0.03764 0.04015 0.04259 Eigenvalues --- 0.04289 0.04722 0.05705 0.06497 0.06827 Eigenvalues --- 0.07054 0.07339 0.07757 0.08249 0.08531 Eigenvalues --- 0.08936 0.11903 0.11954 0.12109 0.12333 Eigenvalues --- 0.15337 0.16307 0.18964 0.20004 0.22003 Eigenvalues --- 0.23392 0.23576 0.24020 0.24126 0.24837 Eigenvalues --- 0.26417 0.27153 0.28667 0.29364 0.29703 Eigenvalues --- 0.30517 0.30585 0.30843 0.33426 0.35253 Eigenvalues --- 0.35278 0.37355 0.39986 0.41188 0.45003 Eigenvalues --- 0.56105 0.85609 0.86990 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43500 0.41708 0.27422 0.23750 0.22029 R10 D66 D60 D81 D71 1 0.18773 -0.14557 0.14152 0.13792 -0.13272 RFO step: Lambda0=1.345293890D-05 Lambda=-3.23491670D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05783916 RMS(Int)= 0.00240084 Iteration 2 RMS(Cart)= 0.00300072 RMS(Int)= 0.00073108 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00073105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59744 -0.00323 0.00000 -0.03066 -0.03110 2.56634 R2 2.64021 -0.00055 0.00000 -0.00716 -0.00724 2.63298 R3 2.02602 -0.00017 0.00000 -0.00127 -0.00127 2.02475 R4 4.21864 0.00043 0.00000 0.03916 0.03709 4.25573 R5 4.67560 0.00057 0.00000 0.09463 0.09458 4.77018 R6 2.02851 -0.00004 0.00000 -0.00140 -0.00022 2.02829 R7 2.86905 -0.00070 0.00000 -0.00407 -0.00408 2.86497 R8 2.59361 -0.00026 0.00000 -0.00026 0.00013 2.59374 R9 4.22391 0.00016 0.00000 -0.07654 -0.07702 4.14689 R10 4.65453 -0.00057 0.00000 -0.10276 -0.10176 4.55277 R11 2.03013 0.00003 0.00000 0.00030 0.00045 2.03058 R12 2.87228 -0.00066 0.00000 -0.00083 -0.00066 2.87161 R13 2.02655 -0.00009 0.00000 -0.00130 -0.00130 2.02525 R14 2.00899 0.00107 0.00000 0.02477 0.02496 2.03395 R15 2.59066 -0.00014 0.00000 0.00076 0.00063 2.59130 R16 4.91499 0.00025 0.00000 0.06811 0.06835 4.98334 R17 2.79893 -0.00018 0.00000 -0.00605 -0.00601 2.79291 R18 2.01563 -0.00105 0.00000 -0.01303 -0.01324 2.00240 R19 4.96726 -0.00019 0.00000 -0.06025 -0.05985 4.90741 R20 2.79822 -0.00010 0.00000 0.00838 0.00833 2.80654 R21 2.04378 0.00012 0.00000 0.00086 0.00086 2.04464 R22 2.05017 -0.00006 0.00000 -0.00059 -0.00059 2.04958 R23 2.93922 0.00043 0.00000 0.01192 0.01218 2.95140 R24 2.04377 0.00005 0.00000 -0.00068 -0.00068 2.04308 R25 2.05058 0.00005 0.00000 -0.00004 -0.00004 2.05054 R26 2.63330 0.00011 0.00000 0.00774 0.00781 2.64111 R27 2.25228 0.00052 0.00000 0.00067 0.00067 2.25295 R28 2.63333 0.00032 0.00000 -0.00309 -0.00312 2.63021 R29 2.25137 0.00062 0.00000 0.00156 0.00156 2.25293 A1 2.06804 0.00048 0.00000 0.00823 0.00724 2.07528 A2 2.10232 -0.00025 0.00000 -0.00400 -0.00347 2.09886 A3 2.08725 -0.00025 0.00000 -0.00430 -0.00393 2.08332 A4 1.70034 0.00058 0.00000 0.03915 0.03972 1.74006 A5 2.14419 0.00077 0.00000 0.03633 0.03603 2.18022 A6 2.08905 -0.00050 0.00000 -0.02465 -0.02584 2.06321 A7 2.06768 0.00033 0.00000 0.02777 0.02803 2.09571 A8 1.68259 -0.00047 0.00000 -0.07802 -0.07934 1.60325 A9 1.45497 -0.00004 0.00000 0.04457 0.04542 1.50039 A10 1.47109 -0.00065 0.00000 -0.09937 -0.09964 1.37145 A11 2.04706 0.00016 0.00000 0.00463 0.00574 2.05280 A12 1.69271 0.00041 0.00000 0.02322 0.02361 1.71632 A13 2.13440 0.00025 0.00000 0.02759 0.02743 2.16183 A14 2.07732 -0.00003 0.00000 -0.00686 -0.00733 2.06999 A15 2.11319 0.00002 0.00000 -0.01111 -0.01235 2.10084 A16 1.61848 -0.00019 0.00000 0.02036 0.01973 1.63822 A17 1.43879 0.00007 0.00000 -0.01146 -0.01137 1.42743 A18 1.44536 -0.00030 0.00000 0.03224 0.03255 1.47791 A19 2.03111 0.00000 0.00000 -0.00048 -0.00017 2.03094 A20 2.08090 -0.00022 0.00000 -0.00700 -0.00719 2.07372 A21 2.08494 0.00010 0.00000 0.00439 0.00446 2.08940 A22 2.08903 0.00008 0.00000 0.00212 0.00217 2.09121 A23 1.89074 -0.00009 0.00000 -0.01619 -0.01720 1.87353 A24 1.61037 0.00020 0.00000 -0.00225 -0.00236 1.60801 A25 2.21291 0.00016 0.00000 0.00738 0.00818 2.22110 A26 1.34562 0.00000 0.00000 0.05312 0.05348 1.39910 A27 2.11121 -0.00073 0.00000 -0.02560 -0.02636 2.08485 A28 2.30954 -0.00014 0.00000 -0.02823 -0.03065 2.27889 A29 1.88556 0.00055 0.00000 0.01195 0.01198 1.89754 A30 1.42928 -0.00022 0.00000 -0.03353 -0.03240 1.39687 A31 1.86365 -0.00033 0.00000 0.00989 0.00891 1.87256 A32 1.67781 0.00044 0.00000 0.04244 0.04246 1.72027 A33 2.21610 0.00022 0.00000 -0.00315 -0.00317 2.21293 A34 2.27893 -0.00028 0.00000 0.01442 0.01294 2.29187 A35 1.88809 -0.00008 0.00000 -0.00816 -0.00799 1.88010 A36 1.29578 -0.00003 0.00000 -0.02935 -0.02899 1.26679 A37 2.09766 -0.00010 0.00000 -0.00224 -0.00291 2.09474 A38 1.53229 0.00020 0.00000 0.05041 0.05057 1.58285 A39 1.92689 0.00002 0.00000 0.00028 0.00097 1.92786 A40 1.87915 0.00012 0.00000 -0.01300 -0.01227 1.86688 A41 1.95631 -0.00057 0.00000 0.00627 0.00389 1.96020 A42 1.86090 -0.00011 0.00000 0.00185 0.00142 1.86231 A43 1.93832 0.00050 0.00000 0.00141 0.00182 1.94015 A44 1.89854 0.00005 0.00000 0.00253 0.00358 1.90212 A45 1.96301 0.00001 0.00000 -0.00354 -0.00654 1.95647 A46 1.94350 -0.00012 0.00000 -0.01382 -0.01292 1.93057 A47 1.85023 -0.00007 0.00000 0.01813 0.01878 1.86902 A48 1.94076 0.00010 0.00000 -0.00811 -0.00793 1.93283 A49 1.89090 0.00012 0.00000 0.01588 0.01718 1.90808 A50 1.86994 -0.00004 0.00000 -0.00635 -0.00668 1.86325 A51 1.85407 -0.00059 0.00000 -0.00946 -0.00959 1.84448 A52 2.29045 0.00044 0.00000 0.01202 0.01195 2.30240 A53 2.13852 0.00015 0.00000 -0.00217 -0.00223 2.13629 A54 1.85353 -0.00030 0.00000 -0.00055 -0.00074 1.85279 A55 2.29186 0.00019 0.00000 -0.00170 -0.00161 2.29025 A56 2.13778 0.00010 0.00000 0.00226 0.00235 2.14014 A57 1.93062 0.00044 0.00000 0.00530 0.00549 1.93612 D1 -1.15423 0.00020 0.00000 0.05196 0.05266 -1.10157 D2 -1.17136 0.00017 0.00000 0.08072 0.08174 -1.08963 D3 -2.95360 0.00006 0.00000 0.01175 0.01236 -2.94124 D4 0.61652 0.00006 0.00000 -0.00936 -0.00985 0.60667 D5 1.74538 0.00008 0.00000 0.05105 0.05142 1.79680 D6 1.72825 0.00005 0.00000 0.07981 0.08050 1.80875 D7 -0.05399 -0.00005 0.00000 0.01084 0.01113 -0.04286 D8 -2.76706 -0.00005 0.00000 -0.01026 -0.01108 -2.77814 D9 0.04841 -0.00003 0.00000 -0.01757 -0.01743 0.03098 D10 2.93594 -0.00020 0.00000 -0.01943 -0.01955 2.91639 D11 -2.85335 0.00009 0.00000 -0.01670 -0.01625 -2.86960 D12 0.03419 -0.00008 0.00000 -0.01855 -0.01837 0.01582 D13 0.92085 -0.00006 0.00000 -0.07188 -0.07234 0.84851 D14 -0.99634 -0.00070 0.00000 -0.08118 -0.08150 -1.07784 D15 -1.17165 -0.00041 0.00000 -0.09170 -0.09074 -1.26239 D16 -3.08885 -0.00106 0.00000 -0.10100 -0.09989 3.09445 D17 -0.72376 0.00003 0.00000 0.09180 0.09180 -0.63196 D18 -2.91557 -0.00001 0.00000 0.11625 0.11707 -2.79850 D19 1.33969 0.00014 0.00000 0.12043 0.12097 1.46066 D20 1.05734 0.00050 0.00000 0.09852 0.09673 1.15407 D21 -1.13447 0.00046 0.00000 0.12297 0.12200 -1.01248 D22 3.12078 0.00061 0.00000 0.12714 0.12590 -3.03650 D23 1.44862 0.00063 0.00000 0.08256 0.08197 1.53059 D24 -0.74320 0.00058 0.00000 0.10701 0.10724 -0.63596 D25 -2.77113 0.00074 0.00000 0.11118 0.11114 -2.65998 D26 2.83609 0.00020 0.00000 0.07858 0.07749 2.91358 D27 0.64428 0.00015 0.00000 0.10303 0.10276 0.74704 D28 -1.38365 0.00031 0.00000 0.10720 0.10667 -1.27698 D29 1.12254 -0.00002 0.00000 0.01152 0.01061 1.13315 D30 -1.76439 0.00014 0.00000 0.01305 0.01239 -1.75200 D31 1.20188 -0.00027 0.00000 0.03243 0.03263 1.23451 D32 -1.68505 -0.00010 0.00000 0.03396 0.03441 -1.65064 D33 2.94611 -0.00003 0.00000 0.03034 0.02993 2.97604 D34 0.05918 0.00014 0.00000 0.03187 0.03172 0.09090 D35 -0.57854 -0.00005 0.00000 -0.02484 -0.02466 -0.60320 D36 2.81771 0.00012 0.00000 -0.02331 -0.02287 2.79484 D37 -1.05229 0.00055 0.00000 -0.04299 -0.04392 -1.09621 D38 0.88692 0.00054 0.00000 -0.03395 -0.03412 0.85281 D39 1.07298 0.00059 0.00000 -0.04768 -0.04916 1.02382 D40 3.01219 0.00059 0.00000 -0.03864 -0.03935 2.97284 D41 2.57506 0.00025 0.00000 0.10685 0.10653 2.68160 D42 -1.68309 0.00019 0.00000 0.10180 0.10179 -1.58130 D43 0.40423 -0.00001 0.00000 0.10023 0.10057 0.50480 D44 0.83251 -0.00012 0.00000 0.06858 0.06874 0.90125 D45 2.85754 -0.00017 0.00000 0.06353 0.06400 2.92154 D46 -1.33832 -0.00037 0.00000 0.06197 0.06278 -1.27555 D47 0.41866 0.00014 0.00000 0.05606 0.05606 0.47472 D48 2.44369 0.00008 0.00000 0.05101 0.05132 2.49502 D49 -1.75217 -0.00012 0.00000 0.04945 0.05010 -1.70207 D50 -0.93994 0.00022 0.00000 0.05179 0.05169 -0.88825 D51 1.08508 0.00016 0.00000 0.04674 0.04695 1.13204 D52 -3.11078 -0.00004 0.00000 0.04518 0.04573 -3.06505 D53 0.07895 0.00001 0.00000 0.06025 0.06049 0.13944 D54 1.85989 -0.00036 0.00000 0.04635 0.04670 1.90660 D55 0.09066 -0.00027 0.00000 0.08349 0.08476 0.17542 D56 -1.71001 -0.00032 0.00000 0.01185 0.01232 -1.69769 D57 -1.74449 0.00021 0.00000 0.03376 0.03341 -1.71108 D58 0.03645 -0.00016 0.00000 0.01986 0.01963 0.05607 D59 -1.73279 -0.00007 0.00000 0.05701 0.05769 -1.67510 D60 2.74973 -0.00012 0.00000 -0.01463 -0.01476 2.73497 D61 0.13520 0.00025 0.00000 0.10401 0.10214 0.23733 D62 1.91614 -0.00012 0.00000 0.09011 0.08835 2.00449 D63 0.14690 -0.00003 0.00000 0.12726 0.12641 0.27332 D64 -1.65376 -0.00008 0.00000 0.05562 0.05396 -1.59980 D65 1.80204 0.00041 0.00000 0.05617 0.05573 1.85778 D66 -2.70020 0.00004 0.00000 0.04228 0.04195 -2.65825 D67 1.81375 0.00013 0.00000 0.07942 0.08001 1.89376 D68 0.01308 0.00008 0.00000 0.00778 0.00756 0.02064 D69 1.82192 0.00013 0.00000 -0.02481 -0.02545 1.79647 D70 -1.30127 -0.00006 0.00000 -0.04996 -0.05035 -1.35162 D71 -2.86476 0.00003 0.00000 0.00373 0.00352 -2.86125 D72 0.29523 -0.00016 0.00000 -0.02142 -0.02138 0.27385 D73 -0.09995 0.00006 0.00000 -0.00869 -0.00816 -0.10811 D74 3.06004 -0.00012 0.00000 -0.03385 -0.03306 3.02698 D75 2.20359 -0.00010 0.00000 -0.04770 -0.04940 2.15419 D76 -0.91960 -0.00028 0.00000 -0.07286 -0.07430 -0.99390 D77 -1.84022 0.00002 0.00000 -0.02867 -0.02787 -1.86809 D78 1.29533 0.00000 0.00000 -0.02631 -0.02569 1.26965 D79 0.07842 -0.00018 0.00000 -0.00343 -0.00354 0.07489 D80 -3.06921 -0.00020 0.00000 -0.00107 -0.00135 -3.07056 D81 2.82603 -0.00005 0.00000 -0.03528 -0.03512 2.79091 D82 -0.32160 -0.00007 0.00000 -0.03292 -0.03293 -0.35453 D83 -2.22988 0.00007 0.00000 -0.03761 -0.03721 -2.26709 D84 0.90567 0.00004 0.00000 -0.03525 -0.03502 0.87065 D85 0.21215 -0.00026 0.00000 -0.12871 -0.12878 0.08337 D86 2.40545 -0.00034 0.00000 -0.15623 -0.15680 2.24866 D87 -1.82718 -0.00026 0.00000 -0.15895 -0.15911 -1.98629 D88 -1.95231 -0.00025 0.00000 -0.13476 -0.13432 -2.08664 D89 0.24099 -0.00032 0.00000 -0.16228 -0.16234 0.07865 D90 2.29154 -0.00024 0.00000 -0.16500 -0.16465 2.12689 D91 2.28808 -0.00043 0.00000 -0.13936 -0.13930 2.14878 D92 -1.80180 -0.00051 0.00000 -0.16688 -0.16732 -1.96912 D93 0.24875 -0.00043 0.00000 -0.16959 -0.16963 0.07912 D94 0.15322 -0.00016 0.00000 0.00678 0.00613 0.15935 D95 -3.00478 0.00001 0.00000 0.02941 0.02827 -2.97651 D96 -0.14539 0.00018 0.00000 -0.00287 -0.00239 -0.14778 D97 3.00158 0.00019 0.00000 -0.00495 -0.00433 2.99725 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.346616 0.001800 NO RMS Displacement 0.058311 0.001200 NO Predicted change in Energy=-2.230705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.944570 -0.734149 1.521375 2 6 0 1.335389 -1.428422 0.421584 3 6 0 1.397364 1.281125 0.337177 4 6 0 0.992006 0.658023 1.491001 5 1 0 0.402690 -1.224431 2.304952 6 1 0 0.500012 1.223151 2.257255 7 6 0 -0.212191 -0.711831 -1.049184 8 1 0 0.221343 -1.299464 -1.839877 9 6 0 -0.258007 0.655794 -0.960618 10 1 0 0.086356 1.350408 -1.682924 11 1 0 1.286980 2.347348 0.262282 12 1 0 1.121705 -2.479537 0.382626 13 6 0 2.462322 0.649425 -0.543720 14 1 0 2.345708 0.973439 -1.569435 15 1 0 3.419927 1.028751 -0.203947 16 6 0 2.468124 -0.909059 -0.441932 17 1 0 2.433421 -1.357152 -1.425243 18 1 0 3.395135 -1.235425 0.018043 19 6 0 -1.316941 -1.276471 -0.246045 20 6 0 -1.387949 1.013253 -0.065548 21 8 0 -1.898501 -0.189870 0.413061 22 8 0 -1.838699 2.072027 0.246153 23 8 0 -1.718654 -2.391504 -0.116855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358048 0.000000 3 C 2.380899 2.711570 0.000000 4 C 1.393311 2.369560 1.372546 0.000000 5 H 1.071449 2.111543 3.337563 2.133880 0.000000 6 H 2.137796 3.331423 2.120213 1.071715 2.449981 7 C 2.818931 2.252036 2.912824 3.127160 3.448343 8 H 3.484345 2.524270 3.575197 3.939597 4.149473 9 C 3.088434 2.965359 2.194440 2.751903 3.825666 10 H 3.917837 3.702829 2.409223 3.372447 4.757418 11 H 3.346369 3.779439 1.074535 2.109640 4.208572 12 H 2.091533 1.073323 3.771026 3.330105 2.405746 13 C 2.912468 2.553280 1.519592 2.510377 3.983510 14 H 3.798967 3.279305 2.151556 3.361289 4.859715 15 H 3.494559 3.282421 2.108854 2.984139 4.524944 16 C 2.491262 1.516076 2.559384 2.893251 3.451210 17 H 3.359669 2.149774 3.337671 3.826629 4.249217 18 H 2.918314 2.107759 3.228926 3.395553 3.766272 19 C 2.921013 2.739283 3.774771 3.477186 3.076918 20 C 3.318492 3.689939 2.826998 2.865871 3.719260 21 O 3.099622 3.462966 3.610030 3.199360 3.153578 22 O 4.152999 4.728505 3.332554 3.400286 4.486549 23 O 3.538840 3.247248 4.837760 4.385486 3.424516 6 7 8 9 10 6 H 0.000000 7 C 3.896656 0.000000 8 H 4.819516 1.076317 0.000000 9 C 3.354280 1.371255 2.196794 0.000000 10 H 3.963877 2.177978 2.657946 1.059623 0.000000 11 H 2.421375 3.650484 4.342107 2.596888 2.493835 12 H 4.196503 2.637071 2.672591 3.679431 4.472911 13 C 3.467750 3.043276 3.240397 2.752096 2.726605 14 H 4.255879 3.107032 3.122843 2.692747 2.293394 15 H 3.823769 4.115378 4.281097 3.773439 3.661083 16 C 3.963003 2.755312 2.674825 3.185842 3.509711 17 H 4.894571 2.749022 2.251341 3.392876 3.592491 18 H 4.409128 3.798148 3.678168 4.228467 4.530766 19 C 3.976925 1.477945 2.215208 2.316377 3.306714 20 C 3.000645 2.307783 3.329674 1.485159 2.214307 21 O 3.339243 2.292214 3.286437 2.300731 3.271890 22 O 3.199170 3.474665 4.467913 2.441434 2.819204 23 O 4.860515 2.441305 2.815128 3.483023 4.439881 11 12 13 14 15 11 H 0.000000 12 H 4.831213 0.000000 13 C 2.216757 3.527857 0.000000 14 H 2.522641 4.151117 1.081977 0.000000 15 H 2.550594 4.234853 1.084593 1.738264 0.000000 16 C 3.534856 2.226913 1.561815 2.197737 2.172021 17 H 4.229112 2.499748 2.191864 2.336694 2.856098 18 H 4.164161 2.617102 2.176782 2.915555 2.275168 19 C 4.491198 2.790984 4.252118 4.497605 5.268181 20 C 3.007080 4.324212 3.896871 4.025352 4.809893 21 O 4.075230 3.790139 4.542755 4.826685 5.491030 22 O 3.137823 5.431331 4.598530 4.691750 5.379977 23 O 5.624438 2.885285 5.187487 5.472830 6.173390 16 17 18 19 20 16 C 0.000000 17 H 1.081153 0.000000 18 H 1.085100 1.738616 0.000000 19 C 3.807897 3.932204 4.719649 0.000000 20 C 4.325072 4.697921 5.285967 2.297924 0.000000 21 O 4.507289 4.848449 5.410343 1.397617 1.391846 22 O 5.282902 5.727464 6.195506 3.424460 1.192198 23 O 4.453361 4.474538 5.244574 1.192210 3.421165 21 22 23 21 O 0.000000 22 O 2.268835 0.000000 23 O 2.271641 4.479877 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 -0.826744 0.538996 1.504154 2 6 0 -1.204136 1.318564 0.458140 3 6 0 -1.314556 -1.376054 0.176260 4 6 0 -0.899079 -0.846173 1.372290 5 1 0 -0.276834 0.961003 2.321169 6 1 0 -0.417934 -1.474436 2.095034 7 6 0 0.331607 0.683584 -1.061716 8 1 0 -0.090665 1.335022 -1.807218 9 6 0 0.352847 -0.687459 -1.073208 10 1 0 -0.003289 -1.321231 -1.844118 11 1 0 -1.223221 -2.435776 0.023707 12 1 0 -0.971629 2.365721 0.495890 13 6 0 -2.367283 -0.662772 -0.655698 14 1 0 -2.255623 -0.913114 -1.702376 15 1 0 -3.331815 -1.048656 -0.344067 16 6 0 -2.345259 0.883982 -0.440450 17 1 0 -2.301705 1.401939 -1.388456 18 1 0 -3.266666 1.192476 0.042544 19 6 0 1.445611 1.168221 -0.220026 20 6 0 1.475449 -1.129474 -0.207133 21 8 0 2.007060 0.026173 0.357760 22 8 0 1.906900 -2.216079 0.026265 23 8 0 1.867120 2.263475 -0.009998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334192 0.8895920 0.6709320 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9360981566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609146292 A.U. after 14 cycles Convg = 0.5572D-08 -V/T = 2.0019 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 -0.004864257 0.006022670 0.008752208 2 6 0.002208086 -0.007743593 -0.009873229 3 6 -0.000121623 0.001456424 0.000226691 4 6 -0.000836039 0.001196342 0.000059688 5 1 -0.000393102 -0.000247372 0.000465245 6 1 -0.000087177 0.000212050 0.000386980 7 6 0.001416606 -0.009381127 -0.005105557 8 1 -0.002229888 0.005779160 0.006515941 9 6 -0.001076787 -0.002981544 0.002880310 10 1 0.001944183 0.002977282 -0.003353637 11 1 -0.000245033 -0.000193871 -0.000992548 12 1 0.001618166 -0.000893153 -0.002465155 13 6 0.000592365 -0.000529745 0.000747394 14 1 0.000264324 -0.000213556 -0.000058836 15 1 0.000300316 -0.000412588 0.000161721 16 6 0.000828386 0.000727649 -0.001433976 17 1 0.000620913 -0.000175945 0.000215082 18 1 0.000085921 0.000960197 0.000490833 19 6 -0.001484289 0.003641502 -0.000232598 20 6 -0.000209787 0.000092692 0.000776490 21 8 -0.001122811 0.000370853 0.001557721 22 8 0.001108639 -0.001479813 -0.000256136 23 8 0.001682887 0.000815486 0.000535367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009873229 RMS 0.002917455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011305501 RMS 0.001287541 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04332 0.00017 0.00324 0.00733 0.00873 Eigenvalues --- 0.01079 0.01167 0.01431 0.01616 0.01838 Eigenvalues --- 0.02040 0.02107 0.02407 0.02578 0.02957 Eigenvalues --- 0.03447 0.03569 0.03779 0.04019 0.04269 Eigenvalues --- 0.04349 0.04736 0.05715 0.06586 0.06857 Eigenvalues --- 0.07143 0.07375 0.07758 0.08286 0.08570 Eigenvalues --- 0.08946 0.11917 0.12004 0.12103 0.12336 Eigenvalues --- 0.15334 0.16322 0.19084 0.19997 0.21982 Eigenvalues --- 0.23544 0.23648 0.24092 0.24113 0.25026 Eigenvalues --- 0.26416 0.27190 0.28727 0.29365 0.29704 Eigenvalues --- 0.30529 0.30588 0.30844 0.33452 0.35256 Eigenvalues --- 0.35279 0.37351 0.40221 0.41278 0.45086 Eigenvalues --- 0.56123 0.85609 0.87009 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43114 -0.42122 -0.27111 -0.24038 -0.21283 R10 D66 D60 D81 D8 1 -0.19311 0.14721 -0.14174 -0.14008 0.13065 RFO step: Lambda0=6.891785082D-05 Lambda=-2.42636668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04863783 RMS(Int)= 0.00126249 Iteration 2 RMS(Cart)= 0.00155210 RMS(Int)= 0.00050724 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00050724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56634 0.01131 0.00000 0.02956 0.02959 2.59593 R2 2.63298 0.00064 0.00000 0.00485 0.00531 2.63828 R3 2.02475 0.00065 0.00000 0.00184 0.00184 2.02659 R4 4.25573 -0.00056 0.00000 -0.00062 -0.00191 4.25382 R5 4.77018 -0.00215 0.00000 -0.06294 -0.06326 4.70692 R6 2.02829 0.00074 0.00000 0.00581 0.00680 2.03509 R7 2.86497 0.00151 0.00000 0.00397 0.00398 2.86895 R8 2.59374 0.00126 0.00000 0.00033 0.00073 2.59446 R9 4.14689 -0.00052 0.00000 0.02921 0.02859 4.17548 R10 4.55277 0.00113 0.00000 0.03844 0.03902 4.59179 R11 2.03058 -0.00061 0.00000 0.00112 0.00153 2.03211 R12 2.87161 0.00124 0.00000 -0.00569 -0.00582 2.86579 R13 2.02525 0.00043 0.00000 0.00138 0.00138 2.02663 R14 2.03395 -0.00647 0.00000 -0.03556 -0.03496 1.99898 R15 2.59130 0.00051 0.00000 -0.00128 -0.00145 2.58985 R16 4.98334 -0.00011 0.00000 -0.00025 0.00000 4.98334 R17 2.79291 -0.00034 0.00000 0.00010 0.00022 2.79313 R18 2.00240 0.00425 0.00000 0.01880 0.01907 2.02147 R19 4.90741 0.00009 0.00000 -0.00738 -0.00734 4.90007 R20 2.80654 0.00000 0.00000 -0.00822 -0.00827 2.79827 R21 2.04464 -0.00004 0.00000 0.00042 0.00042 2.04506 R22 2.04958 0.00017 0.00000 0.00095 0.00095 2.05053 R23 2.95140 -0.00026 0.00000 -0.00128 -0.00141 2.94999 R24 2.04308 -0.00014 0.00000 0.00037 0.00037 2.04345 R25 2.05054 -0.00001 0.00000 0.00025 0.00025 2.05079 R26 2.64111 0.00056 0.00000 -0.00312 -0.00314 2.63797 R27 2.25295 -0.00127 0.00000 -0.00047 -0.00047 2.25248 R28 2.63021 -0.00039 0.00000 0.00052 0.00035 2.63055 R29 2.25293 -0.00180 0.00000 -0.00109 -0.00109 2.25184 A1 2.07528 -0.00149 0.00000 0.00058 0.00000 2.07529 A2 2.09886 0.00073 0.00000 -0.00481 -0.00448 2.09438 A3 2.08332 0.00076 0.00000 0.00300 0.00314 2.08646 A4 1.74006 -0.00120 0.00000 -0.02705 -0.02714 1.71292 A5 2.18022 -0.00250 0.00000 -0.02811 -0.02888 2.15133 A6 2.06321 0.00234 0.00000 0.02484 0.02468 2.08789 A7 2.09571 -0.00094 0.00000 -0.00265 -0.00242 2.09329 A8 1.60325 0.00086 0.00000 0.02735 0.02691 1.63016 A9 1.50039 0.00001 0.00000 -0.02603 -0.02510 1.47528 A10 1.37145 0.00168 0.00000 0.04515 0.04509 1.41654 A11 2.05280 -0.00133 0.00000 -0.02219 -0.02203 2.03077 A12 1.71632 -0.00060 0.00000 -0.01316 -0.01328 1.70303 A13 2.16183 0.00020 0.00000 -0.00814 -0.00881 2.15301 A14 2.06999 0.00012 0.00000 0.01406 0.01428 2.08428 A15 2.10084 0.00059 0.00000 0.00019 0.00022 2.10106 A16 1.63822 0.00019 0.00000 0.01609 0.01573 1.65394 A17 1.42743 -0.00046 0.00000 -0.00692 -0.00662 1.42080 A18 1.47791 0.00002 0.00000 -0.00453 -0.00447 1.47344 A19 2.03094 -0.00076 0.00000 -0.00696 -0.00727 2.02367 A20 2.07372 0.00045 0.00000 -0.00155 -0.00178 2.07194 A21 2.08940 -0.00022 0.00000 -0.00249 -0.00243 2.08697 A22 2.09121 -0.00015 0.00000 0.00401 0.00407 2.09528 A23 1.87353 -0.00022 0.00000 -0.00309 -0.00393 1.86960 A24 1.60801 -0.00031 0.00000 0.00945 0.00965 1.61766 A25 2.22110 -0.00070 0.00000 -0.00864 -0.00812 2.21298 A26 1.39910 -0.00005 0.00000 -0.04901 -0.04893 1.35017 A27 2.08485 0.00212 0.00000 0.03130 0.03076 2.11561 A28 2.27889 0.00016 0.00000 0.00671 0.00399 2.28288 A29 1.89754 -0.00140 0.00000 -0.01112 -0.01133 1.88621 A30 1.39687 0.00100 0.00000 0.04292 0.04387 1.44075 A31 1.87256 0.00130 0.00000 0.01343 0.01217 1.88472 A32 1.72027 -0.00157 0.00000 -0.05530 -0.05477 1.66550 A33 2.21293 -0.00078 0.00000 0.00097 0.00113 2.21406 A34 2.29187 0.00106 0.00000 0.01737 0.01558 2.30745 A35 1.88010 0.00046 0.00000 0.00814 0.00839 1.88849 A36 1.26679 -0.00031 0.00000 0.01321 0.01364 1.28044 A37 2.09474 0.00044 0.00000 0.00693 0.00593 2.10067 A38 1.58285 -0.00085 0.00000 -0.06513 -0.06437 1.51848 A39 1.92786 -0.00003 0.00000 0.00356 0.00365 1.93151 A40 1.86688 -0.00034 0.00000 -0.00352 -0.00329 1.86359 A41 1.96020 0.00129 0.00000 0.00361 0.00307 1.96328 A42 1.86231 0.00023 0.00000 -0.00030 -0.00039 1.86192 A43 1.94015 -0.00116 0.00000 0.00103 0.00093 1.94108 A44 1.90212 -0.00002 0.00000 -0.00494 -0.00451 1.89761 A45 1.95647 0.00005 0.00000 0.00557 0.00512 1.96159 A46 1.93057 0.00016 0.00000 0.00033 0.00054 1.93111 A47 1.86902 0.00016 0.00000 -0.00359 -0.00356 1.86546 A48 1.93283 -0.00028 0.00000 0.00472 0.00440 1.93723 A49 1.90808 -0.00012 0.00000 -0.00639 -0.00579 1.90229 A50 1.86325 0.00005 0.00000 -0.00142 -0.00149 1.86176 A51 1.84448 0.00169 0.00000 0.00943 0.00945 1.85393 A52 2.30240 -0.00149 0.00000 -0.00967 -0.00978 2.29262 A53 2.13629 -0.00019 0.00000 0.00036 0.00023 2.13651 A54 1.85279 0.00068 0.00000 0.00005 -0.00013 1.85265 A55 2.29025 -0.00059 0.00000 -0.00034 -0.00028 2.28997 A56 2.14014 -0.00009 0.00000 0.00025 0.00028 2.14042 A57 1.93612 -0.00149 0.00000 -0.00660 -0.00646 1.92966 D1 -1.10157 -0.00028 0.00000 -0.01959 -0.01911 -1.12068 D2 -1.08963 -0.00015 0.00000 -0.04628 -0.04537 -1.13499 D3 -2.94124 -0.00032 0.00000 -0.00941 -0.00881 -2.95004 D4 0.60667 -0.00023 0.00000 -0.00436 -0.00440 0.60227 D5 1.79680 -0.00018 0.00000 -0.02490 -0.02475 1.77205 D6 1.80875 -0.00005 0.00000 -0.05160 -0.05101 1.75774 D7 -0.04286 -0.00022 0.00000 -0.01473 -0.01445 -0.05731 D8 -2.77814 -0.00013 0.00000 -0.00968 -0.01005 -2.78819 D9 0.03098 -0.00022 0.00000 -0.02020 -0.01997 0.01100 D10 2.91639 0.00012 0.00000 -0.01979 -0.01995 2.89644 D11 -2.86960 -0.00032 0.00000 -0.01383 -0.01328 -2.88288 D12 0.01582 0.00002 0.00000 -0.01341 -0.01326 0.00256 D13 0.84851 0.00017 0.00000 0.07222 0.07164 0.92015 D14 -1.07784 0.00180 0.00000 0.08120 0.08092 -0.99692 D15 -1.26239 0.00112 0.00000 0.07275 0.07246 -1.18993 D16 3.09445 0.00274 0.00000 0.08173 0.08174 -3.10700 D17 -0.63196 0.00049 0.00000 0.04368 0.04338 -0.58858 D18 -2.79850 0.00071 0.00000 0.03322 0.03345 -2.76505 D19 1.46066 0.00047 0.00000 0.03678 0.03696 1.49762 D20 1.15407 -0.00055 0.00000 0.02810 0.02743 1.18150 D21 -1.01248 -0.00033 0.00000 0.01765 0.01751 -0.99497 D22 -3.03650 -0.00056 0.00000 0.02121 0.02102 -3.01548 D23 1.53059 -0.00162 0.00000 0.03592 0.03517 1.56575 D24 -0.63596 -0.00140 0.00000 0.02546 0.02524 -0.61071 D25 -2.65998 -0.00164 0.00000 0.02902 0.02875 -2.63123 D26 2.91358 -0.00025 0.00000 0.03803 0.03716 2.95074 D27 0.74704 -0.00003 0.00000 0.02758 0.02723 0.77427 D28 -1.27698 -0.00027 0.00000 0.03114 0.03074 -1.24624 D29 1.13315 0.00005 0.00000 0.01057 0.00996 1.14311 D30 -1.75200 -0.00028 0.00000 0.01113 0.01092 -1.74108 D31 1.23451 0.00075 0.00000 -0.01320 -0.01362 1.22088 D32 -1.65064 0.00042 0.00000 -0.01264 -0.01267 -1.66330 D33 2.97604 0.00035 0.00000 -0.01728 -0.01772 2.95832 D34 0.09090 0.00001 0.00000 -0.01672 -0.01677 0.07413 D35 -0.60320 0.00005 0.00000 -0.00039 -0.00049 -0.60370 D36 2.79484 -0.00029 0.00000 0.00017 0.00046 2.79530 D37 -1.09621 -0.00156 0.00000 0.04939 0.04929 -1.04693 D38 0.85281 -0.00130 0.00000 0.04023 0.04013 0.89294 D39 1.02382 -0.00101 0.00000 0.05079 0.05050 1.07431 D40 2.97284 -0.00075 0.00000 0.04163 0.04134 3.01418 D41 2.68160 0.00025 0.00000 0.04848 0.04818 2.72978 D42 -1.58130 0.00032 0.00000 0.04799 0.04775 -1.53354 D43 0.50480 0.00083 0.00000 0.04176 0.04189 0.54669 D44 0.90125 0.00072 0.00000 0.05404 0.05410 0.95535 D45 2.92154 0.00079 0.00000 0.05355 0.05367 2.97521 D46 -1.27555 0.00130 0.00000 0.04732 0.04780 -1.22774 D47 0.47472 -0.00020 0.00000 0.06119 0.06162 0.53634 D48 2.49502 -0.00013 0.00000 0.06070 0.06119 2.55620 D49 -1.70207 0.00038 0.00000 0.05447 0.05532 -1.64675 D50 -0.88825 0.00016 0.00000 0.07003 0.06997 -0.81828 D51 1.13204 0.00023 0.00000 0.06954 0.06955 1.20158 D52 -3.06505 0.00074 0.00000 0.06331 0.06368 -3.00137 D53 0.13944 -0.00027 0.00000 -0.07153 -0.07145 0.06799 D54 1.90660 0.00031 0.00000 -0.05677 -0.05684 1.84975 D55 0.17542 0.00065 0.00000 -0.09460 -0.09461 0.08082 D56 -1.69769 0.00077 0.00000 -0.01813 -0.01814 -1.71583 D57 -1.71108 -0.00067 0.00000 -0.02918 -0.02927 -1.74035 D58 0.05607 -0.00008 0.00000 -0.01442 -0.01466 0.04141 D59 -1.67510 0.00025 0.00000 -0.05225 -0.05243 -1.72753 D60 2.73497 0.00037 0.00000 0.02422 0.02404 2.75901 D61 0.23733 -0.00142 0.00000 -0.11790 -0.11831 0.11903 D62 2.00449 -0.00084 0.00000 -0.10314 -0.10370 1.90079 D63 0.27332 -0.00051 0.00000 -0.14097 -0.14146 0.13186 D64 -1.59980 -0.00038 0.00000 -0.06450 -0.06499 -1.66479 D65 1.85778 -0.00121 0.00000 -0.06624 -0.06632 1.79145 D66 -2.65825 -0.00062 0.00000 -0.05147 -0.05171 -2.70997 D67 1.89376 -0.00029 0.00000 -0.08930 -0.08948 1.80428 D68 0.02064 -0.00017 0.00000 -0.01284 -0.01301 0.00764 D69 1.79647 -0.00068 0.00000 0.00735 0.00690 1.80337 D70 -1.35162 -0.00006 0.00000 0.03021 0.03008 -1.32153 D71 -2.86125 0.00010 0.00000 -0.01451 -0.01492 -2.87617 D72 0.27385 0.00072 0.00000 0.00835 0.00826 0.28211 D73 -0.10811 -0.00012 0.00000 0.00887 0.00936 -0.09875 D74 3.02698 0.00050 0.00000 0.03174 0.03255 3.05953 D75 2.15419 0.00028 0.00000 0.02802 0.02610 2.18029 D76 -0.99390 0.00090 0.00000 0.05088 0.04928 -0.94462 D77 -1.86809 -0.00054 0.00000 0.01698 0.01786 -1.85024 D78 1.26965 -0.00068 0.00000 0.00297 0.00369 1.27334 D79 0.07489 0.00038 0.00000 0.01170 0.01154 0.08643 D80 -3.07056 0.00023 0.00000 -0.00230 -0.00262 -3.07318 D81 2.79091 0.00041 0.00000 0.04532 0.04570 2.83661 D82 -0.35453 0.00027 0.00000 0.03131 0.03153 -0.32300 D83 -2.26709 -0.00055 0.00000 0.01973 0.01992 -2.24718 D84 0.87065 -0.00070 0.00000 0.00572 0.00575 0.87639 D85 0.08337 0.00003 0.00000 -0.05306 -0.05321 0.03017 D86 2.24866 0.00006 0.00000 -0.04504 -0.04539 2.20326 D87 -1.98629 -0.00012 0.00000 -0.04787 -0.04815 -2.03444 D88 -2.08664 -0.00002 0.00000 -0.06124 -0.06105 -2.14768 D89 0.07865 0.00001 0.00000 -0.05321 -0.05323 0.02541 D90 2.12689 -0.00017 0.00000 -0.05605 -0.05600 2.07089 D91 2.14878 0.00039 0.00000 -0.05844 -0.05835 2.09044 D92 -1.96912 0.00042 0.00000 -0.05042 -0.05054 -2.01966 D93 0.07912 0.00024 0.00000 -0.05326 -0.05330 0.02582 D94 0.15935 0.00030 0.00000 -0.00141 -0.00209 0.15727 D95 -2.97651 -0.00024 0.00000 -0.02151 -0.02265 -2.99916 D96 -0.14778 -0.00028 0.00000 -0.00530 -0.00472 -0.15251 D97 2.99725 -0.00015 0.00000 0.00721 0.00794 3.00519 Item Value Threshold Converged? Maximum Force 0.011306 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.265938 0.001800 NO RMS Displacement 0.048522 0.001200 NO Predicted change in Energy=-1.465430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931274 -0.758373 1.497358 2 6 0 1.352174 -1.443757 0.383730 3 6 0 1.375265 1.275520 0.338919 4 6 0 0.949212 0.637488 1.477485 5 1 0 0.387840 -1.269341 2.267868 6 1 0 0.421472 1.184447 2.234098 7 6 0 -0.245811 -0.748796 -1.041254 8 1 0 0.168992 -1.350379 -1.806116 9 6 0 -0.262339 0.620713 -0.992122 10 1 0 0.109910 1.293961 -1.735399 11 1 0 1.236017 2.337675 0.245073 12 1 0 1.179881 -2.504569 0.314770 13 6 0 2.477112 0.673057 -0.511244 14 1 0 2.415983 1.035943 -1.528951 15 1 0 3.417243 1.034547 -0.107623 16 6 0 2.479744 -0.887384 -0.467101 17 1 0 2.445512 -1.303252 -1.464695 18 1 0 3.408695 -1.226516 -0.020143 19 6 0 -1.333569 -1.251797 -0.176135 20 6 0 -1.355623 1.037860 -0.084688 21 8 0 -1.874812 -0.133266 0.459971 22 8 0 -1.768253 2.118240 0.202505 23 8 0 -1.733810 -2.356591 0.023874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373708 0.000000 3 C 2.382400 2.719744 0.000000 4 C 1.396118 2.385427 1.372930 0.000000 5 H 1.072425 2.123755 3.342480 2.139122 0.000000 6 H 2.139447 3.346270 2.123609 1.072444 2.454251 7 C 2.798245 2.251024 2.937792 3.113505 3.409219 8 H 3.441582 2.490796 3.598835 3.916937 4.080663 9 C 3.086114 2.960010 2.209567 2.750835 3.823947 10 H 3.916304 3.678183 2.429869 3.384969 4.761714 11 H 3.353595 3.785756 1.075346 2.119370 4.221572 12 H 2.123563 1.076923 3.785212 3.358220 2.442890 13 C 2.910857 2.558782 1.516511 2.508144 3.982642 14 H 3.818702 3.307409 2.151611 3.368804 4.882985 15 H 3.459851 3.263117 2.104078 2.959966 4.486440 16 C 2.504697 1.518183 2.558847 2.906747 3.464392 17 H 3.370989 2.152163 3.323931 3.829074 4.262299 18 H 2.942717 2.107033 3.244063 3.430227 3.789775 19 C 2.858945 2.750185 3.740374 3.393369 2.989433 20 C 3.310472 3.702703 2.773748 2.812997 3.727917 21 O 3.056314 3.483768 3.544338 3.099114 3.111070 22 O 4.151987 4.738959 3.257375 3.347061 4.515547 23 O 3.439205 3.238218 4.791433 4.275056 3.273992 6 7 8 9 10 6 H 0.000000 7 C 3.861428 0.000000 8 H 4.776234 1.057817 0.000000 9 C 3.345726 1.370490 2.175738 0.000000 10 H 3.983211 2.186602 2.645945 1.069717 0.000000 11 H 2.439188 3.657424 4.352891 2.593005 2.505938 12 H 4.227037 2.637070 2.617672 3.681759 4.447118 13 C 3.467575 3.117192 3.331427 2.781829 2.736371 14 H 4.261533 3.241649 3.289425 2.762971 2.329628 15 H 3.805361 4.179706 4.373086 3.806957 3.695322 16 C 3.978121 2.788819 2.710517 3.173172 3.461641 17 H 4.895554 2.780277 2.302462 3.355208 3.503403 18 H 4.451724 3.824435 3.701448 4.222971 4.491870 19 C 3.850282 1.478060 2.219065 2.306440 3.315995 20 C 2.925119 2.310594 3.315336 1.480783 2.222211 21 O 3.186975 2.299174 3.285369 2.297200 3.285688 22 O 3.129574 3.476300 4.451830 2.436698 2.821773 23 O 4.697795 2.435907 2.825240 3.473012 4.452064 11 12 13 14 15 11 H 0.000000 12 H 4.843071 0.000000 13 C 2.209815 3.530215 0.000000 14 H 2.496795 4.178814 1.082198 0.000000 15 H 2.565206 4.208272 1.085095 1.738591 0.000000 16 C 3.529172 2.217263 1.561068 2.197903 2.168398 17 H 4.200301 2.492284 2.194508 2.340264 2.872492 18 H 4.182622 2.590985 2.171958 2.894944 2.262771 19 C 4.434467 2.850940 4.282366 4.595978 5.272787 20 C 2.918023 4.374603 3.873615 4.038677 4.772923 21 O 3.978566 3.869795 4.531298 4.871733 5.449018 22 O 3.012574 5.484018 4.541048 4.655871 5.306594 23 O 5.559220 2.931912 5.215072 5.580442 6.168505 16 17 18 19 20 16 C 0.000000 17 H 1.081347 0.000000 18 H 1.085234 1.737913 0.000000 19 C 3.841721 3.993055 4.744897 0.000000 20 C 4.308463 4.672671 5.275443 2.291589 0.000000 21 O 4.515564 4.872207 5.416748 1.395954 1.392030 22 O 5.246678 5.678202 6.167475 3.418986 1.191622 23 O 4.489283 4.559834 5.265393 1.191958 3.417179 21 22 23 21 O 0.000000 22 O 2.268682 0.000000 23 O 2.270074 4.478527 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 -0.788407 0.620349 1.466524 2 6 0 -1.221824 1.349743 0.386150 3 6 0 -1.274026 -1.365765 0.243676 4 6 0 -0.821231 -0.773632 1.396626 5 1 0 -0.226105 1.097708 2.245009 6 1 0 -0.285883 -1.352796 2.123336 7 6 0 0.343319 0.691340 -1.091665 8 1 0 -0.078692 1.324286 -1.826691 9 6 0 0.346452 -0.679146 -1.092286 10 1 0 -0.045908 -1.321330 -1.852515 11 1 0 -1.147533 -2.425127 0.109061 12 1 0 -1.039742 2.410625 0.352404 13 6 0 -2.384439 -0.722136 -0.564118 14 1 0 -2.345146 -1.048458 -1.595196 15 1 0 -3.320979 -1.088826 -0.156858 16 6 0 -2.370036 0.835629 -0.463660 17 1 0 -2.349167 1.287045 -1.446054 18 1 0 -3.287334 1.167386 0.011981 19 6 0 1.451425 1.151991 -0.228785 20 6 0 1.451250 -1.139583 -0.220427 21 8 0 1.992183 0.005895 0.356650 22 8 0 1.857633 -2.233644 0.020082 23 8 0 1.866633 2.244843 0.003682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365400 0.8989240 0.6750421 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.3330194531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610076419 A.U. after 14 cycles Convg = 0.5790D-08 -V/T = 2.0019 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 0.000632109 -0.002522378 -0.002166242 2 6 0.000057790 0.000314973 0.000977540 3 6 -0.000567362 0.001625789 0.000576481 4 6 0.000715327 -0.000617170 -0.000949535 5 1 0.000033649 0.000254184 -0.000166481 6 1 0.000328648 -0.000051967 -0.000162657 7 6 -0.001971719 0.004486940 0.005949430 8 1 0.001563808 -0.003783763 -0.003779997 9 6 0.002768592 0.002831087 -0.004167556 10 1 -0.001429795 -0.002236551 0.002021908 11 1 -0.000583366 -0.000857002 0.001090500 12 1 -0.000417179 0.002383046 0.000819804 13 6 0.000824505 -0.001181075 0.000215516 14 1 -0.000310339 -0.000286213 0.000125916 15 1 0.000002143 -0.000037057 -0.000099761 16 6 -0.000393770 0.000481976 -0.000327723 17 1 -0.000029563 -0.000091042 -0.000145868 18 1 -0.000119461 0.000438125 0.000214921 19 6 0.000177603 -0.002007831 0.000800493 20 6 -0.000085736 0.000694513 0.000478181 21 8 -0.000268412 -0.000170200 -0.001120931 22 8 -0.000467771 0.000296663 -0.000129958 23 8 -0.000459700 0.000034953 -0.000053981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949430 RMS 0.001577454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004622423 RMS 0.000615714 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 14 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 --- -0.04358 -0.00061 0.00272 0.00752 0.00907 Eigenvalues --- 0.01080 0.01184 0.01430 0.01602 0.01811 Eigenvalues --- 0.02036 0.02105 0.02395 0.02581 0.02919 Eigenvalues --- 0.03448 0.03576 0.03775 0.04017 0.04265 Eigenvalues --- 0.04356 0.04769 0.05701 0.06542 0.06817 Eigenvalues --- 0.07174 0.07327 0.07759 0.08337 0.08564 Eigenvalues --- 0.08942 0.11913 0.12072 0.12097 0.12334 Eigenvalues --- 0.15345 0.16303 0.19188 0.19975 0.21994 Eigenvalues --- 0.23549 0.23918 0.24118 0.24160 0.25154 Eigenvalues --- 0.26434 0.27311 0.28705 0.29366 0.29704 Eigenvalues --- 0.30531 0.30579 0.30846 0.33406 0.35255 Eigenvalues --- 0.35278 0.37349 0.40386 0.41273 0.45129 Eigenvalues --- 0.56167 0.85610 0.87013 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.43367 0.42050 0.27341 0.23588 0.21998 R10 D66 D60 D81 D71 1 0.19114 -0.14750 0.14194 0.13886 -0.13141 RFO step: Lambda0=5.181984135D-07 Lambda=-1.47872839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.07290921 RMS(Int)= 0.00412325 Iteration 2 RMS(Cart)= 0.00426867 RMS(Int)= 0.00137605 Iteration 3 RMS(Cart)= 0.00001635 RMS(Int)= 0.00137596 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00137596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59593 -0.00311 0.00000 -0.01370 -0.01336 2.58257 R2 2.63828 0.00005 0.00000 0.00158 0.00227 2.64055 R3 2.02659 -0.00026 0.00000 -0.00065 -0.00065 2.02594 R4 4.25382 0.00010 0.00000 -0.05769 -0.06025 4.19356 R5 4.70692 0.00069 0.00000 -0.11328 -0.11244 4.59448 R6 2.03509 -0.00203 0.00000 -0.01564 -0.01393 2.02116 R7 2.86895 -0.00028 0.00000 -0.00587 -0.00563 2.86332 R8 2.59446 -0.00101 0.00000 -0.00985 -0.00951 2.58495 R9 4.17548 0.00027 0.00000 0.07124 0.06800 4.24348 R10 4.59179 -0.00047 0.00000 0.09583 0.09592 4.68771 R11 2.03211 -0.00031 0.00000 -0.00498 -0.00273 2.02938 R12 2.86579 0.00052 0.00000 0.00265 0.00305 2.86884 R13 2.02663 -0.00030 0.00000 -0.00109 -0.00109 2.02553 R14 1.99898 0.00462 0.00000 0.03729 0.03828 2.03727 R15 2.58985 0.00034 0.00000 -0.00291 -0.00402 2.58583 R16 4.98334 -0.00054 0.00000 -0.07475 -0.07446 4.90888 R17 2.79313 0.00081 0.00000 0.00924 0.00934 2.80247 R18 2.02147 -0.00280 0.00000 -0.02347 -0.02242 1.99905 R19 4.90007 -0.00038 0.00000 0.04732 0.04786 4.94793 R20 2.79827 0.00064 0.00000 0.00150 0.00166 2.79993 R21 2.04506 -0.00020 0.00000 -0.00211 -0.00211 2.04294 R22 2.05053 -0.00005 0.00000 -0.00040 -0.00040 2.05013 R23 2.94999 -0.00086 0.00000 -0.00141 -0.00057 2.94942 R24 2.04345 0.00017 0.00000 0.00141 0.00141 2.04486 R25 2.05079 -0.00015 0.00000 -0.00095 -0.00095 2.04984 R26 2.63797 0.00000 0.00000 -0.00611 -0.00646 2.63151 R27 2.25248 0.00011 0.00000 -0.00114 -0.00114 2.25133 R28 2.63055 0.00041 0.00000 0.00818 0.00786 2.63841 R29 2.25184 0.00040 0.00000 0.00020 0.00020 2.25204 A1 2.07529 0.00032 0.00000 0.00014 -0.00029 2.07500 A2 2.09438 0.00000 0.00000 0.00108 0.00125 2.09563 A3 2.08646 -0.00029 0.00000 -0.00305 -0.00307 2.08339 A4 1.71292 -0.00004 0.00000 -0.01757 -0.01684 1.69608 A5 2.15133 0.00098 0.00000 0.00073 -0.00264 2.14869 A6 2.08789 -0.00122 0.00000 -0.01722 -0.01789 2.07000 A7 2.09329 0.00016 0.00000 0.01381 0.01338 2.10667 A8 1.63016 -0.00001 0.00000 0.01512 0.01252 1.64269 A9 1.47528 -0.00004 0.00000 -0.05489 -0.05494 1.42035 A10 1.41654 -0.00039 0.00000 0.04689 0.04802 1.46456 A11 2.03077 0.00099 0.00000 0.00823 0.00946 2.04024 A12 1.70303 0.00016 0.00000 0.00862 0.00902 1.71205 A13 2.15301 -0.00041 0.00000 0.00216 -0.00068 2.15234 A14 2.08428 -0.00014 0.00000 -0.00660 -0.00725 2.07703 A15 2.10106 -0.00071 0.00000 -0.00873 -0.00890 2.09216 A16 1.65394 0.00002 0.00000 -0.02092 -0.02344 1.63050 A17 1.42080 0.00039 0.00000 0.04348 0.04453 1.46533 A18 1.47344 0.00031 0.00000 -0.05548 -0.05520 1.41824 A19 2.02367 0.00088 0.00000 0.02377 0.02475 2.04843 A20 2.07194 0.00024 0.00000 0.00501 0.00465 2.07659 A21 2.08697 -0.00004 0.00000 -0.00308 -0.00322 2.08374 A22 2.09528 -0.00022 0.00000 -0.00130 -0.00104 2.09424 A23 1.86960 0.00041 0.00000 0.01720 0.01326 1.88286 A24 1.61766 0.00039 0.00000 0.05034 0.05073 1.66839 A25 2.21298 0.00033 0.00000 0.01096 0.01188 2.22486 A26 1.35017 -0.00023 0.00000 -0.07752 -0.07551 1.27467 A27 2.11561 -0.00085 0.00000 -0.02514 -0.02589 2.08972 A28 2.28288 -0.00004 0.00000 0.02597 0.01967 2.30255 A29 1.88621 0.00050 0.00000 0.00633 0.00629 1.89250 A30 1.44075 -0.00009 0.00000 0.07356 0.07394 1.51469 A31 1.88472 -0.00069 0.00000 -0.00946 -0.01274 1.87198 A32 1.66550 0.00064 0.00000 -0.04608 -0.04568 1.61981 A33 2.21406 0.00033 0.00000 0.00707 0.00831 2.22238 A34 2.30745 -0.00069 0.00000 -0.01266 -0.02044 2.28701 A35 1.88849 -0.00023 0.00000 -0.00207 -0.00204 1.88645 A36 1.28044 0.00048 0.00000 0.06485 0.06668 1.34712 A37 2.10067 -0.00018 0.00000 0.00671 0.00526 2.10594 A38 1.51848 0.00026 0.00000 -0.08527 -0.08423 1.43425 A39 1.93151 -0.00005 0.00000 0.00151 0.00194 1.93345 A40 1.86359 0.00007 0.00000 -0.00072 -0.00042 1.86317 A41 1.96328 0.00001 0.00000 0.00072 -0.00046 1.96281 A42 1.86192 0.00007 0.00000 0.00052 0.00031 1.86223 A43 1.94108 0.00004 0.00000 -0.00238 -0.00272 1.93835 A44 1.89761 -0.00015 0.00000 0.00040 0.00150 1.89911 A45 1.96159 0.00002 0.00000 0.00217 0.00104 1.96263 A46 1.93111 -0.00006 0.00000 0.00085 0.00122 1.93233 A47 1.86546 0.00008 0.00000 -0.00181 -0.00150 1.86396 A48 1.93723 0.00022 0.00000 0.00541 0.00512 1.94235 A49 1.90229 -0.00038 0.00000 -0.00814 -0.00714 1.89516 A50 1.86176 0.00011 0.00000 0.00093 0.00075 1.86250 A51 1.85393 -0.00070 0.00000 -0.00504 -0.00518 1.84876 A52 2.29262 0.00068 0.00000 0.00118 0.00124 2.29386 A53 2.13651 0.00002 0.00000 0.00400 0.00404 2.14055 A54 1.85265 -0.00029 0.00000 -0.00140 -0.00146 1.85119 A55 2.28997 0.00028 0.00000 0.00537 0.00535 2.29532 A56 2.14042 0.00002 0.00000 -0.00373 -0.00376 2.13667 A57 1.92966 0.00078 0.00000 0.00653 0.00643 1.93609 D1 -1.12068 -0.00004 0.00000 -0.02335 -0.02012 -1.14080 D2 -1.13499 -0.00028 0.00000 -0.08882 -0.08855 -1.22355 D3 -2.95004 0.00003 0.00000 0.00219 0.00332 -2.94673 D4 0.60227 -0.00003 0.00000 -0.01295 -0.01261 0.58966 D5 1.77205 0.00004 0.00000 -0.03208 -0.02994 1.74211 D6 1.75774 -0.00021 0.00000 -0.09755 -0.09837 1.65937 D7 -0.05731 0.00011 0.00000 -0.00654 -0.00650 -0.06381 D8 -2.78819 0.00005 0.00000 -0.02168 -0.02242 -2.81061 D9 0.01100 0.00022 0.00000 -0.02257 -0.02279 -0.01178 D10 2.89644 0.00012 0.00000 -0.02003 -0.02124 2.87520 D11 -2.88288 0.00010 0.00000 -0.01448 -0.01367 -2.89654 D12 0.00256 0.00000 0.00000 -0.01194 -0.01212 -0.00956 D13 0.92015 0.00026 0.00000 0.12856 0.12870 1.04884 D14 -0.99692 -0.00047 0.00000 0.10175 0.10090 -0.89602 D15 -1.18993 0.00010 0.00000 0.11411 0.11523 -1.07470 D16 -3.10700 -0.00063 0.00000 0.08730 0.08744 -3.01956 D17 -0.58858 -0.00003 0.00000 0.06825 0.06785 -0.52073 D18 -2.76505 -0.00030 0.00000 0.05888 0.05940 -2.70564 D19 1.49762 -0.00044 0.00000 0.05835 0.05873 1.55636 D20 1.18150 -0.00005 0.00000 0.05925 0.05817 1.23967 D21 -0.99497 -0.00031 0.00000 0.04988 0.04972 -0.94525 D22 -3.01548 -0.00046 0.00000 0.04935 0.04905 -2.96643 D23 1.56575 0.00091 0.00000 0.09932 0.09764 1.66340 D24 -0.61071 0.00064 0.00000 0.08995 0.08920 -0.52152 D25 -2.63123 0.00050 0.00000 0.08942 0.08852 -2.54270 D26 2.95074 0.00040 0.00000 0.05947 0.05845 3.00919 D27 0.77427 0.00014 0.00000 0.05010 0.05000 0.82428 D28 -1.24624 0.00000 0.00000 0.04957 0.04933 -1.19691 D29 1.14311 0.00002 0.00000 -0.01461 -0.01768 1.12543 D30 -1.74108 0.00010 0.00000 -0.01690 -0.01891 -1.75998 D31 1.22088 -0.00039 0.00000 -0.07784 -0.07856 1.14232 D32 -1.66330 -0.00032 0.00000 -0.08013 -0.07979 -1.74309 D33 2.95832 -0.00023 0.00000 -0.02147 -0.02295 2.93536 D34 0.07413 -0.00016 0.00000 -0.02376 -0.02419 0.04995 D35 -0.60370 0.00007 0.00000 0.00691 0.00657 -0.59713 D36 2.79530 0.00015 0.00000 0.00461 0.00534 2.80064 D37 -1.04693 0.00085 0.00000 0.13082 0.13040 -0.91653 D38 0.89294 0.00070 0.00000 0.10871 0.10900 1.00194 D39 1.07431 0.00016 0.00000 0.11909 0.11801 1.19233 D40 3.01418 0.00000 0.00000 0.09697 0.09661 3.11079 D41 2.72978 -0.00028 0.00000 0.04704 0.04646 2.77624 D42 -1.53354 -0.00018 0.00000 0.04802 0.04760 -1.48595 D43 0.54669 -0.00031 0.00000 0.04847 0.04890 0.59559 D44 0.95535 -0.00033 0.00000 0.05158 0.05181 1.00716 D45 2.97521 -0.00024 0.00000 0.05256 0.05295 3.02816 D46 -1.22774 -0.00036 0.00000 0.05301 0.05425 -1.17349 D47 0.53634 0.00022 0.00000 0.08322 0.08361 0.61995 D48 2.55620 0.00032 0.00000 0.08420 0.08475 2.64095 D49 -1.64675 0.00020 0.00000 0.08465 0.08605 -1.56070 D50 -0.81828 -0.00020 0.00000 0.06777 0.06829 -0.74999 D51 1.20158 -0.00010 0.00000 0.06876 0.06942 1.27101 D52 -3.00137 -0.00023 0.00000 0.06921 0.07073 -2.93064 D53 0.06799 -0.00029 0.00000 -0.13997 -0.13993 -0.07194 D54 1.84975 -0.00037 0.00000 -0.11395 -0.11399 1.73577 D55 0.08082 -0.00087 0.00000 -0.21650 -0.21427 -0.13345 D56 -1.71583 -0.00064 0.00000 -0.08334 -0.08296 -1.79879 D57 -1.74035 0.00023 0.00000 -0.10264 -0.10244 -1.84280 D58 0.04141 0.00015 0.00000 -0.07662 -0.07650 -0.03509 D59 -1.72753 -0.00034 0.00000 -0.17917 -0.17678 -1.90430 D60 2.75901 -0.00012 0.00000 -0.04601 -0.04547 2.71354 D61 0.11903 0.00017 0.00000 -0.19357 -0.19551 -0.07648 D62 1.90079 0.00009 0.00000 -0.16755 -0.16957 1.73123 D63 0.13186 -0.00041 0.00000 -0.27010 -0.26984 -0.13799 D64 -1.66479 -0.00018 0.00000 -0.13694 -0.13854 -1.80333 D65 1.79145 0.00048 0.00000 -0.07518 -0.07546 1.71600 D66 -2.70997 0.00040 0.00000 -0.04917 -0.04951 -2.75948 D67 1.80428 -0.00010 0.00000 -0.15172 -0.14979 1.65449 D68 0.00764 0.00013 0.00000 -0.01856 -0.01849 -0.01086 D69 1.80337 0.00080 0.00000 0.06678 0.06461 1.86799 D70 -1.32153 0.00038 0.00000 0.05617 0.05460 -1.26694 D71 -2.87617 0.00008 0.00000 0.04577 0.04521 -2.83095 D72 0.28211 -0.00034 0.00000 0.03516 0.03520 0.31731 D73 -0.09875 0.00014 0.00000 0.02926 0.03002 -0.06872 D74 3.05953 -0.00028 0.00000 0.01865 0.02001 3.07954 D75 2.18029 0.00012 0.00000 0.08077 0.07873 2.25901 D76 -0.94462 -0.00030 0.00000 0.07016 0.06871 -0.87591 D77 -1.85024 0.00019 0.00000 0.02938 0.03113 -1.81911 D78 1.27334 0.00045 0.00000 0.04433 0.04560 1.31894 D79 0.08643 -0.00035 0.00000 0.00081 -0.00005 0.08637 D80 -3.07318 -0.00009 0.00000 0.01577 0.01441 -3.05877 D81 2.83661 -0.00045 0.00000 0.02937 0.02955 2.86616 D82 -0.32300 -0.00019 0.00000 0.04432 0.04402 -0.27898 D83 -2.24718 0.00034 0.00000 0.04950 0.05217 -2.19500 D84 0.87639 0.00060 0.00000 0.06446 0.06664 0.94304 D85 0.03017 -0.00006 0.00000 -0.08128 -0.08129 -0.05112 D86 2.20326 0.00005 0.00000 -0.07440 -0.07496 2.12831 D87 -2.03444 0.00008 0.00000 -0.07505 -0.07542 -2.10986 D88 -2.14768 -0.00003 0.00000 -0.08198 -0.08140 -2.22908 D89 0.02541 0.00008 0.00000 -0.07510 -0.07507 -0.04966 D90 2.07089 0.00011 0.00000 -0.07575 -0.07553 1.99536 D91 2.09044 -0.00006 0.00000 -0.08148 -0.08111 2.00933 D92 -2.01966 0.00005 0.00000 -0.07459 -0.07478 -2.09443 D93 0.02582 0.00008 0.00000 -0.07525 -0.07524 -0.04942 D94 0.15727 -0.00032 0.00000 -0.02914 -0.03045 0.12682 D95 -2.99916 0.00006 0.00000 -0.01973 -0.02155 -3.02071 D96 -0.15251 0.00035 0.00000 0.01751 0.01900 -0.13350 D97 3.00519 0.00011 0.00000 0.00403 0.00605 3.01124 Item Value Threshold Converged? Maximum Force 0.004622 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.351891 0.001800 NO RMS Displacement 0.074180 0.001200 NO Predicted change in Energy=-1.265603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956724 -0.810004 1.474974 2 6 0 1.385402 -1.449859 0.346025 3 6 0 1.354038 1.270043 0.383491 4 6 0 0.933835 0.587029 1.491671 5 1 0 0.427417 -1.353625 2.232385 6 1 0 0.380238 1.094945 2.256163 7 6 0 -0.260973 -0.791096 -0.988162 8 1 0 0.114877 -1.480737 -1.726658 9 6 0 -0.239303 0.576164 -1.038583 10 1 0 0.176661 1.183603 -1.798214 11 1 0 1.160991 2.324380 0.317362 12 1 0 1.233447 -2.505595 0.266859 13 6 0 2.482298 0.712574 -0.465602 14 1 0 2.458586 1.135264 -1.460340 15 1 0 3.409556 1.042103 -0.008907 16 6 0 2.473970 -0.847266 -0.518700 17 1 0 2.396108 -1.205294 -1.536874 18 1 0 3.419514 -1.211410 -0.131423 19 6 0 -1.357666 -1.209573 -0.081829 20 6 0 -1.332084 1.085584 -0.177396 21 8 0 -1.889018 -0.034303 0.443102 22 8 0 -1.731694 2.190692 0.020752 23 8 0 -1.770815 -2.288192 0.210086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366639 0.000000 3 C 2.382391 2.720340 0.000000 4 C 1.397321 2.380195 1.367897 0.000000 5 H 1.072082 2.117864 3.340758 2.138049 0.000000 6 H 2.138089 3.336916 2.117982 1.071866 2.449139 7 C 2.747759 2.219139 2.956008 3.078371 3.340994 8 H 3.377726 2.431296 3.681716 3.912031 3.973393 9 C 3.109648 2.943056 2.245551 2.789006 3.855883 10 H 3.911103 3.604711 2.480630 3.428200 4.769291 11 H 3.347560 3.781014 1.073903 2.109263 4.211076 12 H 2.100273 1.069550 3.779363 3.339799 2.416612 13 C 2.900251 2.556958 1.518124 2.498884 3.971253 14 H 3.828279 3.331297 2.153579 3.367461 4.894530 15 H 3.413003 3.230023 2.105015 2.930533 4.433515 16 C 2.505625 1.515206 2.559530 2.910466 3.466013 17 H 3.361444 2.150965 3.301666 3.810873 4.255004 18 H 2.967654 2.102956 3.269393 3.470939 3.815816 19 C 2.817746 2.786614 3.703830 3.309782 2.926236 20 C 3.400327 3.753288 2.750249 2.858099 3.853910 21 O 3.124855 3.568620 3.496038 3.074743 3.210609 22 O 4.283285 4.803718 3.240512 3.440986 4.702687 23 O 3.350291 3.268484 4.738756 4.150239 3.129749 6 7 8 9 10 6 H 0.000000 7 C 3.807091 0.000000 8 H 4.750517 1.078074 0.000000 9 C 3.392391 1.368361 2.197665 0.000000 10 H 4.060453 2.178795 2.666017 1.057851 0.000000 11 H 2.424879 3.665046 4.444242 2.618333 2.597294 12 H 4.201093 2.597668 2.505123 3.656558 4.357925 13 C 3.460184 3.171692 3.464903 2.784606 2.704383 14 H 4.258351 3.365979 3.522408 2.787306 2.307309 15 H 3.782870 4.218097 4.491135 3.819883 3.697736 16 C 3.981930 2.775512 2.725026 3.107778 3.322532 17 H 4.872572 2.744581 2.305624 3.219826 3.271249 18 H 4.500781 3.802190 3.679393 4.171966 4.362382 19 C 3.714474 1.483003 2.224269 2.314081 3.320758 20 C 2.975625 2.307931 3.328649 1.481661 2.216522 21 O 3.116394 2.296036 3.288711 2.299917 3.282350 22 O 3.264657 3.474476 4.465720 2.440517 2.822178 23 O 4.501008 2.440639 2.821134 3.479833 4.458620 11 12 13 14 15 11 H 0.000000 12 H 4.830783 0.000000 13 C 2.226389 3.528844 0.000000 14 H 2.501594 4.211892 1.081079 0.000000 15 H 2.608972 4.171050 1.084881 1.737723 0.000000 16 C 3.533024 2.214962 1.560766 2.194846 2.169084 17 H 4.174004 2.509187 2.198470 2.342642 2.900440 18 H 4.219496 2.571465 2.166047 2.862915 2.256862 19 C 4.357960 2.918069 4.311294 4.686399 5.272738 20 C 2.827512 4.435750 3.843398 4.002198 4.744832 21 O 3.857687 3.985993 4.526806 4.888009 5.425665 22 O 2.910924 5.559474 4.492116 4.567933 5.268073 23 O 5.466517 3.012653 5.248821 5.691942 6.162391 16 17 18 19 20 16 C 0.000000 17 H 1.082093 0.000000 18 H 1.084729 1.738589 0.000000 19 C 3.873443 4.025915 4.777437 0.000000 20 C 4.282341 4.582108 5.277876 2.297288 0.000000 21 O 4.541105 4.863520 5.467738 1.392533 1.396187 22 O 5.216111 5.567555 6.175143 3.422313 1.191728 23 O 4.541541 4.646266 5.311836 1.191354 3.424177 21 22 23 21 O 0.000000 22 O 2.270183 0.000000 23 O 2.268983 4.483054 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 0.832076 -0.774767 1.392822 2 6 0 1.289335 -1.364318 0.247813 3 6 0 1.217857 1.351384 0.389605 4 6 0 0.788628 0.620115 1.462987 5 1 0 0.297776 -1.354654 2.119194 6 1 0 0.214660 1.090259 2.236564 7 6 0 -0.343256 -0.677103 -1.088959 8 1 0 0.055200 -1.332288 -1.846725 9 6 0 -0.340570 0.691252 -1.086210 10 1 0 0.079527 1.333421 -1.814348 11 1 0 1.010692 2.404721 0.360781 12 1 0 1.154102 -2.418187 0.125299 13 6 0 2.368515 0.842965 -0.460217 14 1 0 2.355769 1.303584 -1.438173 15 1 0 3.282907 1.167316 0.025223 16 6 0 2.383742 -0.713604 -0.573583 17 1 0 2.328594 -1.032878 -1.606030 18 1 0 3.327676 -1.079388 -0.183932 19 6 0 -1.449174 -1.145587 -0.219035 20 6 0 -1.455269 1.151684 -0.225530 21 8 0 -2.006471 0.000954 0.341333 22 8 0 -1.874224 2.242631 0.007980 23 8 0 -1.851580 -2.240338 0.023684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370941 0.8976747 0.6733914 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.2122403509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609938389 A.U. after 16 cycles Convg = 0.9719D-08 -V/T = 2.0019 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 -0.000005639 0.002846086 0.002733584 2 6 -0.000122285 0.000031569 0.000016836 3 6 0.000817831 -0.000259898 0.000112859 4 6 -0.000620479 0.000727596 0.000910790 5 1 0.000207524 -0.000317680 0.000024808 6 1 -0.000014286 0.000056298 0.000385364 7 6 0.002925802 -0.008398654 -0.008759975 8 1 -0.003102192 0.007209901 0.005870452 9 6 -0.004753792 -0.003915436 0.005676091 10 1 0.002206200 0.002956809 -0.004087887 11 1 0.001174416 0.000117715 -0.000559768 12 1 0.000328454 -0.003610851 -0.001110640 13 6 -0.000182222 0.000691421 0.000027125 14 1 -0.000172723 0.000048285 -0.000345122 15 1 0.000122776 -0.000163623 0.000124407 16 6 0.001097486 0.000429948 0.000306085 17 1 -0.000159397 0.000304434 0.000137322 18 1 0.000295247 -0.000134421 -0.000170682 19 6 -0.000211730 0.002845939 -0.001528326 20 6 -0.000451169 -0.001606010 -0.001203521 21 8 0.000000987 0.000504412 0.001351914 22 8 0.000456591 -0.000020326 0.000136863 23 8 0.000162600 -0.000343514 -0.000048580 ------------------------------------------------------------------- Cartesian Forces: Max 0.008759975 RMS 0.002427137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008435784 RMS 0.000926369 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 18 19 22 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 --- -0.04357 -0.00044 0.00154 0.00367 0.00789 Eigenvalues --- 0.00976 0.01150 0.01432 0.01604 0.01837 Eigenvalues --- 0.02028 0.02091 0.02431 0.02570 0.02980 Eigenvalues --- 0.03500 0.03599 0.03746 0.04017 0.04254 Eigenvalues --- 0.04549 0.04779 0.05811 0.06483 0.06771 Eigenvalues --- 0.07193 0.07298 0.07755 0.08269 0.08556 Eigenvalues --- 0.08929 0.11922 0.12066 0.12217 0.12327 Eigenvalues --- 0.15334 0.16330 0.19304 0.20006 0.22026 Eigenvalues --- 0.23626 0.24065 0.24114 0.24510 0.25538 Eigenvalues --- 0.26453 0.27900 0.28724 0.29371 0.29706 Eigenvalues --- 0.30531 0.30631 0.30852 0.33462 0.35261 Eigenvalues --- 0.35282 0.37377 0.40682 0.42114 0.45258 Eigenvalues --- 0.56183 0.85616 0.87014 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.42784 -0.42634 -0.26379 -0.24176 -0.20407 R10 D66 D60 D81 D8 1 -0.20307 0.14749 -0.14391 -0.13465 0.13258 RFO step: Lambda0=1.893722257D-05 Lambda=-1.02593289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.02630785 RMS(Int)= 0.00064674 Iteration 2 RMS(Cart)= 0.00064408 RMS(Int)= 0.00017288 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00017288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58257 0.00319 0.00000 0.00635 0.00655 2.58912 R2 2.64055 -0.00005 0.00000 0.00308 0.00321 2.64376 R3 2.02594 0.00008 0.00000 -0.00026 -0.00026 2.02569 R4 4.19356 0.00080 0.00000 -0.09278 -0.09296 4.10060 R5 4.59448 -0.00084 0.00000 -0.20087 -0.20008 4.39440 R6 2.02116 0.00318 0.00000 0.01419 0.01422 2.03538 R7 2.86332 0.00099 0.00000 0.00454 0.00457 2.86790 R8 2.58495 0.00101 0.00000 -0.01386 -0.01393 2.57102 R9 4.24348 0.00094 0.00000 0.07397 0.07401 4.31748 R10 4.68771 0.00146 0.00000 0.04396 0.04357 4.73128 R11 2.02938 -0.00079 0.00000 0.00001 0.00020 2.02958 R12 2.86884 -0.00044 0.00000 -0.00584 -0.00568 2.86316 R13 2.02553 0.00031 0.00000 0.00043 0.00043 2.02597 R14 2.03727 -0.00844 0.00000 -0.04357 -0.04379 1.99348 R15 2.58583 -0.00029 0.00000 -0.00853 -0.00883 2.57700 R16 4.90888 0.00103 0.00000 -0.12449 -0.12491 4.78397 R17 2.80247 -0.00081 0.00000 0.00300 0.00308 2.80555 R18 1.99905 0.00434 0.00000 0.02832 0.02846 2.02751 R19 4.94793 0.00095 0.00000 0.03624 0.03615 4.98409 R20 2.79993 -0.00076 0.00000 -0.00763 -0.00767 2.79227 R21 2.04294 0.00034 0.00000 0.00031 0.00031 2.04326 R22 2.05013 0.00011 0.00000 0.00036 0.00036 2.05048 R23 2.94942 -0.00022 0.00000 0.00282 0.00309 2.95251 R24 2.04486 -0.00022 0.00000 -0.00067 -0.00067 2.04419 R25 2.04984 0.00024 0.00000 -0.00047 -0.00047 2.04937 R26 2.63151 0.00009 0.00000 -0.00274 -0.00277 2.62874 R27 2.25133 0.00024 0.00000 0.00044 0.00044 2.25177 R28 2.63841 -0.00064 0.00000 0.00113 0.00103 2.63944 R29 2.25204 -0.00015 0.00000 0.00000 0.00000 2.25204 A1 2.07500 -0.00040 0.00000 -0.00252 -0.00225 2.07275 A2 2.09563 -0.00010 0.00000 -0.00263 -0.00285 2.09278 A3 2.08339 0.00043 0.00000 0.00070 0.00050 2.08389 A4 1.69608 0.00073 0.00000 0.03386 0.03420 1.73028 A5 2.14869 -0.00112 0.00000 0.04470 0.04458 2.19327 A6 2.07000 0.00136 0.00000 0.01239 0.01229 2.08230 A7 2.10667 -0.00049 0.00000 -0.00721 -0.00757 2.09910 A8 1.64269 -0.00019 0.00000 0.00417 0.00399 1.64667 A9 1.42035 0.00021 0.00000 -0.03291 -0.03291 1.38744 A10 1.46456 0.00045 0.00000 -0.00492 -0.00463 1.45993 A11 2.04024 -0.00079 0.00000 -0.00980 -0.00949 2.03075 A12 1.71205 0.00017 0.00000 -0.00084 -0.00079 1.71126 A13 2.15234 0.00104 0.00000 0.00170 0.00164 2.15397 A14 2.07703 -0.00015 0.00000 0.00867 0.00853 2.08556 A15 2.09216 0.00070 0.00000 -0.00002 -0.00036 2.09180 A16 1.63050 -0.00019 0.00000 -0.01689 -0.01687 1.61363 A17 1.46533 -0.00033 0.00000 -0.01330 -0.01316 1.45218 A18 1.41824 -0.00070 0.00000 -0.02213 -0.02207 1.39617 A19 2.04843 -0.00066 0.00000 0.00494 0.00472 2.05315 A20 2.07659 -0.00028 0.00000 -0.00067 -0.00068 2.07590 A21 2.08374 -0.00004 0.00000 -0.00478 -0.00484 2.07891 A22 2.09424 0.00033 0.00000 0.00133 0.00126 2.09550 A23 1.88286 -0.00086 0.00000 -0.00149 -0.00156 1.88130 A24 1.66839 0.00024 0.00000 0.02974 0.02985 1.69825 A25 2.22486 -0.00032 0.00000 0.00685 0.00659 2.23145 A26 1.27467 0.00034 0.00000 -0.06083 -0.06103 1.21364 A27 2.08972 0.00095 0.00000 0.01714 0.01697 2.10669 A28 2.30255 -0.00020 0.00000 0.01468 0.01492 2.31747 A29 1.89250 -0.00075 0.00000 -0.00943 -0.00962 1.88288 A30 1.51469 0.00064 0.00000 0.02698 0.02685 1.54154 A31 1.87198 0.00093 0.00000 0.00244 0.00215 1.87414 A32 1.61981 -0.00012 0.00000 -0.00192 -0.00180 1.61802 A33 2.22238 -0.00036 0.00000 0.00175 0.00174 2.22412 A34 2.28701 0.00070 0.00000 -0.00018 -0.00050 2.28651 A35 1.88645 0.00023 0.00000 0.01290 0.01274 1.89919 A36 1.34712 -0.00062 0.00000 -0.01223 -0.01206 1.33506 A37 2.10594 0.00011 0.00000 -0.00702 -0.00708 2.09886 A38 1.43425 0.00016 0.00000 -0.00888 -0.00872 1.42553 A39 1.93345 -0.00007 0.00000 0.00366 0.00363 1.93709 A40 1.86317 0.00012 0.00000 -0.00087 -0.00098 1.86220 A41 1.96281 -0.00001 0.00000 -0.00285 -0.00270 1.96012 A42 1.86223 0.00007 0.00000 0.00088 0.00092 1.86315 A43 1.93835 -0.00013 0.00000 0.00533 0.00532 1.94367 A44 1.89911 0.00004 0.00000 -0.00648 -0.00658 1.89253 A45 1.96263 0.00018 0.00000 -0.00131 -0.00132 1.96131 A46 1.93233 -0.00003 0.00000 0.00167 0.00163 1.93396 A47 1.86396 0.00006 0.00000 0.00155 0.00158 1.86554 A48 1.94235 -0.00043 0.00000 0.00373 0.00384 1.94619 A49 1.89516 0.00023 0.00000 -0.00569 -0.00580 1.88935 A50 1.86250 0.00002 0.00000 -0.00020 -0.00019 1.86231 A51 1.84876 0.00100 0.00000 0.00655 0.00629 1.85505 A52 2.29386 -0.00082 0.00000 -0.00770 -0.00757 2.28628 A53 2.14055 -0.00018 0.00000 0.00118 0.00130 2.14186 A54 1.85119 0.00058 0.00000 -0.00209 -0.00261 1.84859 A55 2.29532 -0.00054 0.00000 0.00251 0.00267 2.29799 A56 2.13667 -0.00004 0.00000 -0.00048 -0.00032 2.13635 A57 1.93609 -0.00113 0.00000 0.00019 -0.00047 1.93562 D1 -1.14080 0.00011 0.00000 -0.00906 -0.00890 -1.14970 D2 -1.22355 0.00085 0.00000 -0.00634 -0.00658 -1.23012 D3 -2.94673 0.00028 0.00000 0.00008 -0.00019 -2.94691 D4 0.58966 0.00023 0.00000 0.01531 0.01525 0.60491 D5 1.74211 -0.00015 0.00000 -0.02829 -0.02803 1.71408 D6 1.65937 0.00059 0.00000 -0.02557 -0.02571 1.63366 D7 -0.06381 0.00002 0.00000 -0.01915 -0.01932 -0.08313 D8 -2.81061 -0.00003 0.00000 -0.00391 -0.00389 -2.81450 D9 -0.01178 -0.00035 0.00000 -0.01097 -0.01103 -0.02281 D10 2.87520 -0.00026 0.00000 -0.02878 -0.02873 2.84647 D11 -2.89654 -0.00001 0.00000 0.00861 0.00852 -2.88803 D12 -0.00956 0.00008 0.00000 -0.00919 -0.00918 -0.01875 D13 1.04884 -0.00056 0.00000 0.00062 0.00077 1.04962 D14 -0.89602 0.00036 0.00000 -0.00034 -0.00010 -0.89612 D15 -1.07470 -0.00014 0.00000 0.00168 0.00169 -1.07301 D16 -3.01956 0.00077 0.00000 0.00072 0.00082 -3.01875 D17 -0.52073 -0.00017 0.00000 -0.00049 -0.00036 -0.52109 D18 -2.70564 0.00029 0.00000 -0.00571 -0.00569 -2.71133 D19 1.55636 0.00025 0.00000 -0.00723 -0.00721 1.54915 D20 1.23967 0.00048 0.00000 0.04062 0.04086 1.28053 D21 -0.94525 0.00094 0.00000 0.03540 0.03553 -0.90972 D22 -2.96643 0.00090 0.00000 0.03389 0.03401 -2.93242 D23 1.66340 -0.00136 0.00000 0.04778 0.04779 1.71118 D24 -0.52152 -0.00090 0.00000 0.04256 0.04246 -0.47906 D25 -2.54270 -0.00094 0.00000 0.04105 0.04094 -2.50177 D26 3.00919 -0.00069 0.00000 0.00967 0.00989 3.01908 D27 0.82428 -0.00023 0.00000 0.00445 0.00456 0.82884 D28 -1.19691 -0.00027 0.00000 0.00294 0.00304 -1.19387 D29 1.12543 -0.00024 0.00000 -0.03184 -0.03171 1.09372 D30 -1.75998 -0.00028 0.00000 -0.01301 -0.01293 -1.77292 D31 1.14232 0.00001 0.00000 -0.04091 -0.04092 1.10140 D32 -1.74309 -0.00003 0.00000 -0.02209 -0.02214 -1.76524 D33 2.93536 0.00017 0.00000 -0.05132 -0.05132 2.88404 D34 0.04995 0.00013 0.00000 -0.03249 -0.03254 0.01741 D35 -0.59713 -0.00028 0.00000 -0.01145 -0.01134 -0.60847 D36 2.80064 -0.00032 0.00000 0.00737 0.00744 2.80808 D37 -0.91653 -0.00083 0.00000 0.01274 0.01295 -0.90357 D38 1.00194 -0.00047 0.00000 0.02615 0.02619 1.02813 D39 1.19233 -0.00013 0.00000 0.00919 0.00918 1.20151 D40 3.11079 0.00023 0.00000 0.02260 0.02242 3.13321 D41 2.77624 0.00035 0.00000 0.03222 0.03226 2.80849 D42 -1.48595 0.00047 0.00000 0.03466 0.03468 -1.45127 D43 0.59559 0.00058 0.00000 0.02451 0.02447 0.62005 D44 1.00716 0.00015 0.00000 0.04331 0.04327 1.05044 D45 3.02816 0.00026 0.00000 0.04575 0.04570 3.07386 D46 -1.17349 0.00038 0.00000 0.03560 0.03549 -1.13800 D47 0.61995 -0.00059 0.00000 0.04323 0.04318 0.66313 D48 2.64095 -0.00047 0.00000 0.04568 0.04560 2.68655 D49 -1.56070 -0.00035 0.00000 0.03553 0.03539 -1.52531 D50 -0.74999 0.00001 0.00000 0.07229 0.07237 -0.67762 D51 1.27101 0.00013 0.00000 0.07473 0.07479 1.34580 D52 -2.93064 0.00025 0.00000 0.06458 0.06458 -2.86606 D53 -0.07194 0.00045 0.00000 -0.00730 -0.00714 -0.07908 D54 1.73577 0.00015 0.00000 -0.03052 -0.03046 1.70530 D55 -0.13345 0.00088 0.00000 -0.01153 -0.01147 -0.14492 D56 -1.79879 0.00015 0.00000 -0.01081 -0.01067 -1.80946 D57 -1.84280 -0.00004 0.00000 0.06317 0.06343 -1.77936 D58 -0.03509 -0.00034 0.00000 0.03996 0.04011 0.00502 D59 -1.90430 0.00039 0.00000 0.05895 0.05910 -1.84520 D60 2.71354 -0.00034 0.00000 0.05966 0.05991 2.77345 D61 -0.07648 -0.00001 0.00000 -0.01588 -0.01592 -0.09240 D62 1.73123 -0.00031 0.00000 -0.03909 -0.03924 1.69199 D63 -0.13799 0.00042 0.00000 -0.02010 -0.02025 -0.15824 D64 -1.80333 -0.00031 0.00000 -0.01939 -0.01945 -1.82278 D65 1.71600 0.00006 0.00000 0.02184 0.02199 1.73798 D66 -2.75948 -0.00024 0.00000 -0.00137 -0.00134 -2.76082 D67 1.65449 0.00049 0.00000 0.01762 0.01766 1.67215 D68 -0.01086 -0.00024 0.00000 0.01834 0.01846 0.00760 D69 1.86799 -0.00109 0.00000 0.02412 0.02401 1.89200 D70 -1.26694 -0.00078 0.00000 0.01722 0.01707 -1.24987 D71 -2.83095 0.00032 0.00000 -0.01918 -0.01935 -2.85031 D72 0.31731 0.00064 0.00000 -0.02608 -0.02630 0.29101 D73 -0.06872 -0.00008 0.00000 0.01619 0.01628 -0.05245 D74 3.07954 0.00023 0.00000 0.00929 0.00933 3.08887 D75 2.25901 -0.00022 0.00000 0.04075 0.04112 2.30013 D76 -0.87591 0.00009 0.00000 0.03385 0.03417 -0.84174 D77 -1.81911 -0.00049 0.00000 -0.05054 -0.05044 -1.86955 D78 1.31894 -0.00072 0.00000 -0.07183 -0.07176 1.24718 D79 0.08637 0.00049 0.00000 -0.04650 -0.04667 0.03970 D80 -3.05877 0.00026 0.00000 -0.06780 -0.06799 -3.12676 D81 2.86616 0.00036 0.00000 -0.02643 -0.02663 2.83953 D82 -0.27898 0.00013 0.00000 -0.04773 -0.04794 -0.32693 D83 -2.19500 -0.00032 0.00000 -0.04482 -0.04463 -2.23964 D84 0.94304 -0.00055 0.00000 -0.06612 -0.06595 0.87709 D85 -0.05112 0.00004 0.00000 -0.01478 -0.01473 -0.06585 D86 2.12831 -0.00020 0.00000 -0.01068 -0.01059 2.11771 D87 -2.10986 -0.00029 0.00000 -0.01224 -0.01217 -2.12203 D88 -2.22908 0.00024 0.00000 -0.02157 -0.02160 -2.25068 D89 -0.04966 0.00000 0.00000 -0.01747 -0.01746 -0.06712 D90 1.99536 -0.00009 0.00000 -0.01903 -0.01904 1.97632 D91 2.00933 0.00021 0.00000 -0.02180 -0.02178 1.98754 D92 -2.09443 -0.00003 0.00000 -0.01769 -0.01765 -2.11208 D93 -0.04942 -0.00013 0.00000 -0.01925 -0.01922 -0.06864 D94 0.12682 0.00033 0.00000 -0.04716 -0.04726 0.07956 D95 -3.02071 0.00005 0.00000 -0.04106 -0.04108 -3.06179 D96 -0.13350 -0.00044 0.00000 0.05878 0.05865 -0.07485 D97 3.01124 -0.00023 0.00000 0.07767 0.07750 3.08874 Item Value Threshold Converged? Maximum Force 0.008436 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.131848 0.001800 NO RMS Displacement 0.026363 0.001200 NO Predicted change in Energy=-5.266844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970241 -0.799050 1.482090 2 6 0 1.363906 -1.434492 0.333860 3 6 0 1.368928 1.281359 0.403505 4 6 0 0.961400 0.599698 1.508170 5 1 0 0.441145 -1.342805 2.239360 6 1 0 0.409789 1.103580 2.277076 7 6 0 -0.254842 -0.818328 -0.973299 8 1 0 0.164041 -1.503942 -1.656886 9 6 0 -0.241316 0.543674 -1.039706 10 1 0 0.196483 1.154966 -1.805080 11 1 0 1.147635 2.328752 0.316956 12 1 0 1.204845 -2.495378 0.237345 13 6 0 2.486004 0.725675 -0.456113 14 1 0 2.475813 1.172418 -1.440698 15 1 0 3.417985 1.023703 0.012893 16 6 0 2.451040 -0.834164 -0.538456 17 1 0 2.355740 -1.175330 -1.560554 18 1 0 3.397088 -1.215054 -0.169655 19 6 0 -1.376259 -1.220405 -0.087354 20 6 0 -1.335653 1.072659 -0.199519 21 8 0 -1.939113 -0.040935 0.389216 22 8 0 -1.696592 2.186539 0.022321 23 8 0 -1.786200 -2.297711 0.214706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370106 0.000000 3 C 2.377057 2.716749 0.000000 4 C 1.399019 2.383054 1.360524 0.000000 5 H 1.071947 2.119156 3.334274 2.139771 0.000000 6 H 2.136846 3.335901 2.112302 1.072095 2.446877 7 C 2.744109 2.169946 2.990135 3.106079 3.328761 8 H 3.316625 2.325418 3.668088 3.883125 3.909410 9 C 3.103261 2.894229 2.284715 2.818037 3.844064 10 H 3.901584 3.555733 2.503687 3.445438 4.759854 11 H 3.342476 3.769492 1.074007 2.107914 4.204176 12 H 2.117063 1.077077 3.783950 3.354662 2.433048 13 C 2.894642 2.559196 1.515120 2.489718 3.965556 14 H 3.833552 3.343857 2.153636 3.364117 4.899903 15 H 3.387096 3.219470 2.101809 2.906965 4.406710 16 C 2.505315 1.517626 2.556110 2.909238 3.466216 17 H 3.364353 2.153997 3.296460 3.809458 4.258294 18 H 2.964946 2.106065 3.267113 3.470015 3.815399 19 C 2.854252 2.780604 3.746440 3.364984 2.954918 20 C 3.412953 3.722623 2.778839 2.901093 3.865179 21 O 3.198977 3.585387 3.562555 3.174184 3.283828 22 O 4.261064 4.751376 3.219016 3.433764 4.684171 23 O 3.383817 3.268412 4.774958 4.197301 3.157870 6 7 8 9 10 6 H 0.000000 7 C 3.834111 0.000000 8 H 4.726058 1.054904 0.000000 9 C 3.426146 1.363688 2.176686 0.000000 10 H 4.088048 2.188480 2.663232 1.072913 0.000000 11 H 2.426424 3.679105 4.421884 2.637464 2.604899 12 H 4.212495 2.531569 2.377884 3.599733 4.302709 13 C 3.453086 3.188050 3.435776 2.794992 2.691822 14 H 4.253827 3.411453 3.543153 2.817606 2.308338 15 H 3.765919 4.225555 4.445819 3.837822 3.701396 16 C 3.981052 2.740645 2.632461 3.065692 3.262514 17 H 4.869041 2.699529 2.218290 3.157682 3.186293 18 H 4.504055 3.760296 3.570421 4.133775 4.305285 19 C 3.765821 1.484634 2.217284 2.303702 3.326632 20 C 3.030024 2.311433 3.318415 1.477603 2.220820 21 O 3.223550 2.301642 3.278747 2.294798 3.287230 22 O 3.270101 3.478381 4.461093 2.438183 2.826176 23 O 4.543625 2.438234 2.817156 3.468961 4.464476 11 12 13 14 15 11 H 0.000000 12 H 4.825126 0.000000 13 C 2.226819 3.535171 0.000000 14 H 2.488074 4.228938 1.081245 0.000000 15 H 2.636303 4.163208 1.085070 1.738601 0.000000 16 C 3.526277 2.216867 1.562402 2.200234 2.165789 17 H 4.154895 2.509886 2.202402 2.353870 2.905141 18 H 4.225564 2.571149 2.162998 2.857328 2.246285 19 C 4.373788 2.897082 4.340540 4.732399 5.294416 20 C 2.830412 4.401803 3.845946 4.009707 4.758633 21 O 3.892127 3.991469 4.569894 4.930759 5.474812 22 O 2.862982 5.512252 4.456135 4.536280 5.245110 23 O 5.479234 2.997656 5.276608 5.739941 6.177060 16 17 18 19 20 16 C 0.000000 17 H 1.081739 0.000000 18 H 1.084481 1.737982 0.000000 19 C 3.873098 4.012501 4.774060 0.000000 20 C 4.253221 4.531253 5.256744 2.296165 0.000000 21 O 4.556668 4.851207 5.492352 1.391069 1.396734 22 O 5.161586 5.498095 6.128073 3.423727 1.191730 23 O 4.545704 4.644024 5.309083 1.191588 3.425489 21 22 23 21 O 0.000000 22 O 2.270478 0.000000 23 O 2.268672 4.489270 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 0.831030 -0.778111 1.405027 2 6 0 1.224273 -1.388171 0.242970 3 6 0 1.284306 1.323838 0.391739 4 6 0 0.850632 0.619179 1.471743 5 1 0 0.282508 -1.332375 2.140544 6 1 0 0.300992 1.112020 2.249169 7 6 0 -0.366876 -0.700860 -1.062601 8 1 0 0.045394 -1.375015 -1.761436 9 6 0 -0.324640 0.661915 -1.089163 10 1 0 0.134086 1.285811 -1.831771 11 1 0 1.085548 2.377681 0.333417 12 1 0 1.044536 -2.442276 0.113931 13 6 0 2.399200 0.770057 -0.471931 14 1 0 2.409111 1.245187 -1.443139 15 1 0 3.331846 1.034905 0.015311 16 6 0 2.333119 -0.785682 -0.600035 17 1 0 2.242177 -1.095101 -1.632580 18 1 0 3.266995 -1.196718 -0.232578 19 6 0 -1.506075 -1.104902 -0.200560 20 6 0 -1.417134 1.189100 -0.245454 21 8 0 -2.049835 0.071781 0.304230 22 8 0 -1.757557 2.303388 0.004936 23 8 0 -1.941384 -2.181706 0.065675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362248 0.8938235 0.6715032 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6482760855 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.608813114 A.U. after 14 cycles Convg = 0.3463D-08 -V/T = 2.0018 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 0.000084954 -0.000524437 -0.000034332 2 6 0.002864903 -0.004842862 0.003069981 3 6 0.000933501 0.003196005 -0.006222793 4 6 -0.005544325 -0.002773580 0.003868568 5 1 0.000533067 -0.000300651 0.000559236 6 1 0.000160074 0.000141164 0.000483352 7 6 -0.002758667 0.004441843 0.006036453 8 1 -0.000808709 -0.003937815 -0.008338771 9 6 0.002104294 0.009212955 -0.007409203 10 1 -0.001942570 -0.004014539 0.004752997 11 1 0.002158365 0.000096219 0.000648010 12 1 0.001189908 0.001788711 0.001548705 13 6 0.000775849 -0.000108835 -0.000030213 14 1 -0.000444970 -0.000434170 -0.000223864 15 1 0.000096516 0.000238445 -0.000190709 16 6 0.001835500 0.000604917 0.001583732 17 1 -0.000178494 0.000490527 -0.000369217 18 1 0.000062132 -0.000510183 -0.000220492 19 6 -0.002286202 -0.000069350 -0.001914725 20 6 0.000393039 -0.002328725 0.000620125 21 8 0.001396278 -0.000577765 0.002898684 22 8 -0.001027835 -0.000088163 -0.001369316 23 8 0.000403394 0.000300289 0.000253792 ------------------------------------------------------------------- Cartesian Forces: Max 0.009212955 RMS 0.002773381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006304527 RMS 0.001008240 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 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 --- -0.04353 -0.00085 0.00363 0.00555 0.00832 Eigenvalues --- 0.01057 0.01164 0.01432 0.01610 0.01837 Eigenvalues --- 0.02022 0.02112 0.02430 0.02590 0.02976 Eigenvalues --- 0.03503 0.03623 0.03747 0.04016 0.04258 Eigenvalues --- 0.04657 0.04775 0.05863 0.06462 0.06727 Eigenvalues --- 0.07136 0.07273 0.07754 0.08283 0.08534 Eigenvalues --- 0.08915 0.11918 0.11960 0.12242 0.12328 Eigenvalues --- 0.15330 0.16350 0.19379 0.20013 0.21989 Eigenvalues --- 0.23704 0.24073 0.24116 0.24621 0.25819 Eigenvalues --- 0.26435 0.28405 0.28790 0.29377 0.29707 Eigenvalues --- 0.30530 0.30674 0.30858 0.33479 0.35262 Eigenvalues --- 0.35283 0.37415 0.40683 0.42238 0.45247 Eigenvalues --- 0.56215 0.85623 0.87013 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.42870 -0.42698 -0.26413 -0.24170 -0.20932 R10 D66 D60 D81 D8 1 -0.20035 0.14773 -0.14310 -0.13410 0.13213 RFO step: Lambda0=1.076329420D-06 Lambda=-2.57196106D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.04300207 RMS(Int)= 0.00131183 Iteration 2 RMS(Cart)= 0.00139669 RMS(Int)= 0.00042720 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00042720 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58912 0.00075 0.00000 0.00767 0.00786 2.59699 R2 2.64376 0.00076 0.00000 -0.00781 -0.00719 2.63658 R3 2.02569 0.00028 0.00000 0.00015 0.00015 2.02584 R4 4.10060 0.00179 0.00000 0.07934 0.07929 4.17990 R5 4.39440 0.00404 0.00000 0.18167 0.18125 4.57565 R6 2.03538 -0.00269 0.00000 0.00239 0.00301 2.03839 R7 2.86790 0.00124 0.00000 0.00167 0.00134 2.86924 R8 2.57102 0.00630 0.00000 0.01187 0.01227 2.58329 R9 4.31748 -0.00009 0.00000 -0.08279 -0.08286 4.23462 R10 4.73128 -0.00096 0.00000 -0.04475 -0.04479 4.68649 R11 2.02958 -0.00002 0.00000 -0.00087 -0.00056 2.02902 R12 2.86316 0.00075 0.00000 0.00141 0.00138 2.86454 R13 2.02597 0.00033 0.00000 -0.00044 -0.00044 2.02553 R14 1.99348 0.00588 0.00000 -0.00482 -0.00412 1.98936 R15 2.57700 0.00183 0.00000 0.00910 0.00903 2.58603 R16 4.78397 0.00151 0.00000 0.14608 0.14575 4.92972 R17 2.80555 0.00029 0.00000 -0.00283 -0.00260 2.80295 R18 2.02751 -0.00530 0.00000 0.00642 0.00664 2.03415 R19 4.98409 0.00001 0.00000 -0.03612 -0.03608 4.94801 R20 2.79227 -0.00005 0.00000 0.00060 0.00041 2.79268 R21 2.04326 0.00003 0.00000 0.00058 0.00058 2.04384 R22 2.05048 0.00007 0.00000 0.00001 0.00001 2.05049 R23 2.95251 0.00045 0.00000 -0.00427 -0.00475 2.94776 R24 2.04419 0.00021 0.00000 -0.00011 -0.00011 2.04408 R25 2.04937 0.00016 0.00000 0.00052 0.00052 2.04989 R26 2.62874 -0.00044 0.00000 0.00477 0.00484 2.63358 R27 2.25177 -0.00035 0.00000 0.00015 0.00015 2.25192 R28 2.63944 0.00076 0.00000 -0.00237 -0.00254 2.63691 R29 2.25204 -0.00003 0.00000 0.00031 0.00031 2.25235 A1 2.07275 0.00037 0.00000 0.00281 0.00238 2.07513 A2 2.09278 -0.00013 0.00000 -0.00358 -0.00343 2.08935 A3 2.08389 -0.00017 0.00000 0.00490 0.00502 2.08891 A4 1.73028 -0.00067 0.00000 -0.02443 -0.02444 1.70584 A5 2.19327 0.00030 0.00000 -0.04707 -0.04730 2.14597 A6 2.08230 -0.00049 0.00000 -0.00714 -0.00612 2.07617 A7 2.09910 0.00020 0.00000 0.01209 0.01163 2.11072 A8 1.64667 0.00005 0.00000 -0.01922 -0.01893 1.62774 A9 1.38744 -0.00001 0.00000 0.03601 0.03661 1.42405 A10 1.45993 -0.00013 0.00000 0.00789 0.00762 1.46755 A11 2.03075 0.00026 0.00000 -0.00386 -0.00435 2.02640 A12 1.71126 -0.00041 0.00000 0.01605 0.01602 1.72729 A13 2.15397 -0.00154 0.00000 0.02240 0.02223 2.17620 A14 2.08556 0.00113 0.00000 -0.01145 -0.01188 2.07368 A15 2.09180 -0.00055 0.00000 -0.00776 -0.00846 2.08334 A16 1.61363 0.00062 0.00000 0.02213 0.02214 1.63577 A17 1.45218 0.00032 0.00000 0.02974 0.02983 1.48201 A18 1.39617 0.00124 0.00000 0.00713 0.00718 1.40335 A19 2.05315 -0.00069 0.00000 -0.00172 -0.00267 2.05048 A20 2.07590 -0.00073 0.00000 -0.00533 -0.00555 2.07036 A21 2.07891 0.00045 0.00000 0.00620 0.00619 2.08510 A22 2.09550 0.00044 0.00000 0.00452 0.00451 2.10001 A23 1.88130 0.00079 0.00000 -0.01882 -0.01952 1.86178 A24 1.69825 -0.00058 0.00000 0.00636 0.00700 1.70525 A25 2.23145 -0.00051 0.00000 -0.01270 -0.01222 2.21923 A26 1.21364 0.00053 0.00000 0.05093 0.05186 1.26550 A27 2.10669 -0.00023 0.00000 -0.00351 -0.00504 2.10166 A28 2.31747 -0.00002 0.00000 -0.03528 -0.03607 2.28141 A29 1.88288 0.00056 0.00000 -0.00377 -0.00430 1.87858 A30 1.54154 -0.00024 0.00000 0.02974 0.03027 1.57181 A31 1.87414 -0.00052 0.00000 0.01390 0.01331 1.88744 A32 1.61802 0.00014 0.00000 -0.01705 -0.01651 1.60151 A33 2.22412 -0.00011 0.00000 -0.00121 -0.00073 2.22339 A34 2.28651 -0.00047 0.00000 0.01316 0.01206 2.29856 A35 1.89919 -0.00135 0.00000 0.00028 -0.00034 1.89885 A36 1.33506 0.00033 0.00000 0.02429 0.02419 1.35924 A37 2.09886 0.00140 0.00000 -0.00479 -0.00475 2.09411 A38 1.42553 0.00098 0.00000 -0.02981 -0.02914 1.39639 A39 1.93709 -0.00014 0.00000 0.00242 0.00270 1.93978 A40 1.86220 0.00005 0.00000 -0.00357 -0.00330 1.85889 A41 1.96012 0.00025 0.00000 -0.00182 -0.00275 1.95736 A42 1.86315 0.00010 0.00000 0.00231 0.00217 1.86532 A43 1.94367 -0.00013 0.00000 -0.00713 -0.00701 1.93666 A44 1.89253 -0.00013 0.00000 0.00841 0.00887 1.90140 A45 1.96131 0.00056 0.00000 -0.00146 -0.00255 1.95875 A46 1.93396 0.00006 0.00000 -0.00997 -0.00965 1.92431 A47 1.86554 -0.00029 0.00000 0.01000 0.01026 1.87581 A48 1.94619 -0.00076 0.00000 -0.00419 -0.00415 1.94204 A49 1.88935 0.00037 0.00000 0.00810 0.00860 1.89796 A50 1.86231 0.00008 0.00000 -0.00128 -0.00141 1.86091 A51 1.85505 0.00002 0.00000 0.00093 0.00036 1.85540 A52 2.28628 -0.00002 0.00000 0.00268 0.00297 2.28925 A53 2.14186 0.00000 0.00000 -0.00361 -0.00333 2.13853 A54 1.84859 0.00098 0.00000 -0.00189 -0.00316 1.84542 A55 2.29799 -0.00055 0.00000 -0.00080 -0.00025 2.29774 A56 2.13635 -0.00043 0.00000 0.00311 0.00366 2.14001 A57 1.93562 -0.00029 0.00000 -0.00222 -0.00348 1.93214 D1 -1.14970 0.00033 0.00000 0.01616 0.01604 -1.13366 D2 -1.23012 -0.00021 0.00000 -0.00351 -0.00246 -1.23258 D3 -2.94691 0.00000 0.00000 -0.01659 -0.01670 -2.96361 D4 0.60491 0.00002 0.00000 -0.01864 -0.01882 0.58609 D5 1.71408 0.00061 0.00000 0.03354 0.03329 1.74737 D6 1.63366 0.00006 0.00000 0.01387 0.01479 1.64845 D7 -0.08313 0.00028 0.00000 0.00079 0.00054 -0.08259 D8 -2.81450 0.00030 0.00000 -0.00126 -0.00157 -2.81607 D9 -0.02281 -0.00015 0.00000 -0.01210 -0.01204 -0.03485 D10 2.84647 0.00054 0.00000 0.01043 0.01040 2.85688 D11 -2.88803 -0.00043 0.00000 -0.02802 -0.02791 -2.91594 D12 -0.01875 0.00026 0.00000 -0.00549 -0.00547 -0.02422 D13 1.04962 0.00104 0.00000 0.04168 0.04195 1.09157 D14 -0.89612 0.00045 0.00000 0.04821 0.04901 -0.84711 D15 -1.07301 0.00094 0.00000 0.03836 0.03826 -1.03475 D16 -3.01875 0.00036 0.00000 0.04489 0.04532 -2.97343 D17 -0.52109 -0.00039 0.00000 0.07247 0.07246 -0.44863 D18 -2.71133 0.00015 0.00000 0.08686 0.08718 -2.62415 D19 1.54915 0.00020 0.00000 0.08788 0.08811 1.63726 D20 1.28053 -0.00110 0.00000 0.03444 0.03421 1.31474 D21 -0.90972 -0.00056 0.00000 0.04883 0.04894 -0.86078 D22 -2.93242 -0.00052 0.00000 0.04986 0.04986 -2.88256 D23 1.71118 -0.00005 0.00000 0.02494 0.02419 1.73537 D24 -0.47906 0.00049 0.00000 0.03934 0.03891 -0.44015 D25 -2.50177 0.00054 0.00000 0.04036 0.03984 -2.46193 D26 3.01908 -0.00020 0.00000 0.07136 0.07094 3.09002 D27 0.82884 0.00034 0.00000 0.08576 0.08566 0.91450 D28 -1.19387 0.00039 0.00000 0.08678 0.08659 -1.10728 D29 1.09372 0.00082 0.00000 0.02316 0.02310 1.11682 D30 -1.77292 0.00013 0.00000 0.00017 0.00021 -1.77270 D31 1.10140 0.00071 0.00000 0.00835 0.00799 1.10939 D32 -1.76524 0.00002 0.00000 -0.01464 -0.01490 -1.78013 D33 2.88404 0.00095 0.00000 0.05693 0.05670 2.94074 D34 0.01741 0.00026 0.00000 0.03394 0.03381 0.05122 D35 -0.60847 0.00045 0.00000 -0.01070 -0.01046 -0.61893 D36 2.80808 -0.00024 0.00000 -0.03369 -0.03335 2.77473 D37 -0.90357 0.00021 0.00000 0.03686 0.03745 -0.86612 D38 1.02813 -0.00126 0.00000 0.03349 0.03336 1.06149 D39 1.20151 -0.00029 0.00000 0.03529 0.03577 1.23728 D40 3.13321 -0.00175 0.00000 0.03192 0.03167 -3.11830 D41 2.80849 -0.00058 0.00000 0.05737 0.05713 2.86562 D42 -1.45127 -0.00050 0.00000 0.05934 0.05921 -1.39206 D43 0.62005 -0.00048 0.00000 0.06631 0.06639 0.68644 D44 1.05044 -0.00039 0.00000 0.02679 0.02686 1.07729 D45 3.07386 -0.00031 0.00000 0.02875 0.02894 3.10280 D46 -1.13800 -0.00030 0.00000 0.03573 0.03612 -1.10189 D47 0.66313 0.00060 0.00000 0.02848 0.02865 0.69177 D48 2.68655 0.00068 0.00000 0.03045 0.03073 2.71728 D49 -1.52531 0.00069 0.00000 0.03743 0.03791 -1.48741 D50 -0.67762 -0.00070 0.00000 -0.01093 -0.01095 -0.68857 D51 1.34580 -0.00062 0.00000 -0.00896 -0.00886 1.33693 D52 -2.86606 -0.00061 0.00000 -0.00199 -0.00169 -2.86775 D53 -0.07908 -0.00018 0.00000 -0.04864 -0.04889 -0.12798 D54 1.70530 0.00027 0.00000 -0.01738 -0.01780 1.68750 D55 -0.14492 0.00031 0.00000 -0.07079 -0.07147 -0.21639 D56 -1.80946 0.00037 0.00000 -0.03514 -0.03549 -1.84496 D57 -1.77936 -0.00081 0.00000 -0.10896 -0.10869 -1.88805 D58 0.00502 -0.00037 0.00000 -0.07770 -0.07760 -0.07257 D59 -1.84520 -0.00032 0.00000 -0.13111 -0.13127 -1.97647 D60 2.77345 -0.00026 0.00000 -0.09546 -0.09529 2.67816 D61 -0.09240 -0.00049 0.00000 -0.07045 -0.06968 -0.16208 D62 1.69199 -0.00004 0.00000 -0.03920 -0.03859 1.65340 D63 -0.15824 0.00001 0.00000 -0.09260 -0.09226 -0.25049 D64 -1.82278 0.00006 0.00000 -0.05696 -0.05628 -1.87905 D65 1.73798 -0.00028 0.00000 -0.05079 -0.05070 1.68728 D66 -2.76082 0.00017 0.00000 -0.01953 -0.01961 -2.78043 D67 1.67215 0.00022 0.00000 -0.07294 -0.07328 1.59887 D68 0.00760 0.00027 0.00000 -0.03729 -0.03730 -0.02970 D69 1.89200 -0.00001 0.00000 -0.03545 -0.03584 1.85616 D70 -1.24987 0.00070 0.00000 -0.03835 -0.03865 -1.28852 D71 -2.85031 -0.00020 0.00000 0.03898 0.03885 -2.81146 D72 0.29101 0.00050 0.00000 0.03607 0.03604 0.32705 D73 -0.05245 -0.00079 0.00000 -0.01659 -0.01634 -0.06878 D74 3.08887 -0.00008 0.00000 -0.01949 -0.01915 3.06972 D75 2.30013 -0.00075 0.00000 -0.04334 -0.04381 2.25632 D76 -0.84174 -0.00005 0.00000 -0.04624 -0.04662 -0.88836 D77 -1.86955 0.00105 0.00000 0.06908 0.06944 -1.80011 D78 1.24718 0.00106 0.00000 0.08897 0.08923 1.33641 D79 0.03970 0.00032 0.00000 0.07755 0.07741 0.11711 D80 -3.12676 0.00033 0.00000 0.09744 0.09720 -3.02956 D81 2.83953 0.00009 0.00000 0.06208 0.06217 2.90170 D82 -0.32693 0.00010 0.00000 0.08197 0.08196 -0.24497 D83 -2.23964 0.00063 0.00000 0.07320 0.07371 -2.16593 D84 0.87709 0.00064 0.00000 0.09309 0.09350 0.97059 D85 -0.06585 0.00001 0.00000 -0.08898 -0.08897 -0.15482 D86 2.11771 -0.00008 0.00000 -0.10662 -0.10684 2.01088 D87 -2.12203 -0.00020 0.00000 -0.10562 -0.10568 -2.22771 D88 -2.25068 0.00010 0.00000 -0.08524 -0.08503 -2.33571 D89 -0.06712 0.00001 0.00000 -0.10288 -0.10290 -0.17002 D90 1.97632 -0.00011 0.00000 -0.10188 -0.10175 1.87458 D91 1.98754 0.00013 0.00000 -0.08909 -0.08902 1.89852 D92 -2.11208 0.00004 0.00000 -0.10673 -0.10689 -2.21897 D93 -0.06864 -0.00008 0.00000 -0.10573 -0.10573 -0.17437 D94 0.07956 0.00098 0.00000 0.06792 0.06759 0.14715 D95 -3.06179 0.00034 0.00000 0.07053 0.07010 -2.99169 D96 -0.07485 -0.00086 0.00000 -0.08937 -0.08895 -0.16380 D97 3.08874 -0.00086 0.00000 -0.10691 -0.10645 2.98229 Item Value Threshold Converged? Maximum Force 0.006305 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.217756 0.001800 NO RMS Displacement 0.043094 0.001200 NO Predicted change in Energy=-1.583910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985161 -0.817855 1.487349 2 6 0 1.404745 -1.450041 0.341532 3 6 0 1.328488 1.262853 0.393971 4 6 0 0.926318 0.576002 1.505383 5 1 0 0.488079 -1.380170 2.252824 6 1 0 0.364985 1.070162 2.273238 7 6 0 -0.268360 -0.834622 -0.967860 8 1 0 0.077537 -1.526200 -1.682217 9 6 0 -0.221689 0.530637 -1.049043 10 1 0 0.229988 1.124244 -1.825128 11 1 0 1.113366 2.312753 0.328478 12 1 0 1.294558 -2.520362 0.265371 13 6 0 2.486488 0.733392 -0.428528 14 1 0 2.519361 1.201930 -1.402769 15 1 0 3.392932 1.024807 0.091877 16 6 0 2.454068 -0.820811 -0.557544 17 1 0 2.299871 -1.126255 -1.583682 18 1 0 3.418946 -1.215677 -0.257899 19 6 0 -1.379245 -1.192629 -0.052539 20 6 0 -1.315470 1.093989 -0.230366 21 8 0 -1.884253 0.009715 0.438925 22 8 0 -1.707425 2.211167 -0.092910 23 8 0 -1.826338 -2.251599 0.261717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374266 0.000000 3 C 2.375436 2.714472 0.000000 4 C 1.395215 2.385014 1.367019 0.000000 5 H 1.072027 2.120895 3.338742 2.139470 0.000000 6 H 2.137019 3.341259 2.120640 1.071863 2.453507 7 C 2.756745 2.211906 2.967138 3.087725 3.353003 8 H 3.372193 2.421331 3.695166 3.911583 3.959093 9 C 3.115798 2.915831 2.240865 2.800904 3.880370 10 H 3.913379 3.563904 2.479982 3.446410 4.792535 11 H 3.340677 3.774081 1.073711 2.106275 4.210911 12 H 2.118369 1.078670 3.785552 3.355697 2.429077 13 C 2.886336 2.555492 1.515849 2.489761 3.956063 14 H 3.845268 3.364209 2.156424 3.374451 4.914948 15 H 3.337679 3.184350 2.099966 2.878125 4.346467 16 C 2.517793 1.518336 2.552248 2.922460 3.475078 17 H 3.354818 2.147682 3.250005 3.785056 4.250394 18 H 3.021169 2.114533 3.307274 3.540123 3.862741 19 C 2.846423 2.823501 3.682470 3.297089 2.972670 20 C 3.449434 3.768120 2.721915 2.882143 3.942142 21 O 3.165059 3.599706 3.448779 3.058974 3.293929 22 O 4.349967 4.824810 3.217626 3.487822 4.818756 23 O 3.385605 3.329980 4.724594 4.137529 3.174968 6 7 8 9 10 6 H 0.000000 7 C 3.812354 0.000000 8 H 4.740184 1.052725 0.000000 9 C 3.416551 1.368467 2.172792 0.000000 10 H 4.100945 2.195544 2.658668 1.076425 0.000000 11 H 2.426149 3.673639 4.455715 2.618372 2.613604 12 H 4.217523 2.608695 2.502518 3.651750 4.334356 13 C 3.451627 3.215390 3.532781 2.785744 2.682358 14 H 4.262831 3.479666 3.671960 2.844136 2.329302 15 H 3.732138 4.240940 4.543885 3.822484 3.699866 16 C 3.994167 2.753210 2.722199 3.037706 3.215049 17 H 4.841886 2.657084 2.260185 3.064212 3.067158 18 H 4.578033 3.774317 3.645562 4.114577 4.254514 19 C 3.683992 1.483256 2.211184 2.302738 3.331607 20 C 3.015382 2.315141 3.303593 1.477820 2.220950 21 O 3.090036 2.302838 3.272140 2.291185 3.292131 22 O 3.345958 3.480414 4.436203 2.438398 2.817011 23 O 4.458947 2.438643 2.815994 3.468980 4.469867 11 12 13 14 15 11 H 0.000000 12 H 4.836922 0.000000 13 C 2.225511 3.533993 0.000000 14 H 2.491579 4.258907 1.081552 0.000000 15 H 2.628917 4.123287 1.085074 1.740249 0.000000 16 C 3.521611 2.215880 1.559886 2.193206 2.170142 17 H 4.109857 2.524517 2.197156 2.345495 2.937575 18 H 4.255508 2.547359 2.167363 2.822198 2.267771 19 C 4.318100 3.002193 4.335299 4.770342 5.264176 20 C 2.774335 4.485703 3.824157 4.011497 4.719923 21 O 3.781785 4.066479 4.514373 4.919861 5.385121 22 O 2.853901 5.614947 4.459301 4.538723 5.239774 23 O 5.429514 3.132449 5.290282 5.795039 6.164776 16 17 18 19 20 16 C 0.000000 17 H 1.081681 0.000000 18 H 1.084755 1.737247 0.000000 19 C 3.884272 3.985562 4.802639 0.000000 20 C 4.240628 4.453273 5.267827 2.294409 0.000000 21 O 4.528108 4.784169 5.487356 1.393629 1.395391 22 O 5.169797 5.423948 6.168481 3.419819 1.191893 23 O 4.586962 4.658058 5.371791 1.191665 3.419955 21 22 23 21 O 0.000000 22 O 2.271675 0.000000 23 O 2.268986 4.478413 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 0.869695 -0.832570 1.378726 2 6 0 1.305671 -1.382202 0.197017 3 6 0 1.203856 1.320182 0.431786 4 6 0 0.797805 0.556321 1.490266 5 1 0 0.370783 -1.449610 2.099552 6 1 0 0.224859 0.992585 2.284179 7 6 0 -0.360886 -0.694067 -1.084226 8 1 0 -0.002028 -1.332760 -1.840217 9 6 0 -0.326091 0.673907 -1.072564 10 1 0 0.127228 1.322494 -1.802309 11 1 0 0.979651 2.370218 0.435229 12 1 0 1.206091 -2.445832 0.047671 13 6 0 2.374248 0.857524 -0.413155 14 1 0 2.411786 1.391128 -1.353161 15 1 0 3.273114 1.120868 0.134636 16 6 0 2.357392 -0.684621 -0.647145 17 1 0 2.215510 -0.921297 -1.693035 18 1 0 3.323070 -1.090531 -0.365369 19 6 0 -1.476821 -1.122685 -0.206146 20 6 0 -1.432548 1.171188 -0.228516 21 8 0 -1.997441 0.039290 0.360398 22 8 0 -1.836068 2.273103 -0.019793 23 8 0 -1.916989 -2.204285 0.031465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360709 0.8942304 0.6733071 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8632166505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609404548 A.U. after 14 cycles Convg = 0.6328D-08 -V/T = 2.0019 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 0.000838352 -0.001716165 -0.001685203 2 6 -0.001114074 -0.003445840 0.001888096 3 6 0.000790046 0.002992696 -0.001509590 4 6 -0.002410759 -0.001924526 0.001337904 5 1 0.000188109 -0.000041339 0.000291722 6 1 0.000030328 0.000081398 0.000213017 7 6 -0.003358890 0.006706559 0.007995959 8 1 0.003696929 -0.006677801 -0.006744190 9 6 0.004332740 0.010584026 -0.006779123 10 1 -0.004421097 -0.005937310 0.005113186 11 1 0.001064847 0.000295459 -0.000963811 12 1 -0.000108302 0.003242204 0.000215543 13 6 0.000517601 -0.000857822 -0.000434741 14 1 -0.000524740 -0.000059071 0.000084225 15 1 0.000309760 -0.000372311 -0.000221119 16 6 0.000895950 0.000619525 0.000271248 17 1 0.000620271 0.000226691 -0.000332430 18 1 -0.000117520 -0.000028369 0.000513530 19 6 -0.001663997 -0.000733180 -0.000854506 20 6 -0.000103938 -0.002361153 -0.000112768 21 8 -0.000746269 -0.000955003 0.000566645 22 8 0.000567670 -0.000064641 0.000525673 23 8 0.000716981 0.000425972 0.000620735 ------------------------------------------------------------------- Cartesian Forces: Max 0.010584026 RMS 0.002843291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008568790 RMS 0.001071896 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 18 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 --- -0.04382 -0.00107 0.00191 0.00736 0.00888 Eigenvalues --- 0.01051 0.01240 0.01452 0.01576 0.01825 Eigenvalues --- 0.02040 0.02056 0.02420 0.02579 0.02984 Eigenvalues --- 0.03495 0.03650 0.03770 0.04015 0.04260 Eigenvalues --- 0.04665 0.04785 0.05914 0.06674 0.06831 Eigenvalues --- 0.07267 0.07335 0.07768 0.08435 0.08576 Eigenvalues --- 0.08925 0.11936 0.12065 0.12312 0.12401 Eigenvalues --- 0.15348 0.16338 0.19498 0.20041 0.22031 Eigenvalues --- 0.23718 0.24055 0.24155 0.24628 0.26129 Eigenvalues --- 0.26515 0.28652 0.29354 0.29705 0.30223 Eigenvalues --- 0.30524 0.30624 0.30858 0.33489 0.35264 Eigenvalues --- 0.35283 0.37372 0.40939 0.42319 0.45413 Eigenvalues --- 0.56210 0.85615 0.87026 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R5 1 -0.43217 -0.42225 -0.25680 -0.24934 -0.20359 R10 D66 D60 D81 D8 1 -0.20165 0.14656 -0.14470 -0.13372 0.13365 RFO step: Lambda0=6.127791766D-06 Lambda=-2.06822243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.06885890 RMS(Int)= 0.00264088 Iteration 2 RMS(Cart)= 0.00335924 RMS(Int)= 0.00104357 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00104357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59699 -0.00145 0.00000 0.00138 0.00183 2.59882 R2 2.63658 0.00080 0.00000 0.00297 0.00357 2.64014 R3 2.02584 0.00014 0.00000 0.00032 0.00032 2.02616 R4 4.17990 0.00007 0.00000 0.09985 0.09782 4.27772 R5 4.57565 0.00197 0.00000 0.13510 0.13633 4.71198 R6 2.03839 -0.00320 0.00000 -0.01008 -0.00885 2.02954 R7 2.86924 0.00098 0.00000 -0.00387 -0.00356 2.86568 R8 2.58329 0.00282 0.00000 0.01279 0.01292 2.59621 R9 4.23462 -0.00003 0.00000 -0.06970 -0.07200 4.16262 R10 4.68649 -0.00110 0.00000 -0.05416 -0.05403 4.63246 R11 2.02902 0.00061 0.00000 0.00186 0.00381 2.03283 R12 2.86454 0.00098 0.00000 0.00399 0.00428 2.86882 R13 2.02553 0.00017 0.00000 0.00110 0.00110 2.02662 R14 1.98936 0.00857 0.00000 0.02615 0.02652 2.01588 R15 2.58603 0.00154 0.00000 0.00125 0.00010 2.58612 R16 4.92972 -0.00038 0.00000 0.08931 0.08934 5.01906 R17 2.80295 0.00057 0.00000 -0.00519 -0.00522 2.79773 R18 2.03415 -0.00729 0.00000 -0.02830 -0.02749 2.00666 R19 4.94801 -0.00027 0.00000 -0.08057 -0.08071 4.86730 R20 2.79268 -0.00010 0.00000 0.00621 0.00640 2.79908 R21 2.04384 -0.00012 0.00000 0.00039 0.00039 2.04423 R22 2.05049 0.00005 0.00000 -0.00057 -0.00057 2.04993 R23 2.94776 -0.00020 0.00000 0.00414 0.00496 2.95272 R24 2.04408 0.00016 0.00000 0.00040 0.00040 2.04448 R25 2.04989 0.00005 0.00000 0.00071 0.00071 2.05060 R26 2.63358 -0.00064 0.00000 0.00353 0.00324 2.63682 R27 2.25192 -0.00048 0.00000 0.00017 0.00017 2.25209 R28 2.63691 0.00097 0.00000 -0.00533 -0.00547 2.63144 R29 2.25235 -0.00019 0.00000 -0.00095 -0.00095 2.25140 A1 2.07513 0.00062 0.00000 0.00415 0.00385 2.07898 A2 2.08935 -0.00016 0.00000 0.00354 0.00354 2.09288 A3 2.08891 -0.00038 0.00000 -0.00240 -0.00250 2.08641 A4 1.70584 -0.00067 0.00000 -0.00492 -0.00466 1.70118 A5 2.14597 0.00113 0.00000 -0.00308 -0.00518 2.14079 A6 2.07617 -0.00035 0.00000 0.00305 0.00277 2.07894 A7 2.11072 -0.00004 0.00000 -0.00727 -0.00793 2.10280 A8 1.62774 0.00027 0.00000 -0.01151 -0.01292 1.61482 A9 1.42405 -0.00047 0.00000 0.03683 0.03746 1.46152 A10 1.46755 -0.00030 0.00000 -0.04217 -0.04171 1.42584 A11 2.02640 0.00027 0.00000 0.00985 0.01087 2.03727 A12 1.72729 -0.00030 0.00000 -0.00230 -0.00186 1.72543 A13 2.17620 -0.00191 0.00000 -0.00275 -0.00428 2.17192 A14 2.07368 0.00154 0.00000 0.01311 0.01221 2.08589 A15 2.08334 -0.00086 0.00000 0.00775 0.00724 2.09057 A16 1.63577 0.00041 0.00000 0.01228 0.01064 1.64641 A17 1.48201 0.00018 0.00000 -0.04610 -0.04485 1.43715 A18 1.40335 0.00131 0.00000 0.04150 0.04116 1.44451 A19 2.05048 -0.00062 0.00000 -0.02099 -0.01926 2.03121 A20 2.07036 -0.00027 0.00000 0.00116 0.00063 2.07099 A21 2.08510 0.00019 0.00000 -0.00075 -0.00072 2.08438 A22 2.10001 0.00013 0.00000 -0.00017 0.00018 2.10019 A23 1.86178 0.00115 0.00000 0.00561 0.00305 1.86484 A24 1.70525 -0.00049 0.00000 -0.06209 -0.06170 1.64355 A25 2.21923 -0.00039 0.00000 -0.00135 -0.00087 2.21836 A26 1.26550 -0.00031 0.00000 0.05386 0.05466 1.32016 A27 2.10166 -0.00022 0.00000 0.00549 0.00417 2.10582 A28 2.28141 0.00042 0.00000 -0.00161 -0.00625 2.27515 A29 1.87858 0.00070 0.00000 0.00912 0.00967 1.88825 A30 1.57181 -0.00043 0.00000 -0.08726 -0.08634 1.48547 A31 1.88744 -0.00100 0.00000 0.00870 0.00636 1.89381 A32 1.60151 0.00025 0.00000 0.03459 0.03485 1.63636 A33 2.22339 -0.00018 0.00000 -0.01689 -0.01564 2.20775 A34 2.29856 -0.00075 0.00000 0.02607 0.02133 2.31990 A35 1.89885 -0.00139 0.00000 -0.01128 -0.01148 1.88737 A36 1.35924 0.00063 0.00000 -0.02899 -0.02800 1.33124 A37 2.09411 0.00149 0.00000 0.00872 0.00645 2.10056 A38 1.39639 0.00102 0.00000 0.06728 0.06844 1.46483 A39 1.93978 -0.00015 0.00000 -0.01274 -0.01208 1.92770 A40 1.85889 0.00002 0.00000 0.00655 0.00689 1.86579 A41 1.95736 0.00039 0.00000 0.00774 0.00611 1.96347 A42 1.86532 0.00015 0.00000 0.00035 0.00009 1.86540 A43 1.93666 -0.00009 0.00000 0.00152 0.00152 1.93818 A44 1.90140 -0.00033 0.00000 -0.00343 -0.00245 1.89896 A45 1.95875 0.00027 0.00000 0.00638 0.00493 1.96369 A46 1.92431 0.00020 0.00000 0.00525 0.00564 1.92995 A47 1.87581 -0.00017 0.00000 -0.01066 -0.01016 1.86564 A48 1.94204 -0.00041 0.00000 -0.00489 -0.00479 1.93725 A49 1.89796 0.00007 0.00000 0.00233 0.00312 1.90107 A50 1.86091 0.00005 0.00000 0.00106 0.00082 1.86173 A51 1.85540 -0.00008 0.00000 -0.00288 -0.00318 1.85222 A52 2.28925 0.00013 0.00000 0.00417 0.00428 2.29353 A53 2.13853 -0.00005 0.00000 -0.00125 -0.00116 2.13736 A54 1.84542 0.00106 0.00000 0.00698 0.00702 1.85245 A55 2.29774 -0.00057 0.00000 -0.00907 -0.00909 2.28865 A56 2.14001 -0.00049 0.00000 0.00206 0.00201 2.14202 A57 1.93214 -0.00028 0.00000 -0.00193 -0.00186 1.93028 D1 -1.13366 0.00016 0.00000 0.01601 0.01769 -1.11596 D2 -1.23258 -0.00038 0.00000 0.06610 0.06653 -1.16605 D3 -2.96361 -0.00023 0.00000 0.01560 0.01653 -2.94709 D4 0.58609 0.00004 0.00000 -0.00240 -0.00221 0.58388 D5 1.74737 0.00040 0.00000 0.03832 0.03927 1.78664 D6 1.64845 -0.00014 0.00000 0.08840 0.08811 1.73655 D7 -0.08259 0.00001 0.00000 0.03791 0.03811 -0.04448 D8 -2.81607 0.00029 0.00000 0.01991 0.01937 -2.79670 D9 -0.03485 0.00014 0.00000 0.03343 0.03309 -0.00175 D10 2.85688 0.00036 0.00000 0.03446 0.03352 2.89040 D11 -2.91594 -0.00014 0.00000 0.01022 0.01068 -2.90525 D12 -0.02422 0.00009 0.00000 0.01126 0.01111 -0.01310 D13 1.09157 0.00066 0.00000 -0.10107 -0.10044 0.99113 D14 -0.84711 -0.00021 0.00000 -0.08918 -0.08915 -0.93626 D15 -1.03475 0.00075 0.00000 -0.09066 -0.08928 -1.12403 D16 -2.97343 -0.00012 0.00000 -0.07877 -0.07800 -3.05142 D17 -0.44863 -0.00041 0.00000 -0.06793 -0.06805 -0.51668 D18 -2.62415 -0.00022 0.00000 -0.07014 -0.06969 -2.69384 D19 1.63726 -0.00028 0.00000 -0.06818 -0.06790 1.56936 D20 1.31474 -0.00105 0.00000 -0.08216 -0.08274 1.23200 D21 -0.86078 -0.00085 0.00000 -0.08438 -0.08438 -0.94516 D22 -2.88256 -0.00092 0.00000 -0.08241 -0.08259 -2.96515 D23 1.73537 0.00073 0.00000 -0.10161 -0.10263 1.63274 D24 -0.44015 0.00093 0.00000 -0.10383 -0.10426 -0.54442 D25 -2.46193 0.00086 0.00000 -0.10186 -0.10247 -2.56440 D26 3.09002 -0.00001 0.00000 -0.08407 -0.08468 3.00534 D27 0.91450 0.00019 0.00000 -0.08629 -0.08632 0.82818 D28 -1.10728 0.00012 0.00000 -0.08432 -0.08453 -1.19181 D29 1.11682 0.00040 0.00000 0.02224 0.02068 1.13750 D30 -1.77270 0.00016 0.00000 0.02128 0.02037 -1.75233 D31 1.10939 0.00015 0.00000 0.06929 0.06809 1.17749 D32 -1.78013 -0.00008 0.00000 0.06833 0.06779 -1.71234 D33 2.94074 0.00029 0.00000 0.01257 0.01150 2.95224 D34 0.05122 0.00006 0.00000 0.01161 0.01119 0.06241 D35 -0.61893 0.00031 0.00000 0.00722 0.00739 -0.61153 D36 2.77473 0.00007 0.00000 0.00626 0.00709 2.78182 D37 -0.86612 0.00054 0.00000 -0.10036 -0.10020 -0.96632 D38 1.06149 -0.00100 0.00000 -0.09853 -0.09840 0.96309 D39 1.23728 -0.00031 0.00000 -0.09008 -0.09070 1.14658 D40 -3.11830 -0.00184 0.00000 -0.08824 -0.08890 3.07599 D41 2.86562 -0.00060 0.00000 -0.07996 -0.08035 2.78527 D42 -1.39206 -0.00048 0.00000 -0.08239 -0.08260 -1.47465 D43 0.68644 -0.00065 0.00000 -0.07806 -0.07769 0.60875 D44 1.07729 -0.00033 0.00000 -0.08601 -0.08598 0.99131 D45 3.10280 -0.00021 0.00000 -0.08844 -0.08823 3.01457 D46 -1.10189 -0.00038 0.00000 -0.08411 -0.08332 -1.18521 D47 0.69177 0.00104 0.00000 -0.10170 -0.10121 0.59057 D48 2.71728 0.00116 0.00000 -0.10413 -0.10345 2.61383 D49 -1.48741 0.00099 0.00000 -0.09980 -0.09854 -1.58595 D50 -0.68857 -0.00007 0.00000 -0.07729 -0.07712 -0.76569 D51 1.33693 0.00004 0.00000 -0.07972 -0.07936 1.25757 D52 -2.86775 -0.00013 0.00000 -0.07539 -0.07445 -2.94221 D53 -0.12798 -0.00027 0.00000 0.11006 0.10992 -0.01806 D54 1.68750 0.00028 0.00000 0.12411 0.12405 1.81155 D55 -0.21639 0.00024 0.00000 0.16594 0.16820 -0.04819 D56 -1.84496 0.00037 0.00000 0.07211 0.07272 -1.77224 D57 -1.88805 0.00012 0.00000 0.08070 0.08056 -1.80749 D58 -0.07257 0.00067 0.00000 0.09476 0.09469 0.02211 D59 -1.97647 0.00063 0.00000 0.13658 0.13884 -1.83762 D60 2.67816 0.00076 0.00000 0.04275 0.04336 2.72151 D61 -0.16208 -0.00040 0.00000 0.16398 0.16224 0.00016 D62 1.65340 0.00016 0.00000 0.17804 0.17637 1.82977 D63 -0.25049 0.00012 0.00000 0.21986 0.22052 -0.02997 D64 -1.87905 0.00024 0.00000 0.12603 0.12503 -1.75402 D65 1.68728 -0.00009 0.00000 0.04640 0.04588 1.73316 D66 -2.78043 0.00047 0.00000 0.06045 0.06000 -2.72042 D67 1.59887 0.00043 0.00000 0.10228 0.10416 1.70302 D68 -0.02970 0.00055 0.00000 0.00844 0.00867 -0.02102 D69 1.85616 0.00076 0.00000 -0.02310 -0.02496 1.83120 D70 -1.28852 0.00117 0.00000 -0.00768 -0.00909 -1.29761 D71 -2.81146 -0.00059 0.00000 -0.03684 -0.03734 -2.84880 D72 0.32705 -0.00018 0.00000 -0.02141 -0.02147 0.30558 D73 -0.06878 -0.00047 0.00000 -0.00740 -0.00693 -0.07572 D74 3.06972 -0.00006 0.00000 0.00802 0.00894 3.07866 D75 2.25632 0.00000 0.00000 -0.04457 -0.04575 2.21057 D76 -0.88836 0.00041 0.00000 -0.02915 -0.02988 -0.91824 D77 -1.80011 0.00075 0.00000 -0.02622 -0.02448 -1.82459 D78 1.33641 0.00056 0.00000 -0.03277 -0.03149 1.30492 D79 0.11711 -0.00045 0.00000 -0.00579 -0.00665 0.11046 D80 -3.02956 -0.00063 0.00000 -0.01234 -0.01366 -3.04322 D81 2.90170 -0.00074 0.00000 -0.05956 -0.05970 2.84200 D82 -0.24497 -0.00093 0.00000 -0.06611 -0.06671 -0.31168 D83 -2.16593 0.00012 0.00000 -0.05270 -0.05010 -2.21602 D84 0.97059 -0.00006 0.00000 -0.05926 -0.05710 0.91349 D85 -0.15482 0.00023 0.00000 0.09823 0.09840 -0.05642 D86 2.01088 0.00038 0.00000 0.10618 0.10585 2.11673 D87 -2.22771 0.00024 0.00000 0.10605 0.10597 -2.12174 D88 -2.33571 0.00021 0.00000 0.10801 0.10855 -2.22717 D89 -0.17002 0.00036 0.00000 0.11595 0.11600 -0.05402 D90 1.87458 0.00021 0.00000 0.11582 0.11612 1.99070 D91 1.89852 0.00028 0.00000 0.10878 0.10905 2.00757 D92 -2.21897 0.00043 0.00000 0.11673 0.11650 -2.10247 D93 -0.17437 0.00028 0.00000 0.11660 0.11662 -0.05776 D94 0.14715 0.00013 0.00000 0.00353 0.00241 0.14956 D95 -2.99169 -0.00024 0.00000 -0.01025 -0.01171 -3.00340 D96 -0.16380 0.00006 0.00000 0.00059 0.00183 -0.16198 D97 2.98229 0.00022 0.00000 0.00645 0.00814 2.99043 Item Value Threshold Converged? Maximum Force 0.008569 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.321893 0.001800 NO RMS Displacement 0.069183 0.001200 NO Predicted change in Energy=-1.762967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956755 -0.790418 1.499072 2 6 0 1.386685 -1.457625 0.376009 3 6 0 1.344533 1.267173 0.360477 4 6 0 0.933399 0.606476 1.492699 5 1 0 0.443484 -1.324209 2.274459 6 1 0 0.391667 1.127880 2.257420 7 6 0 -0.258033 -0.773181 -1.020646 8 1 0 0.127078 -1.421018 -1.775609 9 6 0 -0.237048 0.595173 -1.017633 10 1 0 0.152128 1.222512 -1.780898 11 1 0 1.170194 2.324938 0.271407 12 1 0 1.237414 -2.519111 0.309597 13 6 0 2.475650 0.697146 -0.476368 14 1 0 2.445692 1.102748 -1.478764 15 1 0 3.402653 1.036656 -0.026778 16 6 0 2.471306 -0.865137 -0.502733 17 1 0 2.384711 -1.235506 -1.515563 18 1 0 3.420060 -1.226208 -0.119321 19 6 0 -1.350748 -1.220585 -0.127527 20 6 0 -1.335012 1.071264 -0.144830 21 8 0 -1.874889 -0.064831 0.452555 22 8 0 -1.739222 2.169730 0.077428 23 8 0 -1.766348 -2.308437 0.125727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375236 0.000000 3 C 2.383369 2.725169 0.000000 4 C 1.397103 2.390183 1.373855 0.000000 5 H 1.072197 2.124039 3.345217 2.139792 0.000000 6 H 2.138757 3.348821 2.127380 1.072443 2.452696 7 C 2.797318 2.263671 2.939177 3.104813 3.413719 8 H 3.436503 2.493473 3.642998 3.929723 4.063562 9 C 3.111082 2.965253 2.202764 2.769809 3.871049 10 H 3.931604 3.655066 2.451390 3.421450 4.797561 11 H 3.355318 3.790197 1.075729 2.121494 4.225707 12 H 2.117073 1.073986 3.788141 3.355808 2.432858 13 C 2.902111 2.560357 1.518113 2.502795 3.972735 14 H 3.829949 3.334244 2.149975 3.370891 4.897513 15 H 3.413038 3.232306 2.106884 2.931054 4.430130 16 C 2.511309 1.516454 2.561542 2.917628 3.469237 17 H 3.365291 2.150218 3.296195 3.814295 4.259166 18 H 2.979426 2.105593 3.279477 3.484368 3.820967 19 C 2.855773 2.793435 3.700220 3.343742 2.999924 20 C 3.379418 3.751558 2.733803 2.836057 3.841132 21 O 3.104816 3.547337 3.485311 3.069044 3.206278 22 O 4.248745 4.797723 3.225565 3.404359 4.668914 23 O 3.406721 3.275384 4.745280 4.201662 3.235601 6 7 8 9 10 6 H 0.000000 7 C 3.844718 0.000000 8 H 4.778306 1.066757 0.000000 9 C 3.377133 1.368518 2.184523 0.000000 10 H 4.046522 2.174627 2.643654 1.061878 0.000000 11 H 2.446078 3.647955 4.394377 2.575663 2.542392 12 H 4.220171 2.655971 2.605137 3.692471 4.421285 13 C 3.464406 3.151367 3.419128 2.768049 2.715982 14 H 4.263650 3.322515 3.439983 2.769000 2.316476 15 H 3.780465 4.202844 4.452860 3.797910 3.698296 16 C 3.989418 2.779565 2.724816 3.119745 3.372027 17 H 4.877829 2.728146 2.280120 3.236192 3.331168 18 H 4.512404 3.813920 3.691202 4.183160 4.408678 19 C 3.773495 1.480494 2.222683 2.308592 3.310739 20 C 2.958958 2.308444 3.317923 1.481207 2.216118 21 O 3.133269 2.299197 3.288134 2.297734 3.279384 22 O 3.221568 3.472811 4.450876 2.436169 2.815636 23 O 4.583603 2.438483 2.826243 3.475195 4.447850 11 12 13 14 15 11 H 0.000000 12 H 4.844666 0.000000 13 C 2.216549 3.534866 0.000000 14 H 2.486713 4.216163 1.081761 0.000000 15 H 2.594698 4.176708 1.084774 1.740232 0.000000 16 C 3.531114 2.217657 1.562511 2.196784 2.170428 17 H 4.164742 2.509012 2.196210 2.339338 2.900932 18 H 4.221991 2.572841 2.172253 2.867318 2.264823 19 C 4.368642 2.928452 4.294264 4.651524 5.263089 20 C 2.832139 4.440121 3.843309 4.009250 4.739262 21 O 3.875092 3.966152 4.513390 4.874489 5.412530 22 O 2.920003 5.558732 4.498926 4.590609 5.266269 23 O 5.487501 3.016750 5.233602 5.652597 6.158853 16 17 18 19 20 16 C 0.000000 17 H 1.081894 0.000000 18 H 1.085132 1.738253 0.000000 19 C 3.856841 3.985038 4.770819 0.000000 20 C 4.285534 4.586549 5.281074 2.291968 0.000000 21 O 4.521336 4.836131 5.450901 1.395344 1.392497 22 O 5.222600 5.580330 6.179749 3.418648 1.191391 23 O 4.520596 4.590894 5.303781 1.191756 3.417840 21 22 23 21 O 0.000000 22 O 2.269887 0.000000 23 O 2.269883 4.478510 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 -0.835791 0.714695 1.434454 2 6 0 -1.288374 1.362959 0.309200 3 6 0 -1.212543 -1.361105 0.325599 4 6 0 -0.795148 -0.681781 1.444428 5 1 0 -0.319280 1.264076 2.196690 6 1 0 -0.237196 -1.187218 2.208205 7 6 0 0.346652 0.681946 -1.100451 8 1 0 -0.056151 1.315839 -1.858013 9 6 0 0.342726 -0.686426 -1.080857 10 1 0 -0.048390 -1.327670 -1.831469 11 1 0 -1.026221 -2.417647 0.246884 12 1 0 -1.153182 2.425319 0.228207 13 6 0 -2.361317 -0.815161 -0.503214 14 1 0 -2.339195 -1.232442 -1.501009 15 1 0 -3.278175 -1.160575 -0.037602 16 6 0 -2.376741 0.746625 -0.548252 17 1 0 -2.307776 1.105769 -1.566463 18 1 0 -3.324909 1.100622 -0.156875 19 6 0 1.445101 1.153491 -0.227000 20 6 0 1.457647 -1.138420 -0.216781 21 8 0 1.990982 0.011352 0.359956 22 8 0 1.878308 -2.229075 0.013283 23 8 0 1.850359 2.249345 0.007848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2333969 0.8981913 0.6752383 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9425726692 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610097090 A.U. after 16 cycles Convg = 0.9104D-08 -V/T = 2.0020 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 0.002295196 -0.001726299 -0.003543152 2 6 -0.003291377 0.004049145 0.002808358 3 6 0.000265923 0.000542990 0.001093095 4 6 0.000579450 -0.000303737 -0.002146958 5 1 -0.000450198 0.000060310 -0.000360153 6 1 0.000144589 0.000148670 -0.000421105 7 6 0.000318787 -0.003232862 0.001286589 8 1 -0.000242260 0.000774564 0.001492957 9 6 -0.002364377 -0.000596310 0.000621294 10 1 0.001407199 0.002042375 -0.001622970 11 1 0.000284687 -0.001161193 0.001242787 12 1 -0.000203949 0.000144795 -0.000280133 13 6 -0.000126547 -0.001272629 0.000092044 14 1 0.000352679 -0.000383136 -0.000068067 15 1 0.000003475 0.000013103 0.000078624 16 6 0.000707155 0.000626711 -0.000442091 17 1 0.000348957 -0.000107345 0.000303682 18 1 0.000250444 0.000592159 0.000052657 19 6 0.000961181 -0.000926653 0.000102397 20 6 -0.000010316 -0.000088460 -0.000178214 21 8 -0.000402333 0.000012071 -0.000485716 22 8 -0.000398378 0.000680579 0.000536814 23 8 -0.000429988 0.000111153 -0.000162736 ------------------------------------------------------------------- Cartesian Forces: Max 0.004049145 RMS 0.001224276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004878189 RMS 0.000593642 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 15 21 22 29 30 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 --- -0.04405 0.00079 0.00279 0.00677 0.00899 Eigenvalues --- 0.01154 0.01243 0.01438 0.01579 0.01820 Eigenvalues --- 0.01974 0.02047 0.02402 0.02578 0.03013 Eigenvalues --- 0.03500 0.03657 0.03768 0.04016 0.04261 Eigenvalues --- 0.04672 0.04791 0.05945 0.06694 0.06885 Eigenvalues --- 0.07276 0.07330 0.07769 0.08476 0.08576 Eigenvalues --- 0.08932 0.11939 0.12130 0.12335 0.12414 Eigenvalues --- 0.15364 0.16333 0.19536 0.20092 0.22067 Eigenvalues --- 0.23740 0.24068 0.24212 0.24719 0.26201 Eigenvalues --- 0.26577 0.28692 0.29358 0.29707 0.30396 Eigenvalues --- 0.30532 0.30660 0.30871 0.33496 0.35266 Eigenvalues --- 0.35283 0.37373 0.41164 0.42552 0.45605 Eigenvalues --- 0.56347 0.85616 0.87031 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43411 -0.42239 -0.27241 -0.23568 -0.21552 R10 D60 D66 D8 D81 1 -0.19910 -0.14394 0.14294 0.13284 -0.13067 RFO step: Lambda0=2.566444186D-06 Lambda=-5.17537819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01569916 RMS(Int)= 0.00017142 Iteration 2 RMS(Cart)= 0.00019920 RMS(Int)= 0.00006028 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59882 -0.00488 0.00000 -0.00878 -0.00874 2.59008 R2 2.64014 -0.00073 0.00000 -0.00182 -0.00173 2.63841 R3 2.02616 -0.00007 0.00000 -0.00007 -0.00007 2.02609 R4 4.27772 -0.00046 0.00000 -0.05277 -0.05282 4.22490 R5 4.71198 -0.00063 0.00000 -0.06021 -0.06020 4.65178 R6 2.02954 0.00050 0.00000 -0.00017 -0.00017 2.02936 R7 2.86568 0.00096 0.00000 0.00268 0.00268 2.86837 R8 2.59621 -0.00266 0.00000 -0.00477 -0.00473 2.59148 R9 4.16262 0.00042 0.00000 0.05022 0.05027 4.21289 R10 4.63246 0.00052 0.00000 0.01541 0.01538 4.64783 R11 2.03283 -0.00109 0.00000 -0.00432 -0.00435 2.02848 R12 2.86882 0.00018 0.00000 -0.00059 -0.00063 2.86819 R13 2.02662 -0.00030 0.00000 -0.00053 -0.00053 2.02609 R14 2.01588 -0.00120 0.00000 -0.00495 -0.00498 2.01090 R15 2.58612 0.00133 0.00000 0.00281 0.00279 2.58891 R16 5.01906 -0.00086 0.00000 -0.07008 -0.07008 4.94898 R17 2.79773 -0.00030 0.00000 0.00053 0.00057 2.79829 R18 2.00666 0.00257 0.00000 0.00718 0.00720 2.01386 R19 4.86730 0.00001 0.00000 0.06516 0.06517 4.93247 R20 2.79908 0.00061 0.00000 -0.00039 -0.00043 2.79865 R21 2.04423 -0.00009 0.00000 -0.00026 -0.00026 2.04398 R22 2.04993 0.00004 0.00000 0.00036 0.00036 2.05028 R23 2.95272 -0.00134 0.00000 -0.00456 -0.00461 2.94810 R24 2.04448 -0.00028 0.00000 -0.00048 -0.00048 2.04400 R25 2.05060 0.00004 0.00000 -0.00029 -0.00029 2.05032 R26 2.63682 0.00026 0.00000 -0.00201 -0.00200 2.63482 R27 2.25209 0.00001 0.00000 -0.00015 -0.00015 2.25195 R28 2.63144 0.00027 0.00000 0.00291 0.00288 2.63432 R29 2.25140 0.00086 0.00000 0.00064 0.00064 2.25204 A1 2.07898 0.00047 0.00000 -0.00343 -0.00349 2.07548 A2 2.09288 -0.00034 0.00000 0.00149 0.00147 2.09436 A3 2.08641 -0.00013 0.00000 -0.00073 -0.00073 2.08568 A4 1.70118 0.00002 0.00000 0.00532 0.00535 1.70653 A5 2.14079 -0.00018 0.00000 0.01043 0.01050 2.15129 A6 2.07894 0.00001 0.00000 0.00126 0.00129 2.08024 A7 2.10280 -0.00014 0.00000 -0.00437 -0.00459 2.09821 A8 1.61482 0.00076 0.00000 0.02208 0.02211 1.63693 A9 1.46152 -0.00008 0.00000 -0.01274 -0.01272 1.44880 A10 1.42584 0.00063 0.00000 0.01601 0.01594 1.44178 A11 2.03727 -0.00001 0.00000 -0.00258 -0.00252 2.03474 A12 1.72543 -0.00066 0.00000 -0.01568 -0.01563 1.70980 A13 2.17192 -0.00009 0.00000 -0.01569 -0.01573 2.15619 A14 2.08589 -0.00041 0.00000 -0.00597 -0.00587 2.08002 A15 2.09057 -0.00053 0.00000 0.00503 0.00485 2.09542 A16 1.64641 0.00080 0.00000 -0.00575 -0.00576 1.64066 A17 1.43715 0.00006 0.00000 0.01232 0.01225 1.44941 A18 1.44451 0.00058 0.00000 -0.00380 -0.00367 1.44084 A19 2.03121 0.00086 0.00000 0.00487 0.00489 2.03611 A20 2.07099 0.00055 0.00000 0.00380 0.00378 2.07477 A21 2.08438 0.00009 0.00000 0.00126 0.00128 2.08566 A22 2.10019 -0.00062 0.00000 -0.00478 -0.00477 2.09542 A23 1.86484 -0.00049 0.00000 0.01131 0.01126 1.87610 A24 1.64355 0.00035 0.00000 0.00892 0.00897 1.65252 A25 2.21836 -0.00023 0.00000 -0.00291 -0.00288 2.21548 A26 1.32016 0.00020 0.00000 -0.00727 -0.00726 1.31290 A27 2.10582 -0.00005 0.00000 -0.00221 -0.00220 2.10362 A28 2.27515 -0.00028 0.00000 0.01818 0.01819 2.29334 A29 1.88825 0.00027 0.00000 -0.00023 -0.00037 1.88789 A30 1.48547 0.00005 0.00000 0.00251 0.00246 1.48793 A31 1.89381 -0.00034 0.00000 -0.01342 -0.01347 1.88033 A32 1.63636 0.00067 0.00000 0.00938 0.00941 1.64577 A33 2.20775 0.00045 0.00000 0.00731 0.00707 2.21482 A34 2.31990 -0.00062 0.00000 -0.02116 -0.02114 2.29876 A35 1.88737 -0.00031 0.00000 0.00079 0.00079 1.88816 A36 1.33124 -0.00010 0.00000 -0.01224 -0.01232 1.31893 A37 2.10056 0.00000 0.00000 0.00296 0.00283 2.10339 A38 1.46483 0.00040 0.00000 0.01180 0.01185 1.47668 A39 1.92770 0.00038 0.00000 0.00381 0.00389 1.93159 A40 1.86579 0.00002 0.00000 -0.00169 -0.00160 1.86419 A41 1.96347 -0.00022 0.00000 0.00001 -0.00027 1.96320 A42 1.86540 -0.00006 0.00000 -0.00195 -0.00199 1.86341 A43 1.93818 0.00003 0.00000 0.00011 0.00020 1.93838 A44 1.89896 -0.00016 0.00000 -0.00056 -0.00049 1.89847 A45 1.96369 -0.00020 0.00000 -0.00014 -0.00036 1.96332 A46 1.92995 0.00019 0.00000 0.00099 0.00108 1.93103 A47 1.86564 0.00024 0.00000 -0.00079 -0.00075 1.86490 A48 1.93725 0.00018 0.00000 0.00152 0.00157 1.93881 A49 1.90107 -0.00034 0.00000 -0.00289 -0.00280 1.89827 A50 1.86173 -0.00007 0.00000 0.00120 0.00116 1.86289 A51 1.85222 -0.00022 0.00000 0.00003 0.00005 1.85227 A52 2.29353 0.00038 0.00000 -0.00089 -0.00090 2.29263 A53 2.13736 -0.00015 0.00000 0.00090 0.00088 2.13825 A54 1.85245 -0.00026 0.00000 -0.00037 -0.00045 1.85200 A55 2.28865 0.00053 0.00000 0.00377 0.00381 2.29246 A56 2.14202 -0.00026 0.00000 -0.00339 -0.00335 2.13867 A57 1.93028 0.00059 0.00000 0.00198 0.00192 1.93221 D1 -1.11596 -0.00066 0.00000 -0.01410 -0.01416 -1.13012 D2 -1.16605 -0.00042 0.00000 -0.01206 -0.01208 -1.17813 D3 -2.94709 -0.00019 0.00000 -0.00279 -0.00288 -2.94996 D4 0.58388 0.00022 0.00000 0.01427 0.01417 0.59805 D5 1.78664 -0.00065 0.00000 -0.02685 -0.02686 1.75978 D6 1.73655 -0.00041 0.00000 -0.02481 -0.02478 1.71177 D7 -0.04448 -0.00018 0.00000 -0.01554 -0.01558 -0.06006 D8 -2.79670 0.00023 0.00000 0.00152 0.00147 -2.79523 D9 -0.00175 -0.00005 0.00000 -0.00057 -0.00056 -0.00232 D10 2.89040 -0.00003 0.00000 -0.00002 0.00003 2.89043 D11 -2.90525 -0.00003 0.00000 0.01182 0.01176 -2.89349 D12 -0.01310 -0.00001 0.00000 0.01237 0.01236 -0.00074 D13 0.99113 -0.00011 0.00000 -0.00303 -0.00305 0.98808 D14 -0.93626 -0.00043 0.00000 -0.00808 -0.00812 -0.94438 D15 -1.12403 -0.00011 0.00000 -0.00326 -0.00335 -1.12738 D16 -3.05142 -0.00043 0.00000 -0.00830 -0.00841 -3.05984 D17 -0.51668 -0.00012 0.00000 -0.03832 -0.03833 -0.55501 D18 -2.69384 -0.00035 0.00000 -0.04097 -0.04095 -2.73479 D19 1.56936 -0.00050 0.00000 -0.04246 -0.04247 1.52690 D20 1.23200 0.00034 0.00000 -0.01937 -0.01943 1.21257 D21 -0.94516 0.00011 0.00000 -0.02202 -0.02204 -0.96721 D22 -2.96515 -0.00004 0.00000 -0.02351 -0.02356 -2.98871 D23 1.63274 0.00002 0.00000 -0.01721 -0.01721 1.61553 D24 -0.54442 -0.00020 0.00000 -0.01986 -0.01983 -0.56424 D25 -2.56440 -0.00036 0.00000 -0.02135 -0.02134 -2.58575 D26 3.00534 0.00028 0.00000 -0.02249 -0.02255 2.98279 D27 0.82818 0.00005 0.00000 -0.02514 -0.02516 0.80301 D28 -1.19181 -0.00010 0.00000 -0.02663 -0.02668 -1.21849 D29 1.13750 0.00035 0.00000 -0.00445 -0.00447 1.13303 D30 -1.75233 0.00023 0.00000 -0.00591 -0.00597 -1.75830 D31 1.17749 0.00027 0.00000 -0.00222 -0.00214 1.17535 D32 -1.71234 0.00014 0.00000 -0.00368 -0.00364 -1.71598 D33 2.95224 -0.00005 0.00000 -0.00102 -0.00092 2.95131 D34 0.06241 -0.00017 0.00000 -0.00248 -0.00242 0.05999 D35 -0.61153 -0.00005 0.00000 0.01059 0.01064 -0.60089 D36 2.78182 -0.00017 0.00000 0.00913 0.00914 2.79097 D37 -0.96632 0.00040 0.00000 -0.00880 -0.00876 -0.97507 D38 0.96309 0.00025 0.00000 -0.00698 -0.00704 0.95605 D39 1.14658 -0.00008 0.00000 -0.00779 -0.00775 1.13882 D40 3.07599 -0.00023 0.00000 -0.00598 -0.00604 3.06995 D41 2.78527 -0.00018 0.00000 -0.03258 -0.03263 2.75264 D42 -1.47465 -0.00004 0.00000 -0.03386 -0.03388 -1.50853 D43 0.60875 -0.00035 0.00000 -0.03563 -0.03566 0.57309 D44 0.99131 0.00023 0.00000 -0.01179 -0.01181 0.97950 D45 3.01457 0.00036 0.00000 -0.01307 -0.01306 3.00151 D46 -1.18521 0.00006 0.00000 -0.01484 -0.01485 -1.20005 D47 0.59057 -0.00029 0.00000 -0.01301 -0.01301 0.57755 D48 2.61383 -0.00015 0.00000 -0.01429 -0.01427 2.59956 D49 -1.58595 -0.00046 0.00000 -0.01606 -0.01605 -1.60200 D50 -0.76569 -0.00046 0.00000 -0.02388 -0.02388 -0.78957 D51 1.25757 -0.00033 0.00000 -0.02516 -0.02513 1.23244 D52 -2.94221 -0.00063 0.00000 -0.02693 -0.02691 -2.96912 D53 -0.01806 0.00027 0.00000 0.01067 0.01062 -0.00744 D54 1.81155 -0.00052 0.00000 -0.02167 -0.02175 1.78980 D55 -0.04819 -0.00025 0.00000 0.01288 0.01274 -0.03545 D56 -1.77224 -0.00022 0.00000 0.00508 0.00505 -1.76719 D57 -1.80749 0.00057 0.00000 0.01018 0.01020 -1.79729 D58 0.02211 -0.00022 0.00000 -0.02216 -0.02216 -0.00005 D59 -1.83762 0.00006 0.00000 0.01240 0.01233 -1.82529 D60 2.72151 0.00008 0.00000 0.00460 0.00464 2.72615 D61 0.00016 0.00038 0.00000 0.01305 0.01307 0.01324 D62 1.82977 -0.00041 0.00000 -0.01929 -0.01929 1.81048 D63 -0.02997 -0.00014 0.00000 0.01527 0.01520 -0.01477 D64 -1.75402 -0.00011 0.00000 0.00747 0.00751 -1.74651 D65 1.73316 0.00057 0.00000 0.02493 0.02493 1.75809 D66 -2.72042 -0.00022 0.00000 -0.00741 -0.00744 -2.72786 D67 1.70302 0.00006 0.00000 0.02715 0.02706 1.73008 D68 -0.02102 0.00008 0.00000 0.01935 0.01936 -0.00166 D69 1.83120 -0.00017 0.00000 0.00531 0.00528 1.83648 D70 -1.29761 -0.00040 0.00000 0.00212 0.00210 -1.29551 D71 -2.84880 0.00022 0.00000 0.00377 0.00375 -2.84505 D72 0.30558 -0.00001 0.00000 0.00058 0.00057 0.30615 D73 -0.07572 0.00016 0.00000 -0.01008 -0.01008 -0.08580 D74 3.07866 -0.00007 0.00000 -0.01327 -0.01326 3.06540 D75 2.21057 -0.00007 0.00000 0.01018 0.01017 2.22074 D76 -0.91824 -0.00030 0.00000 0.00698 0.00699 -0.91125 D77 -1.82459 -0.00013 0.00000 -0.01125 -0.01120 -1.83579 D78 1.30492 -0.00013 0.00000 -0.00986 -0.00979 1.29513 D79 0.11046 -0.00031 0.00000 -0.02194 -0.02193 0.08853 D80 -3.04322 -0.00030 0.00000 -0.02054 -0.02052 -3.06373 D81 2.84200 0.00012 0.00000 0.00423 0.00416 2.84616 D82 -0.31168 0.00012 0.00000 0.00562 0.00557 -0.30611 D83 -2.21602 0.00026 0.00000 -0.00367 -0.00373 -2.21975 D84 0.91349 0.00027 0.00000 -0.00227 -0.00232 0.91117 D85 -0.05642 0.00002 0.00000 0.04446 0.04444 -0.01198 D86 2.11673 0.00025 0.00000 0.04683 0.04679 2.16352 D87 -2.12174 0.00007 0.00000 0.04742 0.04742 -2.07433 D88 -2.22717 -0.00034 0.00000 0.03935 0.03936 -2.18780 D89 -0.05402 -0.00011 0.00000 0.04172 0.04172 -0.01230 D90 1.99070 -0.00030 0.00000 0.04231 0.04234 2.03304 D91 2.00757 -0.00019 0.00000 0.04200 0.04198 2.04954 D92 -2.10247 0.00004 0.00000 0.04437 0.04433 -2.05814 D93 -0.05776 -0.00014 0.00000 0.04497 0.04495 -0.01280 D94 0.14956 -0.00030 0.00000 -0.00403 -0.00403 0.14553 D95 -3.00340 -0.00009 0.00000 -0.00121 -0.00122 -3.00461 D96 -0.16198 0.00035 0.00000 0.01549 0.01550 -0.14648 D97 2.99043 0.00034 0.00000 0.01418 0.01418 3.00461 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.073702 0.001800 NO RMS Displacement 0.015729 0.001200 NO Predicted change in Energy=-2.742284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950914 -0.786441 1.489395 2 6 0 1.372467 -1.448117 0.365538 3 6 0 1.364839 1.273038 0.364058 4 6 0 0.945462 0.609735 1.488676 5 1 0 0.420586 -1.316091 2.256041 6 1 0 0.410434 1.135991 2.254396 7 6 0 -0.255548 -0.774393 -1.010732 8 1 0 0.136015 -1.417386 -1.762794 9 6 0 -0.250805 0.595586 -1.014646 10 1 0 0.145999 1.231912 -1.771830 11 1 0 1.199599 2.330961 0.288304 12 1 0 1.213965 -2.507642 0.291168 13 6 0 2.480244 0.695246 -0.487814 14 1 0 2.434670 1.088369 -1.494437 15 1 0 3.414513 1.041668 -0.058540 16 6 0 2.478745 -0.864808 -0.494601 17 1 0 2.420031 -1.249500 -1.503813 18 1 0 3.417821 -1.216505 -0.080320 19 6 0 -1.354986 -1.229793 -0.129486 20 6 0 -1.348543 1.064060 -0.137830 21 8 0 -1.891043 -0.079077 0.447171 22 8 0 -1.755131 2.159228 0.097786 23 8 0 -1.768138 -2.320609 0.114491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370611 0.000000 3 C 2.383101 2.721166 0.000000 4 C 1.396187 2.382966 1.371355 0.000000 5 H 1.072158 2.120733 3.342873 2.138492 0.000000 6 H 2.138479 3.342290 2.122039 1.072160 2.452104 7 C 2.776028 2.235723 2.950877 3.099238 3.379705 8 H 3.411581 2.461617 3.643060 3.916182 4.030171 9 C 3.102314 2.952396 2.229365 2.774505 3.847424 10 H 3.918829 3.640758 2.459528 3.414255 4.774040 11 H 3.350023 3.783818 1.073426 2.113787 4.216614 12 H 2.113640 1.073894 3.784391 3.350248 2.431043 13 C 2.905787 2.559176 1.517781 2.503873 3.976985 14 H 3.823571 3.319871 2.152358 3.368352 4.889177 15 H 3.436190 3.247895 2.105536 2.945616 4.458689 16 C 2.505324 1.517873 2.558997 2.908371 3.464925 17 H 3.366307 2.152049 3.311430 3.819176 4.258958 18 H 2.955433 2.106159 3.257303 3.451008 3.801567 19 C 2.852106 2.780595 3.728967 3.360710 2.975037 20 C 3.370418 3.737420 2.767310 2.848577 3.811241 21 O 3.108587 3.539976 3.526456 3.099186 3.185254 22 O 4.235117 4.781892 3.254296 3.410088 4.633535 23 O 3.411345 3.269199 4.774109 4.223615 3.222702 6 7 8 9 10 6 H 0.000000 7 C 3.841115 0.000000 8 H 4.767899 1.064123 0.000000 9 C 3.378744 1.369993 2.182066 0.000000 10 H 4.036040 2.183064 2.649332 1.065688 0.000000 11 H 2.432334 3.667175 4.403217 2.610149 2.561666 12 H 4.216158 2.618886 2.563084 3.671611 4.402360 13 C 3.463825 3.149260 3.403556 2.783183 2.717610 14 H 4.260698 3.307737 3.410958 2.772149 2.309884 15 H 3.792500 4.204057 4.438466 3.814142 3.695232 16 C 3.979710 2.784048 2.720669 3.139051 3.386628 17 H 4.883972 2.761807 2.304775 3.282833 3.376456 18 H 4.475434 3.815071 3.693416 4.197076 4.422755 19 C 3.794277 1.480793 2.219453 2.309705 3.318168 20 C 2.970172 2.310088 3.316925 1.480981 2.220762 21 O 3.168478 2.298650 3.283897 2.298361 3.285148 22 O 3.222988 3.476161 4.453129 2.438335 2.823061 23 O 4.612315 2.438204 2.822376 3.475837 4.454495 11 12 13 14 15 11 H 0.000000 12 H 4.838625 0.000000 13 C 2.217651 3.531114 0.000000 14 H 2.499521 4.196403 1.081625 0.000000 15 H 2.586198 4.190741 1.084963 1.738987 0.000000 16 C 3.530169 2.217207 1.560069 2.194656 2.168055 17 H 4.185790 2.501894 2.194975 2.337933 2.885699 18 H 4.200107 2.581089 2.167923 2.877282 2.258280 19 C 4.402206 2.899889 4.306177 4.647414 5.283246 20 C 2.877439 4.416735 3.862399 4.019164 4.763769 21 O 3.922447 3.945040 4.536730 4.883090 5.446167 22 O 2.965842 5.534673 4.519355 4.608291 5.291370 23 O 5.520396 2.993182 5.244702 5.645650 6.180187 16 17 18 19 20 16 C 0.000000 17 H 1.081640 0.000000 18 H 1.084981 1.738680 0.000000 19 C 3.868335 4.017451 4.773078 0.000000 20 C 4.300692 4.628242 5.284175 2.293877 0.000000 21 O 4.538651 4.874586 5.454908 1.394288 1.394021 22 O 5.236547 5.622857 6.179540 3.420122 1.191730 23 O 4.530603 4.615944 5.305767 1.191678 3.419898 21 22 23 21 O 0.000000 22 O 2.269482 0.000000 23 O 2.269415 4.479886 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 0.823026 -0.705542 1.431763 2 6 0 1.261406 -1.362540 0.311605 3 6 0 1.250232 1.358590 0.319997 4 6 0 0.815754 0.690619 1.436087 5 1 0 0.282531 -1.238682 2.188830 6 1 0 0.269189 1.213375 2.196034 7 6 0 -0.347729 -0.685797 -1.085234 8 1 0 0.055345 -1.325520 -1.833996 9 6 0 -0.344727 0.684192 -1.084055 10 1 0 0.061984 1.323804 -1.833171 11 1 0 1.084701 2.416576 0.245778 12 1 0 1.105368 -2.421982 0.231099 13 6 0 2.378410 0.785347 -0.518015 14 1 0 2.346659 1.182120 -1.523736 15 1 0 3.306017 1.131360 -0.074209 16 6 0 2.379053 -0.774672 -0.530544 17 1 0 2.335220 -1.155715 -1.541895 18 1 0 3.312595 -1.126711 -0.104222 19 6 0 -1.459006 -1.145826 -0.221413 20 6 0 -1.455452 1.148049 -0.221252 21 8 0 -2.004728 0.002081 0.351766 22 8 0 -1.866789 2.241828 0.012565 23 8 0 -1.874160 -2.238052 0.012651 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366216 0.8937652 0.6718006 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4578180297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610361991 A.U. after 17 cycles Convg = 0.4557D-08 -V/T = 2.0019 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 -0.000019188 -0.000239250 -0.000181181 2 6 -0.000085394 0.000263523 0.000055007 3 6 -0.000034675 -0.000783051 0.000807822 4 6 0.000385873 0.000533039 -0.000539336 5 1 -0.000039089 -0.000006929 0.000026040 6 1 -0.000046425 0.000035145 -0.000040953 7 6 -0.000233863 0.000599826 0.000381037 8 1 0.000274063 -0.000491560 -0.000471056 9 6 0.000007777 0.000152643 -0.000464476 10 1 -0.000219833 -0.000233415 0.000341681 11 1 -0.000007224 0.000436972 -0.000012183 12 1 -0.000039897 -0.000093391 -0.000008278 13 6 -0.000106236 0.000045225 0.000051115 14 1 -0.000034501 0.000017184 -0.000038086 15 1 0.000008533 0.000015143 -0.000010495 16 6 -0.000086791 -0.000088586 0.000078295 17 1 -0.000003499 -0.000025532 -0.000029158 18 1 -0.000003271 -0.000012635 0.000018662 19 6 0.000158869 0.000013543 0.000036333 20 6 0.000013604 -0.000079993 -0.000029687 21 8 0.000073526 -0.000020352 -0.000003922 22 8 0.000028952 0.000001031 -0.000001705 23 8 0.000008686 -0.000038581 0.000034525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807822 RMS 0.000241173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000732539 RMS 0.000094917 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 15 21 22 29 30 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 --- -0.04419 0.00065 0.00304 0.00727 0.01047 Eigenvalues --- 0.01229 0.01253 0.01443 0.01601 0.01779 Eigenvalues --- 0.01942 0.02039 0.02421 0.02573 0.03015 Eigenvalues --- 0.03496 0.03672 0.03757 0.04016 0.04262 Eigenvalues --- 0.04690 0.04783 0.05960 0.06703 0.06868 Eigenvalues --- 0.07268 0.07341 0.07771 0.08505 0.08572 Eigenvalues --- 0.08922 0.11936 0.12104 0.12321 0.12427 Eigenvalues --- 0.15381 0.16343 0.19559 0.20130 0.22066 Eigenvalues --- 0.23740 0.24081 0.24257 0.24732 0.26226 Eigenvalues --- 0.26575 0.28672 0.29359 0.29708 0.30444 Eigenvalues --- 0.30534 0.30704 0.30875 0.33528 0.35268 Eigenvalues --- 0.35286 0.37386 0.41253 0.42853 0.45743 Eigenvalues --- 0.56473 0.85618 0.87035 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.44003 -0.41831 -0.27322 -0.23031 -0.21288 R10 D60 D66 D8 D36 1 -0.18902 -0.14670 0.14573 0.13248 -0.12694 RFO step: Lambda0=4.561049731D-07 Lambda=-2.32673653D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01119493 RMS(Int)= 0.00006932 Iteration 2 RMS(Cart)= 0.00008013 RMS(Int)= 0.00002500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59008 -0.00015 0.00000 -0.00057 -0.00055 2.58953 R2 2.63841 0.00021 0.00000 0.00014 0.00018 2.63859 R3 2.02609 0.00004 0.00000 0.00013 0.00013 2.02621 R4 4.22490 -0.00013 0.00000 -0.00853 -0.00856 4.21635 R5 4.65178 0.00009 0.00000 0.00125 0.00126 4.65304 R6 2.02936 0.00008 0.00000 0.00046 0.00049 2.02985 R7 2.86837 -0.00018 0.00000 -0.00098 -0.00099 2.86738 R8 2.59148 -0.00073 0.00000 -0.00152 -0.00150 2.58998 R9 4.21289 0.00003 0.00000 0.00301 0.00297 4.21586 R10 4.64783 -0.00003 0.00000 -0.00543 -0.00543 4.64241 R11 2.02848 0.00035 0.00000 0.00226 0.00229 2.03078 R12 2.86819 -0.00008 0.00000 -0.00038 -0.00038 2.86781 R13 2.02609 0.00001 0.00000 0.00009 0.00009 2.02618 R14 2.01090 0.00062 0.00000 0.00338 0.00341 2.01431 R15 2.58891 -0.00008 0.00000 -0.00029 -0.00030 2.58861 R16 4.94898 -0.00003 0.00000 -0.00968 -0.00968 4.93930 R17 2.79829 -0.00009 0.00000 -0.00036 -0.00036 2.79793 R18 2.01386 -0.00043 0.00000 -0.00294 -0.00291 2.01095 R19 4.93247 0.00015 0.00000 0.00779 0.00779 4.94026 R20 2.79865 -0.00009 0.00000 -0.00037 -0.00037 2.79827 R21 2.04398 0.00004 0.00000 0.00025 0.00025 2.04422 R22 2.05028 0.00001 0.00000 0.00000 0.00000 2.05029 R23 2.94810 0.00004 0.00000 0.00037 0.00034 2.94845 R24 2.04400 0.00004 0.00000 0.00020 0.00020 2.04420 R25 2.05032 0.00001 0.00000 0.00001 0.00001 2.05032 R26 2.63482 -0.00006 0.00000 -0.00012 -0.00012 2.63470 R27 2.25195 0.00004 0.00000 0.00009 0.00009 2.25204 R28 2.63432 -0.00003 0.00000 -0.00021 -0.00021 2.63411 R29 2.25204 -0.00001 0.00000 -0.00010 -0.00010 2.25194 A1 2.07548 -0.00003 0.00000 -0.00059 -0.00062 2.07486 A2 2.09436 0.00003 0.00000 0.00108 0.00109 2.09545 A3 2.08568 0.00000 0.00000 0.00007 0.00008 2.08576 A4 1.70653 -0.00005 0.00000 0.00348 0.00349 1.71001 A5 2.15129 0.00009 0.00000 0.00476 0.00473 2.15601 A6 2.08024 0.00003 0.00000 -0.00061 -0.00058 2.07966 A7 2.09821 -0.00002 0.00000 -0.00197 -0.00200 2.09621 A8 1.63693 0.00002 0.00000 0.00185 0.00183 1.63876 A9 1.44880 -0.00005 0.00000 0.00263 0.00264 1.45144 A10 1.44178 -0.00004 0.00000 -0.00292 -0.00292 1.43886 A11 2.03474 -0.00001 0.00000 0.00093 0.00092 2.03567 A12 1.70980 0.00005 0.00000 -0.00198 -0.00198 1.70782 A13 2.15619 -0.00006 0.00000 -0.00274 -0.00278 2.15341 A14 2.08002 0.00002 0.00000 0.00051 0.00053 2.08055 A15 2.09542 0.00005 0.00000 0.00290 0.00288 2.09830 A16 1.64066 -0.00005 0.00000 -0.00302 -0.00304 1.63761 A17 1.44941 -0.00001 0.00000 -0.00300 -0.00298 1.44643 A18 1.44084 0.00002 0.00000 0.00206 0.00207 1.44291 A19 2.03611 -0.00005 0.00000 -0.00229 -0.00230 2.03381 A20 2.07477 0.00005 0.00000 0.00020 0.00017 2.07494 A21 2.08566 0.00002 0.00000 0.00031 0.00032 2.08598 A22 2.09542 -0.00008 0.00000 -0.00090 -0.00088 2.09453 A23 1.87610 0.00005 0.00000 0.00273 0.00266 1.87875 A24 1.65252 -0.00009 0.00000 -0.01058 -0.01055 1.64197 A25 2.21548 0.00002 0.00000 0.00081 0.00083 2.21631 A26 1.31290 -0.00003 0.00000 0.00741 0.00741 1.32031 A27 2.10362 -0.00002 0.00000 -0.00002 -0.00005 2.10357 A28 2.29334 0.00006 0.00000 0.00347 0.00335 2.29669 A29 1.88789 0.00003 0.00000 0.00019 0.00020 1.88809 A30 1.48793 -0.00011 0.00000 -0.01477 -0.01474 1.47319 A31 1.88033 -0.00006 0.00000 -0.00258 -0.00264 1.87769 A32 1.64577 -0.00004 0.00000 0.00481 0.00484 1.65061 A33 2.21482 0.00004 0.00000 0.00119 0.00122 2.21604 A34 2.29876 0.00001 0.00000 -0.00252 -0.00263 2.29613 A35 1.88816 -0.00001 0.00000 -0.00013 -0.00013 1.88804 A36 1.31893 -0.00001 0.00000 -0.00840 -0.00839 1.31053 A37 2.10339 -0.00002 0.00000 -0.00011 -0.00014 2.10325 A38 1.47668 -0.00003 0.00000 0.01004 0.01007 1.48675 A39 1.93159 0.00001 0.00000 -0.00096 -0.00093 1.93066 A40 1.86419 -0.00004 0.00000 0.00107 0.00109 1.86528 A41 1.96320 0.00002 0.00000 -0.00019 -0.00027 1.96294 A42 1.86341 0.00001 0.00000 -0.00043 -0.00044 1.86297 A43 1.93838 -0.00001 0.00000 0.00045 0.00046 1.93884 A44 1.89847 0.00001 0.00000 0.00008 0.00012 1.89859 A45 1.96332 -0.00005 0.00000 -0.00028 -0.00036 1.96296 A46 1.93103 -0.00003 0.00000 0.00038 0.00040 1.93143 A47 1.86490 0.00004 0.00000 -0.00058 -0.00056 1.86433 A48 1.93881 0.00006 0.00000 -0.00018 -0.00017 1.93864 A49 1.89827 -0.00001 0.00000 0.00023 0.00027 1.89854 A50 1.86289 -0.00001 0.00000 0.00046 0.00045 1.86334 A51 1.85227 -0.00001 0.00000 -0.00006 -0.00007 1.85220 A52 2.29263 0.00001 0.00000 -0.00006 -0.00006 2.29257 A53 2.13825 0.00001 0.00000 0.00010 0.00011 2.13836 A54 1.85200 0.00000 0.00000 0.00027 0.00027 1.85227 A55 2.29246 -0.00002 0.00000 -0.00023 -0.00023 2.29223 A56 2.13867 0.00002 0.00000 -0.00005 -0.00004 2.13863 A57 1.93221 -0.00001 0.00000 -0.00005 -0.00005 1.93216 D1 -1.13012 -0.00003 0.00000 -0.00168 -0.00166 -1.13178 D2 -1.17813 -0.00002 0.00000 0.00436 0.00439 -1.17374 D3 -2.94996 -0.00004 0.00000 -0.00217 -0.00217 -2.95213 D4 0.59805 -0.00003 0.00000 0.00218 0.00217 0.60022 D5 1.75978 -0.00001 0.00000 0.00080 0.00081 1.76059 D6 1.71177 0.00000 0.00000 0.00684 0.00686 1.71863 D7 -0.06006 -0.00002 0.00000 0.00031 0.00030 -0.05976 D8 -2.79523 -0.00001 0.00000 0.00466 0.00464 -2.79059 D9 -0.00232 0.00005 0.00000 0.00585 0.00585 0.00354 D10 2.89043 0.00000 0.00000 0.00397 0.00395 2.89439 D11 -2.89349 0.00002 0.00000 0.00324 0.00325 -2.89024 D12 -0.00074 -0.00002 0.00000 0.00135 0.00135 0.00061 D13 0.98808 -0.00006 0.00000 -0.01527 -0.01527 0.97280 D14 -0.94438 -0.00007 0.00000 -0.01214 -0.01215 -0.95653 D15 -1.12738 -0.00004 0.00000 -0.01418 -0.01417 -1.14155 D16 -3.05984 -0.00004 0.00000 -0.01105 -0.01104 -3.07088 D17 -0.55501 0.00002 0.00000 -0.01782 -0.01782 -0.57284 D18 -2.73479 0.00000 0.00000 -0.01766 -0.01764 -2.75243 D19 1.52690 0.00000 0.00000 -0.01808 -0.01807 1.50883 D20 1.21257 -0.00002 0.00000 -0.01297 -0.01300 1.19957 D21 -0.96721 -0.00004 0.00000 -0.01282 -0.01282 -0.98003 D22 -2.98871 -0.00004 0.00000 -0.01323 -0.01324 -3.00196 D23 1.61553 0.00010 0.00000 -0.01447 -0.01451 1.60102 D24 -0.56424 0.00008 0.00000 -0.01432 -0.01433 -0.57857 D25 -2.58575 0.00008 0.00000 -0.01473 -0.01476 -2.60050 D26 2.98279 0.00002 0.00000 -0.01325 -0.01328 2.96951 D27 0.80301 0.00001 0.00000 -0.01310 -0.01310 0.78992 D28 -1.21849 0.00001 0.00000 -0.01351 -0.01352 -1.23201 D29 1.13303 -0.00002 0.00000 -0.00251 -0.00254 1.13049 D30 -1.75830 0.00001 0.00000 -0.00079 -0.00081 -1.75911 D31 1.17535 0.00001 0.00000 0.00477 0.00474 1.18009 D32 -1.71598 0.00004 0.00000 0.00649 0.00647 -1.70951 D33 2.95131 -0.00003 0.00000 -0.00094 -0.00095 2.95036 D34 0.05999 0.00000 0.00000 0.00078 0.00078 0.06077 D35 -0.60089 -0.00001 0.00000 0.00157 0.00158 -0.59931 D36 2.79097 0.00002 0.00000 0.00329 0.00331 2.79428 D37 -0.97507 -0.00004 0.00000 -0.01508 -0.01507 -0.99014 D38 0.95605 -0.00007 0.00000 -0.01395 -0.01395 0.94211 D39 1.13882 0.00001 0.00000 -0.01307 -0.01306 1.12576 D40 3.06995 -0.00002 0.00000 -0.01194 -0.01195 3.05800 D41 2.75264 -0.00001 0.00000 -0.01757 -0.01759 2.73505 D42 -1.50853 -0.00001 0.00000 -0.01797 -0.01798 -1.52652 D43 0.57309 -0.00002 0.00000 -0.01729 -0.01728 0.55581 D44 0.97950 -0.00004 0.00000 -0.01397 -0.01397 0.96553 D45 3.00151 -0.00005 0.00000 -0.01437 -0.01436 2.98715 D46 -1.20005 -0.00005 0.00000 -0.01369 -0.01366 -1.21371 D47 0.57755 0.00004 0.00000 -0.01629 -0.01627 0.56128 D48 2.59956 0.00003 0.00000 -0.01670 -0.01666 2.58290 D49 -1.60200 0.00003 0.00000 -0.01601 -0.01596 -1.61796 D50 -0.78957 0.00003 0.00000 -0.01452 -0.01452 -0.80409 D51 1.23244 0.00002 0.00000 -0.01492 -0.01491 1.21753 D52 -2.96912 0.00002 0.00000 -0.01424 -0.01421 -2.98333 D53 -0.00744 -0.00002 0.00000 0.01734 0.01734 0.00990 D54 1.78980 0.00004 0.00000 0.01067 0.01065 1.80045 D55 -0.03545 0.00001 0.00000 0.02596 0.02594 -0.00951 D56 -1.76719 0.00005 0.00000 0.01301 0.01300 -1.75418 D57 -1.79729 -0.00003 0.00000 0.00912 0.00913 -1.78816 D58 -0.00005 0.00003 0.00000 0.00244 0.00244 0.00239 D59 -1.82529 -0.00001 0.00000 0.01774 0.01773 -1.80756 D60 2.72615 0.00004 0.00000 0.00479 0.00480 2.73095 D61 0.01324 0.00000 0.00000 0.02573 0.02576 0.03899 D62 1.81048 0.00006 0.00000 0.01906 0.01907 1.82954 D63 -0.01477 0.00003 0.00000 0.03435 0.03436 0.01959 D64 -1.74651 0.00007 0.00000 0.02140 0.02142 -1.72509 D65 1.75809 -0.00009 0.00000 0.00663 0.00664 1.76473 D66 -2.72786 -0.00003 0.00000 -0.00004 -0.00005 -2.72791 D67 1.73008 -0.00007 0.00000 0.01525 0.01524 1.74533 D68 -0.00166 -0.00002 0.00000 0.00230 0.00231 0.00065 D69 1.83648 0.00003 0.00000 -0.00216 -0.00219 1.83429 D70 -1.29551 0.00004 0.00000 -0.00027 -0.00030 -1.29581 D71 -2.84505 -0.00005 0.00000 -0.00363 -0.00363 -2.84868 D72 0.30615 -0.00005 0.00000 -0.00174 -0.00175 0.30440 D73 -0.08580 0.00001 0.00000 -0.00110 -0.00109 -0.08689 D74 3.06540 0.00002 0.00000 0.00078 0.00079 3.06619 D75 2.22074 0.00005 0.00000 -0.00279 -0.00280 2.21794 D76 -0.91125 0.00005 0.00000 -0.00090 -0.00092 -0.91216 D77 -1.83579 0.00010 0.00000 -0.00170 -0.00167 -1.83745 D78 1.29513 0.00005 0.00000 -0.00217 -0.00215 1.29298 D79 0.08853 0.00002 0.00000 -0.00267 -0.00269 0.08585 D80 -3.06373 -0.00003 0.00000 -0.00315 -0.00317 -3.06691 D81 2.84616 0.00004 0.00000 -0.00013 -0.00013 2.84603 D82 -0.30611 0.00000 0.00000 -0.00061 -0.00061 -0.30672 D83 -2.21975 0.00002 0.00000 -0.00356 -0.00351 -2.22326 D84 0.91117 -0.00002 0.00000 -0.00404 -0.00400 0.90717 D85 -0.01198 0.00006 0.00000 0.02350 0.02350 0.01152 D86 2.16352 0.00003 0.00000 0.02365 0.02363 2.18715 D87 -2.07433 0.00005 0.00000 0.02425 0.02424 -2.05008 D88 -2.18780 0.00004 0.00000 0.02456 0.02458 -2.16323 D89 -0.01230 0.00001 0.00000 0.02471 0.02471 0.01240 D90 2.03304 0.00003 0.00000 0.02531 0.02532 2.05836 D91 2.04954 0.00003 0.00000 0.02477 0.02477 2.07432 D92 -2.05814 0.00000 0.00000 0.02492 0.02491 -2.03324 D93 -0.01280 0.00002 0.00000 0.02552 0.02552 0.01272 D94 0.14553 0.00000 0.00000 -0.00066 -0.00068 0.14485 D95 -3.00461 -0.00001 0.00000 -0.00233 -0.00236 -3.00697 D96 -0.14648 -0.00001 0.00000 0.00199 0.00202 -0.14447 D97 3.00461 0.00003 0.00000 0.00242 0.00245 3.00707 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.045082 0.001800 NO RMS Displacement 0.011196 0.001200 NO Predicted change in Energy=-1.161775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943218 -0.781353 1.488690 2 6 0 1.363058 -1.445750 0.366152 3 6 0 1.370867 1.274425 0.362743 4 6 0 0.949238 0.614915 1.487781 5 1 0 0.408031 -1.306628 2.255065 6 1 0 0.419148 1.145975 2.253687 7 6 0 -0.250578 -0.766856 -1.017144 8 1 0 0.146321 -1.403807 -1.774086 9 6 0 -0.253696 0.602962 -1.010945 10 1 0 0.137906 1.247229 -1.761928 11 1 0 1.213350 2.334717 0.286442 12 1 0 1.197821 -2.504536 0.292197 13 6 0 2.477460 0.690045 -0.495740 14 1 0 2.418688 1.073151 -1.505677 15 1 0 3.416457 1.042493 -0.081960 16 6 0 2.478532 -0.870177 -0.486366 17 1 0 2.432795 -1.265263 -1.492341 18 1 0 3.412677 -1.216221 -0.056463 19 6 0 -1.346414 -1.235271 -0.138559 20 6 0 -1.351216 1.058394 -0.127344 21 8 0 -1.887714 -0.092220 0.448199 22 8 0 -1.761401 2.149633 0.119708 23 8 0 -1.752436 -2.330427 0.098066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370321 0.000000 3 C 2.382617 2.720188 0.000000 4 C 1.396282 2.382360 1.370560 0.000000 5 H 1.072226 2.121185 3.342121 2.138681 0.000000 6 H 2.138799 3.342273 2.120834 1.072209 2.452628 7 C 2.775710 2.231194 2.949576 3.102177 3.381195 8 H 3.415875 2.462281 3.638472 3.919145 4.038812 9 C 3.097920 2.950849 2.230938 2.773234 3.840735 10 H 3.915379 3.644428 2.456655 3.408620 4.767744 11 H 3.350860 3.784269 1.074641 2.114400 4.217038 12 H 2.113239 1.074151 3.783579 3.349954 2.431379 13 C 2.908071 2.558588 1.517578 2.505088 3.979469 14 H 3.818695 3.311036 2.151612 3.366014 4.883571 15 H 3.451126 3.257085 2.106179 2.955347 4.475565 16 C 2.503183 1.517351 2.558754 2.905425 3.463078 17 H 3.367426 2.151955 3.319494 3.823236 4.259628 18 H 2.945308 2.105285 3.247774 3.436027 3.791996 19 C 2.845416 2.764104 3.732759 3.367222 2.968603 20 C 3.355691 3.725796 2.774273 2.845592 3.790007 21 O 3.093816 3.522256 3.534595 3.103073 3.163858 22 O 4.216605 4.769670 3.261312 3.402139 4.605641 23 O 3.405879 3.249742 4.777031 4.231476 3.220004 6 7 8 9 10 6 H 0.000000 7 C 3.847829 0.000000 8 H 4.774807 1.065925 0.000000 9 C 3.377189 1.369835 2.183923 0.000000 10 H 4.026724 2.182237 2.651078 1.064146 0.000000 11 H 2.431854 3.669083 4.400101 2.614271 2.556370 12 H 4.216634 2.613765 2.566473 3.669009 4.406653 13 C 3.464660 3.136337 3.384169 2.780690 2.717940 14 H 4.258671 3.278608 3.372094 2.758165 2.301724 15 H 3.801291 4.194693 4.420573 3.811328 3.689594 16 C 3.976659 2.782165 2.717019 3.148077 3.404261 17 H 4.888922 2.770327 2.307930 3.307452 3.413474 18 H 4.458473 3.813696 3.695200 4.202708 4.438617 19 C 3.809249 1.480602 2.220723 2.309587 3.316827 20 C 2.968361 2.309693 3.319158 1.480783 2.219236 21 O 3.180334 2.298386 3.285743 2.298346 3.283583 22 O 3.211852 3.475763 4.455648 2.437979 2.821746 23 O 4.631182 2.438038 2.822916 3.475759 4.453380 11 12 13 14 15 11 H 0.000000 12 H 4.839281 0.000000 13 C 2.216919 3.530393 0.000000 14 H 2.501215 4.186014 1.081756 0.000000 15 H 2.580551 4.200447 1.084965 1.738807 0.000000 16 C 3.531184 2.217546 1.560250 2.195244 2.168306 17 H 4.196542 2.499107 2.195094 2.338494 2.877933 18 H 4.190917 2.585906 2.168282 2.886080 2.258861 19 C 4.413369 2.875711 4.296095 4.623182 5.279806 20 C 2.894343 4.400917 3.863956 4.014000 4.767915 21 O 3.941165 3.919710 4.534060 4.870402 5.450033 22 O 2.985163 5.517974 4.525165 4.612356 5.298739 23 O 5.531269 2.961759 5.231432 5.617349 6.174662 16 17 18 19 20 16 C 0.000000 17 H 1.081744 0.000000 18 H 1.084984 1.739057 0.000000 19 C 3.858040 4.014479 4.759837 0.000000 20 C 4.302935 4.645571 5.279543 2.293697 0.000000 21 O 4.532409 4.879397 5.441710 1.394222 1.393912 22 O 5.240573 5.643713 6.175038 3.420013 1.191675 23 O 4.513865 4.602187 5.286183 1.191727 3.419926 21 22 23 21 O 0.000000 22 O 2.269310 0.000000 23 O 2.269464 4.480122 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 -0.812029 0.688303 1.436952 2 6 0 -1.248656 1.357641 0.323792 3 6 0 -1.257367 -1.362492 0.308776 4 6 0 -0.818499 -0.707947 1.430115 5 1 0 -0.265104 1.210133 2.197370 6 1 0 -0.277008 -1.242438 2.185587 7 6 0 0.343579 0.684322 -1.086760 8 1 0 -0.064567 1.324632 -1.834835 9 6 0 0.346363 -0.685510 -1.086513 10 1 0 -0.056798 -1.326434 -1.834234 11 1 0 -1.101358 -2.422484 0.225522 12 1 0 -1.084229 2.416695 0.251902 13 6 0 -2.376684 -0.774140 -0.530279 14 1 0 -2.333372 -1.152899 -1.542633 15 1 0 -3.309400 -1.128137 -0.103811 16 6 0 -2.377125 0.786027 -0.514163 17 1 0 -2.346543 1.185439 -1.519004 18 1 0 -3.304527 1.130444 -0.068638 19 6 0 1.452775 1.148671 -0.222903 20 6 0 1.457029 -1.145022 -0.221651 21 8 0 2.002563 0.002965 0.350635 22 8 0 1.870576 -2.237419 0.014438 23 8 0 1.862685 2.242695 0.012248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365853 0.8959134 0.6730351 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.8456113888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610361995 A.U. after 17 cycles Convg = 0.4607D-08 -V/T = 2.0019 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 0.000161218 0.000010077 0.000333998 2 6 0.000172705 -0.000349265 0.000067975 3 6 0.000021979 0.000537968 -0.000047298 4 6 -0.000030724 0.000077005 0.000056195 5 1 -0.000046147 0.000029564 -0.000077520 6 1 -0.000026930 -0.000029745 -0.000018905 7 6 0.000077722 -0.000461538 -0.000326688 8 1 -0.000304539 0.000437806 0.000466125 9 6 -0.000207088 -0.000335833 0.000241601 10 1 0.000183108 0.000419196 -0.000560125 11 1 -0.000010014 -0.000442699 0.000133287 12 1 -0.000015417 0.000106388 -0.000058811 13 6 0.000044818 -0.000087280 -0.000103032 14 1 0.000053320 -0.000025103 0.000029050 15 1 -0.000000881 -0.000014440 0.000029500 16 6 0.000119176 0.000089499 -0.000125009 17 1 0.000011317 0.000051991 0.000046819 18 1 0.000015344 0.000004299 -0.000007123 19 6 -0.000163746 -0.000046212 -0.000025100 20 6 0.000052232 0.000024264 -0.000000147 21 8 0.000051761 -0.000038480 0.000002153 22 8 -0.000090155 0.000091675 -0.000013676 23 8 -0.000069061 -0.000049136 -0.000043269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560125 RMS 0.000191570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000614381 RMS 0.000087845 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 21 22 29 30 33 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 --- -0.04424 0.00048 0.00311 0.00743 0.01142 Eigenvalues --- 0.01190 0.01281 0.01440 0.01587 0.01767 Eigenvalues --- 0.01932 0.02036 0.02429 0.02572 0.03041 Eigenvalues --- 0.03494 0.03678 0.03750 0.04015 0.04262 Eigenvalues --- 0.04696 0.04779 0.05968 0.06704 0.06858 Eigenvalues --- 0.07260 0.07330 0.07771 0.08515 0.08571 Eigenvalues --- 0.08908 0.11935 0.12106 0.12317 0.12427 Eigenvalues --- 0.15378 0.16342 0.19552 0.20153 0.22063 Eigenvalues --- 0.23733 0.24083 0.24272 0.24730 0.26234 Eigenvalues --- 0.26572 0.28654 0.29360 0.29709 0.30479 Eigenvalues --- 0.30535 0.30738 0.30883 0.33522 0.35268 Eigenvalues --- 0.35287 0.37386 0.41292 0.42921 0.45789 Eigenvalues --- 0.56535 0.85619 0.87036 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 0.44227 0.41726 0.27582 0.23058 0.21839 R10 D66 D60 D8 D36 1 0.18593 -0.14787 0.14431 -0.12978 0.12581 RFO step: Lambda0=5.203105893D-07 Lambda=-1.29376242D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611947 RMS(Int)= 0.00002010 Iteration 2 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000757 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58953 0.00017 0.00000 0.00072 0.00073 2.59026 R2 2.63859 0.00006 0.00000 -0.00016 -0.00015 2.63844 R3 2.02621 -0.00005 0.00000 -0.00008 -0.00008 2.02613 R4 4.21635 0.00021 0.00000 0.00043 0.00042 4.21676 R5 4.65304 -0.00005 0.00000 -0.00346 -0.00346 4.64958 R6 2.02985 -0.00007 0.00000 -0.00033 -0.00032 2.02953 R7 2.86738 0.00020 0.00000 0.00063 0.00063 2.86801 R8 2.58998 0.00011 0.00000 0.00021 0.00022 2.59020 R9 4.21586 0.00014 0.00000 0.00029 0.00027 4.21613 R10 4.64241 0.00021 0.00000 0.00698 0.00698 4.64938 R11 2.03078 -0.00040 0.00000 -0.00116 -0.00115 2.02963 R12 2.86781 0.00012 0.00000 0.00023 0.00022 2.86803 R13 2.02618 -0.00001 0.00000 -0.00005 -0.00005 2.02613 R14 2.01431 -0.00061 0.00000 -0.00156 -0.00155 2.01275 R15 2.58861 0.00011 0.00000 0.00056 0.00055 2.58916 R16 4.93930 0.00002 0.00000 0.00051 0.00051 4.93981 R17 2.79793 0.00011 0.00000 0.00034 0.00034 2.79828 R18 2.01095 0.00057 0.00000 0.00178 0.00179 2.01274 R19 4.94026 -0.00005 0.00000 -0.00099 -0.00099 4.93926 R20 2.79827 0.00004 0.00000 0.00001 0.00001 2.79828 R21 2.04422 -0.00004 0.00000 -0.00014 -0.00014 2.04408 R22 2.05029 0.00001 0.00000 0.00002 0.00002 2.05031 R23 2.94845 -0.00004 0.00000 -0.00025 -0.00025 2.94820 R24 2.04420 -0.00006 0.00000 -0.00013 -0.00013 2.04407 R25 2.05032 0.00001 0.00000 0.00000 0.00000 2.05032 R26 2.63470 0.00001 0.00000 -0.00022 -0.00022 2.63448 R27 2.25204 0.00006 0.00000 0.00000 0.00000 2.25203 R28 2.63411 0.00007 0.00000 0.00034 0.00034 2.63445 R29 2.25194 0.00011 0.00000 0.00009 0.00009 2.25203 A1 2.07486 -0.00005 0.00000 0.00011 0.00011 2.07497 A2 2.09545 0.00001 0.00000 -0.00057 -0.00057 2.09488 A3 2.08576 0.00002 0.00000 0.00003 0.00003 2.08579 A4 1.71001 0.00004 0.00000 -0.00141 -0.00140 1.70861 A5 2.15601 -0.00010 0.00000 -0.00173 -0.00174 2.15428 A6 2.07966 0.00001 0.00000 0.00038 0.00038 2.08003 A7 2.09621 -0.00004 0.00000 0.00077 0.00077 2.09698 A8 1.63876 0.00000 0.00000 -0.00019 -0.00020 1.63856 A9 1.45144 0.00002 0.00000 -0.00237 -0.00237 1.44908 A10 1.43886 0.00007 0.00000 0.00244 0.00244 1.44130 A11 2.03567 0.00005 0.00000 -0.00057 -0.00057 2.03510 A12 1.70782 -0.00001 0.00000 0.00092 0.00092 1.70874 A13 2.15341 0.00011 0.00000 0.00103 0.00102 2.15443 A14 2.08055 -0.00009 0.00000 -0.00064 -0.00063 2.07992 A15 2.09830 -0.00003 0.00000 -0.00133 -0.00134 2.09697 A16 1.63761 0.00002 0.00000 0.00113 0.00112 1.63873 A17 1.44643 -0.00001 0.00000 0.00269 0.00269 1.44912 A18 1.44291 -0.00002 0.00000 -0.00151 -0.00151 1.44140 A19 2.03381 0.00011 0.00000 0.00130 0.00131 2.03512 A20 2.07494 0.00005 0.00000 0.00006 0.00005 2.07499 A21 2.08598 -0.00004 0.00000 -0.00020 -0.00019 2.08578 A22 2.09453 0.00000 0.00000 0.00033 0.00033 2.09486 A23 1.87875 -0.00005 0.00000 -0.00047 -0.00049 1.87826 A24 1.64197 0.00010 0.00000 0.00582 0.00583 1.64780 A25 2.21631 -0.00001 0.00000 -0.00070 -0.00069 2.21562 A26 1.32031 0.00002 0.00000 -0.00405 -0.00404 1.31627 A27 2.10357 -0.00003 0.00000 -0.00042 -0.00043 2.10315 A28 2.29669 -0.00007 0.00000 -0.00035 -0.00039 2.29630 A29 1.88809 0.00002 0.00000 -0.00009 -0.00009 1.88800 A30 1.47319 0.00008 0.00000 0.00802 0.00803 1.48122 A31 1.87769 0.00005 0.00000 0.00052 0.00050 1.87820 A32 1.65061 0.00005 0.00000 -0.00292 -0.00291 1.64770 A33 2.21604 0.00003 0.00000 -0.00046 -0.00045 2.21559 A34 2.29613 -0.00004 0.00000 0.00021 0.00017 2.29630 A35 1.88804 -0.00001 0.00000 -0.00009 -0.00008 1.88795 A36 1.31053 0.00000 0.00000 0.00595 0.00596 1.31649 A37 2.10325 -0.00002 0.00000 -0.00004 -0.00005 2.10320 A38 1.48675 0.00003 0.00000 -0.00570 -0.00570 1.48106 A39 1.93066 0.00001 0.00000 0.00055 0.00056 1.93122 A40 1.86528 0.00001 0.00000 -0.00065 -0.00064 1.86464 A41 1.96294 0.00002 0.00000 0.00016 0.00013 1.96307 A42 1.86297 0.00000 0.00000 0.00025 0.00024 1.86321 A43 1.93884 -0.00002 0.00000 -0.00020 -0.00020 1.93865 A44 1.89859 -0.00001 0.00000 -0.00013 -0.00012 1.89847 A45 1.96296 0.00003 0.00000 0.00014 0.00012 1.96308 A46 1.93143 0.00004 0.00000 -0.00023 -0.00022 1.93121 A47 1.86433 -0.00003 0.00000 0.00032 0.00032 1.86466 A48 1.93864 -0.00006 0.00000 -0.00004 -0.00003 1.93861 A49 1.89854 0.00002 0.00000 -0.00007 -0.00006 1.89848 A50 1.86334 0.00000 0.00000 -0.00011 -0.00012 1.86323 A51 1.85220 -0.00006 0.00000 -0.00004 -0.00004 1.85216 A52 2.29257 0.00003 0.00000 -0.00007 -0.00007 2.29250 A53 2.13836 0.00003 0.00000 0.00012 0.00012 2.13847 A54 1.85227 -0.00002 0.00000 -0.00007 -0.00007 1.85219 A55 2.29223 0.00003 0.00000 0.00021 0.00021 2.29245 A56 2.13863 -0.00001 0.00000 -0.00013 -0.00013 2.13850 A57 1.93216 0.00007 0.00000 0.00007 0.00007 1.93223 D1 -1.13178 0.00003 0.00000 0.00068 0.00069 -1.13109 D2 -1.17374 0.00005 0.00000 -0.00300 -0.00299 -1.17673 D3 -2.95213 0.00009 0.00000 0.00123 0.00124 -2.95089 D4 0.60022 0.00004 0.00000 -0.00022 -0.00022 0.60000 D5 1.76059 -0.00005 0.00000 -0.00128 -0.00127 1.75931 D6 1.71863 -0.00003 0.00000 -0.00496 -0.00495 1.71368 D7 -0.05976 0.00002 0.00000 -0.00073 -0.00073 -0.06049 D8 -2.79059 -0.00003 0.00000 -0.00218 -0.00219 -2.79278 D9 0.00354 -0.00005 0.00000 -0.00370 -0.00370 -0.00016 D10 2.89439 -0.00004 0.00000 -0.00281 -0.00281 2.89158 D11 -2.89024 0.00003 0.00000 -0.00166 -0.00166 -2.89190 D12 0.00061 0.00003 0.00000 -0.00077 -0.00077 -0.00016 D13 0.97280 0.00000 0.00000 0.00877 0.00877 0.98157 D14 -0.95653 -0.00004 0.00000 0.00683 0.00682 -0.94971 D15 -1.14155 0.00004 0.00000 0.00825 0.00825 -1.13329 D16 -3.07088 0.00000 0.00000 0.00630 0.00631 -3.06457 D17 -0.57284 -0.00001 0.00000 0.00849 0.00849 -0.56434 D18 -2.75243 0.00002 0.00000 0.00861 0.00862 -2.74381 D19 1.50883 0.00001 0.00000 0.00869 0.00869 1.51752 D20 1.19957 0.00003 0.00000 0.00688 0.00687 1.20644 D21 -0.98003 0.00005 0.00000 0.00700 0.00700 -0.97303 D22 -3.00196 0.00005 0.00000 0.00707 0.00707 -2.99489 D23 1.60102 -0.00009 0.00000 0.00813 0.00812 1.60914 D24 -0.57857 -0.00007 0.00000 0.00825 0.00825 -0.57033 D25 -2.60050 -0.00008 0.00000 0.00833 0.00832 -2.59218 D26 2.96951 -0.00005 0.00000 0.00687 0.00686 2.97637 D27 0.78992 -0.00002 0.00000 0.00699 0.00699 0.79691 D28 -1.23201 -0.00003 0.00000 0.00706 0.00706 -1.22495 D29 1.13049 0.00001 0.00000 0.00102 0.00101 1.13150 D30 -1.75911 0.00001 0.00000 0.00020 0.00019 -1.75891 D31 1.18009 0.00002 0.00000 -0.00299 -0.00300 1.17709 D32 -1.70951 0.00002 0.00000 -0.00381 -0.00381 -1.71332 D33 2.95036 0.00001 0.00000 0.00097 0.00096 2.95133 D34 0.06077 0.00001 0.00000 0.00015 0.00015 0.06092 D35 -0.59931 0.00000 0.00000 -0.00056 -0.00056 -0.59987 D36 2.79428 0.00000 0.00000 -0.00138 -0.00138 2.79290 D37 -0.99014 0.00002 0.00000 0.00869 0.00869 -0.98145 D38 0.94211 0.00003 0.00000 0.00762 0.00763 0.94973 D39 1.12576 -0.00001 0.00000 0.00770 0.00770 1.13346 D40 3.05800 0.00000 0.00000 0.00664 0.00664 3.06464 D41 2.73505 0.00004 0.00000 0.00908 0.00907 2.74412 D42 -1.52652 0.00005 0.00000 0.00929 0.00929 -1.51723 D43 0.55581 0.00004 0.00000 0.00880 0.00880 0.56461 D44 0.96553 0.00004 0.00000 0.00756 0.00756 0.97309 D45 2.98715 0.00005 0.00000 0.00777 0.00778 2.99493 D46 -1.21371 0.00004 0.00000 0.00728 0.00729 -1.20642 D47 0.56128 -0.00007 0.00000 0.00912 0.00913 0.57041 D48 2.58290 -0.00006 0.00000 0.00933 0.00934 2.59224 D49 -1.61796 -0.00006 0.00000 0.00884 0.00886 -1.60911 D50 -0.80409 -0.00002 0.00000 0.00717 0.00717 -0.79692 D51 1.21753 -0.00001 0.00000 0.00738 0.00738 1.22491 D52 -2.98333 -0.00001 0.00000 0.00689 0.00690 -2.97644 D53 0.00990 0.00000 0.00000 -0.01000 -0.01000 -0.00011 D54 1.80045 -0.00006 0.00000 -0.00539 -0.00540 1.79505 D55 -0.00951 -0.00006 0.00000 -0.01500 -0.01500 -0.02450 D56 -1.75418 -0.00007 0.00000 -0.00690 -0.00690 -1.76109 D57 -1.78816 0.00003 0.00000 -0.00690 -0.00690 -1.79506 D58 0.00239 -0.00002 0.00000 -0.00229 -0.00229 0.00010 D59 -1.80756 -0.00002 0.00000 -0.01190 -0.01189 -1.81945 D60 2.73095 -0.00003 0.00000 -0.00380 -0.00380 2.72715 D61 0.03899 -0.00001 0.00000 -0.01482 -0.01482 0.02417 D62 1.82954 -0.00006 0.00000 -0.01021 -0.01022 1.81933 D63 0.01959 -0.00006 0.00000 -0.01982 -0.01982 -0.00023 D64 -1.72509 -0.00007 0.00000 -0.01172 -0.01172 -1.73681 D65 1.76473 0.00009 0.00000 -0.00370 -0.00370 1.76103 D66 -2.72791 0.00004 0.00000 0.00091 0.00091 -2.72700 D67 1.74533 0.00004 0.00000 -0.00870 -0.00870 1.73663 D68 0.00065 0.00002 0.00000 -0.00060 -0.00060 0.00005 D69 1.83429 -0.00004 0.00000 0.00135 0.00134 1.83563 D70 -1.29581 -0.00004 0.00000 0.00052 0.00051 -1.29530 D71 -2.84868 0.00003 0.00000 0.00272 0.00272 -2.84596 D72 0.30440 0.00002 0.00000 0.00189 0.00189 0.30630 D73 -0.08689 -0.00002 0.00000 -0.00032 -0.00031 -0.08720 D74 3.06619 -0.00002 0.00000 -0.00115 -0.00114 3.06505 D75 2.21794 -0.00006 0.00000 0.00213 0.00213 2.22006 D76 -0.91216 -0.00006 0.00000 0.00130 0.00130 -0.91086 D77 -1.83745 -0.00009 0.00000 0.00186 0.00187 -1.83559 D78 1.29298 -0.00004 0.00000 0.00241 0.00242 1.29540 D79 0.08585 -0.00002 0.00000 0.00129 0.00128 0.08713 D80 -3.06691 0.00003 0.00000 0.00185 0.00184 -3.06507 D81 2.84603 -0.00002 0.00000 -0.00022 -0.00022 2.84581 D82 -0.30672 0.00003 0.00000 0.00034 0.00034 -0.30638 D83 -2.22326 0.00001 0.00000 0.00318 0.00319 -2.22007 D84 0.90717 0.00006 0.00000 0.00374 0.00375 0.91092 D85 0.01152 -0.00004 0.00000 -0.01173 -0.01173 -0.00021 D86 2.18715 -0.00001 0.00000 -0.01195 -0.01196 2.17519 D87 -2.05008 -0.00003 0.00000 -0.01216 -0.01216 -2.06224 D88 -2.16323 -0.00005 0.00000 -0.01242 -0.01241 -2.17564 D89 0.01240 -0.00002 0.00000 -0.01264 -0.01264 -0.00024 D90 2.05836 -0.00004 0.00000 -0.01285 -0.01284 2.04551 D91 2.07432 -0.00003 0.00000 -0.01253 -0.01252 2.06179 D92 -2.03324 0.00000 0.00000 -0.01275 -0.01275 -2.04599 D93 0.01272 -0.00002 0.00000 -0.01295 -0.01295 -0.00024 D94 0.14485 0.00002 0.00000 0.00118 0.00117 0.14603 D95 -3.00697 0.00002 0.00000 0.00192 0.00191 -3.00506 D96 -0.14447 -0.00001 0.00000 -0.00154 -0.00154 -0.14600 D97 3.00707 -0.00005 0.00000 -0.00204 -0.00203 3.00503 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.024483 0.001800 NO RMS Displacement 0.006119 0.001200 NO Predicted change in Energy=-6.243576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947065 -0.784116 1.488817 2 6 0 1.367314 -1.446760 0.364928 3 6 0 1.368007 1.273773 0.364061 4 6 0 0.947333 0.612086 1.488318 5 1 0 0.414161 -1.311820 2.255052 6 1 0 0.414509 1.140540 2.254093 7 6 0 -0.252655 -0.771248 -1.012968 8 1 0 0.140570 -1.411829 -1.767604 9 6 0 -0.252127 0.598878 -1.013403 10 1 0 0.141521 1.238642 -1.768498 11 1 0 1.206819 2.332981 0.288916 12 1 0 1.205413 -2.505841 0.290260 13 6 0 2.479065 0.693005 -0.491310 14 1 0 2.427278 1.081764 -1.499384 15 1 0 3.415678 1.041991 -0.069244 16 6 0 2.478559 -0.867114 -0.490940 17 1 0 2.426279 -1.256280 -1.498830 18 1 0 3.415048 -1.216515 -0.068930 19 6 0 -1.350522 -1.232414 -0.132779 20 6 0 -1.349618 1.061387 -0.133440 21 8 0 -1.888753 -0.085123 0.448226 22 8 0 -1.758531 2.154684 0.106752 23 8 0 -1.760305 -2.325242 0.108087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370705 0.000000 3 C 2.382683 2.720534 0.000000 4 C 1.396203 2.382695 1.370674 0.000000 5 H 1.072182 2.121151 3.342299 2.138591 0.000000 6 H 2.138589 3.342290 2.121115 1.072183 2.452360 7 C 2.774603 2.231415 2.950401 3.100003 3.378879 8 H 3.413024 2.460450 3.641848 3.917668 4.033189 9 C 3.100297 2.950767 2.231082 2.774434 3.844152 10 H 3.917978 3.642178 2.460348 3.413027 4.771598 11 H 3.350153 3.783911 1.074034 2.113616 4.216464 12 H 2.113674 1.073983 3.783830 3.350137 2.431496 13 C 2.906856 2.558853 1.517696 2.504331 3.978148 14 H 3.821241 3.315512 2.152057 3.367075 4.886479 15 H 3.443293 3.252412 2.105809 2.950176 4.466753 16 C 2.504356 1.517684 2.558858 2.906914 3.464098 17 H 3.367053 2.152041 3.315339 3.821141 4.259499 18 H 2.950336 2.105815 3.252598 3.443605 3.796748 19 C 2.847710 2.771334 3.730715 3.363076 2.970211 20 C 3.363383 3.731071 2.770938 2.847446 3.801042 21 O 3.100529 3.530293 3.529897 3.100206 3.173770 22 O 4.226926 4.775769 3.258443 3.407350 4.620870 23 O 3.407541 3.258788 4.775434 4.226611 3.219439 6 7 8 9 10 6 H 0.000000 7 C 3.843661 0.000000 8 H 4.771129 1.065103 0.000000 9 C 3.378510 1.370126 2.183111 0.000000 10 H 4.033036 2.183084 2.650471 1.065094 0.000000 11 H 2.431376 3.668951 4.403380 2.613746 2.562301 12 H 4.216427 2.614034 2.562334 3.669229 4.403578 13 C 3.464090 3.143001 3.395263 2.782239 2.719015 14 H 4.259493 3.294282 3.393963 2.765605 2.306885 15 H 3.796659 4.199418 4.430800 3.813211 3.694082 16 C 3.978214 2.782307 2.718966 3.143048 3.395307 17 H 4.886347 2.765502 2.306708 3.294103 3.393741 18 H 4.467144 3.813333 3.694028 4.199507 4.430836 19 C 3.800448 1.480784 2.219954 2.309892 3.317814 20 C 2.969633 2.309859 3.317822 1.480788 2.219984 21 O 3.173078 2.298406 3.284539 2.298425 3.284544 22 O 3.218954 3.475991 4.454190 2.438141 2.822391 23 O 4.620260 2.438170 2.822386 3.476035 4.454187 11 12 13 14 15 11 H 0.000000 12 H 4.838822 0.000000 13 C 2.217405 3.530673 0.000000 14 H 2.500616 4.191264 1.081679 0.000000 15 H 2.583407 4.195429 1.084977 1.738913 0.000000 16 C 3.530738 2.217340 1.560119 2.194930 2.168110 17 H 4.191171 2.500551 2.194902 2.338045 2.881784 18 H 4.195623 2.583382 2.168118 2.881662 2.258506 19 C 4.407932 2.886759 4.301340 4.636249 5.281441 20 C 2.886296 4.408266 3.862977 4.016362 4.765767 21 O 3.931307 3.931753 4.534980 4.876775 5.447490 22 O 2.976285 5.526222 4.522323 4.609970 5.295422 23 O 5.525899 2.976791 5.238449 5.632718 6.177419 16 17 18 19 20 16 C 0.000000 17 H 1.081677 0.000000 18 H 1.084981 1.738924 0.000000 19 C 3.863106 4.016328 4.766024 0.000000 20 C 4.301379 4.636083 5.281575 2.293801 0.000000 21 O 4.535081 4.876693 5.447733 1.394107 1.394090 22 O 5.238457 5.632513 6.177521 3.419983 1.191722 23 O 4.522493 4.610027 5.295742 1.191726 3.419978 21 22 23 21 O 0.000000 22 O 2.269427 0.000000 23 O 2.269432 4.479927 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 -0.817326 0.698178 1.433718 2 6 0 -1.254454 1.360252 0.315949 3 6 0 -1.253901 -1.360281 0.315987 4 6 0 -0.816955 -0.698025 1.433682 5 1 0 -0.273394 1.226383 2.191816 6 1 0 -0.272621 -1.225977 2.191668 7 6 0 0.345275 0.685019 -1.085529 8 1 0 -0.059362 1.325167 -1.834478 9 6 0 0.345375 -0.685107 -1.085506 10 1 0 -0.059100 -1.325304 -1.834487 11 1 0 -1.093352 -2.419440 0.238815 12 1 0 -1.094165 2.419382 0.238546 13 6 0 -2.377755 -0.780308 -0.523052 14 1 0 -2.340700 -1.169383 -1.531654 15 1 0 -3.307862 -1.129582 -0.087068 16 6 0 -2.377965 0.779811 -0.523203 17 1 0 -2.340774 1.168662 -1.531883 18 1 0 -3.308273 1.128925 -0.087506 19 6 0 1.455824 1.146984 -0.221822 20 6 0 1.455971 -1.146817 -0.221715 21 8 0 2.003118 0.000134 0.351537 22 8 0 1.868897 -2.239847 0.012763 23 8 0 1.868619 2.240079 0.012598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366602 0.8949264 0.6724626 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6737466209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368149 A.U. after 11 cycles Convg = 0.8714D-08 -V/T = 2.0019 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 0.000056948 -0.000071286 -0.000001060 2 6 0.000000508 0.000058683 0.000051946 3 6 0.000019276 0.000014808 0.000040345 4 6 0.000071361 0.000052254 0.000033855 5 1 -0.000028133 0.000005742 -0.000010811 6 1 -0.000015934 -0.000006759 -0.000002780 7 6 -0.000031740 0.000025297 -0.000069842 8 1 -0.000024535 0.000013560 0.000011472 9 6 -0.000026092 -0.000066436 -0.000042397 10 1 -0.000019006 -0.000003796 0.000011126 11 1 -0.000016253 -0.000008559 -0.000011358 12 1 -0.000017542 -0.000029137 0.000001811 13 6 0.000000628 0.000015200 0.000010160 14 1 0.000001017 0.000000402 0.000002339 15 1 0.000004424 0.000003219 0.000000708 16 6 0.000000805 -0.000007418 -0.000002223 17 1 0.000003901 -0.000005973 0.000002310 18 1 0.000002053 -0.000002650 -0.000001309 19 6 0.000013485 -0.000010425 -0.000009532 20 6 -0.000007657 0.000014100 -0.000026385 21 8 0.000031191 0.000001405 0.000009890 22 8 -0.000010467 0.000019464 0.000004801 23 8 -0.000008239 -0.000011694 -0.000003065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071361 RMS 0.000026099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045126 RMS 0.000010050 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 15 21 22 29 30 33 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 --- -0.04367 0.00056 0.00309 0.00748 0.01137 Eigenvalues --- 0.01229 0.01330 0.01444 0.01610 0.01758 Eigenvalues --- 0.01919 0.02040 0.02439 0.02575 0.03052 Eigenvalues --- 0.03498 0.03685 0.03753 0.04016 0.04262 Eigenvalues --- 0.04700 0.04785 0.05982 0.06704 0.06864 Eigenvalues --- 0.07256 0.07348 0.07771 0.08523 0.08574 Eigenvalues --- 0.08894 0.11936 0.12103 0.12314 0.12428 Eigenvalues --- 0.15384 0.16344 0.19566 0.20177 0.22072 Eigenvalues --- 0.23730 0.24087 0.24299 0.24736 0.26249 Eigenvalues --- 0.26573 0.28648 0.29360 0.29709 0.30515 Eigenvalues --- 0.30541 0.30777 0.30891 0.33533 0.35269 Eigenvalues --- 0.35288 0.37387 0.41351 0.43083 0.45895 Eigenvalues --- 0.56587 0.85620 0.87041 Eigenvectors required to have negative eigenvalues: R4 R9 R16 R19 R5 1 -0.43740 -0.42183 -0.26988 -0.23710 -0.21315 R10 D66 D60 D8 D36 1 -0.19021 0.14828 -0.14419 0.13005 -0.12569 RFO step: Lambda0=9.123753191D-08 Lambda=-1.73221072D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59026 -0.00003 0.00000 0.00005 0.00005 2.59031 R2 2.63844 0.00004 0.00000 -0.00004 -0.00004 2.63840 R3 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R4 4.21676 0.00003 0.00000 -0.00066 -0.00066 4.21610 R5 4.64958 0.00002 0.00000 0.00003 0.00003 4.64961 R6 2.02953 0.00002 0.00000 0.00007 0.00007 2.02960 R7 2.86801 0.00000 0.00000 0.00005 0.00005 2.86806 R8 2.59020 0.00000 0.00000 0.00014 0.00014 2.59034 R9 4.21613 0.00005 0.00000 -0.00028 -0.00028 4.21585 R10 4.64938 0.00002 0.00000 0.00010 0.00010 4.64949 R11 2.02963 -0.00001 0.00000 -0.00005 -0.00005 2.02958 R12 2.86803 0.00000 0.00000 0.00003 0.00003 2.86806 R13 2.02613 0.00000 0.00000 0.00000 0.00000 2.02614 R14 2.01275 -0.00004 0.00000 -0.00003 -0.00003 2.01272 R15 2.58916 -0.00002 0.00000 0.00007 0.00007 2.58923 R16 4.93981 0.00002 0.00000 -0.00071 -0.00071 4.93910 R17 2.79828 -0.00001 0.00000 -0.00002 -0.00002 2.79826 R18 2.01274 -0.00003 0.00000 -0.00006 -0.00006 2.01268 R19 4.93926 0.00001 0.00000 -0.00055 -0.00055 4.93871 R20 2.79828 0.00000 0.00000 -0.00002 -0.00002 2.79827 R21 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04406 R22 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R23 2.94820 0.00001 0.00000 0.00006 0.00006 2.94826 R24 2.04407 0.00000 0.00000 -0.00001 -0.00001 2.04406 R25 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R26 2.63448 0.00000 0.00000 0.00001 0.00001 2.63449 R27 2.25203 0.00001 0.00000 0.00001 0.00001 2.25204 R28 2.63445 0.00000 0.00000 0.00002 0.00002 2.63447 R29 2.25203 0.00002 0.00000 0.00002 0.00002 2.25205 A1 2.07497 0.00000 0.00000 -0.00005 -0.00005 2.07491 A2 2.09488 0.00000 0.00000 0.00000 0.00000 2.09487 A3 2.08579 -0.00001 0.00000 -0.00001 -0.00001 2.08578 A4 1.70861 0.00002 0.00000 0.00032 0.00032 1.70893 A5 2.15428 0.00001 0.00000 0.00030 0.00030 2.15458 A6 2.08003 -0.00001 0.00000 -0.00013 -0.00013 2.07990 A7 2.09698 0.00000 0.00000 -0.00006 -0.00006 2.09692 A8 1.63856 0.00000 0.00000 0.00016 0.00016 1.63872 A9 1.44908 -0.00001 0.00000 -0.00008 -0.00008 1.44900 A10 1.44130 0.00000 0.00000 0.00018 0.00018 1.44148 A11 2.03510 0.00001 0.00000 0.00004 0.00004 2.03513 A12 1.70874 0.00001 0.00000 0.00026 0.00026 1.70900 A13 2.15443 0.00001 0.00000 0.00024 0.00024 2.15466 A14 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A15 2.09697 0.00000 0.00000 -0.00011 -0.00011 2.09686 A16 1.63873 0.00000 0.00000 0.00005 0.00005 1.63878 A17 1.44912 -0.00001 0.00000 -0.00013 -0.00013 1.44899 A18 1.44140 0.00000 0.00000 0.00006 0.00006 1.44145 A19 2.03512 0.00000 0.00000 0.00001 0.00001 2.03513 A20 2.07499 -0.00001 0.00000 -0.00009 -0.00009 2.07490 A21 2.08578 0.00000 0.00000 -0.00004 -0.00004 2.08575 A22 2.09486 0.00001 0.00000 0.00005 0.00005 2.09491 A23 1.87826 0.00000 0.00000 -0.00010 -0.00010 1.87816 A24 1.64780 0.00000 0.00000 0.00000 0.00000 1.64780 A25 2.21562 0.00000 0.00000 -0.00002 -0.00002 2.21560 A26 1.31627 0.00000 0.00000 0.00028 0.00028 1.31655 A27 2.10315 -0.00001 0.00000 -0.00006 -0.00006 2.10309 A28 2.29630 0.00000 0.00000 -0.00002 -0.00002 2.29628 A29 1.88800 0.00001 0.00000 -0.00004 -0.00004 1.88795 A30 1.48122 -0.00001 0.00000 -0.00004 -0.00004 1.48119 A31 1.87820 0.00000 0.00000 0.00009 0.00009 1.87829 A32 1.64770 0.00000 0.00000 0.00001 0.00001 1.64771 A33 2.21559 0.00001 0.00000 -0.00005 -0.00005 2.21553 A34 2.29630 0.00000 0.00000 0.00014 0.00014 2.29644 A35 1.88795 0.00001 0.00000 0.00004 0.00004 1.88799 A36 1.31649 0.00000 0.00000 0.00017 0.00017 1.31666 A37 2.10320 -0.00002 0.00000 -0.00013 -0.00013 2.10307 A38 1.48106 0.00000 0.00000 -0.00005 -0.00005 1.48101 A39 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A40 1.86464 0.00000 0.00000 0.00004 0.00004 1.86468 A41 1.96307 0.00000 0.00000 -0.00007 -0.00007 1.96300 A42 1.86321 0.00000 0.00000 0.00003 0.00003 1.86324 A43 1.93865 -0.00001 0.00000 -0.00003 -0.00003 1.93862 A44 1.89847 0.00001 0.00000 0.00002 0.00002 1.89849 A45 1.96308 0.00000 0.00000 -0.00007 -0.00007 1.96301 A46 1.93121 0.00000 0.00000 0.00002 0.00002 1.93123 A47 1.86466 0.00000 0.00000 0.00001 0.00001 1.86467 A48 1.93861 0.00000 0.00000 0.00002 0.00002 1.93863 A49 1.89848 0.00001 0.00000 0.00002 0.00002 1.89849 A50 1.86323 0.00000 0.00000 0.00000 0.00000 1.86322 A51 1.85216 -0.00001 0.00000 -0.00001 -0.00001 1.85215 A52 2.29250 0.00000 0.00000 0.00001 0.00001 2.29251 A53 2.13847 0.00001 0.00000 0.00001 0.00001 2.13848 A54 1.85219 -0.00002 0.00000 -0.00007 -0.00007 1.85212 A55 2.29245 0.00001 0.00000 0.00006 0.00006 2.29251 A56 2.13850 0.00001 0.00000 0.00001 0.00001 2.13850 A57 1.93223 0.00001 0.00000 0.00002 0.00002 1.93225 D1 -1.13109 0.00000 0.00000 -0.00006 -0.00006 -1.13115 D2 -1.17673 0.00000 0.00000 -0.00012 -0.00012 -1.17685 D3 -2.95089 0.00001 0.00000 -0.00012 -0.00012 -2.95101 D4 0.60000 0.00001 0.00000 0.00030 0.00030 0.60031 D5 1.75931 -0.00001 0.00000 -0.00037 -0.00037 1.75895 D6 1.71368 -0.00001 0.00000 -0.00042 -0.00042 1.71325 D7 -0.06049 0.00000 0.00000 -0.00043 -0.00043 -0.06091 D8 -2.79278 0.00000 0.00000 0.00000 0.00000 -2.79278 D9 -0.00016 0.00000 0.00000 0.00018 0.00018 0.00001 D10 2.89158 -0.00001 0.00000 -0.00016 -0.00016 2.89142 D11 -2.89190 0.00002 0.00000 0.00048 0.00048 -2.89142 D12 -0.00016 0.00000 0.00000 0.00014 0.00014 -0.00002 D13 0.98157 0.00000 0.00000 0.00000 0.00000 0.98157 D14 -0.94971 -0.00001 0.00000 0.00007 0.00007 -0.94964 D15 -1.13329 0.00000 0.00000 -0.00002 -0.00002 -1.13332 D16 -3.06457 -0.00001 0.00000 0.00004 0.00004 -3.06453 D17 -0.56434 -0.00002 0.00000 -0.00037 -0.00037 -0.56472 D18 -2.74381 -0.00001 0.00000 -0.00037 -0.00037 -2.74418 D19 1.51752 -0.00001 0.00000 -0.00038 -0.00038 1.51714 D20 1.20644 0.00001 0.00000 0.00008 0.00008 1.20652 D21 -0.97303 0.00001 0.00000 0.00009 0.00009 -0.97294 D22 -2.99489 0.00001 0.00000 0.00007 0.00007 -2.99481 D23 1.60914 0.00000 0.00000 0.00008 0.00008 1.60922 D24 -0.57033 0.00000 0.00000 0.00009 0.00009 -0.57024 D25 -2.59218 0.00000 0.00000 0.00007 0.00007 -2.59211 D26 2.97637 -0.00001 0.00000 0.00008 0.00008 2.97645 D27 0.79691 -0.00001 0.00000 0.00009 0.00009 0.79699 D28 -1.22495 -0.00001 0.00000 0.00007 0.00007 -1.22488 D29 1.13150 -0.00001 0.00000 -0.00037 -0.00037 1.13113 D30 -1.75891 0.00001 0.00000 -0.00002 -0.00002 -1.75893 D31 1.17709 -0.00001 0.00000 -0.00040 -0.00040 1.17669 D32 -1.71332 0.00001 0.00000 -0.00005 -0.00005 -1.71337 D33 2.95133 -0.00002 0.00000 -0.00039 -0.00039 2.95094 D34 0.06092 0.00000 0.00000 -0.00004 -0.00004 0.06088 D35 -0.59987 -0.00002 0.00000 -0.00057 -0.00057 -0.60044 D36 2.79290 0.00000 0.00000 -0.00021 -0.00021 2.79269 D37 -0.98145 0.00000 0.00000 0.00011 0.00011 -0.98134 D38 0.94973 0.00001 0.00000 0.00017 0.00017 0.94991 D39 1.13346 0.00000 0.00000 0.00005 0.00005 1.13351 D40 3.06464 0.00001 0.00000 0.00012 0.00012 3.06476 D41 2.74412 0.00001 0.00000 0.00037 0.00037 2.74450 D42 -1.51723 0.00001 0.00000 0.00043 0.00043 -1.51680 D43 0.56461 0.00001 0.00000 0.00045 0.00045 0.56506 D44 0.97309 -0.00001 0.00000 0.00006 0.00006 0.97315 D45 2.99493 -0.00001 0.00000 0.00012 0.00012 2.99505 D46 -1.20642 0.00000 0.00000 0.00013 0.00013 -1.20629 D47 0.57041 0.00000 0.00000 0.00008 0.00008 0.57049 D48 2.59224 0.00000 0.00000 0.00014 0.00014 2.59238 D49 -1.60911 0.00001 0.00000 0.00016 0.00016 -1.60895 D50 -0.79692 0.00001 0.00000 0.00020 0.00020 -0.79672 D51 1.22491 0.00001 0.00000 0.00027 0.00027 1.22518 D52 -2.97644 0.00002 0.00000 0.00028 0.00028 -2.97616 D53 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D54 1.79505 0.00000 0.00000 0.00031 0.00031 1.79536 D55 -0.02450 0.00000 0.00000 -0.00005 -0.00005 -0.02455 D56 -1.76109 0.00000 0.00000 -0.00008 -0.00008 -1.76117 D57 -1.79506 0.00000 0.00000 -0.00040 -0.00040 -1.79545 D58 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D59 -1.81945 0.00000 0.00000 -0.00043 -0.00043 -1.81988 D60 2.72715 0.00000 0.00000 -0.00046 -0.00046 2.72669 D61 0.02417 0.00001 0.00000 0.00003 0.00003 0.02420 D62 1.81933 0.00000 0.00000 0.00036 0.00036 1.81969 D63 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D64 -1.73681 0.00000 0.00000 -0.00004 -0.00004 -1.73685 D65 1.76103 0.00000 0.00000 -0.00008 -0.00008 1.76095 D66 -2.72700 0.00000 0.00000 0.00026 0.00026 -2.72675 D67 1.73663 0.00000 0.00000 -0.00011 -0.00011 1.73652 D68 0.00005 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D69 1.83563 0.00000 0.00000 -0.00024 -0.00024 1.83539 D70 -1.29530 0.00000 0.00000 -0.00018 -0.00018 -1.29547 D71 -2.84596 0.00000 0.00000 0.00017 0.00017 -2.84580 D72 0.30630 0.00000 0.00000 0.00023 0.00023 0.30653 D73 -0.08720 0.00000 0.00000 -0.00012 -0.00012 -0.08732 D74 3.06505 0.00000 0.00000 -0.00006 -0.00006 3.06500 D75 2.22006 0.00000 0.00000 -0.00016 -0.00016 2.21990 D76 -0.91086 0.00000 0.00000 -0.00010 -0.00010 -0.91096 D77 -1.83559 0.00000 0.00000 0.00024 0.00024 -1.83535 D78 1.29540 0.00000 0.00000 0.00014 0.00014 1.29555 D79 0.08713 0.00001 0.00000 0.00035 0.00035 0.08748 D80 -3.06507 0.00000 0.00000 0.00025 0.00025 -3.06481 D81 2.84581 0.00001 0.00000 0.00000 0.00000 2.84582 D82 -0.30638 0.00000 0.00000 -0.00009 -0.00009 -0.30648 D83 -2.22007 0.00001 0.00000 0.00021 0.00021 -2.21986 D84 0.91092 0.00000 0.00000 0.00012 0.00012 0.91104 D85 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D86 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 D87 -2.06224 0.00000 0.00000 0.00001 0.00001 -2.06223 D88 -2.17564 0.00000 0.00000 0.00005 0.00005 -2.17559 D89 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D90 2.04551 0.00000 0.00000 0.00007 0.00007 2.04558 D91 2.06179 0.00000 0.00000 0.00002 0.00002 2.06181 D92 -2.04599 0.00000 0.00000 0.00001 0.00001 -2.04598 D93 -0.00024 0.00000 0.00000 0.00003 0.00003 -0.00021 D94 0.14603 0.00001 0.00000 0.00036 0.00036 0.14638 D95 -3.00506 0.00001 0.00000 0.00030 0.00030 -3.00476 D96 -0.14600 -0.00001 0.00000 -0.00044 -0.00044 -0.14644 D97 3.00503 0.00000 0.00000 -0.00035 -0.00035 3.00468 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.099010D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2314 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4604 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3707 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2311 -DE/DX = 0.0 ! ! R10 R(3,10) 2.4603 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3701 -DE/DX = 0.0 ! ! R16 R(7,12) 2.614 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R19 R(9,11) 2.6137 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R22 R(13,15) 1.085 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5601 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R25 R(16,18) 1.085 -DE/DX = 0.0 ! ! R26 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R27 R(19,23) 1.1917 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R29 R(20,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8868 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0276 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5069 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.8962 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.4309 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.1772 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1481 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.8828 -DE/DX = 0.0 ! ! A9 A(8,2,12) 83.026 -DE/DX = 0.0 ! ! A10 A(8,2,16) 82.5806 -DE/DX = 0.0 ! ! A11 A(12,2,16) 116.6026 -DE/DX = 0.0 ! ! A12 A(4,3,9) 97.9036 -DE/DX = 0.0 ! ! A13 A(4,3,10) 123.4395 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.1704 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.1473 -DE/DX = 0.0 ! ! A16 A(9,3,13) 93.8925 -DE/DX = 0.0 ! ! A17 A(10,3,11) 83.0285 -DE/DX = 0.0 ! ! A18 A(10,3,13) 82.586 -DE/DX = 0.0 ! ! A19 A(11,3,13) 116.6037 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.8879 -DE/DX = 0.0 ! ! A21 A(1,4,6) 119.5067 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.0268 -DE/DX = 0.0 ! ! A23 A(2,7,9) 107.6165 -DE/DX = 0.0 ! ! A24 A(2,7,19) 94.4118 -DE/DX = 0.0 ! ! A25 A(8,7,9) 126.9458 -DE/DX = 0.0 ! ! A26 A(8,7,12) 75.4166 -DE/DX = 0.0 ! ! A27 A(8,7,19) 120.5014 -DE/DX = 0.0 ! ! A28 A(9,7,12) 131.5683 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.1742 -DE/DX = 0.0 ! ! A30 A(12,7,19) 84.8678 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.6127 -DE/DX = 0.0 ! ! A32 A(3,9,20) 94.4062 -DE/DX = 0.0 ! ! A33 A(7,9,10) 126.9438 -DE/DX = 0.0 ! ! A34 A(7,9,11) 131.5682 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.1717 -DE/DX = 0.0 ! ! A36 A(10,9,11) 75.4293 -DE/DX = 0.0 ! ! A37 A(10,9,20) 120.5045 -DE/DX = 0.0 ! ! A38 A(11,9,20) 84.8585 -DE/DX = 0.0 ! ! A39 A(3,13,14) 110.6505 -DE/DX = 0.0 ! ! A40 A(3,13,15) 106.836 -DE/DX = 0.0 ! ! A41 A(3,13,16) 112.4758 -DE/DX = 0.0 ! ! A42 A(14,13,15) 106.7541 -DE/DX = 0.0 ! ! A43 A(14,13,16) 111.0762 -DE/DX = 0.0 ! ! A44 A(15,13,16) 108.7743 -DE/DX = 0.0 ! ! A45 A(2,16,13) 112.4762 -DE/DX = 0.0 ! ! A46 A(2,16,17) 110.6503 -DE/DX = 0.0 ! ! A47 A(2,16,18) 106.837 -DE/DX = 0.0 ! ! A48 A(13,16,17) 111.0741 -DE/DX = 0.0 ! ! A49 A(13,16,18) 108.7746 -DE/DX = 0.0 ! ! A50 A(17,16,18) 106.755 -DE/DX = 0.0 ! ! A51 A(7,19,21) 106.121 -DE/DX = 0.0 ! ! A52 A(7,19,23) 131.3507 -DE/DX = 0.0 ! ! A53 A(21,19,23) 122.5255 -DE/DX = 0.0 ! ! A54 A(9,20,21) 106.1229 -DE/DX = 0.0 ! ! A55 A(9,20,22) 131.3475 -DE/DX = 0.0 ! ! A56 A(21,20,22) 122.5267 -DE/DX = 0.0 ! ! A57 A(19,21,20) 110.7085 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8068 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -67.4216 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.0736 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.3776 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 100.8012 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 98.1865 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -3.4656 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -160.0144 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.6751 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.6936 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0091 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 56.2401 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -54.4141 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -64.933 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) -175.5871 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.3346 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -157.2088 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 86.9473 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 69.1237 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -55.7505 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -171.5945 -DE/DX = 0.0 ! ! D23 D(8,2,16,13) 92.1969 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) -32.6772 -DE/DX = 0.0 ! ! D25 D(8,2,16,18) -148.5212 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5337 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6595 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.1845 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8301 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7783 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 67.4424 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -98.166 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) 169.0987 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 3.4903 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -34.37 -DE/DX = 0.0 ! ! D36 D(13,3,4,6) 160.0216 -DE/DX = 0.0 ! ! D37 D(4,3,9,7) -56.233 -DE/DX = 0.0 ! ! D38 D(4,3,9,20) 54.4156 -DE/DX = 0.0 ! ! D39 D(13,3,9,7) 64.9424 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) 175.591 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 157.2267 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -86.9308 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.3498 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 55.7541 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 171.5966 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -69.1228 -DE/DX = 0.0 ! ! D47 D(10,3,13,14) 32.6819 -DE/DX = 0.0 ! ! D48 D(10,3,13,15) 148.5244 -DE/DX = 0.0 ! ! D49 D(10,3,13,16) -92.195 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6603 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.1822 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5372 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0061 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8489 -DE/DX = 0.0 ! ! D55 D(2,7,9,11) -1.404 -DE/DX = 0.0 ! ! D56 D(2,7,9,20) -100.9028 -DE/DX = 0.0 ! ! D57 D(8,7,9,3) -102.8492 -DE/DX = 0.0 ! ! D58 D(8,7,9,10) 0.0058 -DE/DX = 0.0 ! ! D59 D(8,7,9,11) -104.2471 -DE/DX = 0.0 ! ! D60 D(8,7,9,20) 156.2541 -DE/DX = 0.0 ! ! D61 D(12,7,9,3) 1.3848 -DE/DX = 0.0 ! ! D62 D(12,7,9,10) 104.2398 -DE/DX = 0.0 ! ! D63 D(12,7,9,11) -0.0131 -DE/DX = 0.0 ! ! D64 D(12,7,9,20) -99.5119 -DE/DX = 0.0 ! ! D65 D(19,7,9,3) 100.8994 -DE/DX = 0.0 ! ! D66 D(19,7,9,10) -156.2456 -DE/DX = 0.0 ! ! D67 D(19,7,9,11) 99.5015 -DE/DX = 0.0 ! ! D68 D(19,7,9,20) 0.0027 -DE/DX = 0.0 ! ! D69 D(2,7,19,21) 105.1738 -DE/DX = 0.0 ! ! D70 D(2,7,19,23) -74.2152 -DE/DX = 0.0 ! ! D71 D(8,7,19,21) -163.0616 -DE/DX = 0.0 ! ! D72 D(8,7,19,23) 17.5495 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) -4.9965 -DE/DX = 0.0 ! ! D74 D(9,7,19,23) 175.6146 -DE/DX = 0.0 ! ! D75 D(12,7,19,21) 127.2003 -DE/DX = 0.0 ! ! D76 D(12,7,19,23) -52.1887 -DE/DX = 0.0 ! ! D77 D(3,9,20,21) -105.1713 -DE/DX = 0.0 ! ! D78 D(3,9,20,22) 74.2211 -DE/DX = 0.0 ! ! D79 D(7,9,20,21) 4.9922 -DE/DX = 0.0 ! ! D80 D(7,9,20,22) -175.6155 -DE/DX = 0.0 ! ! D81 D(10,9,20,21) 163.0531 -DE/DX = 0.0 ! ! D82 D(10,9,20,22) -17.5545 -DE/DX = 0.0 ! ! D83 D(11,9,20,21) -127.2006 -DE/DX = 0.0 ! ! D84 D(11,9,20,22) 52.1917 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.0119 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.6295 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.1576 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.655 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) -0.0136 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 117.1992 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.1321 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -117.2265 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0136 -DE/DX = 0.0 ! ! D94 D(7,19,21,20) 8.3667 -DE/DX = 0.0 ! ! D95 D(23,19,21,20) -172.1773 -DE/DX = 0.0 ! ! D96 D(9,20,21,19) -8.3653 -DE/DX = 0.0 ! ! D97 D(22,20,21,19) 172.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947065 -0.784116 1.488817 2 6 0 1.367314 -1.446760 0.364928 3 6 0 1.368007 1.273773 0.364061 4 6 0 0.947333 0.612086 1.488318 5 1 0 0.414161 -1.311820 2.255052 6 1 0 0.414509 1.140540 2.254093 7 6 0 -0.252655 -0.771248 -1.012968 8 1 0 0.140570 -1.411829 -1.767604 9 6 0 -0.252127 0.598878 -1.013403 10 1 0 0.141521 1.238642 -1.768498 11 1 0 1.206819 2.332981 0.288916 12 1 0 1.205413 -2.505841 0.290260 13 6 0 2.479065 0.693005 -0.491310 14 1 0 2.427278 1.081764 -1.499384 15 1 0 3.415678 1.041991 -0.069244 16 6 0 2.478559 -0.867114 -0.490940 17 1 0 2.426279 -1.256280 -1.498830 18 1 0 3.415048 -1.216515 -0.068930 19 6 0 -1.350522 -1.232414 -0.132779 20 6 0 -1.349618 1.061387 -0.133440 21 8 0 -1.888753 -0.085123 0.448226 22 8 0 -1.758531 2.154684 0.106752 23 8 0 -1.760305 -2.325242 0.108087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370705 0.000000 3 C 2.382683 2.720534 0.000000 4 C 1.396203 2.382695 1.370674 0.000000 5 H 1.072182 2.121151 3.342299 2.138591 0.000000 6 H 2.138589 3.342290 2.121115 1.072183 2.452360 7 C 2.774603 2.231415 2.950401 3.100003 3.378879 8 H 3.413024 2.460450 3.641848 3.917668 4.033189 9 C 3.100297 2.950767 2.231082 2.774434 3.844152 10 H 3.917978 3.642178 2.460348 3.413027 4.771598 11 H 3.350153 3.783911 1.074034 2.113616 4.216464 12 H 2.113674 1.073983 3.783830 3.350137 2.431496 13 C 2.906856 2.558853 1.517696 2.504331 3.978148 14 H 3.821241 3.315512 2.152057 3.367075 4.886479 15 H 3.443293 3.252412 2.105809 2.950176 4.466753 16 C 2.504356 1.517684 2.558858 2.906914 3.464098 17 H 3.367053 2.152041 3.315339 3.821141 4.259499 18 H 2.950336 2.105815 3.252598 3.443605 3.796748 19 C 2.847710 2.771334 3.730715 3.363076 2.970211 20 C 3.363383 3.731071 2.770938 2.847446 3.801042 21 O 3.100529 3.530293 3.529897 3.100206 3.173770 22 O 4.226926 4.775769 3.258443 3.407350 4.620870 23 O 3.407541 3.258788 4.775434 4.226611 3.219439 6 7 8 9 10 6 H 0.000000 7 C 3.843661 0.000000 8 H 4.771129 1.065103 0.000000 9 C 3.378510 1.370126 2.183111 0.000000 10 H 4.033036 2.183084 2.650471 1.065094 0.000000 11 H 2.431376 3.668951 4.403380 2.613746 2.562301 12 H 4.216427 2.614034 2.562334 3.669229 4.403578 13 C 3.464090 3.143001 3.395263 2.782239 2.719015 14 H 4.259493 3.294282 3.393963 2.765605 2.306885 15 H 3.796659 4.199418 4.430800 3.813211 3.694082 16 C 3.978214 2.782307 2.718966 3.143048 3.395307 17 H 4.886347 2.765502 2.306708 3.294103 3.393741 18 H 4.467144 3.813333 3.694028 4.199507 4.430836 19 C 3.800448 1.480784 2.219954 2.309892 3.317814 20 C 2.969633 2.309859 3.317822 1.480788 2.219984 21 O 3.173078 2.298406 3.284539 2.298425 3.284544 22 O 3.218954 3.475991 4.454190 2.438141 2.822391 23 O 4.620260 2.438170 2.822386 3.476035 4.454187 11 12 13 14 15 11 H 0.000000 12 H 4.838822 0.000000 13 C 2.217405 3.530673 0.000000 14 H 2.500616 4.191264 1.081679 0.000000 15 H 2.583407 4.195429 1.084977 1.738913 0.000000 16 C 3.530738 2.217340 1.560119 2.194930 2.168110 17 H 4.191171 2.500551 2.194902 2.338045 2.881784 18 H 4.195623 2.583382 2.168118 2.881662 2.258506 19 C 4.407932 2.886759 4.301340 4.636249 5.281441 20 C 2.886296 4.408266 3.862977 4.016362 4.765767 21 O 3.931307 3.931753 4.534980 4.876775 5.447490 22 O 2.976285 5.526222 4.522323 4.609970 5.295422 23 O 5.525899 2.976791 5.238449 5.632718 6.177419 16 17 18 19 20 16 C 0.000000 17 H 1.081677 0.000000 18 H 1.084981 1.738924 0.000000 19 C 3.863106 4.016328 4.766024 0.000000 20 C 4.301379 4.636083 5.281575 2.293801 0.000000 21 O 4.535081 4.876693 5.447733 1.394107 1.394090 22 O 5.238457 5.632513 6.177521 3.419983 1.191722 23 O 4.522493 4.610027 5.295742 1.191726 3.419978 21 22 23 21 O 0.000000 22 O 2.269427 0.000000 23 O 2.269432 4.479927 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 -0.817326 0.698178 1.433718 2 6 0 -1.254454 1.360252 0.315949 3 6 0 -1.253901 -1.360281 0.315987 4 6 0 -0.816955 -0.698025 1.433682 5 1 0 -0.273394 1.226383 2.191816 6 1 0 -0.272621 -1.225977 2.191668 7 6 0 0.345275 0.685019 -1.085529 8 1 0 -0.059362 1.325167 -1.834478 9 6 0 0.345375 -0.685107 -1.085506 10 1 0 -0.059100 -1.325304 -1.834487 11 1 0 -1.093352 -2.419440 0.238815 12 1 0 -1.094165 2.419382 0.238546 13 6 0 -2.377755 -0.780308 -0.523052 14 1 0 -2.340700 -1.169383 -1.531654 15 1 0 -3.307862 -1.129582 -0.087068 16 6 0 -2.377965 0.779811 -0.523203 17 1 0 -2.340774 1.168662 -1.531883 18 1 0 -3.308273 1.128925 -0.087506 19 6 0 1.455824 1.146984 -0.221822 20 6 0 1.455971 -1.146817 -0.221715 21 8 0 2.003118 0.000134 0.351537 22 8 0 1.868897 -2.239847 0.012763 23 8 0 1.868619 2.240079 0.012598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366602 0.8949264 0.6724626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22310 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19489 -11.19450 -1.50188 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05029 -1.04826 Alpha occ. eigenvalues -- -0.94030 -0.88087 -0.85107 -0.83644 -0.79766 Alpha occ. eigenvalues -- -0.73420 -0.69780 -0.69368 -0.68646 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61794 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57136 -0.55917 -0.53481 -0.51226 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46609 -0.45947 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32441 Alpha virt. eigenvalues -- 0.07337 0.09468 0.18756 0.22030 0.23634 Alpha virt. eigenvalues -- 0.26849 0.27709 0.28220 0.31405 0.32339 Alpha virt. eigenvalues -- 0.32821 0.32988 0.36295 0.36595 0.36868 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41333 0.42256 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48376 0.56228 0.57573 0.64973 Alpha virt. eigenvalues -- 0.66607 0.68670 0.70567 0.84617 0.86095 Alpha virt. eigenvalues -- 0.87235 0.92482 0.93679 0.94056 0.96623 Alpha virt. eigenvalues -- 0.96730 0.99867 1.00624 1.02605 1.03197 Alpha virt. eigenvalues -- 1.05231 1.09011 1.09030 1.10980 1.13465 Alpha virt. eigenvalues -- 1.15773 1.16328 1.17331 1.20260 1.23275 Alpha virt. eigenvalues -- 1.27395 1.27409 1.27706 1.29188 1.30511 Alpha virt. eigenvalues -- 1.31571 1.34018 1.35603 1.36657 1.38072 Alpha virt. eigenvalues -- 1.39626 1.41431 1.45459 1.49111 1.52609 Alpha virt. eigenvalues -- 1.59587 1.62060 1.69679 1.73419 1.77569 Alpha virt. eigenvalues -- 1.83149 1.87390 1.91083 1.91431 1.94422 Alpha virt. eigenvalues -- 1.94509 1.99511 2.03819 2.04679 2.09430 Alpha virt. eigenvalues -- 2.14137 2.16329 2.42462 2.46527 2.52198 Alpha virt. eigenvalues -- 2.61838 3.24318 3.57057 3.76560 3.94612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308943 0.440046 -0.108427 0.407187 0.401367 -0.032194 2 C 0.440046 5.483083 -0.041096 -0.108421 -0.035667 0.002502 3 C -0.108427 -0.041096 5.483321 0.440010 0.002502 -0.035673 4 C 0.407187 -0.108421 0.440010 5.309035 -0.032198 0.401367 5 H 0.401367 -0.035667 0.002502 -0.032198 0.395675 -0.001393 6 H -0.032194 0.002502 -0.035673 0.401367 -0.001393 0.395665 7 C -0.016633 0.047270 -0.020864 -0.030437 0.000983 -0.000164 8 H 0.000212 -0.009062 0.000754 0.000050 -0.000006 0.000000 9 C -0.030397 -0.020834 0.047228 -0.016661 -0.000164 0.000983 10 H 0.000050 0.000754 -0.009068 0.000213 0.000000 -0.000006 11 H 0.003347 0.000053 0.395536 -0.037550 -0.000031 -0.001860 12 H -0.037537 0.395536 0.000053 0.003346 -0.001859 -0.000031 13 C 0.010137 -0.062008 0.266995 -0.103312 0.000025 0.001771 14 H -0.000346 0.002998 -0.046022 0.003979 0.000001 -0.000021 15 H 0.000042 0.003451 -0.051856 -0.000998 -0.000005 -0.000041 16 C -0.103311 0.266994 -0.062011 0.010139 0.001770 0.000025 17 H 0.003979 -0.046024 0.002998 -0.000345 -0.000021 0.000001 18 H -0.000997 -0.051855 0.003451 0.000041 -0.000041 -0.000005 19 C -0.021879 -0.016281 0.001841 0.002644 0.000658 0.000058 20 C 0.002646 0.001839 -0.016308 -0.021898 0.000058 0.000660 21 O 0.002764 -0.000994 -0.000996 0.002774 -0.000207 -0.000208 22 O 0.000119 0.000004 -0.001869 -0.001951 0.000000 0.000296 23 O -0.001948 -0.001868 0.000004 0.000119 0.000295 0.000000 7 8 9 10 11 12 1 C -0.016633 0.000212 -0.030397 0.000050 0.003347 -0.037537 2 C 0.047270 -0.009062 -0.020834 0.000754 0.000053 0.395536 3 C -0.020864 0.000754 0.047228 -0.009068 0.395536 0.000053 4 C -0.030437 0.000050 -0.016661 0.000213 -0.037550 0.003346 5 H 0.000983 -0.000006 -0.000164 0.000000 -0.000031 -0.001859 6 H -0.000164 0.000000 0.000983 -0.000006 -0.001860 -0.000031 7 C 6.011281 0.388042 0.177697 -0.024384 0.000593 -0.011923 8 H 0.388042 0.374406 -0.024384 -0.000081 -0.000007 -0.000102 9 C 0.177697 -0.024384 6.011426 0.388053 -0.011933 0.000592 10 H -0.024384 -0.000081 0.388053 0.374384 -0.000103 -0.000007 11 H 0.000593 -0.000007 -0.011933 -0.000103 0.412479 0.000001 12 H -0.011923 -0.000102 0.000592 -0.000007 0.000001 0.412465 13 C -0.005429 -0.000226 -0.031942 -0.001202 -0.031470 0.002133 14 H 0.001097 -0.000145 -0.003351 0.002418 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001583 0.000019 -0.001020 -0.000017 16 C -0.031932 -0.001202 -0.005427 -0.000226 0.002133 -0.031477 17 H -0.003354 0.002418 0.001097 -0.000146 -0.000045 -0.000992 18 H 0.001582 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C 0.140844 -0.022221 -0.071508 0.002091 -0.000045 0.001454 20 C -0.071514 0.002091 0.140805 -0.022217 0.001454 -0.000045 21 O -0.106641 0.001387 -0.106651 0.001386 0.000036 0.000036 22 O 0.003748 -0.000002 -0.083335 -0.000967 0.002104 0.000000 23 O -0.083326 -0.000966 0.003747 -0.000002 0.000000 0.002100 13 14 15 16 17 18 1 C 0.010137 -0.000346 0.000042 -0.103311 0.003979 -0.000997 2 C -0.062008 0.002998 0.003451 0.266994 -0.046024 -0.051855 3 C 0.266995 -0.046022 -0.051856 -0.062011 0.002998 0.003451 4 C -0.103312 0.003979 -0.000998 0.010139 -0.000345 0.000041 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005429 0.001097 0.000032 -0.031932 -0.003354 0.001582 8 H -0.000226 -0.000145 0.000008 -0.001202 0.002418 0.000019 9 C -0.031942 -0.003351 0.001583 -0.005427 0.001097 0.000032 10 H -0.001202 0.002418 0.000019 -0.000226 -0.000146 0.000008 11 H -0.031470 -0.000992 -0.001020 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031477 -0.000992 -0.001020 13 C 5.441443 0.387064 0.396795 0.231143 -0.037077 -0.042564 14 H 0.387064 0.495934 -0.026087 -0.037074 -0.004339 0.002062 15 H 0.396795 -0.026087 0.473359 -0.042566 0.002063 -0.005574 16 C 0.231143 -0.037074 -0.042566 5.441472 0.387057 0.396795 17 H -0.037077 -0.004339 0.002063 0.387057 0.495948 -0.026088 18 H -0.042564 0.002062 -0.005574 0.396795 -0.026088 0.473358 19 C -0.000004 0.000000 0.000002 0.000389 0.000055 -0.000021 20 C 0.000390 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 19 20 21 22 23 1 C -0.021879 0.002646 0.002764 0.000119 -0.001948 2 C -0.016281 0.001839 -0.000994 0.000004 -0.001868 3 C 0.001841 -0.016308 -0.000996 -0.001869 0.000004 4 C 0.002644 -0.021898 0.002774 -0.001951 0.000119 5 H 0.000658 0.000058 -0.000207 0.000000 0.000295 6 H 0.000058 0.000660 -0.000208 0.000296 0.000000 7 C 0.140844 -0.071514 -0.106641 0.003748 -0.083326 8 H -0.022221 0.002091 0.001387 -0.000002 -0.000966 9 C -0.071508 0.140805 -0.106651 -0.083335 0.003747 10 H 0.002091 -0.022217 0.001386 -0.000967 -0.000002 11 H -0.000045 0.001454 0.000036 0.002104 0.000000 12 H 0.001454 -0.000045 0.000036 0.000000 0.002100 13 C -0.000004 0.000390 -0.000012 0.000014 0.000000 14 H 0.000000 0.000055 0.000000 0.000001 0.000000 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000389 -0.000004 -0.000012 0.000000 0.000014 17 H 0.000055 0.000000 0.000000 0.000000 0.000001 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384150 -0.082763 0.189927 -0.001265 0.576634 20 C -0.082763 4.384171 0.189943 0.576628 -0.001265 21 O 0.189927 0.189943 8.630476 -0.045233 -0.045233 22 O -0.001265 0.576628 -0.045233 8.142073 -0.000001 23 O 0.576634 -0.001265 -0.045233 -0.000001 8.142061 Mulliken atomic charges: 1 1 C -0.227172 2 C -0.250420 3 C -0.250504 4 C -0.227133 5 H 0.268257 6 H 0.268267 7 C -0.366566 8 H 0.289018 9 C -0.366657 10 H 0.289035 11 H 0.267338 12 H 0.267339 13 C -0.422665 14 H 0.222815 15 H 0.250831 16 C -0.422693 17 H 0.222816 18 H 0.250830 19 C 0.915241 20 C 0.915294 21 O -0.712541 22 O -0.590364 23 O -0.590366 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041084 2 C 0.016918 3 C 0.016834 4 C 0.041133 7 C -0.077548 9 C -0.077622 13 C 0.050982 16 C 0.050954 19 C 0.915241 20 C 0.915294 21 O -0.712541 22 O -0.590364 23 O -0.590366 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3216 Y= -0.0005 Z= -2.2649 Tot= 6.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1135 YY= -85.0839 ZZ= -71.4852 XY= -0.0013 XZ= -0.4974 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5526 YY= -4.5230 ZZ= 9.0757 XY= -0.0013 XZ= -0.4974 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1368 YYY= -0.0043 ZZZ= 0.4140 XYY= -31.8162 XXY= 0.0034 XXZ= -12.6554 XZZ= 9.4478 YZZ= 0.0013 YYZ= -2.8859 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8413 YYYY= -860.8773 ZZZZ= -368.3489 XXXY= 0.0089 XXXZ= -4.7172 YYYX= -0.0130 YYYZ= 0.0059 ZZZX= 24.6990 ZZZY= 0.0082 XXYY= -394.5524 XXZZ= -276.8491 YYZZ= -179.7707 XXYZ= 0.0004 YYXZ= 2.3021 ZZXY= -0.0034 N-N= 8.246737466209D+02 E-N=-3.066499584278D+03 KE= 6.044493119798D+02 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\ # opt=(calcfc,ts,noeigen,modredundant) freq hf/3-21g geom=connectivity \\Title Card Required\\0,1\C,0.9470650646,-0.7841161574,1.4888168423\C ,1.367314445,-1.4467601795,0.3649279518\C,1.3680072363,1.27377349,0.36 40612503\C,0.9473334957,0.6120863947,1.4883175011\H,0.4141609927,-1.31 18198619,2.2550523617\H,0.4145091358,1.1405396068,2.2540929287\C,-0.25 26545514,-0.7712478838,-1.012968375\H,0.1405699143,-1.4118287065,-1.76 76037098\C,-0.2521272474,0.5988783815,-1.0134029065\H,0.1415211529,1.2 386420952,-1.7684978204\H,1.2068188661,2.3329809543,0.2889160532\H,1.2 054128141,-2.5058405519,0.2902597959\C,2.4790654293,0.6930048121,-0.49 13098811\H,2.4272781875,1.0817644961,-1.499384127\H,3.415677994,1.0419 909975,-0.0692437537\C,2.4785592351,-0.8671143721,-0.4909402083\H,2.42 62791024,-1.2562803431,-1.498829555\H,3.4150477175,-1.2165153112,-0.06 89299319\C,-1.3505221767,-1.2324144622,-0.1327792417\C,-1.349617515,1. 0613865274,-0.1334396172\O,-1.8887526563,-0.0851234409,0.4482255651\O, -1.7585308442,2.1546843202,0.1067517681\O,-1.7603051825,-2.3252416852, 0.1080865593\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6103681\RMSD= 8.714e-09\RMSF=2.610e-05\Dipole=2.4736421,-0.0012554,-0.9277628\Quadru pole=-3.3716128,-3.3627634,6.7343763,-0.0008129,0.5194418,0.0021796\PG =C01 [X(C10H10O3)]\\@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 18 minutes 43.8 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:57:10 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.9470650646,-0.7841161574,1.4888168423 C,0,1.367314445,-1.4467601795,0.3649279518 C,0,1.3680072363,1.27377349,0.3640612503 C,0,0.9473334957,0.6120863947,1.4883175011 H,0,0.4141609927,-1.3118198619,2.2550523617 H,0,0.4145091358,1.1405396068,2.2540929287 C,0,-0.2526545514,-0.7712478838,-1.012968375 H,0,0.1405699143,-1.4118287065,-1.7676037098 C,0,-0.2521272474,0.5988783815,-1.0134029065 H,0,0.1415211529,1.2386420952,-1.7684978204 H,0,1.2068188661,2.3329809543,0.2889160532 H,0,1.2054128141,-2.5058405519,0.2902597959 C,0,2.4790654293,0.6930048121,-0.4913098811 H,0,2.4272781875,1.0817644961,-1.499384127 H,0,3.415677994,1.0419909975,-0.0692437537 C,0,2.4785592351,-0.8671143721,-0.4909402083 H,0,2.4262791024,-1.2562803431,-1.498829555 H,0,3.4150477175,-1.2165153112,-0.0689299319 C,0,-1.3505221767,-1.2324144622,-0.1327792417 C,0,-1.349617515,1.0613865274,-0.1334396172 O,0,-1.8887526563,-0.0851234409,0.4482255651 O,0,-1.7585308442,2.1546843202,0.1067517681 O,0,-1.7603051825,-2.3252416852,0.1080865593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3962 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2314 calculate D2E/DX2 analytically ! ! R5 R(2,8) 2.4604 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.074 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5177 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3707 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2311 calculate D2E/DX2 analytically ! ! R10 R(3,10) 2.4603 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.074 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0651 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3701 calculate D2E/DX2 analytically ! ! R16 R(7,12) 2.614 calculate D2E/DX2 analytically ! ! R17 R(7,19) 1.4808 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0651 calculate D2E/DX2 analytically ! ! R19 R(9,11) 2.6137 calculate D2E/DX2 analytically ! ! R20 R(9,20) 1.4808 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0817 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.085 calculate D2E/DX2 analytically ! ! R23 R(13,16) 1.5601 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.085 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.3941 calculate D2E/DX2 analytically ! ! R27 R(19,23) 1.1917 calculate D2E/DX2 analytically ! ! R28 R(20,21) 1.3941 calculate D2E/DX2 analytically ! ! R29 R(20,22) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8868 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0276 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.5069 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.8962 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.4309 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.1772 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 120.1481 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 93.8828 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 83.026 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 82.5806 calculate D2E/DX2 analytically ! ! A11 A(12,2,16) 116.6026 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 97.9036 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 123.4395 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 119.1704 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 120.1473 calculate D2E/DX2 analytically ! ! A16 A(9,3,13) 93.8925 calculate D2E/DX2 analytically ! ! A17 A(10,3,11) 83.0285 calculate D2E/DX2 analytically ! ! A18 A(10,3,13) 82.586 calculate D2E/DX2 analytically ! ! A19 A(11,3,13) 116.6037 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.8879 calculate D2E/DX2 analytically ! ! A21 A(1,4,6) 119.5067 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 120.0268 calculate D2E/DX2 analytically ! ! A23 A(2,7,9) 107.6165 calculate D2E/DX2 analytically ! ! A24 A(2,7,19) 94.4118 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 126.9458 calculate D2E/DX2 analytically ! ! A26 A(8,7,12) 75.4166 calculate D2E/DX2 analytically ! ! A27 A(8,7,19) 120.5014 calculate D2E/DX2 analytically ! ! A28 A(9,7,12) 131.5683 calculate D2E/DX2 analytically ! ! A29 A(9,7,19) 108.1742 calculate D2E/DX2 analytically ! ! A30 A(12,7,19) 84.8678 calculate D2E/DX2 analytically ! ! A31 A(3,9,7) 107.6127 calculate D2E/DX2 analytically ! ! A32 A(3,9,20) 94.4062 calculate D2E/DX2 analytically ! ! A33 A(7,9,10) 126.9438 calculate D2E/DX2 analytically ! ! A34 A(7,9,11) 131.5682 calculate D2E/DX2 analytically ! ! A35 A(7,9,20) 108.1717 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 75.4293 calculate D2E/DX2 analytically ! ! A37 A(10,9,20) 120.5045 calculate D2E/DX2 analytically ! ! A38 A(11,9,20) 84.8585 calculate D2E/DX2 analytically ! ! A39 A(3,13,14) 110.6505 calculate D2E/DX2 analytically ! ! A40 A(3,13,15) 106.836 calculate D2E/DX2 analytically ! ! A41 A(3,13,16) 112.4758 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 106.7541 calculate D2E/DX2 analytically ! ! A43 A(14,13,16) 111.0762 calculate D2E/DX2 analytically ! ! A44 A(15,13,16) 108.7743 calculate D2E/DX2 analytically ! ! A45 A(2,16,13) 112.4762 calculate D2E/DX2 analytically ! ! A46 A(2,16,17) 110.6503 calculate D2E/DX2 analytically ! ! A47 A(2,16,18) 106.837 calculate D2E/DX2 analytically ! ! A48 A(13,16,17) 111.0741 calculate D2E/DX2 analytically ! ! A49 A(13,16,18) 108.7746 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 106.755 calculate D2E/DX2 analytically ! ! A51 A(7,19,21) 106.121 calculate D2E/DX2 analytically ! ! A52 A(7,19,23) 131.3507 calculate D2E/DX2 analytically ! ! A53 A(21,19,23) 122.5255 calculate D2E/DX2 analytically ! ! A54 A(9,20,21) 106.1229 calculate D2E/DX2 analytically ! ! A55 A(9,20,22) 131.3475 calculate D2E/DX2 analytically ! ! A56 A(21,20,22) 122.5267 calculate D2E/DX2 analytically ! ! A57 A(19,21,20) 110.7085 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.8068 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -67.4216 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -169.0736 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 34.3776 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,7) 100.8012 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,8) 98.1865 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,12) -3.4656 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -160.0144 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0094 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 165.6751 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -165.6936 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0091 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,9) 56.2401 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,19) -54.4141 calculate D2E/DX2 analytically ! ! D15 D(16,2,7,9) -64.933 calculate D2E/DX2 analytically ! ! D16 D(16,2,7,19) -175.5871 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,13) -32.3346 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) -157.2088 calculate D2E/DX2 analytically ! ! D19 D(1,2,16,18) 86.9473 calculate D2E/DX2 analytically ! ! D20 D(7,2,16,13) 69.1237 calculate D2E/DX2 analytically ! ! D21 D(7,2,16,17) -55.7505 calculate D2E/DX2 analytically ! ! D22 D(7,2,16,18) -171.5945 calculate D2E/DX2 analytically ! ! D23 D(8,2,16,13) 92.1969 calculate D2E/DX2 analytically ! ! D24 D(8,2,16,17) -32.6772 calculate D2E/DX2 analytically ! ! D25 D(8,2,16,18) -148.5212 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 170.5337 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6595 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -70.1845 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 64.8301 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -100.7783 calculate D2E/DX2 analytically ! ! D31 D(10,3,4,1) 67.4424 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,6) -98.166 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) 169.0987 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 3.4903 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,1) -34.37 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,6) 160.0216 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,7) -56.233 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,20) 54.4156 calculate D2E/DX2 analytically ! ! D39 D(13,3,9,7) 64.9424 calculate D2E/DX2 analytically ! ! D40 D(13,3,9,20) 175.591 calculate D2E/DX2 analytically ! ! D41 D(4,3,13,14) 157.2267 calculate D2E/DX2 analytically ! ! D42 D(4,3,13,15) -86.9308 calculate D2E/DX2 analytically ! ! D43 D(4,3,13,16) 32.3498 calculate D2E/DX2 analytically ! ! D44 D(9,3,13,14) 55.7541 calculate D2E/DX2 analytically ! ! D45 D(9,3,13,15) 171.5966 calculate D2E/DX2 analytically ! ! D46 D(9,3,13,16) -69.1228 calculate D2E/DX2 analytically ! ! D47 D(10,3,13,14) 32.6819 calculate D2E/DX2 analytically ! ! D48 D(10,3,13,15) 148.5244 calculate D2E/DX2 analytically ! ! D49 D(10,3,13,16) -92.195 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6603 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 70.1822 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -170.5372 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0061 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 102.8489 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,11) -1.404 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,20) -100.9028 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,3) -102.8492 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,10) 0.0058 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,11) -104.2471 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,20) 156.2541 calculate D2E/DX2 analytically ! ! D61 D(12,7,9,3) 1.3848 calculate D2E/DX2 analytically ! ! D62 D(12,7,9,10) 104.2398 calculate D2E/DX2 analytically ! ! D63 D(12,7,9,11) -0.0131 calculate D2E/DX2 analytically ! ! D64 D(12,7,9,20) -99.5119 calculate D2E/DX2 analytically ! ! D65 D(19,7,9,3) 100.8994 calculate D2E/DX2 analytically ! ! D66 D(19,7,9,10) -156.2456 calculate D2E/DX2 analytically ! ! D67 D(19,7,9,11) 99.5015 calculate D2E/DX2 analytically ! ! D68 D(19,7,9,20) 0.0027 calculate D2E/DX2 analytically ! ! D69 D(2,7,19,21) 105.1738 calculate D2E/DX2 analytically ! ! D70 D(2,7,19,23) -74.2152 calculate D2E/DX2 analytically ! ! D71 D(8,7,19,21) -163.0616 calculate D2E/DX2 analytically ! ! D72 D(8,7,19,23) 17.5495 calculate D2E/DX2 analytically ! ! D73 D(9,7,19,21) -4.9965 calculate D2E/DX2 analytically ! ! D74 D(9,7,19,23) 175.6146 calculate D2E/DX2 analytically ! ! D75 D(12,7,19,21) 127.2003 calculate D2E/DX2 analytically ! ! D76 D(12,7,19,23) -52.1887 calculate D2E/DX2 analytically ! ! D77 D(3,9,20,21) -105.1713 calculate D2E/DX2 analytically ! ! D78 D(3,9,20,22) 74.2211 calculate D2E/DX2 analytically ! ! D79 D(7,9,20,21) 4.9922 calculate D2E/DX2 analytically ! ! D80 D(7,9,20,22) -175.6155 calculate D2E/DX2 analytically ! ! D81 D(10,9,20,21) 163.0531 calculate D2E/DX2 analytically ! ! D82 D(10,9,20,22) -17.5545 calculate D2E/DX2 analytically ! ! D83 D(11,9,20,21) -127.2006 calculate D2E/DX2 analytically ! ! D84 D(11,9,20,22) 52.1917 calculate D2E/DX2 analytically ! ! D85 D(3,13,16,2) -0.0119 calculate D2E/DX2 analytically ! ! D86 D(3,13,16,17) 124.6295 calculate D2E/DX2 analytically ! ! D87 D(3,13,16,18) -118.1576 calculate D2E/DX2 analytically ! ! D88 D(14,13,16,2) -124.655 calculate D2E/DX2 analytically ! ! D89 D(14,13,16,17) -0.0136 calculate D2E/DX2 analytically ! ! D90 D(14,13,16,18) 117.1992 calculate D2E/DX2 analytically ! ! D91 D(15,13,16,2) 118.1321 calculate D2E/DX2 analytically ! ! D92 D(15,13,16,17) -117.2265 calculate D2E/DX2 analytically ! ! D93 D(15,13,16,18) -0.0136 calculate D2E/DX2 analytically ! ! D94 D(7,19,21,20) 8.3667 calculate D2E/DX2 analytically ! ! D95 D(23,19,21,20) -172.1773 calculate D2E/DX2 analytically ! ! D96 D(9,20,21,19) -8.3653 calculate D2E/DX2 analytically ! ! D97 D(22,20,21,19) 172.1758 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947065 -0.784116 1.488817 2 6 0 1.367314 -1.446760 0.364928 3 6 0 1.368007 1.273773 0.364061 4 6 0 0.947333 0.612086 1.488318 5 1 0 0.414161 -1.311820 2.255052 6 1 0 0.414509 1.140540 2.254093 7 6 0 -0.252655 -0.771248 -1.012968 8 1 0 0.140570 -1.411829 -1.767604 9 6 0 -0.252127 0.598878 -1.013403 10 1 0 0.141521 1.238642 -1.768498 11 1 0 1.206819 2.332981 0.288916 12 1 0 1.205413 -2.505841 0.290260 13 6 0 2.479065 0.693005 -0.491310 14 1 0 2.427278 1.081764 -1.499384 15 1 0 3.415678 1.041991 -0.069244 16 6 0 2.478559 -0.867114 -0.490940 17 1 0 2.426279 -1.256280 -1.498830 18 1 0 3.415048 -1.216515 -0.068930 19 6 0 -1.350522 -1.232414 -0.132779 20 6 0 -1.349618 1.061387 -0.133440 21 8 0 -1.888753 -0.085123 0.448226 22 8 0 -1.758531 2.154684 0.106752 23 8 0 -1.760305 -2.325242 0.108087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370705 0.000000 3 C 2.382683 2.720534 0.000000 4 C 1.396203 2.382695 1.370674 0.000000 5 H 1.072182 2.121151 3.342299 2.138591 0.000000 6 H 2.138589 3.342290 2.121115 1.072183 2.452360 7 C 2.774603 2.231415 2.950401 3.100003 3.378879 8 H 3.413024 2.460450 3.641848 3.917668 4.033189 9 C 3.100297 2.950767 2.231082 2.774434 3.844152 10 H 3.917978 3.642178 2.460348 3.413027 4.771598 11 H 3.350153 3.783911 1.074034 2.113616 4.216464 12 H 2.113674 1.073983 3.783830 3.350137 2.431496 13 C 2.906856 2.558853 1.517696 2.504331 3.978148 14 H 3.821241 3.315512 2.152057 3.367075 4.886479 15 H 3.443293 3.252412 2.105809 2.950176 4.466753 16 C 2.504356 1.517684 2.558858 2.906914 3.464098 17 H 3.367053 2.152041 3.315339 3.821141 4.259499 18 H 2.950336 2.105815 3.252598 3.443605 3.796748 19 C 2.847710 2.771334 3.730715 3.363076 2.970211 20 C 3.363383 3.731071 2.770938 2.847446 3.801042 21 O 3.100529 3.530293 3.529897 3.100206 3.173770 22 O 4.226926 4.775769 3.258443 3.407350 4.620870 23 O 3.407541 3.258788 4.775434 4.226611 3.219439 6 7 8 9 10 6 H 0.000000 7 C 3.843661 0.000000 8 H 4.771129 1.065103 0.000000 9 C 3.378510 1.370126 2.183111 0.000000 10 H 4.033036 2.183084 2.650471 1.065094 0.000000 11 H 2.431376 3.668951 4.403380 2.613746 2.562301 12 H 4.216427 2.614034 2.562334 3.669229 4.403578 13 C 3.464090 3.143001 3.395263 2.782239 2.719015 14 H 4.259493 3.294282 3.393963 2.765605 2.306885 15 H 3.796659 4.199418 4.430800 3.813211 3.694082 16 C 3.978214 2.782307 2.718966 3.143048 3.395307 17 H 4.886347 2.765502 2.306708 3.294103 3.393741 18 H 4.467144 3.813333 3.694028 4.199507 4.430836 19 C 3.800448 1.480784 2.219954 2.309892 3.317814 20 C 2.969633 2.309859 3.317822 1.480788 2.219984 21 O 3.173078 2.298406 3.284539 2.298425 3.284544 22 O 3.218954 3.475991 4.454190 2.438141 2.822391 23 O 4.620260 2.438170 2.822386 3.476035 4.454187 11 12 13 14 15 11 H 0.000000 12 H 4.838822 0.000000 13 C 2.217405 3.530673 0.000000 14 H 2.500616 4.191264 1.081679 0.000000 15 H 2.583407 4.195429 1.084977 1.738913 0.000000 16 C 3.530738 2.217340 1.560119 2.194930 2.168110 17 H 4.191171 2.500551 2.194902 2.338045 2.881784 18 H 4.195623 2.583382 2.168118 2.881662 2.258506 19 C 4.407932 2.886759 4.301340 4.636249 5.281441 20 C 2.886296 4.408266 3.862977 4.016362 4.765767 21 O 3.931307 3.931753 4.534980 4.876775 5.447490 22 O 2.976285 5.526222 4.522323 4.609970 5.295422 23 O 5.525899 2.976791 5.238449 5.632718 6.177419 16 17 18 19 20 16 C 0.000000 17 H 1.081677 0.000000 18 H 1.084981 1.738924 0.000000 19 C 3.863106 4.016328 4.766024 0.000000 20 C 4.301379 4.636083 5.281575 2.293801 0.000000 21 O 4.535081 4.876693 5.447733 1.394107 1.394090 22 O 5.238457 5.632513 6.177521 3.419983 1.191722 23 O 4.522493 4.610027 5.295742 1.191726 3.419978 21 22 23 21 O 0.000000 22 O 2.269427 0.000000 23 O 2.269432 4.479927 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 -0.817326 0.698178 1.433718 2 6 0 -1.254454 1.360252 0.315949 3 6 0 -1.253901 -1.360281 0.315987 4 6 0 -0.816955 -0.698025 1.433682 5 1 0 -0.273394 1.226383 2.191816 6 1 0 -0.272621 -1.225977 2.191668 7 6 0 0.345275 0.685019 -1.085529 8 1 0 -0.059362 1.325167 -1.834478 9 6 0 0.345375 -0.685107 -1.085506 10 1 0 -0.059100 -1.325304 -1.834487 11 1 0 -1.093352 -2.419440 0.238815 12 1 0 -1.094165 2.419382 0.238546 13 6 0 -2.377755 -0.780308 -0.523052 14 1 0 -2.340700 -1.169383 -1.531654 15 1 0 -3.307862 -1.129582 -0.087068 16 6 0 -2.377965 0.779811 -0.523203 17 1 0 -2.340774 1.168662 -1.531883 18 1 0 -3.308273 1.128925 -0.087506 19 6 0 1.455824 1.146984 -0.221822 20 6 0 1.455971 -1.146817 -0.221715 21 8 0 2.003118 0.000134 0.351537 22 8 0 1.868897 -2.239847 0.012763 23 8 0 1.868619 2.240079 0.012598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366602 0.8949264 0.6724626 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6737466209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368149 A.U. after 1 cycles Convg = 0.1478D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.84D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.03D-03 1.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.97D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.37D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.85D-06 7.07D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.86D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.35D-08 4.53D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.11D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.70D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 9.98D-08. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.44D-14 3.60D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-01 9.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.36D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.55D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.71D-06 1.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.24D-08 1.58D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.90D-11 1.18D-06. 60 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.33D-13 8.14D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 2.01D-15 5.50D-09. Inverted reduced A of dimension 468 with in-core refinement. Isotropic polarizability for W= 0.000000 94.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52170 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22470 -11.22390 -11.22310 -11.22286 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19489 -11.19450 -1.50188 -1.43503 Alpha occ. eigenvalues -- -1.38487 -1.18286 -1.11699 -1.05029 -1.04826 Alpha occ. eigenvalues -- -0.94030 -0.88087 -0.85107 -0.83644 -0.79766 Alpha occ. eigenvalues -- -0.73420 -0.69780 -0.69368 -0.68646 -0.65463 Alpha occ. eigenvalues -- -0.65387 -0.63350 -0.61813 -0.61794 -0.60770 Alpha occ. eigenvalues -- -0.57951 -0.57136 -0.55917 -0.53481 -0.51226 Alpha occ. eigenvalues -- -0.50145 -0.48349 -0.46609 -0.45947 -0.43659 Alpha occ. eigenvalues -- -0.36231 -0.32441 Alpha virt. eigenvalues -- 0.07337 0.09468 0.18756 0.22030 0.23634 Alpha virt. eigenvalues -- 0.26849 0.27709 0.28220 0.31405 0.32339 Alpha virt. eigenvalues -- 0.32821 0.32988 0.36295 0.36595 0.36868 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41333 0.42256 0.45865 Alpha virt. eigenvalues -- 0.47901 0.48376 0.56228 0.57573 0.64973 Alpha virt. eigenvalues -- 0.66607 0.68670 0.70567 0.84617 0.86095 Alpha virt. eigenvalues -- 0.87235 0.92482 0.93679 0.94056 0.96623 Alpha virt. eigenvalues -- 0.96730 0.99867 1.00624 1.02605 1.03197 Alpha virt. eigenvalues -- 1.05231 1.09011 1.09030 1.10980 1.13465 Alpha virt. eigenvalues -- 1.15773 1.16328 1.17331 1.20260 1.23275 Alpha virt. eigenvalues -- 1.27395 1.27409 1.27706 1.29188 1.30511 Alpha virt. eigenvalues -- 1.31571 1.34018 1.35603 1.36657 1.38072 Alpha virt. eigenvalues -- 1.39626 1.41431 1.45459 1.49111 1.52609 Alpha virt. eigenvalues -- 1.59587 1.62060 1.69679 1.73419 1.77569 Alpha virt. eigenvalues -- 1.83149 1.87390 1.91083 1.91431 1.94422 Alpha virt. eigenvalues -- 1.94509 1.99511 2.03819 2.04679 2.09430 Alpha virt. eigenvalues -- 2.14137 2.16329 2.42462 2.46527 2.52198 Alpha virt. eigenvalues -- 2.61838 3.24318 3.57057 3.76560 3.94612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308943 0.440046 -0.108427 0.407187 0.401367 -0.032194 2 C 0.440046 5.483083 -0.041096 -0.108421 -0.035667 0.002502 3 C -0.108427 -0.041096 5.483321 0.440010 0.002502 -0.035673 4 C 0.407187 -0.108421 0.440010 5.309035 -0.032198 0.401367 5 H 0.401367 -0.035667 0.002502 -0.032198 0.395675 -0.001393 6 H -0.032194 0.002502 -0.035673 0.401367 -0.001393 0.395665 7 C -0.016633 0.047270 -0.020864 -0.030437 0.000983 -0.000164 8 H 0.000212 -0.009062 0.000754 0.000050 -0.000006 0.000000 9 C -0.030397 -0.020834 0.047228 -0.016661 -0.000164 0.000983 10 H 0.000050 0.000754 -0.009068 0.000213 0.000000 -0.000006 11 H 0.003347 0.000053 0.395536 -0.037550 -0.000031 -0.001860 12 H -0.037537 0.395536 0.000053 0.003346 -0.001859 -0.000031 13 C 0.010137 -0.062008 0.266995 -0.103312 0.000025 0.001771 14 H -0.000346 0.002998 -0.046022 0.003979 0.000001 -0.000021 15 H 0.000042 0.003451 -0.051856 -0.000998 -0.000005 -0.000041 16 C -0.103311 0.266994 -0.062011 0.010139 0.001770 0.000025 17 H 0.003979 -0.046024 0.002998 -0.000345 -0.000021 0.000001 18 H -0.000997 -0.051855 0.003451 0.000041 -0.000041 -0.000005 19 C -0.021879 -0.016281 0.001841 0.002644 0.000658 0.000058 20 C 0.002646 0.001839 -0.016308 -0.021898 0.000058 0.000660 21 O 0.002764 -0.000994 -0.000996 0.002774 -0.000207 -0.000208 22 O 0.000119 0.000004 -0.001869 -0.001951 0.000000 0.000296 23 O -0.001948 -0.001868 0.000004 0.000119 0.000295 0.000000 7 8 9 10 11 12 1 C -0.016633 0.000212 -0.030397 0.000050 0.003347 -0.037537 2 C 0.047270 -0.009062 -0.020834 0.000754 0.000053 0.395536 3 C -0.020864 0.000754 0.047228 -0.009068 0.395536 0.000053 4 C -0.030437 0.000050 -0.016661 0.000213 -0.037550 0.003346 5 H 0.000983 -0.000006 -0.000164 0.000000 -0.000031 -0.001859 6 H -0.000164 0.000000 0.000983 -0.000006 -0.001860 -0.000031 7 C 6.011281 0.388042 0.177697 -0.024384 0.000593 -0.011923 8 H 0.388042 0.374406 -0.024384 -0.000081 -0.000007 -0.000102 9 C 0.177697 -0.024384 6.011426 0.388053 -0.011933 0.000592 10 H -0.024384 -0.000081 0.388053 0.374384 -0.000103 -0.000007 11 H 0.000593 -0.000007 -0.011933 -0.000103 0.412479 0.000001 12 H -0.011923 -0.000102 0.000592 -0.000007 0.000001 0.412465 13 C -0.005429 -0.000226 -0.031942 -0.001202 -0.031470 0.002133 14 H 0.001097 -0.000145 -0.003351 0.002418 -0.000992 -0.000045 15 H 0.000032 0.000008 0.001583 0.000019 -0.001020 -0.000017 16 C -0.031932 -0.001202 -0.005427 -0.000226 0.002133 -0.031477 17 H -0.003354 0.002418 0.001097 -0.000146 -0.000045 -0.000992 18 H 0.001582 0.000019 0.000032 0.000008 -0.000017 -0.001020 19 C 0.140844 -0.022221 -0.071508 0.002091 -0.000045 0.001454 20 C -0.071514 0.002091 0.140805 -0.022217 0.001454 -0.000045 21 O -0.106641 0.001387 -0.106651 0.001386 0.000036 0.000036 22 O 0.003748 -0.000002 -0.083335 -0.000967 0.002104 0.000000 23 O -0.083326 -0.000966 0.003747 -0.000002 0.000000 0.002100 13 14 15 16 17 18 1 C 0.010137 -0.000346 0.000042 -0.103311 0.003979 -0.000997 2 C -0.062008 0.002998 0.003451 0.266994 -0.046024 -0.051855 3 C 0.266995 -0.046022 -0.051856 -0.062011 0.002998 0.003451 4 C -0.103312 0.003979 -0.000998 0.010139 -0.000345 0.000041 5 H 0.000025 0.000001 -0.000005 0.001770 -0.000021 -0.000041 6 H 0.001771 -0.000021 -0.000041 0.000025 0.000001 -0.000005 7 C -0.005429 0.001097 0.000032 -0.031932 -0.003354 0.001582 8 H -0.000226 -0.000145 0.000008 -0.001202 0.002418 0.000019 9 C -0.031942 -0.003351 0.001583 -0.005427 0.001097 0.000032 10 H -0.001202 0.002418 0.000019 -0.000226 -0.000146 0.000008 11 H -0.031470 -0.000992 -0.001020 0.002133 -0.000045 -0.000017 12 H 0.002133 -0.000045 -0.000017 -0.031477 -0.000992 -0.001020 13 C 5.441443 0.387064 0.396795 0.231143 -0.037077 -0.042564 14 H 0.387064 0.495934 -0.026087 -0.037074 -0.004339 0.002062 15 H 0.396795 -0.026087 0.473359 -0.042566 0.002063 -0.005574 16 C 0.231143 -0.037074 -0.042566 5.441472 0.387057 0.396795 17 H -0.037077 -0.004339 0.002063 0.387057 0.495948 -0.026088 18 H -0.042564 0.002062 -0.005574 0.396795 -0.026088 0.473358 19 C -0.000004 0.000000 0.000002 0.000389 0.000055 -0.000021 20 C 0.000390 0.000055 -0.000021 -0.000004 0.000000 0.000002 21 O -0.000012 0.000000 0.000000 -0.000012 0.000000 0.000000 22 O 0.000014 0.000001 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 19 20 21 22 23 1 C -0.021879 0.002646 0.002764 0.000119 -0.001948 2 C -0.016281 0.001839 -0.000994 0.000004 -0.001868 3 C 0.001841 -0.016308 -0.000996 -0.001869 0.000004 4 C 0.002644 -0.021898 0.002774 -0.001951 0.000119 5 H 0.000658 0.000058 -0.000207 0.000000 0.000295 6 H 0.000058 0.000660 -0.000208 0.000296 0.000000 7 C 0.140844 -0.071514 -0.106641 0.003748 -0.083326 8 H -0.022221 0.002091 0.001387 -0.000002 -0.000966 9 C -0.071508 0.140805 -0.106651 -0.083335 0.003747 10 H 0.002091 -0.022217 0.001386 -0.000967 -0.000002 11 H -0.000045 0.001454 0.000036 0.002104 0.000000 12 H 0.001454 -0.000045 0.000036 0.000000 0.002100 13 C -0.000004 0.000390 -0.000012 0.000014 0.000000 14 H 0.000000 0.000055 0.000000 0.000001 0.000000 15 H 0.000002 -0.000021 0.000000 0.000000 0.000000 16 C 0.000389 -0.000004 -0.000012 0.000000 0.000014 17 H 0.000055 0.000000 0.000000 0.000000 0.000001 18 H -0.000021 0.000002 0.000000 0.000000 0.000000 19 C 4.384150 -0.082763 0.189927 -0.001265 0.576634 20 C -0.082763 4.384171 0.189943 0.576628 -0.001265 21 O 0.189927 0.189943 8.630476 -0.045233 -0.045233 22 O -0.001265 0.576628 -0.045233 8.142073 -0.000001 23 O 0.576634 -0.001265 -0.045233 -0.000001 8.142061 Mulliken atomic charges: 1 1 C -0.227172 2 C -0.250420 3 C -0.250504 4 C -0.227133 5 H 0.268257 6 H 0.268267 7 C -0.366566 8 H 0.289018 9 C -0.366657 10 H 0.289035 11 H 0.267338 12 H 0.267339 13 C -0.422665 14 H 0.222815 15 H 0.250831 16 C -0.422693 17 H 0.222816 18 H 0.250830 19 C 0.915241 20 C 0.915294 21 O -0.712541 22 O -0.590364 23 O -0.590366 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041084 2 C 0.016918 3 C 0.016834 4 C 0.041134 7 C -0.077548 9 C -0.077622 13 C 0.050982 16 C 0.050954 19 C 0.915241 20 C 0.915294 21 O -0.712541 22 O -0.590364 23 O -0.590366 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.135210 2 C -0.004690 3 C -0.004878 4 C -0.135165 5 H 0.078221 6 H 0.078224 7 C -0.115584 8 H 0.073820 9 C -0.115343 10 H 0.073822 11 H 0.038561 12 H 0.038522 13 C 0.079808 14 H -0.005781 15 H -0.002752 16 C 0.079783 17 H -0.005779 18 H -0.002748 19 C 1.195240 20 C 1.195208 21 O -0.864699 22 O -0.769283 23 O -0.769297 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056989 2 C 0.033832 3 C 0.033683 4 C -0.056940 5 H 0.000000 6 H 0.000000 7 C -0.041763 8 H 0.000000 9 C -0.041521 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.071275 14 H 0.000000 15 H 0.000000 16 C 0.071256 17 H 0.000000 18 H 0.000000 19 C 1.195240 20 C 1.195208 21 O -0.864699 22 O -0.769283 23 O -0.769297 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.6700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3216 Y= -0.0005 Z= -2.2649 Tot= 6.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1135 YY= -85.0839 ZZ= -71.4852 XY= -0.0013 XZ= -0.4974 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5526 YY= -4.5230 ZZ= 9.0757 XY= -0.0013 XZ= -0.4974 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1368 YYY= -0.0043 ZZZ= 0.4140 XYY= -31.8162 XXY= 0.0034 XXZ= -12.6554 XZZ= 9.4478 YZZ= 0.0013 YYZ= -2.8859 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8413 YYYY= -860.8773 ZZZZ= -368.3489 XXXY= 0.0089 XXXZ= -4.7172 YYYX= -0.0130 YYYZ= 0.0059 ZZZX= 24.6990 ZZZY= 0.0082 XXYY= -394.5524 XXZZ= -276.8491 YYZZ= -179.7707 XXYZ= 0.0004 YYXZ= 2.3021 ZZXY= -0.0034 N-N= 8.246737466209D+02 E-N=-3.066499584401D+03 KE= 6.044493117840D+02 Exact polarizability: 93.860 -0.004 108.798 0.044 0.000 82.175 Approx polarizability: 81.073 -0.007 119.008 -0.647 0.000 88.425 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 --- -642.9080 -3.4477 -2.3638 -0.0009 -0.0007 -0.0001 Low frequencies --- 0.6243 64.8638 141.9667 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -642.9080 64.8638 141.9667 Red. masses -- 7.6008 4.1849 7.2212 Frc consts -- 1.8510 0.0104 0.0857 IR Inten -- 36.5241 2.2393 0.6269 Raman Activ -- 83.8777 0.7488 2.3549 Depolar (P) -- 0.5915 0.7500 0.7500 Depolar (U) -- 0.7433 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.05 -0.06 0.15 -0.05 0.07 0.09 -0.04 2 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.07 -0.07 3 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.07 0.07 4 6 -0.01 -0.09 -0.05 0.06 0.15 0.05 -0.07 0.09 0.04 5 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 6 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 7 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 8 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 9 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 10 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 11 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 12 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 13 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 14 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 15 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 16 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 17 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 18 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 19 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 20 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.11 -0.08 -0.03 21 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 22 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 23 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.4563 191.6378 200.4437 Red. masses -- 6.9911 14.8817 2.2415 Frc consts -- 0.0957 0.3220 0.0531 IR Inten -- 6.0894 1.0218 0.8979 Raman Activ -- 0.7444 0.2310 0.6884 Depolar (P) -- 0.2360 0.3722 0.7500 Depolar (U) -- 0.3818 0.5425 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 -0.08 0.01 2 6 0.14 -0.01 -0.06 0.03 0.00 0.00 0.09 -0.05 -0.01 3 6 0.14 0.01 -0.06 0.03 0.00 0.00 -0.09 -0.05 0.01 4 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 -0.08 -0.01 5 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 -0.01 -0.10 0.03 6 1 0.35 0.00 -0.17 0.10 0.01 -0.04 0.01 -0.10 -0.03 7 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 0.01 8 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 0.01 0.02 0.01 9 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 0.01 -0.01 10 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 -0.01 0.02 -0.01 11 1 0.16 0.01 -0.09 0.00 -0.01 0.00 -0.12 -0.05 -0.03 12 1 0.16 -0.01 -0.09 0.00 0.01 0.00 0.12 -0.05 0.03 13 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 0.02 0.13 14 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 -0.14 0.18 15 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 0.25 0.37 16 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 0.02 -0.13 17 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 -0.14 -0.18 18 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 0.25 -0.37 19 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 0.03 0.00 20 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 0.03 0.00 21 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 0.04 0.00 22 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 0.02 0.04 0.01 23 8 -0.23 0.02 0.16 0.24 -0.06 -0.28 -0.02 0.04 -0.01 7 8 9 A A A Frequencies -- 260.6829 262.9597 405.1943 Red. masses -- 3.6166 3.9810 3.3770 Frc consts -- 0.1448 0.1622 0.3267 IR Inten -- 1.0041 4.2700 0.7953 Raman Activ -- 1.6055 4.9952 11.9905 Depolar (P) -- 0.7500 0.6497 0.4777 Depolar (U) -- 0.8571 0.7877 0.6465 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 2 6 0.19 -0.09 -0.16 0.08 0.00 0.10 -0.10 0.02 0.05 3 6 -0.19 -0.09 0.16 0.08 0.00 0.10 -0.10 -0.02 0.05 4 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 0.18 0.00 -0.08 5 1 0.21 -0.01 -0.15 -0.18 0.00 0.24 0.34 0.01 -0.21 6 1 -0.20 -0.01 0.15 -0.18 0.00 0.24 0.34 -0.01 -0.21 7 6 -0.03 0.07 0.05 -0.04 -0.01 -0.02 -0.09 -0.01 0.16 8 1 0.03 0.08 0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 9 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 -0.09 0.01 0.16 10 1 -0.03 0.08 -0.02 -0.08 0.00 0.01 -0.11 0.00 0.18 11 1 -0.22 -0.10 0.23 0.10 0.00 0.12 -0.17 -0.03 0.09 12 1 0.22 -0.10 -0.24 0.11 0.00 0.12 -0.17 0.03 0.09 13 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 0.03 0.01 -0.11 14 1 0.25 -0.01 -0.07 0.40 0.00 -0.08 0.22 0.01 -0.10 15 1 -0.11 -0.11 -0.32 0.14 0.01 -0.26 -0.06 -0.01 -0.30 16 6 0.00 -0.08 0.06 0.23 0.00 -0.09 0.03 -0.01 -0.11 17 1 -0.25 -0.01 0.07 0.39 0.00 -0.08 0.22 -0.01 -0.10 18 1 0.11 -0.11 0.33 0.15 -0.01 -0.26 -0.06 0.01 -0.30 19 6 0.04 0.05 0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 20 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 -0.03 0.00 0.05 21 8 0.00 0.04 0.00 -0.06 0.00 -0.02 0.05 0.00 0.02 22 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 -0.03 -0.02 -0.05 23 8 0.06 0.04 0.03 -0.10 0.02 -0.07 -0.03 0.02 -0.05 10 11 12 A A A Frequencies -- 438.4105 492.2622 594.3307 Red. masses -- 9.3412 6.0675 5.4974 Frc consts -- 1.0578 0.8663 1.1441 IR Inten -- 13.0800 1.9516 1.4377 Raman Activ -- 1.2367 9.6577 2.2548 Depolar (P) -- 0.7461 0.7500 0.7500 Depolar (U) -- 0.8546 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 0.01 0.00 0.06 0.18 0.18 2 6 0.04 0.00 -0.07 0.00 0.01 -0.05 0.11 0.06 0.12 3 6 0.04 0.00 -0.07 0.00 0.01 0.05 -0.11 0.06 -0.12 4 6 -0.06 0.00 -0.02 0.07 0.01 0.00 -0.06 0.18 -0.18 5 1 -0.09 -0.01 0.01 -0.15 0.06 0.02 0.00 0.04 0.31 6 1 -0.09 0.01 0.01 0.14 0.06 -0.02 0.00 0.04 -0.31 7 6 0.18 -0.03 0.09 -0.22 0.04 0.30 0.05 0.06 0.05 8 1 0.27 0.01 0.07 -0.19 0.20 0.41 0.09 0.16 0.11 9 6 0.18 0.03 0.09 0.22 0.04 -0.30 -0.05 0.06 -0.05 10 1 0.27 -0.01 0.07 0.19 0.20 -0.41 -0.09 0.16 -0.11 11 1 0.12 0.02 -0.12 0.00 0.02 0.00 0.08 0.08 0.07 12 1 0.12 -0.02 -0.12 0.00 0.02 0.00 -0.08 0.08 -0.07 13 6 -0.05 0.00 0.06 0.03 0.07 0.02 -0.16 -0.20 -0.10 14 1 -0.20 0.00 0.06 0.05 0.06 0.03 -0.20 -0.15 -0.13 15 1 0.02 0.00 0.21 0.03 0.07 0.01 -0.18 -0.13 -0.08 16 6 -0.05 0.00 0.06 -0.03 0.07 -0.02 0.16 -0.20 0.10 17 1 -0.20 0.00 0.06 -0.05 0.06 -0.03 0.20 -0.15 0.13 18 1 0.02 0.00 0.21 -0.03 0.07 -0.01 0.18 -0.13 0.08 19 6 0.08 0.01 0.09 -0.12 -0.07 0.16 0.02 -0.05 0.03 20 6 0.08 -0.01 0.09 0.12 -0.07 -0.16 -0.02 -0.05 -0.03 21 8 0.21 0.00 0.24 0.00 -0.06 0.00 0.00 -0.06 0.00 22 8 -0.25 -0.22 -0.25 0.03 -0.04 0.14 0.08 0.00 0.06 23 8 -0.25 0.22 -0.25 -0.03 -0.04 -0.14 -0.08 0.00 -0.06 13 14 15 A A A Frequencies -- 618.3955 636.1488 649.5951 Red. masses -- 2.7252 5.6518 4.4154 Frc consts -- 0.6140 1.3476 1.0978 IR Inten -- 0.1351 0.0802 5.3439 Raman Activ -- 3.7544 13.7995 2.0757 Depolar (P) -- 0.7500 0.2683 0.7500 Depolar (U) -- 0.8571 0.4231 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 -0.12 -0.06 -0.02 2 6 -0.10 0.03 0.06 0.03 0.29 -0.02 0.01 -0.04 -0.08 3 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 -0.01 -0.04 0.08 4 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 0.12 -0.06 0.02 5 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 -0.25 0.01 0.02 6 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 0.25 0.02 -0.02 7 6 0.05 0.04 0.03 -0.06 -0.02 0.06 0.19 0.12 -0.01 8 1 0.05 0.14 0.11 -0.14 0.01 0.14 0.38 0.28 0.03 9 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 -0.19 0.12 0.01 10 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 -0.38 0.28 -0.03 11 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 -0.02 -0.03 -0.03 12 1 -0.03 0.02 0.02 0.17 0.27 -0.05 0.02 -0.03 0.03 13 6 0.04 -0.01 0.01 0.16 -0.06 0.12 0.04 0.05 0.02 14 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 0.19 0.07 0.02 15 1 0.13 -0.02 0.21 0.15 0.11 0.22 -0.02 0.02 -0.14 16 6 -0.03 -0.01 -0.01 0.16 0.06 0.12 -0.04 0.05 -0.02 17 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 -0.19 0.07 -0.02 18 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 0.02 0.02 0.14 19 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 0.15 -0.09 0.04 20 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 -0.15 -0.09 -0.04 21 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 -0.10 0.00 22 8 0.04 0.01 0.04 0.00 0.07 -0.01 0.13 0.04 0.08 23 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 -0.13 0.04 -0.08 16 17 18 A A A Frequencies -- 684.6268 799.7231 815.9998 Red. masses -- 10.3753 8.4755 3.2286 Frc consts -- 2.8652 3.1937 1.2666 IR Inten -- 2.7337 15.0935 59.5181 Raman Activ -- 11.0902 0.5307 2.4573 Depolar (P) -- 0.1364 0.7500 0.3552 Depolar (U) -- 0.2400 0.8571 0.5243 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.01 -0.03 -0.02 -0.04 0.01 0.01 2 6 0.02 -0.11 -0.01 0.02 0.00 -0.02 0.01 0.00 0.00 3 6 0.02 0.11 -0.01 -0.02 0.00 0.02 0.01 0.00 0.00 4 6 0.02 0.00 0.06 -0.01 -0.03 0.02 -0.04 -0.01 0.01 5 1 0.05 0.07 -0.01 0.03 -0.03 -0.04 0.22 -0.04 -0.14 6 1 0.05 -0.07 -0.01 -0.03 -0.03 0.04 0.22 0.04 -0.14 7 6 0.00 -0.05 -0.05 -0.13 0.36 -0.14 -0.04 -0.01 0.04 8 1 0.21 0.22 0.07 -0.04 0.31 -0.24 -0.42 0.03 0.29 9 6 0.00 0.05 -0.05 0.13 0.36 0.14 -0.04 0.01 0.04 10 1 0.21 -0.22 0.07 0.04 0.31 0.24 -0.42 -0.03 0.29 11 1 0.11 0.14 -0.11 0.07 0.02 -0.09 0.22 0.05 -0.12 12 1 0.11 -0.14 -0.11 -0.07 0.02 0.09 0.22 -0.05 -0.12 13 6 -0.04 0.02 -0.03 0.00 0.00 0.02 -0.02 -0.03 -0.01 14 1 -0.01 -0.02 -0.01 0.05 -0.02 0.02 0.02 -0.01 -0.02 15 1 -0.01 -0.02 0.00 -0.03 0.00 -0.03 -0.03 -0.03 -0.04 16 6 -0.04 -0.02 -0.03 0.00 0.00 -0.02 -0.02 0.03 -0.01 17 1 -0.01 0.02 -0.01 -0.05 -0.02 -0.02 0.02 0.01 -0.02 18 1 -0.01 0.02 0.00 0.03 0.00 0.03 -0.03 0.03 -0.04 19 6 -0.04 -0.35 0.07 -0.17 -0.04 -0.26 0.18 -0.04 -0.20 20 6 -0.04 0.35 0.07 0.17 -0.04 0.26 0.18 0.04 -0.20 21 8 0.23 0.00 0.12 0.00 -0.03 0.00 -0.05 0.00 0.13 22 8 -0.10 0.39 -0.07 0.08 -0.22 0.01 -0.05 0.01 0.05 23 8 -0.10 -0.39 -0.07 -0.08 -0.22 -0.01 -0.05 -0.01 0.05 19 20 21 A A A Frequencies -- 831.9594 844.6162 862.1617 Red. masses -- 1.4299 7.7677 3.5187 Frc consts -- 0.5831 3.2648 1.5410 IR Inten -- 20.9100 0.2406 2.6728 Raman Activ -- 7.9916 13.5057 19.9058 Depolar (P) -- 0.2264 0.7500 0.0035 Depolar (U) -- 0.3693 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 -0.04 0.00 -0.07 2 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 -0.08 -0.16 -0.06 3 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 -0.08 0.16 -0.06 4 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 -0.04 0.00 -0.07 5 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 -0.08 0.09 -0.11 6 1 0.35 0.03 -0.22 0.04 0.00 0.00 -0.08 -0.09 -0.11 7 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 -0.02 0.01 8 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 -0.23 0.03 0.18 9 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 0.02 0.01 10 1 -0.16 0.01 0.12 -0.33 0.05 0.27 -0.23 -0.03 0.18 11 1 0.41 0.13 -0.29 0.00 -0.01 0.01 -0.31 0.14 -0.14 12 1 0.41 -0.13 -0.29 0.00 -0.01 -0.01 -0.31 -0.14 -0.14 13 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 0.15 0.20 0.10 14 1 0.00 -0.04 0.00 0.04 0.02 -0.01 0.02 0.16 0.11 15 1 0.00 0.00 0.01 -0.07 0.01 -0.08 0.18 0.21 0.16 16 6 0.00 0.02 -0.01 0.03 0.00 0.00 0.15 -0.20 0.10 17 1 0.00 0.04 0.00 -0.04 0.02 0.01 0.02 -0.16 0.11 18 1 0.00 0.00 0.01 0.07 0.01 0.08 0.18 -0.21 0.16 19 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 0.00 20 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 21 8 0.00 0.00 -0.05 0.00 0.01 0.00 -0.01 0.00 0.00 22 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.8501 932.0973 952.7874 Red. masses -- 1.2234 7.9165 1.7302 Frc consts -- 0.5669 4.0523 0.9254 IR Inten -- 23.9474 1.4440 7.0562 Raman Activ -- 5.8080 5.1489 3.1920 Depolar (P) -- 0.6523 0.6499 0.7500 Depolar (U) -- 0.7895 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 -0.11 2 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 -0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.02 0.02 4 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.11 5 1 0.11 -0.06 -0.07 -0.02 0.01 0.00 -0.19 0.10 -0.05 6 1 0.11 0.06 -0.07 -0.02 -0.01 0.00 0.19 0.10 0.05 7 6 0.00 0.01 0.00 0.30 -0.02 0.28 -0.01 -0.02 0.01 8 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 -0.03 -0.02 0.02 9 6 0.00 -0.01 0.00 0.30 0.02 0.28 0.01 -0.02 -0.01 10 1 0.21 0.03 -0.15 0.38 0.18 0.13 0.02 -0.02 -0.02 11 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 0.48 0.11 -0.29 12 1 0.04 0.00 -0.08 -0.05 0.01 0.03 -0.48 0.11 0.29 13 6 -0.02 0.03 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 14 1 0.35 0.33 -0.02 -0.09 -0.06 0.01 0.02 0.08 -0.06 15 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 -0.21 0.04 -0.18 16 6 -0.02 -0.03 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 17 1 0.35 -0.33 -0.02 -0.09 0.06 0.01 -0.02 0.08 0.06 18 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 0.20 0.04 0.18 19 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 0.01 0.00 -0.01 20 6 0.01 0.00 -0.01 0.01 0.07 -0.09 -0.01 0.00 0.01 21 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9622 962.0763 1014.0659 Red. masses -- 2.3730 1.2653 7.5507 Frc consts -- 1.2911 0.6900 4.5748 IR Inten -- 0.6307 69.4538 95.5025 Raman Activ -- 3.0422 10.5719 0.2234 Depolar (P) -- 0.7496 0.4152 0.7500 Depolar (U) -- 0.8569 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 2 6 0.11 0.16 0.00 -0.05 0.00 0.01 0.01 0.03 0.00 3 6 -0.10 0.16 -0.01 -0.05 0.00 0.01 -0.01 0.03 0.00 4 6 -0.04 -0.07 0.00 -0.04 0.01 0.03 0.02 -0.01 0.01 5 1 -0.13 -0.20 0.21 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 6 1 0.11 -0.20 -0.20 0.32 0.06 -0.19 0.02 -0.02 0.01 7 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 8 1 0.03 -0.06 -0.07 0.37 -0.08 -0.32 0.26 0.27 0.34 9 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 10 1 -0.05 -0.06 0.09 0.37 0.08 -0.32 -0.26 0.27 -0.34 11 1 0.09 0.22 -0.31 -0.04 0.00 0.01 -0.05 0.03 -0.03 12 1 -0.08 0.22 0.31 -0.04 0.00 0.02 0.05 0.03 0.03 13 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 14 1 0.27 -0.20 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 15 1 0.07 -0.18 -0.01 0.03 0.20 0.12 -0.01 -0.04 -0.04 16 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 17 1 -0.27 -0.21 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 18 1 -0.07 -0.17 0.00 0.03 -0.21 0.12 0.01 -0.04 0.04 19 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 20 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 21 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.02 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.02 28 29 30 A A A Frequencies -- 1072.5592 1073.6406 1105.4809 Red. masses -- 2.8689 1.5593 2.1435 Frc consts -- 1.9445 1.0590 1.5434 IR Inten -- 9.6773 15.9856 31.1213 Raman Activ -- 8.8588 8.9895 0.0223 Depolar (P) -- 0.2971 0.7500 0.7498 Depolar (U) -- 0.4581 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.12 0.10 0.05 0.03 0.03 0.13 0.05 0.04 2 6 0.01 0.14 -0.02 0.01 -0.06 -0.02 0.01 -0.11 0.00 3 6 0.01 -0.14 -0.02 -0.01 -0.06 0.02 -0.01 -0.11 0.00 4 6 0.05 -0.12 0.10 -0.05 0.03 -0.03 -0.13 0.05 -0.04 5 1 0.04 0.13 0.13 -0.07 0.03 0.12 -0.32 0.11 0.32 6 1 0.04 -0.13 0.13 0.07 0.03 -0.12 0.32 0.11 -0.32 7 6 -0.01 -0.01 0.01 -0.07 0.01 0.01 0.07 -0.02 0.00 8 1 0.02 -0.08 -0.07 0.38 -0.15 -0.39 -0.22 0.14 0.30 9 6 -0.01 0.01 0.01 0.07 0.01 -0.01 -0.07 -0.02 0.00 10 1 0.02 0.08 -0.07 -0.38 -0.15 0.39 0.22 0.14 -0.30 11 1 0.04 -0.11 -0.44 0.28 -0.01 -0.09 0.20 -0.07 -0.07 12 1 0.04 0.11 -0.44 -0.28 -0.01 0.09 -0.20 -0.07 0.07 13 6 -0.04 0.18 -0.05 0.05 0.03 -0.02 0.06 0.04 0.07 14 1 -0.19 0.24 -0.08 -0.15 0.03 -0.03 0.10 0.06 0.07 15 1 -0.05 0.25 -0.03 0.10 0.06 0.12 0.01 0.06 -0.03 16 6 -0.04 -0.18 -0.05 -0.05 0.03 0.02 -0.06 0.04 -0.07 17 1 -0.19 -0.24 -0.08 0.15 0.03 0.03 -0.10 0.06 -0.07 18 1 -0.05 -0.25 -0.03 -0.10 0.06 -0.12 -0.01 0.06 0.03 19 6 0.00 0.00 -0.01 0.05 -0.03 0.04 -0.04 0.03 -0.04 20 6 0.01 0.00 -0.01 -0.05 -0.03 -0.04 0.04 0.03 0.04 21 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9522 1148.4006 1164.4712 Red. masses -- 1.3561 1.5179 1.4031 Frc consts -- 1.0021 1.1794 1.1210 IR Inten -- 5.4674 0.3368 18.3580 Raman Activ -- 1.4094 0.9239 18.1436 Depolar (P) -- 0.1763 0.7500 0.3010 Depolar (U) -- 0.2997 0.8571 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 0.02 0.02 0.01 2 6 0.07 0.02 -0.02 0.00 -0.04 0.00 -0.05 0.01 -0.01 3 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 -0.05 -0.01 -0.01 4 6 -0.05 0.01 0.03 0.03 0.03 -0.08 0.02 -0.02 0.01 5 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 -0.09 0.10 0.04 6 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 -0.09 -0.10 0.04 7 6 0.02 0.04 -0.02 0.01 -0.02 0.03 -0.03 0.07 -0.02 8 1 -0.04 0.27 0.21 0.17 0.01 -0.04 0.25 0.54 0.22 9 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 -0.03 -0.07 -0.02 10 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 0.25 -0.54 0.22 11 1 -0.30 -0.11 0.29 0.24 0.01 -0.13 0.09 0.03 -0.20 12 1 -0.30 0.11 0.29 -0.24 0.01 0.13 0.09 -0.03 -0.19 13 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 0.02 -0.03 0.02 14 1 -0.08 0.12 -0.05 0.25 0.07 0.08 0.04 -0.07 0.03 15 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 -0.02 0.05 -0.01 16 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 0.02 0.03 0.01 17 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 0.04 0.07 0.03 18 1 0.02 0.03 0.01 0.14 -0.03 0.20 -0.02 -0.05 -0.01 19 6 0.00 0.00 0.02 -0.02 0.02 -0.02 0.05 -0.02 0.03 20 6 0.00 0.00 0.02 0.02 0.02 0.02 0.05 0.02 0.03 21 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.05 0.00 -0.04 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1167.2482 1181.8332 1185.9878 Red. masses -- 2.4009 1.8488 1.6196 Frc consts -- 1.9273 1.5214 1.3422 IR Inten -- 64.6072 1.5683 1.9610 Raman Activ -- 0.9699 9.7912 1.3211 Depolar (P) -- 0.7497 0.3941 0.7499 Depolar (U) -- 0.8569 0.5654 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 -0.11 -0.07 0.06 -0.01 -0.02 2 6 0.01 0.03 -0.01 0.01 -0.01 0.08 -0.09 0.01 0.05 3 6 -0.01 0.03 0.01 0.01 0.01 0.08 0.09 0.01 -0.05 4 6 0.00 -0.02 0.03 0.00 0.11 -0.07 -0.06 -0.01 0.02 5 1 -0.11 -0.01 0.04 -0.08 -0.37 0.15 -0.23 0.03 0.16 6 1 0.11 -0.01 -0.04 -0.07 0.37 0.15 0.23 0.03 -0.16 7 6 0.05 -0.05 0.12 -0.01 0.01 0.00 -0.04 0.01 0.02 8 1 0.61 0.14 -0.02 0.09 0.09 0.01 0.20 -0.08 -0.19 9 6 -0.05 -0.05 -0.12 -0.01 -0.01 0.00 0.04 0.01 -0.02 10 1 -0.60 0.14 0.02 0.09 -0.10 0.01 -0.20 -0.07 0.19 11 1 -0.05 0.02 0.05 0.42 0.07 0.11 -0.32 -0.08 0.24 12 1 0.05 0.02 -0.05 0.43 -0.07 0.11 0.32 -0.08 -0.24 13 6 0.02 -0.01 -0.05 -0.03 0.11 -0.03 -0.07 0.00 0.08 14 1 -0.14 -0.04 -0.04 -0.07 0.08 -0.02 0.23 0.11 0.04 15 1 0.07 0.01 0.08 -0.09 0.25 -0.04 -0.16 -0.10 -0.21 16 6 -0.02 -0.01 0.05 -0.03 -0.11 -0.03 0.07 0.00 -0.08 17 1 0.14 -0.03 0.04 -0.07 -0.08 -0.02 -0.23 0.11 -0.04 18 1 -0.07 0.01 -0.08 -0.09 -0.25 -0.04 0.16 -0.09 0.21 19 6 -0.10 0.09 -0.12 0.01 -0.01 0.00 0.01 -0.01 0.00 20 6 0.10 0.09 0.12 0.01 0.01 0.00 -0.01 -0.01 0.00 21 8 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 22 8 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8943 1310.5553 1324.9284 Red. masses -- 1.2273 2.4314 1.4237 Frc consts -- 1.2256 2.4605 1.4725 IR Inten -- 1.7868 235.1554 84.1921 Raman Activ -- 12.0573 49.6464 2.6776 Depolar (P) -- 0.7500 0.2574 0.2466 Depolar (U) -- 0.8571 0.4094 0.3956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 2 6 0.03 -0.04 0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 3 6 -0.03 -0.04 -0.06 0.02 0.01 0.03 -0.01 0.00 0.01 4 6 0.01 0.04 0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 5 1 -0.07 0.35 -0.21 -0.06 0.37 -0.22 -0.09 0.38 -0.20 6 1 0.07 0.35 0.21 -0.06 -0.37 -0.22 -0.09 -0.39 -0.20 7 6 -0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 8 1 0.05 -0.01 -0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 9 6 0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 10 1 -0.05 -0.01 0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 11 1 -0.29 -0.06 -0.46 0.18 0.02 0.31 0.26 0.02 0.29 12 1 0.29 -0.06 0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 13 6 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 14 1 0.02 -0.03 0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 15 1 0.03 -0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 16 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 17 1 -0.02 -0.04 -0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 18 1 -0.03 -0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 19 6 0.00 0.00 0.00 0.14 -0.07 0.12 -0.08 0.04 -0.08 20 6 0.00 0.00 0.00 0.14 0.08 0.12 -0.08 -0.04 -0.08 21 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1381.9698 1411.7516 1430.0782 Red. masses -- 1.1093 1.7968 1.0827 Frc consts -- 1.2482 2.1099 1.3046 IR Inten -- 4.0388 17.9736 1.2401 Raman Activ -- 10.0232 39.7491 5.5596 Depolar (P) -- 0.6894 0.2814 0.7500 Depolar (U) -- 0.8162 0.4392 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.04 -0.07 0.07 -0.01 0.00 -0.01 2 6 0.03 0.01 -0.03 -0.08 0.00 -0.07 0.02 0.00 -0.02 3 6 0.03 -0.01 -0.03 -0.08 0.00 -0.07 -0.02 0.00 0.02 4 6 -0.01 -0.01 0.00 0.04 0.07 0.07 0.01 0.00 0.01 5 1 -0.03 0.16 -0.09 0.05 -0.13 0.10 0.00 -0.03 0.01 6 1 -0.02 -0.16 -0.09 0.05 0.13 0.10 0.00 -0.03 -0.01 7 6 0.02 0.01 -0.01 0.02 0.03 -0.02 0.00 -0.01 -0.01 8 1 -0.09 -0.04 0.01 -0.18 -0.10 -0.02 0.00 0.06 0.04 9 6 0.02 -0.01 -0.01 0.02 -0.03 -0.02 0.00 -0.01 0.01 10 1 -0.09 0.04 0.01 -0.18 0.10 -0.02 0.00 0.06 -0.04 11 1 0.01 -0.03 0.14 0.02 0.00 0.04 0.03 0.01 0.01 12 1 0.01 0.03 0.14 0.02 0.00 0.04 -0.03 0.01 -0.01 13 6 -0.02 0.00 0.04 0.05 -0.09 0.02 -0.03 0.00 0.04 14 1 0.18 -0.22 0.13 -0.26 0.44 -0.19 -0.13 0.45 -0.13 15 1 -0.30 0.43 -0.23 -0.12 0.25 -0.09 0.18 -0.45 0.12 16 6 -0.02 0.00 0.04 0.06 0.09 0.02 0.03 0.00 -0.04 17 1 0.18 0.22 0.13 -0.26 -0.44 -0.19 0.14 0.45 0.13 18 1 -0.30 -0.43 -0.23 -0.12 -0.25 -0.09 -0.18 -0.45 -0.12 19 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 20 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -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 -0.01 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1457.0316 1517.3151 1533.2030 Red. masses -- 1.6116 1.3733 1.4125 Frc consts -- 2.0158 1.8628 1.9563 IR Inten -- 0.0003 5.6854 2.7824 Raman Activ -- 0.5618 0.2034 0.5676 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 4 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 5 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 6 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 7 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 8 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 9 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 10 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 11 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 12 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 13 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 14 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 15 1 -0.02 0.03 -0.01 0.20 -0.40 0.14 -0.03 0.06 -0.05 16 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 17 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 18 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 19 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.3101 1606.6579 1653.2211 Red. masses -- 2.4032 1.7328 1.1182 Frc consts -- 3.3987 2.6354 1.8007 IR Inten -- 40.9186 5.1442 7.5767 Raman Activ -- 84.7715 2.3607 19.2190 Depolar (P) -- 0.3083 0.7362 0.7500 Depolar (U) -- 0.4713 0.8481 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 2 6 -0.06 0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 0.02 3 6 -0.06 -0.06 -0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 4 6 0.01 0.08 0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 5 1 -0.02 0.18 -0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 6 1 -0.02 -0.17 -0.12 -0.10 -0.26 -0.24 -0.01 -0.09 -0.03 7 6 0.04 0.19 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 8 1 -0.32 -0.15 -0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 9 6 0.04 -0.19 -0.01 0.01 -0.06 0.00 0.00 0.00 0.00 10 1 -0.32 0.15 -0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 11 1 0.21 -0.04 0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 12 1 0.21 0.04 0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 13 6 0.00 0.07 -0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 14 1 0.08 -0.24 0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 15 1 0.17 -0.30 0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 16 6 0.00 -0.07 -0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 17 1 0.08 0.24 0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 18 1 0.17 0.31 0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 19 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.5051 1685.2390 1721.8057 Red. masses -- 2.7269 1.2861 2.9355 Frc consts -- 4.4353 2.1520 5.1274 IR Inten -- 12.8412 4.9522 12.9355 Raman Activ -- 16.8274 18.5057 7.8102 Depolar (P) -- 0.5627 0.6623 0.7500 Depolar (U) -- 0.7201 0.7968 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 2 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 3 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 4 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 -0.08 -0.11 -0.18 5 1 0.05 -0.22 0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 6 1 0.05 0.22 0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 7 6 0.01 0.17 0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 8 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 -0.03 0.00 0.02 9 6 0.01 -0.17 0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 10 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 11 1 0.00 0.07 0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 12 1 0.00 -0.07 0.07 0.00 0.04 -0.01 0.16 0.09 0.20 13 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 14 1 0.27 0.24 -0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 15 1 0.03 0.25 0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 16 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 17 1 0.26 -0.24 -0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 18 1 0.03 -0.25 0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 19 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.2087 2064.7508 3203.9831 Red. masses -- 12.7505 12.3292 1.0681 Frc consts -- 29.4577 30.9686 6.4600 IR Inten -- 656.0356 253.0354 14.9442 Raman Activ -- 21.6745 81.6698 53.2489 Depolar (P) -- 0.7500 0.1509 0.7500 Depolar (U) -- 0.8571 0.2622 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 -0.02 -0.06 -0.02 -0.04 -0.05 -0.02 0.00 0.00 0.00 8 1 0.06 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 9 6 0.02 -0.06 0.02 -0.04 0.05 -0.02 0.00 0.00 0.00 10 1 -0.06 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 11 1 -0.05 0.00 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 12 1 0.05 0.00 0.00 0.04 0.01 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.06 0.19 15 1 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.58 0.20 -0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 17 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.06 -0.19 18 1 0.01 0.01 0.01 0.01 0.02 0.00 -0.58 0.20 0.28 19 6 0.24 0.51 0.15 0.20 0.54 0.12 0.00 0.00 0.00 20 6 -0.24 0.51 -0.15 0.20 -0.54 0.12 0.00 0.00 0.00 21 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 -0.12 0.31 -0.07 0.00 0.00 0.00 23 8 -0.14 -0.34 -0.08 -0.12 -0.31 -0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1094 3245.6823 3268.0664 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7913 6.9137 IR Inten -- 28.1758 8.4988 27.0016 Raman Activ -- 207.1536 32.5717 79.0069 Depolar (P) -- 0.1379 0.7500 0.7170 Depolar (U) -- 0.2424 0.8571 0.8352 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 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 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 11 1 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 12 1 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 13 6 -0.04 -0.03 0.00 0.02 -0.01 -0.06 0.02 -0.01 -0.06 14 1 -0.03 0.09 0.26 -0.03 0.24 0.64 -0.03 0.23 0.61 15 1 0.56 0.19 -0.27 -0.16 -0.06 0.06 -0.23 -0.09 0.10 16 6 -0.04 0.02 0.00 -0.02 -0.01 0.06 0.02 0.01 -0.06 17 1 -0.03 -0.09 0.26 0.03 0.24 -0.64 -0.03 -0.23 0.61 18 1 0.55 -0.19 -0.27 0.16 -0.06 -0.06 -0.23 0.09 0.10 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 -- 3351.7454 3356.0216 3370.0624 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1930 7.2226 7.3138 IR Inten -- 0.5920 0.6183 5.4245 Raman Activ -- 18.3245 97.8658 28.3691 Depolar (P) -- 0.7473 0.5656 0.7500 Depolar (U) -- 0.8554 0.7226 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.01 0.01 0.02 -0.02 -0.02 -0.04 2 6 -0.01 -0.04 0.00 -0.01 -0.06 0.01 0.00 -0.04 0.01 3 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.04 -0.01 4 6 -0.02 0.02 -0.03 0.01 -0.01 0.01 0.02 -0.02 0.04 5 1 -0.21 -0.21 -0.30 -0.15 -0.15 -0.21 0.28 0.27 0.39 6 1 0.22 -0.22 0.32 -0.13 0.13 -0.18 -0.28 0.27 -0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 11 1 -0.09 0.57 0.04 0.10 -0.62 -0.05 -0.06 0.42 0.04 12 1 0.08 0.52 -0.04 0.10 0.66 -0.05 0.07 0.43 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.01 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 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 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 61 62 63 A A A Frequencies -- 3384.8961 3454.6500 3473.0260 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4113 7.6692 7.8201 IR Inten -- 3.2097 0.5723 2.0933 Raman Activ -- 150.3195 42.9705 76.2949 Depolar (P) -- 0.1575 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.02 0.04 -0.04 8 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.27 -0.42 0.49 9 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.28 0.43 0.49 11 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 12 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 15 1 -0.01 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 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 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 -- 1459.367122016.636512683.77947 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00001 Z -0.01856 -0.00001 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03227 Rotational constants (GHZ): 1.23666 0.89493 0.67246 1 imaginary frequencies ignored. Zero-point vibrational energy 513195.1 (Joules/Mol) 122.65657 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.32 204.26 219.35 275.72 288.39 (Kelvin) 375.06 378.34 582.98 630.77 708.25 855.11 889.73 915.28 934.62 985.02 1150.62 1174.04 1197.00 1215.21 1240.46 1275.98 1341.08 1370.85 1382.61 1384.21 1459.01 1543.17 1544.73 1590.54 1611.36 1652.29 1675.41 1679.41 1700.39 1706.37 1873.13 1885.59 1906.27 1988.34 2031.19 2057.56 2096.34 2183.08 2205.93 2229.11 2311.62 2378.61 2390.53 2424.68 2477.29 2849.08 2970.71 4609.81 4637.33 4669.81 4702.01 4822.41 4828.56 4848.76 4870.10 4970.46 4996.90 Zero-point correction= 0.195466 (Hartree/Particle) Thermal correction to Energy= 0.204892 Thermal correction to Enthalpy= 0.205837 Thermal correction to Gibbs Free Energy= 0.160235 Sum of electronic and zero-point Energies= -605.414902 Sum of electronic and thermal Energies= -605.405476 Sum of electronic and thermal Enthalpies= -605.404532 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.572 36.965 95.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.794 31.003 24.092 Vibration 1 0.597 1.971 4.303 Vibration 2 0.615 1.911 2.777 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.212 Vibration 5 0.638 1.839 2.129 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198303D-73 -73.702670 -169.706669 Total V=0 0.160365D+17 16.205110 37.313645 Vib (Bot) 0.211056D-87 -87.675601 -201.880533 Vib (Bot) 1 0.318177D+01 0.502668 1.157437 Vib (Bot) 2 0.143151D+01 0.155795 0.358732 Vib (Bot) 3 0.132906D+01 0.123546 0.284475 Vib (Bot) 4 0.104374D+01 0.018594 0.042814 Vib (Bot) 5 0.994601D+00 -0.002351 -0.005414 Vib (Bot) 6 0.744838D+00 -0.127938 -0.294589 Vib (Bot) 7 0.737557D+00 -0.132205 -0.304412 Vib (Bot) 8 0.438200D+00 -0.358328 -0.825080 Vib (Bot) 9 0.394812D+00 -0.403610 -0.929346 Vib (Bot) 10 0.336159D+00 -0.473455 -1.090171 Vib (Bot) 11 0.252704D+00 -0.597388 -1.375536 Vib (Bot) 12 0.236884D+00 -0.625463 -1.440183 Vib (V=0) 0.170678D+03 2.232178 5.139781 Vib (V=0) 1 0.372081D+01 0.570638 1.313942 Vib (V=0) 2 0.201632D+01 0.304560 0.701275 Vib (V=0) 3 0.192000D+01 0.283302 0.652327 Vib (V=0) 4 0.165732D+01 0.219408 0.505205 Vib (V=0) 5 0.161321D+01 0.207690 0.478225 Vib (V=0) 6 0.139710D+01 0.145227 0.334397 Vib (V=0) 7 0.139106D+01 0.143346 0.330067 Vib (V=0) 8 0.116485D+01 0.066268 0.152588 Vib (V=0) 9 0.113708D+01 0.055793 0.128467 Vib (V=0) 10 0.110250D+01 0.042378 0.097578 Vib (V=0) 11 0.106023D+01 0.025401 0.058487 Vib (V=0) 12 0.105328D+01 0.022542 0.051905 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100604D+07 6.002616 13.821534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056944 -0.000071275 -0.000001058 2 6 0.000000509 0.000058689 0.000051947 3 6 0.000019277 0.000014808 0.000040352 4 6 0.000071357 0.000052254 0.000033858 5 1 -0.000028130 0.000005741 -0.000010813 6 1 -0.000015931 -0.000006762 -0.000002787 7 6 -0.000031735 0.000025313 -0.000069834 8 1 -0.000024531 0.000013549 0.000011461 9 6 -0.000026101 -0.000066435 -0.000042387 10 1 -0.000019004 -0.000003797 0.000011123 11 1 -0.000016255 -0.000008563 -0.000011361 12 1 -0.000017541 -0.000029145 0.000001810 13 6 0.000000628 0.000015195 0.000010155 14 1 0.000001018 0.000000402 0.000002338 15 1 0.000004422 0.000003219 0.000000709 16 6 0.000000809 -0.000007415 -0.000002211 17 1 0.000003899 -0.000005976 0.000002303 18 1 0.000002050 -0.000002649 -0.000001312 19 6 0.000013486 -0.000010391 -0.000009534 20 6 -0.000007660 0.000014104 -0.000026387 21 8 0.000031194 0.000001402 0.000009889 22 8 -0.000010459 0.000019453 0.000004799 23 8 -0.000008244 -0.000011720 -0.000003059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071357 RMS 0.000026098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045123 RMS 0.000010049 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02869 0.00098 0.00339 0.00753 0.00961 Eigenvalues --- 0.01163 0.01164 0.01337 0.01371 0.01592 Eigenvalues --- 0.01709 0.01752 0.02209 0.02637 0.02742 Eigenvalues --- 0.03266 0.03777 0.04293 0.04348 0.04441 Eigenvalues --- 0.04496 0.04931 0.05884 0.07319 0.07623 Eigenvalues --- 0.07714 0.08148 0.08604 0.09213 0.09794 Eigenvalues --- 0.10386 0.12421 0.12783 0.14040 0.14112 Eigenvalues --- 0.16179 0.17251 0.20459 0.20991 0.24029 Eigenvalues --- 0.26476 0.27191 0.28043 0.29555 0.30443 Eigenvalues --- 0.32039 0.33153 0.34655 0.35544 0.36316 Eigenvalues --- 0.36514 0.36719 0.37004 0.37690 0.37951 Eigenvalues --- 0.38471 0.40087 0.40131 0.47278 0.47644 Eigenvalues --- 0.51535 1.01401 1.02688 Eigenvectors required to have negative eigenvalues: R9 R4 R16 R19 R10 1 -0.41161 -0.41157 -0.26880 -0.26875 -0.19434 R5 D60 D66 D82 D72 1 -0.19428 -0.15874 0.15874 -0.13427 0.13425 Angle between quadratic step and forces= 73.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022609 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59026 -0.00003 0.00000 0.00008 0.00008 2.59034 R2 2.63844 0.00004 0.00000 -0.00002 -0.00002 2.63842 R3 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R4 4.21676 0.00003 0.00000 -0.00081 -0.00081 4.21595 R5 4.64958 0.00002 0.00000 0.00033 0.00033 4.64991 R6 2.02953 0.00002 0.00000 0.00008 0.00008 2.02961 R7 2.86801 0.00000 0.00000 0.00003 0.00003 2.86804 R8 2.59020 0.00000 0.00000 0.00014 0.00014 2.59034 R9 4.21613 0.00005 0.00000 -0.00019 -0.00019 4.21595 R10 4.64938 0.00002 0.00000 0.00053 0.00053 4.64991 R11 2.02963 -0.00001 0.00000 -0.00002 -0.00002 2.02961 R12 2.86803 0.00000 0.00000 0.00001 0.00001 2.86804 R13 2.02613 0.00000 0.00000 0.00001 0.00001 2.02614 R14 2.01275 -0.00004 0.00000 -0.00004 -0.00004 2.01271 R15 2.58916 -0.00002 0.00000 0.00009 0.00009 2.58926 R16 4.93981 0.00002 0.00000 -0.00121 -0.00121 4.93860 R17 2.79828 -0.00001 0.00000 -0.00002 -0.00002 2.79825 R18 2.01274 -0.00003 0.00000 -0.00002 -0.00002 2.01271 R19 4.93926 0.00001 0.00000 -0.00066 -0.00066 4.93860 R20 2.79828 0.00000 0.00000 -0.00003 -0.00003 2.79825 R21 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R22 2.05031 0.00001 0.00000 0.00001 0.00001 2.05031 R23 2.94820 0.00001 0.00000 0.00011 0.00011 2.94830 R24 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R25 2.05032 0.00000 0.00000 0.00000 0.00000 2.05031 R26 2.63448 0.00000 0.00000 0.00002 0.00002 2.63450 R27 2.25203 0.00001 0.00000 0.00002 0.00002 2.25205 R28 2.63445 0.00000 0.00000 0.00005 0.00005 2.63450 R29 2.25203 0.00002 0.00000 0.00002 0.00002 2.25205 A1 2.07497 0.00000 0.00000 -0.00007 -0.00007 2.07489 A2 2.09488 0.00000 0.00000 0.00003 0.00003 2.09490 A3 2.08579 -0.00001 0.00000 -0.00009 -0.00009 2.08570 A4 1.70861 0.00002 0.00000 0.00050 0.00050 1.70911 A5 2.15428 0.00001 0.00000 0.00046 0.00046 2.15474 A6 2.08003 -0.00001 0.00000 -0.00008 -0.00008 2.07995 A7 2.09698 0.00000 0.00000 -0.00019 -0.00019 2.09679 A8 1.63856 0.00000 0.00000 0.00023 0.00023 1.63880 A9 1.44908 -0.00001 0.00000 -0.00023 -0.00023 1.44885 A10 1.44130 0.00000 0.00000 0.00024 0.00024 1.44155 A11 2.03510 0.00001 0.00000 0.00009 0.00009 2.03519 A12 1.70874 0.00001 0.00000 0.00037 0.00037 1.70911 A13 2.15443 0.00001 0.00000 0.00031 0.00031 2.15474 A14 2.07992 0.00000 0.00000 0.00003 0.00003 2.07995 A15 2.09697 0.00000 0.00000 -0.00017 -0.00017 2.09679 A16 1.63873 0.00000 0.00000 0.00007 0.00007 1.63880 A17 1.44912 -0.00001 0.00000 -0.00027 -0.00027 1.44885 A18 1.44140 0.00000 0.00000 0.00015 0.00015 1.44155 A19 2.03512 0.00000 0.00000 0.00007 0.00007 2.03519 A20 2.07499 -0.00001 0.00000 -0.00009 -0.00009 2.07489 A21 2.08578 0.00000 0.00000 -0.00009 -0.00009 2.08570 A22 2.09486 0.00001 0.00000 0.00004 0.00004 2.09490 A23 1.87826 0.00000 0.00000 -0.00004 -0.00004 1.87822 A24 1.64780 0.00000 0.00000 -0.00018 -0.00018 1.64762 A25 2.21562 0.00000 0.00000 -0.00008 -0.00008 2.21554 A26 1.31627 0.00000 0.00000 0.00050 0.00050 1.31677 A27 2.10315 -0.00001 0.00000 -0.00008 -0.00008 2.10306 A28 2.29630 0.00000 0.00000 0.00010 0.00010 2.29640 A29 1.88800 0.00001 0.00000 -0.00002 -0.00002 1.88798 A30 1.48122 -0.00001 0.00000 -0.00026 -0.00026 1.48096 A31 1.87820 0.00000 0.00000 0.00002 0.00002 1.87822 A32 1.64770 0.00000 0.00000 -0.00008 -0.00008 1.64762 A33 2.21559 0.00001 0.00000 -0.00005 -0.00005 2.21554 A34 2.29630 0.00000 0.00000 0.00010 0.00010 2.29640 A35 1.88795 0.00001 0.00000 0.00002 0.00002 1.88798 A36 1.31649 0.00000 0.00000 0.00028 0.00028 1.31677 A37 2.10320 -0.00002 0.00000 -0.00014 -0.00014 2.10306 A38 1.48106 0.00000 0.00000 -0.00010 -0.00010 1.48096 A39 1.93122 0.00000 0.00000 0.00001 0.00001 1.93122 A40 1.86464 0.00000 0.00000 0.00005 0.00005 1.86469 A41 1.96307 0.00000 0.00000 -0.00007 -0.00007 1.96300 A42 1.86321 0.00000 0.00000 0.00002 0.00002 1.86323 A43 1.93865 -0.00001 0.00000 0.00000 0.00000 1.93864 A44 1.89847 0.00001 0.00000 0.00000 0.00000 1.89847 A45 1.96308 0.00000 0.00000 -0.00008 -0.00008 1.96300 A46 1.93121 0.00000 0.00000 0.00001 0.00001 1.93122 A47 1.86466 0.00000 0.00000 0.00004 0.00004 1.86469 A48 1.93861 0.00000 0.00000 0.00003 0.00003 1.93864 A49 1.89848 0.00001 0.00000 0.00000 0.00000 1.89847 A50 1.86323 0.00000 0.00000 0.00001 0.00001 1.86323 A51 1.85216 -0.00001 0.00000 -0.00004 -0.00004 1.85212 A52 2.29250 0.00000 0.00000 0.00001 0.00001 2.29252 A53 2.13847 0.00001 0.00000 0.00002 0.00002 2.13850 A54 1.85219 -0.00002 0.00000 -0.00007 -0.00007 1.85212 A55 2.29245 0.00001 0.00000 0.00007 0.00007 2.29252 A56 2.13850 0.00001 0.00000 0.00000 0.00000 2.13850 A57 1.93223 0.00001 0.00000 0.00002 0.00002 1.93225 D1 -1.13109 0.00000 0.00000 0.00004 0.00004 -1.13105 D2 -1.17673 0.00000 0.00000 0.00005 0.00005 -1.17668 D3 -2.95089 0.00001 0.00000 0.00011 0.00011 -2.95078 D4 0.60000 0.00001 0.00000 0.00058 0.00058 0.60058 D5 1.75931 -0.00001 0.00000 -0.00060 -0.00060 1.75872 D6 1.71368 -0.00001 0.00000 -0.00059 -0.00059 1.71309 D7 -0.06049 0.00000 0.00000 -0.00053 -0.00053 -0.06102 D8 -2.79278 0.00000 0.00000 -0.00006 -0.00006 -2.79284 D9 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D10 2.89158 -0.00001 0.00000 -0.00046 -0.00046 2.89112 D11 -2.89190 0.00002 0.00000 0.00078 0.00078 -2.89112 D12 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D13 0.98157 0.00000 0.00000 -0.00017 -0.00017 0.98140 D14 -0.94971 -0.00001 0.00000 -0.00008 -0.00008 -0.94978 D15 -1.13329 0.00000 0.00000 -0.00011 -0.00011 -1.13340 D16 -3.06457 -0.00001 0.00000 -0.00001 -0.00001 -3.06459 D17 -0.56434 -0.00002 0.00000 -0.00074 -0.00074 -0.56509 D18 -2.74381 -0.00001 0.00000 -0.00074 -0.00074 -2.74455 D19 1.51752 -0.00001 0.00000 -0.00077 -0.00077 1.51674 D20 1.20644 0.00001 0.00000 -0.00005 -0.00005 1.20639 D21 -0.97303 0.00001 0.00000 -0.00004 -0.00004 -0.97307 D22 -2.99489 0.00001 0.00000 -0.00008 -0.00008 -2.99497 D23 1.60914 0.00000 0.00000 -0.00009 -0.00009 1.60905 D24 -0.57033 0.00000 0.00000 -0.00009 -0.00009 -0.57041 D25 -2.59218 0.00000 0.00000 -0.00012 -0.00012 -2.59231 D26 2.97637 -0.00001 0.00000 -0.00024 -0.00024 2.97613 D27 0.79691 -0.00001 0.00000 -0.00024 -0.00024 0.79667 D28 -1.22495 -0.00001 0.00000 -0.00027 -0.00027 -1.22522 D29 1.13150 -0.00001 0.00000 -0.00045 -0.00045 1.13105 D30 -1.75891 0.00001 0.00000 0.00020 0.00020 -1.75872 D31 1.17709 -0.00001 0.00000 -0.00042 -0.00042 1.17668 D32 -1.71332 0.00001 0.00000 0.00023 0.00023 -1.71309 D33 2.95133 -0.00002 0.00000 -0.00055 -0.00055 2.95078 D34 0.06092 0.00000 0.00000 0.00010 0.00010 0.06102 D35 -0.59987 -0.00002 0.00000 -0.00071 -0.00071 -0.60058 D36 2.79290 0.00000 0.00000 -0.00007 -0.00007 2.79284 D37 -0.98145 0.00000 0.00000 0.00005 0.00005 -0.98140 D38 0.94973 0.00001 0.00000 0.00005 0.00005 0.94978 D39 1.13346 0.00000 0.00000 -0.00006 -0.00006 1.13340 D40 3.06464 0.00001 0.00000 -0.00005 -0.00005 3.06459 D41 2.74412 0.00001 0.00000 0.00042 0.00042 2.74455 D42 -1.51723 0.00001 0.00000 0.00048 0.00048 -1.51675 D43 0.56461 0.00001 0.00000 0.00048 0.00048 0.56509 D44 0.97309 -0.00001 0.00000 -0.00002 -0.00002 0.97307 D45 2.99493 -0.00001 0.00000 0.00004 0.00004 2.99497 D46 -1.20642 0.00000 0.00000 0.00003 0.00003 -1.20639 D47 0.57041 0.00000 0.00000 0.00001 0.00001 0.57041 D48 2.59224 0.00000 0.00000 0.00007 0.00007 2.59231 D49 -1.60911 0.00001 0.00000 0.00006 0.00006 -1.60905 D50 -0.79692 0.00001 0.00000 0.00025 0.00025 -0.79667 D51 1.22491 0.00001 0.00000 0.00031 0.00031 1.22522 D52 -2.97644 0.00002 0.00000 0.00030 0.00030 -2.97613 D53 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D54 1.79505 0.00000 0.00000 0.00062 0.00062 1.79567 D55 -0.02450 0.00000 0.00000 0.00011 0.00011 -0.02440 D56 -1.76109 0.00000 0.00000 0.00018 0.00018 -1.76091 D57 -1.79506 0.00000 0.00000 -0.00062 -0.00062 -1.79567 D58 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D59 -1.81945 0.00000 0.00000 -0.00062 -0.00062 -1.82007 D60 2.72715 0.00000 0.00000 -0.00055 -0.00055 2.72660 D61 0.02417 0.00001 0.00000 0.00023 0.00023 0.02440 D62 1.81933 0.00000 0.00000 0.00075 0.00075 1.82007 D63 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D64 -1.73681 0.00000 0.00000 0.00030 0.00030 -1.73651 D65 1.76103 0.00000 0.00000 -0.00012 -0.00012 1.76091 D66 -2.72700 0.00000 0.00000 0.00040 0.00040 -2.72660 D67 1.73663 0.00000 0.00000 -0.00012 -0.00012 1.73651 D68 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D69 1.83563 0.00000 0.00000 -0.00040 -0.00040 1.83523 D70 -1.29530 0.00000 0.00000 -0.00037 -0.00037 -1.29567 D71 -2.84596 0.00000 0.00000 0.00018 0.00018 -2.84578 D72 0.30630 0.00000 0.00000 0.00021 0.00021 0.30651 D73 -0.08720 0.00000 0.00000 -0.00028 -0.00028 -0.08749 D74 3.06505 0.00000 0.00000 -0.00025 -0.00025 3.06480 D75 2.22006 0.00000 0.00000 -0.00028 -0.00028 2.21979 D76 -0.91086 0.00000 0.00000 -0.00024 -0.00024 -0.91111 D77 -1.83559 0.00000 0.00000 0.00036 0.00036 -1.83523 D78 1.29540 0.00000 0.00000 0.00026 0.00026 1.29567 D79 0.08713 0.00001 0.00000 0.00036 0.00036 0.08749 D80 -3.06507 0.00000 0.00000 0.00027 0.00027 -3.06480 D81 2.84581 0.00001 0.00000 -0.00003 -0.00003 2.84578 D82 -0.30638 0.00000 0.00000 -0.00013 -0.00013 -0.30651 D83 -2.22007 0.00001 0.00000 0.00028 0.00028 -2.21979 D84 0.91092 0.00000 0.00000 0.00019 0.00019 0.91111 D85 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D86 2.17519 0.00000 0.00000 0.00019 0.00019 2.17538 D87 -2.06224 0.00000 0.00000 0.00022 0.00022 -2.06202 D88 -2.17564 0.00000 0.00000 0.00026 0.00026 -2.17538 D89 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D90 2.04551 0.00000 0.00000 0.00027 0.00027 2.04578 D91 2.06179 0.00000 0.00000 0.00023 0.00023 2.06203 D92 -2.04599 0.00000 0.00000 0.00021 0.00021 -2.04578 D93 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D94 0.14603 0.00001 0.00000 0.00053 0.00053 0.14655 D95 -3.00506 0.00001 0.00000 0.00050 0.00050 -3.00456 D96 -0.14600 -0.00001 0.00000 -0.00055 -0.00055 -0.14655 D97 3.00503 0.00000 0.00000 -0.00047 -0.00047 3.00456 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-8.004996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3962 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0722 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2314 -DE/DX = 0.0 ! ! R5 R(2,8) 2.4604 -DE/DX = 0.0 ! ! R6 R(2,12) 1.074 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5177 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3707 -DE/DX = 0.0 ! ! R9 R(3,9) 2.2311 -DE/DX = 0.0 ! ! R10 R(3,10) 2.4603 -DE/DX = 0.0 ! ! R11 R(3,11) 1.074 -DE/DX = 0.0 ! ! R12 R(3,13) 1.5177 -DE/DX = 0.0 ! ! R13 R(4,6) 1.0722 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0651 -DE/DX = 0.0 ! ! R15 R(7,9) 1.3701 -DE/DX = 0.0 ! ! R16 R(7,12) 2.614 -DE/DX = 0.0 ! ! R17 R(7,19) 1.4808 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0651 -DE/DX = 0.0 ! ! R19 R(9,11) 2.6137 -DE/DX = 0.0 ! ! R20 R(9,20) 1.4808 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0817 -DE/DX = 0.0 ! ! R22 R(13,15) 1.085 -DE/DX = 0.0 ! ! R23 R(13,16) 1.5601 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0817 -DE/DX = 0.0 ! ! R25 R(16,18) 1.085 -DE/DX = 0.0 ! ! R26 R(19,21) 1.3941 -DE/DX = 0.0 ! ! R27 R(19,23) 1.1917 -DE/DX = 0.0 ! ! R28 R(20,21) 1.3941 -DE/DX = 0.0 ! ! R29 R(20,22) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8868 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0276 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.5069 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.8962 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.4309 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.1772 -DE/DX = 0.0 ! ! A7 A(1,2,16) 120.1481 -DE/DX = 0.0 ! ! A8 A(7,2,16) 93.8828 -DE/DX = 0.0 ! ! A9 A(8,2,12) 83.026 -DE/DX = 0.0 ! ! A10 A(8,2,16) 82.5806 -DE/DX = 0.0 ! ! A11 A(12,2,16) 116.6026 -DE/DX = 0.0 ! ! A12 A(4,3,9) 97.9036 -DE/DX = 0.0 ! ! A13 A(4,3,10) 123.4395 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.1704 -DE/DX = 0.0 ! ! A15 A(4,3,13) 120.1473 -DE/DX = 0.0 ! ! A16 A(9,3,13) 93.8925 -DE/DX = 0.0 ! ! A17 A(10,3,11) 83.0285 -DE/DX = 0.0 ! ! A18 A(10,3,13) 82.586 -DE/DX = 0.0 ! ! A19 A(11,3,13) 116.6037 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.8879 -DE/DX = 0.0 ! ! A21 A(1,4,6) 119.5067 -DE/DX = 0.0 ! ! A22 A(3,4,6) 120.0268 -DE/DX = 0.0 ! ! A23 A(2,7,9) 107.6165 -DE/DX = 0.0 ! ! A24 A(2,7,19) 94.4118 -DE/DX = 0.0 ! ! A25 A(8,7,9) 126.9458 -DE/DX = 0.0 ! ! A26 A(8,7,12) 75.4166 -DE/DX = 0.0 ! ! A27 A(8,7,19) 120.5014 -DE/DX = 0.0 ! ! A28 A(9,7,12) 131.5683 -DE/DX = 0.0 ! ! A29 A(9,7,19) 108.1742 -DE/DX = 0.0 ! ! A30 A(12,7,19) 84.8678 -DE/DX = 0.0 ! ! A31 A(3,9,7) 107.6127 -DE/DX = 0.0 ! ! A32 A(3,9,20) 94.4062 -DE/DX = 0.0 ! ! A33 A(7,9,10) 126.9438 -DE/DX = 0.0 ! ! A34 A(7,9,11) 131.5682 -DE/DX = 0.0 ! ! A35 A(7,9,20) 108.1717 -DE/DX = 0.0 ! ! A36 A(10,9,11) 75.4293 -DE/DX = 0.0 ! ! A37 A(10,9,20) 120.5045 -DE/DX = 0.0 ! ! A38 A(11,9,20) 84.8585 -DE/DX = 0.0 ! ! A39 A(3,13,14) 110.6505 -DE/DX = 0.0 ! ! A40 A(3,13,15) 106.836 -DE/DX = 0.0 ! ! A41 A(3,13,16) 112.4758 -DE/DX = 0.0 ! ! A42 A(14,13,15) 106.7541 -DE/DX = 0.0 ! ! A43 A(14,13,16) 111.0762 -DE/DX = 0.0 ! ! A44 A(15,13,16) 108.7743 -DE/DX = 0.0 ! ! A45 A(2,16,13) 112.4762 -DE/DX = 0.0 ! ! A46 A(2,16,17) 110.6503 -DE/DX = 0.0 ! ! A47 A(2,16,18) 106.837 -DE/DX = 0.0 ! ! A48 A(13,16,17) 111.0741 -DE/DX = 0.0 ! ! A49 A(13,16,18) 108.7746 -DE/DX = 0.0 ! ! A50 A(17,16,18) 106.755 -DE/DX = 0.0 ! ! A51 A(7,19,21) 106.121 -DE/DX = 0.0 ! ! A52 A(7,19,23) 131.3507 -DE/DX = 0.0 ! ! A53 A(21,19,23) 122.5255 -DE/DX = 0.0 ! ! A54 A(9,20,21) 106.1229 -DE/DX = 0.0 ! ! A55 A(9,20,22) 131.3475 -DE/DX = 0.0 ! ! A56 A(21,20,22) 122.5267 -DE/DX = 0.0 ! ! A57 A(19,21,20) 110.7085 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -64.8068 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -67.4216 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -169.0736 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 34.3776 -DE/DX = 0.0 ! ! D5 D(5,1,2,7) 100.8012 -DE/DX = 0.0 ! ! D6 D(5,1,2,8) 98.1865 -DE/DX = 0.0 ! ! D7 D(5,1,2,12) -3.4656 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -160.0144 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0094 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) 165.6751 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -165.6936 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.0091 -DE/DX = 0.0 ! ! D13 D(1,2,7,9) 56.2401 -DE/DX = 0.0 ! ! D14 D(1,2,7,19) -54.4141 -DE/DX = 0.0 ! ! D15 D(16,2,7,9) -64.933 -DE/DX = 0.0 ! ! D16 D(16,2,7,19) -175.5871 -DE/DX = 0.0 ! ! D17 D(1,2,16,13) -32.3346 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) -157.2088 -DE/DX = 0.0 ! ! D19 D(1,2,16,18) 86.9473 -DE/DX = 0.0 ! ! D20 D(7,2,16,13) 69.1237 -DE/DX = 0.0 ! ! D21 D(7,2,16,17) -55.7505 -DE/DX = 0.0 ! ! D22 D(7,2,16,18) -171.5945 -DE/DX = 0.0 ! ! D23 D(8,2,16,13) 92.1969 -DE/DX = 0.0 ! ! D24 D(8,2,16,17) -32.6772 -DE/DX = 0.0 ! ! D25 D(8,2,16,18) -148.5212 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 170.5337 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6595 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -70.1845 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 64.8301 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -100.7783 -DE/DX = 0.0 ! ! D31 D(10,3,4,1) 67.4424 -DE/DX = 0.0 ! ! D32 D(10,3,4,6) -98.166 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) 169.0987 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 3.4903 -DE/DX = 0.0 ! ! D35 D(13,3,4,1) -34.37 -DE/DX = 0.0 ! ! D36 D(13,3,4,6) 160.0216 -DE/DX = 0.0 ! ! D37 D(4,3,9,7) -56.233 -DE/DX = 0.0 ! ! D38 D(4,3,9,20) 54.4156 -DE/DX = 0.0 ! ! D39 D(13,3,9,7) 64.9424 -DE/DX = 0.0 ! ! D40 D(13,3,9,20) 175.591 -DE/DX = 0.0 ! ! D41 D(4,3,13,14) 157.2267 -DE/DX = 0.0 ! ! D42 D(4,3,13,15) -86.9308 -DE/DX = 0.0 ! ! D43 D(4,3,13,16) 32.3498 -DE/DX = 0.0 ! ! D44 D(9,3,13,14) 55.7541 -DE/DX = 0.0 ! ! D45 D(9,3,13,15) 171.5966 -DE/DX = 0.0 ! ! D46 D(9,3,13,16) -69.1228 -DE/DX = 0.0 ! ! D47 D(10,3,13,14) 32.6819 -DE/DX = 0.0 ! ! D48 D(10,3,13,15) 148.5244 -DE/DX = 0.0 ! ! D49 D(10,3,13,16) -92.195 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6603 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 70.1822 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -170.5372 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0061 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 102.8489 -DE/DX = 0.0 ! ! D55 D(2,7,9,11) -1.404 -DE/DX = 0.0 ! ! D56 D(2,7,9,20) -100.9028 -DE/DX = 0.0 ! ! D57 D(8,7,9,3) -102.8492 -DE/DX = 0.0 ! ! D58 D(8,7,9,10) 0.0058 -DE/DX = 0.0 ! ! D59 D(8,7,9,11) -104.2471 -DE/DX = 0.0 ! ! D60 D(8,7,9,20) 156.2541 -DE/DX = 0.0 ! ! D61 D(12,7,9,3) 1.3848 -DE/DX = 0.0 ! ! D62 D(12,7,9,10) 104.2398 -DE/DX = 0.0 ! ! D63 D(12,7,9,11) -0.0131 -DE/DX = 0.0 ! ! D64 D(12,7,9,20) -99.5119 -DE/DX = 0.0 ! ! D65 D(19,7,9,3) 100.8994 -DE/DX = 0.0 ! ! D66 D(19,7,9,10) -156.2456 -DE/DX = 0.0 ! ! D67 D(19,7,9,11) 99.5015 -DE/DX = 0.0 ! ! D68 D(19,7,9,20) 0.0027 -DE/DX = 0.0 ! ! D69 D(2,7,19,21) 105.1738 -DE/DX = 0.0 ! ! D70 D(2,7,19,23) -74.2152 -DE/DX = 0.0 ! ! D71 D(8,7,19,21) -163.0616 -DE/DX = 0.0 ! ! D72 D(8,7,19,23) 17.5495 -DE/DX = 0.0 ! ! D73 D(9,7,19,21) -4.9965 -DE/DX = 0.0 ! ! D74 D(9,7,19,23) 175.6146 -DE/DX = 0.0 ! ! D75 D(12,7,19,21) 127.2003 -DE/DX = 0.0 ! ! D76 D(12,7,19,23) -52.1887 -DE/DX = 0.0 ! ! D77 D(3,9,20,21) -105.1713 -DE/DX = 0.0 ! ! D78 D(3,9,20,22) 74.2211 -DE/DX = 0.0 ! ! D79 D(7,9,20,21) 4.9922 -DE/DX = 0.0 ! ! D80 D(7,9,20,22) -175.6155 -DE/DX = 0.0 ! ! D81 D(10,9,20,21) 163.0531 -DE/DX = 0.0 ! ! D82 D(10,9,20,22) -17.5545 -DE/DX = 0.0 ! ! D83 D(11,9,20,21) -127.2006 -DE/DX = 0.0 ! ! D84 D(11,9,20,22) 52.1917 -DE/DX = 0.0 ! ! D85 D(3,13,16,2) -0.0119 -DE/DX = 0.0 ! ! D86 D(3,13,16,17) 124.6295 -DE/DX = 0.0 ! ! D87 D(3,13,16,18) -118.1576 -DE/DX = 0.0 ! ! D88 D(14,13,16,2) -124.655 -DE/DX = 0.0 ! ! D89 D(14,13,16,17) -0.0136 -DE/DX = 0.0 ! ! D90 D(14,13,16,18) 117.1992 -DE/DX = 0.0 ! ! D91 D(15,13,16,2) 118.1321 -DE/DX = 0.0 ! ! D92 D(15,13,16,17) -117.2265 -DE/DX = 0.0 ! ! D93 D(15,13,16,18) -0.0136 -DE/DX = 0.0 ! ! D94 D(7,19,21,20) 8.3667 -DE/DX = 0.0 ! ! D95 D(23,19,21,20) -172.1773 -DE/DX = 0.0 ! ! D96 D(9,20,21,19) -8.3653 -DE/DX = 0.0 ! ! D97 D(22,20,21,19) 172.1758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\15-Feb-2011\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Title Card Required\\0,1\C,0.9470650646,-0.7841161574,1.4888168423\C,1.3673 14445,-1.4467601795,0.3649279518\C,1.3680072363,1.27377349,0.364061250 3\C,0.9473334957,0.6120863947,1.4883175011\H,0.4141609927,-1.311819861 9,2.2550523617\H,0.4145091358,1.1405396068,2.2540929287\C,-0.252654551 4,-0.7712478838,-1.012968375\H,0.1405699143,-1.4118287065,-1.767603709 8\C,-0.2521272474,0.5988783815,-1.0134029065\H,0.1415211529,1.23864209 52,-1.7684978204\H,1.2068188661,2.3329809543,0.2889160532\H,1.20541281 41,-2.5058405519,0.2902597959\C,2.4790654293,0.6930048121,-0.491309881 1\H,2.4272781875,1.0817644961,-1.499384127\H,3.415677994,1.0419909975, -0.0692437537\C,2.4785592351,-0.8671143721,-0.4909402083\H,2.426279102 4,-1.2562803431,-1.498829555\H,3.4150477175,-1.2165153112,-0.068929931 9\C,-1.3505221767,-1.2324144622,-0.1327792417\C,-1.349617515,1.0613865 274,-0.1334396172\O,-1.8887526563,-0.0851234409,0.4482255651\O,-1.7585 308442,2.1546843202,0.1067517681\O,-1.7603051825,-2.3252416852,0.10808 65593\\Version=EM64L-G09RevB.01\State=1-A\HF=-605.6103681\RMSD=1.478e- 09\RMSF=2.610e-05\ZeroPoint=0.1954657\Thermal=0.2048924\Dipole=2.47364 22,-0.0012552,-0.9277624\DipoleDeriv=-0.3524956,0.3188314,-0.1570045,0 .4690606,-0.0910286,0.137226,0.1064087,-0.0356836,0.0378943,0.126553,- 0.1597405,-0.0755389,-0.093015,0.0869217,0.0206513,-0.4390385,0.171089 6,-0.2275457,0.126483,0.1597339,-0.0757051,0.0928931,0.0865436,-0.0206 399,-0.4393974,-0.170753,-0.2276597,-0.3528723,-0.3187632,-0.156993,-0 .4689465,-0.0903571,-0.1372183,0.1065491,0.0354749,0.0377351,0.1324995 ,-0.0606515,0.1196058,-0.0200292,0.0513431,0.0347398,0.0811759,0.01843 7,0.0508204,0.1325014,0.060682,0.1195341,0.0200528,0.0512668,-0.034778 5,0.0811698,-0.0184451,0.0509047,-0.2878702,-0.1740848,0.0030574,-0.52 00807,-0.0756664,-0.2195073,0.3251847,-0.0766086,0.0167857,0.072883,-0 .0008062,0.0340762,-0.0098178,0.0687644,-0.0324631,0.0651898,-0.028971 4,0.079813,-0.2868917,0.17415,0.0034333,0.5203293,-0.0759633,0.219516, 0.3251105,0.0764393,0.0168272,0.072866,0.0008581,0.0340637,0.0098676,0 .0688124,0.0324359,0.0651842,0.0289384,0.0797864,0.0631118,0.0169667,0 .0396007,0.0135497,-0.0326586,0.0015993,0.0473805,-0.0157581,0.0852294 ,0.0630232,-0.017006,0.0395375,-0.0135522,-0.0326255,-0.0015266,0.0473 423,0.0157692,0.085168,0.0653792,0.0603051,0.0759095,0.0167204,-0.0114 559,-0.0006764,0.0137774,-0.0884199,0.1855005,0.0580862,0.0281199,-0.0 494125,-0.0022478,0.0190411,0.0510953,0.0540819,0.0957769,-0.0944703,- 0.0986566,-0.0894268,-0.0172947,-0.0128001,0.0563336,-0.0199059,-0.028 4182,-0.0153115,0.0340681,0.0653127,-0.0603167,0.0759939,-0.0167389,-0 .0113659,0.0007388,0.0138164,0.0885082,0.1854016,0.0580682,-0.0281918, -0.0494765,0.0022049,0.0189895,-0.0511069,0.0539985,-0.095874,-0.09439 57,-0.098626,0.0895313,-0.0173175,0.0128836,0.0562909,0.0198844,-0.028 3451,0.0152926,0.0340915,1.3445191,0.2500502,-0.0659115,0.4496786,1.82 47294,0.0700037,-0.6152901,-0.0030463,0.4164707,1.3438104,-0.2496831,- 0.0659233,-0.4496235,1.8252052,-0.0707796,-0.6147559,0.0026569,0.41660 74,-0.7091344,-0.0002433,0.1586274,-0.0001426,-1.4800842,0.0002846,0.2 86067,0.0002098,-0.4048775,-0.76895,0.2877522,0.013516,0.4747423,-1.15 68411,0.0591449,0.2461704,-0.1666237,-0.3820588,-0.7695997,-0.2880668, 0.0136219,-0.4749886,-1.156195,-0.0587174,0.2466382,0.1669022,-0.38209 65\Polar=93.8560081,0.0023579,108.7983661,-0.2170534,-0.009066,82.1791 965\PolarDeriv=-4.8451173,2.1566875,0.0956947,-0.0771119,-2.1390775,3. 320231,18.2623657,-1.3950308,-0.3619346,8.1264923,-0.544267,-2.0723852 ,10.7188382,-2.1849544,0.4866944,7.7043671,-1.1338791,4.2826872,2.6691 505,-3.0875539,4.2108554,-1.8850895,1.3307453,-1.1601864,-4.2788336,3. 0148207,0.4533728,0.3276972,1.3046246,-0.496772,-13.9095487,3.7292901, 1.4791833,-9.1038438,1.8220235,-2.6346887,2.6592182,3.0866741,4.204494 2,-1.8932832,-1.3326833,-1.1606319,4.2705239,3.0034997,-0.4608219,-0.3 333963,1.3030362,0.4939797,-13.9270895,-3.7197032,1.4839767,-9.1129522 ,-1.8174592,-2.6399592,-4.8552536,-2.1503903,0.1023734,-0.0800339,2.14 26788,3.3170942,-18.2558932,-1.3717809,0.3646997,-8.1227688,-0.5301632 ,2.0735521,10.7359606,2.1786125,0.4847134,7.7146446,1.1304499,4.285844 4,-0.2109749,-1.4229479,-0.6295396,2.022427,1.3837582,-2.9593608,-0.20 66078,-0.5590511,-2.0220784,0.8249967,2.434087,-2.3258272,0.7199245,0. 2830363,1.3589703,-1.4983577,-2.4432195,5.5430575,-0.2106341,1.4226014 ,-0.632149,2.0205232,-1.3855374,-2.9570299,0.2069865,-0.559638,2.02622 31,-0.8256545,2.4362806,2.3267807,0.7196952,-0.28414,1.360208,-1.49708 58,2.443695,5.5360475,-2.9257173,-6.4400113,-4.660399,1.0909329,-4.664 404,-0.277588,-19.6443045,-1.4967663,-2.29841,-12.6389594,0.7588527,-2 .9956611,6.2434411,-3.295995,0.7743044,3.5693995,-2.6759583,-0.3382962 ,-0.0454982,-0.1893981,0.9495789,-1.822325,1.0877268,0.8366531,-0.3824 858,-0.0388504,-2.8775185,0.3636518,-2.6051163,-2.1428285,-1.3089022,0 .6012929,-1.3651922,-0.1486812,-2.4087704,-4.9050667,-2.887323,6.43683 2,-4.6642775,1.106869,4.6664407,-0.2770727,19.6509038,-1.501935,2.3061 81,12.6440594,0.749759,2.9963379,6.2403113,3.2957897,0.7684038,3.56772 63,2.6726786,-0.3384011,-0.0465228,0.1891044,0.950165,-1.8246308,-1.08 85295,0.8389008,0.3811791,-0.0378404,2.8729146,-0.364524,-2.6032063,2. 142506,-1.3116076,-0.6011288,-1.3633771,-0.1473608,2.4087102,-4.910736 3,-0.6489701,1.2718002,-0.3581337,-0.2390553,-0.0586466,0.1627616,-0.3 700212,0.296622,8.9913065,-0.2782062,0.2192509,0.185386,-0.8820266,-0. 251099,-0.3065344,0.2081423,1.3914918,0.0232569,-0.6529282,-1.2707796, -0.3628848,-0.2394149,0.0596749,0.162106,0.3707701,0.2917796,-8.991101 5,0.2785186,0.2229275,-0.1858352,-0.8836652,0.2518453,-0.3042041,0.206 4099,-1.391096,0.0244123,-4.4141118,-2.4215325,-0.8165514,-0.6677939,0 .0906202,0.5852169,-1.9646498,-0.434006,3.6968968,0.0901059,0.4467102, -1.352385,-1.3413979,-0.0406539,0.2578352,-0.2008424,-1.585552,2.57058 81,0.9435055,1.2794545,0.2055493,-1.5490464,-0.3046997,0.3544687,0.683 0708,0.7351891,1.6062007,-0.5941843,-2.1680811,1.1730298,-0.0116156,-0 .4923303,-1.2482383,1.875629,2.5237092,-5.6318267,9.7745025,3.4962818, 1.3425707,1.1337311,0.3427871,0.2813462,2.3879562,2.6978902,1.7193491, 0.0732014,0.28442,0.5496534,2.11688,0.4325862,0.3044989,2.0897603,1.23 44756,0.6631312,-4.4161444,2.4239992,-0.8220321,-0.668228,-0.089579,0. 5868137,1.9665283,-0.4396597,-3.6955562,-0.0889138,0.45016,1.352749,-1 .3405788,0.0412198,0.2614645,-0.1984418,1.586405,2.5685321,0.9410331,- 1.2801239,0.2061199,-1.5475546,0.3041518,0.3527498,-0.6827968,0.735481 9,-1.6098788,0.5941508,-2.1696223,-1.173754,-0.0103745,0.4916594,-1.25 05853,1.8727197,-2.5261659,-5.6287595,9.7719347,-3.5004982,1.3460576,1 .1340982,-0.3435824,0.2810817,-2.3901271,2.7009169,-1.7235295,-0.07368 44,0.2841751,-0.5496617,2.1164924,-0.4336084,0.3042057,2.0890309,-1.23 57171,0.6637329,9.9698086,5.4878804,3.0168631,0.7997947,0.6619535,-0.8 54564,7.5715638,3.4489196,5.9991751,1.6678491,-0.8935752,-0.7541905,-7 .4636345,-1.8881554,-3.7126157,-2.165387,1.4694309,-1.2521076,9.950634 4,-5.4892493,3.0196338,0.800743,-0.6653462,-0.8532582,-7.5767766,3.452 6456,-6.0105826,-1.6726338,-0.8886583,0.7549818,-7.4513442,1.8856768,- 3.7131187,-2.166931,-1.4666796,-1.2513817,-3.1172797,0.0021132,-0.1392 444,2.6004036,-0.0007234,-0.3991703,0.0041222,-0.0700745,0.001446,-0.0 013624,0.5332882,0.0001166,3.0261152,-0.0010623,1.2097582,-2.377478,0. 0010972,1.6811856,-8.6912696,6.3015627,-3.2824831,-0.1091192,-0.099932 4,-0.0901279,11.0258437,-6.2371587,12.7956933,1.7841705,0.4843975,0.28 71051,3.5977011,-0.7674804,1.363656,-1.1388354,3.7002055,0.8422254,-8. 7120426,-6.3025063,-3.2822615,-0.1068363,0.1022043,-0.0904338,-11.0293 176,-6.2359734,-12.7820467,-1.7806058,0.4907201,-0.2868777,3.6064256,0 .7693022,1.3659929,-1.1416324,-3.6998754,0.8465226\HyperPolar=-361.063 5443,0.152878,65.7997606,-0.0976153,-145.8828315,0.0256276,-25.3108014 ,-46.371497,0.0176504,-40.0414043\PG=C01 [X(C10H10O3)]\NImag=1\\0.3429 8532,0.05366903,0.72099498,-0.26250377,-0.01556252,0.68544635,-0.12732 156,0.06500193,0.13379205,0.33970925,0.04184034,-0.20417993,-0.1364830 7,0.04427035,0.76566071,0.10149090,-0.05371090,-0.28815689,-0.24610963 ,0.15933749,0.47782364,0.00433573,0.01824043,0.00966740,-0.01248193,0. 00399299,-0.02306847,0.33971834,-0.01548975,-0.04253000,0.03710774,-0. 00400097,-0.00449042,0.00381932,-0.04408935,0.76543847,-0.01635800,0.0 9687262,0.04176192,-0.02306341,-0.00384050,-0.07535035,-0.24624399,-0. 15935211,0.47799235,-0.10088374,0.03076783,0.03861072,0.00433539,0.015 45769,-0.01642422,-0.12740804,-0.04184427,0.10157931,0.34302658,-0.030 80903,-0.31426396,0.03651778,-0.01824190,-0.04260247,-0.09679821,-0.06 501294,-0.20400661,0.05361780,-0.05367944,0.72108627,0.03860605,-0.036 38980,-0.13680789,0.00965406,-0.03706396,0.04183354,0.13396451,0.13638 845,-0.28829724,-0.26250739,0.01558612,0.68543072,-0.12945450,-0.08442 182,0.11867391,0.00151074,-0.00670286,0.01170202,0.00638502,0.00017358 ,0.00424456,0.00406280,0.00676952,0.00074111,0.12290155,-0.07848161,-0 .14531398,0.10500688,0.01302959,0.01341737,-0.01623556,0.00105050,-0.0 0649507,-0.00156178,-0.01981115,-0.01308392,0.02913143,0.08355353,0.15 138243,0.11451288,0.10239985,-0.22453206,0.02050854,0.01696397,-0.0135 3227,0.00404878,-0.00127914,0.00372202,-0.00103751,-0.00096775,0.00617 817,-0.13297731,-0.11353393,0.23167683,0.00406965,-0.00677859,0.000732 53,0.00638377,-0.00017569,0.00424409,0.00150763,0.00671710,0.01170645, -0.12942470,0.08451695,0.11859045,-0.00255447,0.00037733,-0.00245832,0 .12287447,0.01980448,-0.01311027,-0.02911611,-0.00105244,-0.00649214,0 .00156773,-0.01301021,0.01341903,0.01621167,0.07857270,-0.14552346,-0. 10509817,-0.00037764,0.00101719,0.00013326,-0.08365239,0.15160733,-0.0 0105025,0.00097945,0.00619726,0.00405154,0.00128506,0.00372031,0.02051 401,-0.01699242,-0.01352982,0.11442831,-0.10248384,-0.22434932,-0.0024 5895,-0.00013342,-0.00068192,-0.13288776,0.11362896,0.23148058,0.00186 227,-0.04560018,-0.03067722,0.02763504,-0.00952865,0.06773752,0.009561 04,-0.00525842,0.02696905,0.00478748,0.03516911,-0.02198608,-0.0017923 1,-0.00021423,-0.00181323,-0.00133064,0.00014330,-0.00076846,0.3598113 7,-0.01001134,0.06095176,0.04263511,-0.03513549,-0.01188216,-0.0746131 9,-0.03503633,-0.00524994,-0.07952584,-0.01465677,-0.06735093,0.034795 15,0.00286156,0.00055436,0.00157444,0.00277291,-0.00040903,0.00199221, -0.00807298,0.78284532,0.00097235,-0.04474646,-0.03701572,0.02407022,- 0.00398476,0.04283274,0.01330541,-0.00327685,0.02960900,0.00233713,0.0 3312356,-0.02248341,-0.00151401,-0.00023631,-0.00107150,-0.00108514,0. 00057147,-0.00045082,-0.28003111,0.20059555,0.47359600,-0.00212526,0.0 0749551,0.00482740,-0.00725184,-0.00189589,-0.01734571,-0.00290345,-0. 00018134,-0.00881237,-0.00196795,-0.00857377,0.00356029,0.00038779,0.0 0016273,0.00031402,0.00029952,-0.00005266,0.00024581,-0.08951795,0.059 38781,0.10664869,0.10006797,-0.00044056,-0.00097939,-0.00080577,0.0013 7029,0.00060192,0.00153630,0.00108802,-0.00056708,0.00156164,0.0002884 3,0.00143185,-0.00028127,-0.00000207,-0.00001730,-0.00000563,-0.000065 36,-0.00002867,-0.00003287,0.07240418,-0.18650639,-0.14386102,-0.08080 599,0.18868713,-0.00144113,0.00624166,0.00415279,-0.00630639,-0.002064 75,-0.01648707,-0.00205129,0.00051033,-0.00622916,-0.00150969,-0.00640 430,0.00257256,0.00037509,0.00008692,0.00029582,0.00023377,0.00004530, 0.00021247,0.11355823,-0.15644759,-0.22212731,-0.10768143,0.15490274,0 .22903774,0.00478302,-0.03524767,-0.02199197,0.00959509,0.00525650,0.0 2703878,0.02767019,0.00953817,0.06782425,0.00189602,0.04563882,-0.0307 5298,-0.00133204,-0.00014412,-0.00076901,-0.00179500,0.00021440,-0.001 81525,-0.10689391,0.05055485,0.01511323,0.00867035,0.01418806,-0.00124 241,0.35981012,0.01461351,-0.06736833,-0.03474893,0.03501418,-0.005227 11,0.07949175,0.03513784,-0.01187961,0.07462900,0.01004896,0.06091923, -0.04267964,-0.00277299,-0.00040958,-0.00199090,-0.00286181,0.00055412 ,-0.00157561,-0.05074338,-0.39378513,-0.03339437,0.00801532,-0.0090468 4,0.01223262,0.00819796,0.78256785,0.00231687,-0.03311022,-0.02244012, 0.01328616,0.00328045,0.02956334,0.02406581,0.00399695,0.04281072,0.00 098757,0.04469729,-0.03703538,-0.00108232,-0.00057164,-0.00044812,-0.0 0151252,0.00023616,-0.00107145,0.01517872,0.03357156,-0.12687710,0.001 68526,-0.02661130,0.01319993,-0.28021462,-0.20059370,0.47387118,-0.001 96281,0.00857824,0.00355639,-0.00290318,0.00017778,-0.00881229,-0.0072 5311,0.00189295,-0.01735701,-0.00213054,-0.00749372,0.00483381,0.00029 981,0.00005269,0.00024582,0.00038796,-0.00016269,0.00031434,0.00865188 ,-0.00803004,0.00171109,-0.00306656,0.00031654,-0.00262453,-0.08960426 ,-0.05938303,0.10679692,0.10017401,-0.00028708,0.00143007,0.00027928,- 0.00108779,-0.00056783,-0.00155869,-0.00136906,0.00060136,-0.00153537, 0.00044049,-0.00097755,0.00080578,0.00006534,-0.00002871,0.00003290,0. 00000197,-0.00001730,0.00000562,-0.01420103,-0.00902238,0.02662579,-0. 00031542,0.00098197,-0.00131378,-0.07239680,-0.18620896,0.14377194,0.0 8079649,0.18836334,-0.00150548,0.00640464,0.00256868,-0.00205020,-0.00 051207,-0.00622585,-0.00630432,0.00206137,-0.01649385,-0.00144584,-0.0 0623829,0.00415651,0.00023382,-0.00004521,0.00021245,0.00037510,-0.000 08688,0.00029605,-0.00124378,-0.01221759,0.01319023,-0.00262281,0.0013 1382,-0.00146639,0.11372167,0.15635472,-0.22235394,-0.10784587,-0.1548 1094,0.22927341,0.00724187,-0.00284099,0.00323171,-0.00059951,-0.00205 155,0.00100784,-0.05815567,0.04998866,0.00779615,0.00514918,-0.0091678 8,0.00080221,-0.00008307,-0.00019106,-0.00004796,-0.00395929,-0.000901 89,-0.00263123,-0.00117915,0.00209804,-0.00138402,0.00004250,-0.000220 02,0.00013691,-0.00400753,-0.00754860,-0.00183095,0.00091962,-0.000242 78,0.00053458,0.05590554,0.00102831,0.00057312,0.00314044,-0.00005287, 0.00041710,-0.00053747,0.04990116,-0.36802507,0.02847062,0.00391398,-0 .01148148,-0.00245241,-0.00002132,-0.00050992,-0.00019880,-0.00142045, 0.00077305,-0.00035483,0.00025269,-0.00003115,-0.00007521,0.00000963,- 0.00003243,0.00002982,-0.00114583,-0.00177851,0.00004238,0.00009489,0. 00014556,-0.00061157,-0.05373165,0.38676529,0.00685702,0.00030993,-0.0 0468207,0.00071413,-0.00125617,-0.00031836,0.00884435,0.01872228,-0.06 227847,-0.00335495,0.03792737,0.00384075,-0.00005071,0.00169582,0.0001 8790,-0.00340476,-0.00082045,-0.00072109,-0.00063526,0.00137554,-0.001 07297,0.00019282,-0.00015574,0.00016491,-0.00208738,-0.00602239,-0.001 13507,0.00042589,-0.00055994,0.00000408,-0.01057669,-0.02866337,0.0619 3072,0.00515133,0.00916815,0.00080765,-0.05821085,-0.05021441,0.007786 89,-0.00059922,0.00205343,0.00100023,0.00724341,0.00283317,0.00323151, -0.00395886,0.00090127,-0.00263097,-0.00008322,0.00019029,-0.00004793, -0.00399655,0.00753957,-0.00182927,0.00091914,0.00024254,0.00053411,-0 .00117840,-0.00209224,-0.00138000,0.00004206,0.00022008,0.00013631,-0. 00021992,-0.00014579,-0.00032827,0.05595853,-0.00392611,-0.01149942,0. 00245863,-0.05012647,-0.36809955,-0.02833630,0.00005421,0.00041646,0.0 0053827,-0.00103056,0.00057132,-0.00314585,0.00142263,0.00077215,0.000 35552,0.00002130,-0.00051040,0.00019932,0.00114493,-0.00177743,-0.0000 4226,-0.00009462,0.00014583,0.00061148,-0.00025335,-0.00003204,0.00007 457,-0.00000939,-0.00003252,-0.00002965,0.00014573,-0.00001646,0.00011 837,0.05397130,0.38683521,-0.00337818,-0.03790539,0.00387013,0.0088486 2,-0.01860170,-0.06225882,0.00071359,0.00125507,-0.00032271,0.00685722 ,-0.00031962,-0.00467860,-0.00340510,0.00082146,-0.00072091,-0.0000509 0,-0.00169559,0.00018957,-0.00207900,0.00601551,-0.00113376,0.00042562 ,0.00055933,0.00000298,-0.00063464,-0.00137196,-0.00107022,0.00019263, 0.00015574,0.00016457,-0.00032843,-0.00011823,-0.00010713,-0.01058485, 0.02852371,0.06188862,0.00018891,-0.00186752,-0.00491980,0.00335537,-0 .03113986,0.00252314,-0.13296281,0.02911926,0.06397193,-0.00577428,0.0 1015560,0.00610586,-0.00084563,0.00009819,-0.00082146,0.00443018,0.000 37066,0.00056448,-0.00196374,0.00873365,-0.00288014,0.00104903,-0.0002 5372,0.00053103,-0.02421337,-0.00657062,-0.00474101,0.00050931,-0.0004 9292,0.00240533,-0.00027341,-0.00090257,0.00111523,-0.00435129,-0.0007 2622,0.00272494,0.56849001,-0.00073486,-0.00529793,-0.00622157,-0.0098 5036,-0.01869447,0.00873318,0.02839499,-0.11979019,-0.01174940,-0.0136 7405,0.02149202,0.00509453,0.00071784,-0.00017421,-0.00020454,0.001654 25,-0.00147368,0.00462997,0.00064883,0.00050474,-0.00029774,-0.0003118 1,-0.00008500,-0.00034333,-0.00397601,0.00053598,-0.00012072,0.0006487 9,-0.00034703,0.00079793,0.02787148,-0.00672771,-0.01903037,0.00209981 ,0.00079125,0.00229305,0.03583937,0.49509495,-0.00311551,-0.00813566,- 0.00658914,-0.00354632,0.02329963,0.00760630,0.05252515,-0.01681189,-0 .11583685,0.02904769,-0.00564309,-0.02569546,-0.00041303,-0.00042541,0 .00004676,0.00622437,0.00403552,0.00001263,-0.00176186,0.00516709,-0.0 0201226,0.00062530,-0.00036221,0.00031633,-0.01014702,-0.00481519,-0.0 0400323,-0.00194249,-0.00005624,0.00033421,-0.00039555,0.00247102,0.00 424088,0.00408291,0.00051303,-0.00110267,0.04129222,-0.04311915,0.6437 8407,0.00038474,0.00067274,-0.00017704,-0.00033357,-0.00076415,-0.0006 2045,-0.00218377,-0.01331476,0.03113261,-0.00308081,0.00402108,0.00364 896,0.00001992,-0.00001834,-0.00002561,-0.00090265,-0.00088779,0.00089 260,0.00043015,-0.00081898,-0.00025893,-0.00014765,-0.00008088,-0.0000 6092,-0.00045922,0.00046283,0.00284044,-0.00133658,0.00016190,-0.00023 308,0.00054974,-0.00011762,-0.00119001,-0.00009848,-0.00008370,0.00007 401,-0.05894374,0.00689650,-0.02078395,0.06698874,-0.00025813,-0.00063 461,-0.00059161,0.00172951,-0.00441949,-0.00048902,-0.00276635,0.00693 189,-0.01474568,0.00315206,0.00011985,-0.00187904,-0.00007975,0.000071 14,-0.00002099,0.00050902,0.00032495,-0.00026990,-0.00025557,0.0000027 6,0.00032346,-0.00005498,-0.00015955,0.00006179,-0.00027843,-0.0000960 4,-0.00030157,-0.00007078,0.00051102,-0.00027528,-0.00050273,0.0003263 8,0.00030399,-0.00078607,-0.00041832,0.00089554,0.00717306,-0.09553037 ,0.09424321,-0.00967242,0.10460417,-0.00025566,-0.00189308,-0.00007251 ,0.00100380,-0.00038134,0.00179222,-0.00113492,0.00816758,-0.01822187, 0.00300292,-0.00214281,-0.00258426,-0.00013428,0.00006480,-0.00010296, 0.00082071,0.00066856,-0.00037804,-0.00055387,0.00176732,-0.00067227,0 .00012862,0.00003540,0.00011346,-0.00205422,-0.00057023,-0.00078635,0. 00049210,-0.00029075,0.00144521,0.00015826,-0.00064557,0.00039135,-0.0 0025543,-0.00002807,-0.00015244,-0.01500060,0.09448034,-0.30833499,0.0 1720466,-0.09985471,0.33620215,0.00006428,-0.00248099,-0.00180490,0.00 047268,0.00051204,0.00166604,-0.03078611,-0.00760810,-0.00423109,0.001 22382,0.00418350,-0.00179932,-0.00012292,0.00000098,-0.00001211,0.0008 9273,0.00011203,0.00061317,-0.00023377,0.00214103,-0.00061250,0.000171 35,-0.00006758,0.00014155,-0.00384283,-0.00097755,-0.00017133,0.000434 62,0.00000967,0.00048715,0.00024330,0.00070086,0.00009340,-0.00000093, 0.00002516,-0.00006507,-0.26456942,-0.07806969,-0.09744859,-0.00127673 ,-0.00011080,-0.00211522,0.29236903,0.00037878,0.00128815,0.00151456,0 .00169889,-0.00422270,-0.00252410,0.01466580,0.00559729,0.00308039,0.0 0044516,-0.00190998,0.00101861,-0.00003959,0.00004940,0.00003163,-0.00 061451,-0.00010942,-0.00026081,0.00028853,-0.00076305,0.00027926,0.000 10255,0.00003451,0.00002293,0.00272737,0.00049584,0.00012635,-0.000260 40,0.00008625,-0.00049475,-0.00071453,-0.00011501,0.00022149,-0.001669 49,-0.00001018,0.00018034,-0.07336287,-0.07985409,-0.03311961,0.012312 38,0.00434169,0.00510020,0.07752013,0.09700880,0.00002087,-0.00031185, 0.00100123,0.00030375,0.00049164,-0.00037303,0.02291621,0.00739571,0.0 0527190,0.00172983,-0.00152083,0.00036792,0.00006206,0.00001198,0.0000 0311,-0.00103172,-0.00017400,-0.00049992,-0.00048677,-0.00047343,-0.00 007265,-0.00002802,0.00013038,0.00000909,0.00169815,0.00055845,-0.0000 4278,0.00022229,-0.00028566,0.00040548,-0.00063741,0.00010195,0.000512 82,0.00003558,0.00001310,0.00013578,-0.09581869,-0.03469634,-0.1037314 1,-0.03398295,-0.01140138,-0.01549394,0.10408987,0.03869118,0.11010194 ,-0.00576242,-0.01013828,0.00610868,-0.13298504,-0.02908057,0.06399598 ,0.00338387,0.03113344,0.00250805,0.00019002,0.00186530,-0.00491992,0. 00443100,-0.00037311,0.00056179,-0.00084666,-0.00009864,-0.00082183,-0 .02420214,0.00658621,-0.00474457,0.00050767,0.00049420,0.00240480,-0.0 0197378,-0.00873459,-0.00287690,0.00104964,0.00025334,0.00053157,-0.00 435406,0.00073065,0.00272178,-0.00029006,0.00089758,0.00113002,-0.0839 3559,0.00459154,0.00367969,-0.00096369,0.00245112,-0.00117197,0.001812 19,-0.03189636,0.00039083,0.56846059,0.01370335,0.02149366,-0.00512770 ,-0.02836064,-0.11974638,0.01171871,0.00983700,-0.01873772,-0.00871990 ,0.00072851,-0.00529201,0.00622479,-0.00165483,-0.00147885,-0.00462881 ,-0.00071763,-0.00017350,0.00020513,0.00398643,0.00053219,0.00012112,- 0.00065017,-0.00034740,-0.00079918,-0.00064869,0.00050806,0.00029867,0 .00031144,-0.00008496,0.00034317,-0.00209320,0.00079118,-0.00229545,-0 .02787596,-0.00670370,0.01904283,-0.00463937,-0.15592999,0.00182710,0. 00043560,-0.01400466,-0.00361738,0.00305649,-0.01986179,0.00198137,-0. 03584854,0.49518190,0.02903857,0.00559898,-0.02569960,0.05255704,0.016 79166,-0.11587572,-0.00356459,-0.02327382,0.00762123,-0.00311114,0.008 13536,-0.00659618,0.00622406,-0.00403665,0.00001732,-0.00041261,0.0004 2573,0.00004604,-0.01013645,0.00481871,-0.00400490,-0.00194296,0.00005 766,0.00033358,-0.00176689,-0.00516473,-0.00200944,0.00062520,0.000362 10,0.00031592,0.00408152,-0.00051623,-0.00109990,-0.00038009,-0.002466 49,0.00423418,0.00367584,-0.00180609,-0.09241689,0.00159348,0.03371766 ,0.00337718,0.00002286,-0.01406618,-0.00025601,0.04134458,0.04316699,0 .64372145,-0.00308347,-0.00401638,0.00365293,-0.00216716,0.01333347,0. 03113343,-0.00033396,0.00076074,-0.00062077,0.00038457,-0.00067354,-0. 00017628,-0.00090279,0.00088885,0.00089197,0.00001995,0.00001833,-0.00 002559,-0.00046227,-0.00046121,0.00284092,-0.00133748,-0.00016073,-0.0 0023210,0.00043156,0.00081811,-0.00025965,-0.00014757,0.00008086,-0.00 006102,-0.00009782,0.00008359,0.00007335,0.00054950,0.00011728,-0.0011 9062,-0.00096572,-0.00044443,0.00157194,0.00120770,-0.00037985,0.00009 128,0.00018864,-0.00032379,0.00027711,-0.05895946,-0.00695088,-0.02090 107,0.06701174,-0.00314785,0.00012714,0.00187578,0.00277581,0.00692517 ,0.01471202,-0.00173112,-0.00441507,0.00049097,0.00025772,-0.00063388, 0.00059224,-0.00050801,0.00032440,0.00026882,0.00007969,0.00007109,0.0 0002090,0.00027783,-0.00009578,0.00029965,0.00007191,0.00051166,0.0002 7598,0.00025503,0.00000139,-0.00032347,0.00005512,-0.00015975,-0.00006 154,0.00078532,-0.00041917,-0.00089495,0.00050260,0.00032612,-0.000303 40,-0.00247105,-0.01401915,-0.03371071,0.00037999,0.00208309,-0.000138 98,0.00010193,-0.00430800,-0.00029747,-0.00722540,-0.09560533,-0.09432 100,0.00972942,0.10468193,0.00300514,0.00214039,-0.00258813,-0.0011439 1,-0.00818195,-0.01823198,0.00100580,0.00038251,0.00179301,-0.00025494 ,0.00189410,-0.00007393,0.00082108,-0.00066952,-0.00037787,-0.00013431 ,-0.00006485,-0.00010294,-0.00205389,0.00057167,-0.00078726,0.00049212 ,0.00029128,0.00144560,-0.00055636,-0.00176791,-0.00067191,0.00012867, -0.00003539,0.00011359,-0.00025581,0.00002819,-0.00015230,0.00015887,0 .00064529,0.00039171,-0.00116702,0.00362549,0.00338946,0.00009116,0.00 013931,0.00232887,0.00055709,0.00004350,0.00054802,-0.01511762,-0.0945 6415,-0.30824662,0.01732868,0.09994530,0.33610871,0.00122090,-0.004187 28,-0.00179769,-0.03078782,0.00762866,-0.00422777,0.00047242,-0.000514 68,0.00166910,0.00006598,0.00248100,-0.00180745,0.00089294,-0.00011185 ,0.00061320,-0.00012292,-0.00000092,-0.00001224,-0.00384294,0.00098071 ,-0.00017221,0.00043475,-0.00000963,0.00048760,-0.00023654,-0.00214152 ,-0.00061193,0.00017136,0.00006756,0.00014152,0.00000003,-0.00002529,- 0.00006528,0.00024386,-0.00070129,0.00009382,0.00183141,-0.00307052,0. 00003188,0.00018812,-0.00010378,0.00055713,0.00288843,-0.00105922,0.00 059945,-0.26450777,0.07814872,-0.09742191,-0.00129301,0.00011624,-0.00 212184,0.29230864,-0.00044685,-0.00190722,-0.00101559,-0.01463191,0.00 559736,-0.00307555,-0.00170228,-0.00422320,0.00252542,-0.00037809,0.00 128596,-0.00151323,0.00061352,-0.00010921,0.00026017,0.00003969,0.0000 4936,-0.00003169,-0.00272363,0.00049659,-0.00012618,0.00026021,0.00008 656,0.00049457,-0.00028937,-0.00076121,-0.00027856,-0.00010259,0.00003 447,-0.00002303,0.00167015,-0.00001154,-0.00018018,0.00071431,-0.00011 516,-0.00022135,0.03188673,-0.01987416,0.01406400,0.00032059,-0.004305 11,-0.00004094,0.00105928,0.00195492,0.00004381,0.07344156,-0.07991972 ,0.03315503,-0.01232489,0.00435215,-0.00510465,-0.07760542,0.09707205, 0.00172926,0.00152258,0.00036704,0.02292647,-0.00741274,0.00527320,0.0 0030485,-0.00049062,-0.00037498,0.00002117,0.00031053,0.00100274,-0.00 103231,0.00017398,-0.00050025,0.00006223,-0.00001198,0.00000326,0.0016 9918,-0.00055993,-0.00004248,0.00022231,0.00028591,0.00040516,-0.00048 591,0.00047414,-0.00007280,-0.00002805,-0.00013045,0.00000916,0.000034 89,-0.00001305,0.00013602,-0.00063814,-0.00010118,0.00051330,0.0003746 0,-0.00197351,-0.00026222,0.00027695,0.00029943,0.00054715,0.00059885, -0.00004474,0.00206484,-0.09578795,0.03473011,-0.10371607,-0.03397258, 0.01141457,-0.01548783,0.10405495,-0.03873186,0.11008678,-0.00199862,0 .00264414,-0.00393637,-0.02311037,0.00116290,-0.01072597,0.00116134,-0 .00084281,0.00624133,0.00283883,0.00098609,0.00257407,-0.00013129,-0.0 0016532,0.00029375,0.00014233,0.00055484,0.00029292,-0.14091325,-0.037 96420,0.06418047,-0.00336095,-0.00304011,-0.00086180,-0.01162293,-0.01 793965,0.00497537,0.00256327,0.00410896,0.00440307,0.00008330,0.000046 13,-0.00037011,0.00198753,-0.00015798,0.00048065,-0.00126350,0.0000332 2,-0.00046630,-0.00015113,0.00024995,-0.00032367,-0.00000977,0.0001953 0,0.00027958,0.00080990,-0.00068076,0.00181609,-0.00035696,0.00003722, -0.00055802,0.00067545,0.00061546,-0.00088257,0.48827587,0.00153170,-0 .00088530,-0.00048536,-0.00505465,0.00342748,-0.00024246,-0.00163097,- 0.00313856,0.00090991,0.00109441,0.00119720,-0.00079682,0.00026471,0.0 0068649,0.00188480,-0.00078049,-0.00061563,-0.00110920,-0.01078884,-0. 10608148,0.00216634,0.01861853,0.00973225,-0.01515925,-0.03315388,-0.0 3183527,0.02737783,0.00355550,-0.00734038,-0.00561374,-0.00046616,-0.0 0028559,-0.00005440,0.00544977,-0.00257974,0.00104153,0.00036710,0.000 31883,0.00048852,-0.00004878,-0.00021628,-0.00005367,0.00042567,-0.000 40145,-0.00019838,0.00145874,-0.00166654,-0.00063905,-0.00008966,0.000 32315,0.00021971,0.00026913,0.00034898,0.00027008,0.27887584,1.1219157 6,-0.00429743,0.00357401,0.00564700,-0.00408806,-0.00149447,-0.0026126 3,-0.00762782,0.00038783,-0.01756722,-0.00476674,-0.01124888,0.0014747 3,-0.00088898,0.00130090,-0.00239701,0.00023002,-0.00063362,-0.0000563 1,0.05847961,0.00431377,-0.13092625,0.01305006,0.01080244,-0.00780151, 0.01746820,0.03637752,0.00223099,0.00498375,-0.00114582,0.00097786,0.0 0056640,-0.00003933,0.00047395,-0.00070446,0.00026444,0.00034475,0.002 70061,0.00041856,0.00143038,0.00004263,0.00002194,0.00040848,0.0005821 5,-0.00023990,-0.00057485,-0.00301025,0.00072349,-0.00053591,-0.000230 53,-0.00006600,-0.00016917,-0.00081009,-0.00069753,0.00010509,-0.18205 787,-0.16356598,0.39494411,0.00283597,-0.00098370,0.00257472,0.0011608 0,0.00084288,0.00623340,-0.02312322,-0.00115164,-0.01073277,-0.0020019 5,-0.00264398,-0.00393585,0.00014227,-0.00055506,0.00029373,-0.0001319 4,0.00016580,0.00029118,-0.01157975,0.01791853,0.00495099,0.00255640,- 0.00411345,0.00440993,-0.14087643,0.03803812,0.06417131,-0.00337050,0. 00304837,-0.00085348,0.00198241,0.00015506,0.00047922,0.00008364,-0.00 004668,-0.00036980,0.00080887,0.00068005,0.00181632,-0.00035661,-0.000 03702,-0.00055770,0.00067500,-0.00061595,-0.00088217,-0.00126302,-0.00 003261,-0.00046560,-0.00015157,-0.00025006,-0.00032330,-0.00000985,-0. 00019550,0.00027953,0.02947581,-0.01768290,-0.03259590,0.48785563,-0.0 0110004,0.00120577,0.00079559,0.00162481,-0.00314039,-0.00092316,0.005 07140,0.00343010,0.00024559,-0.00153284,-0.00088751,0.00049232,0.00078 020,-0.00061419,0.00110842,-0.00026436,0.00068689,-0.00188717,0.033151 66,-0.03191756,-0.02736393,-0.00355993,-0.00733022,0.00561644,0.010853 42,-0.10612030,-0.00222658,-0.01860149,0.00974714,0.01514745,-0.005456 93,-0.00257860,-0.00104169,0.00046556,-0.00028551,0.00005465,-0.001462 74,-0.00166760,0.00063775,0.00009001,0.00032292,-0.00021928,-0.0002700 1,0.00035007,-0.00026932,-0.00036387,0.00031864,-0.00048694,0.00004878 ,-0.00021621,0.00005417,-0.00042554,-0.00040105,0.00019796,0.01753505, -0.13132942,-0.02052158,-0.27848398,1.12260907,-0.00475375,0.01124733, 0.00146988,-0.00762384,-0.00038898,-0.01755401,-0.00410086,0.00149841, -0.00261773,-0.00430541,-0.00356809,0.00564653,0.00023050,0.00063333,- 0.00005684,-0.00089086,-0.00130261,-0.00239747,0.01741188,-0.03636380, 0.00225850,0.00498640,0.00114850,0.00097387,0.05848897,-0.00438162,-0. 13092825,0.01305133,-0.01082347,-0.00780353,-0.00069969,-0.00026170,0. 00034682,0.00056447,0.00003966,0.00047263,-0.00300926,-0.00072050,-0.0 0053705,-0.00022975,0.00006557,-0.00016932,-0.00080949,0.00069747,0.00 010442,0.00270029,-0.00041953,0.00142933,0.00004301,-0.00002196,0.0004 0829,0.00058199,0.00023925,-0.00057479,-0.03258840,0.02063834,0.024828 00,-0.18177007,0.16326748,0.39476597,0.00044139,-0.00070022,-0.0001771 0,0.00298334,-0.00088103,0.00203916,0.00298897,0.00088068,0.00204679,0 .00044281,0.00069941,-0.00017728,-0.00013317,-0.00021805,0.00003632,-0 .00013380,0.00021873,0.00003686,-0.01967058,0.03111218,0.03772813,-0.0 0334203,-0.00453683,0.00322203,-0.01971080,-0.03108612,0.03775156,-0.0 0333995,0.00454364,0.00321903,-0.00052865,0.00002466,-0.00016513,-0.00 052818,-0.00002381,-0.00016460,-0.00022211,0.00019580,0.00014637,0.000 21828,0.00017056,-0.00012123,-0.00016031,-0.00000533,-0.00002465,-0.00 022039,-0.00019616,0.00014739,0.00021822,-0.00017063,-0.00012098,-0.00 015980,0.00000597,-0.00002515,-0.13734524,0.02343565,0.06175573,-0.137 39428,-0.02339493,0.06180304,0.25641398,-0.00071059,0.00071510,-0.0020 1183,-0.00392528,0.00050734,-0.00629262,0.00392322,0.00050761,0.006293 34,0.00070932,0.00071467,0.00201194,-0.00030642,0.00014476,-0.00074524 ,0.00030679,0.00014517,0.00074627,0.01839482,-0.01637778,-0.01053354,0 .00208795,0.00325081,-0.00129006,-0.01836833,-0.01632735,0.01049457,-0 .00207996,0.00324760,0.00128436,0.00040397,0.00064860,-0.00025077,-0.0 0040261,0.00064863,0.00025067,-0.00171728,-0.00050287,-0.00103114,0.00 002887,0.00021478,-0.00029393,-0.00053338,0.00056777,0.00045420,0.0017 1763,-0.00050361,0.00103019,-0.00002872,0.00021518,0.00029412,0.000533 78,0.00056746,-0.00045424,0.03434420,-0.12328385,-0.03947984,-0.034302 73,-0.12322419,0.03943978,0.00003848,0.48048405,-0.00126647,0.00054038 ,-0.00005211,0.00095554,-0.00060083,-0.00073164,0.00095544,0.00059826, -0.00073361,-0.00126651,-0.00054049,-0.00005350,0.00043608,-0.00109216 ,0.00086986,0.00043638,0.00109373,0.00086970,0.03493891,-0.01809575,-0 .01756018,0.00403707,0.00233992,-0.00050298,0.03495814,0.01806610,-0.0 1757757,0.00403615,-0.00234514,-0.00050216,-0.00027574,-0.00016274,-0. 00017014,-0.00027453,0.00016223,-0.00016984,0.00058822,0.00003275,-0.0 0007196,-0.00016639,-0.00016827,0.00039550,0.00016833,-0.00012255,0.00 033414,0.00058760,-0.00003314,-0.00007261,-0.00016611,0.00016863,0.000 39538,0.00016828,0.00012246,0.00033413,0.06136893,-0.02570603,-0.12968 701,0.06141337,0.02566172,-0.12973327,-0.18716629,-0.00000442,0.241794 61,-0.00122575,0.00203557,0.00030521,-0.00041272,-0.00002698,-0.002821 17,0.00142127,0.00201147,0.00155748,-0.00174613,-0.00098392,0.00144192 ,0.00010937,0.00019282,0.00000565,0.00016753,0.00002453,0.00026806,-0. 00270223,-0.00210127,0.00778134,-0.00024074,0.00243888,-0.00161419,-0. 00241066,0.04038974,0.01283857,0.00015560,-0.00096569,-0.00041056,0.00 134004,0.00062184,0.00061671,0.00000020,0.00000025,0.00009440,-0.00069 207,-0.00027595,-0.00115274,0.00017015,-0.00002173,0.00011150,-0.00040 312,0.00029334,0.00032280,0.00031240,-0.00013533,0.00012917,0.00007719 ,0.00005680,0.00010761,-0.00003014,0.00006639,-0.00005587,-0.00374600, -0.00034983,0.00685472,-0.20358497,0.26491781,0.07408053,0.02958809,-0 .01928840,-0.00722828,0.18274517,0.00209868,-0.00495811,-0.00192403,0. 00101476,0.00092987,0.00553699,-0.00399346,-0.00372151,0.00111971,0.00 282959,0.00414831,-0.00276708,-0.00052473,0.00011329,-0.00055403,-0.00 019024,-0.00029832,0.00088460,0.00081910,0.00602473,-0.00560450,0.0014 5578,-0.00039108,-0.00006739,0.01928483,-0.02073250,-0.00942617,0.0011 7027,0.00002572,-0.00275576,0.00293471,0.00141623,0.00044397,-0.000231 05,0.00015604,-0.00010676,0.00112340,0.00129308,0.00029346,-0.00002701 ,-0.00010739,-0.00026553,0.00035535,-0.00040392,-0.00023650,-0.0007403 1,-0.00006205,-0.00019006,-0.00005211,0.00003729,-0.00015217,0.0000862 3,0.00018499,0.00000850,-0.01662128,0.02576228,0.01971612,0.26359857,- 0.75469402,-0.16092605,0.01103793,-0.10616994,-0.00177029,-0.28715846, 0.86499286,0.00135488,-0.00389185,-0.00087253,0.00156446,0.00020240,0. 00504109,-0.00030143,-0.00061334,0.00222396,0.00002209,0.00217163,-0.0 0297366,-0.00015877,-0.00014895,-0.00012968,0.00037165,0.00023723,0.00 134132,0.00308275,0.00519937,-0.00353593,-0.00086782,-0.00125794,0.000 33750,0.01513068,-0.03389762,0.01038588,-0.00214008,0.00159398,0.00104 176,0.00070348,0.00037313,-0.00047998,0.00001027,0.00000678,-0.0000122 5,0.00056486,0.00026243,-0.00017805,-0.00002517,-0.00000649,0.00006599 ,0.00014855,-0.00013753,0.00004724,-0.00077992,0.00008526,-0.00038847, -0.00004327,0.00006796,-0.00009850,-0.00009934,-0.00000214,0.00013660, 0.00798655,-0.00234574,-0.00385083,0.07759426,-0.16066088,-0.13649200, -0.01088733,0.02743550,0.02630579,-0.09193135,0.16203007,0.10093757,-0 .00174726,0.00099006,0.00144456,0.00142407,-0.00201396,0.00155650,-0.0 0041452,0.00002662,-0.00282788,-0.00122876,-0.00203944,0.00030774,0.00 016783,-0.00002456,0.00026704,0.00010958,-0.00019281,0.00000623,-0.002 45807,-0.04039844,0.01287193,0.00015540,0.00096578,-0.00040919,-0.0026 9866,0.00211554,0.00778668,-0.00024406,-0.00244011,-0.00161272,0.00000 056,-0.00000004,0.00009465,0.00133675,-0.00062020,0.00061566,0.0003135 8,0.00013519,0.00012951,0.00007710,-0.00005688,0.00010779,-0.00003016, -0.00006620,-0.00005599,-0.00069320,0.00027723,-0.00115250,0.00017016, 0.00002150,0.00011178,-0.00040352,-0.00029335,0.00032330,-0.20400364,- 0.26530059,0.07436425,-0.00373268,0.00037797,0.00683895,0.02959422,0.0 1917466,-0.00723813,0.00110753,0.00172946,-0.00130002,0.18319777,-0.00 282438,0.00414869,0.00276230,0.00399066,-0.00371927,-0.00111626,-0.001 01546,0.00092786,-0.00553636,-0.00209969,-0.00495291,0.00192593,0.0001 8958,-0.00029802,-0.00088400,0.00052453,0.00011365,0.00055427,-0.01929 449,-0.02066228,0.00943693,-0.00117136,0.00002687,0.00275708,-0.000806 91,0.00602631,0.00559522,-0.00145662,-0.00038712,0.00006885,0.00023191 ,0.00015613,0.00010711,-0.00293422,0.00141741,-0.00044542,0.00073974,- 0.00006241,0.00018996,0.00005193,0.00003718,0.00015207,-0.00008603,0.0 0018491,-0.00000857,-0.00112166,0.00129258,-0.00029283,0.00002678,-0.0 0010741,0.00026557,-0.00035510,-0.00040329,0.00023652,-0.26397719,-0.7 5405294,0.16123191,0.01664790,0.02573617,-0.01973682,-0.01115058,-0.10 618994,0.00185561,-0.00174188,-0.01354587,0.00329673,0.28763255,0.8643 1371,0.00002084,-0.00217407,-0.00297348,-0.00030460,0.00061502,0.00222 225,0.00156638,-0.00020162,0.00504775,0.00136035,0.00389462,-0.0008753 4,0.00037148,-0.00023695,0.00134117,-0.00015887,0.00014892,-0.00013010 ,0.01517113,0.03390412,0.01036030,-0.00214066,-0.00159157,0.00104062,0 .00307656,-0.00520949,-0.00353830,-0.00086604,0.00125854,0.00033656,0. 00000956,-0.00000702,-0.00001271,0.00070513,-0.00037460,-0.00047886,-0 .00078032,-0.00008496,-0.00038885,-0.00004324,-0.00006793,-0.00009860, -0.00009941,0.00000226,0.00013667,0.00056528,-0.00026350,-0.00017790,- 0.00002504,0.00000667,0.00006580,0.00014883,0.00013775,0.00004697,0.07 787830,0.16097303,-0.13668664,0.00797868,0.00232098,-0.00383996,-0.010 90269,-0.02734733,0.02631946,-0.00130152,-0.00328707,0.00114718,-0.092 23016,-0.16241578,0.10113602\\-0.00005694,0.00007127,0.00000106,-0.000 00051,-0.00005869,-0.00005195,-0.00001928,-0.00001481,-0.00004035,-0.0 0007136,-0.00005225,-0.00003386,0.00002813,-0.00000574,0.00001081,0.00 001593,0.00000676,0.00000279,0.00003174,-0.00002531,0.00006983,0.00002 453,-0.00001355,-0.00001146,0.00002610,0.00006644,0.00004239,0.0000190 0,0.00000380,-0.00001112,0.00001626,0.00000856,0.00001136,0.00001754,0 .00002915,-0.00000181,-0.00000063,-0.00001519,-0.00001015,-0.00000102, -0.00000040,-0.00000234,-0.00000442,-0.00000322,-0.00000071,-0.0000008 1,0.00000741,0.00000221,-0.00000390,0.00000598,-0.00000230,-0.00000205 ,0.00000265,0.00000131,-0.00001349,0.00001039,0.00000953,0.00000766,-0 .00001410,0.00002639,-0.00003119,-0.00000140,-0.00000989,0.00001046,-0 .00001945,-0.00000480,0.00000824,0.00001172,0.00000306\\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 2 minutes 30.6 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 18:57:49 2011.