Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10006389/Gau-17259.inp" -scrdir="/home/scan-user-1/run/10006389/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Dec-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.952680.cx1b/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.37876 -0.49321 -0.61123 C 2.0744 0.89479 -0.84129 C 1.84114 -1.12972 0.44446 C 1.09547 1.48914 -0.09781 H 0.84718 2.55546 -0.26389 H 2.51685 1.39055 -1.71742 H 2.97815 -1.02264 -1.36698 H 1.90666 -2.22482 0.54941 C 0.75998 1.00011 1.27495 H -0.34811 1.1543 1.39324 H 1.22906 1.68747 2.03188 C 1.18603 -0.42571 1.56802 H 0.3131 -1.01758 1.9544 H 1.95207 -0.40554 2.39803 C -0.32118 -0.60224 -1.26567 C -1.1789 -1.33503 -0.31211 C -1.64524 0.87982 -0.10101 C -0.50455 0.74534 -1.08871 O -1.98955 -0.39377 0.37212 O -2.34627 1.81139 0.25727 O -1.35359 -2.50305 -0.00797 H 0.34349 -1.12225 -1.95005 H -0.33877 1.54879 -1.81756 Add virtual bond connecting atoms C17 and H10 Dist= 3.78D+00. Add virtual bond connecting atoms C18 and C4 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4395 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3449 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1003 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3654 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0996 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1021 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4789 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1074 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4954 calculate D2E/DX2 analytically ! ! R10 R(4,18) 2.0237 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.125 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1249 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5167 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.9977 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1232 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1297 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4771 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.3715 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0865 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4182 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.2195 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.5149 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4016 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.2197 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8211 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.9925 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.9508 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.9661 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.4885 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 121.7413 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 121.4188 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 123.2398 calculate D2E/DX2 analytically ! ! A9 A(8,3,12) 115.2774 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 119.8843 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 121.2224 calculate D2E/DX2 analytically ! ! A12 A(2,4,18) 98.0624 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 113.7204 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 95.9239 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 98.7382 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 105.8243 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 108.9249 calculate D2E/DX2 analytically ! ! A18 A(4,9,12) 114.9478 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 104.8458 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 112.6566 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.1028 calculate D2E/DX2 analytically ! ! A22 A(9,10,17) 122.8253 calculate D2E/DX2 analytically ! ! A23 A(3,12,9) 115.1595 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 110.7792 calculate D2E/DX2 analytically ! ! A25 A(3,12,14) 105.4455 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.092 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 108.4011 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 106.4792 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 109.0576 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 121.6275 calculate D2E/DX2 analytically ! ! A31 A(18,15,22) 129.2954 calculate D2E/DX2 analytically ! ! A32 A(15,16,19) 108.3069 calculate D2E/DX2 analytically ! ! A33 A(15,16,21) 135.9962 calculate D2E/DX2 analytically ! ! A34 A(19,16,21) 115.6876 calculate D2E/DX2 analytically ! ! A35 A(10,17,18) 90.6276 calculate D2E/DX2 analytically ! ! A36 A(10,17,19) 91.826 calculate D2E/DX2 analytically ! ! A37 A(10,17,20) 92.7826 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 108.9294 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 133.7983 calculate D2E/DX2 analytically ! ! A40 A(19,17,20) 116.9805 calculate D2E/DX2 analytically ! ! A41 A(4,18,15) 108.5797 calculate D2E/DX2 analytically ! ! A42 A(4,18,17) 104.0919 calculate D2E/DX2 analytically ! ! A43 A(4,18,23) 86.3693 calculate D2E/DX2 analytically ! ! A44 A(15,18,17) 105.7852 calculate D2E/DX2 analytically ! ! A45 A(15,18,23) 127.8436 calculate D2E/DX2 analytically ! ! A46 A(17,18,23) 118.803 calculate D2E/DX2 analytically ! ! A47 A(16,19,17) 107.4465 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -9.4018 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.3158 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 165.132 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) -4.7821 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,8) 168.9683 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,12) -14.0789 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,8) -5.3424 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,12) 171.6104 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -179.849 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) 27.1669 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,18) -78.217 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,5) -10.2765 calculate D2E/DX2 analytically ! ! D13 D(6,2,4,9) -163.2605 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,18) 91.3555 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,9) 18.6329 calculate D2E/DX2 analytically ! ! D16 D(1,3,12,13) 144.3771 calculate D2E/DX2 analytically ! ! D17 D(1,3,12,14) -100.8128 calculate D2E/DX2 analytically ! ! D18 D(8,3,12,9) -164.2426 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,13) -38.4985 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,14) 76.3116 calculate D2E/DX2 analytically ! ! D21 D(2,4,9,10) -145.9563 calculate D2E/DX2 analytically ! ! D22 D(2,4,9,11) 101.7901 calculate D2E/DX2 analytically ! ! D23 D(2,4,9,12) -20.9662 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 59.5228 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,11) -52.7307 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,12) -175.487 calculate D2E/DX2 analytically ! ! D27 D(18,4,9,10) -40.9397 calculate D2E/DX2 analytically ! ! D28 D(18,4,9,11) -153.1932 calculate D2E/DX2 analytically ! ! D29 D(18,4,9,12) 84.0505 calculate D2E/DX2 analytically ! ! D30 D(2,4,18,15) 47.1293 calculate D2E/DX2 analytically ! ! D31 D(2,4,18,17) 159.4801 calculate D2E/DX2 analytically ! ! D32 D(2,4,18,23) -81.7156 calculate D2E/DX2 analytically ! ! D33 D(5,4,18,15) 168.5033 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -79.1459 calculate D2E/DX2 analytically ! ! D35 D(5,4,18,23) 39.6584 calculate D2E/DX2 analytically ! ! D36 D(9,4,18,15) -76.3377 calculate D2E/DX2 analytically ! ! D37 D(9,4,18,17) 36.0131 calculate D2E/DX2 analytically ! ! D38 D(9,4,18,23) 154.8174 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,17) 37.213 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,17) 152.2923 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,17) -89.184 calculate D2E/DX2 analytically ! ! D42 D(4,9,12,3) -1.3354 calculate D2E/DX2 analytically ! ! D43 D(4,9,12,13) -127.4331 calculate D2E/DX2 analytically ! ! D44 D(4,9,12,14) 116.4622 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,3) 120.0025 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,13) -6.0952 calculate D2E/DX2 analytically ! ! D47 D(10,9,12,14) -122.1999 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,3) -123.9962 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,13) 109.9061 calculate D2E/DX2 analytically ! ! D50 D(11,9,12,14) -6.1987 calculate D2E/DX2 analytically ! ! D51 D(9,10,17,18) -9.6677 calculate D2E/DX2 analytically ! ! D52 D(9,10,17,19) 99.294 calculate D2E/DX2 analytically ! ! D53 D(9,10,17,20) -143.5765 calculate D2E/DX2 analytically ! ! D54 D(18,15,16,19) 5.3933 calculate D2E/DX2 analytically ! ! D55 D(18,15,16,21) -175.8173 calculate D2E/DX2 analytically ! ! D56 D(22,15,16,19) -176.0728 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,21) 2.7166 calculate D2E/DX2 analytically ! ! D58 D(16,15,18,4) 104.3007 calculate D2E/DX2 analytically ! ! D59 D(16,15,18,17) -6.9196 calculate D2E/DX2 analytically ! ! D60 D(16,15,18,23) -155.5304 calculate D2E/DX2 analytically ! ! D61 D(22,15,18,4) -74.0862 calculate D2E/DX2 analytically ! ! D62 D(22,15,18,17) 174.6934 calculate D2E/DX2 analytically ! ! D63 D(22,15,18,23) 26.0827 calculate D2E/DX2 analytically ! ! D64 D(15,16,19,17) -1.2006 calculate D2E/DX2 analytically ! ! D65 D(21,16,19,17) 179.7326 calculate D2E/DX2 analytically ! ! D66 D(10,17,18,4) -15.8825 calculate D2E/DX2 analytically ! ! D67 D(10,17,18,15) 98.4699 calculate D2E/DX2 analytically ! ! D68 D(10,17,18,23) -109.5241 calculate D2E/DX2 analytically ! ! D69 D(19,17,18,4) -108.0284 calculate D2E/DX2 analytically ! ! D70 D(19,17,18,15) 6.324 calculate D2E/DX2 analytically ! ! D71 D(19,17,18,23) 158.3299 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,4) 78.5778 calculate D2E/DX2 analytically ! ! D73 D(20,17,18,15) -167.0698 calculate D2E/DX2 analytically ! ! D74 D(20,17,18,23) -15.0638 calculate D2E/DX2 analytically ! ! D75 D(10,17,19,16) -94.2917 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,16) -3.0014 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,16) 171.6521 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 2.378763 -0.493210 -0.611226 2 6 0 2.074399 0.894794 -0.841285 3 6 0 1.841143 -1.129718 0.444456 4 6 0 1.095474 1.489137 -0.097812 5 1 0 0.847178 2.555460 -0.263888 6 1 0 2.516850 1.390546 -1.717418 7 1 0 2.978153 -1.022639 -1.366975 8 1 0 1.906658 -2.224817 0.549410 9 6 0 0.759981 1.000108 1.274946 10 1 0 -0.348108 1.154295 1.393242 11 1 0 1.229056 1.687465 2.031881 12 6 0 1.186031 -0.425714 1.568015 13 1 0 0.313103 -1.017582 1.954401 14 1 0 1.952067 -0.405536 2.398029 15 6 0 -0.321184 -0.602240 -1.265672 16 6 0 -1.178897 -1.335030 -0.312105 17 6 0 -1.645242 0.879823 -0.101005 18 6 0 -0.504545 0.745342 -1.088709 19 8 0 -1.989548 -0.393773 0.372117 20 8 0 -2.346265 1.811390 0.257267 21 8 0 -1.353589 -2.503052 -0.007970 22 1 0 0.343493 -1.122254 -1.950054 23 1 0 -0.338772 1.548791 -1.817559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439486 0.000000 3 C 1.344858 2.409603 0.000000 4 C 2.416635 1.365390 2.776415 0.000000 5 H 3.429400 2.144125 3.882043 1.107374 0.000000 6 H 2.188896 1.099610 3.388511 2.157117 2.501515 7 H 1.100327 2.183958 2.141387 3.385893 4.308207 8 H 2.137387 3.419670 1.102066 3.856212 4.963366 9 C 2.899672 2.493435 2.528791 1.495383 2.189688 10 H 3.764039 3.305903 3.302988 2.102211 2.477509 11 H 3.614303 3.098066 3.291062 2.143075 2.483908 12 C 2.485208 2.887502 1.478911 2.539652 3.515407 13 H 3.335320 3.817749 2.151143 3.332765 4.239419 14 H 3.040620 3.492704 2.086430 3.248501 4.132079 15 C 2.780270 2.856577 2.806854 2.782926 3.512792 16 C 3.668117 3.979457 3.120125 3.632438 4.386709 17 C 4.282308 3.792620 4.060870 2.807632 3.007731 18 C 3.174187 2.595093 3.371750 2.023652 2.404997 19 O 4.478727 4.432653 3.901415 3.644660 4.141195 20 O 5.328353 4.646422 5.120502 3.474981 3.320139 21 O 4.281803 4.898048 3.506715 4.684395 5.522446 22 H 2.516045 2.879911 2.824303 3.288714 4.077062 23 H 3.606938 2.684067 4.128335 2.240123 2.198580 6 7 8 9 10 6 H 0.000000 7 H 2.481748 0.000000 8 H 4.310649 2.503171 0.000000 9 C 3.491887 3.998942 3.498773 0.000000 10 H 4.235564 4.839613 4.149026 1.125002 0.000000 11 H 3.975402 4.685747 4.238256 1.124918 1.783137 12 C 3.982957 3.490299 2.189436 1.516699 2.209198 13 H 4.913027 4.258410 2.443529 2.175415 2.338621 14 H 4.525682 3.950813 2.594077 2.158291 2.955245 15 C 3.497100 3.327555 3.300085 3.192362 3.186842 16 C 4.802314 4.300163 3.324843 3.425033 3.129722 17 C 4.494067 5.157308 4.762124 2.773591 1.997665 18 C 3.152839 3.915658 4.161632 2.692730 2.520277 19 O 5.278027 5.300752 4.308663 3.212151 2.476598 20 O 5.265584 6.246544 5.870577 3.367880 2.390574 21 O 5.750010 4.775197 3.319231 4.287794 4.043584 22 H 3.330430 2.700248 3.147451 3.883105 4.103488 23 H 2.861756 4.221051 4.988448 3.327446 3.234959 11 12 13 14 15 11 H 0.000000 12 C 2.163920 0.000000 13 H 2.856966 1.123212 0.000000 14 H 2.244429 1.129664 1.804885 0.000000 15 C 4.303469 3.214442 3.308126 4.316140 0.000000 16 C 4.519733 3.155090 2.732011 4.244022 1.477140 17 C 3.669207 3.536405 3.414668 4.564860 2.303495 18 C 3.692025 3.359703 3.610674 4.417783 1.371464 19 O 4.176815 3.393449 2.862684 4.431793 2.347179 20 O 3.993436 4.381759 4.237403 5.288977 3.499415 21 O 5.328366 3.639881 2.972437 4.595189 2.502151 22 H 4.953236 3.683999 3.905976 4.691164 1.086549 23 H 4.158786 4.205449 4.608567 5.180591 2.220771 16 17 18 19 20 16 C 0.000000 17 C 2.273239 0.000000 18 C 2.320735 1.514871 0.000000 19 O 1.418196 1.401584 2.374201 0.000000 20 O 3.403952 1.219676 2.517944 2.236779 0.000000 21 O 1.219545 3.396698 3.527171 2.235614 4.435106 22 H 2.246291 3.373776 2.224634 3.371386 4.551190 23 H 3.359855 2.258526 1.097376 3.360550 2.898946 21 22 23 21 O 0.000000 22 H 2.925471 0.000000 23 H 4.552131 2.759986 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 -2.378763 0.493210 -0.611226 2 6 0 -2.074399 -0.894794 -0.841285 3 6 0 -1.841143 1.129718 0.444456 4 6 0 -1.095474 -1.489137 -0.097812 5 1 0 -0.847178 -2.555460 -0.263888 6 1 0 -2.516850 -1.390546 -1.717418 7 1 0 -2.978153 1.022639 -1.366975 8 1 0 -1.906658 2.224817 0.549410 9 6 0 -0.759981 -1.000108 1.274946 10 1 0 0.348108 -1.154295 1.393242 11 1 0 -1.229056 -1.687465 2.031881 12 6 0 -1.186031 0.425714 1.568015 13 1 0 -0.313103 1.017582 1.954401 14 1 0 -1.952067 0.405536 2.398029 15 6 0 0.321184 0.602240 -1.265672 16 6 0 1.178897 1.335030 -0.312105 17 6 0 1.645242 -0.879823 -0.101005 18 6 0 0.504545 -0.745342 -1.088709 19 8 0 1.989548 0.393773 0.372117 20 8 0 2.346265 -1.811390 0.257267 21 8 0 1.353589 2.503052 -0.007970 22 1 0 -0.343493 1.122254 -1.950054 23 1 0 0.338772 -1.548791 -1.817559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2039830 0.8594859 0.6769775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2598371734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.395622787054E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.85D-03 Max=2.49D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=4.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.24D-04 Max=2.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.70D-05 Max=3.31D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.47D-06 Max=7.46D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.48D-06 Max=1.06D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=2.58D-07 Max=2.59D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 35 RMS=3.35D-08 Max=3.38D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.62D-09 Max=6.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56151 -1.45535 -1.44778 -1.37444 -1.25967 Alpha occ. eigenvalues -- -1.18863 -1.17833 -0.97523 -0.90383 -0.86708 Alpha occ. eigenvalues -- -0.82792 -0.81786 -0.68419 -0.66592 -0.65693 Alpha occ. eigenvalues -- -0.64255 -0.63124 -0.59561 -0.58326 -0.57359 Alpha occ. eigenvalues -- -0.55758 -0.55404 -0.54924 -0.52921 -0.51628 Alpha occ. eigenvalues -- -0.48400 -0.46668 -0.45672 -0.45398 -0.44167 Alpha occ. eigenvalues -- -0.43619 -0.42768 -0.38867 -0.33228 Alpha virt. eigenvalues -- -0.05575 -0.00648 0.03769 0.05150 0.06268 Alpha virt. eigenvalues -- 0.06414 0.08412 0.09975 0.11640 0.11717 Alpha virt. eigenvalues -- 0.12497 0.13104 0.13692 0.13889 0.13962 Alpha virt. eigenvalues -- 0.14188 0.15118 0.15470 0.15761 0.15839 Alpha virt. eigenvalues -- 0.16290 0.16783 0.18176 0.18627 0.19161 Alpha virt. eigenvalues -- 0.19550 0.22012 0.22821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.116042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.098532 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864249 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860844 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.142849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.898064 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148609 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.887428 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897245 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.257917 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.670553 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.687790 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.093811 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263442 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.254429 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256956 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.815988 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826235 Mulliken charges: 1 1 C -0.167896 2 C -0.116042 3 C -0.098532 4 C -0.156550 5 H 0.132839 6 H 0.135751 7 H 0.138469 8 H 0.139156 9 C -0.142849 10 H 0.094121 11 H 0.101936 12 C -0.148609 13 H 0.112572 14 H 0.102755 15 C -0.257917 16 C 0.329447 17 C 0.312210 18 C -0.093811 19 O -0.263442 20 O -0.254429 21 O -0.256956 22 H 0.184012 23 H 0.173765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029428 2 C 0.019709 3 C 0.040624 4 C -0.023711 9 C 0.053208 12 C 0.066718 15 C -0.073905 16 C 0.329447 17 C 0.312210 18 C 0.079953 19 O -0.263442 20 O -0.254429 21 O -0.256956 APT charges: 1 1 C -0.167896 2 C -0.116042 3 C -0.098532 4 C -0.156550 5 H 0.132839 6 H 0.135751 7 H 0.138469 8 H 0.139156 9 C -0.142849 10 H 0.094121 11 H 0.101936 12 C -0.148609 13 H 0.112572 14 H 0.102755 15 C -0.257917 16 C 0.329447 17 C 0.312210 18 C -0.093811 19 O -0.263442 20 O -0.254429 21 O -0.256956 22 H 0.184012 23 H 0.173765 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029428 2 C 0.019709 3 C 0.040624 4 C -0.023711 9 C 0.053208 12 C 0.066718 15 C -0.073905 16 C 0.329447 17 C 0.312210 18 C 0.079953 19 O -0.263442 20 O -0.254429 21 O -0.256956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6210 Y= -1.3385 Z= -1.9424 Tot= 5.1882 N-N= 4.692598371734D+02 E-N=-8.404777560308D+02 KE=-4.715075031990D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.192 -7.295 112.890 16.361 4.081 57.341 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 0.004303351 0.010099617 -0.008170522 2 6 0.004201015 -0.006181076 -0.002753886 3 6 -0.005278023 -0.007414772 0.004125943 4 6 0.036637867 0.020289300 0.027063923 5 1 -0.000621307 -0.000029665 -0.000338361 6 1 0.000283153 0.000122904 0.000249309 7 1 0.000480681 0.000082960 0.000170898 8 1 0.002199860 -0.000596960 0.000833164 9 6 -0.000707359 0.004416484 -0.002606399 10 1 0.003657691 -0.004059692 0.013645807 11 1 0.002501063 0.000378033 -0.001431327 12 6 0.002737324 0.002228924 0.005001690 13 1 -0.001083056 -0.000424879 -0.001912183 14 1 -0.001600624 -0.000357631 0.001501032 15 6 0.001706714 -0.008056587 0.001679569 16 6 -0.003448369 -0.000744440 -0.000258075 17 6 -0.006273975 -0.000078104 -0.011018485 18 6 -0.039593062 -0.009396985 -0.023651466 19 8 0.000037686 -0.000852512 0.000478741 20 8 0.000395614 0.001790024 0.001364230 21 8 0.000163560 0.000168114 -0.000043324 22 1 -0.000111978 -0.000493953 -0.002294872 23 1 -0.000587826 -0.000889104 -0.001635407 ------------------------------------------------------------------- Cartesian Forces: Max 0.039593062 RMS 0.009022827 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047767954 RMS 0.004533084 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01684 0.00104 0.00186 0.00426 0.00859 Eigenvalues --- 0.00947 0.01106 0.01487 0.01765 0.02003 Eigenvalues --- 0.02270 0.02487 0.02510 0.02698 0.02953 Eigenvalues --- 0.03248 0.03478 0.03585 0.03707 0.04186 Eigenvalues --- 0.04210 0.04375 0.04981 0.05146 0.06159 Eigenvalues --- 0.06756 0.08941 0.09343 0.09554 0.09859 Eigenvalues --- 0.10685 0.10707 0.11370 0.11573 0.12589 Eigenvalues --- 0.15156 0.16221 0.17766 0.18171 0.24450 Eigenvalues --- 0.29226 0.31246 0.31277 0.32074 0.32448 Eigenvalues --- 0.34640 0.35225 0.35741 0.35854 0.36575 Eigenvalues --- 0.36784 0.37131 0.38885 0.40835 0.41605 Eigenvalues --- 0.46033 0.48394 0.49823 0.66965 0.72264 Eigenvalues --- 0.76901 1.17575 1.18790 Eigenvectors required to have negative eigenvalues: R10 D60 D68 D23 D10 1 -0.58083 0.21910 -0.21686 -0.20380 0.19349 D71 D74 D22 D21 D6 1 -0.18359 -0.17741 -0.17363 -0.17167 -0.14874 RFO step: Lambda0=2.139888206D-02 Lambda=-2.24998384D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.09213574 RMS(Int)= 0.00403684 Iteration 2 RMS(Cart)= 0.00494630 RMS(Int)= 0.00135908 Iteration 3 RMS(Cart)= 0.00001896 RMS(Int)= 0.00135897 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72023 -0.00424 0.00000 -0.03404 -0.03373 2.68650 R2 2.54141 0.01052 0.00000 0.02752 0.02834 2.56976 R3 2.07932 0.00010 0.00000 0.00030 0.00030 2.07962 R4 2.58021 0.00565 0.00000 0.03292 0.03237 2.61259 R5 2.07796 -0.00003 0.00000 0.00008 0.00008 2.07804 R6 2.08260 0.00080 0.00000 0.00012 0.00012 2.08272 R7 2.79474 0.00363 0.00000 0.00654 0.00698 2.80172 R8 2.09263 0.00016 0.00000 0.00101 0.00101 2.09364 R9 2.82586 0.00121 0.00000 0.00487 0.00426 2.83012 R10 3.82415 0.04777 0.00000 -0.07123 -0.07255 3.75160 R11 2.12595 0.00505 0.00000 0.00370 0.00556 2.13151 R12 2.12579 0.00031 0.00000 -0.00223 -0.00223 2.12356 R13 2.86615 0.00155 0.00000 0.00462 0.00433 2.87047 R14 3.77504 0.01528 0.00000 0.17836 0.17958 3.95462 R15 2.12256 0.00041 0.00000 0.00228 0.00228 2.12484 R16 2.13476 0.00001 0.00000 -0.00243 -0.00243 2.13233 R17 2.79139 0.00127 0.00000 -0.01002 -0.01012 2.78127 R18 2.59169 0.00827 0.00000 0.03607 0.03684 2.62853 R19 2.05328 0.00161 0.00000 -0.00021 -0.00021 2.05307 R20 2.68000 -0.00006 0.00000 0.00106 0.00019 2.68020 R21 2.30461 -0.00020 0.00000 0.00239 0.00239 2.30700 R22 2.86269 -0.00013 0.00000 -0.00413 -0.00492 2.85777 R23 2.64861 0.00166 0.00000 -0.00073 -0.00117 2.64744 R24 2.30485 0.00154 0.00000 0.00098 0.00098 2.30583 R25 2.07374 0.00035 0.00000 0.00381 0.00381 2.07755 A1 2.09127 0.00001 0.00000 -0.01264 -0.01559 2.07568 A2 2.05936 0.00001 0.00000 0.01686 0.01771 2.07707 A3 2.12844 -0.00003 0.00000 -0.00861 -0.00777 2.12067 A4 2.07635 0.00107 0.00000 -0.01108 -0.01533 2.06102 A5 2.06801 -0.00057 0.00000 0.01499 0.01658 2.08460 A6 2.12479 -0.00037 0.00000 -0.01024 -0.00839 2.11640 A7 2.11916 0.00041 0.00000 -0.00176 -0.00185 2.11731 A8 2.15094 -0.00158 0.00000 -0.01171 -0.01470 2.13624 A9 2.01197 0.00113 0.00000 0.00966 0.00948 2.02145 A10 2.09237 -0.00074 0.00000 -0.03315 -0.03542 2.05696 A11 2.11573 -0.00021 0.00000 -0.02392 -0.02681 2.08892 A12 1.71151 0.00482 0.00000 0.02535 0.02681 1.73832 A13 1.98479 0.00097 0.00000 0.00347 0.00041 1.98520 A14 1.67419 -0.00155 0.00000 0.07949 0.07997 1.75416 A15 1.72331 -0.00363 0.00000 0.01696 0.01606 1.73936 A16 1.84698 0.00106 0.00000 0.02706 0.02750 1.87448 A17 1.90110 -0.00113 0.00000 -0.00369 -0.00277 1.89833 A18 2.00622 0.00113 0.00000 -0.01523 -0.01855 1.98766 A19 1.82990 0.00082 0.00000 0.01305 0.01233 1.84224 A20 1.96623 -0.00089 0.00000 -0.03220 -0.03008 1.93615 A21 1.90420 -0.00099 0.00000 0.01390 0.01449 1.91869 A22 2.14371 0.00533 0.00000 -0.11100 -0.10977 2.03394 A23 2.00991 -0.00019 0.00000 -0.01141 -0.01471 1.99520 A24 1.93346 -0.00005 0.00000 -0.00523 -0.00418 1.92928 A25 1.84037 0.00037 0.00000 0.00924 0.01020 1.85057 A26 1.92147 0.00010 0.00000 -0.00071 0.00046 1.92193 A27 1.89196 -0.00021 0.00000 0.00838 0.00891 1.90087 A28 1.85841 0.00000 0.00000 0.00158 0.00118 1.85959 A29 1.90341 -0.00137 0.00000 -0.00146 -0.00163 1.90179 A30 2.12280 0.00103 0.00000 0.01328 0.01063 2.13343 A31 2.25663 0.00036 0.00000 -0.00908 -0.01175 2.24488 A32 1.89031 0.00006 0.00000 0.00342 0.00359 1.89390 A33 2.37358 -0.00013 0.00000 0.00184 0.00175 2.37533 A34 2.01913 0.00009 0.00000 -0.00512 -0.00522 2.01391 A35 1.58175 0.00233 0.00000 0.01158 0.00978 1.59153 A36 1.60267 0.00145 0.00000 -0.03750 -0.03683 1.56584 A37 1.61936 -0.00265 0.00000 0.00580 0.00703 1.62639 A38 1.90118 -0.00051 0.00000 0.00502 0.00572 1.90689 A39 2.33522 0.00089 0.00000 -0.00181 -0.00202 2.33320 A40 2.04169 -0.00046 0.00000 -0.00175 -0.00234 2.03936 A41 1.89507 0.00282 0.00000 0.02330 0.02466 1.91973 A42 1.81675 -0.00421 0.00000 -0.01088 -0.01326 1.80349 A43 1.50743 0.00113 0.00000 0.11602 0.11809 1.62552 A44 1.84630 -0.00008 0.00000 -0.00786 -0.00841 1.83789 A45 2.23129 -0.00051 0.00000 -0.04020 -0.04701 2.18429 A46 2.07350 0.00046 0.00000 -0.02857 -0.03188 2.04162 A47 1.87530 0.00204 0.00000 0.00227 0.00202 1.87732 D1 -0.16409 0.00108 0.00000 0.01882 0.01940 -0.14469 D2 -3.12965 0.00034 0.00000 0.05920 0.06014 -3.06951 D3 2.88210 0.00098 0.00000 -0.03241 -0.03256 2.84954 D4 -0.08346 0.00024 0.00000 0.00798 0.00817 -0.07529 D5 2.94905 0.00052 0.00000 -0.06118 -0.06147 2.88759 D6 -0.24572 -0.00045 0.00000 -0.15157 -0.15113 -0.39686 D7 -0.09324 0.00062 0.00000 -0.00929 -0.00957 -0.10281 D8 2.99517 -0.00034 0.00000 -0.09967 -0.09924 2.89593 D9 -3.13896 -0.00052 0.00000 0.01286 0.01407 -3.12489 D10 0.47415 -0.00082 0.00000 0.14374 0.14229 0.61645 D11 -1.36514 0.00043 0.00000 0.11379 0.11420 -1.25094 D12 -0.17936 0.00023 0.00000 -0.02626 -0.02485 -0.20420 D13 -2.84943 -0.00007 0.00000 0.10462 0.10338 -2.74605 D14 1.59445 0.00118 0.00000 0.07467 0.07529 1.66974 D15 0.32521 -0.00012 0.00000 0.11669 0.11598 0.44119 D16 2.51986 -0.00018 0.00000 0.10206 0.10152 2.62138 D17 -1.75952 0.00000 0.00000 0.10644 0.10645 -1.65307 D18 -2.86657 -0.00105 0.00000 0.03112 0.03063 -2.83594 D19 -0.67192 -0.00110 0.00000 0.01649 0.01618 -0.65575 D20 1.33189 -0.00093 0.00000 0.02088 0.02110 1.35299 D21 -2.54742 0.00000 0.00000 -0.13410 -0.13378 -2.68119 D22 1.77657 -0.00096 0.00000 -0.16060 -0.16042 1.61616 D23 -0.36593 0.00042 0.00000 -0.16518 -0.16420 -0.53013 D24 1.03887 0.00012 0.00000 -0.00198 -0.00187 1.03700 D25 -0.92032 -0.00083 0.00000 -0.02847 -0.02851 -0.94884 D26 -3.06283 0.00054 0.00000 -0.03305 -0.03229 -3.09512 D27 -0.71453 0.00335 0.00000 -0.09971 -0.09985 -0.81439 D28 -2.67373 0.00240 0.00000 -0.12620 -0.12650 -2.80022 D29 1.46696 0.00377 0.00000 -0.13078 -0.13028 1.33668 D30 0.82256 0.00110 0.00000 0.08188 0.08117 0.90373 D31 2.78345 0.00020 0.00000 0.07745 0.07532 2.85877 D32 -1.42621 0.00068 0.00000 0.07641 0.07309 -1.35312 D33 2.94094 0.00098 0.00000 0.07118 0.07263 3.01357 D34 -1.38136 0.00008 0.00000 0.06675 0.06677 -1.31458 D35 0.69217 0.00057 0.00000 0.06571 0.06455 0.75672 D36 -1.33234 0.00096 0.00000 0.09529 0.09688 -1.23546 D37 0.62855 0.00006 0.00000 0.09085 0.09103 0.71957 D38 2.70207 0.00055 0.00000 0.08982 0.08880 2.79087 D39 0.64949 0.00064 0.00000 0.00847 0.00713 0.65662 D40 2.65800 0.00018 0.00000 0.02154 0.02186 2.67986 D41 -1.55655 -0.00097 0.00000 0.02935 0.03079 -1.52577 D42 -0.02331 0.00002 0.00000 0.04058 0.04042 0.01711 D43 -2.22413 0.00014 0.00000 0.05738 0.05716 -2.16696 D44 2.03265 0.00022 0.00000 0.05110 0.05036 2.08301 D45 2.09444 0.00160 0.00000 0.03953 0.03979 2.13423 D46 -0.10638 0.00173 0.00000 0.05633 0.05654 -0.04985 D47 -2.13279 0.00180 0.00000 0.05005 0.04974 -2.08306 D48 -2.16414 0.00146 0.00000 0.04546 0.04613 -2.11801 D49 1.91822 0.00159 0.00000 0.06227 0.06288 1.98110 D50 -0.10819 0.00166 0.00000 0.05599 0.05608 -0.05211 D51 -0.16873 0.00335 0.00000 0.04649 0.04662 -0.12211 D52 1.73301 0.00296 0.00000 0.05110 0.05175 1.78475 D53 -2.50588 0.00244 0.00000 0.04704 0.04729 -2.45859 D54 0.09413 -0.00117 0.00000 -0.01895 -0.02016 0.07397 D55 -3.06859 -0.00034 0.00000 -0.01013 -0.01034 -3.07894 D56 -3.07305 -0.00044 0.00000 0.08374 0.08311 -2.98994 D57 0.04741 0.00039 0.00000 0.09257 0.09292 0.14034 D58 1.82039 -0.00252 0.00000 0.00645 0.00494 1.82533 D59 -0.12077 0.00110 0.00000 0.01246 0.01350 -0.10727 D60 -2.71452 0.00116 0.00000 0.16407 0.16096 -2.55356 D61 -1.29305 -0.00333 0.00000 -0.10699 -0.10733 -1.40038 D62 3.04898 0.00029 0.00000 -0.10098 -0.09877 2.95021 D63 0.45523 0.00035 0.00000 0.05063 0.04869 0.50392 D64 -0.02095 0.00049 0.00000 0.01689 0.01781 -0.00315 D65 3.13693 -0.00014 0.00000 0.01002 0.01020 -3.13606 D66 -0.27720 0.00019 0.00000 -0.05571 -0.05641 -0.33361 D67 1.71862 0.00152 0.00000 -0.03752 -0.03791 1.68071 D68 -1.91156 0.00112 0.00000 -0.17786 -0.17760 -2.08916 D69 -1.88545 -0.00213 0.00000 -0.02015 -0.02095 -1.90640 D70 0.11037 -0.00080 0.00000 -0.00196 -0.00245 0.10792 D71 2.76338 -0.00120 0.00000 -0.14230 -0.14214 2.62124 D72 1.37144 -0.00117 0.00000 -0.03666 -0.03745 1.33399 D73 -2.91592 0.00015 0.00000 -0.01847 -0.01895 -2.93487 D74 -0.26291 -0.00025 0.00000 -0.15881 -0.15863 -0.42155 D75 -1.64570 -0.00294 0.00000 -0.01014 -0.00852 -1.65422 D76 -0.05238 0.00001 0.00000 -0.01057 -0.01081 -0.06320 D77 2.99589 -0.00066 0.00000 0.00269 0.00246 2.99836 Item Value Threshold Converged? Maximum Force 0.047768 0.000450 NO RMS Force 0.004533 0.000300 NO Maximum Displacement 0.383240 0.001800 NO RMS Displacement 0.092812 0.001200 NO Predicted change in Energy= 2.907612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404556 -0.410924 -0.634897 2 6 0 2.122491 0.972505 -0.801076 3 6 0 1.745300 -1.105282 0.330741 4 6 0 1.065601 1.511209 -0.091043 5 1 0 0.839069 2.586011 -0.235755 6 1 0 2.599331 1.526432 -1.622675 7 1 0 3.040214 -0.918727 -1.375943 8 1 0 1.747731 -2.207294 0.346608 9 6 0 0.769186 1.013071 1.289864 10 1 0 -0.329093 1.184148 1.481635 11 1 0 1.309202 1.661661 2.031823 12 6 0 1.138153 -0.443804 1.510546 13 1 0 0.241180 -1.020100 1.867817 14 1 0 1.908227 -0.505508 2.332992 15 6 0 -0.267674 -0.690101 -1.159159 16 6 0 -1.173369 -1.350937 -0.205656 17 6 0 -1.619577 0.878324 -0.137160 18 6 0 -0.448723 0.686445 -1.074838 19 8 0 -1.988944 -0.361507 0.400508 20 8 0 -2.319416 1.835027 0.152352 21 8 0 -1.382235 -2.497028 0.159353 22 1 0 0.358385 -1.250822 -1.847630 23 1 0 -0.363396 1.388786 -1.916322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421637 0.000000 3 C 1.359856 2.395930 0.000000 4 C 2.404822 1.382521 2.736040 0.000000 5 H 3.404656 2.137794 3.842892 1.107907 0.000000 6 H 2.183344 1.099653 3.386905 2.167592 2.478866 7 H 1.100488 2.179322 2.150436 3.384472 4.292814 8 H 2.149817 3.401286 1.102129 3.805798 4.913307 9 C 2.899466 2.491006 2.521931 1.497634 2.192382 10 H 3.807465 3.356460 3.296839 2.127312 2.505844 11 H 3.550606 3.026828 3.277168 2.142088 2.493463 12 C 2.491542 2.884172 1.482605 2.528325 3.509815 13 H 3.363757 3.825284 2.152262 3.305197 4.217408 14 H 3.010590 3.471717 2.096493 3.263911 4.159213 15 C 2.737445 2.933492 2.538552 2.786442 3.579172 16 C 3.724166 4.076224 2.977700 3.635656 4.421581 17 C 4.254826 3.801674 3.933957 2.759139 2.995139 18 C 3.088521 2.601522 3.162226 1.985261 2.443527 19 O 4.514127 4.486345 3.808234 3.616480 4.134048 20 O 5.289609 4.624230 5.019876 3.409170 3.269654 21 O 4.395731 5.024260 3.427507 4.703250 5.561259 22 H 2.522492 3.024984 2.586507 3.348815 4.189331 23 H 3.541548 2.756211 3.964375 2.321349 2.388216 6 7 8 9 10 6 H 0.000000 7 H 2.496810 0.000000 8 H 4.306276 2.509601 0.000000 9 C 3.477910 3.999492 3.495430 0.000000 10 H 4.281304 4.892858 4.135620 1.127944 0.000000 11 H 3.877896 4.611688 4.242766 1.123738 1.792968 12 C 3.979190 3.489298 2.199143 1.518988 2.191774 13 H 4.922320 4.285655 2.448101 2.178671 2.309341 14 H 4.500412 3.899787 2.620602 2.166014 2.930076 15 C 3.653435 3.322858 2.937868 3.158099 3.238885 16 C 4.951814 4.394389 3.093730 3.405676 3.160127 17 C 4.519511 5.145641 4.592802 2.785811 2.092696 18 C 3.208791 3.852262 3.901108 2.679889 2.607216 19 O 5.358157 5.362714 4.168042 3.207444 2.512566 20 O 5.238323 6.216468 5.737576 3.392493 2.480328 21 O 5.934369 4.940265 3.148920 4.269364 4.050752 22 H 3.575694 2.743170 2.767634 3.890738 4.181592 23 H 2.980424 4.147431 4.744417 3.421042 3.404286 11 12 13 14 15 11 H 0.000000 12 C 2.175769 0.000000 13 H 2.891264 1.124419 0.000000 14 H 2.268514 1.128380 1.805613 0.000000 15 C 4.266109 3.027266 3.087137 4.118707 0.000000 16 C 4.499468 3.018504 2.531737 4.081142 1.471786 17 C 3.727713 3.473907 3.329619 4.523499 2.309129 18 C 3.700363 3.237259 3.470948 4.311528 1.390959 19 O 4.199066 3.319290 2.749581 4.352376 2.345912 20 O 4.090151 4.358044 4.201336 5.301534 3.507987 21 O 5.295722 3.520484 2.781302 4.417918 2.499141 22 H 4.943356 3.540715 3.724449 4.520521 1.086440 23 H 4.296497 4.166108 4.526362 5.177383 2.214549 16 17 18 19 20 16 C 0.000000 17 C 2.274510 0.000000 18 C 2.330561 1.512268 0.000000 19 O 1.418298 1.400964 2.376369 0.000000 20 O 3.404696 1.220194 2.514901 2.235073 0.000000 21 O 1.220812 3.396653 3.539657 2.233093 4.432275 22 H 2.247749 3.372137 2.236434 3.369713 4.548957 23 H 3.329942 2.236957 1.099390 3.327706 2.881762 21 22 23 21 O 0.000000 22 H 2.934412 0.000000 23 H 4.521726 2.737374 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 -2.389908 0.535851 -0.600602 2 6 0 -2.196963 -0.868390 -0.709841 3 6 0 -1.662295 1.230569 0.314358 4 6 0 -1.154574 -1.439107 -0.003391 5 1 0 -0.997746 -2.531231 -0.104035 6 1 0 -2.729923 -1.427922 -1.492218 7 1 0 -3.014775 1.048364 -1.347560 8 1 0 -1.597593 2.330237 0.279245 9 6 0 -0.788887 -0.899105 1.344786 10 1 0 0.302100 -1.128944 1.515608 11 1 0 -1.345542 -1.479360 2.129787 12 6 0 -1.062525 0.586166 1.507313 13 1 0 -0.122407 1.121342 1.814041 14 1 0 -1.803431 0.731937 2.345794 15 6 0 0.278094 0.625821 -1.206633 16 6 0 1.249214 1.271357 -0.308656 17 6 0 1.561527 -0.975922 -0.148665 18 6 0 0.377887 -0.754141 -1.063414 19 8 0 2.020568 0.261489 0.321224 20 8 0 2.210259 -1.960140 0.166509 21 8 0 1.537468 2.417507 -0.002663 22 1 0 -0.332479 1.192852 -1.903791 23 1 0 0.226008 -1.486719 -1.868970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210318 0.8780705 0.6781991 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8479795933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999371 0.012540 -0.012627 0.030659 Ang= 4.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.401750729383E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003669143 0.008989755 -0.006100007 2 6 0.001983867 -0.008959413 -0.005950310 3 6 -0.007777002 -0.005565291 0.002016750 4 6 0.018862399 0.016333640 0.017657023 5 1 -0.003976800 -0.000920038 -0.001236176 6 1 0.000507342 0.000060116 0.000476475 7 1 0.000824639 0.000293776 0.000559417 8 1 0.001458205 -0.000280402 0.000738402 9 6 -0.004042350 0.001389496 -0.001683677 10 1 0.004577753 -0.001568332 0.008978099 11 1 0.002120456 -0.000468481 -0.000974742 12 6 0.002662588 0.000947893 0.002754145 13 1 -0.000328771 -0.000014096 -0.001114207 14 1 -0.001165605 -0.000169628 0.001023538 15 6 0.008861316 -0.006030828 0.005264339 16 6 -0.002544472 -0.000534194 0.000638259 17 6 -0.005001540 0.000845799 -0.008204832 18 6 -0.023646690 -0.004471067 -0.014714185 19 8 -0.000359945 -0.000727892 0.000184822 20 8 0.000996507 0.001181899 0.001674798 21 8 0.000290725 -0.000173485 -0.000281010 22 1 -0.001477173 -0.000568294 -0.002426141 23 1 0.003505407 0.000409068 0.000719221 ------------------------------------------------------------------- Cartesian Forces: Max 0.023646690 RMS 0.006042798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018628110 RMS 0.002203936 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02757 0.00104 0.00210 0.00518 0.00859 Eigenvalues --- 0.00967 0.01135 0.01518 0.01741 0.02011 Eigenvalues --- 0.02236 0.02482 0.02505 0.02691 0.02941 Eigenvalues --- 0.03245 0.03477 0.03583 0.03703 0.04189 Eigenvalues --- 0.04205 0.04357 0.04966 0.05155 0.06157 Eigenvalues --- 0.06806 0.08940 0.09258 0.09554 0.09854 Eigenvalues --- 0.10682 0.10748 0.11329 0.11544 0.12680 Eigenvalues --- 0.15154 0.16194 0.17689 0.18160 0.24439 Eigenvalues --- 0.29192 0.31227 0.31271 0.32065 0.32437 Eigenvalues --- 0.34635 0.35222 0.35738 0.35853 0.36568 Eigenvalues --- 0.36776 0.37123 0.38854 0.40819 0.41577 Eigenvalues --- 0.45985 0.48284 0.49802 0.66824 0.72180 Eigenvalues --- 0.76775 1.17575 1.18788 Eigenvectors required to have negative eigenvalues: R10 D60 D68 D23 D10 1 0.57534 -0.20884 0.20745 0.19438 -0.18480 D71 D74 D6 D22 D21 1 0.17444 0.17378 0.16838 0.16435 0.15544 RFO step: Lambda0=4.105452442D-03 Lambda=-1.14239731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.10846608 RMS(Int)= 0.00489654 Iteration 2 RMS(Cart)= 0.00701487 RMS(Int)= 0.00113716 Iteration 3 RMS(Cart)= 0.00003253 RMS(Int)= 0.00113687 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68650 -0.00473 0.00000 -0.04035 -0.04030 2.64620 R2 2.56976 0.00844 0.00000 0.03529 0.03515 2.60490 R3 2.07962 -0.00004 0.00000 -0.00009 -0.00009 2.07953 R4 2.61259 0.00609 0.00000 0.02906 0.02929 2.64187 R5 2.07804 -0.00011 0.00000 -0.00061 -0.00061 2.07743 R6 2.08272 0.00029 0.00000 -0.00111 -0.00111 2.08161 R7 2.80172 0.00183 0.00000 0.00579 0.00592 2.80764 R8 2.09364 0.00008 0.00000 -0.00369 -0.00369 2.08995 R9 2.83012 0.00061 0.00000 -0.00206 -0.00216 2.82796 R10 3.75160 0.01863 0.00000 0.04243 0.04186 3.79346 R11 2.13151 0.00088 0.00000 -0.00473 -0.00362 2.12788 R12 2.12356 0.00011 0.00000 -0.00122 -0.00122 2.12234 R13 2.87047 0.00051 0.00000 0.00414 0.00407 2.87455 R14 3.95462 0.00973 0.00000 0.23595 0.23649 4.19111 R15 2.12484 -0.00008 0.00000 0.00171 0.00171 2.12656 R16 2.13233 -0.00004 0.00000 -0.00314 -0.00314 2.12918 R17 2.78127 0.00157 0.00000 0.00259 0.00287 2.78414 R18 2.62853 0.00672 0.00000 0.03254 0.03347 2.66201 R19 2.05307 0.00098 0.00000 0.00064 0.00064 2.05372 R20 2.68020 0.00073 0.00000 -0.00497 -0.00573 2.67447 R21 2.30700 0.00003 0.00000 0.00179 0.00179 2.30879 R22 2.85777 -0.00005 0.00000 -0.01588 -0.01656 2.84121 R23 2.64744 0.00163 0.00000 0.00436 0.00361 2.65105 R24 2.30583 0.00075 0.00000 -0.00025 -0.00025 2.30558 R25 2.07755 -0.00002 0.00000 -0.00223 -0.00223 2.07531 A1 2.07568 -0.00005 0.00000 -0.01705 -0.02010 2.05558 A2 2.07707 -0.00003 0.00000 0.01847 0.01930 2.09637 A3 2.12067 0.00008 0.00000 -0.00811 -0.00712 2.11355 A4 2.06102 0.00023 0.00000 -0.01233 -0.01458 2.04644 A5 2.08460 -0.00042 0.00000 0.01555 0.01671 2.10131 A6 2.11640 0.00031 0.00000 -0.00499 -0.00395 2.11245 A7 2.11731 0.00019 0.00000 -0.00201 -0.00285 2.11446 A8 2.13624 -0.00064 0.00000 -0.01909 -0.02297 2.11327 A9 2.02145 0.00034 0.00000 0.00737 0.00622 2.02768 A10 2.05696 0.00053 0.00000 0.00405 0.00476 2.06172 A11 2.08892 0.00056 0.00000 -0.00537 -0.00622 2.08269 A12 1.73832 -0.00073 0.00000 -0.04331 -0.04319 1.69513 A13 1.98520 0.00037 0.00000 0.01414 0.01411 1.99932 A14 1.75416 -0.00047 0.00000 0.03767 0.03847 1.79263 A15 1.73936 -0.00136 0.00000 -0.01436 -0.01623 1.72314 A16 1.87448 0.00126 0.00000 0.03342 0.03256 1.90704 A17 1.89833 -0.00104 0.00000 -0.00617 -0.00590 1.89243 A18 1.98766 0.00054 0.00000 -0.02010 -0.02166 1.96600 A19 1.84224 0.00087 0.00000 0.01567 0.01507 1.85731 A20 1.93615 -0.00152 0.00000 -0.03081 -0.02871 1.90744 A21 1.91869 -0.00006 0.00000 0.01122 0.01163 1.93032 A22 2.03394 0.00058 0.00000 -0.10479 -0.10452 1.92942 A23 1.99520 -0.00014 0.00000 -0.01582 -0.01830 1.97690 A24 1.92928 -0.00048 0.00000 -0.00580 -0.00554 1.92374 A25 1.85057 0.00087 0.00000 0.01734 0.01851 1.86908 A26 1.92193 -0.00002 0.00000 -0.00250 -0.00146 1.92047 A27 1.90087 -0.00008 0.00000 0.01159 0.01177 1.91264 A28 1.85959 -0.00011 0.00000 -0.00285 -0.00314 1.85645 A29 1.90179 -0.00161 0.00000 -0.01160 -0.01415 1.88763 A30 2.13343 0.00083 0.00000 0.00387 -0.00264 2.13079 A31 2.24488 0.00065 0.00000 -0.00596 -0.01217 2.23271 A32 1.89390 0.00023 0.00000 0.00623 0.00708 1.90098 A33 2.37533 -0.00062 0.00000 -0.00844 -0.00887 2.36646 A34 2.01391 0.00039 0.00000 0.00225 0.00182 2.01572 A35 1.59153 0.00086 0.00000 -0.00170 -0.00336 1.58817 A36 1.56584 0.00005 0.00000 -0.03116 -0.03045 1.53538 A37 1.62639 -0.00107 0.00000 -0.00917 -0.00835 1.61804 A38 1.90689 -0.00058 0.00000 0.00135 0.00070 1.90759 A39 2.33320 0.00054 0.00000 0.00714 0.00763 2.34083 A40 2.03936 0.00006 0.00000 -0.00489 -0.00559 2.03377 A41 1.91973 -0.00079 0.00000 -0.02256 -0.02244 1.89728 A42 1.80349 -0.00152 0.00000 -0.01144 -0.01329 1.79020 A43 1.62552 -0.00035 0.00000 0.01969 0.02050 1.64601 A44 1.83789 0.00064 0.00000 0.00682 0.00743 1.84532 A45 2.18429 0.00045 0.00000 0.00030 -0.00045 2.18384 A46 2.04162 0.00067 0.00000 0.00100 0.00152 2.04314 A47 1.87732 0.00154 0.00000 0.00406 0.00389 1.88121 D1 -0.14469 0.00122 0.00000 0.07514 0.07526 -0.06943 D2 -3.06951 0.00056 0.00000 0.08479 0.08486 -2.98465 D3 2.84954 0.00122 0.00000 0.02431 0.02396 2.87350 D4 -0.07529 0.00056 0.00000 0.03397 0.03356 -0.04173 D5 2.88759 0.00044 0.00000 -0.05207 -0.05249 2.83510 D6 -0.39686 -0.00056 0.00000 -0.17077 -0.17031 -0.56716 D7 -0.10281 0.00045 0.00000 -0.00222 -0.00296 -0.10577 D8 2.89593 -0.00054 0.00000 -0.12092 -0.12077 2.77516 D9 -3.12489 0.00138 0.00000 0.08664 0.08594 -3.03895 D10 0.61645 -0.00135 0.00000 0.05906 0.05824 0.67468 D11 -1.25094 0.00056 0.00000 0.10628 0.10665 -1.14429 D12 -0.20420 0.00195 0.00000 0.07945 0.07895 -0.12526 D13 -2.74605 -0.00077 0.00000 0.05187 0.05125 -2.69481 D14 1.66974 0.00114 0.00000 0.09909 0.09966 1.76940 D15 0.44119 0.00054 0.00000 0.13083 0.12978 0.57097 D16 2.62138 0.00002 0.00000 0.11053 0.10974 2.73111 D17 -1.65307 0.00013 0.00000 0.11383 0.11344 -1.53963 D18 -2.83594 -0.00041 0.00000 0.01763 0.01700 -2.81894 D19 -0.65575 -0.00093 0.00000 -0.00266 -0.00305 -0.65880 D20 1.35299 -0.00082 0.00000 0.00063 0.00065 1.35364 D21 -2.68119 0.00192 0.00000 -0.06009 -0.06064 -2.74183 D22 1.61616 0.00077 0.00000 -0.09233 -0.09233 1.52383 D23 -0.53013 0.00125 0.00000 -0.08832 -0.08826 -0.61838 D24 1.03700 -0.00075 0.00000 -0.08366 -0.08467 0.95233 D25 -0.94884 -0.00190 0.00000 -0.11591 -0.11636 -1.06520 D26 -3.09512 -0.00142 0.00000 -0.11190 -0.11229 3.07578 D27 -0.81439 0.00036 0.00000 -0.12340 -0.12439 -0.93877 D28 -2.80022 -0.00079 0.00000 -0.15565 -0.15608 -2.95630 D29 1.33668 -0.00030 0.00000 -0.15164 -0.15201 1.18467 D30 0.90373 0.00062 0.00000 0.08399 0.08308 0.98682 D31 2.85877 0.00029 0.00000 0.07707 0.07650 2.93527 D32 -1.35312 0.00059 0.00000 0.08183 0.08153 -1.27158 D33 3.01357 0.00081 0.00000 0.08616 0.08532 3.09889 D34 -1.31458 0.00048 0.00000 0.07924 0.07873 -1.23585 D35 0.75672 0.00078 0.00000 0.08400 0.08377 0.84048 D36 -1.23546 0.00067 0.00000 0.10755 0.10625 -1.12921 D37 0.71957 0.00034 0.00000 0.10063 0.09966 0.81924 D38 2.79087 0.00064 0.00000 0.10539 0.10470 2.89557 D39 0.65662 0.00064 0.00000 0.05269 0.05175 0.70837 D40 2.67986 0.00045 0.00000 0.06864 0.06840 2.74826 D41 -1.52577 0.00009 0.00000 0.07498 0.07569 -1.45008 D42 0.01711 -0.00093 0.00000 -0.00210 -0.00254 0.01457 D43 -2.16696 -0.00016 0.00000 0.01981 0.01960 -2.14737 D44 2.08301 0.00003 0.00000 0.01795 0.01736 2.10037 D45 2.13423 -0.00003 0.00000 0.00406 0.00356 2.13779 D46 -0.04985 0.00074 0.00000 0.02597 0.02570 -0.02415 D47 -2.08306 0.00092 0.00000 0.02410 0.02347 -2.05959 D48 -2.11801 0.00009 0.00000 0.01175 0.01176 -2.10625 D49 1.98110 0.00086 0.00000 0.03366 0.03389 2.01499 D50 -0.05211 0.00105 0.00000 0.03179 0.03166 -0.02045 D51 -0.12211 0.00153 0.00000 0.02588 0.02747 -0.09464 D52 1.78475 0.00095 0.00000 0.02660 0.02781 1.81257 D53 -2.45859 0.00099 0.00000 0.01962 0.02075 -2.43785 D54 0.07397 -0.00159 0.00000 -0.05342 -0.05355 0.02042 D55 -3.07894 -0.00084 0.00000 -0.04921 -0.04902 -3.12795 D56 -2.98994 -0.00007 0.00000 0.11860 0.11842 -2.87152 D57 0.14034 0.00068 0.00000 0.12280 0.12296 0.26329 D58 1.82533 0.00007 0.00000 0.03886 0.03732 1.86265 D59 -0.10727 0.00183 0.00000 0.05834 0.05848 -0.04878 D60 -2.55356 -0.00083 0.00000 0.04646 0.04563 -2.50792 D61 -1.40038 -0.00158 0.00000 -0.14686 -0.14716 -1.54754 D62 2.95021 0.00019 0.00000 -0.12738 -0.12599 2.82422 D63 0.50392 -0.00248 0.00000 -0.13926 -0.13885 0.36507 D64 -0.00315 0.00041 0.00000 0.02198 0.02271 0.01956 D65 -3.13606 -0.00016 0.00000 0.01883 0.01928 -3.11678 D66 -0.33361 -0.00001 0.00000 -0.05195 -0.05151 -0.38513 D67 1.68071 -0.00127 0.00000 -0.07904 -0.07896 1.60175 D68 -2.08916 0.00103 0.00000 -0.06892 -0.06853 -2.15768 D69 -1.90640 -0.00035 0.00000 -0.01837 -0.01808 -1.92448 D70 0.10792 -0.00161 0.00000 -0.04547 -0.04553 0.06240 D71 2.62124 0.00069 0.00000 -0.03534 -0.03509 2.58615 D72 1.33399 -0.00061 0.00000 -0.06551 -0.06559 1.26840 D73 -2.93487 -0.00187 0.00000 -0.09260 -0.09303 -3.02790 D74 -0.42155 0.00043 0.00000 -0.08247 -0.08260 -0.50415 D75 -1.65422 -0.00030 0.00000 0.02581 0.02723 -1.62700 D76 -0.06320 0.00062 0.00000 0.01313 0.01301 -0.05019 D77 2.99836 0.00087 0.00000 0.05201 0.05190 3.05026 Item Value Threshold Converged? Maximum Force 0.018628 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.450075 0.001800 NO RMS Displacement 0.108533 0.001200 NO Predicted change in Energy=-6.022582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378272 -0.334048 -0.680414 2 6 0 2.145148 1.043075 -0.780680 3 6 0 1.586527 -1.058276 0.184901 4 6 0 1.068491 1.564441 -0.057184 5 1 0 0.809922 2.629911 -0.202283 6 1 0 2.645562 1.636719 -1.558947 7 1 0 3.034720 -0.837174 -1.406303 8 1 0 1.513904 -2.154758 0.108439 9 6 0 0.781640 1.035993 1.313198 10 1 0 -0.297849 1.230332 1.567896 11 1 0 1.392404 1.619150 2.053627 12 6 0 1.067278 -0.452837 1.438393 13 1 0 0.142006 -0.995661 1.778348 14 1 0 1.845645 -0.622402 2.235188 15 6 0 -0.146929 -0.770901 -1.004199 16 6 0 -1.123631 -1.369632 -0.077809 17 6 0 -1.592847 0.855335 -0.193118 18 6 0 -0.388475 0.615760 -1.060655 19 8 0 -1.977654 -0.351685 0.409443 20 8 0 -2.291213 1.828035 0.040746 21 8 0 -1.354701 -2.494377 0.339618 22 1 0 0.446426 -1.373889 -1.686421 23 1 0 -0.288445 1.238476 -1.959699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400309 0.000000 3 C 1.378455 2.379092 0.000000 4 C 2.389184 1.398020 2.684327 0.000000 5 H 3.387238 2.153003 3.788898 1.105956 0.000000 6 H 2.174210 1.099331 3.380172 2.178915 2.489285 7 H 1.100443 2.172113 2.162887 3.384366 4.291860 8 H 2.164348 3.378629 1.101541 3.749435 4.846152 9 C 2.898402 2.498706 2.511347 1.496491 2.199558 10 H 3.829335 3.393982 3.271280 2.149279 2.513864 11 H 3.501700 2.988609 3.270846 2.136220 2.539696 12 C 2.494426 2.885107 1.485738 2.511208 3.501627 13 H 3.388824 3.836359 2.151659 3.283546 4.184947 14 H 2.977847 3.458175 2.112062 3.262088 4.194225 15 C 2.583083 2.931568 2.121653 2.797840 3.622728 16 C 3.701201 4.123118 2.740605 3.662596 4.444149 17 C 4.173952 3.788546 3.730043 2.757540 2.987055 18 C 2.949848 2.584614 2.873054 2.007412 2.495949 19 O 4.490232 4.512122 3.640477 3.628812 4.127311 20 O 5.196034 4.579542 4.836160 3.371452 3.212337 21 O 4.431995 5.100743 3.276759 4.743766 5.589059 22 H 2.413575 3.089941 2.213885 3.416893 4.285465 23 H 3.349743 2.711207 3.659221 2.359469 2.496199 6 7 8 9 10 6 H 0.000000 7 H 2.508962 0.000000 8 H 4.293731 2.518601 0.000000 9 C 3.476248 3.997600 3.488344 0.000000 10 H 4.313464 4.922038 4.107468 1.126027 0.000000 11 H 3.823795 4.549928 4.247458 1.123093 1.801130 12 C 3.980110 3.480063 2.205626 1.521144 2.171037 13 H 4.933028 4.305219 2.452388 2.180164 2.278773 14 H 4.487645 3.836728 2.642201 2.175419 2.910750 15 C 3.728591 3.207643 2.431335 3.081792 3.262420 16 C 5.043683 4.397760 2.758207 3.369272 3.185918 17 C 4.521080 5.074522 4.336300 2.817768 2.217840 18 C 3.239759 3.734803 3.558313 2.679729 2.700962 19 O 5.403928 5.353179 3.941148 3.218094 2.581963 20 O 5.193012 6.128854 5.508733 3.418902 2.581266 21 O 6.055792 5.006154 2.897876 4.239732 4.061904 22 H 3.730444 2.658156 2.229526 3.862333 4.233969 23 H 2.987908 3.957018 4.363449 3.449338 3.527617 11 12 13 14 15 11 H 0.000000 12 C 2.185715 0.000000 13 H 2.911445 1.125325 0.000000 14 H 2.294112 1.126715 1.802889 0.000000 15 C 4.175187 2.746220 2.806522 3.806052 0.000000 16 C 4.450423 2.817706 2.277501 3.837305 1.473303 17 C 3.813528 3.383698 3.212877 4.461345 2.322321 18 C 3.725195 3.083239 3.307269 4.169762 1.408673 19 O 4.236132 3.215677 2.604143 4.245497 2.350676 20 O 4.202898 4.293630 4.112551 5.285244 3.527653 21 O 5.235028 3.352787 2.560513 4.164095 2.496984 22 H 4.882736 3.316362 3.498621 4.231024 1.086781 23 H 4.367717 4.030578 4.376031 5.061055 2.229485 16 17 18 19 20 16 C 0.000000 17 C 2.276826 0.000000 18 C 2.334142 1.503505 0.000000 19 O 1.415269 1.402873 2.371208 0.000000 20 O 3.406226 1.220063 2.510599 2.232809 0.000000 21 O 1.221758 3.400161 3.545040 2.232505 4.432790 22 H 2.247828 3.370168 2.246630 3.363586 4.553031 23 H 3.322841 2.229141 1.098208 3.315852 2.891443 21 22 23 21 O 0.000000 22 H 2.933324 0.000000 23 H 4.511979 2.727483 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 -2.335930 0.642029 -0.590654 2 6 0 -2.311714 -0.758070 -0.588450 3 6 0 -1.390742 1.302048 0.165078 4 6 0 -1.275002 -1.379300 0.114231 5 1 0 -1.183666 -2.479260 0.044347 6 1 0 -2.944510 -1.326427 -1.284918 7 1 0 -2.960633 1.182267 -1.317883 8 1 0 -1.165745 2.366589 -0.006736 9 6 0 -0.822134 -0.799265 1.417288 10 1 0 0.232731 -1.133342 1.626066 11 1 0 -1.458939 -1.227856 2.237122 12 6 0 -0.880343 0.720678 1.433510 13 1 0 0.134661 1.142811 1.674192 14 1 0 -1.569941 1.063491 2.255959 15 6 0 0.197930 0.671103 -1.091681 16 6 0 1.311714 1.184273 -0.275125 17 6 0 1.445394 -1.088184 -0.230334 18 6 0 0.232063 -0.736402 -1.045569 19 8 0 2.040778 0.089156 0.246574 20 8 0 2.010090 -2.134256 0.044263 21 8 0 1.730837 2.289715 0.033138 22 1 0 -0.347082 1.303614 -1.787371 23 1 0 -0.017920 -1.402268 -1.882343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2444305 0.9128334 0.6895500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.3608550201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.005685 -0.015427 0.040878 Ang= 5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.440259688940E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019375034 0.030912587 -0.017603902 2 6 0.013779263 -0.022716823 -0.010491682 3 6 -0.027913990 -0.014824399 0.011044511 4 6 -0.018902016 0.004346867 0.005135410 5 1 -0.002855000 -0.000807208 -0.000783635 6 1 0.001301914 0.000640686 0.001694588 7 1 0.002331339 0.000337140 0.002030666 8 1 0.007006128 -0.003666065 0.004978663 9 6 0.000212008 0.000448352 0.000845743 10 1 0.002632920 0.001522419 0.004138357 11 1 0.001230420 -0.001339550 0.000215865 12 6 0.007099411 0.001184973 0.008685053 13 1 0.001828724 0.000550573 0.002271568 14 1 -0.000694416 0.000844705 0.000840076 15 6 0.019690726 -0.016689494 0.008977888 16 6 -0.011767790 -0.003175951 -0.001291509 17 6 -0.002749854 0.000336794 -0.007819578 18 6 -0.001188138 0.028050976 0.002481904 19 8 -0.000220732 -0.002462895 0.000200974 20 8 0.000265520 0.001243075 0.001565280 21 8 0.000795189 0.000325755 -0.000483713 22 1 -0.011431718 -0.003185391 -0.015288849 23 1 0.000175058 -0.001877126 -0.001343679 ------------------------------------------------------------------- Cartesian Forces: Max 0.030912587 RMS 0.009639791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031839866 RMS 0.005665652 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04861 -0.00615 0.00127 0.00266 0.00860 Eigenvalues --- 0.00996 0.01114 0.01513 0.01857 0.02017 Eigenvalues --- 0.02220 0.02483 0.02608 0.02729 0.03036 Eigenvalues --- 0.03242 0.03544 0.03696 0.03786 0.04201 Eigenvalues --- 0.04214 0.04574 0.04896 0.05768 0.06254 Eigenvalues --- 0.07915 0.08696 0.08963 0.09527 0.09888 Eigenvalues --- 0.10692 0.10914 0.11183 0.11432 0.13934 Eigenvalues --- 0.15200 0.16154 0.17440 0.18334 0.24424 Eigenvalues --- 0.29113 0.31165 0.31266 0.32043 0.32411 Eigenvalues --- 0.34623 0.35217 0.35735 0.35849 0.36550 Eigenvalues --- 0.36758 0.37117 0.38817 0.40779 0.41502 Eigenvalues --- 0.45896 0.48499 0.49808 0.66511 0.72341 Eigenvalues --- 0.77048 1.17574 1.18786 Eigenvectors required to have negative eigenvalues: R10 D62 D61 D56 D57 1 0.43281 0.23397 0.22695 -0.20609 -0.19542 D6 D74 D60 D22 D8 1 0.19003 0.18335 -0.18003 0.17509 0.17506 RFO step: Lambda0=7.572188277D-03 Lambda=-2.81882882D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.08526036 RMS(Int)= 0.00241925 Iteration 2 RMS(Cart)= 0.00449429 RMS(Int)= 0.00048208 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00048206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64620 -0.01272 0.00000 0.01130 0.01143 2.65763 R2 2.60490 0.03184 0.00000 0.00024 0.00041 2.60531 R3 2.07953 -0.00010 0.00000 -0.00105 -0.00105 2.07849 R4 2.64187 0.01994 0.00000 -0.01801 -0.01807 2.62381 R5 2.07743 -0.00026 0.00000 0.00046 0.00046 2.07789 R6 2.08161 0.00284 0.00000 0.00022 0.00022 2.08183 R7 2.80764 0.00245 0.00000 -0.00057 -0.00066 2.80698 R8 2.08995 -0.00001 0.00000 -0.00534 -0.00534 2.08461 R9 2.82796 0.00460 0.00000 -0.00600 -0.00623 2.82173 R10 3.79346 0.00343 0.00000 0.22240 0.22224 4.01570 R11 2.12788 -0.00057 0.00000 -0.00318 -0.00337 2.12451 R12 2.12234 0.00012 0.00000 0.00334 0.00334 2.12568 R13 2.87455 0.00023 0.00000 0.00122 0.00110 2.87565 R14 4.19111 0.00756 0.00000 0.12030 0.12049 4.31160 R15 2.12656 -0.00108 0.00000 -0.00344 -0.00344 2.12312 R16 2.12918 -0.00001 0.00000 0.00061 0.00061 2.12979 R17 2.78414 0.00572 0.00000 0.01602 0.01599 2.80013 R18 2.66201 0.02005 0.00000 -0.02070 -0.02055 2.64145 R19 2.05372 0.00512 0.00000 0.00515 0.00515 2.05887 R20 2.67447 0.00043 0.00000 -0.00410 -0.00427 2.67020 R21 2.30879 -0.00062 0.00000 -0.00311 -0.00311 2.30568 R22 2.84121 0.00157 0.00000 -0.01018 -0.00977 2.83144 R23 2.65105 0.00406 0.00000 0.00449 0.00443 2.65548 R24 2.30558 0.00114 0.00000 -0.00113 -0.00113 2.30445 R25 2.07531 0.00005 0.00000 -0.00623 -0.00623 2.06908 A1 2.05558 0.00008 0.00000 0.01299 0.01265 2.06823 A2 2.09637 0.00021 0.00000 -0.00572 -0.00578 2.09060 A3 2.11355 0.00041 0.00000 -0.00141 -0.00155 2.11201 A4 2.04644 0.00363 0.00000 0.01930 0.01858 2.06502 A5 2.10131 -0.00026 0.00000 -0.00770 -0.00788 2.09342 A6 2.11245 -0.00217 0.00000 -0.00269 -0.00270 2.10975 A7 2.11446 0.00263 0.00000 0.00340 0.00340 2.11786 A8 2.11327 -0.00450 0.00000 -0.00662 -0.00667 2.10660 A9 2.02768 0.00071 0.00000 0.00069 0.00072 2.02839 A10 2.06172 0.00275 0.00000 0.03480 0.03253 2.09425 A11 2.08269 -0.00645 0.00000 0.00265 0.00174 2.08444 A12 1.69513 0.00672 0.00000 -0.02117 -0.02071 1.67442 A13 1.99932 0.00101 0.00000 0.00880 0.00817 2.00749 A14 1.79263 -0.01053 0.00000 -0.08445 -0.08392 1.70871 A15 1.72314 0.00828 0.00000 0.02067 0.02050 1.74364 A16 1.90704 -0.00719 0.00000 -0.00331 -0.00382 1.90323 A17 1.89243 0.00166 0.00000 -0.01317 -0.01282 1.87961 A18 1.96600 0.00660 0.00000 0.02376 0.02334 1.98934 A19 1.85731 0.00102 0.00000 0.00807 0.00823 1.86554 A20 1.90744 0.00578 0.00000 0.01429 0.01442 1.92186 A21 1.93032 -0.00827 0.00000 -0.03050 -0.03050 1.89983 A22 1.92942 0.00507 0.00000 0.02337 0.02313 1.95255 A23 1.97690 -0.00012 0.00000 0.00651 0.00602 1.98292 A24 1.92374 0.00064 0.00000 0.00163 0.00175 1.92549 A25 1.86908 0.00117 0.00000 0.00151 0.00164 1.87071 A26 1.92047 0.00164 0.00000 0.00623 0.00637 1.92684 A27 1.91264 -0.00262 0.00000 -0.01338 -0.01330 1.89934 A28 1.85645 -0.00083 0.00000 -0.00350 -0.00355 1.85291 A29 1.88763 -0.00270 0.00000 -0.00819 -0.00823 1.87940 A30 2.13079 0.00184 0.00000 0.00308 0.00241 2.13320 A31 2.23271 -0.00098 0.00000 -0.00612 -0.00648 2.22623 A32 1.90098 0.00010 0.00000 -0.00100 -0.00099 1.89999 A33 2.36646 -0.00091 0.00000 -0.00634 -0.00635 2.36012 A34 2.01572 0.00080 0.00000 0.00733 0.00732 2.02305 A35 1.58817 0.00186 0.00000 0.02263 0.02318 1.61135 A36 1.53538 0.00870 0.00000 0.02789 0.02779 1.56318 A37 1.61804 -0.00615 0.00000 -0.05204 -0.05232 1.56572 A38 1.90759 0.00061 0.00000 -0.00672 -0.00674 1.90085 A39 2.34083 0.00028 0.00000 0.00881 0.00867 2.34950 A40 2.03377 -0.00101 0.00000 -0.00160 -0.00150 2.03227 A41 1.89728 0.01223 0.00000 0.01293 0.01302 1.91031 A42 1.79020 -0.00456 0.00000 -0.03921 -0.03897 1.75123 A43 1.64601 -0.00164 0.00000 -0.05701 -0.05616 1.58985 A44 1.84532 -0.00199 0.00000 0.01643 0.01618 1.86149 A45 2.18384 -0.00412 0.00000 0.00628 0.00475 2.18859 A46 2.04314 0.00191 0.00000 0.03467 0.03232 2.07546 A47 1.88121 0.00384 0.00000 0.00102 0.00099 1.88219 D1 -0.06943 -0.00011 0.00000 0.01672 0.01715 -0.05228 D2 -2.98465 -0.00563 0.00000 -0.02624 -0.02571 -3.01036 D3 2.87350 0.00384 0.00000 0.04919 0.04935 2.92285 D4 -0.04173 -0.00168 0.00000 0.00623 0.00650 -0.03523 D5 2.83510 0.00489 0.00000 0.04544 0.04539 2.88049 D6 -0.56716 -0.00033 0.00000 0.03390 0.03400 -0.53316 D7 -0.10577 0.00092 0.00000 0.01313 0.01326 -0.09252 D8 2.77516 -0.00429 0.00000 0.00159 0.00186 2.77702 D9 -3.03895 -0.00593 0.00000 0.01476 0.01585 -3.02311 D10 0.67468 -0.00127 0.00000 -0.07440 -0.07467 0.60002 D11 -1.14429 -0.01338 0.00000 -0.08654 -0.08660 -1.23090 D12 -0.12526 -0.00009 0.00000 0.05734 0.05845 -0.06681 D13 -2.69481 0.00457 0.00000 -0.03182 -0.03207 -2.72688 D14 1.76940 -0.00755 0.00000 -0.04396 -0.04401 1.72539 D15 0.57097 -0.00072 0.00000 -0.03128 -0.03147 0.53949 D16 2.73111 0.00183 0.00000 -0.01712 -0.01726 2.71385 D17 -1.53963 0.00183 0.00000 -0.01959 -0.01965 -1.55928 D18 -2.81894 -0.00537 0.00000 -0.04182 -0.04185 -2.86079 D19 -0.65880 -0.00281 0.00000 -0.02766 -0.02764 -0.68643 D20 1.35364 -0.00282 0.00000 -0.03012 -0.03003 1.32362 D21 -2.74183 -0.00701 0.00000 0.04181 0.04186 -2.69997 D22 1.52383 -0.00527 0.00000 0.04120 0.04109 1.56492 D23 -0.61838 -0.00032 0.00000 0.07354 0.07369 -0.54470 D24 0.95233 -0.00317 0.00000 -0.05258 -0.05214 0.90019 D25 -1.06520 -0.00143 0.00000 -0.05318 -0.05291 -1.11811 D26 3.07578 0.00352 0.00000 -0.02085 -0.02032 3.05546 D27 -0.93877 0.00414 0.00000 0.03021 0.03045 -0.90833 D28 -2.95630 0.00589 0.00000 0.02961 0.02967 -2.92663 D29 1.18467 0.01084 0.00000 0.06194 0.06227 1.24694 D30 0.98682 -0.00319 0.00000 -0.00955 -0.01049 0.97632 D31 2.93527 -0.00291 0.00000 -0.00406 -0.00546 2.92981 D32 -1.27158 -0.00235 0.00000 0.00707 0.00690 -1.26468 D33 3.09889 -0.00096 0.00000 -0.00349 -0.00278 3.09610 D34 -1.23585 -0.00068 0.00000 0.00200 0.00225 -1.23359 D35 0.84048 -0.00012 0.00000 0.01313 0.01462 0.85510 D36 -1.12921 -0.00018 0.00000 -0.01185 -0.01168 -1.14089 D37 0.81924 0.00010 0.00000 -0.00636 -0.00664 0.81259 D38 2.89557 0.00066 0.00000 0.00477 0.00572 2.90129 D39 0.70837 -0.00624 0.00000 -0.02370 -0.02399 0.68439 D40 2.74826 -0.00739 0.00000 -0.03648 -0.03655 2.71171 D41 -1.45008 -0.01354 0.00000 -0.06044 -0.06039 -1.51047 D42 0.01457 0.00086 0.00000 -0.02245 -0.02246 -0.00789 D43 -2.14737 -0.00114 0.00000 -0.03407 -0.03416 -2.18152 D44 2.10037 0.00044 0.00000 -0.02560 -0.02574 2.07463 D45 2.13779 0.00020 0.00000 -0.00069 -0.00055 2.13724 D46 -0.02415 -0.00180 0.00000 -0.01231 -0.01224 -0.03639 D47 -2.05959 -0.00022 0.00000 -0.00384 -0.00383 -2.06342 D48 -2.10625 0.00008 0.00000 -0.00009 0.00006 -2.10620 D49 2.01499 -0.00192 0.00000 -0.01171 -0.01164 2.00336 D50 -0.02045 -0.00033 0.00000 -0.00323 -0.00322 -0.02367 D51 -0.09464 0.00110 0.00000 0.02992 0.02948 -0.06516 D52 1.81257 0.00170 0.00000 0.02265 0.02309 1.83566 D53 -2.43785 0.00110 0.00000 0.02286 0.02265 -2.41520 D54 0.02042 -0.00082 0.00000 -0.01749 -0.01725 0.00317 D55 -3.12795 -0.00224 0.00000 -0.01947 -0.01957 3.13566 D56 -2.87152 0.00640 0.00000 0.02644 0.02694 -2.84458 D57 0.26329 0.00499 0.00000 0.02447 0.02462 0.28791 D58 1.86265 -0.00169 0.00000 -0.00767 -0.00746 1.85519 D59 -0.04878 -0.00072 0.00000 0.02391 0.02395 -0.02484 D60 -2.50792 0.00416 0.00000 -0.07052 -0.06990 -2.57782 D61 -1.54754 -0.00896 0.00000 -0.05325 -0.05309 -1.60062 D62 2.82422 -0.00799 0.00000 -0.02167 -0.02168 2.80254 D63 0.36507 -0.00311 0.00000 -0.11611 -0.11552 0.24956 D64 0.01956 0.00208 0.00000 0.00216 0.00194 0.02150 D65 -3.11678 0.00318 0.00000 0.00375 0.00381 -3.11297 D66 -0.38513 0.00100 0.00000 0.00980 0.00971 -0.37542 D67 1.60175 0.01189 0.00000 0.01416 0.01380 1.61555 D68 -2.15768 0.00487 0.00000 0.08729 0.08826 -2.06942 D69 -1.92448 -0.00887 0.00000 -0.02763 -0.02757 -1.95206 D70 0.06240 0.00202 0.00000 -0.02326 -0.02348 0.03892 D71 2.58615 -0.00500 0.00000 0.04986 0.05098 2.63713 D72 1.26840 -0.00575 0.00000 -0.03995 -0.04011 1.22829 D73 -3.02790 0.00514 0.00000 -0.03559 -0.03602 -3.06392 D74 -0.50415 -0.00188 0.00000 0.03754 0.03844 -0.46571 D75 -1.62700 -0.00774 0.00000 -0.02073 -0.02093 -1.64793 D76 -0.05019 -0.00275 0.00000 0.01324 0.01332 -0.03687 D77 3.05026 -0.00522 0.00000 0.02351 0.02366 3.07392 Item Value Threshold Converged? Maximum Force 0.031840 0.000450 NO RMS Force 0.005666 0.000300 NO Maximum Displacement 0.337591 0.001800 NO RMS Displacement 0.087263 0.001200 NO Predicted change in Energy=-9.685411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417758 -0.340149 -0.637557 2 6 0 2.133138 1.029954 -0.777732 3 6 0 1.688657 -1.073610 0.274134 4 6 0 1.088193 1.564791 -0.036208 5 1 0 0.768141 2.606694 -0.206200 6 1 0 2.610417 1.610357 -1.580475 7 1 0 3.091883 -0.834049 -1.352661 8 1 0 1.692550 -2.175136 0.257646 9 6 0 0.813554 1.035105 1.332600 10 1 0 -0.267351 1.213572 1.585012 11 1 0 1.423033 1.637775 2.061049 12 6 0 1.155170 -0.437620 1.505916 13 1 0 0.261709 -1.005198 1.882540 14 1 0 1.947493 -0.535970 2.301380 15 6 0 -0.253357 -0.780085 -1.108462 16 6 0 -1.242552 -1.380080 -0.182652 17 6 0 -1.628790 0.864446 -0.212293 18 6 0 -0.465619 0.601458 -1.119418 19 8 0 -2.047921 -0.350986 0.354886 20 8 0 -2.272043 1.855265 0.090351 21 8 0 -1.504195 -2.511866 0.190548 22 1 0 0.290687 -1.374185 -1.842004 23 1 0 -0.304357 1.261100 -1.978313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406356 0.000000 3 C 1.378671 2.393526 0.000000 4 C 2.399616 1.388459 2.723606 0.000000 5 H 3.404584 2.162400 3.823965 1.103129 0.000000 6 H 2.175014 1.099573 3.390117 2.168871 2.505055 7 H 1.099889 2.173532 2.161688 3.391497 4.307303 8 H 2.166678 3.396870 1.101656 3.799822 4.892400 9 C 2.888998 2.488941 2.516512 1.493194 2.199968 10 H 3.816238 3.373221 3.282616 2.142244 2.494288 11 H 3.490578 2.988708 3.258102 2.125072 2.551098 12 C 2.489599 2.885349 1.485388 2.528296 3.514111 13 H 3.382562 3.836813 2.151239 3.312026 4.202984 14 H 2.982758 3.459409 2.113239 3.258206 4.189888 15 C 2.747754 3.013466 2.401905 2.906531 3.650727 16 C 3.832267 4.190186 2.982376 3.758468 4.465177 17 C 4.243401 3.807784 3.872742 2.811314 2.963232 18 C 3.071267 2.655917 3.064106 2.125015 2.525293 19 O 4.574642 4.546545 3.806668 3.695722 4.122244 20 O 5.229143 4.565121 4.929425 3.375142 3.145681 21 O 4.558929 5.168389 3.502838 4.836427 5.614319 22 H 2.654120 3.210480 2.553959 3.540408 4.330267 23 H 3.430967 2.726940 3.807426 2.408982 2.470073 6 7 8 9 10 6 H 0.000000 7 H 2.501765 0.000000 8 H 4.307102 2.519868 0.000000 9 C 3.470682 3.986871 3.497685 0.000000 10 H 4.296428 4.909901 4.133576 1.124241 0.000000 11 H 3.830317 4.533033 4.226487 1.124862 1.806643 12 C 3.979668 3.475554 2.205882 1.521728 2.180885 13 H 4.934575 4.301825 2.460963 2.183988 2.300298 14 H 4.484973 3.840637 2.632244 2.166247 2.911977 15 C 3.760081 3.354575 2.756623 3.223661 3.351069 16 C 5.073657 4.522654 3.072588 3.515206 3.286744 17 C 4.516546 5.144908 4.526720 2.894972 2.281603 18 C 3.269932 3.843294 3.776701 2.799415 2.779917 19 O 5.412264 5.437523 4.162703 3.326441 2.670483 20 O 5.166243 6.171418 5.655980 3.425895 2.581583 21 O 6.087633 5.130351 3.215131 4.388307 4.165717 22 H 3.789068 2.894461 2.648636 4.019474 4.330396 23 H 2.962459 4.039250 4.560139 3.501848 3.563834 11 12 13 14 15 11 H 0.000000 12 C 2.164991 0.000000 13 H 2.892378 1.123505 0.000000 14 H 2.248996 1.127036 1.799297 0.000000 15 C 4.324596 2.989348 3.043363 4.065753 0.000000 16 C 4.609446 3.080352 2.582316 4.130293 1.481764 17 C 3.883265 3.521087 3.384949 4.590154 2.323665 18 C 3.841398 3.255614 3.481681 4.338054 1.397797 19 O 4.348987 3.404728 2.845367 4.448189 2.354989 20 O 4.193393 4.359695 4.220675 5.330210 3.529492 21 O 5.411743 3.620071 2.872508 4.502658 2.500218 22 H 5.058452 3.582325 3.742889 4.540401 1.089506 23 H 4.409331 4.141946 4.512508 5.159075 2.219387 16 17 18 19 20 16 C 0.000000 17 C 2.277708 0.000000 18 C 2.325435 1.498334 0.000000 19 O 1.413011 1.405218 2.363133 0.000000 20 O 3.406147 1.219463 2.509730 2.233328 0.000000 21 O 1.220112 3.402541 3.533756 2.234289 4.435252 22 H 2.259271 3.369246 2.235463 3.367840 4.553123 23 H 3.328730 2.242830 1.094913 3.329062 2.916195 21 22 23 21 O 0.000000 22 H 2.940610 0.000000 23 H 4.514293 2.705066 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 -2.353924 0.688671 -0.638897 2 6 0 -2.281894 -0.713118 -0.726300 3 6 0 -1.510477 1.337361 0.237762 4 6 0 -1.320526 -1.371558 0.028714 5 1 0 -1.164161 -2.455720 -0.101811 6 1 0 -2.851863 -1.244692 -1.501944 7 1 0 -2.954638 1.251394 -1.368445 8 1 0 -1.347730 2.425256 0.177397 9 6 0 -0.951231 -0.837597 1.373383 10 1 0 0.093343 -1.168285 1.625229 11 1 0 -1.635510 -1.312357 2.129479 12 6 0 -1.063628 0.675472 1.490203 13 1 0 -0.089744 1.114849 1.837711 14 1 0 -1.821605 0.923415 2.286573 15 6 0 0.346716 0.699581 -1.145428 16 6 0 1.427207 1.177506 -0.251139 17 6 0 1.468682 -1.099107 -0.193937 18 6 0 0.347161 -0.697564 -1.102762 19 8 0 2.074307 0.059454 0.321419 20 8 0 1.958319 -2.163753 0.143514 21 8 0 1.862008 2.269921 0.074822 22 1 0 -0.110492 1.340811 -1.898294 23 1 0 0.076816 -1.357532 -1.933538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2140471 0.8589565 0.6649604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7369003698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.010852 0.022855 0.006643 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493152648278E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004422081 -0.010479678 0.003206903 2 6 -0.008136943 0.008222605 0.000848864 3 6 0.006140825 0.001212876 -0.001942237 4 6 0.021385817 0.007301672 0.009104986 5 1 -0.001961280 -0.000686192 -0.001127766 6 1 -0.000215491 -0.000250118 -0.000407015 7 1 -0.000237338 0.000058685 -0.000344584 8 1 0.000537141 0.000576674 -0.000091231 9 6 -0.002982630 -0.000878926 -0.002401705 10 1 0.001341265 0.000067223 0.003775450 11 1 -0.000141838 0.000743931 -0.000308886 12 6 -0.001576467 -0.000132431 -0.001782294 13 1 -0.001078707 0.000359300 -0.001077989 14 1 0.000095070 -0.000647088 -0.000249436 15 6 -0.001401413 0.007790940 0.000560236 16 6 0.003219485 -0.000530120 0.002128266 17 6 -0.000052430 -0.000887967 -0.002030740 18 6 -0.014755279 -0.013901004 -0.012976846 19 8 -0.001019835 -0.000768057 0.000224865 20 8 -0.000033057 0.001386937 0.000511916 21 8 -0.000091933 -0.000165381 0.000097440 22 1 0.001062742 -0.000199310 0.002064701 23 1 0.004324378 0.001805429 0.002217104 ------------------------------------------------------------------- Cartesian Forces: Max 0.021385817 RMS 0.004900203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009684957 RMS 0.001755140 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11216 0.00124 0.00252 0.00694 0.00867 Eigenvalues --- 0.01052 0.01251 0.01518 0.01887 0.02018 Eigenvalues --- 0.02320 0.02483 0.02677 0.02753 0.03042 Eigenvalues --- 0.03248 0.03547 0.03700 0.03792 0.04205 Eigenvalues --- 0.04218 0.04637 0.04942 0.05922 0.06299 Eigenvalues --- 0.08405 0.08588 0.09028 0.09538 0.09972 Eigenvalues --- 0.10700 0.11051 0.11228 0.11452 0.15064 Eigenvalues --- 0.16100 0.17167 0.17505 0.20450 0.24509 Eigenvalues --- 0.29162 0.31184 0.31268 0.32057 0.32419 Eigenvalues --- 0.34628 0.35227 0.35738 0.35859 0.36556 Eigenvalues --- 0.36761 0.37126 0.38926 0.40790 0.41533 Eigenvalues --- 0.45959 0.49489 0.50867 0.66675 0.72962 Eigenvalues --- 0.78932 1.17574 1.18785 Eigenvectors required to have negative eigenvalues: R10 D60 D71 D23 D22 1 -0.58106 0.22399 -0.19345 -0.18605 -0.17949 D21 D10 D68 D74 D6 1 -0.17728 0.17375 -0.17022 -0.16691 -0.15977 RFO step: Lambda0=2.172765067D-03 Lambda=-2.61104245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04450043 RMS(Int)= 0.00105167 Iteration 2 RMS(Cart)= 0.00126673 RMS(Int)= 0.00048595 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00048595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65763 0.00733 0.00000 -0.00674 -0.00667 2.65096 R2 2.60531 -0.00639 0.00000 0.01611 0.01633 2.62164 R3 2.07849 0.00005 0.00000 -0.00069 -0.00069 2.07779 R4 2.62381 -0.00621 0.00000 0.00852 0.00836 2.63217 R5 2.07789 0.00007 0.00000 -0.00038 -0.00038 2.07751 R6 2.08183 -0.00057 0.00000 0.00028 0.00028 2.08211 R7 2.80698 -0.00003 0.00000 0.00403 0.00425 2.81123 R8 2.08461 0.00009 0.00000 -0.00026 -0.00026 2.08435 R9 2.82173 -0.00106 0.00000 -0.00227 -0.00259 2.81913 R10 4.01570 0.00968 0.00000 0.00056 0.00063 4.01632 R11 2.12451 0.00079 0.00000 -0.00034 0.00022 2.12472 R12 2.12568 0.00012 0.00000 0.00154 0.00154 2.12722 R13 2.87565 0.00110 0.00000 0.00218 0.00211 2.87776 R14 4.31160 0.00303 0.00000 0.16344 0.16348 4.47509 R15 2.12312 0.00031 0.00000 0.00057 0.00057 2.12368 R16 2.12979 -0.00005 0.00000 -0.00078 -0.00078 2.12901 R17 2.80013 -0.00019 0.00000 0.00244 0.00256 2.80269 R18 2.64145 -0.00627 0.00000 0.01307 0.01357 2.65502 R19 2.05887 -0.00075 0.00000 0.00211 0.00211 2.06097 R20 2.67020 0.00006 0.00000 -0.00156 -0.00197 2.66823 R21 2.30568 0.00020 0.00000 0.00044 0.00044 2.30612 R22 2.83144 -0.00019 0.00000 -0.00677 -0.00714 2.82431 R23 2.65548 0.00091 0.00000 0.00216 0.00177 2.65725 R24 2.30445 0.00127 0.00000 0.00106 0.00106 2.30551 R25 2.06908 -0.00001 0.00000 -0.00057 -0.00057 2.06851 A1 2.06823 -0.00001 0.00000 -0.00252 -0.00272 2.06551 A2 2.09060 -0.00001 0.00000 0.00577 0.00587 2.09646 A3 2.11201 0.00002 0.00000 -0.00232 -0.00225 2.10976 A4 2.06502 -0.00018 0.00000 -0.00301 -0.00359 2.06143 A5 2.09342 -0.00026 0.00000 0.00558 0.00584 2.09927 A6 2.10975 0.00036 0.00000 -0.00100 -0.00071 2.10904 A7 2.11786 -0.00028 0.00000 -0.00571 -0.00633 2.11152 A8 2.10660 0.00009 0.00000 -0.00659 -0.00684 2.09976 A9 2.02839 0.00049 0.00000 -0.00157 -0.00227 2.02612 A10 2.09425 -0.00027 0.00000 0.00444 0.00455 2.09880 A11 2.08444 0.00166 0.00000 -0.00818 -0.00802 2.07642 A12 1.67442 -0.00190 0.00000 -0.02092 -0.02094 1.65348 A13 2.00749 0.00005 0.00000 0.00391 0.00369 2.01118 A14 1.70871 0.00114 0.00000 0.00259 0.00319 1.71190 A15 1.74364 -0.00231 0.00000 0.01889 0.01812 1.76175 A16 1.90323 0.00213 0.00000 0.01099 0.01071 1.91394 A17 1.87961 -0.00109 0.00000 -0.00551 -0.00503 1.87458 A18 1.98934 -0.00098 0.00000 -0.00406 -0.00503 1.98431 A19 1.86554 -0.00023 0.00000 -0.00292 -0.00334 1.86220 A20 1.92186 -0.00138 0.00000 0.00332 0.00440 1.92627 A21 1.89983 0.00160 0.00000 -0.00208 -0.00204 1.89778 A22 1.95255 -0.00069 0.00000 -0.08229 -0.08161 1.87095 A23 1.98292 0.00107 0.00000 -0.00046 -0.00074 1.98218 A24 1.92549 -0.00049 0.00000 -0.00213 -0.00218 1.92331 A25 1.87071 -0.00061 0.00000 0.00095 0.00118 1.87189 A26 1.92684 -0.00051 0.00000 0.00055 0.00075 1.92759 A27 1.89934 -0.00001 0.00000 -0.00162 -0.00167 1.89767 A28 1.85291 0.00053 0.00000 0.00296 0.00293 1.85583 A29 1.87940 0.00147 0.00000 -0.00372 -0.00440 1.87501 A30 2.13320 -0.00110 0.00000 -0.01280 -0.01557 2.11763 A31 2.22623 0.00008 0.00000 -0.01613 -0.01880 2.20743 A32 1.89999 -0.00054 0.00000 0.00140 0.00182 1.90181 A33 2.36012 0.00034 0.00000 -0.00113 -0.00133 2.35878 A34 2.02305 0.00020 0.00000 -0.00027 -0.00047 2.02257 A35 1.61135 0.00036 0.00000 0.01789 0.01701 1.62836 A36 1.56318 -0.00197 0.00000 -0.01869 -0.01829 1.54489 A37 1.56572 0.00044 0.00000 -0.02092 -0.02056 1.54516 A38 1.90085 -0.00019 0.00000 0.00245 0.00250 1.90335 A39 2.34950 -0.00022 0.00000 0.00014 0.00024 2.34975 A40 2.03227 0.00044 0.00000 -0.00185 -0.00224 2.03002 A41 1.91031 -0.00321 0.00000 -0.00192 -0.00210 1.90820 A42 1.75123 -0.00008 0.00000 -0.02896 -0.02955 1.72169 A43 1.58985 -0.00023 0.00000 0.02793 0.02846 1.61831 A44 1.86149 0.00051 0.00000 -0.00002 0.00016 1.86166 A45 2.18859 0.00116 0.00000 -0.01181 -0.01230 2.17629 A46 2.07546 0.00041 0.00000 0.01163 0.01207 2.08753 A47 1.88219 -0.00120 0.00000 0.00054 0.00044 1.88263 D1 -0.05228 0.00040 0.00000 0.02976 0.03001 -0.02227 D2 -3.01036 0.00079 0.00000 0.02035 0.02048 -2.98988 D3 2.92285 0.00037 0.00000 0.03575 0.03588 2.95873 D4 -0.03523 0.00076 0.00000 0.02633 0.02636 -0.00887 D5 2.88049 0.00019 0.00000 0.02881 0.02860 2.90909 D6 -0.53316 0.00156 0.00000 -0.03236 -0.03224 -0.56540 D7 -0.09252 0.00022 0.00000 0.02195 0.02187 -0.07064 D8 2.77702 0.00159 0.00000 -0.03922 -0.03897 2.73805 D9 -3.02311 0.00176 0.00000 0.02075 0.02052 -3.00259 D10 0.60002 -0.00159 0.00000 0.01932 0.01902 0.61904 D11 -1.23090 0.00187 0.00000 0.01199 0.01242 -1.21848 D12 -0.06681 0.00130 0.00000 0.03097 0.03081 -0.03600 D13 -2.72688 -0.00205 0.00000 0.02954 0.02932 -2.69756 D14 1.72539 0.00140 0.00000 0.02221 0.02272 1.74811 D15 0.53949 -0.00114 0.00000 -0.01329 -0.01354 0.52595 D16 2.71385 -0.00140 0.00000 -0.01457 -0.01481 2.69904 D17 -1.55928 -0.00137 0.00000 -0.01163 -0.01181 -1.57109 D18 -2.86079 0.00004 0.00000 -0.07202 -0.07209 -2.93288 D19 -0.68643 -0.00022 0.00000 -0.07330 -0.07335 -0.75978 D20 1.32362 -0.00018 0.00000 -0.07036 -0.07036 1.25326 D21 -2.69997 0.00263 0.00000 -0.07281 -0.07333 -2.77330 D22 1.56492 0.00238 0.00000 -0.07212 -0.07223 1.49269 D23 -0.54470 0.00175 0.00000 -0.06298 -0.06297 -0.60766 D24 0.90019 -0.00045 0.00000 -0.07453 -0.07519 0.82500 D25 -1.11811 -0.00070 0.00000 -0.07384 -0.07409 -1.19220 D26 3.05546 -0.00132 0.00000 -0.06470 -0.06483 2.99064 D27 -0.90833 -0.00055 0.00000 -0.08850 -0.08957 -0.99790 D28 -2.92663 -0.00080 0.00000 -0.08781 -0.08847 -3.01510 D29 1.24694 -0.00143 0.00000 -0.07868 -0.07921 1.16773 D30 0.97632 0.00096 0.00000 0.05425 0.05360 1.02992 D31 2.92981 0.00041 0.00000 0.04042 0.03998 2.96978 D32 -1.26468 0.00077 0.00000 0.05485 0.05437 -1.21031 D33 3.09610 0.00048 0.00000 0.05462 0.05426 -3.13282 D34 -1.23359 -0.00007 0.00000 0.04080 0.04064 -1.19296 D35 0.85510 0.00029 0.00000 0.05523 0.05503 0.91013 D36 -1.14089 0.00027 0.00000 0.06405 0.06363 -1.07726 D37 0.81259 -0.00028 0.00000 0.05022 0.05001 0.86260 D38 2.90129 0.00008 0.00000 0.06466 0.06440 2.96569 D39 0.68439 0.00187 0.00000 0.03218 0.03101 0.71539 D40 2.71171 0.00154 0.00000 0.02973 0.02874 2.74045 D41 -1.51047 0.00258 0.00000 0.02735 0.02674 -1.48373 D42 -0.00789 -0.00064 0.00000 0.05534 0.05526 0.04736 D43 -2.18152 -0.00039 0.00000 0.05806 0.05811 -2.12342 D44 2.07463 -0.00074 0.00000 0.05512 0.05512 2.12975 D45 2.13724 0.00038 0.00000 0.06937 0.06907 2.20631 D46 -0.03639 0.00063 0.00000 0.07209 0.07192 0.03553 D47 -2.06342 0.00028 0.00000 0.06915 0.06893 -1.99448 D48 -2.10620 0.00025 0.00000 0.06651 0.06634 -2.03985 D49 2.00336 0.00050 0.00000 0.06924 0.06919 2.07255 D50 -0.02367 0.00016 0.00000 0.06630 0.06621 0.04253 D51 -0.06516 0.00024 0.00000 -0.00008 0.00036 -0.06480 D52 1.83566 -0.00002 0.00000 0.00172 0.00200 1.83766 D53 -2.41520 0.00043 0.00000 0.00028 0.00076 -2.41443 D54 0.00317 0.00011 0.00000 -0.00219 -0.00226 0.00091 D55 3.13566 0.00034 0.00000 -0.00066 -0.00054 3.13512 D56 -2.84458 -0.00140 0.00000 0.10535 0.10505 -2.73952 D57 0.28791 -0.00117 0.00000 0.10688 0.10678 0.39469 D58 1.85519 -0.00059 0.00000 -0.02364 -0.02421 1.83098 D59 -0.02484 0.00062 0.00000 0.01029 0.01027 -0.01457 D60 -2.57782 -0.00295 0.00000 0.00580 0.00537 -2.57245 D61 -1.60062 0.00078 0.00000 -0.13773 -0.13772 -1.73834 D62 2.80254 0.00200 0.00000 -0.10379 -0.10324 2.69930 D63 0.24956 -0.00157 0.00000 -0.10829 -0.10814 0.14142 D64 0.02150 -0.00087 0.00000 -0.00756 -0.00739 0.01411 D65 -3.11297 -0.00105 0.00000 -0.00875 -0.00873 -3.12170 D66 -0.37542 0.00023 0.00000 -0.01483 -0.01447 -0.38989 D67 1.61555 -0.00315 0.00000 -0.02879 -0.02853 1.58703 D68 -2.06942 0.00044 0.00000 -0.03367 -0.03339 -2.10281 D69 -1.95206 0.00220 0.00000 -0.00129 -0.00107 -1.95313 D70 0.03892 -0.00118 0.00000 -0.01525 -0.01514 0.02378 D71 2.63713 0.00241 0.00000 -0.02013 -0.02000 2.61713 D72 1.22829 0.00118 0.00000 -0.02656 -0.02657 1.20172 D73 -3.06392 -0.00220 0.00000 -0.04052 -0.04063 -3.10455 D74 -0.46571 0.00139 0.00000 -0.04540 -0.04550 -0.51121 D75 -1.64793 0.00158 0.00000 0.00130 0.00198 -1.64595 D76 -0.03687 0.00128 0.00000 0.01381 0.01368 -0.02319 D77 3.07392 0.00208 0.00000 0.03393 0.03396 3.10787 Item Value Threshold Converged? Maximum Force 0.009685 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.170186 0.001800 NO RMS Displacement 0.044527 0.001200 NO Predicted change in Energy=-5.094600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.416585 -0.304405 -0.647878 2 6 0 2.122660 1.061723 -0.771270 3 6 0 1.660053 -1.064006 0.232637 4 6 0 1.067557 1.576367 -0.021588 5 1 0 0.720989 2.610394 -0.186717 6 1 0 2.601175 1.662863 -1.557575 7 1 0 3.121534 -0.782108 -1.343431 8 1 0 1.699058 -2.164889 0.210052 9 6 0 0.820518 1.033582 1.345850 10 1 0 -0.239733 1.248397 1.652271 11 1 0 1.483883 1.599575 2.057710 12 6 0 1.119055 -0.453954 1.476912 13 1 0 0.202772 -1.009894 1.814984 14 1 0 1.892529 -0.598000 2.283304 15 6 0 -0.224619 -0.812320 -1.066832 16 6 0 -1.228725 -1.375949 -0.132090 17 6 0 -1.607198 0.867627 -0.243256 18 6 0 -0.442149 0.574174 -1.132216 19 8 0 -2.040692 -0.328658 0.355294 20 8 0 -2.233100 1.874373 0.045119 21 8 0 -1.495371 -2.493009 0.280606 22 1 0 0.250393 -1.430762 -1.829292 23 1 0 -0.270977 1.190463 -2.020506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402826 0.000000 3 C 1.387314 2.395946 0.000000 4 C 2.397795 1.392884 2.717950 0.000000 5 H 3.403494 2.169048 3.815615 1.102991 0.000000 6 H 2.175262 1.099373 3.395053 2.172261 2.512402 7 H 1.099522 2.173667 2.167806 3.395364 4.313894 8 H 2.170781 3.399037 1.101805 3.801243 4.890539 9 C 2.883156 2.485672 2.518717 1.491821 2.201137 10 H 3.841602 3.389588 3.312364 2.149041 2.481915 11 H 3.437336 2.949653 3.233665 2.120695 2.577055 12 C 2.494129 2.891163 1.487637 2.523957 3.509465 13 H 3.385908 3.829658 2.151841 3.287795 4.169154 14 H 2.992100 3.483973 2.115761 3.274291 4.215129 15 C 2.722033 3.018131 2.303032 2.909997 3.658381 16 C 3.834387 4.193158 2.928373 3.741830 4.437939 17 C 4.210487 3.772044 3.825259 2.775926 2.908761 18 C 3.029661 2.635571 2.994280 2.125347 2.528448 19 O 4.568835 4.531645 3.775088 3.665020 4.069237 20 O 5.181398 4.505501 4.881176 3.314754 3.053214 21 O 4.577714 5.180030 3.464253 4.818687 5.583490 22 H 2.712344 3.292002 2.524520 3.602552 4.387535 23 H 3.367748 2.703084 3.726682 2.436446 2.522495 6 7 8 9 10 6 H 0.000000 7 H 2.508887 0.000000 8 H 4.311612 2.519688 0.000000 9 C 3.463611 3.977893 3.506006 0.000000 10 H 4.306466 4.939160 4.182036 1.124355 0.000000 11 H 3.784525 4.463415 4.198967 1.125676 1.805148 12 C 3.985687 3.474470 2.206498 1.522847 2.185190 13 H 4.926471 4.306582 2.479656 2.185747 2.306981 14 H 4.512874 3.833740 2.605945 2.165661 2.890317 15 C 3.788465 3.357702 2.675894 3.212584 3.411789 16 C 5.092594 4.554640 3.051458 3.491353 3.324040 17 C 4.479981 5.127661 4.509208 2.906304 2.368114 18 C 3.260060 3.818894 3.726783 2.818899 2.872093 19 O 5.401125 5.453426 4.168760 3.320154 2.722628 20 O 5.097409 6.136536 5.639566 3.423947 2.635962 21 O 6.118159 5.184640 3.212011 4.351428 4.178062 22 H 3.894935 2.983331 2.607008 4.059502 4.420339 23 H 2.947325 3.982285 4.484954 3.542361 3.673367 11 12 13 14 15 11 H 0.000000 12 C 2.165042 0.000000 13 H 2.917103 1.123804 0.000000 14 H 2.246602 1.126624 1.801183 0.000000 15 C 4.301044 2.899055 2.920029 3.968837 0.000000 16 C 4.583362 2.991827 2.444234 4.022631 1.483121 17 C 3.922368 3.483964 3.322262 4.558471 2.326375 18 C 3.864799 3.209665 3.407519 4.300058 1.404977 19 O 4.363362 3.355253 2.761866 4.388621 2.356796 20 O 4.235800 4.325284 4.169519 5.304990 3.533942 21 O 5.365006 3.524786 2.727203 4.368034 2.501023 22 H 5.080671 3.555237 3.668808 4.505946 1.090620 23 H 4.458559 4.107095 4.447133 5.138302 2.218734 16 17 18 19 20 16 C 0.000000 17 C 2.277988 0.000000 18 C 2.328505 1.494558 0.000000 19 O 1.411967 1.406157 2.362865 0.000000 20 O 3.406577 1.220021 2.506819 2.233065 0.000000 21 O 1.220345 3.403058 3.537365 2.233241 4.435507 22 H 2.251952 3.353915 2.232778 3.352032 4.539281 23 H 3.327141 2.246848 1.094610 3.329271 2.929926 21 22 23 21 O 0.000000 22 H 2.937300 0.000000 23 H 4.512452 2.679405 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 -2.348428 0.685527 -0.641189 2 6 0 -2.293129 -0.715711 -0.678550 3 6 0 -1.452327 1.358502 0.176582 4 6 0 -1.321790 -1.354877 0.088323 5 1 0 -1.159476 -2.441117 -0.013287 6 1 0 -2.886122 -1.274378 -1.416703 7 1 0 -2.979663 1.232044 -1.356597 8 1 0 -1.305028 2.446324 0.082136 9 6 0 -0.952097 -0.777835 1.413420 10 1 0 0.063888 -1.150716 1.718229 11 1 0 -1.683530 -1.176860 2.170342 12 6 0 -0.991200 0.744058 1.450506 13 1 0 0.014167 1.155643 1.738204 14 1 0 -1.708582 1.067948 2.256571 15 6 0 0.329233 0.708509 -1.130136 16 6 0 1.437458 1.149946 -0.248877 17 6 0 1.427880 -1.127806 -0.217480 18 6 0 0.307277 -0.696108 -1.107194 19 8 0 2.072501 0.012062 0.294808 20 8 0 1.881450 -2.206524 0.127621 21 8 0 1.899604 2.228747 0.085565 22 1 0 -0.053325 1.350044 -1.924828 23 1 0 0.011962 -1.328443 -1.950469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183309 0.8727933 0.6714739 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8338888052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.007277 -0.004649 0.009706 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494703516267E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003969004 -0.004119629 0.002010226 2 6 -0.003557250 0.001109487 0.000027326 3 6 0.002424457 0.002000843 -0.002318919 4 6 0.010514999 0.003936862 0.004115799 5 1 -0.001206542 -0.000501944 -0.000995572 6 1 -0.000126459 -0.000297308 -0.000345721 7 1 -0.000347283 0.000011552 -0.000387870 8 1 -0.000101816 0.000543319 -0.000386357 9 6 -0.002053513 -0.001264931 -0.000783067 10 1 0.000821567 -0.000631686 0.001546930 11 1 -0.000357129 0.000675630 -0.000141133 12 6 -0.000572771 0.000343244 -0.001373099 13 1 -0.000383783 0.000449035 -0.000175866 14 1 -0.000063029 -0.000646295 -0.000029966 15 6 0.000801826 0.003938258 0.000376288 16 6 0.001923962 -0.000517965 0.000896143 17 6 0.000183369 0.000327125 -0.000558488 18 6 -0.007986156 -0.007171044 -0.006336389 19 8 -0.000560729 -0.000343735 0.000283900 20 8 -0.000294938 0.000827311 0.000070820 21 8 -0.000077226 -0.000399042 0.000142733 22 1 0.002000795 -0.000241544 0.002198532 23 1 0.002986654 0.001972456 0.002163750 ------------------------------------------------------------------- Cartesian Forces: Max 0.010514999 RMS 0.002499079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631202 RMS 0.001305134 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10597 0.00065 0.00323 0.00394 0.00864 Eigenvalues --- 0.01047 0.01187 0.01526 0.01881 0.02013 Eigenvalues --- 0.02311 0.02472 0.02662 0.02736 0.03042 Eigenvalues --- 0.03237 0.03544 0.03697 0.03796 0.04209 Eigenvalues --- 0.04212 0.04629 0.04923 0.05911 0.06296 Eigenvalues --- 0.07890 0.08535 0.09025 0.09535 0.09952 Eigenvalues --- 0.10692 0.11022 0.11137 0.11447 0.15057 Eigenvalues --- 0.16071 0.17128 0.17460 0.20582 0.24495 Eigenvalues --- 0.29092 0.31158 0.31267 0.32049 0.32410 Eigenvalues --- 0.34617 0.35222 0.35736 0.35856 0.36554 Eigenvalues --- 0.36749 0.37117 0.38879 0.40770 0.41501 Eigenvalues --- 0.45927 0.49465 0.50824 0.66589 0.72952 Eigenvalues --- 0.78929 1.17573 1.18784 Eigenvectors required to have negative eigenvalues: R10 D60 D71 D23 D10 1 -0.59671 0.22511 -0.19424 -0.17634 0.17449 D68 D22 D74 D21 D6 1 -0.16938 -0.16633 -0.16279 -0.16224 -0.15875 RFO step: Lambda0=4.668991597D-04 Lambda=-2.33119161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07888427 RMS(Int)= 0.00263338 Iteration 2 RMS(Cart)= 0.00362028 RMS(Int)= 0.00116604 Iteration 3 RMS(Cart)= 0.00000712 RMS(Int)= 0.00116602 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65096 0.00105 0.00000 -0.02639 -0.02627 2.62469 R2 2.62164 -0.00463 0.00000 0.02333 0.02349 2.64513 R3 2.07779 0.00002 0.00000 0.00032 0.00032 2.07811 R4 2.63217 -0.00297 0.00000 0.01738 0.01732 2.64949 R5 2.07751 0.00003 0.00000 -0.00082 -0.00082 2.07670 R6 2.08211 -0.00054 0.00000 0.00021 0.00021 2.08231 R7 2.81123 -0.00016 0.00000 0.00432 0.00467 2.81590 R8 2.08435 0.00006 0.00000 -0.00163 -0.00163 2.08272 R9 2.81913 -0.00072 0.00000 -0.00354 -0.00461 2.81453 R10 4.01632 0.00052 0.00000 -0.00212 -0.00150 4.01482 R11 2.12472 0.00024 0.00000 -0.00338 -0.00278 2.12194 R12 2.12722 0.00004 0.00000 0.00090 0.00090 2.12811 R13 2.87776 -0.00051 0.00000 -0.00160 -0.00170 2.87607 R14 4.47509 0.00150 0.00000 0.19853 0.19836 4.67345 R15 2.12368 0.00004 0.00000 0.00146 0.00146 2.12514 R16 2.12901 0.00002 0.00000 -0.00168 -0.00168 2.12733 R17 2.80269 0.00004 0.00000 0.00623 0.00641 2.80911 R18 2.65502 -0.00243 0.00000 0.02591 0.02712 2.68214 R19 2.06097 -0.00053 0.00000 0.00225 0.00225 2.06322 R20 2.66823 0.00075 0.00000 -0.00511 -0.00618 2.66205 R21 2.30612 0.00043 0.00000 0.00145 0.00145 2.30757 R22 2.82431 -0.00026 0.00000 -0.01143 -0.01136 2.81294 R23 2.65725 0.00079 0.00000 0.00247 0.00160 2.65885 R24 2.30551 0.00085 0.00000 0.00137 0.00137 2.30688 R25 2.06851 -0.00018 0.00000 -0.00218 -0.00218 2.06633 A1 2.06551 0.00026 0.00000 -0.00697 -0.00748 2.05803 A2 2.09646 -0.00021 0.00000 0.01104 0.01123 2.10769 A3 2.10976 -0.00012 0.00000 -0.00575 -0.00556 2.10420 A4 2.06143 -0.00099 0.00000 -0.01344 -0.01411 2.04733 A5 2.09927 0.00000 0.00000 0.01209 0.01240 2.11167 A6 2.10904 0.00082 0.00000 0.00089 0.00126 2.11030 A7 2.11152 -0.00071 0.00000 -0.01457 -0.01653 2.09499 A8 2.09976 0.00096 0.00000 -0.01193 -0.01293 2.08683 A9 2.02612 -0.00003 0.00000 -0.00506 -0.00752 2.01860 A10 2.09880 -0.00016 0.00000 0.00801 0.00829 2.10709 A11 2.07642 0.00195 0.00000 0.00073 0.00079 2.07721 A12 1.65348 -0.00329 0.00000 -0.05129 -0.05157 1.60191 A13 2.01118 -0.00046 0.00000 0.00777 0.00675 2.01793 A14 1.71190 0.00214 0.00000 0.02143 0.02287 1.73477 A15 1.76175 -0.00164 0.00000 -0.00459 -0.00602 1.75573 A16 1.91394 0.00215 0.00000 0.01614 0.01392 1.92786 A17 1.87458 -0.00107 0.00000 -0.00739 -0.00652 1.86806 A18 1.98431 -0.00109 0.00000 -0.01253 -0.01309 1.97122 A19 1.86220 0.00008 0.00000 -0.00299 -0.00345 1.85875 A20 1.92627 -0.00202 0.00000 -0.00395 -0.00128 1.92499 A21 1.89778 0.00206 0.00000 0.01110 0.01082 1.90860 A22 1.87095 -0.00186 0.00000 -0.09413 -0.09472 1.77622 A23 1.98218 -0.00019 0.00000 -0.00876 -0.00897 1.97321 A24 1.92331 -0.00013 0.00000 0.00043 -0.00012 1.92320 A25 1.87189 0.00021 0.00000 0.01022 0.01077 1.88266 A26 1.92759 -0.00053 0.00000 -0.00833 -0.00789 1.91971 A27 1.89767 0.00071 0.00000 0.01401 0.01364 1.91131 A28 1.85583 -0.00002 0.00000 -0.00662 -0.00660 1.84923 A29 1.87501 0.00040 0.00000 -0.01184 -0.01327 1.86173 A30 2.11763 -0.00057 0.00000 -0.03385 -0.04040 2.07723 A31 2.20743 0.00060 0.00000 -0.02391 -0.03086 2.17658 A32 1.90181 -0.00027 0.00000 0.00533 0.00629 1.90810 A33 2.35878 0.00012 0.00000 -0.00513 -0.00563 2.35315 A34 2.02257 0.00016 0.00000 -0.00014 -0.00064 2.02193 A35 1.62836 -0.00038 0.00000 -0.00533 -0.00684 1.62152 A36 1.54489 -0.00197 0.00000 0.01859 0.01885 1.56373 A37 1.54516 0.00125 0.00000 -0.03142 -0.03042 1.51474 A38 1.90335 -0.00035 0.00000 0.00209 0.00194 1.90529 A39 2.34975 -0.00018 0.00000 0.00319 0.00354 2.35329 A40 2.03002 0.00055 0.00000 -0.00498 -0.00554 2.02449 A41 1.90820 -0.00396 0.00000 -0.03780 -0.03778 1.87043 A42 1.72169 0.00109 0.00000 0.01057 0.01028 1.73197 A43 1.61831 -0.00045 0.00000 -0.01881 -0.01859 1.59972 A44 1.86166 0.00073 0.00000 0.00327 0.00336 1.86502 A45 2.17629 0.00126 0.00000 0.01225 0.01043 2.18672 A46 2.08753 -0.00001 0.00000 0.01340 0.01385 2.10137 A47 1.88263 -0.00047 0.00000 0.00182 0.00179 1.88443 D1 -0.02227 0.00010 0.00000 0.03866 0.03918 0.01691 D2 -2.98988 0.00115 0.00000 0.04155 0.04196 -2.94792 D3 2.95873 -0.00041 0.00000 0.02642 0.02647 2.98520 D4 -0.00887 0.00065 0.00000 0.02932 0.02925 0.02037 D5 2.90909 -0.00034 0.00000 0.03786 0.03698 2.94607 D6 -0.56540 0.00043 0.00000 -0.07439 -0.07419 -0.63960 D7 -0.07064 0.00018 0.00000 0.04859 0.04806 -0.02258 D8 2.73805 0.00094 0.00000 -0.06366 -0.06312 2.67494 D9 -3.00259 0.00232 0.00000 0.06915 0.06863 -2.93396 D10 0.61904 -0.00063 0.00000 0.02874 0.02828 0.64732 D11 -1.21848 0.00278 0.00000 0.06453 0.06535 -1.15313 D12 -0.03600 0.00117 0.00000 0.06739 0.06702 0.03102 D13 -2.69756 -0.00179 0.00000 0.02699 0.02667 -2.67089 D14 1.74811 0.00163 0.00000 0.06277 0.06374 1.81185 D15 0.52595 0.00019 0.00000 0.04377 0.04288 0.56883 D16 2.69904 -0.00076 0.00000 0.02655 0.02584 2.72489 D17 -1.57109 -0.00073 0.00000 0.02460 0.02394 -1.54716 D18 -2.93288 0.00078 0.00000 -0.06488 -0.06521 -2.99809 D19 -0.75978 -0.00016 0.00000 -0.08209 -0.08225 -0.84203 D20 1.25326 -0.00014 0.00000 -0.08404 -0.08415 1.16911 D21 -2.77330 0.00311 0.00000 -0.05325 -0.05471 -2.82801 D22 1.49269 0.00249 0.00000 -0.05405 -0.05423 1.43846 D23 -0.60766 0.00132 0.00000 -0.05511 -0.05529 -0.66296 D24 0.82500 0.00026 0.00000 -0.09187 -0.09358 0.73142 D25 -1.19220 -0.00036 0.00000 -0.09268 -0.09310 -1.28530 D26 2.99064 -0.00153 0.00000 -0.09374 -0.09416 2.89647 D27 -0.99790 -0.00118 0.00000 -0.11658 -0.11890 -1.11680 D28 -3.01510 -0.00180 0.00000 -0.11738 -0.11842 -3.13352 D29 1.16773 -0.00296 0.00000 -0.11844 -0.11948 1.04825 D30 1.02992 0.00031 0.00000 0.00618 0.00536 1.03528 D31 2.96978 0.00041 0.00000 0.00308 0.00213 2.97191 D32 -1.21031 0.00046 0.00000 0.01446 0.01387 -1.19644 D33 -3.13282 -0.00018 0.00000 0.00719 0.00643 -3.12639 D34 -1.19296 -0.00008 0.00000 0.00410 0.00320 -1.18975 D35 0.91013 -0.00002 0.00000 0.01548 0.01494 0.92508 D36 -1.07726 -0.00046 0.00000 0.02045 0.01870 -1.05856 D37 0.86260 -0.00037 0.00000 0.01735 0.01547 0.87807 D38 2.96569 -0.00031 0.00000 0.02874 0.02721 2.99290 D39 0.71539 0.00151 0.00000 0.09249 0.09070 0.80609 D40 2.74045 0.00138 0.00000 0.09037 0.08819 2.82864 D41 -1.48373 0.00280 0.00000 0.09977 0.09842 -1.38532 D42 0.04736 -0.00117 0.00000 0.01506 0.01506 0.06243 D43 -2.12342 -0.00043 0.00000 0.02759 0.02787 -2.09555 D44 2.12975 -0.00053 0.00000 0.03208 0.03239 2.16214 D45 2.20631 -0.00071 0.00000 0.02401 0.02274 2.22905 D46 0.03553 0.00003 0.00000 0.03655 0.03555 0.07108 D47 -1.99448 -0.00006 0.00000 0.04104 0.04007 -1.95442 D48 -2.03985 -0.00055 0.00000 0.02467 0.02420 -2.01565 D49 2.07255 0.00019 0.00000 0.03721 0.03700 2.10955 D50 0.04253 0.00009 0.00000 0.04170 0.04153 0.08406 D51 -0.06480 -0.00037 0.00000 -0.07401 -0.07198 -0.13678 D52 1.83766 -0.00082 0.00000 -0.07090 -0.06907 1.76859 D53 -2.41443 -0.00024 0.00000 -0.07535 -0.07446 -2.48889 D54 0.00091 -0.00045 0.00000 -0.02143 -0.02111 -0.02021 D55 3.13512 0.00021 0.00000 -0.01180 -0.01100 3.12412 D56 -2.73952 -0.00160 0.00000 0.14201 0.14048 -2.59904 D57 0.39469 -0.00094 0.00000 0.15164 0.15060 0.54529 D58 1.83098 0.00101 0.00000 0.02867 0.02801 1.85899 D59 -0.01457 0.00107 0.00000 0.03068 0.03029 0.01573 D60 -2.57245 -0.00218 0.00000 -0.02123 -0.02234 -2.59479 D61 -1.73834 0.00189 0.00000 -0.14833 -0.14777 -1.88612 D62 2.69930 0.00194 0.00000 -0.14631 -0.14550 2.55380 D63 0.14142 -0.00130 0.00000 -0.19822 -0.19813 -0.05671 D64 0.01411 -0.00042 0.00000 0.00197 0.00209 0.01620 D65 -3.12170 -0.00094 0.00000 -0.00555 -0.00585 -3.12755 D66 -0.38989 0.00005 0.00000 0.02337 0.02348 -0.36641 D67 1.58703 -0.00360 0.00000 -0.01252 -0.01251 1.57452 D68 -2.10281 -0.00007 0.00000 0.03600 0.03589 -2.06692 D69 -1.95313 0.00229 0.00000 0.00540 0.00577 -1.94736 D70 0.02378 -0.00137 0.00000 -0.03049 -0.03022 -0.00644 D71 2.61713 0.00217 0.00000 0.01803 0.01818 2.63531 D72 1.20172 0.00142 0.00000 -0.02586 -0.02597 1.17576 D73 -3.10455 -0.00223 0.00000 -0.06176 -0.06195 3.11668 D74 -0.51121 0.00131 0.00000 -0.01323 -0.01355 -0.52476 D75 -1.64595 0.00218 0.00000 0.01634 0.01766 -1.62829 D76 -0.02319 0.00110 0.00000 0.01708 0.01695 -0.00624 D77 3.10787 0.00178 0.00000 0.04196 0.04206 -3.13326 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.334838 0.001800 NO RMS Displacement 0.080747 0.001200 NO Predicted change in Energy=-1.380223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338337 -0.287632 -0.683683 2 6 0 2.115217 1.080191 -0.775299 3 6 0 1.501371 -1.033465 0.154471 4 6 0 1.076172 1.615602 -0.001045 5 1 0 0.720826 2.645089 -0.170074 6 1 0 2.614790 1.684673 -1.545170 7 1 0 3.035522 -0.790959 -1.369183 8 1 0 1.521869 -2.134524 0.116223 9 6 0 0.834129 1.066446 1.362079 10 1 0 -0.192807 1.345013 1.720786 11 1 0 1.563226 1.572029 2.055632 12 6 0 1.028708 -0.441129 1.437497 13 1 0 0.073517 -0.936163 1.764948 14 1 0 1.790115 -0.682721 2.230700 15 6 0 -0.092515 -0.826745 -0.989689 16 6 0 -1.114603 -1.401238 -0.075895 17 6 0 -1.578301 0.820988 -0.259601 18 6 0 -0.389554 0.555458 -1.115254 19 8 0 -1.983298 -0.378838 0.353629 20 8 0 -2.232498 1.812687 0.021080 21 8 0 -1.347939 -2.516999 0.361999 22 1 0 0.314152 -1.450281 -1.788358 23 1 0 -0.200238 1.164104 -2.003707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388926 0.000000 3 C 1.399743 2.389314 0.000000 4 C 2.383559 1.402052 2.687478 0.000000 5 H 3.388361 2.181635 3.774433 1.102128 0.000000 6 H 2.169924 1.098941 3.393635 2.180925 2.529899 7 H 1.099689 2.168147 2.175764 3.391518 4.313017 8 H 2.171976 3.388402 1.101913 3.778339 4.854723 9 C 2.877726 2.491939 2.512599 1.489384 2.202826 10 H 3.854048 3.409919 3.313720 2.155975 2.469873 11 H 3.400439 2.925880 3.225964 2.114011 2.610529 12 C 2.497618 2.896789 1.490110 2.510339 3.493397 13 H 3.397910 3.832372 2.154500 3.261220 4.121733 14 H 2.991701 3.499941 2.125353 3.282177 4.240450 15 C 2.508649 2.925141 1.972893 2.882414 3.658815 16 C 3.678631 4.132602 2.651725 3.729132 4.444146 17 C 4.092546 3.738343 3.618678 2.782893 2.936212 18 C 2.887636 2.581626 2.777134 2.124552 2.548111 19 O 4.445319 4.494560 3.551214 3.669325 4.090316 20 O 5.079425 4.480334 4.696824 3.314609 3.074338 21 O 4.433076 5.121199 3.219085 4.804843 5.586595 22 H 2.582515 3.267019 2.314694 3.629712 4.422249 23 H 3.208483 2.622472 3.518880 2.417381 2.530591 6 7 8 9 10 6 H 0.000000 7 H 2.517289 0.000000 8 H 4.305923 2.510526 0.000000 9 C 3.464831 3.969367 3.503048 0.000000 10 H 4.320235 4.953018 4.197846 1.122884 0.000000 11 H 3.752899 4.413698 4.183486 1.126150 1.802029 12 C 3.991365 3.468016 2.203760 1.521950 2.182351 13 H 4.927852 4.314781 2.500417 2.179742 2.297094 14 H 4.532310 3.810763 2.578895 2.174395 2.881613 15 C 3.734338 3.151176 2.353627 3.158109 3.474661 16 C 5.058655 4.389599 2.743284 3.457570 3.408763 17 C 4.469972 5.011677 4.299692 2.917176 2.473081 18 C 3.238215 3.688966 3.522226 2.809926 2.950462 19 O 5.385715 5.322263 3.927466 3.323208 2.836659 20 O 5.095657 6.038530 5.448375 3.429191 2.695933 21 O 6.082316 5.019057 2.905596 4.313080 4.253912 22 H 3.896154 2.831301 2.356735 4.065654 4.514949 23 H 2.899247 3.833411 4.282605 3.522495 3.728892 11 12 13 14 15 11 H 0.000000 12 C 2.172696 0.000000 13 H 2.931681 1.124576 0.000000 14 H 2.272889 1.125734 1.796626 0.000000 15 C 4.215398 2.701309 2.761805 3.733088 0.000000 16 C 4.533706 2.793912 2.239783 3.778099 1.486515 17 C 3.974111 3.357019 3.148791 4.450727 2.335726 18 C 3.860218 3.085642 3.276420 4.180843 1.419325 19 O 4.390960 3.201692 2.555958 4.225445 2.362242 20 O 4.313332 4.209678 3.989355 5.224068 3.545107 21 O 5.297493 3.333824 2.547125 4.087053 2.502021 22 H 5.046861 3.454724 3.598362 4.349764 1.091809 23 H 4.444598 3.991111 4.323057 5.030156 2.236810 16 17 18 19 20 16 C 0.000000 17 C 2.277510 0.000000 18 C 2.331227 1.488545 0.000000 19 O 1.408695 1.407003 2.360200 0.000000 20 O 3.404174 1.220746 2.503661 2.230576 0.000000 21 O 1.221114 3.403177 3.541295 2.230580 4.432251 22 H 2.230758 3.328234 2.229633 3.318792 4.517350 23 H 3.336690 2.249154 1.093454 3.334218 2.941174 21 22 23 21 O 0.000000 22 H 2.919669 0.000000 23 H 4.523749 2.673197 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 -2.229330 0.796730 -0.619204 2 6 0 -2.338116 -0.587923 -0.623225 3 6 0 -1.194889 1.370644 0.129018 4 6 0 -1.411046 -1.308088 0.143359 5 1 0 -1.316699 -2.400597 0.032863 6 1 0 -3.008137 -1.100811 -1.327278 7 1 0 -2.827077 1.409893 -1.309165 8 1 0 -0.959249 2.440913 0.014073 9 6 0 -0.970270 -0.752851 1.453204 10 1 0 -0.018410 -1.245532 1.788011 11 1 0 -1.756898 -1.029312 2.210171 12 6 0 -0.801994 0.759590 1.430046 13 1 0 0.259522 1.032225 1.682090 14 1 0 -1.439450 1.221162 2.234955 15 6 0 0.238798 0.724721 -1.062465 16 6 0 1.417101 1.093017 -0.234403 17 6 0 1.336615 -1.182617 -0.279857 18 6 0 0.196465 -0.693412 -1.102355 19 8 0 2.045299 -0.079219 0.229983 20 8 0 1.755370 -2.282942 0.042864 21 8 0 1.929555 2.145319 0.113696 22 1 0 -0.055266 1.378858 -1.885677 23 1 0 -0.180132 -1.290926 -1.937095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2327626 0.9197874 0.6972209 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 474.2912734645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999562 -0.004788 -0.012435 0.026428 Ang= -3.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.527670443682E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020619415 0.026081125 -0.013836838 2 6 0.015254938 -0.017827011 -0.007377190 3 6 -0.034749679 -0.010646895 -0.004951158 4 6 -0.027032618 -0.004894344 -0.005046681 5 1 0.000750145 0.000585245 -0.000570837 6 1 0.001164035 0.000524166 0.001217154 7 1 0.001133605 0.000105293 0.001108140 8 1 0.005919450 -0.003731822 0.004110359 9 6 0.003148954 0.000568417 0.002652936 10 1 -0.000681251 -0.000291273 -0.000493561 11 1 -0.000314527 -0.000326182 0.000909109 12 6 0.004761566 0.001686113 0.008080845 13 1 0.001495459 0.000557267 0.002683806 14 1 0.000059453 0.000884571 0.000085512 15 6 0.021096033 -0.019834349 0.014289091 16 6 -0.011845883 -0.003667366 -0.001981867 17 6 0.000526932 0.000855809 -0.004694549 18 6 0.006632962 0.034160007 0.012159312 19 8 -0.000598144 -0.001911177 0.001214603 20 8 -0.000690275 0.000974641 0.000103906 21 8 0.000198562 -0.000636990 -0.000309456 22 1 -0.003835433 -0.001574187 -0.007590919 23 1 -0.003013699 -0.001641057 -0.001761715 ------------------------------------------------------------------- Cartesian Forces: Max 0.034749679 RMS 0.009999887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026102202 RMS 0.004237887 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13466 -0.00576 0.00367 0.00379 0.00865 Eigenvalues --- 0.01049 0.01189 0.01792 0.01874 0.02029 Eigenvalues --- 0.02427 0.02564 0.02652 0.02727 0.03150 Eigenvalues --- 0.03271 0.03541 0.03699 0.03816 0.04208 Eigenvalues --- 0.04320 0.04618 0.04949 0.05957 0.06291 Eigenvalues --- 0.06927 0.08537 0.09017 0.09507 0.09925 Eigenvalues --- 0.10461 0.10855 0.11075 0.11428 0.15045 Eigenvalues --- 0.16027 0.17065 0.17316 0.20426 0.24481 Eigenvalues --- 0.28986 0.31107 0.31265 0.32034 0.32390 Eigenvalues --- 0.34606 0.35217 0.35733 0.35850 0.36544 Eigenvalues --- 0.36732 0.37106 0.38847 0.40735 0.41445 Eigenvalues --- 0.45864 0.49446 0.50866 0.66385 0.72911 Eigenvalues --- 0.78857 1.17572 1.18779 Eigenvectors required to have negative eigenvalues: R10 D60 D62 D6 D23 1 -0.54234 0.19272 -0.18738 -0.18676 -0.18286 D22 D21 D10 D56 D57 1 -0.17465 -0.17285 0.16689 0.16273 0.16185 RFO step: Lambda0=6.730844690D-03 Lambda=-1.24721443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.05553518 RMS(Int)= 0.00254699 Iteration 2 RMS(Cart)= 0.00244748 RMS(Int)= 0.00149134 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00149133 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62469 -0.01433 0.00000 -0.01207 -0.01230 2.61239 R2 2.64513 0.02610 0.00000 0.02209 0.02205 2.66718 R3 2.07811 -0.00002 0.00000 -0.00147 -0.00147 2.07664 R4 2.64949 0.01740 0.00000 -0.00353 -0.00372 2.64578 R5 2.07670 -0.00004 0.00000 0.00041 0.00041 2.07711 R6 2.08231 0.00370 0.00000 0.00456 0.00456 2.08688 R7 2.81590 0.00832 0.00000 0.01761 0.01791 2.83381 R8 2.08272 0.00039 0.00000 -0.00345 -0.00345 2.07927 R9 2.81453 0.00227 0.00000 -0.01167 -0.01092 2.80361 R10 4.01482 -0.01487 0.00000 0.19017 0.19021 4.20504 R11 2.12194 0.00100 0.00000 0.00220 0.00252 2.12446 R12 2.12811 0.00021 0.00000 0.00184 0.00184 2.12995 R13 2.87607 -0.00071 0.00000 -0.00123 -0.00099 2.87508 R14 4.67345 -0.00022 0.00000 0.07375 0.07334 4.74679 R15 2.12514 -0.00073 0.00000 -0.00100 -0.00100 2.12414 R16 2.12733 -0.00009 0.00000 -0.00177 -0.00177 2.12556 R17 2.80911 0.00678 0.00000 0.02944 0.02972 2.83882 R18 2.68214 0.02465 0.00000 0.01346 0.01365 2.69578 R19 2.06322 0.00502 0.00000 0.01021 0.01021 2.07343 R20 2.66205 0.00104 0.00000 -0.01291 -0.01280 2.64924 R21 2.30757 0.00043 0.00000 -0.00138 -0.00138 2.30619 R22 2.81294 -0.00161 0.00000 -0.02124 -0.02202 2.79092 R23 2.65885 0.00448 0.00000 0.01019 0.00993 2.66878 R24 2.30688 0.00119 0.00000 0.00054 0.00054 2.30741 R25 2.06633 0.00000 0.00000 -0.00830 -0.00830 2.05802 A1 2.05803 -0.00214 0.00000 -0.00247 -0.00159 2.05644 A2 2.10769 0.00116 0.00000 0.00595 0.00552 2.11322 A3 2.10420 0.00092 0.00000 -0.00273 -0.00312 2.10108 A4 2.04733 0.00153 0.00000 0.01445 0.01497 2.06230 A5 2.11167 -0.00091 0.00000 -0.00744 -0.00779 2.10388 A6 2.11030 -0.00052 0.00000 -0.00273 -0.00321 2.10708 A7 2.09499 0.00112 0.00000 -0.01343 -0.01798 2.07701 A8 2.08683 -0.00374 0.00000 -0.02291 -0.02567 2.06116 A9 2.01860 -0.00016 0.00000 -0.02232 -0.02619 1.99241 A10 2.10709 -0.00123 0.00000 -0.00439 -0.00658 2.10052 A11 2.07721 -0.00035 0.00000 0.02601 0.02266 2.09987 A12 1.60191 0.00214 0.00000 -0.02138 -0.02030 1.58161 A13 2.01793 0.00043 0.00000 0.02806 0.02563 2.04356 A14 1.73477 -0.00015 0.00000 -0.01846 -0.01816 1.71661 A15 1.75573 0.00063 0.00000 -0.07894 -0.07809 1.67764 A16 1.92786 -0.00023 0.00000 0.02461 0.02570 1.95356 A17 1.86806 0.00009 0.00000 -0.01271 -0.01283 1.85523 A18 1.97122 0.00029 0.00000 -0.00287 -0.00300 1.96822 A19 1.85875 0.00007 0.00000 -0.00413 -0.00409 1.85466 A20 1.92499 -0.00004 0.00000 -0.02016 -0.02118 1.90381 A21 1.90860 -0.00018 0.00000 0.01555 0.01594 1.92454 A22 1.77622 -0.00126 0.00000 0.03245 0.03249 1.80871 A23 1.97321 0.00016 0.00000 0.01407 0.01503 1.98824 A24 1.92320 0.00038 0.00000 -0.00054 -0.00077 1.92242 A25 1.88266 0.00116 0.00000 0.00046 0.00005 1.88272 A26 1.91971 -0.00071 0.00000 -0.01557 -0.01613 1.90358 A27 1.91131 -0.00045 0.00000 0.00375 0.00371 1.91502 A28 1.84923 -0.00056 0.00000 -0.00286 -0.00274 1.84650 A29 1.86173 -0.00361 0.00000 -0.02009 -0.02205 1.83968 A30 2.07723 0.00080 0.00000 -0.02345 -0.02573 2.05150 A31 2.17658 -0.00115 0.00000 -0.02610 -0.02910 2.14748 A32 1.90810 -0.00020 0.00000 0.00474 0.00468 1.91278 A33 2.35315 -0.00053 0.00000 -0.01534 -0.01531 2.33784 A34 2.02193 0.00073 0.00000 0.01058 0.01061 2.03254 A35 1.62152 -0.00248 0.00000 -0.05151 -0.05278 1.56874 A36 1.56373 0.00261 0.00000 0.00618 0.00812 1.57185 A37 1.51474 0.00123 0.00000 0.03651 0.03699 1.55173 A38 1.90529 0.00163 0.00000 0.00084 0.00035 1.90564 A39 2.35329 -0.00085 0.00000 0.00624 0.00645 2.35973 A40 2.02449 -0.00076 0.00000 -0.00722 -0.00698 2.01751 A41 1.87043 0.00115 0.00000 -0.07048 -0.07023 1.80020 A42 1.73197 0.00379 0.00000 0.04924 0.04959 1.78156 A43 1.59972 -0.00185 0.00000 -0.11269 -0.11075 1.48897 A44 1.86502 -0.00205 0.00000 0.01276 0.01211 1.87713 A45 2.18672 0.00097 0.00000 0.05408 0.04497 2.23169 A46 2.10137 -0.00032 0.00000 0.01162 0.00941 2.11078 A47 1.88443 0.00416 0.00000 0.00028 -0.00059 1.88384 D1 0.01691 0.00156 0.00000 0.05867 0.05826 0.07517 D2 -2.94792 0.00098 0.00000 0.03190 0.03129 -2.91663 D3 2.98520 0.00129 0.00000 0.06321 0.06326 3.04846 D4 0.02037 0.00070 0.00000 0.03645 0.03629 0.05666 D5 2.94607 0.00294 0.00000 0.12551 0.12568 3.07175 D6 -0.63960 -0.00414 0.00000 -0.02889 -0.02839 -0.66798 D7 -0.02258 0.00319 0.00000 0.12008 0.11982 0.09724 D8 2.67494 -0.00389 0.00000 -0.03433 -0.03425 2.64069 D9 -2.93396 -0.00016 0.00000 0.06472 0.06351 -2.87045 D10 0.64732 0.00269 0.00000 -0.07008 -0.07033 0.57699 D11 -1.15313 0.00078 0.00000 0.02921 0.02909 -1.12404 D12 0.03102 0.00038 0.00000 0.09096 0.09004 0.12106 D13 -2.67089 0.00323 0.00000 -0.04384 -0.04380 -2.71468 D14 1.81185 0.00132 0.00000 0.05545 0.05562 1.86747 D15 0.56883 0.00414 0.00000 0.02906 0.02919 0.59801 D16 2.72489 0.00362 0.00000 0.01851 0.01836 2.74325 D17 -1.54716 0.00381 0.00000 0.01508 0.01473 -1.53243 D18 -2.99809 -0.00227 0.00000 -0.11661 -0.11563 -3.11372 D19 -0.84203 -0.00279 0.00000 -0.12716 -0.12645 -0.96849 D20 1.16911 -0.00260 0.00000 -0.13059 -0.13009 1.03902 D21 -2.82801 -0.00268 0.00000 0.08025 0.08111 -2.74689 D22 1.43846 -0.00269 0.00000 0.07952 0.08004 1.51850 D23 -0.66296 -0.00270 0.00000 0.07046 0.07065 -0.59231 D24 0.73142 0.00042 0.00000 -0.03985 -0.04057 0.69086 D25 -1.28530 0.00041 0.00000 -0.04059 -0.04164 -1.32694 D26 2.89647 0.00040 0.00000 -0.04965 -0.05103 2.84544 D27 -1.11680 0.00011 0.00000 0.01579 0.01608 -1.10072 D28 -3.13352 0.00010 0.00000 0.01506 0.01500 -3.11852 D29 1.04825 0.00008 0.00000 0.00599 0.00561 1.05386 D30 1.03528 0.00120 0.00000 0.03155 0.03572 1.07100 D31 2.97191 0.00080 0.00000 0.04416 0.04529 3.01720 D32 -1.19644 0.00059 0.00000 0.03915 0.03641 -1.16003 D33 -3.12639 0.00037 0.00000 0.01995 0.02290 -3.10349 D34 -1.18975 -0.00003 0.00000 0.03256 0.03246 -1.15729 D35 0.92508 -0.00023 0.00000 0.02755 0.02358 0.94866 D36 -1.05856 0.00096 0.00000 0.02117 0.02496 -1.03361 D37 0.87807 0.00056 0.00000 0.03378 0.03452 0.91259 D38 2.99290 0.00036 0.00000 0.02878 0.02564 3.01854 D39 0.80609 -0.00144 0.00000 0.03139 0.03094 0.83703 D40 2.82864 -0.00141 0.00000 0.02661 0.02654 2.85517 D41 -1.38532 -0.00161 0.00000 0.03192 0.03189 -1.35343 D42 0.06243 -0.00143 0.00000 -0.05185 -0.05221 0.01022 D43 -2.09555 -0.00151 0.00000 -0.04955 -0.04972 -2.14527 D44 2.16214 -0.00017 0.00000 -0.03936 -0.03938 2.12276 D45 2.22905 -0.00155 0.00000 -0.03708 -0.03690 2.19216 D46 0.07108 -0.00163 0.00000 -0.03478 -0.03441 0.03667 D47 -1.95442 -0.00029 0.00000 -0.02459 -0.02407 -1.97849 D48 -2.01565 -0.00160 0.00000 -0.04459 -0.04492 -2.06058 D49 2.10955 -0.00168 0.00000 -0.04229 -0.04243 2.06712 D50 0.08406 -0.00034 0.00000 -0.03210 -0.03210 0.05196 D51 -0.13678 -0.00066 0.00000 0.04052 0.04008 -0.09669 D52 1.76859 0.00108 0.00000 0.04115 0.04036 1.80895 D53 -2.48889 0.00010 0.00000 0.03222 0.03223 -2.45667 D54 -0.02021 -0.00295 0.00000 -0.06994 -0.06982 -0.09003 D55 3.12412 -0.00250 0.00000 -0.06565 -0.06485 3.05927 D56 -2.59904 0.00347 0.00000 0.04227 0.04106 -2.55798 D57 0.54529 0.00392 0.00000 0.04655 0.04603 0.59131 D58 1.85899 0.00598 0.00000 0.11614 0.11525 1.97425 D59 0.01573 0.00210 0.00000 0.08404 0.08389 0.09961 D60 -2.59479 0.00496 0.00000 -0.06322 -0.06804 -2.66282 D61 -1.88612 -0.00017 0.00000 -0.00298 -0.00184 -1.88796 D62 2.55380 -0.00405 0.00000 -0.03508 -0.03321 2.52059 D63 -0.05671 -0.00120 0.00000 -0.18234 -0.18514 -0.24185 D64 0.01620 0.00266 0.00000 0.02471 0.02567 0.04187 D65 -3.12755 0.00230 0.00000 0.02129 0.02163 -3.10592 D66 -0.36641 -0.00074 0.00000 -0.03030 -0.02936 -0.39576 D67 1.57452 0.00138 0.00000 -0.08394 -0.08265 1.49187 D68 -2.06692 -0.00079 0.00000 0.07016 0.06957 -1.99736 D69 -1.94736 -0.00273 0.00000 -0.01896 -0.01960 -1.96696 D70 -0.00644 -0.00061 0.00000 -0.07260 -0.07289 -0.07933 D71 2.63531 -0.00278 0.00000 0.08150 0.07932 2.71463 D72 1.17576 -0.00148 0.00000 -0.02983 -0.02986 1.14590 D73 3.11668 0.00064 0.00000 -0.08347 -0.08315 3.03353 D74 -0.52476 -0.00153 0.00000 0.07063 0.06906 -0.45570 D75 -1.62829 0.00043 0.00000 0.08086 0.08090 -1.54739 D76 -0.00624 -0.00127 0.00000 0.02848 0.02784 0.02160 D77 -3.13326 -0.00225 0.00000 0.03691 0.03571 -3.09755 Item Value Threshold Converged? Maximum Force 0.026102 0.000450 NO RMS Force 0.004238 0.000300 NO Maximum Displacement 0.280483 0.001800 NO RMS Displacement 0.055823 0.001200 NO Predicted change in Energy=-4.115073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346309 -0.264196 -0.728557 2 6 0 2.141238 1.101730 -0.785775 3 6 0 1.473425 -1.028342 0.075334 4 6 0 1.142739 1.654544 0.025171 5 1 0 0.771767 2.672671 -0.165767 6 1 0 2.646908 1.711042 -1.548129 7 1 0 3.055647 -0.760182 -1.405641 8 1 0 1.577201 -2.127756 0.083066 9 6 0 0.845986 1.065570 1.354129 10 1 0 -0.191818 1.319703 1.703762 11 1 0 1.553219 1.555502 2.082273 12 6 0 1.024115 -0.445138 1.381763 13 1 0 0.060175 -0.922632 1.707792 14 1 0 1.783471 -0.723572 2.163441 15 6 0 -0.060539 -0.834769 -0.861218 16 6 0 -1.167140 -1.404212 -0.019852 17 6 0 -1.630439 0.807419 -0.290613 18 6 0 -0.419507 0.527076 -1.088274 19 8 0 -2.065372 -0.385492 0.327662 20 8 0 -2.291661 1.802861 -0.040017 21 8 0 -1.420286 -2.520247 0.404086 22 1 0 0.367387 -1.478478 -1.639933 23 1 0 -0.146625 1.158482 -1.932615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382419 0.000000 3 C 1.411412 2.392632 0.000000 4 C 2.387101 1.400084 2.703654 0.000000 5 H 3.379512 2.174330 3.774645 1.100300 0.000000 6 H 2.159542 1.099157 3.393658 2.177381 2.520279 7 H 1.098911 2.164971 2.183717 3.396667 4.305563 8 H 2.173273 3.391548 1.104328 3.807611 4.873883 9 C 2.890818 2.501634 2.532481 1.483604 2.213225 10 H 3.855775 3.418838 3.307284 2.170444 2.500831 11 H 3.441084 2.962663 3.272678 2.099993 2.629148 12 C 2.496876 2.887730 1.499588 2.502614 3.489880 13 H 3.405253 3.827106 2.161798 3.262667 4.116162 14 H 2.981856 3.486775 2.132886 3.261621 4.240663 15 C 2.477109 2.933180 1.807664 2.903489 3.671310 16 C 3.761146 4.220396 2.668881 3.833218 4.516816 17 C 4.141821 3.815410 3.624626 2.916823 3.043903 18 C 2.899180 2.641807 2.712287 2.225210 2.621779 19 O 4.537977 4.598601 3.605553 3.813820 4.200617 20 O 5.124215 4.549541 4.712207 3.438219 3.187000 21 O 4.534301 5.217177 3.272220 4.913406 5.665353 22 H 2.494237 3.245552 2.089996 3.631745 4.423655 23 H 3.112634 2.559840 3.382103 2.396136 2.501592 6 7 8 9 10 6 H 0.000000 7 H 2.508848 0.000000 8 H 4.305977 2.504458 0.000000 9 C 3.476069 3.978983 3.513915 0.000000 10 H 4.334317 4.953820 4.200125 1.124217 0.000000 11 H 3.794755 4.448059 4.190917 1.127123 1.801118 12 C 3.983319 3.463524 2.196296 1.521424 2.167219 13 H 4.922240 4.323507 2.528522 2.166916 2.256454 14 H 4.522015 3.789211 2.518380 2.175981 2.878896 15 C 3.779321 3.164266 2.290345 3.056279 3.352329 16 C 5.156297 4.490781 2.839984 3.469917 3.367761 17 C 4.549020 5.065577 4.363925 2.984041 2.511891 18 C 3.319058 3.719470 3.522359 2.802994 2.911282 19 O 5.488135 5.419370 4.045200 3.411043 2.882975 20 O 5.164523 6.085049 5.516610 3.511705 2.771921 21 O 6.185226 5.138766 3.040071 4.347028 4.235978 22 H 3.921439 2.792416 2.203165 3.957985 4.395773 23 H 2.873496 3.770083 4.223021 3.434617 3.640229 11 12 13 14 15 11 H 0.000000 12 C 2.184771 0.000000 13 H 2.917288 1.124045 0.000000 14 H 2.292113 1.124797 1.793597 0.000000 15 C 4.120892 2.521756 2.573345 3.544193 0.000000 16 C 4.536429 2.772354 2.173240 3.733114 1.502241 17 C 4.040531 3.378224 3.137654 4.474494 2.342426 18 C 3.873200 3.021643 3.185864 4.122000 1.426547 19 O 4.465458 3.264907 2.590603 4.277613 2.373740 20 O 4.398682 4.250803 4.001785 5.276817 3.550968 21 O 5.316933 3.352167 2.538461 4.072767 2.508135 22 H 4.946317 3.260327 3.407434 4.128054 1.097214 23 H 4.377947 3.863591 4.198377 4.903578 2.264587 16 17 18 19 20 16 C 0.000000 17 C 2.275801 0.000000 18 C 2.330312 1.476893 0.000000 19 O 1.401920 1.412256 2.355106 0.000000 20 O 3.398570 1.221031 2.496283 2.230534 0.000000 21 O 1.220385 3.405897 3.537637 2.231403 4.432357 22 H 2.232700 3.322244 2.223911 3.314267 4.516354 23 H 3.356712 2.240786 1.089059 3.342798 2.932291 21 22 23 21 O 0.000000 22 H 2.908448 0.000000 23 H 4.540422 2.702486 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 -2.255910 0.798501 -0.652600 2 6 0 -2.398022 -0.575610 -0.600578 3 6 0 -1.171083 1.375401 0.041966 4 6 0 -1.515876 -1.300950 0.209320 5 1 0 -1.420569 -2.390675 0.090679 6 1 0 -3.086900 -1.092190 -1.283761 7 1 0 -2.863727 1.406136 -1.337394 8 1 0 -0.999940 2.463243 -0.040807 9 6 0 -0.997058 -0.710455 1.467583 10 1 0 -0.033383 -1.190827 1.790748 11 1 0 -1.754171 -0.953053 2.266540 12 6 0 -0.795138 0.794502 1.372374 13 1 0 0.275907 1.037175 1.612060 14 1 0 -1.409772 1.310555 2.160462 15 6 0 0.203371 0.735636 -0.942527 16 6 0 1.468645 1.068663 -0.204353 17 6 0 1.353845 -1.202086 -0.303307 18 6 0 0.199994 -0.685481 -1.066824 19 8 0 2.108768 -0.114875 0.189168 20 8 0 1.764205 -2.310710 0.002429 21 8 0 2.016163 2.113183 0.109562 22 1 0 -0.102554 1.407870 -1.753940 23 1 0 -0.274583 -1.287756 -1.840188 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534334 0.8950156 0.6772439 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2952301596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.003893 -0.002644 0.007295 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507929980607E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021671423 0.025086600 -0.013266755 2 6 0.016031416 -0.016051406 -0.007625236 3 6 -0.051979897 -0.001125049 0.003219266 4 6 -0.037912089 -0.008630417 -0.008884847 5 1 0.001322537 0.001815889 0.001404584 6 1 0.001577654 0.001477397 0.001338028 7 1 0.001165937 -0.000290521 0.000777909 8 1 0.005519751 -0.003970070 0.003110554 9 6 0.006526097 0.000646463 0.004255241 10 1 -0.000049540 0.001983867 -0.002720769 11 1 -0.000348008 -0.001877426 0.001979982 12 6 0.012201085 0.000844888 0.016678272 13 1 0.002322096 -0.000445586 0.003969569 14 1 0.000384497 0.001707427 0.000777714 15 6 0.030206483 -0.028393790 0.006379887 16 6 -0.004756982 -0.002522518 -0.001929204 17 6 -0.000059266 -0.000200503 -0.003670440 18 6 0.017410037 0.039507371 0.018014089 19 8 -0.000450826 -0.000904150 0.000151075 20 8 -0.001101194 0.001144955 -0.000096222 21 8 -0.000552821 -0.001247295 -0.000402150 22 1 -0.014419776 -0.004188872 -0.017513493 23 1 -0.004708616 -0.004367253 -0.005947053 ------------------------------------------------------------------- Cartesian Forces: Max 0.051979897 RMS 0.012833794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033135495 RMS 0.006328838 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11988 -0.03053 0.00376 0.00696 0.00951 Eigenvalues --- 0.01072 0.01198 0.01791 0.01882 0.02032 Eigenvalues --- 0.02400 0.02561 0.02646 0.02735 0.03228 Eigenvalues --- 0.03373 0.03573 0.03693 0.03851 0.04212 Eigenvalues --- 0.04587 0.04709 0.05320 0.06232 0.06261 Eigenvalues --- 0.08004 0.08814 0.09164 0.09472 0.09852 Eigenvalues --- 0.10152 0.10798 0.11117 0.11445 0.15110 Eigenvalues --- 0.16069 0.17211 0.18976 0.20466 0.24447 Eigenvalues --- 0.29069 0.31061 0.31288 0.32025 0.32428 Eigenvalues --- 0.34608 0.35218 0.35735 0.35842 0.36535 Eigenvalues --- 0.36782 0.37103 0.38856 0.40711 0.41413 Eigenvalues --- 0.45907 0.49403 0.51038 0.66560 0.73112 Eigenvalues --- 0.79198 1.17570 1.18779 Eigenvectors required to have negative eigenvalues: R10 D62 D6 D57 D56 1 0.44508 0.21672 0.20930 -0.19797 -0.19654 D8 D15 D60 D23 D16 1 0.17619 -0.17061 -0.16263 0.15531 -0.15077 RFO step: Lambda0=1.077538103D-02 Lambda=-3.75890774D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.09071684 RMS(Int)= 0.00233760 Iteration 2 RMS(Cart)= 0.00360828 RMS(Int)= 0.00068843 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00068842 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61239 -0.01224 0.00000 0.02433 0.02486 2.63725 R2 2.66718 0.03314 0.00000 0.00054 0.00082 2.66800 R3 2.07664 0.00040 0.00000 0.00003 0.00003 2.07668 R4 2.64578 0.01190 0.00000 -0.02470 -0.02444 2.62133 R5 2.07711 0.00062 0.00000 -0.00076 -0.00076 2.07635 R6 2.08688 0.00449 0.00000 0.00674 0.00674 2.09362 R7 2.83381 -0.00011 0.00000 -0.00400 -0.00461 2.82920 R8 2.07927 0.00099 0.00000 -0.00201 -0.00201 2.07726 R9 2.80361 0.00513 0.00000 -0.00406 -0.00455 2.79906 R10 4.20504 -0.01629 0.00000 0.21133 0.21075 4.41579 R11 2.12446 -0.00494 0.00000 -0.00505 -0.00548 2.11898 R12 2.12995 0.00024 0.00000 -0.00021 -0.00021 2.12974 R13 2.87508 -0.01015 0.00000 -0.01231 -0.01283 2.86225 R14 4.74679 0.00471 0.00000 0.02675 0.02747 4.77425 R15 2.12414 -0.00065 0.00000 0.00240 0.00240 2.12654 R16 2.12556 0.00038 0.00000 -0.00379 -0.00379 2.12177 R17 2.83882 0.00434 0.00000 0.00794 0.00809 2.84691 R18 2.69578 0.02910 0.00000 -0.00481 -0.00489 2.69089 R19 2.07343 0.00926 0.00000 0.01259 0.01259 2.08602 R20 2.64924 0.00641 0.00000 0.00443 0.00455 2.65380 R21 2.30619 0.00112 0.00000 -0.00098 -0.00098 2.30521 R22 2.79092 0.00091 0.00000 -0.01410 -0.01359 2.77733 R23 2.66878 0.00469 0.00000 0.00644 0.00639 2.67516 R24 2.30741 0.00151 0.00000 0.00016 0.00016 2.30757 R25 2.05802 0.00090 0.00000 -0.00387 -0.00387 2.05416 A1 2.05644 0.00046 0.00000 0.01120 0.01094 2.06738 A2 2.11322 -0.00045 0.00000 -0.01020 -0.01011 2.10311 A3 2.10108 0.00014 0.00000 -0.00032 -0.00026 2.10082 A4 2.06230 -0.00751 0.00000 -0.01984 -0.02002 2.04228 A5 2.10388 0.00477 0.00000 0.00143 0.00128 2.10516 A6 2.10708 0.00262 0.00000 0.01629 0.01641 2.12349 A7 2.07701 -0.00202 0.00000 -0.02066 -0.02039 2.05662 A8 2.06116 0.00030 0.00000 0.00747 0.00651 2.06767 A9 1.99241 -0.00273 0.00000 -0.01060 -0.01083 1.98158 A10 2.10052 0.00272 0.00000 0.02486 0.02256 2.12307 A11 2.09987 0.00032 0.00000 0.02582 0.02364 2.12351 A12 1.58161 -0.00716 0.00000 -0.10764 -0.10618 1.47543 A13 2.04356 -0.00409 0.00000 -0.02207 -0.02284 2.02072 A14 1.71661 0.00073 0.00000 0.00243 0.00301 1.71962 A15 1.67764 0.01034 0.00000 0.01303 0.01312 1.69077 A16 1.95356 -0.00270 0.00000 0.02033 0.02034 1.97390 A17 1.85523 -0.00135 0.00000 -0.01678 -0.01672 1.83851 A18 1.96822 0.00916 0.00000 0.02780 0.02746 1.99568 A19 1.85466 0.00422 0.00000 0.02195 0.02234 1.87700 A20 1.90381 -0.00733 0.00000 -0.06775 -0.06711 1.83670 A21 1.92454 -0.00207 0.00000 0.01676 0.01623 1.94078 A22 1.80871 -0.00452 0.00000 0.00363 0.00285 1.81155 A23 1.98824 -0.00894 0.00000 -0.02456 -0.02586 1.96238 A24 1.92242 0.00015 0.00000 -0.01285 -0.01292 1.90950 A25 1.88272 0.00770 0.00000 0.02992 0.03013 1.91285 A26 1.90358 0.00174 0.00000 -0.01229 -0.01228 1.89130 A27 1.91502 0.00204 0.00000 0.02293 0.02307 1.93808 A28 1.84650 -0.00217 0.00000 -0.00077 -0.00070 1.84579 A29 1.83968 -0.00648 0.00000 -0.01188 -0.01207 1.82761 A30 2.05150 0.00240 0.00000 0.01282 0.01226 2.06376 A31 2.14748 -0.00304 0.00000 -0.01773 -0.01751 2.12997 A32 1.91278 0.00116 0.00000 -0.00104 -0.00099 1.91179 A33 2.33784 -0.00078 0.00000 0.00144 0.00109 2.33893 A34 2.03254 -0.00035 0.00000 -0.00016 -0.00051 2.03203 A35 1.56874 0.00621 0.00000 0.06364 0.06479 1.63353 A36 1.57185 0.00709 0.00000 0.02206 0.02205 1.59390 A37 1.55173 -0.00805 0.00000 -0.06280 -0.06354 1.48818 A38 1.90564 -0.00230 0.00000 -0.01229 -0.01263 1.89301 A39 2.35973 -0.00006 0.00000 0.00686 0.00691 2.36664 A40 2.01751 0.00245 0.00000 0.00586 0.00600 2.02351 A41 1.80020 0.01125 0.00000 0.03171 0.03213 1.83233 A42 1.78156 -0.00676 0.00000 -0.06029 -0.06026 1.72130 A43 1.48897 0.00277 0.00000 -0.03927 -0.03861 1.45036 A44 1.87713 0.00203 0.00000 0.02059 0.02096 1.89809 A45 2.23169 -0.00585 0.00000 -0.01620 -0.01649 2.21520 A46 2.11078 0.00061 0.00000 0.02046 0.01787 2.12865 A47 1.88384 0.00579 0.00000 0.00470 0.00480 1.88865 D1 0.07517 -0.00332 0.00000 -0.01783 -0.01728 0.05789 D2 -2.91663 -0.00267 0.00000 -0.00332 -0.00229 -2.91892 D3 3.04846 -0.00229 0.00000 -0.01319 -0.01337 3.03509 D4 0.05666 -0.00164 0.00000 0.00133 0.00162 0.05828 D5 3.07175 0.00214 0.00000 0.05209 0.05139 3.12314 D6 -0.66798 -0.00661 0.00000 0.00663 0.00606 -0.66193 D7 0.09724 0.00117 0.00000 0.04848 0.04848 0.14572 D8 2.64069 -0.00758 0.00000 0.00303 0.00315 2.64384 D9 -2.87045 -0.00027 0.00000 0.06623 0.06842 -2.80203 D10 0.57699 0.00442 0.00000 -0.03854 -0.03880 0.53819 D11 -1.12404 -0.00338 0.00000 0.00770 0.00908 -1.11496 D12 0.12106 -0.00073 0.00000 0.05034 0.05187 0.17292 D13 -2.71468 0.00396 0.00000 -0.05442 -0.05536 -2.77004 D14 1.86747 -0.00385 0.00000 -0.00819 -0.00747 1.86000 D15 0.59801 0.00792 0.00000 0.04782 0.04696 0.64498 D16 2.74325 0.00384 0.00000 0.00408 0.00403 2.74728 D17 -1.53243 0.00562 0.00000 0.01301 0.01296 -1.51947 D18 -3.11372 -0.00025 0.00000 0.00075 -0.00003 -3.11375 D19 -0.96849 -0.00433 0.00000 -0.04299 -0.04296 -1.01145 D20 1.03902 -0.00255 0.00000 -0.03406 -0.03403 1.00498 D21 -2.74689 -0.00005 0.00000 0.13983 0.14039 -2.60650 D22 1.51850 -0.00290 0.00000 0.11291 0.11301 1.63150 D23 -0.59231 -0.00488 0.00000 0.08688 0.08773 -0.50458 D24 0.69086 0.00336 0.00000 0.03070 0.03189 0.72275 D25 -1.32694 0.00051 0.00000 0.00378 0.00450 -1.32244 D26 2.84544 -0.00147 0.00000 -0.02225 -0.02077 2.82467 D27 -1.10072 -0.00222 0.00000 0.02573 0.02668 -1.07404 D28 -3.11852 -0.00508 0.00000 -0.00118 -0.00071 -3.11923 D29 1.05386 -0.00705 0.00000 -0.02722 -0.02598 1.02788 D30 1.07100 -0.00610 0.00000 -0.04227 -0.04246 1.02854 D31 3.01720 -0.00256 0.00000 -0.03012 -0.03110 2.98610 D32 -1.16003 -0.00159 0.00000 -0.01894 -0.01826 -1.17829 D33 -3.10349 -0.00453 0.00000 -0.03588 -0.03518 -3.13867 D34 -1.15729 -0.00099 0.00000 -0.02373 -0.02381 -1.18110 D35 0.94866 -0.00002 0.00000 -0.01255 -0.01098 0.93769 D36 -1.03361 -0.00627 0.00000 -0.05521 -0.05512 -1.08873 D37 0.91259 -0.00272 0.00000 -0.04305 -0.04376 0.86883 D38 3.01854 -0.00176 0.00000 -0.03187 -0.03092 2.98762 D39 0.83703 -0.00543 0.00000 -0.01172 -0.01229 0.82474 D40 2.85517 -0.00597 0.00000 -0.00840 -0.00801 2.84717 D41 -1.35343 -0.00991 0.00000 -0.01190 -0.01210 -1.36553 D42 0.01022 -0.00547 0.00000 -0.09471 -0.09374 -0.08352 D43 -2.14527 -0.00066 0.00000 -0.05123 -0.05101 -2.19628 D44 2.12276 -0.00016 0.00000 -0.05610 -0.05589 2.06688 D45 2.19216 -0.00795 0.00000 -0.09950 -0.09902 2.09314 D46 0.03667 -0.00314 0.00000 -0.05602 -0.05630 -0.01963 D47 -1.97849 -0.00264 0.00000 -0.06089 -0.06117 -2.03966 D48 -2.06058 -0.00831 0.00000 -0.10297 -0.10227 -2.16284 D49 2.06712 -0.00350 0.00000 -0.05948 -0.05954 2.00758 D50 0.05196 -0.00300 0.00000 -0.06436 -0.06442 -0.01245 D51 -0.09669 -0.00254 0.00000 0.01403 0.01229 -0.08440 D52 1.80895 -0.00485 0.00000 0.00173 0.00194 1.81089 D53 -2.45667 -0.00248 0.00000 0.00763 0.00754 -2.44912 D54 -0.09003 0.00098 0.00000 0.00428 0.00454 -0.08549 D55 3.05927 -0.00359 0.00000 -0.03706 -0.03721 3.02206 D56 -2.55798 0.01079 0.00000 0.03214 0.03270 -2.52528 D57 0.59131 0.00621 0.00000 -0.00919 -0.00905 0.58227 D58 1.97425 -0.00425 0.00000 -0.04622 -0.04590 1.92834 D59 0.09961 -0.00204 0.00000 0.00041 0.00031 0.09992 D60 -2.66282 0.00661 0.00000 -0.07673 -0.07565 -2.73847 D61 -1.88796 -0.01220 0.00000 -0.06088 -0.06073 -1.94868 D62 2.52059 -0.00999 0.00000 -0.01425 -0.01452 2.50608 D63 -0.24185 -0.00134 0.00000 -0.09139 -0.09047 -0.33231 D64 0.04187 0.00138 0.00000 -0.00561 -0.00593 0.03594 D65 -3.10592 0.00505 0.00000 0.02763 0.02761 -3.07830 D66 -0.39576 0.00218 0.00000 0.02435 0.02409 -0.37167 D67 1.49187 0.01249 0.00000 0.04168 0.04109 1.53296 D68 -1.99736 0.00284 0.00000 0.10282 0.10351 -1.89384 D69 -1.96696 -0.00750 0.00000 -0.02118 -0.02090 -1.98786 D70 -0.07933 0.00281 0.00000 -0.00385 -0.00390 -0.08324 D71 2.71463 -0.00683 0.00000 0.05730 0.05852 2.77315 D72 1.14590 -0.00298 0.00000 -0.00090 -0.00082 1.14507 D73 3.03353 0.00732 0.00000 0.01643 0.01617 3.04970 D74 -0.45570 -0.00232 0.00000 0.07758 0.07860 -0.37710 D75 -1.54739 -0.01125 0.00000 -0.06975 -0.07022 -1.61761 D76 0.02160 -0.00220 0.00000 0.00530 0.00549 0.02709 D77 -3.09755 -0.00570 0.00000 -0.01063 -0.01022 -3.10777 Item Value Threshold Converged? Maximum Force 0.033135 0.000450 NO RMS Force 0.006329 0.000300 NO Maximum Displacement 0.396435 0.001800 NO RMS Displacement 0.091547 0.001200 NO Predicted change in Energy=-1.078190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218459 -0.289022 -0.724131 2 6 0 2.105498 1.100501 -0.788095 3 6 0 1.360528 -0.994204 0.147634 4 6 0 1.195833 1.698912 0.071322 5 1 0 0.809758 2.711710 -0.111725 6 1 0 2.597472 1.665524 -1.591821 7 1 0 2.845863 -0.831371 -1.445151 8 1 0 1.446726 -2.098348 0.177108 9 6 0 0.884093 1.120887 1.398971 10 1 0 -0.165301 1.329884 1.734297 11 1 0 1.580163 1.636873 2.119667 12 6 0 1.034024 -0.384370 1.475394 13 1 0 0.068852 -0.817775 1.858716 14 1 0 1.817508 -0.673926 2.225706 15 6 0 -0.024498 -0.869501 -0.988261 16 6 0 -1.099115 -1.468084 -0.118489 17 6 0 -1.568515 0.761187 -0.288178 18 6 0 -0.400115 0.495695 -1.139277 19 8 0 -1.981011 -0.458551 0.300135 20 8 0 -2.221913 1.747639 0.013651 21 8 0 -1.358257 -2.602055 0.248967 22 1 0 0.357854 -1.468535 -1.832952 23 1 0 -0.107706 1.168514 -1.941403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395574 0.000000 3 C 1.411844 2.412127 0.000000 4 C 2.372845 1.387149 2.699227 0.000000 5 H 3.371035 2.175411 3.755585 1.099236 0.000000 6 H 2.171816 1.098756 3.410262 2.175258 2.545802 7 H 1.098930 2.170712 2.183964 3.380033 4.298508 8 H 2.163669 3.405618 1.107895 3.807010 4.860639 9 C 2.876794 2.505095 2.503287 1.481198 2.195097 10 H 3.787749 3.401706 3.201100 2.180448 2.503594 11 H 3.493377 3.003123 3.295409 2.085012 2.593821 12 C 2.499978 2.911405 1.497147 2.517472 3.486396 13 H 3.401689 3.851404 2.151129 3.286119 4.109604 14 H 3.001741 3.509205 2.151695 3.264692 4.235762 15 C 2.331861 2.908239 1.795580 3.034579 3.780128 16 C 3.572574 4.161195 2.518974 3.915696 4.595054 17 C 3.954006 3.723361 3.442474 2.941120 3.080886 18 C 2.764969 2.601387 2.641175 2.336735 2.725872 19 O 4.325900 4.507154 3.387634 3.846991 4.243652 20 O 4.940568 4.448378 4.513263 3.418580 3.183737 21 O 4.369204 5.175135 3.160261 5.005323 5.750348 22 H 2.466289 3.278098 2.270037 3.789616 4.543268 23 H 3.002866 2.496601 3.346213 2.455931 2.563380 6 7 8 9 10 6 H 0.000000 7 H 2.513503 0.000000 8 H 4.315096 2.488883 0.000000 9 C 3.489575 3.968486 3.488979 0.000000 10 H 4.336891 4.883341 4.095881 1.121317 0.000000 11 H 3.848490 4.516874 4.212270 1.127012 1.813669 12 C 4.006775 3.465855 2.189426 1.514635 2.108098 13 H 4.946402 4.315960 2.523135 2.152764 2.163965 14 H 4.544764 3.815428 2.522540 2.185431 2.861515 15 C 3.696669 2.906746 2.243357 3.238218 3.502776 16 C 5.065072 4.210497 2.639302 3.597022 3.483310 17 C 4.457887 4.833380 4.181520 2.998524 2.526426 18 C 3.249434 3.520090 3.445685 2.912518 3.001406 19 O 5.390148 5.146234 3.801769 3.451216 2.924402 20 O 5.080428 5.870413 5.317635 3.458208 2.713815 21 O 6.103157 4.866208 2.850757 4.495659 4.369153 22 H 3.859579 2.597413 2.371213 4.174609 4.564001 23 H 2.772582 3.601302 4.192462 3.484829 3.679691 11 12 13 14 15 11 H 0.000000 12 C 2.190612 0.000000 13 H 2.894383 1.125314 0.000000 14 H 2.325375 1.122791 1.792533 0.000000 15 C 4.303029 2.724961 2.848976 3.709558 0.000000 16 C 4.672112 2.874922 2.386710 3.825261 1.506521 17 C 4.059398 3.345996 3.127817 4.454695 2.352285 18 C 3.980515 3.109304 3.306522 4.196305 1.423957 19 O 4.514805 3.236846 2.600029 4.264148 2.378400 20 O 4.347798 4.157316 3.902975 5.203276 3.561163 21 O 5.486561 3.485005 2.794922 4.208404 2.512248 22 H 5.173084 3.546516 3.759711 4.385738 1.103875 23 H 4.422731 3.922945 4.291552 4.946295 2.251424 16 17 18 19 20 16 C 0.000000 17 C 2.284464 0.000000 18 C 2.320998 1.469699 0.000000 19 O 1.404330 1.415636 2.341308 0.000000 20 O 3.408667 1.221113 2.493102 2.237718 0.000000 21 O 1.219865 3.412350 3.527224 2.232723 4.440847 22 H 2.249921 3.326994 2.216732 3.322713 4.517623 23 H 3.355228 2.243442 1.087012 3.343816 2.937260 21 22 23 21 O 0.000000 22 H 2.926482 0.000000 23 H 4.536385 2.680025 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 -1.963890 1.081705 -0.670791 2 6 0 -2.378214 -0.249947 -0.722400 3 6 0 -0.881415 1.417200 0.171226 4 6 0 -1.733448 -1.143515 0.120212 5 1 0 -1.757423 -2.227368 -0.061465 6 1 0 -3.067135 -0.591634 -1.507196 7 1 0 -2.363866 1.818206 -1.381588 8 1 0 -0.549467 2.474016 0.190801 9 6 0 -1.192452 -0.722250 1.433150 10 1 0 -0.287511 -1.306851 1.744078 11 1 0 -2.010447 -0.941311 2.176826 12 6 0 -0.768989 0.730587 1.496884 13 1 0 0.298324 0.773566 1.850900 14 1 0 -1.367339 1.291682 2.263572 15 6 0 0.325734 0.784753 -0.997922 16 6 0 1.569483 0.940606 -0.162216 17 6 0 1.170252 -1.303208 -0.319352 18 6 0 0.161733 -0.622221 -1.143463 19 8 0 2.023272 -0.324471 0.244967 20 8 0 1.417440 -2.461837 -0.023389 21 8 0 2.242220 1.896712 0.186147 22 1 0 0.170789 1.482492 -1.839165 23 1 0 -0.382144 -1.138281 -1.930531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267124 0.9094070 0.6988530 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.8214431477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997696 -0.027279 0.015386 0.060183 Ang= -7.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.433911950416E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038658778 0.029033513 -0.007585061 2 6 0.015126995 -0.023054269 -0.004999453 3 6 -0.022092723 -0.013135421 -0.013981859 4 6 -0.034125259 -0.005892688 -0.005777273 5 1 0.002309282 0.003049082 -0.000212198 6 1 0.000903595 0.000775855 0.001030513 7 1 0.000936516 -0.000396909 0.000360266 8 1 0.005716354 -0.004248022 0.004450791 9 6 0.004692645 0.001619554 0.005806031 10 1 -0.002317845 0.009575060 -0.002750894 11 1 -0.000959070 -0.002147210 0.002822604 12 6 -0.000513115 -0.002616263 0.000340776 13 1 0.000141134 -0.002092747 0.000947519 14 1 0.002015148 0.001111794 -0.002213240 15 6 0.005207501 -0.017363187 0.025118822 16 6 -0.014551949 -0.000031076 -0.006393756 17 6 0.001872245 -0.005547587 -0.008494342 18 6 0.006563034 0.036732822 0.012586398 19 8 0.001026407 -0.002604749 0.002882083 20 8 -0.001689230 0.001325339 0.001739936 21 8 0.001343352 -0.001181360 0.001779826 22 1 -0.005883406 -0.001030658 -0.002823311 23 1 -0.004380388 -0.001880872 -0.004634178 ------------------------------------------------------------------- Cartesian Forces: Max 0.038658778 RMS 0.011128051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025233066 RMS 0.007439311 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12237 -0.02229 0.00381 0.00719 0.01025 Eigenvalues --- 0.01070 0.01284 0.01849 0.01877 0.02026 Eigenvalues --- 0.02383 0.02535 0.02661 0.02877 0.03239 Eigenvalues --- 0.03389 0.03563 0.03686 0.03837 0.04207 Eigenvalues --- 0.04558 0.04689 0.05306 0.06090 0.06249 Eigenvalues --- 0.08155 0.08861 0.09372 0.09636 0.09850 Eigenvalues --- 0.10412 0.10815 0.11337 0.12322 0.15134 Eigenvalues --- 0.16106 0.17205 0.20338 0.24213 0.28009 Eigenvalues --- 0.29759 0.31087 0.31507 0.32191 0.33376 Eigenvalues --- 0.34653 0.35361 0.35755 0.35891 0.36529 Eigenvalues --- 0.36918 0.37842 0.39214 0.41235 0.42314 Eigenvalues --- 0.48002 0.49851 0.51391 0.67892 0.73100 Eigenvalues --- 0.79538 1.17571 1.18779 Eigenvectors required to have negative eigenvalues: R10 D62 D56 D6 D57 1 0.46358 0.20925 -0.20017 0.19825 -0.19746 D8 D15 D60 D23 D29 1 0.17572 -0.16577 -0.16224 0.15489 0.15069 RFO step: Lambda0=3.479681972D-03 Lambda=-2.92969884D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.07597171 RMS(Int)= 0.00171577 Iteration 2 RMS(Cart)= 0.00254761 RMS(Int)= 0.00064483 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00064482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 -0.02134 0.00000 -0.01282 -0.01314 2.62411 R2 2.66800 0.02008 0.00000 0.01259 0.01268 2.68067 R3 2.07668 0.00049 0.00000 -0.00146 -0.00146 2.07522 R4 2.62133 0.02523 0.00000 -0.00584 -0.00625 2.61508 R5 2.07635 0.00005 0.00000 0.00454 0.00454 2.08089 R6 2.09362 0.00480 0.00000 0.00708 0.00708 2.10070 R7 2.82920 0.01672 0.00000 0.02008 0.02061 2.84981 R8 2.07726 0.00203 0.00000 0.00185 0.00185 2.07911 R9 2.79906 0.00241 0.00000 -0.00839 -0.00778 2.79128 R10 4.41579 0.00137 0.00000 0.19624 0.19613 4.61192 R11 2.11898 0.00593 0.00000 0.00848 0.00914 2.12812 R12 2.12974 0.00023 0.00000 -0.00100 -0.00100 2.12875 R13 2.86225 0.01504 0.00000 0.01545 0.01577 2.87801 R14 4.77425 -0.01168 0.00000 -0.13101 -0.13124 4.64301 R15 2.12654 0.00101 0.00000 0.00078 0.00078 2.12732 R16 2.12177 -0.00036 0.00000 -0.00121 -0.00121 2.12055 R17 2.84691 0.00285 0.00000 0.01203 0.01192 2.85883 R18 2.69089 0.02203 0.00000 0.00405 0.00413 2.69502 R19 2.08602 0.00068 0.00000 0.00622 0.00622 2.09224 R20 2.65380 -0.00738 0.00000 -0.01544 -0.01556 2.63824 R21 2.30521 0.00135 0.00000 -0.00023 -0.00023 2.30498 R22 2.77733 -0.00376 0.00000 -0.00740 -0.00810 2.76923 R23 2.67516 0.00274 0.00000 0.00776 0.00778 2.68294 R24 2.30757 0.00240 0.00000 0.00273 0.00273 2.31030 R25 2.05416 0.00108 0.00000 -0.00485 -0.00485 2.04931 A1 2.06738 -0.00873 0.00000 -0.03011 -0.03022 2.03716 A2 2.10311 0.00469 0.00000 0.01269 0.01233 2.11543 A3 2.10082 0.00338 0.00000 0.00987 0.00926 2.11008 A4 2.04228 0.01678 0.00000 0.03712 0.03647 2.07876 A5 2.10516 -0.00795 0.00000 -0.01600 -0.01561 2.08954 A6 2.12349 -0.00796 0.00000 -0.01850 -0.01828 2.10521 A7 2.05662 0.00244 0.00000 -0.00390 -0.00681 2.04981 A8 2.06767 -0.00794 0.00000 -0.03365 -0.03486 2.03281 A9 1.98158 0.00047 0.00000 -0.02021 -0.02135 1.96023 A10 2.12307 -0.00522 0.00000 -0.02221 -0.02195 2.10113 A11 2.12351 -0.00406 0.00000 0.01127 0.01127 2.13478 A12 1.47543 0.02440 0.00000 0.04614 0.04670 1.52213 A13 2.02072 0.00732 0.00000 0.01758 0.01658 2.03730 A14 1.71962 -0.00748 0.00000 -0.02170 -0.02143 1.69819 A15 1.69077 -0.00852 0.00000 -0.06282 -0.06259 1.62818 A16 1.97390 -0.00304 0.00000 -0.01303 -0.01137 1.96253 A17 1.83851 0.00778 0.00000 0.03023 0.02995 1.86846 A18 1.99568 -0.01316 0.00000 -0.03294 -0.03378 1.96191 A19 1.87700 -0.00819 0.00000 -0.02999 -0.03035 1.84665 A20 1.83670 0.01817 0.00000 0.04240 0.04160 1.87830 A21 1.94078 -0.00214 0.00000 0.00127 0.00265 1.94343 A22 1.81155 0.00882 0.00000 0.07964 0.08049 1.89204 A23 1.96238 0.01192 0.00000 0.02641 0.02560 1.98798 A24 1.90950 0.00071 0.00000 -0.00365 -0.00362 1.90588 A25 1.91285 -0.00935 0.00000 -0.02358 -0.02310 1.88975 A26 1.89130 -0.00178 0.00000 -0.00456 -0.00493 1.88637 A27 1.93808 -0.00386 0.00000 -0.00794 -0.00701 1.93108 A28 1.84579 0.00192 0.00000 0.01274 0.01258 1.85838 A29 1.82761 0.00233 0.00000 0.00580 0.00574 1.83335 A30 2.06376 -0.00488 0.00000 -0.01667 -0.01671 2.04705 A31 2.12997 -0.00110 0.00000 -0.01594 -0.01637 2.11360 A32 1.91179 -0.00131 0.00000 -0.00182 -0.00199 1.90980 A33 2.33893 0.00008 0.00000 -0.00757 -0.00750 2.33143 A34 2.03203 0.00129 0.00000 0.00907 0.00914 2.04117 A35 1.63353 -0.00847 0.00000 -0.00445 -0.00572 1.62781 A36 1.59390 0.00053 0.00000 -0.01207 -0.01131 1.58259 A37 1.48818 0.00617 0.00000 0.01806 0.01869 1.50687 A38 1.89301 0.00661 0.00000 0.01232 0.01236 1.90537 A39 2.36664 -0.00060 0.00000 0.00178 0.00178 2.36842 A40 2.02351 -0.00602 0.00000 -0.01405 -0.01411 2.00939 A41 1.83233 0.00340 0.00000 0.00495 0.00538 1.83771 A42 1.72130 0.00943 0.00000 0.00190 0.00102 1.72231 A43 1.45036 -0.00496 0.00000 -0.05940 -0.05874 1.39162 A44 1.89809 -0.01038 0.00000 -0.01235 -0.01232 1.88577 A45 2.21520 0.00826 0.00000 0.02805 0.02714 2.24234 A46 2.12865 0.00033 0.00000 0.00259 0.00151 2.13017 A47 1.88865 0.00272 0.00000 -0.00378 -0.00381 1.88483 D1 0.05789 0.00941 0.00000 0.05983 0.05982 0.11771 D2 -2.91892 0.00430 0.00000 0.04403 0.04307 -2.87585 D3 3.03509 0.00513 0.00000 0.00888 0.00984 3.04493 D4 0.05828 0.00002 0.00000 -0.00693 -0.00691 0.05137 D5 3.12314 0.00182 0.00000 0.03877 0.04004 -3.12000 D6 -0.66193 -0.00606 0.00000 -0.06117 -0.05935 -0.72127 D7 0.14572 0.00597 0.00000 0.08938 0.08954 0.23526 D8 2.64384 -0.00191 0.00000 -0.01057 -0.00984 2.63399 D9 -2.80203 -0.00836 0.00000 0.00474 0.00334 -2.79869 D10 0.53819 0.00292 0.00000 -0.03828 -0.03897 0.49922 D11 -1.11496 -0.00215 0.00000 0.00790 0.00624 -1.10872 D12 0.17292 -0.00316 0.00000 0.02106 0.02058 0.19350 D13 -2.77004 0.00812 0.00000 -0.02197 -0.02173 -2.79177 D14 1.86000 0.00305 0.00000 0.02421 0.02348 1.88348 D15 0.64498 0.00138 0.00000 0.07037 0.07099 0.71597 D16 2.74728 0.00738 0.00000 0.07932 0.07908 2.82636 D17 -1.51947 0.00484 0.00000 0.07934 0.07935 -1.44012 D18 -3.11375 -0.00531 0.00000 -0.01941 -0.01796 -3.13170 D19 -1.01145 0.00069 0.00000 -0.01046 -0.00986 -1.02131 D20 1.00498 -0.00184 0.00000 -0.01044 -0.00959 0.99539 D21 -2.60650 -0.01770 0.00000 0.02837 0.02805 -2.57845 D22 1.63150 -0.01103 0.00000 0.05273 0.05242 1.68392 D23 -0.50458 -0.00581 0.00000 0.04984 0.04914 -0.45543 D24 0.72275 -0.00578 0.00000 -0.00801 -0.00866 0.71409 D25 -1.32244 0.00089 0.00000 0.01635 0.01571 -1.30673 D26 2.82467 0.00611 0.00000 0.01346 0.01243 2.83710 D27 -1.07404 0.00545 0.00000 0.04537 0.04507 -1.02897 D28 -3.11923 0.01212 0.00000 0.06973 0.06944 -3.04979 D29 1.02788 0.01734 0.00000 0.06684 0.06616 1.09404 D30 1.02854 0.01016 0.00000 0.02631 0.02586 1.05441 D31 2.98610 0.00328 0.00000 0.01511 0.01449 3.00060 D32 -1.17829 0.00264 0.00000 0.01147 0.01087 -1.16742 D33 -3.13867 0.00790 0.00000 0.00971 0.00928 -3.12939 D34 -1.18110 0.00103 0.00000 -0.00149 -0.00210 -1.18320 D35 0.93769 0.00038 0.00000 -0.00513 -0.00572 0.93197 D36 -1.08873 0.01189 0.00000 0.00870 0.00987 -1.07886 D37 0.86883 0.00502 0.00000 -0.00251 -0.00150 0.86733 D38 2.98762 0.00438 0.00000 -0.00615 -0.00512 2.98250 D39 0.82474 0.00127 0.00000 0.02628 0.02631 0.85105 D40 2.84717 0.00394 0.00000 0.03714 0.03779 2.88496 D41 -1.36553 0.00676 0.00000 0.04569 0.04662 -1.31891 D42 -0.08352 0.00730 0.00000 -0.05740 -0.05803 -0.14154 D43 -2.19628 0.00005 0.00000 -0.06652 -0.06651 -2.26279 D44 2.06688 0.00092 0.00000 -0.07481 -0.07491 1.99197 D45 2.09314 0.00837 0.00000 -0.06389 -0.06435 2.02879 D46 -0.01963 0.00112 0.00000 -0.07301 -0.07283 -0.09246 D47 -2.03966 0.00199 0.00000 -0.08130 -0.08123 -2.12089 D48 -2.16284 0.00793 0.00000 -0.07469 -0.07518 -2.23803 D49 2.00758 0.00067 0.00000 -0.08381 -0.08366 1.92391 D50 -0.01245 0.00155 0.00000 -0.09210 -0.09207 -0.10452 D51 -0.08440 0.00241 0.00000 0.01001 0.01016 -0.07424 D52 1.81089 0.00870 0.00000 0.02127 0.02155 1.83244 D53 -2.44912 0.00252 0.00000 0.00788 0.00793 -2.44120 D54 -0.08549 -0.00231 0.00000 -0.00883 -0.00918 -0.09466 D55 3.02206 0.00031 0.00000 -0.02067 -0.02060 3.00146 D56 -2.52528 0.00181 0.00000 0.02648 0.02604 -2.49924 D57 0.58227 0.00443 0.00000 0.01464 0.01461 0.59688 D58 1.92834 0.00790 0.00000 -0.00308 -0.00375 1.92459 D59 0.09992 -0.00028 0.00000 -0.00277 -0.00260 0.09733 D60 -2.73847 0.00661 0.00000 -0.06726 -0.06801 -2.80648 D61 -1.94868 0.00174 0.00000 -0.03995 -0.04029 -1.98898 D62 2.50608 -0.00643 0.00000 -0.03964 -0.03914 2.46694 D63 -0.33231 0.00046 0.00000 -0.10413 -0.10456 -0.43687 D64 0.03594 0.00378 0.00000 0.01627 0.01655 0.05250 D65 -3.07830 0.00169 0.00000 0.02611 0.02616 -3.05215 D66 -0.37167 -0.00401 0.00000 -0.00355 -0.00337 -0.37504 D67 1.53296 0.00070 0.00000 -0.00080 -0.00050 1.53245 D68 -1.89384 -0.00400 0.00000 0.06534 0.06539 -1.82846 D69 -1.98786 -0.00223 0.00000 0.00974 0.00967 -1.97819 D70 -0.08324 0.00247 0.00000 0.01249 0.01254 -0.07070 D71 2.77315 -0.00222 0.00000 0.07864 0.07843 2.85158 D72 1.14507 -0.00382 0.00000 0.01774 0.01755 1.16262 D73 3.04970 0.00088 0.00000 0.02049 0.02041 3.07011 D74 -0.37710 -0.00381 0.00000 0.08663 0.08630 -0.29080 D75 -1.61761 0.00517 0.00000 -0.00924 -0.00835 -1.62596 D76 0.02709 -0.00328 0.00000 -0.01740 -0.01777 0.00932 D77 -3.10777 -0.00205 0.00000 -0.02369 -0.02390 -3.13167 Item Value Threshold Converged? Maximum Force 0.025233 0.000450 NO RMS Force 0.007439 0.000300 NO Maximum Displacement 0.312273 0.001800 NO RMS Displacement 0.076832 0.001200 NO Predicted change in Energy=-1.280230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.345106 -0.255693 -0.715469 2 6 0 2.178994 1.122539 -0.749417 3 6 0 1.427897 -0.989295 0.080045 4 6 0 1.243437 1.708504 0.085084 5 1 0 0.858855 2.716423 -0.130951 6 1 0 2.684251 1.714306 -1.528570 7 1 0 3.011110 -0.766125 -1.423880 8 1 0 1.562707 -2.091473 0.132707 9 6 0 0.863673 1.116866 1.384125 10 1 0 -0.211440 1.319614 1.651052 11 1 0 1.478586 1.632748 2.174513 12 6 0 1.070385 -0.391645 1.417666 13 1 0 0.121145 -0.866096 1.793301 14 1 0 1.874521 -0.664535 2.151229 15 6 0 -0.121116 -0.915000 -0.954768 16 6 0 -1.208794 -1.467782 -0.060317 17 6 0 -1.611014 0.762645 -0.290009 18 6 0 -0.457051 0.458514 -1.140489 19 8 0 -2.048324 -0.428954 0.346030 20 8 0 -2.254928 1.764669 -0.014383 21 8 0 -1.497575 -2.591408 0.316302 22 1 0 0.204983 -1.544080 -1.805497 23 1 0 -0.119213 1.136844 -1.916220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388621 0.000000 3 C 1.418551 2.389978 0.000000 4 C 2.390111 1.383840 2.704103 0.000000 5 H 3.374030 2.160031 3.755087 1.100216 0.000000 6 H 2.158019 1.101159 3.387555 2.163298 2.507917 7 H 1.098157 2.171260 2.195031 3.394912 4.293252 8 H 2.168327 3.389370 1.111640 3.813664 4.866291 9 C 2.913221 2.506412 2.540647 1.477080 2.203194 10 H 3.823341 3.393415 3.238294 2.172593 2.504425 11 H 3.559363 3.049632 3.356259 2.103984 2.621752 12 C 2.488707 2.866708 1.508055 2.493261 3.478944 13 H 3.407715 3.828162 2.158245 3.287265 4.132966 14 H 2.933695 3.420539 2.143536 3.209134 4.203665 15 C 2.564020 3.079649 1.864349 3.134657 3.850488 16 C 3.811639 4.319923 2.683430 4.015393 4.667734 17 C 4.107178 3.834676 3.527211 3.030385 3.153221 18 C 2.922810 2.746379 2.671869 2.440525 2.801594 19 O 4.523166 4.634366 3.531125 3.933512 4.309594 20 O 5.072839 4.540074 4.599612 3.500230 3.258078 21 O 4.613709 5.333509 3.343796 5.104493 5.824592 22 H 2.725478 3.481793 2.314860 3.902818 4.624234 23 H 3.074708 2.577477 3.301377 2.487736 2.576601 6 7 8 9 10 6 H 0.000000 7 H 2.504064 0.000000 8 H 4.301356 2.505471 0.000000 9 C 3.486435 4.005251 3.513991 0.000000 10 H 4.318657 4.918368 4.133821 1.126155 0.000000 11 H 3.895267 4.588209 4.248043 1.126484 1.796733 12 C 3.964833 3.461363 2.186988 1.522977 2.150802 13 H 4.925730 4.325754 2.517383 2.156597 2.215440 14 H 4.455948 3.752807 2.491547 2.187156 2.922029 15 C 3.887491 3.170658 2.324210 3.250955 3.433942 16 C 5.238058 4.489902 2.847362 3.614131 3.419514 17 C 4.570447 4.998683 4.289194 3.008699 2.456978 18 C 3.405201 3.688928 3.493263 2.924280 2.931640 19 O 5.523129 5.370674 3.981083 3.456433 2.852142 20 O 5.166313 6.010221 5.428241 3.478670 2.673498 21 O 6.279363 5.166056 3.106279 4.524050 4.328023 22 H 4.103723 2.936869 2.428928 4.205733 4.507979 23 H 2.888451 3.696298 4.177199 3.443652 3.573141 11 12 13 14 15 11 H 0.000000 12 C 2.199458 0.000000 13 H 2.869179 1.125727 0.000000 14 H 2.331269 1.122149 1.800851 0.000000 15 C 4.340791 2.705923 2.759160 3.700340 0.000000 16 C 4.672234 2.921843 2.359378 3.878528 1.512830 17 C 4.046798 3.382077 3.161227 4.488367 2.340127 18 C 4.014318 3.098385 3.270478 4.187227 1.426144 19 O 4.475831 3.297900 2.644292 4.324691 2.375383 20 O 4.329872 4.214044 3.979242 5.257685 3.552197 21 O 5.491263 3.556174 2.788992 4.295442 2.514080 22 H 5.249265 3.530695 3.663064 4.383678 1.107168 23 H 4.419613 3.855674 4.222569 4.874842 2.265935 16 17 18 19 20 16 C 0.000000 17 C 2.278013 0.000000 18 C 2.332918 1.465415 0.000000 19 O 1.396098 1.419752 2.351486 0.000000 20 O 3.397829 1.222558 2.491288 2.232614 0.000000 21 O 1.219742 3.410301 3.536517 2.231684 4.433772 22 H 2.247274 3.303865 2.211540 3.309073 4.495227 23 H 3.378704 2.238315 1.084447 3.360203 2.927871 21 22 23 21 O 0.000000 22 H 2.915069 0.000000 23 H 4.558936 2.702724 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 -2.150832 1.027261 -0.655365 2 6 0 -2.464355 -0.325481 -0.663111 3 6 0 -1.010552 1.413443 0.094910 4 6 0 -1.753868 -1.185785 0.155486 5 1 0 -1.742865 -2.266720 -0.049289 6 1 0 -3.168695 -0.718372 -1.412840 7 1 0 -2.629075 1.726161 -1.354486 8 1 0 -0.760746 2.496186 0.126660 9 6 0 -1.148557 -0.744614 1.428565 10 1 0 -0.197370 -1.298324 1.667043 11 1 0 -1.872948 -1.011678 2.248869 12 6 0 -0.828927 0.744435 1.434190 13 1 0 0.238077 0.871469 1.769788 14 1 0 -1.465151 1.282776 2.185606 15 6 0 0.382200 0.804951 -0.984803 16 6 0 1.624837 0.964172 -0.136772 17 6 0 1.236446 -1.272326 -0.328010 18 6 0 0.224342 -0.602827 -1.149508 19 8 0 2.075568 -0.293902 0.267184 20 8 0 1.511087 -2.430632 -0.049537 21 8 0 2.291818 1.926416 0.205271 22 1 0 0.258526 1.498135 -1.839216 23 1 0 -0.351955 -1.134062 -1.898972 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2406172 0.8608656 0.6657085 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1193255914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.002107 -0.001391 -0.012910 Ang= 1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.446655567226E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002277660 0.004138700 -0.004611290 2 6 0.009718800 -0.003694903 -0.006330506 3 6 -0.013972822 -0.010003295 0.000711078 4 6 -0.026115638 -0.003799782 -0.009018408 5 1 0.001748533 0.002665779 0.001436921 6 1 0.000879505 0.001118534 0.001047324 7 1 0.001105950 -0.000437013 0.001027658 8 1 0.000643672 0.000209344 -0.000236081 9 6 0.003224236 -0.004908849 0.003039012 10 1 0.000288799 0.004540228 -0.003029549 11 1 0.000734670 -0.002615661 0.001014786 12 6 -0.002949651 -0.001516937 -0.000185236 13 1 0.001538574 -0.001367745 0.001180516 14 1 0.001236383 0.001485799 -0.000676194 15 6 0.017369840 -0.000821612 0.007543497 16 6 0.002270491 0.000045657 -0.005976227 17 6 -0.002784642 -0.000102305 -0.002905885 18 6 0.010453544 0.015648323 0.013920990 19 8 -0.000632838 0.001977200 0.001141763 20 8 -0.000011588 0.000059777 0.000689657 21 8 0.001046435 -0.001342006 0.001798935 22 1 -0.001558342 0.000604085 0.002834109 23 1 -0.001956249 -0.001883316 -0.004416869 ------------------------------------------------------------------- Cartesian Forces: Max 0.026115638 RMS 0.005898693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029268111 RMS 0.004300601 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11648 -0.02617 0.00383 0.00702 0.00991 Eigenvalues --- 0.01078 0.01324 0.01814 0.01868 0.02019 Eigenvalues --- 0.02367 0.02596 0.02660 0.02859 0.03238 Eigenvalues --- 0.03424 0.03553 0.03682 0.03980 0.04211 Eigenvalues --- 0.04545 0.04687 0.05294 0.05986 0.06267 Eigenvalues --- 0.08147 0.08693 0.09172 0.09580 0.09859 Eigenvalues --- 0.10595 0.11198 0.11384 0.12798 0.15141 Eigenvalues --- 0.16102 0.17158 0.22632 0.24227 0.28937 Eigenvalues --- 0.30430 0.31066 0.31583 0.32282 0.33724 Eigenvalues --- 0.34724 0.35512 0.35748 0.35916 0.36529 Eigenvalues --- 0.36918 0.38141 0.39616 0.41234 0.42715 Eigenvalues --- 0.48369 0.50061 0.55772 0.68678 0.73427 Eigenvalues --- 0.80081 1.17576 1.18779 Eigenvectors required to have negative eigenvalues: R10 D62 D6 D56 D57 1 0.39067 0.22940 0.22221 -0.21915 -0.20847 D15 D8 D16 D17 D61 1 -0.19346 0.18240 -0.16369 -0.16302 0.15645 RFO step: Lambda0=4.080728208D-03 Lambda=-2.79879186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.09459687 RMS(Int)= 0.00288926 Iteration 2 RMS(Cart)= 0.00401089 RMS(Int)= 0.00077549 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00077547 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62411 0.00284 0.00000 0.01121 0.01146 2.63558 R2 2.68067 0.00966 0.00000 0.00524 0.00525 2.68592 R3 2.07522 0.00021 0.00000 0.00253 0.00253 2.07774 R4 2.61508 0.00835 0.00000 0.00434 0.00452 2.61960 R5 2.08089 0.00026 0.00000 0.00062 0.00062 2.08151 R6 2.10070 -0.00014 0.00000 -0.00174 -0.00174 2.09895 R7 2.84981 0.00127 0.00000 0.00398 0.00410 2.85391 R8 2.07911 0.00155 0.00000 0.00175 0.00175 2.08086 R9 2.79128 0.00184 0.00000 0.00431 0.00519 2.79647 R10 4.61192 -0.02927 0.00000 0.06344 0.06301 4.67493 R11 2.12812 -0.00002 0.00000 0.00418 0.00418 2.13230 R12 2.12875 -0.00008 0.00000 -0.00017 -0.00017 2.12858 R13 2.87801 0.00266 0.00000 0.00711 0.00683 2.88484 R14 4.64301 -0.00148 0.00000 -0.19877 -0.19886 4.44415 R15 2.12732 -0.00033 0.00000 -0.00204 -0.00204 2.12528 R16 2.12055 0.00008 0.00000 0.00322 0.00322 2.12378 R17 2.85883 -0.00182 0.00000 -0.00299 -0.00312 2.85571 R18 2.69502 0.00324 0.00000 -0.00110 -0.00099 2.69404 R19 2.09224 -0.00298 0.00000 -0.01016 -0.01016 2.08208 R20 2.63824 0.00475 0.00000 0.00401 0.00378 2.64202 R21 2.30498 0.00154 0.00000 0.00211 0.00211 2.30709 R22 2.76923 -0.00238 0.00000 -0.00734 -0.00735 2.76188 R23 2.68294 -0.00035 0.00000 0.00153 0.00155 2.68449 R24 2.31030 0.00021 0.00000 0.00079 0.00079 2.31108 R25 2.04931 0.00137 0.00000 0.00012 0.00012 2.04943 A1 2.03716 0.00458 0.00000 0.02865 0.02864 2.06580 A2 2.11543 -0.00175 0.00000 -0.01574 -0.01579 2.09965 A3 2.11008 -0.00261 0.00000 -0.01145 -0.01137 2.09871 A4 2.07876 -0.00431 0.00000 0.01075 0.01084 2.08960 A5 2.08954 0.00255 0.00000 -0.00415 -0.00413 2.08542 A6 2.10521 0.00147 0.00000 -0.00559 -0.00571 2.09950 A7 2.04981 0.00058 0.00000 0.00233 0.00251 2.05232 A8 2.03281 -0.00403 0.00000 -0.02933 -0.02989 2.00292 A9 1.96023 0.00181 0.00000 0.00935 0.00926 1.96949 A10 2.10113 0.00164 0.00000 0.00416 0.00440 2.10552 A11 2.13478 -0.00086 0.00000 -0.00151 -0.00489 2.12990 A12 1.52213 -0.00924 0.00000 -0.04126 -0.04109 1.48104 A13 2.03730 -0.00063 0.00000 0.00634 0.00743 2.04472 A14 1.69819 0.00883 0.00000 0.04274 0.04192 1.74011 A15 1.62818 -0.00019 0.00000 -0.05914 -0.05850 1.56968 A16 1.96253 0.00117 0.00000 -0.02038 -0.01854 1.94399 A17 1.86846 -0.00227 0.00000 0.01257 0.01197 1.88044 A18 1.96191 0.00278 0.00000 0.01460 0.01372 1.97563 A19 1.84665 0.00197 0.00000 -0.01497 -0.01486 1.83179 A20 1.87830 -0.00544 0.00000 0.01553 0.01438 1.89269 A21 1.94343 0.00191 0.00000 -0.00989 -0.00921 1.93422 A22 1.89204 -0.00843 0.00000 0.05894 0.05805 1.95009 A23 1.98798 0.00018 0.00000 0.01665 0.01559 2.00356 A24 1.90588 -0.00231 0.00000 -0.00250 -0.00271 1.90316 A25 1.88975 0.00205 0.00000 -0.02008 -0.01969 1.87006 A26 1.88637 0.00128 0.00000 0.01806 0.01831 1.90467 A27 1.93108 -0.00118 0.00000 -0.02380 -0.02359 1.90749 A28 1.85838 -0.00010 0.00000 0.01189 0.01190 1.87028 A29 1.83335 -0.00267 0.00000 0.00301 0.00311 1.83646 A30 2.04705 -0.00088 0.00000 -0.01921 -0.01979 2.02726 A31 2.11360 0.00190 0.00000 0.03496 0.03505 2.14865 A32 1.90980 0.00117 0.00000 0.00060 0.00047 1.91027 A33 2.33143 -0.00100 0.00000 -0.00053 -0.00056 2.33087 A34 2.04117 -0.00008 0.00000 0.00072 0.00068 2.04185 A35 1.62781 -0.00204 0.00000 -0.00421 -0.00466 1.62315 A36 1.58259 -0.00658 0.00000 -0.08994 -0.08947 1.49312 A37 1.50687 0.00519 0.00000 0.05993 0.06003 1.56690 A38 1.90537 -0.00054 0.00000 0.00670 0.00662 1.91199 A39 2.36842 -0.00130 0.00000 -0.00479 -0.00540 2.36303 A40 2.00939 0.00184 0.00000 -0.00192 -0.00133 2.00807 A41 1.83771 -0.01222 0.00000 -0.10846 -0.10828 1.72943 A42 1.72231 0.00486 0.00000 0.02033 0.01848 1.74079 A43 1.39162 0.00380 0.00000 -0.01487 -0.01436 1.37726 A44 1.88577 0.00261 0.00000 -0.00243 -0.00265 1.88312 A45 2.24234 -0.00190 0.00000 0.00285 -0.00195 2.24039 A46 2.13017 0.00007 0.00000 0.02587 0.02392 2.15409 A47 1.88483 -0.00089 0.00000 -0.00613 -0.00600 1.87883 D1 0.11771 -0.00101 0.00000 0.00024 -0.00018 0.11752 D2 -2.87585 0.00110 0.00000 -0.00698 -0.00753 -2.88338 D3 3.04493 -0.00023 0.00000 0.00658 0.00638 3.05131 D4 0.05137 0.00188 0.00000 -0.00063 -0.00096 0.05041 D5 -3.12000 0.00086 0.00000 0.05080 0.05078 -3.06922 D6 -0.72127 -0.00054 0.00000 0.03151 0.03150 -0.68977 D7 0.23526 -0.00003 0.00000 0.04507 0.04480 0.28006 D8 2.63399 -0.00143 0.00000 0.02578 0.02552 2.65951 D9 -2.79869 0.00262 0.00000 -0.00358 -0.00382 -2.80251 D10 0.49922 0.00145 0.00000 -0.07406 -0.07399 0.42524 D11 -1.10872 0.00749 0.00000 0.02194 0.02083 -1.08789 D12 0.19350 0.00057 0.00000 0.00384 0.00374 0.19724 D13 -2.79177 -0.00060 0.00000 -0.06664 -0.06643 -2.85820 D14 1.88348 0.00544 0.00000 0.02936 0.02839 1.91186 D15 0.71597 0.00141 0.00000 0.01754 0.01740 0.73337 D16 2.82636 0.00150 0.00000 0.05007 0.04985 2.87621 D17 -1.44012 0.00127 0.00000 0.05191 0.05189 -1.38823 D18 -3.13170 -0.00027 0.00000 -0.00261 -0.00273 -3.13443 D19 -1.02131 -0.00018 0.00000 0.02992 0.02972 -0.99160 D20 0.99539 -0.00041 0.00000 0.03176 0.03176 1.02715 D21 -2.57845 0.00367 0.00000 0.10355 0.10402 -2.47443 D22 1.68392 0.00203 0.00000 0.12504 0.12475 1.80867 D23 -0.45543 -0.00054 0.00000 0.11963 0.11914 -0.33629 D24 0.71409 0.00234 0.00000 0.03565 0.03638 0.75046 D25 -1.30673 0.00071 0.00000 0.05714 0.05711 -1.24962 D26 2.83710 -0.00186 0.00000 0.05173 0.05150 2.88861 D27 -1.02897 -0.00743 0.00000 0.01729 0.01870 -1.01028 D28 -3.04979 -0.00906 0.00000 0.03877 0.03943 -3.01035 D29 1.09404 -0.01163 0.00000 0.03337 0.03383 1.12787 D30 1.05441 -0.00204 0.00000 -0.01923 -0.01747 1.03694 D31 3.00060 -0.00084 0.00000 -0.04412 -0.04256 2.95804 D32 -1.16742 -0.00108 0.00000 -0.02123 -0.02145 -1.18887 D33 -3.12939 -0.00132 0.00000 -0.01920 -0.01818 3.13561 D34 -1.18320 -0.00012 0.00000 -0.04409 -0.04327 -1.22647 D35 0.93197 -0.00037 0.00000 -0.02119 -0.02216 0.90981 D36 -1.07886 -0.00084 0.00000 -0.01744 -0.01675 -1.09561 D37 0.86733 0.00036 0.00000 -0.04234 -0.04184 0.82549 D38 2.98250 0.00012 0.00000 -0.01944 -0.02073 2.96177 D39 0.85105 0.00403 0.00000 0.07054 0.07120 0.92225 D40 2.88496 0.00310 0.00000 0.06596 0.06735 2.95231 D41 -1.31891 0.00362 0.00000 0.05444 0.05598 -1.26293 D42 -0.14154 -0.00297 0.00000 -0.09223 -0.09298 -0.23452 D43 -2.26279 -0.00106 0.00000 -0.11295 -0.11376 -2.37655 D44 1.99197 -0.00105 0.00000 -0.12465 -0.12541 1.86655 D45 2.02879 -0.00352 0.00000 -0.09728 -0.09689 1.93190 D46 -0.09246 -0.00162 0.00000 -0.11799 -0.11767 -0.21012 D47 -2.12089 -0.00160 0.00000 -0.12969 -0.12932 -2.25021 D48 -2.23803 -0.00331 0.00000 -0.11150 -0.11139 -2.34941 D49 1.92391 -0.00141 0.00000 -0.13222 -0.13216 1.79175 D50 -0.10452 -0.00139 0.00000 -0.14391 -0.14382 -0.24833 D51 -0.07424 -0.00527 0.00000 -0.07162 -0.07198 -0.14622 D52 1.83244 -0.00630 0.00000 -0.07085 -0.06942 1.76301 D53 -2.44120 -0.00411 0.00000 -0.06793 -0.06916 -2.51035 D54 -0.09466 -0.00212 0.00000 0.01016 0.01014 -0.08453 D55 3.00146 0.00055 0.00000 0.03277 0.03264 3.03410 D56 -2.49924 -0.00126 0.00000 -0.02633 -0.02598 -2.52522 D57 0.59688 0.00141 0.00000 -0.00372 -0.00348 0.59340 D58 1.92459 0.00440 0.00000 -0.03990 -0.04002 1.88457 D59 0.09733 0.00301 0.00000 -0.01735 -0.01737 0.07996 D60 -2.80648 -0.00079 0.00000 -0.14421 -0.14342 -2.94990 D61 -1.98898 0.00192 0.00000 -0.03093 -0.03103 -2.02001 D62 2.46694 0.00053 0.00000 -0.00838 -0.00837 2.45856 D63 -0.43687 -0.00327 0.00000 -0.13524 -0.13443 -0.57130 D64 0.05250 0.00064 0.00000 0.00122 0.00127 0.05377 D65 -3.05215 -0.00150 0.00000 -0.01712 -0.01699 -3.06914 D66 -0.37504 0.00005 0.00000 0.03313 0.03385 -0.34118 D67 1.53245 -0.01058 0.00000 -0.07737 -0.07708 1.45537 D68 -1.82846 -0.00743 0.00000 0.03619 0.03730 -1.79115 D69 -1.97819 0.00777 0.00000 0.12956 0.13010 -1.84809 D70 -0.07070 -0.00285 0.00000 0.01907 0.01917 -0.05153 D71 2.85158 0.00030 0.00000 0.13263 0.13355 2.98513 D72 1.16262 0.00535 0.00000 0.11453 0.11458 1.27720 D73 3.07011 -0.00527 0.00000 0.00403 0.00365 3.07376 D74 -0.29080 -0.00212 0.00000 0.11759 0.11803 -0.17277 D75 -1.62596 0.00583 0.00000 0.02345 0.02410 -1.60186 D76 0.00932 0.00135 0.00000 -0.01219 -0.01230 -0.00299 D77 -3.13167 0.00322 0.00000 -0.00059 -0.00027 -3.13194 Item Value Threshold Converged? Maximum Force 0.029268 0.000450 NO RMS Force 0.004301 0.000300 NO Maximum Displacement 0.517638 0.001800 NO RMS Displacement 0.095095 0.001200 NO Predicted change in Energy=-1.153894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257875 -0.296380 -0.750522 2 6 0 2.167811 1.095393 -0.748162 3 6 0 1.324697 -1.034678 0.026823 4 6 0 1.277443 1.725111 0.107607 5 1 0 0.954972 2.760924 -0.081116 6 1 0 2.704691 1.674732 -1.515890 7 1 0 2.897452 -0.809651 -1.482904 8 1 0 1.451226 -2.137236 0.072106 9 6 0 0.805842 1.088011 1.357241 10 1 0 -0.284065 1.310471 1.546511 11 1 0 1.353996 1.568914 2.215743 12 6 0 0.999001 -0.426258 1.370147 13 1 0 0.070643 -0.912760 1.777951 14 1 0 1.842687 -0.687020 2.065306 15 6 0 -0.026776 -0.826589 -0.919271 16 6 0 -1.044194 -1.404664 0.036944 17 6 0 -1.618898 0.768967 -0.312440 18 6 0 -0.460709 0.508951 -1.165107 19 8 0 -1.951877 -0.408533 0.409114 20 8 0 -2.328365 1.737398 -0.079073 21 8 0 -1.223653 -2.519359 0.501425 22 1 0 0.328863 -1.500021 -1.715482 23 1 0 -0.102462 1.205863 -1.914865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394687 0.000000 3 C 1.421327 2.418398 0.000000 4 C 2.405007 1.386233 2.761375 0.000000 5 H 3.390099 2.165623 3.815094 1.101142 0.000000 6 H 2.161184 1.101489 3.409582 2.162248 2.509961 7 H 1.099494 2.168274 2.191682 3.402818 4.299679 8 H 2.171670 3.411191 1.110718 3.866417 4.925618 9 C 2.909914 2.507536 2.558326 1.479827 2.211278 10 H 3.784149 3.365038 3.224483 2.163487 2.507627 11 H 3.618708 3.109864 3.401606 2.115300 2.618334 12 C 2.469589 2.858107 1.510222 2.509965 3.502318 13 H 3.399571 3.848642 2.157305 3.347354 4.211190 14 H 2.872954 3.346387 2.131805 3.157603 4.157340 15 C 2.351431 2.922244 1.662792 3.044115 3.812686 16 C 3.571002 4.145318 2.397632 3.897497 4.621983 17 C 4.044286 3.825647 3.468859 3.078870 3.262852 18 C 2.865508 2.725230 2.644081 2.473867 2.872380 19 O 4.367991 4.535737 3.357699 3.882248 4.328458 20 O 5.061690 4.590801 4.586991 3.610659 3.439173 21 O 4.316253 5.111744 2.987241 4.942276 5.741702 22 H 2.470018 3.324698 2.060063 3.824256 4.606389 23 H 3.030449 2.554905 3.290435 2.502829 2.626598 6 7 8 9 10 6 H 0.000000 7 H 2.492068 0.000000 8 H 4.315554 2.504417 0.000000 9 C 3.493529 4.005293 3.531333 0.000000 10 H 4.294606 4.877942 4.131802 1.128365 0.000000 11 H 3.969969 4.660452 4.282544 1.126395 1.788269 12 C 3.956356 3.448334 2.194735 1.526594 2.166469 13 H 4.948001 4.316788 2.513018 2.172694 2.263214 14 H 4.375601 3.703695 2.495840 2.174198 2.963476 15 C 3.751463 2.978100 2.210229 3.088924 3.273117 16 C 5.093930 4.266211 2.600965 3.373314 3.198210 17 C 4.578441 4.925386 4.244944 2.961247 2.351745 18 C 3.391438 3.621733 3.491203 2.881267 2.833110 19 O 5.452454 5.220787 3.831853 3.277744 2.651461 20 O 5.234504 5.980582 5.414883 3.508270 2.646498 21 O 6.090307 4.883049 2.735929 4.226628 4.079537 22 H 3.970322 2.669898 2.204816 4.045621 4.349154 23 H 2.873870 3.639831 4.187877 3.397879 3.467715 11 12 13 14 15 11 H 0.000000 12 C 2.195853 0.000000 13 H 2.827961 1.124649 0.000000 14 H 2.313155 1.123854 1.809329 0.000000 15 C 4.180105 2.540456 2.700356 3.524496 0.000000 16 C 4.397801 2.628565 2.125073 3.600465 1.511177 17 C 3.983682 3.333625 3.170566 4.444788 2.334286 18 C 3.980807 3.071300 3.311373 4.143856 1.425622 19 O 4.254762 3.103478 2.493702 4.149607 2.376003 20 O 4.342160 4.225282 4.028290 5.279568 3.546445 21 O 5.128073 3.174261 2.426083 3.899439 2.513237 22 H 5.091541 3.335140 3.551849 4.152950 1.101791 23 H 4.394884 3.829928 4.260918 4.817507 2.264464 16 17 18 19 20 16 C 0.000000 17 C 2.275308 0.000000 18 C 2.333947 1.461523 0.000000 19 O 1.398097 1.420571 2.354470 0.000000 20 O 3.396338 1.222973 2.485296 2.232731 0.000000 21 O 1.220857 3.410525 3.539785 2.234820 4.435916 22 H 2.228313 3.303121 2.227623 3.302579 4.496619 23 H 3.392827 2.249049 1.084511 3.380457 2.933822 21 22 23 21 O 0.000000 22 H 2.892064 0.000000 23 H 4.579608 2.747290 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 -2.128974 0.857277 -0.669128 2 6 0 -2.424791 -0.499758 -0.542245 3 6 0 -0.971126 1.359886 -0.015721 4 6 0 -1.677631 -1.288550 0.318685 5 1 0 -1.667867 -2.384257 0.209853 6 1 0 -3.158430 -0.960634 -1.222426 7 1 0 -2.658136 1.473468 -1.410198 8 1 0 -0.785979 2.453893 -0.066360 9 6 0 -0.953039 -0.718343 1.476146 10 1 0 0.045153 -1.222770 1.625728 11 1 0 -1.543397 -0.961206 2.404187 12 6 0 -0.721181 0.785960 1.358654 13 1 0 0.334012 1.021531 1.668350 14 1 0 -1.403792 1.323624 2.071400 15 6 0 0.192990 0.711649 -1.010457 16 6 0 1.401531 1.050574 -0.168902 17 6 0 1.327917 -1.216686 -0.345359 18 6 0 0.222777 -0.706390 -1.154256 19 8 0 2.026852 -0.129616 0.244377 20 8 0 1.760045 -2.325092 -0.061870 21 8 0 1.916004 2.101508 0.179448 22 1 0 -0.025051 1.396778 -1.845322 23 1 0 -0.370561 -1.328535 -1.815354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394143 0.9233036 0.6986162 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 475.4320280689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998865 0.022573 -0.015920 -0.038809 Ang= 5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.371510481670E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9992 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 0.028924840 0.027070312 -0.009915135 2 6 0.012699748 -0.016642510 -0.005544473 3 6 -0.013738296 0.014653054 0.001900418 4 6 -0.032010664 -0.011381598 -0.009542400 5 1 0.002659322 0.001587587 0.002104741 6 1 0.001332663 0.000540260 0.001413906 7 1 0.001628029 -0.000393138 0.001295220 8 1 0.004588199 -0.003844006 0.003380163 9 6 0.003509667 -0.003446008 0.002708220 10 1 0.001468489 0.002735454 -0.001634191 11 1 0.001570549 -0.002566299 0.000564242 12 6 0.010258245 0.002928916 0.013344053 13 1 0.003867784 0.001685706 0.007127177 14 1 -0.000511077 0.000797084 0.001145437 15 6 0.013051381 -0.033080150 0.013767176 16 6 -0.030288313 -0.004166854 -0.011284549 17 6 -0.002640969 0.000758962 -0.007548741 18 6 0.014390367 0.030369781 0.019150431 19 8 0.000468342 -0.000433034 -0.000642928 20 8 -0.001218199 0.001156307 0.001361174 21 8 -0.000611408 -0.002733506 0.000804171 22 1 -0.014191228 -0.002367653 -0.018197787 23 1 -0.005207470 -0.003228667 -0.005756323 ------------------------------------------------------------------- Cartesian Forces: Max 0.033080150 RMS 0.011404658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036089961 RMS 0.010773456 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11592 -0.04468 0.00402 0.00744 0.00949 Eigenvalues --- 0.01076 0.01279 0.01756 0.01918 0.02041 Eigenvalues --- 0.02367 0.02619 0.02642 0.02894 0.03230 Eigenvalues --- 0.03504 0.03646 0.03707 0.04188 0.04197 Eigenvalues --- 0.04491 0.04839 0.05385 0.06125 0.06298 Eigenvalues --- 0.08281 0.08587 0.09140 0.09578 0.09871 Eigenvalues --- 0.10593 0.11265 0.11536 0.13015 0.15145 Eigenvalues --- 0.16043 0.17207 0.24172 0.27307 0.29637 Eigenvalues --- 0.31055 0.31426 0.31757 0.32760 0.33775 Eigenvalues --- 0.34764 0.35586 0.35796 0.35990 0.36548 Eigenvalues --- 0.36973 0.38250 0.40041 0.41338 0.42627 Eigenvalues --- 0.48551 0.50154 0.61230 0.69075 0.75215 Eigenvalues --- 0.83249 1.17576 1.18801 Eigenvectors required to have negative eigenvalues: R10 D62 D6 D56 D57 1 0.39864 0.22654 0.22468 -0.20949 -0.19653 D15 D8 D16 D17 D61 1 -0.19042 0.17888 -0.15901 -0.15756 0.15705 RFO step: Lambda0=6.706749180D-04 Lambda=-5.71925855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.11901862 RMS(Int)= 0.00412335 Iteration 2 RMS(Cart)= 0.00557760 RMS(Int)= 0.00104751 Iteration 3 RMS(Cart)= 0.00002418 RMS(Int)= 0.00104738 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00104738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63558 -0.02813 0.00000 -0.00195 -0.00117 2.63441 R2 2.68592 0.01635 0.00000 -0.00690 -0.00555 2.68037 R3 2.07774 0.00027 0.00000 0.00079 0.00079 2.07853 R4 2.61960 0.01210 0.00000 -0.00560 -0.00619 2.61341 R5 2.08151 -0.00005 0.00000 -0.00010 -0.00010 2.08141 R6 2.09895 0.00448 0.00000 0.00629 0.00629 2.10524 R7 2.85391 0.00601 0.00000 0.00127 0.00163 2.85554 R8 2.08086 0.00035 0.00000 0.00569 0.00569 2.08655 R9 2.79647 0.00083 0.00000 -0.00778 -0.00798 2.78849 R10 4.67493 0.02250 0.00000 0.08995 0.08798 4.76291 R11 2.13230 0.00064 0.00000 -0.00019 0.00113 2.13343 R12 2.12858 0.00010 0.00000 0.00243 0.00243 2.13101 R13 2.88484 -0.01104 0.00000 -0.02413 -0.02481 2.86003 R14 4.44415 0.00557 0.00000 -0.11956 -0.11808 4.32607 R15 2.12528 -0.00134 0.00000 -0.00730 -0.00730 2.11798 R16 2.12378 0.00014 0.00000 0.00407 0.00407 2.12785 R17 2.85571 0.01211 0.00000 0.01634 0.01621 2.87193 R18 2.69404 0.03072 0.00000 0.00582 0.00619 2.70023 R19 2.08208 0.01002 0.00000 0.00684 0.00684 2.08892 R20 2.64202 -0.00502 0.00000 -0.00585 -0.00627 2.63575 R21 2.30709 0.00289 0.00000 0.00211 0.00211 2.30919 R22 2.76188 0.00432 0.00000 0.01011 0.00953 2.77141 R23 2.68449 0.00078 0.00000 -0.00979 -0.00995 2.67454 R24 2.31108 0.00188 0.00000 0.00214 0.00214 2.31323 R25 2.04943 0.00018 0.00000 0.00117 0.00117 2.05060 A1 2.06580 -0.00996 0.00000 -0.00680 -0.00666 2.05914 A2 2.09965 0.00484 0.00000 0.00617 0.00590 2.10554 A3 2.09871 0.00549 0.00000 0.00599 0.00580 2.10452 A4 2.08960 0.00483 0.00000 -0.01105 -0.01279 2.07680 A5 2.08542 -0.00062 0.00000 0.01319 0.01407 2.09949 A6 2.09950 -0.00327 0.00000 -0.00088 -0.00009 2.09941 A7 2.05232 -0.00422 0.00000 -0.02019 -0.01992 2.03240 A8 2.00292 0.00810 0.00000 0.02466 0.02362 2.02654 A9 1.96949 -0.00630 0.00000 -0.00893 -0.00849 1.96100 A10 2.10552 -0.00616 0.00000 -0.03021 -0.02950 2.07602 A11 2.12990 0.00199 0.00000 0.02867 0.02770 2.15760 A12 1.48104 0.02462 0.00000 0.02817 0.02752 1.50856 A13 2.04472 0.00304 0.00000 0.00017 0.00031 2.04503 A14 1.74011 -0.02019 0.00000 -0.00148 -0.00252 1.73759 A15 1.56968 0.00810 0.00000 -0.00819 -0.00684 1.56284 A16 1.94399 -0.01378 0.00000 -0.08908 -0.08706 1.85693 A17 1.88044 0.00808 0.00000 0.03535 0.03435 1.91479 A18 1.97563 -0.00132 0.00000 0.00217 0.00145 1.97708 A19 1.83179 -0.00162 0.00000 -0.00067 0.00024 1.83203 A20 1.89269 0.02114 0.00000 0.10222 0.10237 1.99506 A21 1.93422 -0.01312 0.00000 -0.05312 -0.05226 1.88195 A22 1.95009 0.01920 0.00000 0.12487 0.12677 2.07686 A23 2.00356 -0.00533 0.00000 -0.02446 -0.02665 1.97691 A24 1.90316 0.00777 0.00000 0.03631 0.03771 1.94087 A25 1.87006 0.00012 0.00000 -0.00866 -0.00909 1.86097 A26 1.90467 -0.00025 0.00000 0.01299 0.01354 1.91821 A27 1.90749 0.00043 0.00000 -0.00642 -0.00610 1.90139 A28 1.87028 -0.00264 0.00000 -0.00956 -0.00971 1.86057 A29 1.83646 -0.00421 0.00000 -0.01324 -0.01370 1.82275 A30 2.02726 0.00104 0.00000 -0.01414 -0.01574 2.01151 A31 2.14865 -0.00765 0.00000 -0.03049 -0.03175 2.11690 A32 1.91027 0.00033 0.00000 0.00796 0.00752 1.91778 A33 2.33087 -0.00010 0.00000 -0.00609 -0.00610 2.32476 A34 2.04185 -0.00024 0.00000 -0.00126 -0.00127 2.04058 A35 1.62315 -0.00217 0.00000 -0.03415 -0.03409 1.58906 A36 1.49312 0.02466 0.00000 0.06352 0.06278 1.55590 A37 1.56690 -0.00983 0.00000 0.02125 0.02201 1.58891 A38 1.91199 0.00355 0.00000 0.00424 0.00375 1.91575 A39 2.36303 0.00202 0.00000 0.00248 0.00304 2.36607 A40 2.00807 -0.00546 0.00000 -0.00611 -0.00715 2.00092 A41 1.72943 0.03609 0.00000 0.07221 0.07344 1.80286 A42 1.74079 -0.00591 0.00000 -0.00120 -0.00381 1.73698 A43 1.37726 -0.01139 0.00000 -0.07118 -0.07163 1.30563 A44 1.88312 -0.00635 0.00000 0.00157 0.00161 1.88472 A45 2.24039 0.00678 0.00000 0.01965 0.02061 2.26100 A46 2.15409 -0.00234 0.00000 -0.02029 -0.02129 2.13281 A47 1.87883 0.00655 0.00000 -0.00309 -0.00355 1.87528 D1 0.11752 -0.00044 0.00000 -0.04487 -0.04550 0.07203 D2 -2.88338 -0.00776 0.00000 -0.05498 -0.05542 -2.93880 D3 3.05131 0.00221 0.00000 -0.01527 -0.01557 3.03575 D4 0.05041 -0.00511 0.00000 -0.02538 -0.02549 0.02492 D5 -3.06922 0.00247 0.00000 0.03945 0.03977 -3.02945 D6 -0.68977 -0.00306 0.00000 0.03067 0.03055 -0.65922 D7 0.28006 -0.00010 0.00000 0.00984 0.00984 0.28991 D8 2.65951 -0.00563 0.00000 0.00107 0.00063 2.66014 D9 -2.80251 -0.01288 0.00000 -0.04590 -0.04492 -2.84743 D10 0.42524 0.00302 0.00000 -0.02651 -0.02585 0.39939 D11 -1.08789 -0.02190 0.00000 -0.03097 -0.03248 -1.12037 D12 0.19724 -0.00528 0.00000 -0.03456 -0.03384 0.16340 D13 -2.85820 0.01062 0.00000 -0.01518 -0.01477 -2.87297 D14 1.91186 -0.01430 0.00000 -0.01964 -0.02141 1.89046 D15 0.73337 0.00167 0.00000 0.04517 0.04557 0.77894 D16 2.87621 0.00357 0.00000 0.07287 0.07319 2.94939 D17 -1.38823 0.00448 0.00000 0.07550 0.07605 -1.31218 D18 -3.13443 -0.00307 0.00000 0.03097 0.03098 -3.10345 D19 -0.99160 -0.00118 0.00000 0.05868 0.05859 -0.93300 D20 1.02715 -0.00026 0.00000 0.06131 0.06146 1.08861 D21 -2.47443 -0.02067 0.00000 0.02872 0.02991 -2.44452 D22 1.80867 -0.01607 0.00000 0.05643 0.05708 1.86575 D23 -0.33629 -0.00430 0.00000 0.09718 0.09821 -0.23808 D24 0.75046 -0.00487 0.00000 0.04897 0.05010 0.80056 D25 -1.24962 -0.00026 0.00000 0.07667 0.07727 -1.17235 D26 2.88861 0.01150 0.00000 0.11743 0.11839 3.00700 D27 -1.01028 0.01338 0.00000 0.05490 0.05648 -0.95380 D28 -3.01035 0.01799 0.00000 0.08260 0.08365 -2.92671 D29 1.12787 0.02975 0.00000 0.12336 0.12477 1.25264 D30 1.03694 0.00630 0.00000 0.03341 0.03176 1.06870 D31 2.95804 0.00702 0.00000 0.05218 0.05120 3.00924 D32 -1.18887 0.00446 0.00000 0.02597 0.02597 -1.16290 D33 3.13561 0.00372 0.00000 0.00686 0.00600 -3.14158 D34 -1.22647 0.00444 0.00000 0.02563 0.02543 -1.20104 D35 0.90981 0.00188 0.00000 -0.00057 0.00020 0.91001 D36 -1.09561 0.00660 0.00000 0.00533 0.00481 -1.09080 D37 0.82549 0.00732 0.00000 0.02411 0.02424 0.84973 D38 2.96177 0.00475 0.00000 -0.00210 -0.00099 2.96078 D39 0.92225 -0.01177 0.00000 0.01746 0.01923 0.94148 D40 2.95231 -0.00993 0.00000 0.01504 0.01840 2.97071 D41 -1.26293 -0.01576 0.00000 0.00262 0.00884 -1.25409 D42 -0.23452 0.00490 0.00000 -0.09716 -0.09732 -0.33184 D43 -2.37655 -0.00130 0.00000 -0.13740 -0.13801 -2.51456 D44 1.86655 0.00177 0.00000 -0.12966 -0.13052 1.73604 D45 1.93190 0.00193 0.00000 -0.13455 -0.13260 1.79930 D46 -0.21012 -0.00428 0.00000 -0.17479 -0.17329 -0.38342 D47 -2.25021 -0.00121 0.00000 -0.16705 -0.16580 -2.41601 D48 -2.34941 0.00496 0.00000 -0.10567 -0.10478 -2.45419 D49 1.79175 -0.00124 0.00000 -0.14591 -0.14547 1.64628 D50 -0.24833 0.00183 0.00000 -0.13817 -0.13798 -0.38631 D51 -0.14622 0.00764 0.00000 -0.02822 -0.02627 -0.17249 D52 1.76301 0.01204 0.00000 -0.01999 -0.01994 1.74307 D53 -2.51035 0.00642 0.00000 -0.03058 -0.02902 -2.53937 D54 -0.08453 -0.00350 0.00000 -0.04084 -0.04099 -0.12552 D55 3.03410 -0.00439 0.00000 -0.00621 -0.00620 3.02790 D56 -2.52522 0.01149 0.00000 0.03342 0.03318 -2.49204 D57 0.59340 0.01059 0.00000 0.06806 0.06797 0.66137 D58 1.88457 0.00364 0.00000 0.03324 0.03204 1.91662 D59 0.07996 -0.00181 0.00000 0.00743 0.00756 0.08752 D60 -2.94990 0.01760 0.00000 -0.00024 -0.00058 -2.95049 D61 -2.02001 -0.00809 0.00000 -0.03854 -0.03896 -2.05897 D62 2.45856 -0.01353 0.00000 -0.06435 -0.06345 2.39512 D63 -0.57130 0.00588 0.00000 -0.07201 -0.07159 -0.64289 D64 0.05377 0.00763 0.00000 0.05777 0.05796 0.11173 D65 -3.06914 0.00836 0.00000 0.02970 0.02961 -3.03953 D66 -0.34118 -0.00353 0.00000 0.00409 0.00239 -0.33879 D67 1.45537 0.03167 0.00000 0.08204 0.08095 1.53632 D68 -1.79115 0.01418 0.00000 0.09229 0.09152 -1.69964 D69 -1.84809 -0.02905 0.00000 -0.05143 -0.05223 -1.90032 D70 -0.05153 0.00615 0.00000 0.02652 0.02632 -0.02521 D71 2.98513 -0.01134 0.00000 0.03676 0.03689 3.02202 D72 1.27720 -0.01958 0.00000 -0.00006 -0.00067 1.27653 D73 3.07376 0.01563 0.00000 0.07789 0.07788 -3.13155 D74 -0.17277 -0.00187 0.00000 0.08814 0.08845 -0.08432 D75 -1.60186 -0.01442 0.00000 -0.03852 -0.03853 -1.64038 D76 -0.00299 -0.00827 0.00000 -0.05269 -0.05254 -0.05553 D77 -3.13194 -0.01567 0.00000 -0.09258 -0.09233 3.05891 Item Value Threshold Converged? Maximum Force 0.036090 0.000450 NO RMS Force 0.010773 0.000300 NO Maximum Displacement 0.585208 0.001800 NO RMS Displacement 0.119271 0.001200 NO Predicted change in Energy=-3.507175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330196 -0.279315 -0.732747 2 6 0 2.194965 1.108146 -0.742316 3 6 0 1.463461 -1.026642 0.105173 4 6 0 1.290511 1.699438 0.120768 5 1 0 0.973687 2.740194 -0.067932 6 1 0 2.706929 1.710978 -1.508896 7 1 0 2.966280 -0.785639 -1.473585 8 1 0 1.664772 -2.119907 0.178248 9 6 0 0.812363 1.064390 1.363948 10 1 0 -0.289185 1.300054 1.438878 11 1 0 1.280271 1.572915 2.255091 12 6 0 1.140951 -0.410649 1.446782 13 1 0 0.306225 -0.959607 1.954753 14 1 0 2.054238 -0.546028 2.091358 15 6 0 -0.160601 -0.897604 -0.974906 16 6 0 -1.255640 -1.432924 -0.067169 17 6 0 -1.657107 0.782017 -0.322127 18 6 0 -0.498144 0.477416 -1.167607 19 8 0 -2.066808 -0.384505 0.366683 20 8 0 -2.346098 1.770582 -0.106557 21 8 0 -1.533332 -2.551615 0.338579 22 1 0 0.104958 -1.548567 -1.827935 23 1 0 -0.086692 1.198457 -1.866399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394068 0.000000 3 C 1.418393 2.410530 0.000000 4 C 2.392675 1.382959 2.731606 0.000000 5 H 3.376319 2.147067 3.802486 1.104155 0.000000 6 H 2.169239 1.101435 3.412623 2.159208 2.477861 7 H 1.099912 2.171658 2.192948 3.394962 4.286932 8 H 2.158815 3.398363 1.114044 3.838069 4.915159 9 C 2.916418 2.519891 2.526037 1.475604 2.210119 10 H 3.751202 3.311409 3.203756 2.095796 2.437073 11 H 3.668825 3.168142 3.378373 2.138094 2.617819 12 C 2.486342 2.865280 1.511084 2.496627 3.500021 13 H 3.432479 3.888074 2.182804 3.376809 4.269109 14 H 2.850062 3.284175 2.127190 3.083605 4.077914 15 C 2.577788 3.102551 1.954686 3.170309 3.916987 16 C 3.825183 4.338148 2.754682 4.041027 4.731259 17 C 4.146519 3.888621 3.632049 3.118697 3.289400 18 C 2.959942 2.798487 2.780298 2.520425 2.914745 19 O 4.533592 4.649795 3.597712 3.959153 4.381466 20 O 5.144115 4.632954 4.730966 3.644402 3.458701 21 O 4.608464 5.335015 3.370577 5.108130 5.869723 22 H 2.786059 3.550327 2.419678 3.968945 4.716542 23 H 3.051283 2.545128 3.352781 2.469111 2.595350 6 7 8 9 10 6 H 0.000000 7 H 2.510299 0.000000 8 H 4.313725 2.490531 0.000000 9 C 3.501527 4.014170 3.503175 0.000000 10 H 4.223142 4.840516 4.135610 1.128963 0.000000 11 H 4.027657 4.723180 4.254181 1.127684 1.789930 12 C 3.961012 3.464243 2.192061 1.513464 2.229766 13 H 4.989215 4.342770 2.519507 2.168361 2.393054 14 H 4.299059 3.687553 2.507741 2.159821 3.053749 15 C 3.913129 3.168375 2.481084 3.204110 3.266892 16 C 5.259719 4.496842 3.010147 3.544194 3.266708 17 C 4.616948 5.015885 4.439192 3.003476 2.289260 18 C 3.451181 3.700157 3.638080 2.910454 2.741197 19 O 5.540525 5.373962 4.119687 3.373939 2.673441 20 O 5.244349 6.051809 5.595007 3.554852 2.615465 21 O 6.289887 5.162278 3.231091 4.430481 4.194510 22 H 4.182902 2.982413 2.604654 4.185223 4.352247 23 H 2.862657 3.662182 4.273143 3.355804 3.313032 11 12 13 14 15 11 H 0.000000 12 C 2.146462 0.000000 13 H 2.729952 1.120784 0.000000 14 H 2.261804 1.126010 1.801460 0.000000 15 C 4.314216 2.792084 2.967266 3.798827 0.000000 16 C 4.567144 3.013427 2.598388 4.049829 1.519758 17 C 3.986949 3.518611 3.474494 4.621980 2.342387 18 C 4.009707 3.210970 3.530040 4.264147 1.428898 19 O 4.312832 3.384822 2.912730 4.470304 2.386788 20 O 4.332091 4.396606 4.328713 5.436955 3.556634 21 O 5.348002 3.600506 2.920698 4.468251 2.519005 22 H 5.272202 3.618275 3.833550 4.490616 1.105411 23 H 4.358382 3.882461 4.405999 4.826039 2.278968 16 17 18 19 20 16 C 0.000000 17 C 2.265424 0.000000 18 C 2.331129 1.466566 0.000000 19 O 1.394778 1.415305 2.357469 0.000000 20 O 3.384244 1.224108 2.492597 2.224041 0.000000 21 O 1.221972 3.400729 3.537689 2.231985 4.420422 22 H 2.228204 3.286937 2.214581 3.299690 4.470746 23 H 3.395267 2.241518 1.085128 3.378356 2.920495 21 22 23 21 O 0.000000 22 H 2.895493 0.000000 23 H 4.584511 2.753970 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 -2.199119 0.874724 -0.734797 2 6 0 -2.451712 -0.494408 -0.663366 3 6 0 -1.141616 1.398266 0.052240 4 6 0 -1.726284 -1.264274 0.227497 5 1 0 -1.712798 -2.360791 0.098549 6 1 0 -3.126869 -0.973445 -1.389896 7 1 0 -2.687337 1.495610 -1.500272 8 1 0 -1.032189 2.506880 0.061959 9 6 0 -1.064163 -0.718780 1.428097 10 1 0 -0.068826 -1.245234 1.510006 11 1 0 -1.634177 -1.028379 2.350541 12 6 0 -0.971630 0.791850 1.425827 13 1 0 -0.006881 1.115772 1.895392 14 1 0 -1.797700 1.209604 2.066911 15 6 0 0.359602 0.766202 -1.028332 16 6 0 1.579638 1.027065 -0.160505 17 6 0 1.349427 -1.223086 -0.286874 18 6 0 0.300797 -0.656978 -1.141691 19 8 0 2.079915 -0.179214 0.329412 20 8 0 1.743935 -2.350167 -0.017633 21 8 0 2.163794 2.045970 0.176852 22 1 0 0.264834 1.417287 -1.916612 23 1 0 -0.308834 -1.273488 -1.794200 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284192 0.8419838 0.6551226 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9531464287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.005392 0.020937 0.007052 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.376240541307E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9992 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 -0.008019740 -0.009476886 0.003231618 2 6 -0.001626459 0.005235617 0.003255350 3 6 0.010050446 0.001701051 0.002551462 4 6 -0.004846149 -0.001046831 -0.014605014 5 1 0.001052629 0.000046637 0.003234320 6 1 0.000107606 -0.000456572 0.000347827 7 1 -0.000202782 -0.000112561 0.000743162 8 1 -0.008122383 0.002903757 -0.004423278 9 6 0.001016862 0.007326572 0.003154546 10 1 0.000884041 -0.006408205 0.004899027 11 1 0.000867539 0.001986585 -0.001435404 12 6 -0.003510302 -0.004820792 -0.007784841 13 1 -0.001488673 -0.001106697 -0.002186739 14 1 -0.000141834 -0.000362070 -0.000017694 15 6 -0.013395140 0.010602073 -0.002856950 16 6 0.011805192 -0.004841445 0.002691108 17 6 -0.005245624 0.005908150 -0.004317871 18 6 0.014021057 -0.006713490 0.015448061 19 8 -0.001151565 -0.001185058 -0.002272769 20 8 0.002667427 -0.000347080 0.000358418 21 8 0.000887505 0.002696181 -0.001383494 22 1 0.007134595 0.001681718 0.005999602 23 1 -0.002744247 -0.003210655 -0.004630444 ------------------------------------------------------------------- Cartesian Forces: Max 0.015448061 RMS 0.005500296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015458746 RMS 0.004093883 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11567 0.00187 0.00550 0.00885 0.00954 Eigenvalues --- 0.01098 0.01292 0.01788 0.01930 0.02036 Eigenvalues --- 0.02392 0.02623 0.02652 0.02901 0.03270 Eigenvalues --- 0.03519 0.03640 0.03714 0.04183 0.04326 Eigenvalues --- 0.04483 0.04948 0.05431 0.05806 0.06298 Eigenvalues --- 0.08459 0.08622 0.09157 0.09617 0.09959 Eigenvalues --- 0.10610 0.11295 0.11547 0.13047 0.15147 Eigenvalues --- 0.16096 0.17223 0.24230 0.27757 0.29795 Eigenvalues --- 0.31058 0.31526 0.31895 0.33280 0.33894 Eigenvalues --- 0.34763 0.35589 0.35786 0.36120 0.36543 Eigenvalues --- 0.36994 0.38271 0.40337 0.41472 0.42513 Eigenvalues --- 0.48619 0.50136 0.63380 0.69253 0.75858 Eigenvalues --- 0.88550 1.17578 1.18856 Eigenvectors required to have negative eigenvalues: R10 D62 D6 D56 D57 1 0.39177 0.22711 0.22347 -0.21211 -0.19919 D15 D8 D16 D17 D61 1 -0.19255 0.17798 -0.16180 -0.16109 0.15619 RFO step: Lambda0=1.810835069D-04 Lambda=-9.71505543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03754267 RMS(Int)= 0.00190490 Iteration 2 RMS(Cart)= 0.00174940 RMS(Int)= 0.00072299 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00072298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63441 0.00600 0.00000 0.00436 0.00441 2.63882 R2 2.68037 -0.00745 0.00000 -0.01911 -0.01871 2.66167 R3 2.07853 -0.00057 0.00000 -0.00128 -0.00128 2.07725 R4 2.61341 -0.00419 0.00000 0.00676 0.00641 2.61982 R5 2.08141 -0.00044 0.00000 -0.00141 -0.00141 2.08000 R6 2.10524 -0.00461 0.00000 -0.01280 -0.01280 2.09244 R7 2.85554 -0.00471 0.00000 -0.01887 -0.01838 2.83716 R8 2.08655 -0.00081 0.00000 -0.00388 -0.00388 2.08267 R9 2.78849 0.00095 0.00000 0.01840 0.01756 2.80605 R10 4.76291 -0.01546 0.00000 -0.17075 -0.17113 4.59178 R11 2.13343 -0.00142 0.00000 -0.00488 -0.00487 2.12856 R12 2.13101 0.00012 0.00000 -0.00193 -0.00193 2.12909 R13 2.86003 0.00286 0.00000 0.00952 0.00945 2.86948 R14 4.32607 -0.00033 0.00000 0.01865 0.01911 4.34518 R15 2.11798 0.00066 0.00000 0.00058 0.00058 2.11855 R16 2.12785 -0.00008 0.00000 0.00185 0.00185 2.12970 R17 2.87193 -0.00735 0.00000 -0.02300 -0.02297 2.84896 R18 2.70023 -0.01108 0.00000 -0.02061 -0.02013 2.68009 R19 2.08892 -0.00391 0.00000 -0.01038 -0.01038 2.07854 R20 2.63575 0.00290 0.00000 0.01123 0.01082 2.64657 R21 2.30919 -0.00313 0.00000 -0.00270 -0.00270 2.30650 R22 2.77141 -0.00167 0.00000 0.00927 0.00972 2.78112 R23 2.67454 0.00236 0.00000 0.00274 0.00241 2.67695 R24 2.31323 -0.00172 0.00000 -0.00404 -0.00404 2.30919 R25 2.05060 -0.00019 0.00000 0.00477 0.00477 2.05537 A1 2.05914 0.00154 0.00000 -0.00844 -0.00774 2.05140 A2 2.10554 -0.00072 0.00000 0.00162 0.00121 2.10676 A3 2.10452 -0.00121 0.00000 0.00529 0.00496 2.10948 A4 2.07680 -0.00209 0.00000 0.00216 0.00208 2.07888 A5 2.09949 0.00009 0.00000 -0.00491 -0.00489 2.09460 A6 2.09941 0.00153 0.00000 0.00088 0.00083 2.10024 A7 2.03240 0.00091 0.00000 0.04265 0.03905 2.07145 A8 2.02654 -0.00020 0.00000 0.01493 0.01318 2.03972 A9 1.96100 0.00121 0.00000 0.03835 0.03454 1.99554 A10 2.07602 0.00219 0.00000 0.02094 0.01971 2.09573 A11 2.15760 -0.00025 0.00000 -0.01865 -0.01981 2.13778 A12 1.50856 -0.00800 0.00000 0.02213 0.02289 1.53145 A13 2.04503 -0.00171 0.00000 -0.00957 -0.01018 2.03485 A14 1.73759 0.00996 0.00000 0.03455 0.03396 1.77155 A15 1.56284 -0.00360 0.00000 0.01314 0.01318 1.57601 A16 1.85693 0.00683 0.00000 0.02525 0.02557 1.88250 A17 1.91479 -0.00280 0.00000 -0.00761 -0.00778 1.90701 A18 1.97708 -0.00099 0.00000 -0.00206 -0.00215 1.97493 A19 1.83203 0.00050 0.00000 0.00080 0.00113 1.83316 A20 1.99506 -0.01023 0.00000 -0.03264 -0.03304 1.96202 A21 1.88195 0.00670 0.00000 0.01630 0.01647 1.89842 A22 2.07686 -0.00874 0.00000 -0.02695 -0.02773 2.04913 A23 1.97691 0.00013 0.00000 -0.00290 -0.00227 1.97464 A24 1.94087 -0.00104 0.00000 0.00943 0.00916 1.95003 A25 1.86097 -0.00046 0.00000 -0.01177 -0.01189 1.84908 A26 1.91821 -0.00122 0.00000 0.00139 0.00118 1.91940 A27 1.90139 0.00224 0.00000 0.00299 0.00279 1.90418 A28 1.86057 0.00051 0.00000 0.00058 0.00068 1.86125 A29 1.82275 0.00431 0.00000 0.02033 0.01983 1.84258 A30 2.01151 -0.00096 0.00000 0.02493 0.02296 2.03447 A31 2.11690 0.00107 0.00000 0.03136 0.02925 2.14615 A32 1.91778 -0.00239 0.00000 -0.00963 -0.00970 1.90809 A33 2.32476 0.00078 0.00000 0.01020 0.01023 2.33500 A34 2.04058 0.00162 0.00000 -0.00054 -0.00051 2.04007 A35 1.58906 -0.00110 0.00000 -0.02314 -0.02292 1.56614 A36 1.55590 -0.00678 0.00000 -0.00929 -0.00956 1.54634 A37 1.58891 0.00405 0.00000 0.02056 0.02072 1.60963 A38 1.91575 -0.00336 0.00000 -0.01073 -0.01040 1.90535 A39 2.36607 0.00022 0.00000 0.00148 0.00117 2.36724 A40 2.00092 0.00322 0.00000 0.00957 0.00948 2.01040 A41 1.80286 -0.00947 0.00000 0.02139 0.02187 1.82473 A42 1.73698 0.00456 0.00000 0.03202 0.03138 1.76836 A43 1.30563 0.00295 0.00000 0.04267 0.04281 1.34843 A44 1.88472 0.00208 0.00000 -0.00039 -0.00125 1.88348 A45 2.26100 -0.00292 0.00000 -0.01771 -0.01985 2.24115 A46 2.13281 0.00102 0.00000 0.00773 0.00498 2.13779 A47 1.87528 -0.00033 0.00000 0.00779 0.00718 1.88246 D1 0.07203 -0.00012 0.00000 -0.02805 -0.02821 0.04381 D2 -2.93880 0.00385 0.00000 -0.01196 -0.01216 -2.95095 D3 3.03575 -0.00271 0.00000 -0.03715 -0.03730 2.99845 D4 0.02492 0.00126 0.00000 -0.02105 -0.02124 0.00368 D5 -3.02945 -0.00507 0.00000 -0.13900 -0.13967 3.11406 D6 -0.65922 -0.00220 0.00000 -0.00573 -0.00549 -0.66471 D7 0.28991 -0.00253 0.00000 -0.12952 -0.13017 0.15974 D8 2.66014 0.00033 0.00000 0.00375 0.00401 2.66415 D9 -2.84743 0.00442 0.00000 -0.02809 -0.02873 -2.87615 D10 0.39939 0.00179 0.00000 0.05652 0.05652 0.45590 D11 -1.12037 0.01146 0.00000 0.02408 0.02436 -1.09602 D12 0.16340 0.00035 0.00000 -0.04463 -0.04527 0.11813 D13 -2.87297 -0.00229 0.00000 0.03998 0.03997 -2.83300 D14 1.89046 0.00738 0.00000 0.00754 0.00781 1.89827 D15 0.77894 0.00204 0.00000 0.00109 0.00084 0.77979 D16 2.94939 -0.00030 0.00000 0.00813 0.00792 2.95731 D17 -1.31218 -0.00050 0.00000 0.00694 0.00656 -1.30562 D18 -3.10345 0.00469 0.00000 0.13141 0.13171 -2.97174 D19 -0.93300 0.00235 0.00000 0.13846 0.13879 -0.79422 D20 1.08861 0.00216 0.00000 0.13727 0.13743 1.22604 D21 -2.44452 0.00687 0.00000 -0.03414 -0.03340 -2.47792 D22 1.86575 0.00410 0.00000 -0.04446 -0.04418 1.82157 D23 -0.23808 -0.00182 0.00000 -0.05851 -0.05824 -0.29632 D24 0.80056 0.00406 0.00000 0.04735 0.04734 0.84791 D25 -1.17235 0.00129 0.00000 0.03703 0.03657 -1.13578 D26 3.00700 -0.00462 0.00000 0.02298 0.02251 3.02951 D27 -0.95380 -0.00515 0.00000 0.00240 0.00334 -0.95045 D28 -2.92671 -0.00792 0.00000 -0.00793 -0.00743 -2.93414 D29 1.25264 -0.01383 0.00000 -0.02198 -0.02149 1.23115 D30 1.06870 -0.00178 0.00000 -0.02194 -0.02231 1.04639 D31 3.00924 -0.00069 0.00000 -0.00635 -0.00651 3.00273 D32 -1.16290 -0.00052 0.00000 -0.00386 -0.00421 -1.16712 D33 -3.14158 -0.00060 0.00000 0.00353 0.00359 -3.13799 D34 -1.20104 0.00049 0.00000 0.01912 0.01939 -1.18165 D35 0.91001 0.00066 0.00000 0.02161 0.02168 0.93169 D36 -1.09080 -0.00222 0.00000 -0.00105 -0.00085 -1.09165 D37 0.84973 -0.00114 0.00000 0.01454 0.01495 0.86468 D38 2.96078 -0.00097 0.00000 0.01703 0.01725 2.97803 D39 0.94148 0.00191 0.00000 -0.05814 -0.05801 0.88347 D40 2.97071 0.00200 0.00000 -0.05521 -0.05479 2.91592 D41 -1.25409 0.00498 0.00000 -0.05243 -0.05172 -1.30581 D42 -0.33184 -0.00033 0.00000 0.03511 0.03491 -0.29693 D43 -2.51456 0.00190 0.00000 0.02375 0.02359 -2.49097 D44 1.73604 0.00069 0.00000 0.02055 0.02049 1.75652 D45 1.79930 0.00003 0.00000 0.04179 0.04171 1.84101 D46 -0.38342 0.00225 0.00000 0.03043 0.03039 -0.35303 D47 -2.41601 0.00104 0.00000 0.02723 0.02729 -2.38872 D48 -2.45419 -0.00086 0.00000 0.03459 0.03454 -2.41965 D49 1.64628 0.00136 0.00000 0.02324 0.02321 1.66949 D50 -0.38631 0.00015 0.00000 0.02004 0.02011 -0.36620 D51 -0.17249 -0.00017 0.00000 0.04911 0.04838 -0.12411 D52 1.74307 -0.00362 0.00000 0.03846 0.03840 1.78147 D53 -2.53937 -0.00052 0.00000 0.04774 0.04750 -2.49187 D54 -0.12552 0.00193 0.00000 0.05607 0.05600 -0.06952 D55 3.02790 0.00127 0.00000 0.05295 0.05323 3.08112 D56 -2.49204 -0.00278 0.00000 -0.02788 -0.02852 -2.52057 D57 0.66137 -0.00344 0.00000 -0.03100 -0.03129 0.63008 D58 1.91662 0.00166 0.00000 -0.00228 -0.00300 1.91361 D59 0.08752 -0.00028 0.00000 -0.04595 -0.04628 0.04124 D60 -2.95049 -0.00240 0.00000 0.06839 0.06662 -2.88387 D61 -2.05897 0.00574 0.00000 0.08413 0.08455 -1.97442 D62 2.39512 0.00380 0.00000 0.04045 0.04128 2.43640 D63 -0.64289 0.00169 0.00000 0.15480 0.15417 -0.48872 D64 0.11173 -0.00280 0.00000 -0.04248 -0.04219 0.06954 D65 -3.03953 -0.00227 0.00000 -0.03983 -0.03985 -3.07938 D66 -0.33879 -0.00067 0.00000 -0.02943 -0.03010 -0.36889 D67 1.53632 -0.00861 0.00000 0.00630 0.00610 1.54242 D68 -1.69964 -0.00697 0.00000 -0.09965 -0.10042 -1.80006 D69 -1.90032 0.00698 0.00000 -0.01109 -0.01185 -1.91217 D70 -0.02521 -0.00096 0.00000 0.02465 0.02435 -0.00086 D71 3.02202 0.00068 0.00000 -0.08131 -0.08217 2.93985 D72 1.27653 0.00401 0.00000 -0.02359 -0.02384 1.25269 D73 -3.13155 -0.00393 0.00000 0.01214 0.01236 -3.11919 D74 -0.08432 -0.00229 0.00000 -0.09381 -0.09416 -0.17848 D75 -1.64038 0.00586 0.00000 0.03977 0.03950 -1.60088 D76 -0.05553 0.00229 0.00000 0.01194 0.01201 -0.04352 D77 3.05891 0.00454 0.00000 0.02149 0.02118 3.08009 Item Value Threshold Converged? Maximum Force 0.015459 0.000450 NO RMS Force 0.004094 0.000300 NO Maximum Displacement 0.264583 0.001800 NO RMS Displacement 0.037025 0.001200 NO Predicted change in Energy=-6.053057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322629 -0.290306 -0.730435 2 6 0 2.189149 1.099649 -0.742799 3 6 0 1.453277 -1.020567 0.103110 4 6 0 1.257046 1.695172 0.092965 5 1 0 0.956632 2.742595 -0.072224 6 1 0 2.715540 1.696532 -1.503167 7 1 0 2.953176 -0.800301 -1.472483 8 1 0 1.524761 -2.125519 0.107711 9 6 0 0.803985 1.065624 1.359192 10 1 0 -0.297403 1.272358 1.472994 11 1 0 1.291081 1.589317 2.229742 12 6 0 1.126151 -0.416177 1.437944 13 1 0 0.290777 -0.963131 1.947683 14 1 0 2.043516 -0.560714 2.076420 15 6 0 -0.140853 -0.871538 -0.958222 16 6 0 -1.209437 -1.427934 -0.051901 17 6 0 -1.655631 0.788998 -0.318286 18 6 0 -0.465376 0.497914 -1.133445 19 8 0 -2.060558 -0.391570 0.351780 20 8 0 -2.355455 1.769492 -0.113124 21 8 0 -1.454974 -2.543263 0.378779 22 1 0 0.189826 -1.518642 -1.783889 23 1 0 -0.081659 1.193597 -1.876261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396404 0.000000 3 C 1.408493 2.398414 0.000000 4 C 2.399079 1.386350 2.722838 0.000000 5 H 3.390822 2.160564 3.799840 1.102102 0.000000 6 H 2.167722 1.100689 3.399421 2.162139 2.497119 7 H 1.099235 2.173933 2.186482 3.399245 4.301048 8 H 2.169583 3.400954 1.107272 3.830088 4.904455 9 C 2.917425 2.517580 2.520221 1.484899 2.210087 10 H 3.763189 3.335043 3.193583 2.121218 2.474248 11 H 3.655095 3.143613 3.370514 2.139668 2.596335 12 C 2.479773 2.860654 1.501360 2.506770 3.505308 13 H 3.428328 3.885560 2.181090 3.382341 4.272680 14 H 2.833629 3.275059 2.110402 3.105100 4.087766 15 C 2.541350 3.059558 1.920908 3.105981 3.879616 16 C 3.772280 4.291434 2.698151 3.982250 4.699530 17 C 4.142622 3.880600 3.621797 3.077981 3.271240 18 C 2.925180 2.749762 2.741547 2.429865 2.861274 19 O 4.515947 4.634852 3.578339 3.927846 4.371064 20 O 5.148623 4.636660 4.726270 3.619138 3.452322 21 O 4.536128 5.273365 3.294316 5.039948 5.827481 22 H 2.677205 3.454940 2.324899 3.871710 4.655741 23 H 3.048850 2.539711 3.343122 2.433426 2.594608 6 7 8 9 10 6 H 0.000000 7 H 2.508303 0.000000 8 H 4.315201 2.508702 0.000000 9 C 3.499313 4.014857 3.502730 0.000000 10 H 4.256206 4.851599 4.090214 1.126386 0.000000 11 H 3.996898 4.709490 4.284580 1.126665 1.787851 12 C 3.954723 3.457768 2.202331 1.518462 2.208820 13 H 4.986146 4.337328 2.501871 2.173833 2.359808 14 H 4.284882 3.671456 2.567788 2.166986 3.033839 15 C 3.879553 3.137284 2.341571 3.164763 3.245244 16 C 5.222443 4.442895 2.826294 3.501840 3.232443 17 C 4.618951 5.009904 4.334833 2.990011 2.299371 18 C 3.419299 3.672438 3.519022 2.854261 2.724243 19 O 5.532822 5.350936 3.990070 3.368070 2.671047 20 O 5.258568 6.052541 5.502360 3.556010 2.645466 21 O 6.237850 5.088896 3.021060 4.369001 4.134760 22 H 4.098217 2.872123 2.393430 4.115165 4.316754 23 H 2.866438 3.653613 4.187274 3.356918 3.357121 11 12 13 14 15 11 H 0.000000 12 C 2.162441 0.000000 13 H 2.755931 1.121090 0.000000 14 H 2.283046 1.126987 1.802944 0.000000 15 C 4.274267 2.748503 2.939214 3.751950 0.000000 16 C 4.534566 2.949281 2.542640 3.982904 1.507603 17 C 3.976942 3.503584 3.463102 4.608690 2.336975 18 C 3.948078 3.159202 3.492816 4.209330 1.418244 19 O 4.322515 3.366819 2.898683 4.454931 2.373129 20 O 4.338053 4.393693 4.326280 5.438282 3.548760 21 O 5.295762 3.508352 2.829474 4.364850 2.511802 22 H 5.194363 3.531621 3.774045 4.388141 1.099917 23 H 4.347444 3.877388 4.405989 4.818471 2.260770 16 17 18 19 20 16 C 0.000000 17 C 2.277024 0.000000 18 C 2.330720 1.471707 0.000000 19 O 1.400506 1.416578 2.354078 0.000000 20 O 3.397152 1.221972 2.496070 2.230087 0.000000 21 O 1.220545 3.410297 3.537638 2.235452 4.433136 22 H 2.228441 3.298318 2.217851 3.300849 4.481265 23 H 3.387123 2.251306 1.087654 3.375347 2.934359 21 22 23 21 O 0.000000 22 H 2.903850 0.000000 23 H 4.575514 2.727357 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 -2.201521 0.844218 -0.723383 2 6 0 -2.436650 -0.529475 -0.636044 3 6 0 -1.145402 1.374121 0.043212 4 6 0 -1.666646 -1.291917 0.228678 5 1 0 -1.656018 -2.390101 0.136436 6 1 0 -3.124715 -1.016350 -1.343882 7 1 0 -2.700008 1.451274 -1.492350 8 1 0 -0.925247 2.456684 -0.031885 9 6 0 -1.024696 -0.720434 1.439559 10 1 0 -0.012663 -1.201579 1.553722 11 1 0 -1.603866 -1.037994 2.352298 12 6 0 -0.945457 0.795747 1.414193 13 1 0 0.019651 1.136486 1.871691 14 1 0 -1.772319 1.218987 2.052368 15 6 0 0.319700 0.740170 -1.025184 16 6 0 1.524857 1.055192 -0.175933 17 6 0 1.367048 -1.213705 -0.285668 18 6 0 0.269049 -0.674962 -1.104250 19 8 0 2.087714 -0.139158 0.291119 20 8 0 1.792253 -2.327768 -0.018686 21 8 0 2.067092 2.092859 0.168971 22 1 0 0.143685 1.394684 -1.891467 23 1 0 -0.306663 -1.293291 -1.789243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317885 0.8604719 0.6631239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.6699548995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.004096 -0.004537 -0.009135 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438408650851E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001097782 0.004629354 -0.002254705 2 6 0.001313499 -0.000617439 0.000578084 3 6 -0.007893759 -0.005596705 -0.000087449 4 6 -0.008377729 -0.007162086 -0.005386572 5 1 0.000060580 -0.000266048 0.000871607 6 1 0.000316670 0.000027040 0.000282886 7 1 0.000560517 -0.000011873 0.000794232 8 1 0.001412120 -0.000749333 0.001364834 9 6 0.002163043 0.004918515 -0.000124267 10 1 0.000479470 -0.003345326 0.003169209 11 1 0.001425242 0.000539927 -0.001230853 12 6 0.001355144 0.000098008 -0.000683564 13 1 -0.001235211 -0.000841193 -0.002326180 14 1 -0.000923514 0.000406971 0.001192663 15 6 0.000715045 0.000331430 0.001723456 16 6 0.002378678 0.001023498 0.002304102 17 6 -0.001126113 0.000447384 -0.004208411 18 6 0.008587001 0.009111041 0.009015413 19 8 -0.000784998 -0.001616591 -0.001180064 20 8 0.000896281 0.000619967 0.000880832 21 8 0.000104738 0.000609596 -0.000361645 22 1 0.001592995 0.000151958 -0.000772290 23 1 -0.004117482 -0.002708096 -0.003561316 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111041 RMS 0.003109832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010564325 RMS 0.001611518 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11594 -0.00095 0.00387 0.00862 0.01049 Eigenvalues --- 0.01088 0.01331 0.01837 0.01925 0.02049 Eigenvalues --- 0.02378 0.02659 0.02733 0.02904 0.03279 Eigenvalues --- 0.03521 0.03671 0.03728 0.04208 0.04505 Eigenvalues --- 0.04728 0.05031 0.05526 0.06202 0.06322 Eigenvalues --- 0.08521 0.08895 0.09384 0.09662 0.10056 Eigenvalues --- 0.10642 0.11308 0.11599 0.13120 0.15159 Eigenvalues --- 0.16193 0.17320 0.24259 0.27784 0.29822 Eigenvalues --- 0.31099 0.31527 0.31926 0.33250 0.33879 Eigenvalues --- 0.34771 0.35605 0.35797 0.36105 0.36553 Eigenvalues --- 0.37007 0.38294 0.40346 0.41500 0.42597 Eigenvalues --- 0.48622 0.50188 0.63302 0.69196 0.75820 Eigenvalues --- 0.88405 1.17580 1.18859 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D56 D15 1 -0.43401 -0.22564 -0.22116 0.20774 0.19513 D57 D8 D16 D17 D23 1 0.19496 -0.18151 0.16732 0.16725 -0.15465 RFO step: Lambda0=6.450847858D-04 Lambda=-7.88798519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.05909611 RMS(Int)= 0.00277095 Iteration 2 RMS(Cart)= 0.00258010 RMS(Int)= 0.00099478 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00099476 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63882 0.00003 0.00000 0.01338 0.01376 2.65259 R2 2.66167 0.00529 0.00000 -0.01786 -0.01827 2.64339 R3 2.07725 -0.00021 0.00000 0.00011 0.00011 2.07737 R4 2.61982 -0.00007 0.00000 -0.01118 -0.01041 2.60942 R5 2.08000 -0.00003 0.00000 -0.00144 -0.00144 2.07856 R6 2.09244 0.00084 0.00000 0.00011 0.00011 2.09255 R7 2.83716 -0.00035 0.00000 -0.00614 -0.00672 2.83044 R8 2.08267 -0.00040 0.00000 0.00162 0.00162 2.08430 R9 2.80605 -0.00163 0.00000 -0.00820 -0.00685 2.79920 R10 4.59178 -0.01056 0.00000 -0.21061 -0.21124 4.38054 R11 2.12856 -0.00069 0.00000 -0.00369 -0.00387 2.12469 R12 2.12909 -0.00008 0.00000 -0.00077 -0.00077 2.12831 R13 2.86948 0.00095 0.00000 0.00500 0.00458 2.87405 R14 4.34518 -0.00023 0.00000 0.03041 0.03044 4.37562 R15 2.11855 0.00027 0.00000 0.00374 0.00374 2.12229 R16 2.12970 -0.00013 0.00000 -0.00057 -0.00057 2.12912 R17 2.84896 -0.00092 0.00000 -0.01822 -0.01796 2.83100 R18 2.68009 -0.00048 0.00000 -0.01746 -0.01693 2.66316 R19 2.07854 0.00097 0.00000 -0.00215 -0.00215 2.07639 R20 2.64657 -0.00012 0.00000 0.00378 0.00342 2.64999 R21 2.30650 -0.00071 0.00000 0.00033 0.00033 2.30682 R22 2.78112 -0.00176 0.00000 0.01520 0.01531 2.79643 R23 2.67695 0.00084 0.00000 -0.00416 -0.00465 2.67229 R24 2.30919 0.00013 0.00000 -0.00116 -0.00116 2.30803 R25 2.05537 -0.00075 0.00000 0.00025 0.00025 2.05562 A1 2.05140 0.00132 0.00000 0.01605 0.01579 2.06719 A2 2.10676 -0.00042 0.00000 -0.00819 -0.00841 2.09835 A3 2.10948 -0.00087 0.00000 -0.00182 -0.00191 2.10757 A4 2.07888 -0.00062 0.00000 -0.01342 -0.01230 2.06659 A5 2.09460 0.00008 0.00000 -0.00101 -0.00150 2.09310 A6 2.10024 0.00051 0.00000 0.01364 0.01299 2.11323 A7 2.07145 0.00184 0.00000 0.02675 0.02632 2.09776 A8 2.03972 -0.00338 0.00000 0.01983 0.01701 2.05673 A9 1.99554 0.00047 0.00000 0.00457 0.00361 1.99915 A10 2.09573 0.00099 0.00000 0.00215 0.00131 2.09705 A11 2.13778 0.00004 0.00000 0.00336 -0.00090 2.13688 A12 1.53145 -0.00204 0.00000 0.04544 0.04588 1.57733 A13 2.03485 -0.00109 0.00000 -0.02236 -0.02214 2.01272 A14 1.77155 0.00200 0.00000 -0.02916 -0.02965 1.74190 A15 1.57601 0.00049 0.00000 0.07407 0.07443 1.65044 A16 1.88250 0.00182 0.00000 0.01315 0.01469 1.89719 A17 1.90701 -0.00117 0.00000 -0.01469 -0.01522 1.89178 A18 1.97493 0.00044 0.00000 -0.00217 -0.00233 1.97259 A19 1.83316 0.00046 0.00000 0.00886 0.00933 1.84249 A20 1.96202 -0.00317 0.00000 -0.00942 -0.01102 1.95101 A21 1.89842 0.00161 0.00000 0.00461 0.00498 1.90340 A22 2.04913 -0.00340 0.00000 -0.04228 -0.04361 2.00551 A23 1.97464 0.00107 0.00000 0.01956 0.01831 1.99295 A24 1.95003 -0.00201 0.00000 -0.02660 -0.02615 1.92387 A25 1.84908 0.00094 0.00000 0.00770 0.00809 1.85717 A26 1.91940 0.00055 0.00000 0.00567 0.00623 1.92563 A27 1.90418 -0.00103 0.00000 -0.01441 -0.01423 1.88994 A28 1.86125 0.00046 0.00000 0.00750 0.00737 1.86862 A29 1.84258 -0.00034 0.00000 0.01663 0.01545 1.85803 A30 2.03447 0.00074 0.00000 0.05040 0.04788 2.08236 A31 2.14615 -0.00022 0.00000 0.01880 0.01509 2.16124 A32 1.90809 0.00020 0.00000 -0.00197 -0.00178 1.90631 A33 2.33500 -0.00014 0.00000 0.00952 0.00938 2.34438 A34 2.04007 -0.00005 0.00000 -0.00745 -0.00758 2.03249 A35 1.56614 -0.00044 0.00000 0.01814 0.01780 1.58393 A36 1.54634 -0.00278 0.00000 -0.04001 -0.03924 1.50710 A37 1.60963 0.00158 0.00000 0.00502 0.00491 1.61454 A38 1.90535 -0.00048 0.00000 0.00049 0.00062 1.90597 A39 2.36724 -0.00031 0.00000 -0.00713 -0.00729 2.35995 A40 2.01040 0.00081 0.00000 0.00682 0.00681 2.01721 A41 1.82473 -0.00457 0.00000 -0.01993 -0.02020 1.80453 A42 1.76836 0.00192 0.00000 -0.00283 -0.00342 1.76494 A43 1.34843 0.00267 0.00000 0.13555 0.13673 1.48516 A44 1.88348 0.00090 0.00000 -0.00976 -0.00993 1.87355 A45 2.24115 -0.00109 0.00000 -0.00437 -0.00826 2.23290 A46 2.13779 0.00013 0.00000 -0.01345 -0.01870 2.11909 A47 1.88246 -0.00023 0.00000 -0.00103 -0.00176 1.88071 D1 0.04381 0.00067 0.00000 -0.04199 -0.04255 0.00126 D2 -2.95095 0.00089 0.00000 -0.03707 -0.03762 -2.98857 D3 2.99845 0.00080 0.00000 -0.00617 -0.00654 2.99191 D4 0.00368 0.00101 0.00000 -0.00126 -0.00160 0.00208 D5 3.11406 0.00096 0.00000 -0.01391 -0.01424 3.09982 D6 -0.66471 -0.00060 0.00000 0.06941 0.06966 -0.59505 D7 0.15974 0.00079 0.00000 -0.04907 -0.04973 0.11000 D8 2.66415 -0.00078 0.00000 0.03425 0.03417 2.69832 D9 -2.87615 0.00056 0.00000 -0.05513 -0.05546 -2.93161 D10 0.45590 0.00104 0.00000 0.05449 0.05474 0.51064 D11 -1.09602 0.00177 0.00000 -0.06220 -0.06271 -1.15873 D12 0.11813 0.00031 0.00000 -0.06133 -0.06173 0.05640 D13 -2.83300 0.00079 0.00000 0.04829 0.04847 -2.78453 D14 1.89827 0.00152 0.00000 -0.06840 -0.06899 1.82928 D15 0.77979 0.00006 0.00000 -0.10241 -0.10230 0.67749 D16 2.95731 0.00003 0.00000 -0.10073 -0.10078 2.85653 D17 -1.30562 0.00010 0.00000 -0.10089 -0.10073 -1.40634 D18 -2.97174 -0.00087 0.00000 -0.01496 -0.01516 -2.98690 D19 -0.79422 -0.00089 0.00000 -0.01328 -0.01364 -0.80785 D20 1.22604 -0.00083 0.00000 -0.01344 -0.01358 1.21245 D21 -2.47792 0.00081 0.00000 -0.08372 -0.08255 -2.56047 D22 1.82157 -0.00009 0.00000 -0.09358 -0.09334 1.72824 D23 -0.29632 -0.00161 0.00000 -0.08754 -0.08741 -0.38373 D24 0.84791 0.00107 0.00000 0.01991 0.02045 0.86835 D25 -1.13578 0.00017 0.00000 0.01005 0.00966 -1.12612 D26 3.02951 -0.00135 0.00000 0.01609 0.01559 3.04510 D27 -0.95045 -0.00129 0.00000 0.01728 0.01929 -0.93116 D28 -2.93414 -0.00219 0.00000 0.00742 0.00850 -2.92564 D29 1.23115 -0.00371 0.00000 0.01346 0.01443 1.24559 D30 1.04639 -0.00109 0.00000 -0.01137 -0.00949 1.03691 D31 3.00273 -0.00089 0.00000 -0.02936 -0.02766 2.97507 D32 -1.16712 -0.00077 0.00000 -0.02960 -0.02770 -1.19481 D33 -3.13799 -0.00036 0.00000 -0.00164 -0.00129 -3.13928 D34 -1.18165 -0.00016 0.00000 -0.01963 -0.01946 -1.20111 D35 0.93169 -0.00004 0.00000 -0.01987 -0.01950 0.91219 D36 -1.09165 -0.00114 0.00000 -0.01067 -0.01098 -1.10263 D37 0.86468 -0.00094 0.00000 -0.02866 -0.02915 0.83554 D38 2.97803 -0.00083 0.00000 -0.02890 -0.02919 2.94884 D39 0.88347 -0.00032 0.00000 -0.08776 -0.08682 0.79665 D40 2.91592 -0.00060 0.00000 -0.09418 -0.09279 2.82313 D41 -1.30581 -0.00005 0.00000 -0.08816 -0.08695 -1.39276 D42 -0.29693 -0.00053 0.00000 0.10225 0.10199 -0.19494 D43 -2.49097 0.00088 0.00000 0.11824 0.11791 -2.37306 D44 1.75652 0.00061 0.00000 0.11433 0.11379 1.87032 D45 1.84101 -0.00022 0.00000 0.11081 0.11122 1.95224 D46 -0.35303 0.00120 0.00000 0.12680 0.12715 -0.22588 D47 -2.38872 0.00093 0.00000 0.12288 0.12303 -2.26569 D48 -2.41965 -0.00048 0.00000 0.11911 0.11935 -2.30030 D49 1.66949 0.00093 0.00000 0.13510 0.13528 1.80477 D50 -0.36620 0.00066 0.00000 0.13119 0.13116 -0.23504 D51 -0.12411 -0.00072 0.00000 0.02377 0.02375 -0.10035 D52 1.78147 -0.00114 0.00000 0.02430 0.02399 1.80546 D53 -2.49187 -0.00043 0.00000 0.02983 0.02970 -2.46217 D54 -0.06952 0.00063 0.00000 0.05717 0.05754 -0.01198 D55 3.08112 -0.00018 0.00000 0.04286 0.04358 3.12471 D56 -2.52057 0.00057 0.00000 -0.04278 -0.04417 -2.56473 D57 0.63008 -0.00024 0.00000 -0.05710 -0.05812 0.57195 D58 1.91361 0.00049 0.00000 -0.05627 -0.05682 1.85679 D59 0.04124 -0.00007 0.00000 -0.04112 -0.04127 -0.00003 D60 -2.88387 0.00018 0.00000 0.10243 0.10245 -2.78142 D61 -1.97442 0.00103 0.00000 0.06766 0.06720 -1.90722 D62 2.43640 0.00047 0.00000 0.08281 0.08275 2.51915 D63 -0.48872 0.00072 0.00000 0.22636 0.22647 -0.26225 D64 0.06954 -0.00093 0.00000 -0.05022 -0.05017 0.01937 D65 -3.07938 -0.00028 0.00000 -0.03854 -0.03892 -3.11830 D66 -0.36889 0.00035 0.00000 0.00328 0.00409 -0.36480 D67 1.54242 -0.00359 0.00000 -0.02302 -0.02258 1.51984 D68 -1.80006 -0.00402 0.00000 -0.15489 -0.15349 -1.95354 D69 -1.91217 0.00344 0.00000 0.03934 0.03946 -1.87271 D70 -0.00086 -0.00049 0.00000 0.01305 0.01278 0.01192 D71 2.93985 -0.00092 0.00000 -0.11883 -0.11812 2.82173 D72 1.25269 0.00215 0.00000 0.02868 0.02870 1.28139 D73 -3.11919 -0.00179 0.00000 0.00239 0.00203 -3.11716 D74 -0.17848 -0.00221 0.00000 -0.12948 -0.12888 -0.30735 D75 -1.60088 0.00232 0.00000 0.01874 0.01894 -1.58194 D76 -0.04352 0.00090 0.00000 0.02401 0.02410 -0.01942 D77 3.08009 0.00188 0.00000 0.03206 0.03231 3.11240 Item Value Threshold Converged? Maximum Force 0.010564 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.202641 0.001800 NO RMS Displacement 0.059075 0.001200 NO Predicted change in Energy=-5.191486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333542 -0.324523 -0.709083 2 6 0 2.154736 1.066965 -0.755252 3 6 0 1.525331 -1.071778 0.154117 4 6 0 1.190213 1.632575 0.055001 5 1 0 0.886028 2.682021 -0.095527 6 1 0 2.670720 1.661317 -1.523591 7 1 0 2.989340 -0.822670 -1.437251 8 1 0 1.614354 -2.175098 0.184795 9 6 0 0.794620 1.038264 1.352873 10 1 0 -0.298963 1.237198 1.522083 11 1 0 1.332737 1.589153 2.174701 12 6 0 1.120690 -0.443918 1.452378 13 1 0 0.257423 -1.004008 1.902215 14 1 0 1.995316 -0.567285 2.151826 15 6 0 -0.156161 -0.803073 -1.006971 16 6 0 -1.164243 -1.374267 -0.057331 17 6 0 -1.658396 0.832246 -0.308054 18 6 0 -0.473799 0.562181 -1.152817 19 8 0 -2.039789 -0.358464 0.352605 20 8 0 -2.352957 1.809713 -0.075992 21 8 0 -1.368226 -2.486433 0.402702 22 1 0 0.232577 -1.430993 -1.820549 23 1 0 -0.188892 1.232464 -1.960795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403688 0.000000 3 C 1.398824 2.407763 0.000000 4 C 2.391914 1.380843 2.726839 0.000000 5 H 3.392794 2.157142 3.816023 1.102962 0.000000 6 H 2.172711 1.099927 3.405353 2.164412 2.503263 7 H 1.099296 2.175410 2.176656 3.389971 4.301977 8 H 2.177356 3.418577 1.107331 3.833420 4.919415 9 C 2.911551 2.508970 2.534409 1.481274 2.192751 10 H 3.787764 3.351995 3.245112 2.127510 2.471514 11 H 3.602773 3.087553 3.346701 2.124930 2.558876 12 C 2.481366 2.868039 1.497806 2.503861 3.496080 13 H 3.404533 3.866634 2.160562 3.351696 4.239449 14 H 2.891043 3.338755 2.113348 3.143923 4.103548 15 C 2.552718 2.983395 2.061006 2.978739 3.750036 16 C 3.709614 4.178794 2.714778 3.820625 4.545167 17 C 4.175465 3.846434 3.738319 2.981092 3.152924 18 C 2.977298 2.705930 2.893858 2.318081 2.731430 19 O 4.500484 4.566534 3.641194 3.806011 4.243322 20 O 5.188356 4.618697 4.837051 3.550013 3.354449 21 O 4.428657 5.136025 3.230436 4.861350 5.660636 22 H 2.621772 3.327063 2.387374 3.717553 4.507725 23 H 3.217711 2.640704 3.566644 2.474965 2.595359 6 7 8 9 10 6 H 0.000000 7 H 2.505827 0.000000 8 H 4.330424 2.520056 0.000000 9 C 3.490271 4.008075 3.515972 0.000000 10 H 4.274930 4.879924 4.134354 1.124336 0.000000 11 H 3.933544 4.648379 4.267156 1.126255 1.792269 12 C 3.961187 3.461974 2.201693 1.520884 2.201460 13 H 4.966297 4.318367 2.482387 2.182025 2.340314 14 H 4.351038 3.732932 2.568930 2.158190 2.986043 15 C 3.785680 3.174855 2.537219 3.140600 3.252570 16 C 5.106038 4.411427 2.901819 3.412642 3.172225 17 C 4.572322 5.061155 4.471902 2.969581 2.315480 18 C 3.351652 3.740594 3.693546 2.848512 2.764291 19 O 5.457887 5.358285 4.084248 3.314402 2.635203 20 O 5.230191 6.109223 5.629057 3.541755 2.664678 21 O 6.101435 5.014172 3.006692 4.243137 4.032588 22 H 3.949064 2.848986 2.546449 4.060016 4.309869 23 H 2.924455 3.820842 4.412112 3.461995 3.484621 11 12 13 14 15 11 H 0.000000 12 C 2.167970 0.000000 13 H 2.820467 1.123070 0.000000 14 H 2.256050 1.126684 1.809227 0.000000 15 C 4.250012 2.794233 2.945299 3.829157 0.000000 16 C 4.471995 2.892350 2.449091 3.938833 1.498100 17 C 3.960285 3.528603 3.453619 4.621613 2.327974 18 C 3.923088 3.215847 3.510107 4.277018 1.409285 19 O 4.299672 3.347452 2.845207 4.422994 2.365202 20 O 4.324188 4.413728 4.317918 5.433302 3.538260 21 O 5.200537 3.386501 2.662491 4.249232 2.507983 22 H 5.127734 3.532013 3.747253 4.430914 1.098777 23 H 4.420963 4.021817 4.485962 4.992345 2.248170 16 17 18 19 20 16 C 0.000000 17 C 2.275027 0.000000 18 C 2.329513 1.479807 0.000000 19 O 1.402314 1.414115 2.359282 0.000000 20 O 3.398694 1.221356 2.499425 2.232211 0.000000 21 O 1.220718 3.406317 3.537468 2.231985 4.433476 22 H 2.250168 3.314464 2.217561 3.322133 4.497849 23 H 3.371874 2.247481 1.087787 3.362841 2.927265 21 22 23 21 O 0.000000 22 H 2.935876 0.000000 23 H 4.561485 2.700243 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 -2.273986 0.646989 -0.713892 2 6 0 -2.328537 -0.752450 -0.619368 3 6 0 -1.327343 1.330351 0.056558 4 6 0 -1.445867 -1.388314 0.231102 5 1 0 -1.323654 -2.483511 0.184933 6 1 0 -2.958952 -1.325277 -1.315274 7 1 0 -2.860889 1.173198 -1.480118 8 1 0 -1.232267 2.430571 -0.025029 9 6 0 -0.917768 -0.742999 1.455378 10 1 0 0.132759 -1.104184 1.628782 11 1 0 -1.513666 -1.112119 2.336915 12 6 0 -0.991795 0.775300 1.406650 13 1 0 -0.034513 1.224950 1.784421 14 1 0 -1.812063 1.111728 2.101915 15 6 0 0.250125 0.670804 -1.094241 16 6 0 1.367455 1.156605 -0.222533 17 6 0 1.483097 -1.115288 -0.252151 18 6 0 0.333681 -0.735971 -1.103498 19 8 0 2.075813 0.054378 0.277276 20 8 0 2.013853 -2.167263 0.069341 21 8 0 1.766122 2.259020 0.117906 22 1 0 -0.054748 1.271223 -1.962492 23 1 0 -0.082675 -1.425829 -1.834268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223474 0.8794819 0.6746843 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5777833901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998732 0.015649 -0.002194 -0.047793 Ang= 5.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.472778373706E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001571391 0.000151127 0.001715277 2 6 0.001380430 -0.005425258 -0.000810389 3 6 0.009159425 0.005781007 0.004864919 4 6 -0.002891941 0.005504562 -0.003110872 5 1 -0.000664274 -0.000231691 -0.000909161 6 1 -0.000403080 -0.000021103 -0.000067599 7 1 -0.000264328 0.000019455 -0.000325993 8 1 -0.003509436 0.002531305 -0.002929822 9 6 0.000709667 -0.001383492 0.000495327 10 1 -0.000149037 -0.002433371 0.002980607 11 1 0.000809442 0.000061394 -0.000393668 12 6 -0.000342254 -0.001203496 0.000393679 13 1 -0.000061947 0.000600039 -0.000053517 14 1 -0.000711693 -0.001149107 0.000817365 15 6 -0.009311248 -0.002038317 -0.007538327 16 6 0.000173920 -0.002375388 -0.001385138 17 6 -0.001061892 0.002828798 -0.000353504 18 6 0.004466868 -0.001404523 0.005535096 19 8 -0.000653598 0.001245994 -0.000071457 20 8 0.000686022 -0.000542315 -0.000038918 21 8 0.000094771 -0.000212943 -0.000172946 22 1 0.001225757 0.000100348 0.002668316 23 1 -0.000252963 -0.000403025 -0.001309276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009311248 RMS 0.002716325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006364383 RMS 0.001764417 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11832 0.00083 0.00406 0.00897 0.01045 Eigenvalues --- 0.01091 0.01345 0.01852 0.01956 0.02056 Eigenvalues --- 0.02401 0.02673 0.02767 0.02918 0.03301 Eigenvalues --- 0.03544 0.03691 0.03740 0.04218 0.04570 Eigenvalues --- 0.04831 0.05100 0.05665 0.06309 0.06858 Eigenvalues --- 0.08547 0.08976 0.09561 0.09811 0.10223 Eigenvalues --- 0.10673 0.11356 0.11647 0.13186 0.15171 Eigenvalues --- 0.16258 0.17615 0.24288 0.27894 0.29887 Eigenvalues --- 0.31186 0.31540 0.31979 0.33352 0.33926 Eigenvalues --- 0.34796 0.35619 0.35833 0.36121 0.36598 Eigenvalues --- 0.37034 0.38425 0.40404 0.41553 0.42734 Eigenvalues --- 0.48635 0.50263 0.63393 0.69365 0.75938 Eigenvalues --- 0.88665 1.17584 1.18864 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D56 D15 1 0.40501 0.23255 0.22982 -0.21535 -0.20791 D57 D8 D16 D17 D61 1 -0.20323 0.18579 -0.18077 -0.18010 0.15244 RFO step: Lambda0=2.450053649D-04 Lambda=-5.39117200D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.04213676 RMS(Int)= 0.00258719 Iteration 2 RMS(Cart)= 0.00315605 RMS(Int)= 0.00095651 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00095650 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65259 -0.00407 0.00000 -0.01172 -0.01140 2.64118 R2 2.64339 -0.00326 0.00000 -0.01220 -0.01186 2.63153 R3 2.07737 0.00005 0.00000 0.00048 0.00048 2.07785 R4 2.60942 0.00280 0.00000 0.01870 0.01867 2.62808 R5 2.07856 -0.00015 0.00000 -0.00038 -0.00038 2.07818 R6 2.09255 -0.00289 0.00000 -0.01121 -0.01121 2.08135 R7 2.83044 -0.00184 0.00000 -0.01698 -0.01691 2.81353 R8 2.08430 0.00009 0.00000 -0.00248 -0.00248 2.08182 R9 2.79920 0.00368 0.00000 0.01687 0.01739 2.81659 R10 4.38054 0.00502 0.00000 -0.22407 -0.22481 4.15573 R11 2.12469 0.00041 0.00000 0.00014 0.00073 2.12542 R12 2.12831 0.00013 0.00000 -0.00080 -0.00080 2.12751 R13 2.87405 -0.00139 0.00000 0.00009 -0.00023 2.87383 R14 4.37562 0.00122 0.00000 0.07855 0.07881 4.45444 R15 2.12229 -0.00027 0.00000 0.00094 0.00094 2.12323 R16 2.12912 0.00008 0.00000 0.00041 0.00041 2.12954 R17 2.83100 -0.00079 0.00000 -0.01655 -0.01631 2.81469 R18 2.66316 0.00075 0.00000 -0.00572 -0.00538 2.65779 R19 2.07639 -0.00160 0.00000 -0.01164 -0.01164 2.06475 R20 2.64999 0.00084 0.00000 0.01074 0.01054 2.66053 R21 2.30682 0.00011 0.00000 -0.00021 -0.00021 2.30661 R22 2.79643 0.00144 0.00000 0.01505 0.01442 2.81085 R23 2.67229 0.00021 0.00000 -0.00522 -0.00559 2.66670 R24 2.30803 -0.00083 0.00000 -0.00203 -0.00203 2.30599 R25 2.05562 0.00066 0.00000 0.00677 0.00677 2.06239 A1 2.06719 -0.00172 0.00000 -0.00648 -0.00613 2.06106 A2 2.09835 0.00049 0.00000 0.00170 0.00137 2.09971 A3 2.10757 0.00108 0.00000 0.00126 0.00101 2.10858 A4 2.06659 0.00114 0.00000 0.00111 0.00115 2.06773 A5 2.09310 -0.00014 0.00000 0.00628 0.00632 2.09943 A6 2.11323 -0.00093 0.00000 -0.00903 -0.00916 2.10407 A7 2.09776 -0.00210 0.00000 0.00209 0.00105 2.09881 A8 2.05673 0.00432 0.00000 0.02043 0.01862 2.07536 A9 1.99915 -0.00097 0.00000 0.01686 0.01627 2.01542 A10 2.09705 0.00001 0.00000 0.00591 0.00570 2.10275 A11 2.13688 -0.00175 0.00000 -0.03635 -0.03935 2.09753 A12 1.57733 0.00298 0.00000 0.02925 0.03147 1.60880 A13 2.01272 0.00149 0.00000 0.01205 0.01281 2.02552 A14 1.74190 -0.00303 0.00000 -0.03694 -0.03809 1.70382 A15 1.65044 0.00063 0.00000 0.06766 0.06844 1.71888 A16 1.89719 -0.00170 0.00000 -0.00033 0.00158 1.89877 A17 1.89178 0.00148 0.00000 -0.00185 -0.00170 1.89009 A18 1.97259 -0.00002 0.00000 0.01099 0.00945 1.98205 A19 1.84249 -0.00042 0.00000 0.00425 0.00410 1.84659 A20 1.95101 0.00225 0.00000 -0.00999 -0.01090 1.94011 A21 1.90340 -0.00161 0.00000 -0.00333 -0.00269 1.90072 A22 2.00551 0.00256 0.00000 -0.07573 -0.07498 1.93053 A23 1.99295 -0.00169 0.00000 -0.00818 -0.00926 1.98370 A24 1.92387 0.00219 0.00000 0.00500 0.00560 1.92947 A25 1.85717 -0.00092 0.00000 0.00416 0.00423 1.86140 A26 1.92563 -0.00066 0.00000 -0.00283 -0.00277 1.92286 A27 1.88994 0.00175 0.00000 0.01211 0.01267 1.90261 A28 1.86862 -0.00062 0.00000 -0.01009 -0.01022 1.85840 A29 1.85803 0.00141 0.00000 0.01120 0.01052 1.86856 A30 2.08236 -0.00129 0.00000 0.00391 0.00156 2.08392 A31 2.16124 0.00089 0.00000 0.04198 0.04037 2.20161 A32 1.90631 -0.00091 0.00000 -0.00277 -0.00249 1.90382 A33 2.34438 0.00018 0.00000 0.00701 0.00683 2.35121 A34 2.03249 0.00073 0.00000 -0.00418 -0.00436 2.02813 A35 1.58393 0.00048 0.00000 0.01782 0.01690 1.60084 A36 1.50710 0.00279 0.00000 -0.00514 -0.00411 1.50298 A37 1.61454 -0.00170 0.00000 -0.00702 -0.00674 1.60780 A38 1.90597 -0.00023 0.00000 -0.00122 -0.00089 1.90508 A39 2.35995 0.00079 0.00000 -0.00402 -0.00439 2.35556 A40 2.01721 -0.00057 0.00000 0.00516 0.00517 2.02238 A41 1.80453 0.00636 0.00000 0.05025 0.05073 1.85527 A42 1.76494 -0.00149 0.00000 -0.01578 -0.01709 1.74785 A43 1.48516 -0.00206 0.00000 0.08054 0.08211 1.56727 A44 1.87355 -0.00102 0.00000 -0.00728 -0.00733 1.86621 A45 2.23290 -0.00036 0.00000 -0.02904 -0.03473 2.19817 A46 2.11909 0.00041 0.00000 -0.00885 -0.01178 2.10731 A47 1.88071 0.00074 0.00000 0.00010 -0.00031 1.88039 D1 0.00126 -0.00021 0.00000 0.00509 0.00436 0.00562 D2 -2.98857 -0.00064 0.00000 0.01789 0.01716 -2.97142 D3 2.99191 -0.00124 0.00000 -0.02104 -0.02123 2.97068 D4 0.00208 -0.00167 0.00000 -0.00825 -0.00843 -0.00635 D5 3.09982 -0.00321 0.00000 -0.10481 -0.10419 2.99563 D6 -0.59505 -0.00103 0.00000 -0.02244 -0.02236 -0.61741 D7 0.11000 -0.00212 0.00000 -0.07856 -0.07850 0.03150 D8 2.69832 0.00006 0.00000 0.00380 0.00334 2.70165 D9 -2.93161 -0.00112 0.00000 -0.01410 -0.01425 -2.94587 D10 0.51064 -0.00034 0.00000 0.05753 0.05651 0.56716 D11 -1.15873 -0.00288 0.00000 -0.03895 -0.03904 -1.19776 D12 0.05640 -0.00062 0.00000 -0.02565 -0.02568 0.03071 D13 -2.78453 0.00016 0.00000 0.04598 0.04508 -2.73945 D14 1.82928 -0.00237 0.00000 -0.05049 -0.05046 1.77882 D15 0.67749 -0.00007 0.00000 -0.04435 -0.04403 0.63346 D16 2.85653 -0.00048 0.00000 -0.05035 -0.05028 2.80626 D17 -1.40634 -0.00061 0.00000 -0.05744 -0.05717 -1.46351 D18 -2.98690 0.00152 0.00000 0.02876 0.02921 -2.95769 D19 -0.80785 0.00111 0.00000 0.02276 0.02296 -0.78490 D20 1.21245 0.00098 0.00000 0.01567 0.01607 1.22852 D21 -2.56047 -0.00199 0.00000 -0.11144 -0.11002 -2.67049 D22 1.72824 -0.00139 0.00000 -0.11530 -0.11477 1.61346 D23 -0.38373 -0.00038 0.00000 -0.11689 -0.11629 -0.50002 D24 0.86835 -0.00104 0.00000 -0.04253 -0.04163 0.82673 D25 -1.12612 -0.00044 0.00000 -0.04639 -0.04638 -1.17250 D26 3.04510 0.00058 0.00000 -0.04798 -0.04790 2.99720 D27 -0.93116 0.00176 0.00000 -0.03749 -0.03697 -0.96813 D28 -2.92564 0.00236 0.00000 -0.04135 -0.04173 -2.96736 D29 1.24559 0.00338 0.00000 -0.04294 -0.04325 1.20234 D30 1.03691 -0.00042 0.00000 -0.00784 -0.00558 1.03132 D31 2.97507 -0.00008 0.00000 -0.00567 -0.00419 2.97088 D32 -1.19481 -0.00005 0.00000 -0.00066 -0.00145 -1.19626 D33 -3.13928 -0.00013 0.00000 0.00012 0.00178 -3.13750 D34 -1.20111 0.00021 0.00000 0.00229 0.00317 -1.19794 D35 0.91219 0.00024 0.00000 0.00730 0.00592 0.91811 D36 -1.10263 0.00101 0.00000 0.02182 0.02295 -1.07968 D37 0.83554 0.00135 0.00000 0.02399 0.02434 0.85988 D38 2.94884 0.00138 0.00000 0.02900 0.02708 2.97592 D39 0.79665 -0.00233 0.00000 -0.05350 -0.05366 0.74299 D40 2.82313 -0.00163 0.00000 -0.05361 -0.05275 2.77038 D41 -1.39276 -0.00262 0.00000 -0.06037 -0.05930 -1.45207 D42 -0.19494 0.00236 0.00000 0.11227 0.11228 -0.08266 D43 -2.37306 0.00127 0.00000 0.11412 0.11404 -2.25901 D44 1.87032 0.00136 0.00000 0.12079 0.12054 1.99086 D45 1.95224 0.00182 0.00000 0.11244 0.11306 2.06529 D46 -0.22588 0.00072 0.00000 0.11429 0.11482 -0.11106 D47 -2.26569 0.00081 0.00000 0.12096 0.12132 -2.14437 D48 -2.30030 0.00162 0.00000 0.10976 0.11013 -2.19017 D49 1.80477 0.00052 0.00000 0.11161 0.11189 1.91666 D50 -0.23504 0.00062 0.00000 0.11829 0.11839 -0.11665 D51 -0.10035 0.00242 0.00000 0.02619 0.02536 -0.07500 D52 1.80546 0.00213 0.00000 0.02388 0.02341 1.82888 D53 -2.46217 0.00170 0.00000 0.02931 0.02890 -2.43327 D54 -0.01198 0.00086 0.00000 0.02632 0.02586 0.01388 D55 3.12471 0.00086 0.00000 0.04001 0.03988 -3.11860 D56 -2.56473 -0.00101 0.00000 -0.07040 -0.07030 -2.63503 D57 0.57195 -0.00101 0.00000 -0.05671 -0.05628 0.51568 D58 1.85679 -0.00085 0.00000 -0.03045 -0.03150 1.82529 D59 -0.00003 -0.00138 0.00000 -0.03048 -0.03011 -0.03013 D60 -2.78142 0.00145 0.00000 0.10598 0.10332 -2.67810 D61 -1.90722 0.00021 0.00000 0.05485 0.05541 -1.85182 D62 2.51915 -0.00031 0.00000 0.05483 0.05680 2.57595 D63 -0.26225 0.00251 0.00000 0.19128 0.19023 -0.07202 D64 0.01937 0.00006 0.00000 -0.01049 -0.00995 0.00942 D65 -3.11830 0.00006 0.00000 -0.02146 -0.02109 -3.13939 D66 -0.36480 -0.00145 0.00000 -0.02023 -0.01967 -0.38446 D67 1.51984 0.00460 0.00000 0.02621 0.02670 1.54654 D68 -1.95354 0.00183 0.00000 -0.10455 -0.10414 -2.05768 D69 -1.87271 -0.00458 0.00000 -0.02101 -0.02118 -1.89389 D70 0.01192 0.00147 0.00000 0.02544 0.02519 0.03711 D71 2.82173 -0.00130 0.00000 -0.10532 -0.10565 2.71607 D72 1.28139 -0.00332 0.00000 -0.01256 -0.01264 1.26875 D73 -3.11716 0.00273 0.00000 0.03389 0.03372 -3.08343 D74 -0.30735 -0.00004 0.00000 -0.09687 -0.09712 -0.40447 D75 -1.58194 -0.00243 0.00000 -0.02583 -0.02543 -1.60736 D76 -0.01942 -0.00093 0.00000 -0.00863 -0.00887 -0.02829 D77 3.11240 -0.00190 0.00000 -0.01530 -0.01565 3.09675 Item Value Threshold Converged? Maximum Force 0.006364 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.210291 0.001800 NO RMS Displacement 0.042798 0.001200 NO Predicted change in Energy=-3.582694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368773 -0.317002 -0.674930 2 6 0 2.129169 1.057225 -0.761685 3 6 0 1.573275 -1.068186 0.186518 4 6 0 1.116533 1.604259 0.018974 5 1 0 0.774747 2.637356 -0.152859 6 1 0 2.620955 1.657898 -1.540614 7 1 0 3.045929 -0.808269 -1.388461 8 1 0 1.636029 -2.167791 0.182631 9 6 0 0.807583 1.026651 1.357794 10 1 0 -0.271452 1.231193 1.600381 11 1 0 1.406666 1.584996 2.130352 12 6 0 1.123170 -0.456968 1.467343 13 1 0 0.237504 -1.012074 1.879477 14 1 0 1.962168 -0.600255 2.205896 15 6 0 -0.178828 -0.793981 -1.039671 16 6 0 -1.173305 -1.361550 -0.087096 17 6 0 -1.631506 0.859613 -0.288668 18 6 0 -0.446078 0.582929 -1.143461 19 8 0 -2.029187 -0.333376 0.351633 20 8 0 -2.311130 1.844475 -0.049420 21 8 0 -1.384174 -2.471857 0.374021 22 1 0 0.236205 -1.430835 -1.824516 23 1 0 -0.216846 1.217135 -2.001552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397653 0.000000 3 C 1.392547 2.392797 0.000000 4 C 2.396007 1.390722 2.716367 0.000000 5 H 3.397309 2.168396 3.805768 1.101650 0.000000 6 H 2.170998 1.099724 3.392957 2.167598 2.508722 7 H 1.099550 2.171029 2.171825 3.394663 4.307820 8 H 2.167428 3.396417 1.101401 3.811171 4.893240 9 C 2.893905 2.497943 2.519229 1.490477 2.208512 10 H 3.813756 3.372328 3.269430 2.136943 2.479048 11 H 3.523188 3.027281 3.293269 2.131306 2.592265 12 C 2.482025 2.876348 1.488857 2.519221 3.510170 13 H 3.398592 3.851770 2.157208 3.328568 4.211575 14 H 2.923135 3.403184 2.109048 3.218324 4.178016 15 C 2.617406 2.971715 2.156060 2.924080 3.670124 16 C 3.739378 4.148720 2.775721 3.748418 4.448650 17 C 4.187583 3.795454 3.769991 2.863714 2.994807 18 C 2.992119 2.646244 2.927936 2.199119 2.586963 19 O 4.516210 4.523845 3.680346 3.709535 4.116043 20 O 5.192757 4.565450 4.860850 3.436750 3.187788 21 O 4.452899 5.107624 3.279018 4.795239 5.571589 22 H 2.666461 3.302024 2.442034 3.658583 4.431099 23 H 3.286172 2.658313 3.635228 2.451590 2.533367 6 7 8 9 10 6 H 0.000000 7 H 2.507137 0.000000 8 H 4.309936 2.510866 0.000000 9 C 3.476718 3.989868 3.503112 0.000000 10 H 4.291147 4.908931 4.147480 1.124723 0.000000 11 H 3.867273 4.560367 4.234340 1.125831 1.795028 12 C 3.970368 3.460640 2.200097 1.520763 2.193754 13 H 4.950416 4.313723 2.484118 2.180262 2.317149 14 H 4.423753 3.759948 2.580143 2.167755 2.951255 15 C 3.755189 3.243597 2.583619 3.167893 3.328631 16 C 5.062232 4.449900 2.935155 3.422737 3.222303 17 C 4.504227 5.086234 4.479295 2.947523 2.357186 18 C 3.274138 3.766905 3.695963 2.832814 2.824785 19 O 5.400889 5.386117 4.102128 3.302923 2.663998 20 O 5.155961 6.126024 5.633133 3.517877 2.694113 21 O 6.063149 5.049721 3.041499 4.243956 4.056438 22 H 3.912532 2.910719 2.555631 4.061134 4.367382 23 H 2.908583 3.888939 4.434132 3.517236 3.602375 11 12 13 14 15 11 H 0.000000 12 C 2.165541 0.000000 13 H 2.859135 1.123567 0.000000 14 H 2.256016 1.126902 1.802945 0.000000 15 C 4.268767 2.844978 2.956742 3.892955 0.000000 16 C 4.500606 2.916907 2.445388 3.958355 1.489470 17 C 3.950737 3.522102 3.420126 4.611784 2.325650 18 C 3.892897 3.218730 3.485609 4.291592 1.406440 19 O 4.318458 3.346258 2.816528 4.409130 2.360447 20 O 4.317492 4.403592 4.286730 5.415185 3.533943 21 O 5.227958 3.397338 2.650887 4.249313 2.503329 22 H 5.109422 3.545626 3.727590 4.462402 1.092620 23 H 4.454632 4.078174 4.498689 5.074803 2.229630 16 17 18 19 20 16 C 0.000000 17 C 2.276872 0.000000 18 C 2.329327 1.487436 0.000000 19 O 1.407892 1.411155 2.362447 0.000000 20 O 3.402156 1.220279 2.503366 2.232347 0.000000 21 O 1.220605 3.405734 3.537583 2.233751 4.435006 22 H 2.238336 3.330664 2.232619 3.327468 4.513040 23 H 3.351056 2.250124 1.091369 3.350544 2.930938 21 22 23 21 O 0.000000 22 H 2.922828 0.000000 23 H 4.540338 2.692274 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 -2.318044 0.596063 -0.685737 2 6 0 -2.276239 -0.799960 -0.632754 3 6 0 -1.402693 1.309152 0.084212 4 6 0 -1.330482 -1.404251 0.188516 5 1 0 -1.141836 -2.487492 0.120445 6 1 0 -2.867697 -1.399797 -1.339696 7 1 0 -2.937848 1.104416 -1.438354 8 1 0 -1.310412 2.400449 -0.032581 9 6 0 -0.908616 -0.744718 1.456809 10 1 0 0.136937 -1.075393 1.706759 11 1 0 -1.559838 -1.131399 2.289805 12 6 0 -1.009661 0.772138 1.416067 13 1 0 -0.044338 1.234078 1.758364 14 1 0 -1.800645 1.107081 2.145495 15 6 0 0.260908 0.666148 -1.127222 16 6 0 1.349777 1.179271 -0.249959 17 6 0 1.485947 -1.093401 -0.226159 18 6 0 0.329254 -0.738169 -1.091223 19 8 0 2.063867 0.089119 0.282773 20 8 0 2.026468 -2.135882 0.105734 21 8 0 1.726510 2.288946 0.091464 22 1 0 -0.080868 1.273342 -1.968841 23 1 0 -0.009121 -1.416390 -1.876465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200888 0.8851301 0.6787596 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9030649527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.002651 0.000637 -0.010196 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497592615009E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254046 0.000353467 -0.002638449 2 6 0.000883605 0.001694528 -0.000599573 3 6 0.004184433 0.000129018 0.001751265 4 6 0.000767323 -0.000753211 0.000944741 5 1 -0.000200570 0.000107509 0.000164410 6 1 0.000168616 -0.000136509 -0.000143534 7 1 0.000191702 0.000063784 0.000006810 8 1 -0.002127550 -0.000962830 -0.001408863 9 6 -0.000917761 0.002465489 -0.001209058 10 1 0.000144256 -0.001983347 0.002061234 11 1 0.000667418 0.000504080 -0.000935744 12 6 -0.001644578 0.000494223 0.001521910 13 1 -0.000283276 0.000180981 -0.000285083 14 1 -0.000455340 -0.000067614 0.000543132 15 6 -0.002347152 -0.004235103 -0.000109075 16 6 -0.000641817 -0.000795133 0.000892252 17 6 -0.000521300 0.000601997 -0.000306635 18 6 -0.000820493 0.000038280 -0.000363548 19 8 0.000185100 0.000567845 -0.000509520 20 8 0.000330216 0.000792997 0.000384723 21 8 -0.000583050 -0.000434190 -0.000320375 22 1 0.002461086 0.000467980 0.000287151 23 1 0.000305087 0.000905756 0.000271827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235103 RMS 0.001215056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003996872 RMS 0.000697676 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11845 0.00297 0.00460 0.00934 0.01090 Eigenvalues --- 0.01155 0.01353 0.01908 0.01968 0.02063 Eigenvalues --- 0.02407 0.02680 0.02770 0.02923 0.03310 Eigenvalues --- 0.03549 0.03699 0.03750 0.04224 0.04590 Eigenvalues --- 0.04864 0.05090 0.05675 0.06313 0.07396 Eigenvalues --- 0.08556 0.08998 0.09599 0.09969 0.10388 Eigenvalues --- 0.10687 0.11359 0.11701 0.13252 0.15175 Eigenvalues --- 0.16306 0.17648 0.24311 0.27928 0.29879 Eigenvalues --- 0.31197 0.31542 0.31981 0.33379 0.33936 Eigenvalues --- 0.34804 0.35621 0.35844 0.36125 0.36612 Eigenvalues --- 0.37050 0.38444 0.40388 0.41577 0.42839 Eigenvalues --- 0.48585 0.50301 0.63373 0.69292 0.75916 Eigenvalues --- 0.88625 1.17584 1.18871 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D56 D15 1 -0.40640 -0.23432 -0.23287 0.21009 0.20870 D57 D8 D16 D17 D61 1 0.20047 -0.18875 0.18214 0.18181 -0.15729 RFO step: Lambda0=6.685597166D-06 Lambda=-1.37029125D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03370123 RMS(Int)= 0.00074758 Iteration 2 RMS(Cart)= 0.00094292 RMS(Int)= 0.00027044 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00027044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64118 -0.00009 0.00000 -0.00348 -0.00332 2.63787 R2 2.63153 0.00160 0.00000 0.00759 0.00785 2.63938 R3 2.07785 0.00009 0.00000 -0.00020 -0.00020 2.07765 R4 2.62808 0.00099 0.00000 0.00796 0.00785 2.63594 R5 2.07818 0.00010 0.00000 -0.00035 -0.00035 2.07783 R6 2.08135 0.00085 0.00000 0.00344 0.00344 2.08478 R7 2.81353 0.00231 0.00000 0.00557 0.00572 2.81925 R8 2.08182 0.00014 0.00000 0.00089 0.00089 2.08271 R9 2.81659 -0.00049 0.00000 -0.00336 -0.00333 2.81326 R10 4.15573 0.00161 0.00000 -0.04835 -0.04883 4.10690 R11 2.12542 0.00010 0.00000 0.00069 0.00107 2.12649 R12 2.12751 -0.00004 0.00000 0.00088 0.00088 2.12839 R13 2.87383 -0.00010 0.00000 0.00295 0.00279 2.87662 R14 4.45444 0.00040 0.00000 0.10493 0.10520 4.55963 R15 2.12323 0.00003 0.00000 0.00098 0.00098 2.12422 R16 2.12954 0.00003 0.00000 -0.00206 -0.00206 2.12748 R17 2.81469 0.00109 0.00000 0.00076 0.00073 2.81542 R18 2.65779 0.00400 0.00000 0.01072 0.01057 2.66836 R19 2.06475 0.00046 0.00000 0.00081 0.00081 2.06556 R20 2.66053 0.00038 0.00000 0.00206 0.00219 2.66272 R21 2.30661 0.00037 0.00000 0.00010 0.00010 2.30671 R22 2.81085 0.00026 0.00000 -0.00362 -0.00400 2.80685 R23 2.66670 0.00004 0.00000 -0.00274 -0.00262 2.66407 R24 2.30599 0.00053 0.00000 0.00096 0.00096 2.30696 R25 2.06239 0.00038 0.00000 0.00158 0.00158 2.06396 A1 2.06106 -0.00094 0.00000 -0.00158 -0.00146 2.05960 A2 2.09971 0.00032 0.00000 0.00261 0.00256 2.10227 A3 2.10858 0.00059 0.00000 0.00025 0.00018 2.10875 A4 2.06773 -0.00010 0.00000 -0.00633 -0.00659 2.06115 A5 2.09943 -0.00026 0.00000 0.00190 0.00203 2.10146 A6 2.10407 0.00030 0.00000 0.00308 0.00318 2.10726 A7 2.09881 -0.00022 0.00000 0.00251 0.00186 2.10067 A8 2.07536 0.00074 0.00000 0.01238 0.01189 2.08725 A9 2.01542 0.00011 0.00000 0.00919 0.00869 2.02411 A10 2.10275 -0.00086 0.00000 -0.00227 -0.00210 2.10064 A11 2.09753 0.00117 0.00000 -0.00369 -0.00429 2.09324 A12 1.60880 0.00034 0.00000 0.00236 0.00267 1.61146 A13 2.02552 -0.00030 0.00000 0.00144 0.00173 2.02725 A14 1.70382 0.00024 0.00000 -0.01378 -0.01420 1.68961 A15 1.71888 -0.00063 0.00000 0.02395 0.02416 1.74303 A16 1.89877 0.00090 0.00000 0.03386 0.03469 1.93346 A17 1.89009 -0.00044 0.00000 -0.02031 -0.02058 1.86951 A18 1.98205 -0.00023 0.00000 -0.00225 -0.00273 1.97932 A19 1.84659 0.00000 0.00000 0.00695 0.00706 1.85365 A20 1.94011 -0.00072 0.00000 -0.02619 -0.02648 1.91362 A21 1.90072 0.00050 0.00000 0.00842 0.00873 1.90945 A22 1.93053 -0.00002 0.00000 -0.07236 -0.07193 1.85860 A23 1.98370 -0.00050 0.00000 -0.00208 -0.00272 1.98097 A24 1.92947 0.00062 0.00000 -0.00573 -0.00559 1.92388 A25 1.86140 0.00000 0.00000 0.01271 0.01289 1.87429 A26 1.92286 -0.00040 0.00000 -0.00550 -0.00541 1.91745 A27 1.90261 0.00042 0.00000 0.00603 0.00619 1.90880 A28 1.85840 -0.00010 0.00000 -0.00478 -0.00482 1.85358 A29 1.86856 -0.00041 0.00000 -0.00481 -0.00525 1.86330 A30 2.08392 0.00094 0.00000 0.01603 0.01633 2.10025 A31 2.20161 -0.00040 0.00000 -0.00712 -0.00699 2.19462 A32 1.90382 -0.00050 0.00000 0.00084 0.00065 1.90447 A33 2.35121 0.00039 0.00000 0.00120 0.00127 2.35247 A34 2.02813 0.00011 0.00000 -0.00195 -0.00189 2.02624 A35 1.60084 -0.00023 0.00000 0.02097 0.02057 1.62141 A36 1.50298 0.00085 0.00000 0.01425 0.01440 1.51738 A37 1.60780 -0.00034 0.00000 -0.04019 -0.03991 1.56790 A38 1.90508 -0.00009 0.00000 -0.00063 -0.00095 1.90413 A39 2.35556 0.00007 0.00000 -0.00143 -0.00129 2.35427 A40 2.02238 0.00002 0.00000 0.00227 0.00238 2.02476 A41 1.85527 0.00096 0.00000 0.01659 0.01700 1.87226 A42 1.74785 0.00017 0.00000 -0.01993 -0.02071 1.72714 A43 1.56727 -0.00117 0.00000 0.00340 0.00344 1.57071 A44 1.86621 -0.00032 0.00000 0.00312 0.00329 1.86950 A45 2.19817 0.00062 0.00000 0.00117 0.00106 2.19923 A46 2.10731 -0.00023 0.00000 -0.00549 -0.00547 2.10184 A47 1.88039 0.00133 0.00000 0.00255 0.00252 1.88291 D1 0.00562 -0.00014 0.00000 -0.01126 -0.01126 -0.00565 D2 -2.97142 0.00023 0.00000 -0.00232 -0.00246 -2.97387 D3 2.97068 -0.00029 0.00000 -0.00310 -0.00297 2.96771 D4 -0.00635 0.00007 0.00000 0.00584 0.00583 -0.00052 D5 2.99563 -0.00115 0.00000 -0.04283 -0.04265 2.95297 D6 -0.61741 0.00035 0.00000 0.01656 0.01675 -0.60066 D7 0.03150 -0.00096 0.00000 -0.05128 -0.05123 -0.01972 D8 2.70165 0.00054 0.00000 0.00811 0.00817 2.70983 D9 -2.94587 0.00039 0.00000 0.02219 0.02207 -2.92379 D10 0.56716 0.00041 0.00000 0.03598 0.03589 0.60304 D11 -1.19776 0.00075 0.00000 0.00717 0.00680 -1.19096 D12 0.03071 -0.00003 0.00000 0.01310 0.01312 0.04383 D13 -2.73945 -0.00001 0.00000 0.02689 0.02693 -2.71252 D14 1.77882 0.00033 0.00000 -0.00192 -0.00216 1.77666 D15 0.63346 -0.00018 0.00000 -0.04655 -0.04655 0.58690 D16 2.80626 -0.00060 0.00000 -0.05995 -0.06008 2.74618 D17 -1.46351 -0.00040 0.00000 -0.06145 -0.06150 -1.52501 D18 -2.95769 0.00115 0.00000 0.00826 0.00846 -2.94923 D19 -0.78490 0.00073 0.00000 -0.00515 -0.00506 -0.78996 D20 1.22852 0.00093 0.00000 -0.00664 -0.00648 1.22204 D21 -2.67049 0.00005 0.00000 -0.05513 -0.05501 -2.72549 D22 1.61346 -0.00018 0.00000 -0.07022 -0.07017 1.54330 D23 -0.50002 -0.00036 0.00000 -0.06507 -0.06508 -0.56509 D24 0.82673 0.00020 0.00000 -0.04123 -0.04103 0.78570 D25 -1.17250 -0.00003 0.00000 -0.05632 -0.05619 -1.22870 D26 2.99720 -0.00021 0.00000 -0.05116 -0.05110 2.94610 D27 -0.96813 0.00034 0.00000 -0.03866 -0.03823 -1.00636 D28 -2.96736 0.00011 0.00000 -0.05375 -0.05340 -3.02076 D29 1.20234 -0.00007 0.00000 -0.04860 -0.04831 1.15403 D30 1.03132 0.00129 0.00000 0.01730 0.01733 1.04865 D31 2.97088 0.00130 0.00000 0.01812 0.01790 2.98879 D32 -1.19626 0.00084 0.00000 0.01114 0.01095 -1.18531 D33 -3.13750 0.00051 0.00000 0.01369 0.01391 -3.12358 D34 -1.19794 0.00052 0.00000 0.01451 0.01449 -1.18345 D35 0.91811 0.00007 0.00000 0.00753 0.00753 0.92564 D36 -1.07968 0.00011 0.00000 0.01740 0.01770 -1.06198 D37 0.85988 0.00012 0.00000 0.01822 0.01827 0.87815 D38 2.97592 -0.00033 0.00000 0.01124 0.01132 2.98724 D39 0.74299 -0.00028 0.00000 -0.01903 -0.01859 0.72440 D40 2.77038 -0.00035 0.00000 -0.02267 -0.02172 2.74865 D41 -1.45207 -0.00014 0.00000 -0.02231 -0.02116 -1.47322 D42 -0.08266 0.00030 0.00000 0.06679 0.06646 -0.01620 D43 -2.25901 0.00016 0.00000 0.08028 0.08004 -2.17898 D44 1.99086 0.00027 0.00000 0.08567 0.08535 2.07621 D45 2.06529 0.00076 0.00000 0.08963 0.08970 2.15499 D46 -0.11106 0.00063 0.00000 0.10312 0.10328 -0.00778 D47 -2.14437 0.00074 0.00000 0.10851 0.10859 -2.03579 D48 -2.19017 0.00065 0.00000 0.08815 0.08826 -2.10191 D49 1.91666 0.00051 0.00000 0.10164 0.10184 2.01850 D50 -0.11665 0.00062 0.00000 0.10703 0.10715 -0.00950 D51 -0.07500 0.00098 0.00000 0.02938 0.02937 -0.04563 D52 1.82888 0.00091 0.00000 0.02758 0.02770 1.85658 D53 -2.43327 0.00095 0.00000 0.03229 0.03230 -2.40097 D54 0.01388 -0.00034 0.00000 -0.03655 -0.03665 -0.02277 D55 -3.11860 -0.00042 0.00000 -0.04999 -0.04992 3.11466 D56 -2.63503 -0.00040 0.00000 -0.04069 -0.04087 -2.67590 D57 0.51568 -0.00048 0.00000 -0.05414 -0.05414 0.46153 D58 1.82529 0.00076 0.00000 0.02272 0.02221 1.84749 D59 -0.03013 0.00030 0.00000 0.03708 0.03722 0.00709 D60 -2.67810 0.00027 0.00000 0.04105 0.04103 -2.63707 D61 -1.85182 0.00131 0.00000 0.03575 0.03527 -1.81655 D62 2.57595 0.00086 0.00000 0.05010 0.05028 2.62623 D63 -0.07202 0.00082 0.00000 0.05407 0.05409 -0.01793 D64 0.00942 0.00022 0.00000 0.01984 0.02008 0.02950 D65 -3.13939 0.00029 0.00000 0.03050 0.03058 -3.10880 D66 -0.38446 -0.00039 0.00000 -0.01510 -0.01534 -0.39981 D67 1.54654 0.00063 0.00000 -0.00391 -0.00401 1.54253 D68 -2.05768 0.00096 0.00000 -0.00553 -0.00553 -2.06321 D69 -1.89389 -0.00121 0.00000 -0.03744 -0.03767 -1.93156 D70 0.03711 -0.00019 0.00000 -0.02625 -0.02633 0.01077 D71 2.71607 0.00014 0.00000 -0.02788 -0.02786 2.68822 D72 1.26875 -0.00109 0.00000 -0.05118 -0.05138 1.21737 D73 -3.08343 -0.00007 0.00000 -0.03998 -0.04005 -3.12348 D74 -0.40447 0.00025 0.00000 -0.04161 -0.04157 -0.44604 D75 -1.60736 -0.00011 0.00000 -0.02394 -0.02359 -1.63096 D76 -0.02829 -0.00005 0.00000 0.00329 0.00323 -0.02505 D77 3.09675 -0.00014 0.00000 0.01404 0.01400 3.11076 Item Value Threshold Converged? Maximum Force 0.003997 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.137512 0.001800 NO RMS Displacement 0.033790 0.001200 NO Predicted change in Energy=-8.079315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.376000 -0.297588 -0.679425 2 6 0 2.121351 1.071945 -0.769234 3 6 0 1.589807 -1.055120 0.191678 4 6 0 1.093083 1.601429 0.010506 5 1 0 0.722414 2.622585 -0.175281 6 1 0 2.603214 1.677514 -1.550312 7 1 0 3.060321 -0.784794 -1.388733 8 1 0 1.632421 -2.157213 0.165770 9 6 0 0.822182 1.040918 1.362805 10 1 0 -0.240710 1.242083 1.672750 11 1 0 1.473403 1.601878 2.090666 12 6 0 1.112787 -0.449551 1.468962 13 1 0 0.199930 -0.991244 1.838872 14 1 0 1.913670 -0.619646 2.241690 15 6 0 -0.170602 -0.821911 -1.023833 16 6 0 -1.197403 -1.379473 -0.099456 17 6 0 -1.607743 0.854979 -0.277440 18 6 0 -0.432025 0.561153 -1.136237 19 8 0 -2.030754 -0.335291 0.348469 20 8 0 -2.256008 1.856200 -0.017380 21 8 0 -1.456942 -2.493707 0.326127 22 1 0 0.276649 -1.452068 -1.796891 23 1 0 -0.208844 1.188507 -2.001988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395898 0.000000 3 C 1.396701 2.393804 0.000000 4 C 2.393354 1.394877 2.708655 0.000000 5 H 3.393512 2.171242 3.796386 1.102122 0.000000 6 H 2.170506 1.099540 3.395411 2.173117 2.514216 7 H 1.099447 2.170927 2.175589 3.394400 4.306798 8 H 2.173814 3.397167 1.103220 3.800313 4.877591 9 C 2.894245 2.496877 2.520747 1.488715 2.208469 10 H 3.840636 3.401700 3.289607 2.161293 2.499722 11 H 3.477939 2.979882 3.267927 2.114642 2.596217 12 C 2.496871 2.888195 1.491884 2.516744 3.506273 13 H 3.399744 3.840680 2.156174 3.295845 4.170079 14 H 2.974959 3.459808 2.120631 3.253417 4.215792 15 C 2.622730 2.984051 2.151951 2.922214 3.658152 16 C 3.778365 4.179973 2.821081 3.760876 4.439359 17 C 4.166558 3.767635 3.754047 2.816835 2.926516 18 C 2.971719 2.629701 2.909210 2.173280 2.550621 19 O 4.525204 4.524329 3.694753 3.690997 4.074712 20 O 5.150981 4.510168 4.828021 3.358883 3.079493 21 O 4.530510 5.168933 3.371986 4.834499 5.583677 22 H 2.643639 3.290842 2.415855 3.641029 4.408075 23 H 3.261759 2.638765 3.616791 2.432210 2.502135 6 7 8 9 10 6 H 0.000000 7 H 2.509584 0.000000 8 H 4.311902 2.517719 0.000000 9 C 3.473267 3.989167 3.509618 0.000000 10 H 4.320374 4.937379 4.163511 1.125288 0.000000 11 H 3.812993 4.507852 4.226261 1.126297 1.800636 12 C 3.982687 3.474435 2.210077 1.522241 2.176031 13 H 4.938078 4.317626 2.492145 2.177962 2.282435 14 H 4.486836 3.810781 2.598587 2.172845 2.903633 15 C 3.770725 3.251676 2.539503 3.186188 3.396549 16 C 5.088697 4.488217 2.946714 3.474942 3.305833 17 C 4.475368 5.070961 4.446166 2.937604 2.412855 18 C 3.260429 3.751241 3.653309 2.836974 2.896666 19 O 5.397260 5.398053 4.095318 3.325970 2.728752 20 O 5.098417 6.092521 5.591145 3.470570 2.700945 21 O 6.115961 5.125114 3.111769 4.331592 4.153161 22 H 3.907427 2.891483 2.487445 4.061560 4.423180 23 H 2.889777 3.867485 4.391272 3.522305 3.675266 11 12 13 14 15 11 H 0.000000 12 C 2.173688 0.000000 13 H 2.899899 1.124088 0.000000 14 H 2.269761 1.125812 1.799237 0.000000 15 C 4.275232 2.828386 2.891547 3.879271 0.000000 16 C 4.562706 2.943072 2.420821 3.966998 1.489854 17 C 3.957176 3.486116 3.339909 4.573935 2.331187 18 C 3.889302 3.192966 3.414758 4.278663 1.412035 19 O 4.366577 3.339224 2.761798 4.384476 2.362240 20 O 4.291508 4.344477 4.193476 5.349713 3.540360 21 O 5.336135 3.476803 2.700189 4.306102 2.504389 22 H 5.086444 3.517097 3.665654 4.436542 1.093047 23 H 4.444170 4.059241 4.435156 5.077724 2.236075 16 17 18 19 20 16 C 0.000000 17 C 2.278778 0.000000 18 C 2.329537 1.485320 0.000000 19 O 1.409052 1.409767 2.358792 0.000000 20 O 3.405431 1.220788 2.501180 2.233208 0.000000 21 O 1.220656 3.405985 3.538521 2.233499 4.436011 22 H 2.249308 3.343969 2.234221 3.342735 4.530525 23 H 3.345354 2.245489 1.092203 3.341551 2.928372 21 22 23 21 O 0.000000 22 H 2.932160 0.000000 23 H 4.531729 2.692657 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 -2.300196 0.696243 -0.671941 2 6 0 -2.305431 -0.699550 -0.655624 3 6 0 -1.361810 1.357916 0.123292 4 6 0 -1.369454 -1.350616 0.147957 5 1 0 -1.199335 -2.434053 0.038885 6 1 0 -2.914099 -1.262234 -1.378051 7 1 0 -2.903965 1.247160 -1.407289 8 1 0 -1.201114 2.443451 0.009784 9 6 0 -0.959106 -0.749422 1.446593 10 1 0 0.057283 -1.120980 1.755090 11 1 0 -1.680379 -1.122357 2.227124 12 6 0 -0.966387 0.772774 1.437434 13 1 0 0.041483 1.161391 1.748479 14 1 0 -1.698447 1.147238 2.206406 15 6 0 0.287852 0.709265 -1.096855 16 6 0 1.427315 1.134270 -0.236239 17 6 0 1.412784 -1.144457 -0.240890 18 6 0 0.286093 -0.702760 -1.102079 19 8 0 2.066835 -0.009836 0.280929 20 8 0 1.872739 -2.226253 0.088478 21 8 0 1.900702 2.209665 0.094562 22 1 0 -0.058576 1.351205 -1.910889 23 1 0 -0.075028 -1.341402 -1.911174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197564 0.8834810 0.6774644 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7931417863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.009727 -0.000387 0.023882 Ang= -2.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503633119083E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471526 0.001065206 0.000770305 2 6 0.000930171 -0.001352859 -0.000516035 3 6 -0.001761276 -0.000037293 -0.000239399 4 6 -0.003217347 -0.000413219 -0.001889294 5 1 0.000503069 0.000503076 0.000761781 6 1 0.000072796 0.000074757 0.000129903 7 1 0.000047050 -0.000042205 0.000225011 8 1 0.000254999 0.000638463 0.000484223 9 6 0.000358144 -0.000293713 0.000772432 10 1 0.000706427 0.000568414 -0.000861071 11 1 0.000024784 -0.000411226 0.000244821 12 6 0.000572402 -0.000805661 -0.000914396 13 1 0.000023010 -0.000193500 -0.000190125 14 1 0.000178464 0.000271479 -0.000105390 15 6 -0.000124260 -0.000503237 0.000853936 16 6 0.000514336 -0.000435162 -0.000076651 17 6 -0.001652113 0.000420577 0.000055273 18 6 0.002150286 0.001120659 0.000813986 19 8 -0.000167155 -0.000335815 -0.000176914 20 8 0.000200108 0.000093621 0.000210779 21 8 0.000224381 0.000176269 0.000003491 22 1 -0.000338278 -0.000017115 -0.000072175 23 1 0.000028478 -0.000091516 -0.000284490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217347 RMS 0.000762476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326632 RMS 0.000308006 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10023 0.00236 0.00603 0.00885 0.01045 Eigenvalues --- 0.01141 0.01580 0.01728 0.01995 0.02069 Eigenvalues --- 0.02410 0.02658 0.02771 0.02910 0.03341 Eigenvalues --- 0.03535 0.03696 0.03733 0.04227 0.04605 Eigenvalues --- 0.04831 0.05084 0.05727 0.06304 0.07411 Eigenvalues --- 0.08522 0.09004 0.09597 0.10014 0.10515 Eigenvalues --- 0.10720 0.11379 0.11744 0.13312 0.15178 Eigenvalues --- 0.16298 0.17749 0.24332 0.27925 0.29864 Eigenvalues --- 0.31188 0.31542 0.31962 0.33458 0.33988 Eigenvalues --- 0.34812 0.35624 0.35849 0.36129 0.36623 Eigenvalues --- 0.37046 0.38462 0.40371 0.41559 0.42888 Eigenvalues --- 0.48574 0.50308 0.63148 0.69247 0.75898 Eigenvalues --- 0.87320 1.17585 1.18867 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D15 D56 1 0.48771 0.22383 0.20806 -0.19377 -0.19003 D8 D57 D17 D16 D60 1 0.18344 -0.17825 -0.16975 -0.16902 -0.15578 RFO step: Lambda0=3.702017321D-05 Lambda=-1.28328947D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00850443 RMS(Int)= 0.00006598 Iteration 2 RMS(Cart)= 0.00010086 RMS(Int)= 0.00002742 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00093 0.00000 0.00068 0.00068 2.63855 R2 2.63938 -0.00005 0.00000 -0.00365 -0.00364 2.63574 R3 2.07765 -0.00010 0.00000 0.00004 0.00004 2.07769 R4 2.63594 0.00084 0.00000 -0.00111 -0.00111 2.63482 R5 2.07783 -0.00002 0.00000 -0.00003 -0.00003 2.07780 R6 2.08478 -0.00064 0.00000 -0.00157 -0.00157 2.08321 R7 2.81925 -0.00133 0.00000 -0.00329 -0.00328 2.81597 R8 2.08271 0.00017 0.00000 0.00045 0.00045 2.08316 R9 2.81326 0.00016 0.00000 0.00122 0.00121 2.81448 R10 4.10690 -0.00130 0.00000 0.00046 0.00042 4.10733 R11 2.12649 -0.00054 0.00000 -0.00295 -0.00294 2.12355 R12 2.12839 -0.00003 0.00000 -0.00033 -0.00033 2.12806 R13 2.87662 0.00001 0.00000 -0.00046 -0.00046 2.87616 R14 4.55963 -0.00031 0.00000 -0.01632 -0.01629 4.54334 R15 2.12422 0.00001 0.00000 -0.00002 -0.00002 2.12420 R16 2.12748 0.00001 0.00000 0.00045 0.00045 2.12792 R17 2.81542 -0.00046 0.00000 -0.00250 -0.00248 2.81293 R18 2.66836 0.00052 0.00000 -0.00282 -0.00282 2.66554 R19 2.06556 -0.00008 0.00000 -0.00016 -0.00016 2.06539 R20 2.66272 0.00034 0.00000 0.00101 0.00101 2.66373 R21 2.30671 -0.00021 0.00000 -0.00026 -0.00026 2.30644 R22 2.80685 0.00079 0.00000 0.00594 0.00593 2.81278 R23 2.66407 0.00049 0.00000 -0.00003 -0.00005 2.66403 R24 2.30696 0.00002 0.00000 -0.00039 -0.00039 2.30656 R25 2.06396 0.00018 0.00000 0.00056 0.00056 2.06452 A1 2.05960 0.00026 0.00000 0.00116 0.00116 2.06076 A2 2.10227 -0.00002 0.00000 -0.00044 -0.00044 2.10184 A3 2.10875 -0.00025 0.00000 -0.00076 -0.00076 2.10800 A4 2.06115 -0.00009 0.00000 0.00044 0.00043 2.06158 A5 2.10146 0.00011 0.00000 -0.00025 -0.00025 2.10120 A6 2.10726 0.00001 0.00000 0.00045 0.00045 2.10771 A7 2.10067 0.00025 0.00000 0.00187 0.00188 2.10255 A8 2.08725 -0.00015 0.00000 0.00139 0.00139 2.08863 A9 2.02411 -0.00032 0.00000 -0.00257 -0.00256 2.02155 A10 2.10064 0.00025 0.00000 0.00128 0.00118 2.10182 A11 2.09324 -0.00047 0.00000 -0.00073 -0.00076 2.09249 A12 1.61146 0.00023 0.00000 0.00477 0.00481 1.61628 A13 2.02725 0.00002 0.00000 -0.00580 -0.00579 2.02146 A14 1.68961 0.00042 0.00000 0.01404 0.01400 1.70361 A15 1.74303 -0.00013 0.00000 -0.00451 -0.00451 1.73852 A16 1.93346 -0.00013 0.00000 -0.01020 -0.01018 1.92328 A17 1.86951 0.00029 0.00000 0.00375 0.00373 1.87324 A18 1.97932 -0.00017 0.00000 0.00096 0.00098 1.98030 A19 1.85365 -0.00006 0.00000 0.00178 0.00182 1.85547 A20 1.91362 0.00019 0.00000 0.00673 0.00668 1.92030 A21 1.90945 -0.00011 0.00000 -0.00303 -0.00302 1.90642 A22 1.85860 0.00025 0.00000 0.01396 0.01389 1.87249 A23 1.98097 0.00029 0.00000 0.00041 0.00039 1.98136 A24 1.92388 -0.00023 0.00000 -0.00065 -0.00064 1.92324 A25 1.87429 -0.00009 0.00000 -0.00048 -0.00047 1.87382 A26 1.91745 0.00009 0.00000 0.00184 0.00184 1.91929 A27 1.90880 -0.00023 0.00000 -0.00290 -0.00289 1.90591 A28 1.85358 0.00016 0.00000 0.00178 0.00178 1.85535 A29 1.86330 0.00037 0.00000 0.00408 0.00404 1.86735 A30 2.10025 -0.00027 0.00000 0.00209 0.00202 2.10227 A31 2.19462 -0.00009 0.00000 0.00331 0.00324 2.19786 A32 1.90447 -0.00004 0.00000 -0.00141 -0.00140 1.90307 A33 2.35247 -0.00010 0.00000 0.00102 0.00101 2.35348 A34 2.02624 0.00014 0.00000 0.00040 0.00039 2.02663 A35 1.62141 -0.00058 0.00000 -0.00847 -0.00851 1.61290 A36 1.51738 -0.00009 0.00000 0.01511 0.01511 1.53249 A37 1.56790 0.00039 0.00000 -0.00633 -0.00631 1.56158 A38 1.90413 -0.00026 0.00000 -0.00085 -0.00084 1.90329 A39 2.35427 -0.00001 0.00000 -0.00065 -0.00069 2.35358 A40 2.02476 0.00027 0.00000 0.00153 0.00155 2.02631 A41 1.87226 -0.00013 0.00000 0.00200 0.00205 1.87431 A42 1.72714 0.00033 0.00000 0.00994 0.00985 1.73699 A43 1.57071 -0.00004 0.00000 -0.00667 -0.00666 1.56405 A44 1.86950 -0.00025 0.00000 -0.00255 -0.00254 1.86696 A45 2.19923 0.00012 0.00000 0.00176 0.00174 2.20097 A46 2.10184 0.00007 0.00000 -0.00117 -0.00115 2.10068 A47 1.88291 0.00018 0.00000 0.00094 0.00091 1.88382 D1 -0.00565 0.00023 0.00000 0.00500 0.00500 -0.00065 D2 -2.97387 0.00004 0.00000 0.00083 0.00082 -2.97305 D3 2.96771 0.00015 0.00000 0.00472 0.00472 2.97243 D4 -0.00052 -0.00004 0.00000 0.00055 0.00055 0.00003 D5 2.95297 0.00017 0.00000 -0.00116 -0.00116 2.95181 D6 -0.60066 -0.00051 0.00000 0.00017 0.00018 -0.60048 D7 -0.01972 0.00023 0.00000 -0.00091 -0.00092 -0.02064 D8 2.70983 -0.00046 0.00000 0.00042 0.00042 2.71025 D9 -2.92379 -0.00052 0.00000 -0.02347 -0.02348 -2.94727 D10 0.60304 0.00005 0.00000 -0.00657 -0.00657 0.59647 D11 -1.19096 0.00014 0.00000 -0.00405 -0.00406 -1.19502 D12 0.04383 -0.00033 0.00000 -0.01935 -0.01936 0.02447 D13 -2.71252 0.00025 0.00000 -0.00245 -0.00245 -2.71497 D14 1.77666 0.00034 0.00000 0.00007 0.00006 1.77673 D15 0.58690 0.00025 0.00000 -0.00558 -0.00558 0.58133 D16 2.74618 0.00041 0.00000 -0.00337 -0.00337 2.74281 D17 -1.52501 0.00043 0.00000 -0.00186 -0.00186 -1.52687 D18 -2.94923 -0.00027 0.00000 -0.00333 -0.00333 -2.95256 D19 -0.78996 -0.00012 0.00000 -0.00112 -0.00112 -0.79108 D20 1.22204 -0.00010 0.00000 0.00039 0.00039 1.22243 D21 -2.72549 -0.00029 0.00000 -0.00073 -0.00069 -2.72619 D22 1.54330 -0.00031 0.00000 0.00034 0.00036 1.54365 D23 -0.56509 -0.00026 0.00000 0.00097 0.00098 -0.56412 D24 0.78570 0.00021 0.00000 0.01402 0.01404 0.79973 D25 -1.22870 0.00019 0.00000 0.01509 0.01509 -1.21361 D26 2.94610 0.00023 0.00000 0.01571 0.01570 2.96180 D27 -1.00636 -0.00021 0.00000 0.00198 0.00206 -1.00430 D28 -3.02076 -0.00023 0.00000 0.00305 0.00311 -3.01765 D29 1.15403 -0.00019 0.00000 0.00368 0.00373 1.15776 D30 1.04865 -0.00011 0.00000 -0.01109 -0.01113 1.03752 D31 2.98879 -0.00028 0.00000 -0.00936 -0.00936 2.97942 D32 -1.18531 -0.00019 0.00000 -0.01084 -0.01087 -1.19618 D33 -3.12358 0.00024 0.00000 -0.00734 -0.00732 -3.13090 D34 -1.18345 0.00006 0.00000 -0.00561 -0.00556 -1.18901 D35 0.92564 0.00016 0.00000 -0.00709 -0.00707 0.91858 D36 -1.06198 0.00034 0.00000 -0.01074 -0.01075 -1.07273 D37 0.87815 0.00017 0.00000 -0.00901 -0.00898 0.86917 D38 2.98724 0.00026 0.00000 -0.01048 -0.01049 2.97675 D39 0.72440 0.00018 0.00000 0.01373 0.01378 0.73818 D40 2.74865 0.00043 0.00000 0.01398 0.01404 2.76270 D41 -1.47322 0.00036 0.00000 0.01490 0.01498 -1.45824 D42 -0.01620 0.00017 0.00000 0.00490 0.00489 -0.01131 D43 -2.17898 0.00020 0.00000 0.00404 0.00404 -2.17494 D44 2.07621 0.00009 0.00000 0.00252 0.00252 2.07872 D45 2.15499 0.00002 0.00000 -0.00261 -0.00261 2.15238 D46 -0.00778 0.00004 0.00000 -0.00346 -0.00346 -0.01125 D47 -2.03579 -0.00006 0.00000 -0.00498 -0.00499 -2.04077 D48 -2.10191 -0.00001 0.00000 0.00163 0.00164 -2.10027 D49 2.01850 0.00001 0.00000 0.00078 0.00078 2.01929 D50 -0.00950 -0.00009 0.00000 -0.00075 -0.00074 -0.01024 D51 -0.04563 -0.00022 0.00000 -0.02132 -0.02129 -0.06691 D52 1.85658 -0.00045 0.00000 -0.02131 -0.02135 1.83523 D53 -2.40097 -0.00021 0.00000 -0.01983 -0.01989 -2.42087 D54 -0.02277 0.00013 0.00000 0.00891 0.00890 -0.01386 D55 3.11466 0.00012 0.00000 0.00915 0.00916 3.12383 D56 -2.67590 0.00012 0.00000 -0.00908 -0.00910 -2.68500 D57 0.46153 0.00012 0.00000 -0.00884 -0.00884 0.45269 D58 1.84749 0.00007 0.00000 0.00395 0.00389 1.85138 D59 0.00709 -0.00015 0.00000 -0.00698 -0.00697 0.00011 D60 -2.63707 -0.00003 0.00000 -0.00242 -0.00244 -2.63951 D61 -1.81655 0.00002 0.00000 0.02278 0.02274 -1.79381 D62 2.62623 -0.00020 0.00000 0.01184 0.01188 2.63811 D63 -0.01793 -0.00008 0.00000 0.01640 0.01642 -0.00151 D64 0.02950 -0.00005 0.00000 -0.00710 -0.00708 0.02242 D65 -3.10880 -0.00004 0.00000 -0.00729 -0.00729 -3.11609 D66 -0.39981 -0.00010 0.00000 0.01064 0.01058 -0.38922 D67 1.54253 -0.00018 0.00000 0.01596 0.01593 1.55846 D68 -2.06321 -0.00027 0.00000 0.01274 0.01274 -2.05048 D69 -1.93156 0.00020 0.00000 -0.00241 -0.00245 -1.93401 D70 0.01077 0.00012 0.00000 0.00291 0.00290 0.01368 D71 2.68822 0.00004 0.00000 -0.00031 -0.00030 2.68792 D72 1.21737 -0.00012 0.00000 -0.00686 -0.00689 1.21048 D73 -3.12348 -0.00020 0.00000 -0.00153 -0.00154 -3.12502 D74 -0.44604 -0.00029 0.00000 -0.00475 -0.00473 -0.45077 D75 -1.63096 0.00059 0.00000 0.00644 0.00647 -1.62449 D76 -0.02505 -0.00004 0.00000 0.00270 0.00270 -0.02236 D77 3.11076 0.00021 0.00000 0.00620 0.00619 3.11695 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.034473 0.001800 NO RMS Displacement 0.008503 0.001200 NO Predicted change in Energy=-4.614431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378810 -0.301974 -0.675397 2 6 0 2.123738 1.067312 -0.773064 3 6 0 1.592165 -1.055695 0.195514 4 6 0 1.097329 1.601689 0.004732 5 1 0 0.740656 2.629751 -0.171527 6 1 0 2.607283 1.668713 -1.556299 7 1 0 3.065458 -0.792124 -1.380447 8 1 0 1.634073 -2.157101 0.175349 9 6 0 0.823915 1.043267 1.358096 10 1 0 -0.238471 1.254227 1.657449 11 1 0 1.474959 1.600528 2.088679 12 6 0 1.110018 -0.447578 1.467623 13 1 0 0.194992 -0.988157 1.833758 14 1 0 1.908180 -0.615436 2.243992 15 6 0 -0.177646 -0.817070 -1.029868 16 6 0 -1.196565 -1.384237 -0.104733 17 6 0 -1.617448 0.850406 -0.270163 18 6 0 -0.438054 0.565438 -1.132327 19 8 0 -2.035940 -0.345891 0.347178 20 8 0 -2.266058 1.848821 -0.001296 21 8 0 -1.447067 -2.500834 0.319678 22 1 0 0.279617 -1.442397 -1.800866 23 1 0 -0.217743 1.199928 -1.993974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396260 0.000000 3 C 1.394774 2.393297 0.000000 4 C 2.393471 1.394289 2.709789 0.000000 5 H 3.395946 2.171630 3.800303 1.102359 0.000000 6 H 2.170667 1.099526 3.394365 2.172849 2.515051 7 H 1.099467 2.171003 2.173410 3.394495 4.309921 8 H 2.172533 3.396483 1.102387 3.800751 4.881851 9 C 2.891793 2.496389 2.519414 1.489357 2.205360 10 H 3.835895 3.394460 3.290019 2.153268 2.489158 11 H 3.475137 2.982416 3.263944 2.117886 2.589794 12 C 2.494709 2.888460 1.490146 2.517878 3.506166 13 H 3.396435 3.839340 2.154181 3.296490 4.172311 14 H 2.973648 3.461319 2.118951 3.253830 4.210592 15 C 2.631814 2.985500 2.165810 2.923415 3.668870 16 C 3.778924 4.181049 2.824023 3.766920 4.457510 17 C 4.178789 3.781062 3.761874 2.830196 2.955750 18 C 2.982602 2.635095 2.917709 2.173504 2.563959 19 O 4.531844 4.533762 3.699996 3.705092 4.102803 20 O 5.162861 4.525118 4.833305 3.372459 3.111135 21 O 4.523550 5.164920 3.367607 4.837751 5.599136 22 H 2.640806 3.279603 2.420300 3.632533 4.410181 23 H 3.276651 2.644001 3.627322 2.426037 2.506839 6 7 8 9 10 6 H 0.000000 7 H 2.509297 0.000000 8 H 4.310753 2.516451 0.000000 9 C 3.473511 3.986576 3.506794 0.000000 10 H 4.312573 4.932779 4.164157 1.123735 0.000000 11 H 3.817417 4.504365 4.219707 1.126122 1.800480 12 C 3.983039 3.471881 2.206145 1.521996 2.179587 13 H 4.936658 4.313828 2.487510 2.179101 2.290690 14 H 4.488685 3.808814 2.594446 2.170654 2.906507 15 C 3.769890 3.262093 2.555495 3.188472 3.393471 16 C 5.088891 4.488082 2.947588 3.480659 3.314321 17 C 4.491339 5.085297 4.451513 2.940863 2.404233 18 C 3.266657 3.765519 3.662778 2.832506 2.880471 19 O 5.407529 5.404449 4.096217 3.336238 2.740088 20 O 5.118586 6.107513 5.593714 3.470562 2.686277 21 O 6.110824 5.115955 3.103612 4.335472 4.165431 22 H 3.893179 2.891455 2.500155 4.056332 4.415896 23 H 2.896910 3.888971 4.405091 3.513683 3.651886 11 12 13 14 15 11 H 0.000000 12 C 2.171090 0.000000 13 H 2.899067 1.124078 0.000000 14 H 2.263250 1.126049 1.800618 0.000000 15 C 4.277993 2.834090 2.892833 3.887092 0.000000 16 C 4.566938 2.944479 2.418896 3.968249 1.488540 17 C 3.961036 3.484787 3.330426 4.571621 2.330378 18 C 3.886632 3.190998 3.407648 4.277710 1.410546 19 O 4.375818 3.341076 2.756716 4.384819 2.360407 20 O 4.292419 4.339247 4.180028 5.342110 3.539266 21 O 5.337487 3.474524 2.697589 4.302951 2.503551 22 H 5.081023 3.516000 3.663876 4.438125 1.092960 23 H 4.437768 4.057078 4.428273 5.076953 2.235931 16 17 18 19 20 16 C 0.000000 17 C 2.279943 0.000000 18 C 2.330777 1.488457 0.000000 19 O 1.409587 1.409742 2.360655 0.000000 20 O 3.406931 1.220580 2.503577 2.234088 0.000000 21 O 1.220518 3.407015 3.539555 2.234122 4.437709 22 H 2.249304 3.346469 2.234592 3.343385 4.533325 23 H 3.347422 2.247858 1.092498 3.343111 2.930431 21 22 23 21 O 0.000000 22 H 2.932309 0.000000 23 H 4.534298 2.695652 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 -2.304453 0.699856 -0.664180 2 6 0 -2.307975 -0.696398 -0.661740 3 6 0 -1.366667 1.355260 0.133565 4 6 0 -1.373723 -1.354517 0.137068 5 1 0 -1.217229 -2.440785 0.033505 6 1 0 -2.917329 -1.252367 -1.388749 7 1 0 -2.910759 1.256917 -1.392810 8 1 0 -1.206433 2.441053 0.030433 9 6 0 -0.961300 -0.760927 1.439275 10 1 0 0.053007 -1.142994 1.735899 11 1 0 -1.680884 -1.134204 2.220948 12 6 0 -0.965607 0.761063 1.439940 13 1 0 0.043802 1.147643 1.748486 14 1 0 -1.695338 1.128990 2.214606 15 6 0 0.291067 0.705877 -1.099704 16 6 0 1.424514 1.139309 -0.237622 17 6 0 1.423111 -1.140633 -0.239739 18 6 0 0.290216 -0.704668 -1.101126 19 8 0 2.072597 -0.001445 0.277747 20 8 0 1.885488 -2.220030 0.093312 21 8 0 1.888426 2.217677 0.096403 22 1 0 -0.067076 1.348220 -1.908215 23 1 0 -0.068960 -1.347431 -1.908219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198888 0.8815220 0.6759025 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6218401204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001380 0.000060 -0.001301 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504100743360E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107274 -0.000361285 0.000210987 2 6 -0.000010829 0.000305409 0.000036882 3 6 0.000143961 -0.000118512 0.000170459 4 6 -0.000403940 0.000267087 -0.000539032 5 1 0.000008492 -0.000020755 -0.000004908 6 1 0.000015945 0.000043582 0.000051338 7 1 0.000010362 -0.000012366 0.000023095 8 1 0.000038657 0.000056546 0.000020509 9 6 0.000469255 -0.000110078 -0.000114001 10 1 -0.000114030 0.000092301 0.000277311 11 1 0.000015417 -0.000095376 0.000057886 12 6 -0.000167318 -0.000160171 -0.000119266 13 1 0.000021189 -0.000028537 0.000033967 14 1 0.000046699 0.000009354 -0.000051521 15 6 0.000064670 0.000238208 -0.000083939 16 6 0.000103347 0.000256822 -0.000161607 17 6 0.000239295 -0.000103613 -0.000196404 18 6 -0.000340649 -0.000081490 0.000440389 19 8 -0.000178827 -0.000074538 -0.000184318 20 8 0.000057489 -0.000086919 0.000012220 21 8 0.000062338 0.000057112 0.000050625 22 1 -0.000260593 0.000074564 0.000093166 23 1 0.000071796 -0.000147345 -0.000023837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539032 RMS 0.000174820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485056 RMS 0.000109179 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10019 0.00229 0.00708 0.00747 0.01047 Eigenvalues --- 0.01148 0.01558 0.01737 0.01994 0.02049 Eigenvalues --- 0.02375 0.02654 0.02772 0.02917 0.03342 Eigenvalues --- 0.03522 0.03711 0.03734 0.04226 0.04671 Eigenvalues --- 0.04830 0.05083 0.05761 0.06309 0.07524 Eigenvalues --- 0.08514 0.09003 0.09610 0.10018 0.10536 Eigenvalues --- 0.10720 0.11384 0.11725 0.13323 0.15183 Eigenvalues --- 0.16326 0.17760 0.24372 0.27963 0.29884 Eigenvalues --- 0.31192 0.31544 0.31973 0.33507 0.34038 Eigenvalues --- 0.34824 0.35629 0.35852 0.36144 0.36626 Eigenvalues --- 0.37053 0.38482 0.40387 0.41575 0.42882 Eigenvalues --- 0.48582 0.50326 0.63150 0.69267 0.75925 Eigenvalues --- 0.87193 1.17585 1.18871 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D15 D56 1 0.48812 0.22205 0.20728 -0.19540 -0.18755 D8 D57 D17 D16 D60 1 0.18146 -0.17724 -0.16860 -0.16812 -0.15896 RFO step: Lambda0=9.987258238D-08 Lambda=-1.72963664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401383 RMS(Int)= 0.00000947 Iteration 2 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63855 0.00049 0.00000 0.00167 0.00167 2.64022 R2 2.63574 -0.00004 0.00000 -0.00099 -0.00099 2.63475 R3 2.07769 0.00000 0.00000 0.00002 0.00002 2.07771 R4 2.63482 0.00003 0.00000 -0.00015 -0.00015 2.63467 R5 2.07780 -0.00001 0.00000 -0.00006 -0.00006 2.07775 R6 2.08321 -0.00006 0.00000 -0.00026 -0.00026 2.08295 R7 2.81597 -0.00017 0.00000 -0.00074 -0.00074 2.81523 R8 2.08316 -0.00002 0.00000 -0.00015 -0.00015 2.08301 R9 2.81448 0.00021 0.00000 0.00105 0.00105 2.81552 R10 4.10733 0.00001 0.00000 -0.00714 -0.00714 4.10019 R11 2.12355 0.00024 0.00000 0.00076 0.00076 2.12431 R12 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R13 2.87616 0.00017 0.00000 0.00024 0.00024 2.87639 R14 4.54334 0.00012 0.00000 0.00843 0.00843 4.55177 R15 2.12420 0.00001 0.00000 -0.00017 -0.00017 2.12403 R16 2.12792 0.00000 0.00000 0.00026 0.00026 2.12819 R17 2.81293 -0.00026 0.00000 -0.00083 -0.00083 2.81210 R18 2.66554 -0.00043 0.00000 -0.00119 -0.00119 2.66435 R19 2.06539 -0.00022 0.00000 -0.00075 -0.00075 2.06464 R20 2.66373 -0.00018 0.00000 0.00012 0.00012 2.66386 R21 2.30644 -0.00005 0.00000 -0.00001 -0.00001 2.30643 R22 2.81278 -0.00027 0.00000 -0.00069 -0.00069 2.81208 R23 2.66403 -0.00011 0.00000 -0.00024 -0.00024 2.66379 R24 2.30656 -0.00010 0.00000 -0.00009 -0.00009 2.30647 R25 2.06452 -0.00005 0.00000 0.00022 0.00022 2.06474 A1 2.06076 0.00008 0.00000 0.00089 0.00089 2.06165 A2 2.10184 -0.00002 0.00000 -0.00073 -0.00073 2.10110 A3 2.10800 -0.00005 0.00000 -0.00008 -0.00008 2.10792 A4 2.06158 0.00006 0.00000 0.00023 0.00023 2.06181 A5 2.10120 0.00003 0.00000 -0.00023 -0.00023 2.10098 A6 2.10771 -0.00007 0.00000 0.00012 0.00012 2.10783 A7 2.10255 0.00006 0.00000 0.00073 0.00073 2.10329 A8 2.08863 -0.00012 0.00000 -0.00004 -0.00005 2.08858 A9 2.02155 0.00005 0.00000 0.00060 0.00060 2.02216 A10 2.10182 0.00009 0.00000 0.00054 0.00053 2.10235 A11 2.09249 -0.00029 0.00000 -0.00336 -0.00338 2.08911 A12 1.61628 0.00026 0.00000 0.00453 0.00454 1.62082 A13 2.02146 0.00014 0.00000 -0.00002 -0.00003 2.02144 A14 1.70361 -0.00015 0.00000 0.00069 0.00069 1.70430 A15 1.73852 0.00002 0.00000 0.00202 0.00202 1.74054 A16 1.92328 -0.00015 0.00000 0.00093 0.00093 1.92422 A17 1.87324 0.00009 0.00000 -0.00002 -0.00002 1.87322 A18 1.98030 0.00013 0.00000 0.00124 0.00124 1.98154 A19 1.85547 -0.00002 0.00000 -0.00010 -0.00010 1.85537 A20 1.92030 0.00011 0.00000 -0.00103 -0.00103 1.91927 A21 1.90642 -0.00017 0.00000 -0.00111 -0.00111 1.90531 A22 1.87249 0.00001 0.00000 -0.00343 -0.00343 1.86906 A23 1.98136 0.00011 0.00000 0.00010 0.00010 1.98146 A24 1.92324 0.00002 0.00000 0.00089 0.00089 1.92413 A25 1.87382 -0.00012 0.00000 -0.00102 -0.00102 1.87279 A26 1.91929 0.00003 0.00000 0.00105 0.00105 1.92035 A27 1.90591 -0.00007 0.00000 -0.00097 -0.00097 1.90494 A28 1.85535 0.00002 0.00000 -0.00015 -0.00015 1.85521 A29 1.86735 0.00003 0.00000 0.00019 0.00018 1.86753 A30 2.10227 -0.00009 0.00000 0.00042 0.00041 2.10268 A31 2.19786 0.00004 0.00000 0.00223 0.00222 2.20008 A32 1.90307 0.00007 0.00000 0.00001 0.00001 1.90308 A33 2.35348 -0.00003 0.00000 0.00019 0.00019 2.35367 A34 2.02663 -0.00003 0.00000 -0.00020 -0.00020 2.02643 A35 1.61290 0.00003 0.00000 -0.00090 -0.00090 1.61200 A36 1.53249 0.00004 0.00000 0.00791 0.00791 1.54040 A37 1.56158 -0.00001 0.00000 -0.00561 -0.00561 1.55598 A38 1.90329 0.00007 0.00000 0.00004 0.00003 1.90333 A39 2.35358 0.00000 0.00000 0.00006 0.00005 2.35363 A40 2.02631 -0.00007 0.00000 -0.00010 -0.00009 2.02622 A41 1.87431 0.00007 0.00000 0.00048 0.00048 1.87479 A42 1.73699 0.00005 0.00000 0.00255 0.00254 1.73953 A43 1.56405 -0.00005 0.00000 0.00072 0.00072 1.56477 A44 1.86696 0.00000 0.00000 0.00022 0.00021 1.86718 A45 2.20097 -0.00009 0.00000 -0.00211 -0.00211 2.19886 A46 2.10068 0.00006 0.00000 0.00009 0.00009 2.10077 A47 1.88382 -0.00016 0.00000 -0.00029 -0.00030 1.88352 D1 -0.00065 0.00002 0.00000 -0.00061 -0.00061 -0.00126 D2 -2.97305 -0.00008 0.00000 -0.00143 -0.00143 -2.97448 D3 2.97243 0.00005 0.00000 -0.00011 -0.00011 2.97232 D4 0.00003 -0.00006 0.00000 -0.00092 -0.00092 -0.00090 D5 2.95181 0.00002 0.00000 -0.00245 -0.00245 2.94936 D6 -0.60048 -0.00001 0.00000 0.00128 0.00129 -0.59920 D7 -0.02064 -0.00001 0.00000 -0.00290 -0.00290 -0.02354 D8 2.71025 -0.00004 0.00000 0.00084 0.00084 2.71109 D9 -2.94727 -0.00017 0.00000 -0.00545 -0.00546 -2.95273 D10 0.59647 -0.00004 0.00000 0.00266 0.00266 0.59913 D11 -1.19502 -0.00017 0.00000 -0.00182 -0.00181 -1.19683 D12 0.02447 -0.00005 0.00000 -0.00467 -0.00467 0.01980 D13 -2.71497 0.00007 0.00000 0.00345 0.00344 -2.71152 D14 1.77673 -0.00006 0.00000 -0.00103 -0.00103 1.77570 D15 0.58133 -0.00009 0.00000 -0.00532 -0.00532 0.57601 D16 2.74281 0.00004 0.00000 -0.00318 -0.00318 2.73963 D17 -1.52687 0.00001 0.00000 -0.00346 -0.00346 -1.53033 D18 -2.95256 -0.00011 0.00000 -0.00171 -0.00171 -2.95427 D19 -0.79108 0.00002 0.00000 0.00043 0.00043 -0.79064 D20 1.22243 -0.00001 0.00000 0.00015 0.00015 1.22258 D21 -2.72619 -0.00020 0.00000 -0.00687 -0.00686 -2.73305 D22 1.54365 -0.00015 0.00000 -0.00722 -0.00722 1.53644 D23 -0.56412 -0.00008 0.00000 -0.00659 -0.00659 -0.57071 D24 0.79973 -0.00008 0.00000 0.00072 0.00072 0.80045 D25 -1.21361 -0.00002 0.00000 0.00036 0.00036 -1.21325 D26 2.96180 0.00005 0.00000 0.00099 0.00099 2.96279 D27 -1.00430 0.00004 0.00000 -0.00115 -0.00115 -1.00546 D28 -3.01765 0.00010 0.00000 -0.00151 -0.00151 -3.01916 D29 1.15776 0.00017 0.00000 -0.00088 -0.00088 1.15688 D30 1.03752 -0.00018 0.00000 -0.00554 -0.00553 1.03199 D31 2.97942 -0.00013 0.00000 -0.00413 -0.00413 2.97529 D32 -1.19618 -0.00008 0.00000 -0.00367 -0.00366 -1.19985 D33 -3.13090 -0.00005 0.00000 -0.00406 -0.00406 -3.13496 D34 -1.18901 -0.00001 0.00000 -0.00266 -0.00265 -1.19166 D35 0.91858 0.00004 0.00000 -0.00219 -0.00219 0.91639 D36 -1.07273 0.00006 0.00000 -0.00341 -0.00342 -1.07615 D37 0.86917 0.00011 0.00000 -0.00201 -0.00201 0.86715 D38 2.97675 0.00016 0.00000 -0.00155 -0.00155 2.97520 D39 0.73818 -0.00005 0.00000 0.00037 0.00037 0.73855 D40 2.76270 -0.00004 0.00000 0.00076 0.00076 2.76346 D41 -1.45824 -0.00019 0.00000 -0.00115 -0.00115 -1.45939 D42 -0.01131 0.00015 0.00000 0.00763 0.00764 -0.00367 D43 -2.17494 0.00002 0.00000 0.00558 0.00559 -2.16935 D44 2.07872 0.00002 0.00000 0.00572 0.00573 2.08445 D45 2.15238 0.00013 0.00000 0.00898 0.00898 2.16136 D46 -0.01125 0.00000 0.00000 0.00693 0.00692 -0.00432 D47 -2.04077 0.00000 0.00000 0.00707 0.00707 -2.03371 D48 -2.10027 0.00007 0.00000 0.00763 0.00763 -2.09264 D49 2.01929 -0.00006 0.00000 0.00558 0.00558 2.02487 D50 -0.01024 -0.00006 0.00000 0.00572 0.00572 -0.00452 D51 -0.06691 0.00002 0.00000 -0.00322 -0.00322 -0.07013 D52 1.83523 0.00009 0.00000 -0.00291 -0.00291 1.83233 D53 -2.42087 0.00002 0.00000 -0.00297 -0.00299 -2.42385 D54 -0.01386 0.00006 0.00000 0.00344 0.00344 -0.01043 D55 3.12383 0.00004 0.00000 0.00385 0.00385 3.12768 D56 -2.68500 0.00008 0.00000 -0.00252 -0.00252 -2.68752 D57 0.45269 0.00006 0.00000 -0.00211 -0.00210 0.45059 D58 1.85138 0.00006 0.00000 0.00374 0.00374 1.85512 D59 0.00011 -0.00003 0.00000 0.00059 0.00059 0.00070 D60 -2.63951 0.00000 0.00000 0.00406 0.00406 -2.63545 D61 -1.79381 -0.00001 0.00000 0.00944 0.00944 -1.78436 D62 2.63811 -0.00009 0.00000 0.00629 0.00630 2.64441 D63 -0.00151 -0.00006 0.00000 0.00976 0.00976 0.00825 D64 0.02242 -0.00007 0.00000 -0.00622 -0.00622 0.01621 D65 -3.11609 -0.00006 0.00000 -0.00654 -0.00654 -3.12263 D66 -0.38922 -0.00005 0.00000 0.00204 0.00204 -0.38718 D67 1.55846 0.00004 0.00000 0.00363 0.00364 1.56210 D68 -2.05048 -0.00003 0.00000 -0.00036 -0.00036 -2.05084 D69 -1.93401 -0.00011 0.00000 -0.00602 -0.00602 -1.94003 D70 0.01368 -0.00001 0.00000 -0.00443 -0.00443 0.00924 D71 2.68792 -0.00009 0.00000 -0.00843 -0.00843 2.67949 D72 1.21048 -0.00005 0.00000 -0.00677 -0.00677 1.20371 D73 -3.12502 0.00005 0.00000 -0.00517 -0.00518 -3.13019 D74 -0.45077 -0.00003 0.00000 -0.00917 -0.00917 -0.45994 D75 -1.62449 0.00001 0.00000 0.00481 0.00481 -1.61968 D76 -0.02236 0.00005 0.00000 0.00659 0.00659 -0.01577 D77 3.11695 0.00001 0.00000 0.00717 0.00717 3.12412 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.017873 0.001800 NO RMS Displacement 0.004014 0.001200 NO Predicted change in Energy=-8.614506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380967 -0.303740 -0.672186 2 6 0 2.123534 1.065708 -0.773916 3 6 0 1.595560 -1.057162 0.199261 4 6 0 1.094994 1.600587 0.000571 5 1 0 0.740153 2.629265 -0.175305 6 1 0 2.608074 1.665834 -1.557473 7 1 0 3.069716 -0.793849 -1.375224 8 1 0 1.637803 -2.158441 0.180506 9 6 0 0.825934 1.044212 1.356258 10 1 0 -0.235054 1.257117 1.660660 11 1 0 1.481245 1.600950 2.083400 12 6 0 1.109571 -0.447031 1.468484 13 1 0 0.193728 -0.986649 1.833712 14 1 0 1.906145 -0.613936 2.246887 15 6 0 -0.180351 -0.814387 -1.033048 16 6 0 -1.198494 -1.385056 -0.109923 17 6 0 -1.619954 0.849739 -0.267525 18 6 0 -0.441322 0.567695 -1.131058 19 8 0 -2.041315 -0.349414 0.341983 20 8 0 -2.265953 1.847927 0.008162 21 8 0 -1.446369 -2.502586 0.313553 22 1 0 0.281347 -1.437759 -1.802419 23 1 0 -0.223761 1.202560 -1.993274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397142 0.000000 3 C 1.394248 2.394244 0.000000 4 C 2.394324 1.394210 2.711765 0.000000 5 H 3.397304 2.171817 3.802862 1.102281 0.000000 6 H 2.171297 1.099496 3.394997 2.172825 2.515495 7 H 1.099475 2.171355 2.172895 3.394946 4.310960 8 H 2.172393 3.397351 1.102249 3.802276 4.884107 9 C 2.889582 2.494368 2.519273 1.489911 2.205773 10 H 3.836927 3.395105 3.292829 2.154738 2.490901 11 H 3.468515 2.977125 3.260154 2.118341 2.590057 12 C 2.493882 2.888747 1.489756 2.519468 3.507436 13 H 3.395572 3.838757 2.154423 3.296435 4.172477 14 H 2.973662 3.463194 2.117944 3.256995 4.212470 15 C 2.636538 2.984927 2.175175 2.920097 3.666304 16 C 3.781260 4.181268 2.830167 3.766478 4.458408 17 C 4.183495 3.783752 3.767451 2.829591 2.957249 18 C 2.989193 2.637054 2.925542 2.169727 2.561136 19 O 4.537313 4.538036 3.707848 3.708841 4.108124 20 O 5.165889 4.526711 4.836046 3.370044 3.111402 21 O 4.522732 5.163286 3.369814 4.836580 5.599621 22 H 2.640422 3.273960 2.424610 3.625512 4.404394 23 H 3.286156 2.648652 3.636411 2.423418 2.503922 6 7 8 9 10 6 H 0.000000 7 H 2.509256 0.000000 8 H 4.311273 2.516502 0.000000 9 C 3.471638 3.984221 3.506923 0.000000 10 H 4.313561 4.934020 4.167071 1.124137 0.000000 11 H 3.811812 4.496708 4.216460 1.126111 1.800726 12 C 3.983231 3.471185 2.206092 1.522120 2.179236 13 H 4.936079 4.313439 2.488280 2.179919 2.290915 14 H 4.490347 3.808669 2.593730 2.170146 2.903315 15 C 3.768532 3.268094 2.566102 3.189950 3.398556 16 C 5.088545 4.490894 2.954159 3.485590 3.323291 17 C 4.495130 5.091304 4.456777 2.942254 2.408693 18 C 3.269030 3.773699 3.670800 2.831915 2.882974 19 O 5.411652 5.410080 4.102995 3.345454 2.753622 20 O 5.122549 6.112454 5.596427 3.467432 2.684094 21 O 6.108599 5.115347 3.106165 4.339397 4.173410 22 H 3.886637 2.893461 2.508256 4.053886 4.418364 23 H 2.902385 3.900593 4.414416 3.513730 3.654359 11 12 13 14 15 11 H 0.000000 12 C 2.170366 0.000000 13 H 2.900986 1.123988 0.000000 14 H 2.261192 1.126188 1.800556 0.000000 15 C 4.278668 2.838400 2.896192 3.892509 0.000000 16 C 4.572516 2.949309 2.423784 3.973407 1.488099 17 C 3.963408 3.485061 3.328208 4.571432 2.329763 18 C 3.885437 3.192578 3.407218 4.279879 1.409915 19 O 4.386900 3.347629 2.761656 4.391023 2.360106 20 O 4.290583 4.335151 4.173426 5.336578 3.538611 21 O 5.342499 3.477356 2.701641 4.306290 2.503229 22 H 5.076721 3.516576 3.665055 4.440218 1.092561 23 H 4.436781 4.059889 4.428630 5.080859 2.234277 16 17 18 19 20 16 C 0.000000 17 C 2.279644 0.000000 18 C 2.330077 1.488089 0.000000 19 O 1.409653 1.409615 2.360279 0.000000 20 O 3.406698 1.220531 2.503217 2.233876 0.000000 21 O 1.220511 3.406738 3.538876 2.234036 4.437560 22 H 2.248833 3.347162 2.234910 3.343309 4.534608 23 H 3.345575 2.247675 1.092613 3.341489 2.931346 21 22 23 21 O 0.000000 22 H 2.931927 0.000000 23 H 4.532585 2.694967 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 -2.307019 0.700946 -0.661158 2 6 0 -2.306879 -0.696188 -0.666086 3 6 0 -1.371919 1.355443 0.139561 4 6 0 -1.370746 -1.356300 0.128726 5 1 0 -1.214896 -2.442394 0.023208 6 1 0 -2.915728 -1.249684 -1.395358 7 1 0 -2.915271 1.259558 -1.386987 8 1 0 -1.213066 2.441682 0.040552 9 6 0 -0.964730 -0.766383 1.435242 10 1 0 0.048135 -1.149362 1.737095 11 1 0 -1.688826 -1.141209 2.211976 12 6 0 -0.968093 0.755718 1.442106 13 1 0 0.041222 1.141496 1.751638 14 1 0 -1.697477 1.119956 2.219042 15 6 0 0.292666 0.705066 -1.100419 16 6 0 1.424678 1.141115 -0.238532 17 6 0 1.426489 -1.138528 -0.238209 18 6 0 0.294089 -0.704848 -1.100766 19 8 0 2.077392 0.001861 0.274483 20 8 0 1.887395 -2.217036 0.099550 21 8 0 1.884692 2.220522 0.097496 22 1 0 -0.070094 1.347941 -1.905904 23 1 0 -0.061045 -1.347007 -1.910281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198780 0.8805017 0.6752022 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5187216439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000654 0.000383 -0.000613 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504164468500E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345898 -0.000253493 0.000227281 2 6 -0.000227068 0.000045970 0.000065818 3 6 0.000637542 0.000361010 0.000015342 4 6 0.000580787 0.000159903 0.000323254 5 1 -0.000116925 -0.000063628 -0.000070937 6 1 -0.000018955 -0.000014184 -0.000010518 7 1 -0.000024984 0.000001352 -0.000028140 8 1 -0.000107398 0.000056622 -0.000094284 9 6 -0.000126516 -0.000108421 -0.000055566 10 1 0.000114986 0.000106953 0.000068028 11 1 0.000000681 -0.000002371 -0.000007881 12 6 -0.000091860 -0.000022480 -0.000142767 13 1 -0.000053200 -0.000000868 -0.000064410 14 1 -0.000003938 -0.000033230 -0.000009412 15 6 -0.000205454 0.000215894 -0.000050275 16 6 0.000151073 0.000052561 -0.000015000 17 6 -0.000152823 0.000037533 0.000172586 18 6 -0.000007036 -0.000609993 -0.000434229 19 8 -0.000050294 -0.000006692 0.000023638 20 8 -0.000039697 0.000003963 -0.000052721 21 8 0.000005780 -0.000012996 0.000036318 22 1 -0.000073253 0.000047495 0.000044056 23 1 0.000154451 0.000039100 0.000059820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637542 RMS 0.000179537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528527 RMS 0.000076410 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10277 0.00037 0.00677 0.00899 0.01076 Eigenvalues --- 0.01195 0.01555 0.01646 0.02008 0.02063 Eigenvalues --- 0.02435 0.02680 0.02791 0.02923 0.03323 Eigenvalues --- 0.03501 0.03707 0.03737 0.04224 0.04679 Eigenvalues --- 0.04817 0.05087 0.05807 0.06317 0.07555 Eigenvalues --- 0.08511 0.09005 0.09618 0.10021 0.10550 Eigenvalues --- 0.10734 0.11387 0.11754 0.13360 0.15184 Eigenvalues --- 0.16348 0.17816 0.24394 0.27974 0.29889 Eigenvalues --- 0.31193 0.31544 0.31977 0.33528 0.34063 Eigenvalues --- 0.34830 0.35631 0.35854 0.36150 0.36628 Eigenvalues --- 0.37058 0.38485 0.40388 0.41580 0.42879 Eigenvalues --- 0.48588 0.50329 0.63150 0.69262 0.75959 Eigenvalues --- 0.87200 1.17585 1.18873 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D15 D56 1 0.47573 0.22136 0.21999 -0.20440 -0.19171 D57 D8 D17 D16 D61 1 -0.18242 0.18093 -0.17495 -0.17470 0.15509 RFO step: Lambda0=1.819192527D-06 Lambda=-1.23385695D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01212904 RMS(Int)= 0.00011670 Iteration 2 RMS(Cart)= 0.00015702 RMS(Int)= 0.00003686 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64022 -0.00008 0.00000 -0.00266 -0.00263 2.63758 R2 2.63475 -0.00053 0.00000 0.00069 0.00071 2.63546 R3 2.07771 0.00000 0.00000 0.00009 0.00009 2.07780 R4 2.63467 -0.00024 0.00000 0.00160 0.00160 2.63628 R5 2.07775 -0.00001 0.00000 -0.00008 -0.00008 2.07766 R6 2.08295 -0.00006 0.00000 0.00030 0.00030 2.08324 R7 2.81523 -0.00011 0.00000 0.00049 0.00049 2.81572 R8 2.08301 -0.00001 0.00000 -0.00010 -0.00010 2.08291 R9 2.81552 -0.00005 0.00000 -0.00073 -0.00078 2.81475 R10 4.10019 0.00031 0.00000 -0.00503 -0.00502 4.09517 R11 2.12431 -0.00004 0.00000 -0.00030 -0.00028 2.12404 R12 2.12804 -0.00001 0.00000 0.00025 0.00025 2.12829 R13 2.87639 -0.00003 0.00000 -0.00027 -0.00029 2.87610 R14 4.55177 0.00005 0.00000 0.03097 0.03097 4.58274 R15 2.12403 0.00002 0.00000 0.00040 0.00040 2.12443 R16 2.12819 0.00000 0.00000 -0.00036 -0.00036 2.12782 R17 2.81210 -0.00006 0.00000 0.00006 0.00004 2.81214 R18 2.66435 -0.00031 0.00000 0.00204 0.00205 2.66641 R19 2.06464 -0.00009 0.00000 -0.00010 -0.00010 2.06454 R20 2.66386 0.00002 0.00000 -0.00019 -0.00022 2.66364 R21 2.30643 0.00002 0.00000 0.00011 0.00011 2.30655 R22 2.81208 0.00022 0.00000 0.00156 0.00157 2.81365 R23 2.66379 -0.00001 0.00000 -0.00014 -0.00013 2.66366 R24 2.30647 0.00001 0.00000 0.00006 0.00006 2.30653 R25 2.06474 0.00001 0.00000 0.00009 0.00009 2.06483 A1 2.06165 -0.00002 0.00000 0.00013 0.00010 2.06176 A2 2.10110 0.00000 0.00000 0.00063 0.00065 2.10175 A3 2.10792 0.00002 0.00000 -0.00057 -0.00056 2.10736 A4 2.06181 0.00002 0.00000 -0.00044 -0.00048 2.06133 A5 2.10098 -0.00002 0.00000 0.00044 0.00046 2.10144 A6 2.10783 -0.00001 0.00000 -0.00002 0.00000 2.10783 A7 2.10329 -0.00008 0.00000 -0.00126 -0.00127 2.10202 A8 2.08858 0.00015 0.00000 0.00451 0.00448 2.09307 A9 2.02216 -0.00002 0.00000 -0.00024 -0.00024 2.02192 A10 2.10235 -0.00004 0.00000 -0.00113 -0.00111 2.10125 A11 2.08911 0.00006 0.00000 -0.00111 -0.00110 2.08801 A12 1.62082 -0.00004 0.00000 -0.00129 -0.00128 1.61954 A13 2.02144 0.00002 0.00000 0.00175 0.00173 2.02316 A14 1.70430 -0.00002 0.00000 0.00122 0.00127 1.70556 A15 1.74054 -0.00004 0.00000 0.00124 0.00117 1.74171 A16 1.92422 0.00003 0.00000 0.00084 0.00076 1.92498 A17 1.87322 0.00003 0.00000 -0.00172 -0.00167 1.87155 A18 1.98154 -0.00011 0.00000 -0.00091 -0.00100 1.98054 A19 1.85537 -0.00005 0.00000 -0.00033 -0.00036 1.85501 A20 1.91927 0.00007 0.00000 0.00129 0.00143 1.92069 A21 1.90531 0.00004 0.00000 0.00080 0.00080 1.90612 A22 1.86906 0.00005 0.00000 -0.01600 -0.01608 1.85298 A23 1.98146 -0.00002 0.00000 0.00022 0.00010 1.98156 A24 1.92413 0.00002 0.00000 -0.00131 -0.00129 1.92284 A25 1.87279 -0.00004 0.00000 0.00209 0.00214 1.87493 A26 1.92035 -0.00001 0.00000 -0.00131 -0.00126 1.91908 A27 1.90494 0.00004 0.00000 0.00128 0.00130 1.90624 A28 1.85521 0.00001 0.00000 -0.00092 -0.00093 1.85427 A29 1.86753 0.00008 0.00000 0.00021 0.00023 1.86777 A30 2.10268 -0.00002 0.00000 -0.00044 -0.00044 2.10224 A31 2.20008 -0.00003 0.00000 -0.00119 -0.00121 2.19887 A32 1.90308 0.00003 0.00000 0.00038 0.00036 1.90344 A33 2.35367 0.00000 0.00000 -0.00017 -0.00017 2.35350 A34 2.02643 -0.00003 0.00000 -0.00020 -0.00019 2.02624 A35 1.61200 -0.00001 0.00000 -0.00042 -0.00051 1.61150 A36 1.54040 0.00000 0.00000 0.01806 0.01809 1.55849 A37 1.55598 0.00002 0.00000 -0.01247 -0.01244 1.54354 A38 1.90333 -0.00003 0.00000 0.00061 0.00059 1.90392 A39 2.35363 0.00001 0.00000 -0.00073 -0.00072 2.35291 A40 2.02622 0.00001 0.00000 0.00012 0.00013 2.02635 A41 1.87479 0.00005 0.00000 0.00230 0.00230 1.87709 A42 1.73953 -0.00006 0.00000 0.00328 0.00326 1.74279 A43 1.56477 -0.00002 0.00000 -0.00325 -0.00324 1.56154 A44 1.86718 -0.00002 0.00000 -0.00121 -0.00124 1.86594 A45 2.19886 0.00001 0.00000 0.00002 0.00000 2.19887 A46 2.10077 0.00002 0.00000 0.00032 0.00037 2.10114 A47 1.88352 -0.00006 0.00000 0.00006 0.00008 1.88360 D1 -0.00126 0.00000 0.00000 0.00250 0.00253 0.00127 D2 -2.97448 0.00002 0.00000 0.00267 0.00268 -2.97180 D3 2.97232 -0.00003 0.00000 0.00372 0.00375 2.97607 D4 -0.00090 -0.00001 0.00000 0.00389 0.00390 0.00300 D5 2.94936 -0.00009 0.00000 -0.00164 -0.00164 2.94772 D6 -0.59920 0.00004 0.00000 0.00677 0.00679 -0.59241 D7 -0.02354 -0.00005 0.00000 -0.00299 -0.00298 -0.02652 D8 2.71109 0.00008 0.00000 0.00542 0.00545 2.71654 D9 -2.95273 0.00007 0.00000 0.00198 0.00195 -2.95078 D10 0.59913 -0.00004 0.00000 0.00291 0.00288 0.60201 D11 -1.19683 0.00002 0.00000 0.00244 0.00248 -1.19436 D12 0.01980 0.00005 0.00000 0.00186 0.00184 0.02165 D13 -2.71152 -0.00006 0.00000 0.00279 0.00277 -2.70875 D14 1.77570 -0.00001 0.00000 0.00232 0.00237 1.77807 D15 0.57601 -0.00006 0.00000 -0.02157 -0.02160 0.55440 D16 2.73963 -0.00007 0.00000 -0.02415 -0.02419 2.71545 D17 -1.53033 -0.00006 0.00000 -0.02476 -0.02478 -1.55510 D18 -2.95427 0.00005 0.00000 -0.01384 -0.01384 -2.96811 D19 -0.79064 0.00004 0.00000 -0.01641 -0.01642 -0.80707 D20 1.22258 0.00005 0.00000 -0.01702 -0.01701 1.20556 D21 -2.73305 0.00003 0.00000 -0.01949 -0.01954 -2.75259 D22 1.53644 0.00005 0.00000 -0.01858 -0.01859 1.51785 D23 -0.57071 0.00006 0.00000 -0.01782 -0.01782 -0.58853 D24 0.80045 -0.00006 0.00000 -0.01798 -0.01805 0.78240 D25 -1.21325 -0.00004 0.00000 -0.01707 -0.01709 -1.23034 D26 2.96279 -0.00004 0.00000 -0.01631 -0.01632 2.94647 D27 -1.00546 -0.00002 0.00000 -0.02056 -0.02064 -1.02610 D28 -3.01916 0.00000 0.00000 -0.01965 -0.01968 -3.03884 D29 1.15688 0.00000 0.00000 -0.01889 -0.01892 1.13797 D30 1.03199 0.00009 0.00000 -0.00634 -0.00639 1.02560 D31 2.97529 0.00006 0.00000 -0.00564 -0.00571 2.96958 D32 -1.19985 0.00007 0.00000 -0.00563 -0.00566 -1.20551 D33 -3.13496 0.00004 0.00000 -0.00756 -0.00758 3.14064 D34 -1.19166 0.00001 0.00000 -0.00686 -0.00690 -1.19857 D35 0.91639 0.00002 0.00000 -0.00685 -0.00686 0.90953 D36 -1.07615 0.00005 0.00000 -0.00510 -0.00515 -1.08130 D37 0.86715 0.00001 0.00000 -0.00440 -0.00448 0.86268 D38 2.97520 0.00002 0.00000 -0.00439 -0.00443 2.97078 D39 0.73855 0.00004 0.00000 0.02037 0.02029 0.75884 D40 2.76346 0.00007 0.00000 0.01858 0.01851 2.78197 D41 -1.45939 0.00011 0.00000 0.02001 0.02000 -1.43939 D42 -0.00367 0.00005 0.00000 0.02559 0.02559 0.02191 D43 -2.16935 0.00004 0.00000 0.02816 0.02818 -2.14117 D44 2.08445 0.00000 0.00000 0.02927 0.02927 2.11372 D45 2.16136 0.00006 0.00000 0.02701 0.02695 2.18830 D46 -0.00432 0.00005 0.00000 0.02958 0.02954 0.02522 D47 -2.03371 0.00002 0.00000 0.03069 0.03063 -2.00308 D48 -2.09264 0.00005 0.00000 0.02780 0.02779 -2.06485 D49 2.02487 0.00005 0.00000 0.03037 0.03038 2.05525 D50 -0.00452 0.00001 0.00000 0.03148 0.03147 0.02695 D51 -0.07013 0.00004 0.00000 -0.02277 -0.02267 -0.09280 D52 1.83233 0.00001 0.00000 -0.02155 -0.02143 1.81090 D53 -2.42385 0.00002 0.00000 -0.02149 -0.02149 -2.44534 D54 -0.01043 0.00004 0.00000 -0.00175 -0.00177 -0.01220 D55 3.12768 0.00004 0.00000 0.00106 0.00106 3.12874 D56 -2.68752 0.00000 0.00000 0.00127 0.00125 -2.68627 D57 0.45059 -0.00001 0.00000 0.00408 0.00408 0.45467 D58 1.85512 -0.00010 0.00000 0.00805 0.00802 1.86314 D59 0.00070 -0.00004 0.00000 0.00392 0.00393 0.00463 D60 -2.63545 -0.00007 0.00000 0.00562 0.00560 -2.62985 D61 -1.78436 -0.00005 0.00000 0.00511 0.00509 -1.77928 D62 2.64441 0.00001 0.00000 0.00098 0.00099 2.64540 D63 0.00825 -0.00002 0.00000 0.00268 0.00267 0.01092 D64 0.01621 -0.00003 0.00000 -0.00131 -0.00129 0.01491 D65 -3.12263 -0.00002 0.00000 -0.00353 -0.00353 -3.12616 D66 -0.38718 -0.00001 0.00000 0.01069 0.01070 -0.37648 D67 1.56210 0.00002 0.00000 0.01412 0.01412 1.57622 D68 -2.05084 0.00005 0.00000 0.01247 0.01247 -2.03837 D69 -1.94003 0.00000 0.00000 -0.00831 -0.00830 -1.94833 D70 0.00924 0.00003 0.00000 -0.00488 -0.00488 0.00437 D71 2.67949 0.00006 0.00000 -0.00653 -0.00653 2.67297 D72 1.20371 0.00000 0.00000 -0.00738 -0.00739 1.19633 D73 -3.13019 0.00003 0.00000 -0.00395 -0.00396 -3.13416 D74 -0.45994 0.00006 0.00000 -0.00560 -0.00562 -0.46556 D75 -1.61968 0.00001 0.00000 -0.00201 -0.00195 -1.62162 D76 -0.01577 0.00000 0.00000 0.00376 0.00375 -0.01202 D77 3.12412 0.00000 0.00000 0.00303 0.00303 3.12715 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.058185 0.001800 NO RMS Displacement 0.012195 0.001200 NO Predicted change in Energy=-5.364738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379019 -0.302140 -0.673073 2 6 0 2.123566 1.066046 -0.777578 3 6 0 1.591992 -1.053205 0.199551 4 6 0 1.096443 1.603975 -0.001796 5 1 0 0.741916 2.632079 -0.181290 6 1 0 2.607141 1.663939 -1.563374 7 1 0 3.068431 -0.794898 -1.373683 8 1 0 1.632798 -2.154695 0.180843 9 6 0 0.833086 1.052304 1.356480 10 1 0 -0.220485 1.282575 1.673213 11 1 0 1.505675 1.599704 2.075091 12 6 0 1.095494 -0.442940 1.464941 13 1 0 0.165791 -0.971491 1.811516 14 1 0 1.875355 -0.625966 2.256260 15 6 0 -0.173719 -0.816420 -1.031111 16 6 0 -1.192547 -1.393769 -0.112873 17 6 0 -1.618205 0.840945 -0.258716 18 6 0 -0.438926 0.566238 -1.125159 19 8 0 -2.038793 -0.362591 0.342473 20 8 0 -2.265060 1.836824 0.023375 21 8 0 -1.437202 -2.513614 0.306514 22 1 0 0.289827 -1.435115 -1.803065 23 1 0 -0.225396 1.203801 -1.986452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395748 0.000000 3 C 1.394626 2.393444 0.000000 4 C 2.393510 1.395058 2.710483 0.000000 5 H 3.395821 2.171860 3.801183 1.102228 0.000000 6 H 2.170286 1.099453 3.394304 2.173552 2.515256 7 H 1.099525 2.170536 2.172938 3.394909 4.310296 8 H 2.172091 3.395968 1.102405 3.801136 4.882420 9 C 2.888514 2.493938 2.519443 1.489500 2.206522 10 H 3.843670 3.398210 3.303426 2.154820 2.487280 11 H 3.454294 2.967203 3.250081 2.116825 2.596225 12 C 2.497672 2.891861 1.490016 2.518170 3.505829 13 H 3.394052 3.832472 2.153871 3.284393 4.157994 14 H 2.989905 3.482626 2.119641 3.267745 4.223884 15 C 2.628525 2.980852 2.165255 2.920807 3.667797 16 C 3.776448 4.182000 2.822633 3.773365 4.467022 17 C 4.178054 3.784275 3.755420 2.831526 2.963837 18 C 2.983166 2.633816 2.915833 2.167072 2.559879 19 O 4.533437 4.541008 3.698646 3.716936 4.120039 20 O 5.160201 4.527213 4.822879 3.369652 3.117086 21 O 4.518158 5.164135 3.364559 4.844476 5.609338 22 H 2.631584 3.266501 2.419082 3.623709 4.401886 23 H 3.282652 2.645368 3.629819 2.417904 2.496854 6 7 8 9 10 6 H 0.000000 7 H 2.508914 0.000000 8 H 4.309711 2.515282 0.000000 9 C 3.470866 3.982802 3.508063 0.000000 10 H 4.314672 4.941299 4.180508 1.123991 0.000000 11 H 3.802075 4.479996 4.207119 1.126243 1.800473 12 C 3.986816 3.474787 2.206289 1.521964 2.180041 13 H 4.929052 4.313003 2.492223 2.179011 2.291102 14 H 4.513178 3.824716 2.589054 2.170834 2.893962 15 C 3.764129 3.260269 2.554078 3.194742 3.423644 16 C 5.088335 4.483774 2.940723 3.499352 3.361223 17 C 4.498110 5.087602 4.442532 2.943189 2.425080 18 C 3.267339 3.770413 3.660760 2.830691 2.896851 19 O 5.415143 5.405166 4.088807 3.358248 2.789926 20 O 5.126987 6.109326 5.581247 3.462824 2.685041 21 O 6.107793 5.106641 3.093463 4.355733 4.214180 22 H 3.877051 2.883554 2.501451 4.057722 4.441932 23 H 2.900687 3.901228 4.407896 3.509776 3.660516 11 12 13 14 15 11 H 0.000000 12 C 2.170927 0.000000 13 H 2.911323 1.124201 0.000000 14 H 2.263425 1.125996 1.799943 0.000000 15 C 4.278611 2.825007 2.867026 3.878374 0.000000 16 C 4.585681 2.937466 2.393047 3.951498 1.488121 17 C 3.972530 3.461722 3.279242 4.547735 2.330235 18 C 3.884730 3.175139 3.369622 4.267463 1.411001 19 O 4.406339 3.330187 2.718278 4.364917 2.360338 20 O 4.299326 4.309149 4.122271 5.309816 3.539118 21 O 5.357963 3.470475 2.685658 4.282261 2.503217 22 H 5.072327 3.509042 3.646303 4.432464 1.092506 23 H 4.432773 4.045815 4.394255 5.075609 2.235317 16 17 18 19 20 16 C 0.000000 17 C 2.279561 0.000000 18 C 2.331157 1.488921 0.000000 19 O 1.409538 1.409547 2.361407 0.000000 20 O 3.406696 1.220562 2.503654 2.233931 0.000000 21 O 1.220572 3.406657 3.540018 2.233854 4.437547 22 H 2.248531 3.347543 2.235185 3.343069 4.535296 23 H 3.345601 2.248700 1.092660 3.341539 2.932635 21 22 23 21 O 0.000000 22 H 2.931913 0.000000 23 H 4.532697 2.694988 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 -2.297653 0.728829 -0.651842 2 6 0 -2.316110 -0.666675 -0.670320 3 6 0 -1.351778 1.363303 0.152982 4 6 0 -1.388130 -1.346719 0.118717 5 1 0 -1.245904 -2.433358 0.000846 6 1 0 -2.931909 -1.205319 -1.404793 7 1 0 -2.900837 1.303157 -1.369666 8 1 0 -1.178646 2.448216 0.061957 9 6 0 -0.978523 -0.775143 1.431780 10 1 0 0.020103 -1.187362 1.741904 11 1 0 -1.720726 -1.135229 2.198524 12 6 0 -0.942100 0.746320 1.445903 13 1 0 0.083308 1.102864 1.737867 14 1 0 -1.645361 1.126582 2.238804 15 6 0 0.293281 0.710532 -1.094416 16 6 0 1.434204 1.132400 -0.237197 17 6 0 1.413120 -1.147057 -0.242759 18 6 0 0.281921 -0.700405 -1.101697 19 8 0 2.078665 -0.014622 0.268578 20 8 0 1.863282 -2.231111 0.091835 21 8 0 1.905079 2.206229 0.101867 22 1 0 -0.066344 1.359535 -1.896311 23 1 0 -0.079277 -1.335363 -1.914269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208631 0.8820674 0.6759379 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6895545919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003190 -0.000946 0.004930 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503976284583E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760356 0.000140088 0.000210418 2 6 0.000169306 0.000134606 -0.000171580 3 6 -0.001333677 -0.000347349 -0.000157853 4 6 -0.000644170 -0.000227415 -0.000493094 5 1 -0.000085226 0.000005760 0.000064252 6 1 0.000026105 0.000079273 0.000032169 7 1 0.000023111 -0.000027790 0.000039365 8 1 0.000221432 0.000019727 0.000203738 9 6 0.000212696 0.000112151 0.000167673 10 1 -0.000029538 -0.000057840 -0.000114044 11 1 -0.000014027 -0.000093419 0.000106478 12 6 0.000410506 -0.000067375 0.000092033 13 1 0.000189365 -0.000050373 0.000280274 14 1 0.000091814 0.000099963 -0.000045463 15 6 0.000437345 -0.000072736 0.000275442 16 6 -0.000092881 0.000016000 -0.000249990 17 6 0.000175508 0.000049096 -0.000513805 18 6 -0.000008126 0.000432797 0.000745640 19 8 0.000103635 0.000114530 0.000015458 20 8 -0.000003605 -0.000052734 0.000013412 21 8 -0.000038514 -0.000029584 -0.000077851 22 1 -0.000398111 -0.000041486 -0.000332133 23 1 -0.000173303 -0.000135890 -0.000090539 ------------------------------------------------------------------- Cartesian Forces: Max 0.001333677 RMS 0.000286281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590646 RMS 0.000161913 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10868 0.00136 0.00696 0.00906 0.01030 Eigenvalues --- 0.01144 0.01423 0.01647 0.02001 0.02065 Eigenvalues --- 0.02435 0.02672 0.02833 0.02937 0.03305 Eigenvalues --- 0.03491 0.03711 0.03734 0.04230 0.04686 Eigenvalues --- 0.04811 0.05099 0.05825 0.06328 0.07541 Eigenvalues --- 0.08526 0.09012 0.09620 0.10030 0.10592 Eigenvalues --- 0.10745 0.11394 0.11760 0.13356 0.15192 Eigenvalues --- 0.16355 0.17851 0.24411 0.27990 0.29903 Eigenvalues --- 0.31194 0.31547 0.31982 0.33580 0.34168 Eigenvalues --- 0.34851 0.35641 0.35857 0.36176 0.36638 Eigenvalues --- 0.37063 0.38521 0.40397 0.41592 0.42896 Eigenvalues --- 0.48584 0.50323 0.63166 0.69276 0.75964 Eigenvalues --- 0.87205 1.17585 1.18874 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D15 D56 1 0.48746 0.21542 0.21076 -0.19618 -0.18361 D8 D57 D16 D17 D60 1 0.17718 -0.17641 -0.16574 -0.16566 -0.16382 RFO step: Lambda0=2.286758116D-06 Lambda=-4.40336346D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01097203 RMS(Int)= 0.00008840 Iteration 2 RMS(Cart)= 0.00011111 RMS(Int)= 0.00002802 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63758 0.00032 0.00000 0.00163 0.00165 2.63923 R2 2.63546 0.00059 0.00000 -0.00025 -0.00024 2.63522 R3 2.07780 0.00000 0.00000 -0.00007 -0.00007 2.07773 R4 2.63628 0.00019 0.00000 -0.00118 -0.00118 2.63510 R5 2.07766 0.00003 0.00000 0.00008 0.00008 2.07774 R6 2.08324 -0.00001 0.00000 -0.00023 -0.00023 2.08301 R7 2.81572 -0.00016 0.00000 -0.00032 -0.00032 2.81540 R8 2.08291 0.00002 0.00000 0.00006 0.00006 2.08296 R9 2.81475 0.00016 0.00000 0.00049 0.00046 2.81520 R10 4.09517 -0.00015 0.00000 0.00631 0.00632 4.10150 R11 2.12404 -0.00004 0.00000 0.00009 0.00011 2.12414 R12 2.12829 0.00001 0.00000 -0.00018 -0.00018 2.12811 R13 2.87610 0.00002 0.00000 0.00022 0.00020 2.87629 R14 4.58274 0.00018 0.00000 -0.02440 -0.02439 4.55834 R15 2.12443 -0.00005 0.00000 -0.00029 -0.00029 2.12414 R16 2.12782 0.00002 0.00000 0.00025 0.00025 2.12808 R17 2.81214 -0.00016 0.00000 0.00016 0.00014 2.81228 R18 2.66641 0.00005 0.00000 -0.00136 -0.00135 2.66505 R19 2.06454 0.00009 0.00000 0.00018 0.00018 2.06472 R20 2.66364 0.00001 0.00000 0.00018 0.00016 2.66380 R21 2.30655 0.00001 0.00000 -0.00007 -0.00007 2.30647 R22 2.81365 -0.00036 0.00000 -0.00134 -0.00133 2.81232 R23 2.66366 -0.00007 0.00000 0.00022 0.00023 2.66389 R24 2.30653 -0.00004 0.00000 -0.00004 -0.00004 2.30649 R25 2.06483 -0.00004 0.00000 -0.00018 -0.00018 2.06465 A1 2.06176 0.00011 0.00000 -0.00022 -0.00024 2.06152 A2 2.10175 -0.00002 0.00000 -0.00038 -0.00037 2.10138 A3 2.10736 -0.00008 0.00000 0.00040 0.00041 2.10777 A4 2.06133 -0.00006 0.00000 0.00042 0.00039 2.06172 A5 2.10144 0.00012 0.00000 -0.00025 -0.00023 2.10121 A6 2.10783 -0.00003 0.00000 -0.00016 -0.00014 2.10769 A7 2.10202 0.00013 0.00000 0.00074 0.00074 2.10276 A8 2.09307 -0.00026 0.00000 -0.00387 -0.00389 2.08917 A9 2.02192 0.00001 0.00000 0.00015 0.00015 2.02207 A10 2.10125 0.00015 0.00000 0.00101 0.00102 2.10227 A11 2.08801 -0.00026 0.00000 0.00150 0.00150 2.08951 A12 1.61954 0.00024 0.00000 -0.00065 -0.00064 1.61890 A13 2.02316 0.00002 0.00000 -0.00097 -0.00099 2.02217 A14 1.70556 -0.00031 0.00000 -0.00210 -0.00206 1.70350 A15 1.74171 0.00029 0.00000 -0.00105 -0.00111 1.74060 A16 1.92498 -0.00030 0.00000 -0.00049 -0.00055 1.92443 A17 1.87155 0.00007 0.00000 0.00150 0.00153 1.87308 A18 1.98054 0.00028 0.00000 0.00075 0.00068 1.98122 A19 1.85501 0.00009 0.00000 -0.00003 -0.00005 1.85496 A20 1.92069 0.00012 0.00000 -0.00126 -0.00116 1.91954 A21 1.90612 -0.00027 0.00000 -0.00044 -0.00043 1.90569 A22 1.85298 0.00011 0.00000 0.01337 0.01331 1.86628 A23 1.98156 0.00002 0.00000 -0.00005 -0.00014 1.98142 A24 1.92284 -0.00001 0.00000 0.00095 0.00097 1.92381 A25 1.87493 0.00007 0.00000 -0.00180 -0.00176 1.87317 A26 1.91908 0.00006 0.00000 0.00080 0.00084 1.91992 A27 1.90624 -0.00009 0.00000 -0.00085 -0.00084 1.90540 A28 1.85427 -0.00005 0.00000 0.00092 0.00091 1.85518 A29 1.86777 -0.00004 0.00000 -0.00041 -0.00039 1.86737 A30 2.10224 -0.00001 0.00000 -0.00004 -0.00004 2.10219 A31 2.19887 -0.00007 0.00000 0.00016 0.00015 2.19902 A32 1.90344 -0.00005 0.00000 -0.00019 -0.00020 1.90324 A33 2.35350 0.00000 0.00000 0.00005 0.00006 2.35356 A34 2.02624 0.00005 0.00000 0.00014 0.00014 2.02638 A35 1.61150 0.00009 0.00000 0.00065 0.00058 1.61208 A36 1.55849 0.00019 0.00000 -0.01793 -0.01791 1.54057 A37 1.54354 -0.00016 0.00000 0.01265 0.01268 1.55622 A38 1.90392 -0.00002 0.00000 -0.00051 -0.00052 1.90340 A39 2.35291 0.00005 0.00000 0.00061 0.00061 2.35352 A40 2.02635 -0.00003 0.00000 -0.00011 -0.00009 2.02626 A41 1.87709 0.00030 0.00000 -0.00227 -0.00226 1.87483 A42 1.74279 -0.00010 0.00000 -0.00359 -0.00361 1.73918 A43 1.56154 0.00001 0.00000 0.00215 0.00216 1.56369 A44 1.86594 0.00008 0.00000 0.00114 0.00112 1.86706 A45 2.19887 -0.00015 0.00000 0.00029 0.00027 2.19914 A46 2.10114 -0.00004 0.00000 0.00020 0.00023 2.10137 A47 1.88360 0.00003 0.00000 -0.00006 -0.00004 1.88355 D1 0.00127 0.00003 0.00000 -0.00177 -0.00175 -0.00048 D2 -2.97180 -0.00012 0.00000 -0.00187 -0.00186 -2.97366 D3 2.97607 0.00006 0.00000 -0.00307 -0.00306 2.97301 D4 0.00300 -0.00009 0.00000 -0.00317 -0.00317 -0.00017 D5 2.94772 0.00016 0.00000 0.00213 0.00213 2.94985 D6 -0.59241 -0.00020 0.00000 -0.00641 -0.00639 -0.59880 D7 -0.02652 0.00012 0.00000 0.00352 0.00352 -0.02300 D8 2.71654 -0.00023 0.00000 -0.00502 -0.00500 2.71154 D9 -2.95078 -0.00021 0.00000 0.00101 0.00099 -2.94979 D10 0.60201 0.00003 0.00000 -0.00301 -0.00304 0.59896 D11 -1.19436 -0.00040 0.00000 -0.00167 -0.00165 -1.19600 D12 0.02165 -0.00005 0.00000 0.00110 0.00109 0.02274 D13 -2.70875 0.00019 0.00000 -0.00293 -0.00294 -2.71169 D14 1.77807 -0.00024 0.00000 -0.00158 -0.00154 1.77653 D15 0.55440 0.00016 0.00000 0.01959 0.01957 0.57397 D16 2.71545 0.00025 0.00000 0.02135 0.02131 2.73676 D17 -1.55510 0.00022 0.00000 0.02194 0.02193 -1.53318 D18 -2.96811 -0.00014 0.00000 0.01161 0.01161 -2.95650 D19 -0.80707 -0.00006 0.00000 0.01337 0.01336 -0.79371 D20 1.20556 -0.00009 0.00000 0.01396 0.01397 1.21954 D21 -2.75259 -0.00025 0.00000 0.01783 0.01779 -2.73480 D22 1.51785 -0.00024 0.00000 0.01729 0.01729 1.53513 D23 -0.58853 -0.00012 0.00000 0.01635 0.01635 -0.57218 D24 0.78240 -0.00006 0.00000 0.01355 0.01351 0.79591 D25 -1.23034 -0.00005 0.00000 0.01302 0.01300 -1.21734 D26 2.94647 0.00008 0.00000 0.01207 0.01206 2.95853 D27 -1.02610 0.00014 0.00000 0.01682 0.01677 -1.00933 D28 -3.03884 0.00015 0.00000 0.01629 0.01626 -3.02258 D29 1.13797 0.00027 0.00000 0.01534 0.01532 1.15329 D30 1.02560 -0.00022 0.00000 0.00755 0.00751 1.03311 D31 2.96958 -0.00008 0.00000 0.00664 0.00658 2.97616 D32 -1.20551 -0.00013 0.00000 0.00693 0.00690 -1.19861 D33 3.14064 -0.00007 0.00000 0.00817 0.00815 -3.13439 D34 -1.19857 0.00008 0.00000 0.00725 0.00722 -1.19135 D35 0.90953 0.00002 0.00000 0.00754 0.00754 0.91707 D36 -1.08130 -0.00005 0.00000 0.00633 0.00629 -1.07501 D37 0.86268 0.00009 0.00000 0.00541 0.00536 0.86804 D38 2.97078 0.00004 0.00000 0.00571 0.00568 2.97646 D39 0.75884 -0.00025 0.00000 -0.01735 -0.01740 0.74143 D40 2.78197 -0.00027 0.00000 -0.01585 -0.01590 2.76607 D41 -1.43939 -0.00048 0.00000 -0.01705 -0.01705 -1.45644 D42 0.02191 -0.00006 0.00000 -0.02320 -0.02320 -0.00128 D43 -2.14117 -0.00010 0.00000 -0.02503 -0.02501 -2.16619 D44 2.11372 -0.00002 0.00000 -0.02611 -0.02611 2.08761 D45 2.18830 -0.00015 0.00000 -0.02426 -0.02431 2.16399 D46 0.02522 -0.00020 0.00000 -0.02610 -0.02613 -0.00091 D47 -2.00308 -0.00012 0.00000 -0.02718 -0.02722 -2.03030 D48 -2.06485 -0.00013 0.00000 -0.02527 -0.02528 -2.09013 D49 2.05525 -0.00018 0.00000 -0.02711 -0.02710 2.02815 D50 0.02695 -0.00010 0.00000 -0.02819 -0.02819 -0.00124 D51 -0.09280 0.00004 0.00000 0.02062 0.02069 -0.07211 D52 1.81090 0.00003 0.00000 0.01942 0.01952 1.83042 D53 -2.44534 -0.00001 0.00000 0.01962 0.01960 -2.42574 D54 -0.01220 -0.00005 0.00000 0.00156 0.00154 -0.01066 D55 3.12874 -0.00014 0.00000 -0.00084 -0.00084 3.12790 D56 -2.68627 0.00022 0.00000 0.00205 0.00204 -2.68423 D57 0.45467 0.00012 0.00000 -0.00034 -0.00034 0.45433 D58 1.86314 0.00003 0.00000 -0.00844 -0.00846 1.85468 D59 0.00463 -0.00001 0.00000 -0.00395 -0.00395 0.00068 D60 -2.62985 0.00021 0.00000 -0.00730 -0.00731 -2.63716 D61 -1.77928 -0.00023 0.00000 -0.00906 -0.00908 -1.78836 D62 2.64540 -0.00027 0.00000 -0.00457 -0.00456 2.64084 D63 0.01092 -0.00005 0.00000 -0.00792 -0.00793 0.00299 D64 0.01491 0.00009 0.00000 0.00167 0.00169 0.01660 D65 -3.12616 0.00016 0.00000 0.00356 0.00356 -3.12260 D66 -0.37648 -0.00001 0.00000 -0.01011 -0.01010 -0.38658 D67 1.57622 0.00031 0.00000 -0.01366 -0.01365 1.56257 D68 -2.03837 0.00005 0.00000 -0.01052 -0.01052 -2.04889 D69 -1.94833 -0.00024 0.00000 0.00868 0.00869 -1.93965 D70 0.00437 0.00007 0.00000 0.00513 0.00513 0.00950 D71 2.67297 -0.00018 0.00000 0.00826 0.00826 2.68123 D72 1.19633 -0.00014 0.00000 0.00840 0.00839 1.20472 D73 -3.13416 0.00018 0.00000 0.00485 0.00484 -3.12932 D74 -0.46556 -0.00007 0.00000 0.00798 0.00797 -0.45759 D75 -1.62162 -0.00026 0.00000 0.00137 0.00141 -1.62021 D76 -0.01202 -0.00010 0.00000 -0.00415 -0.00416 -0.01617 D77 3.12715 -0.00018 0.00000 -0.00393 -0.00393 3.12323 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.050562 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-2.120142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379783 -0.302701 -0.673281 2 6 0 2.123231 1.066447 -0.774107 3 6 0 1.593778 -1.056183 0.197979 4 6 0 1.095506 1.601581 0.001689 5 1 0 0.739284 2.629579 -0.175222 6 1 0 2.607331 1.666831 -1.557734 7 1 0 3.068078 -0.793065 -1.376607 8 1 0 1.636002 -2.157486 0.178528 9 6 0 0.826763 1.044947 1.357146 10 1 0 -0.233220 1.260066 1.663158 11 1 0 1.484015 1.600008 2.083874 12 6 0 1.107426 -0.446939 1.467597 13 1 0 0.189600 -0.985048 1.830244 14 1 0 1.902112 -0.617024 2.247158 15 6 0 -0.178222 -0.815513 -1.031550 16 6 0 -1.196641 -1.385710 -0.108282 17 6 0 -1.619056 0.848811 -0.267876 18 6 0 -0.439833 0.566736 -1.130807 19 8 0 -2.039899 -0.350054 0.342682 20 8 0 -2.266087 1.846797 0.006159 21 8 0 -1.444120 -2.502977 0.316183 22 1 0 0.281332 -1.439026 -1.802147 23 1 0 -0.220964 1.201509 -1.992698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396622 0.000000 3 C 1.394501 2.393915 0.000000 4 C 2.394001 1.394434 2.711183 0.000000 5 H 3.396699 2.171947 3.801878 1.102257 0.000000 6 H 2.170966 1.099493 3.394794 2.172941 2.515516 7 H 1.099488 2.171066 2.173042 3.394859 4.310579 8 H 2.172329 3.396859 1.102284 3.801840 4.883158 9 C 2.889751 2.494700 2.519271 1.489741 2.206096 10 H 3.837834 3.395675 3.293885 2.154675 2.490175 11 H 3.467652 2.976800 3.259447 2.118121 2.591940 12 C 2.494605 2.889192 1.489847 2.519020 3.507042 13 H 3.395606 3.837995 2.154313 3.294682 4.170081 14 H 2.975892 3.465691 2.118268 3.258060 4.214323 15 C 2.633385 2.984080 2.170172 2.921011 3.666575 16 C 3.779278 4.180663 2.826450 3.766954 4.458120 17 C 4.181034 3.782638 3.764083 2.829872 2.956601 18 C 2.985880 2.635572 2.921491 2.170419 2.561012 19 O 4.535197 4.537107 3.704479 3.708898 4.107347 20 O 5.163921 4.525911 4.833491 3.370528 3.110933 21 O 4.521337 5.162898 3.366899 4.836942 5.599273 22 H 2.639899 3.275187 2.422724 3.627946 4.405695 23 H 3.281371 2.645459 3.631739 2.422959 2.502935 6 7 8 9 10 6 H 0.000000 7 H 2.509219 0.000000 8 H 4.310857 2.516134 0.000000 9 C 3.471842 3.984367 3.507076 0.000000 10 H 4.313738 4.934985 4.168666 1.124048 0.000000 11 H 3.811510 4.495662 4.215709 1.126147 1.800405 12 C 3.983763 3.471808 2.206142 1.522069 2.179321 13 H 4.935209 4.313512 2.488947 2.179606 2.290684 14 H 4.493387 3.810792 2.592887 2.170402 2.902441 15 C 3.768051 3.264664 2.560583 3.190168 3.401838 16 C 5.088136 4.488619 2.949875 3.485648 3.326607 17 C 4.493912 5.088641 4.453369 2.942992 2.412170 18 C 3.267673 3.770267 3.666719 2.832466 2.886111 19 O 5.410745 5.407739 4.099513 3.345582 2.756852 20 O 5.121363 6.110174 5.593772 3.468984 2.687461 21 O 6.108447 5.113636 3.102493 4.339157 4.176256 22 H 3.887976 2.892111 2.504873 4.055706 4.422465 23 H 2.899133 3.895599 4.409693 3.513360 3.656346 11 12 13 14 15 11 H 0.000000 12 C 2.170624 0.000000 13 H 2.902130 1.124046 0.000000 14 H 2.262012 1.126130 1.800543 0.000000 15 C 4.278275 2.834514 2.890311 3.888072 0.000000 16 C 4.572306 2.945065 2.416625 3.967523 1.488196 17 C 3.965360 3.482031 3.322105 4.568664 2.330059 18 C 3.886260 3.189553 3.401771 4.277457 1.410285 19 O 4.387763 3.343722 2.754401 4.386086 2.360298 20 O 4.294307 4.333314 4.168576 5.335388 3.538914 21 O 5.341648 3.473246 2.695465 4.299157 2.503281 22 H 5.077729 3.515379 3.661800 4.438410 1.092602 23 H 4.436688 4.056555 4.423176 5.078473 2.234728 16 17 18 19 20 16 C 0.000000 17 C 2.279691 0.000000 18 C 2.330313 1.488215 0.000000 19 O 1.409623 1.409669 2.360484 0.000000 20 O 3.406745 1.220541 2.503288 2.233957 0.000000 21 O 1.220533 3.406789 3.539139 2.233994 4.437598 22 H 2.248649 3.346589 2.234693 3.342793 4.533866 23 H 3.346143 2.248126 1.092564 3.342136 2.931613 21 22 23 21 O 0.000000 22 H 2.931979 0.000000 23 H 4.533239 2.694631 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 -2.304963 0.702864 -0.661401 2 6 0 -2.307837 -0.693750 -0.664898 3 6 0 -1.367796 1.356110 0.138362 4 6 0 -1.373139 -1.355058 0.131002 5 1 0 -1.217628 -2.441101 0.024712 6 1 0 -2.917580 -1.246893 -1.393686 7 1 0 -2.912229 1.262313 -1.387430 8 1 0 -1.207261 2.442027 0.038154 9 6 0 -0.965749 -0.764991 1.436829 10 1 0 0.045321 -1.151342 1.740069 11 1 0 -1.691634 -1.136388 2.213592 12 6 0 -0.963692 0.757070 1.441242 13 1 0 0.047996 1.139328 1.747587 14 1 0 -1.689599 1.125616 2.219318 15 6 0 0.291710 0.705585 -1.099582 16 6 0 1.425069 1.139654 -0.238300 17 6 0 1.424172 -1.140036 -0.239124 18 6 0 0.291444 -0.704699 -1.100630 19 8 0 2.076640 -0.000604 0.273856 20 8 0 1.884540 -2.219258 0.097122 21 8 0 1.886578 2.218339 0.098077 22 1 0 -0.068362 1.348383 -1.906388 23 1 0 -0.066409 -1.346245 -1.909368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200056 0.8811869 0.6756060 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5839808891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003210 0.000706 -0.004280 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504186448001E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012894 -0.000149866 0.000160286 2 6 -0.000058072 0.000136580 0.000032104 3 6 0.000100846 0.000110511 -0.000039248 4 6 0.000021953 -0.000022575 -0.000041493 5 1 -0.000041041 -0.000015783 0.000009725 6 1 -0.000001732 0.000010533 0.000003938 7 1 -0.000001340 -0.000004933 0.000002074 8 1 -0.000017971 0.000025731 -0.000006120 9 6 0.000030719 -0.000026296 0.000004165 10 1 0.000028618 0.000081819 0.000021181 11 1 0.000021097 -0.000037444 0.000004141 12 6 0.000008885 -0.000043251 -0.000071101 13 1 0.000014381 -0.000014638 0.000020085 14 1 0.000009374 0.000006112 -0.000007450 15 6 -0.000029251 0.000114382 0.000050529 16 6 0.000000883 0.000047596 -0.000079589 17 6 -0.000021504 -0.000016453 -0.000049139 18 6 0.000030147 -0.000188296 0.000038095 19 8 -0.000000456 0.000010778 -0.000016509 20 8 -0.000012853 -0.000008249 -0.000007140 21 8 0.000007337 -0.000000437 0.000013397 22 1 -0.000115395 0.000010772 -0.000028619 23 1 0.000012481 -0.000026591 -0.000013313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188296 RMS 0.000054236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156281 RMS 0.000038774 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10660 0.00172 0.00706 0.00841 0.01064 Eigenvalues --- 0.01138 0.01389 0.01637 0.01995 0.02072 Eigenvalues --- 0.02437 0.02656 0.02824 0.02940 0.03285 Eigenvalues --- 0.03492 0.03700 0.03736 0.04228 0.04699 Eigenvalues --- 0.04805 0.05110 0.05844 0.06332 0.07536 Eigenvalues --- 0.08523 0.09010 0.09628 0.10023 0.10565 Eigenvalues --- 0.10750 0.11389 0.11769 0.13368 0.15195 Eigenvalues --- 0.16372 0.17869 0.24428 0.28016 0.29911 Eigenvalues --- 0.31197 0.31548 0.31998 0.33604 0.34230 Eigenvalues --- 0.34865 0.35645 0.35860 0.36189 0.36640 Eigenvalues --- 0.37076 0.38517 0.40405 0.41596 0.42894 Eigenvalues --- 0.48597 0.50330 0.63204 0.69250 0.75967 Eigenvalues --- 0.87194 1.17584 1.18873 Eigenvectors required to have negative eigenvalues: R10 D6 D62 D15 D56 1 0.49249 0.21404 0.20901 -0.19410 -0.17935 D8 D57 D60 D17 D16 1 0.17541 -0.17208 -0.17027 -0.16275 -0.16270 RFO step: Lambda0=9.369050324D-08 Lambda=-8.63401718D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052837 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63923 0.00008 0.00000 0.00018 0.00018 2.63942 R2 2.63522 -0.00016 0.00000 -0.00011 -0.00011 2.63511 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R4 2.63510 -0.00007 0.00000 -0.00003 -0.00003 2.63507 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.08301 -0.00003 0.00000 -0.00007 -0.00007 2.08295 R7 2.81540 -0.00007 0.00000 -0.00013 -0.00013 2.81527 R8 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R9 2.81520 -0.00001 0.00000 0.00002 0.00002 2.81523 R10 4.10150 0.00012 0.00000 -0.00051 -0.00051 4.10099 R11 2.12414 0.00001 0.00000 -0.00004 -0.00004 2.12410 R12 2.12811 0.00000 0.00000 0.00001 0.00001 2.12812 R13 2.87629 0.00002 0.00000 0.00002 0.00002 2.87632 R14 4.55834 0.00004 0.00000 0.00284 0.00284 4.56119 R15 2.12414 0.00000 0.00000 -0.00002 -0.00002 2.12412 R16 2.12808 0.00000 0.00000 0.00004 0.00004 2.12812 R17 2.81228 -0.00006 0.00000 -0.00012 -0.00012 2.81217 R18 2.66505 -0.00016 0.00000 -0.00017 -0.00018 2.66488 R19 2.06472 -0.00003 0.00000 -0.00006 -0.00006 2.06466 R20 2.66380 -0.00004 0.00000 0.00006 0.00006 2.66386 R21 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R22 2.81232 0.00000 0.00000 -0.00003 -0.00003 2.81229 R23 2.66389 -0.00004 0.00000 -0.00003 -0.00003 2.66386 R24 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30648 R25 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 A1 2.06152 -0.00001 0.00000 0.00008 0.00008 2.06159 A2 2.10138 0.00001 0.00000 -0.00009 -0.00009 2.10129 A3 2.10777 0.00000 0.00000 -0.00003 -0.00003 2.10774 A4 2.06172 0.00002 0.00000 -0.00012 -0.00012 2.06160 A5 2.10121 0.00000 0.00000 0.00005 0.00005 2.10126 A6 2.10769 -0.00002 0.00000 0.00007 0.00007 2.10776 A7 2.10276 0.00000 0.00000 0.00008 0.00008 2.10284 A8 2.08917 0.00001 0.00000 -0.00010 -0.00010 2.08908 A9 2.02207 -0.00001 0.00000 0.00006 0.00006 2.02213 A10 2.10227 0.00000 0.00000 0.00029 0.00029 2.10256 A11 2.08951 -0.00005 0.00000 -0.00030 -0.00030 2.08921 A12 1.61890 0.00009 0.00000 0.00007 0.00007 1.61897 A13 2.02217 0.00003 0.00000 -0.00005 -0.00005 2.02212 A14 1.70350 -0.00007 0.00000 -0.00060 -0.00060 1.70290 A15 1.74060 0.00002 0.00000 0.00070 0.00070 1.74130 A16 1.92443 -0.00006 0.00000 -0.00006 -0.00006 1.92437 A17 1.87308 0.00004 0.00000 -0.00007 -0.00007 1.87302 A18 1.98122 -0.00001 0.00000 0.00007 0.00007 1.98129 A19 1.85496 -0.00001 0.00000 0.00007 0.00007 1.85503 A20 1.91954 0.00009 0.00000 0.00021 0.00021 1.91974 A21 1.90569 -0.00005 0.00000 -0.00024 -0.00024 1.90545 A22 1.86628 0.00006 0.00000 -0.00087 -0.00087 1.86541 A23 1.98142 0.00001 0.00000 -0.00006 -0.00006 1.98136 A24 1.92381 0.00001 0.00000 0.00013 0.00013 1.92393 A25 1.87317 -0.00003 0.00000 -0.00002 -0.00002 1.87315 A26 1.91992 0.00001 0.00000 0.00019 0.00019 1.92012 A27 1.90540 -0.00001 0.00000 -0.00013 -0.00013 1.90527 A28 1.85518 0.00000 0.00000 -0.00012 -0.00012 1.85506 A29 1.86737 0.00003 0.00000 0.00001 0.00001 1.86739 A30 2.10219 -0.00003 0.00000 -0.00005 -0.00005 2.10214 A31 2.19902 -0.00002 0.00000 0.00009 0.00009 2.19911 A32 1.90324 0.00001 0.00000 -0.00001 -0.00001 1.90323 A33 2.35356 0.00000 0.00000 0.00004 0.00004 2.35360 A34 2.02638 0.00000 0.00000 -0.00003 -0.00003 2.02635 A35 1.61208 -0.00001 0.00000 0.00004 0.00004 1.61212 A36 1.54057 0.00005 0.00000 -0.00037 -0.00037 1.54020 A37 1.55622 -0.00001 0.00000 0.00031 0.00031 1.55653 A38 1.90340 0.00000 0.00000 -0.00006 -0.00006 1.90334 A39 2.35352 0.00001 0.00000 0.00001 0.00001 2.35354 A40 2.02626 -0.00002 0.00000 0.00004 0.00004 2.02631 A41 1.87483 0.00009 0.00000 0.00018 0.00018 1.87501 A42 1.73918 -0.00003 0.00000 -0.00032 -0.00032 1.73886 A43 1.56369 -0.00002 0.00000 0.00017 0.00017 1.56386 A44 1.86706 -0.00001 0.00000 0.00007 0.00007 1.86713 A45 2.19914 -0.00001 0.00000 -0.00019 -0.00019 2.19895 A46 2.10137 0.00000 0.00000 0.00010 0.00010 2.10147 A47 1.88355 -0.00003 0.00000 -0.00002 -0.00002 1.88353 D1 -0.00048 0.00002 0.00000 0.00030 0.00030 -0.00018 D2 -2.97366 -0.00001 0.00000 0.00031 0.00031 -2.97335 D3 2.97301 0.00000 0.00000 0.00004 0.00004 2.97305 D4 -0.00017 -0.00002 0.00000 0.00005 0.00005 -0.00012 D5 2.94985 -0.00001 0.00000 -0.00056 -0.00056 2.94929 D6 -0.59880 -0.00002 0.00000 -0.00042 -0.00042 -0.59922 D7 -0.02300 0.00000 0.00000 -0.00029 -0.00029 -0.02329 D8 2.71154 -0.00001 0.00000 -0.00016 -0.00016 2.71138 D9 -2.94979 -0.00004 0.00000 0.00015 0.00015 -2.94964 D10 0.59896 0.00000 0.00000 0.00034 0.00034 0.59930 D11 -1.19600 -0.00007 0.00000 -0.00047 -0.00047 -1.19647 D12 0.02274 -0.00001 0.00000 0.00013 0.00013 0.02287 D13 -2.71169 0.00003 0.00000 0.00032 0.00032 -2.71138 D14 1.77653 -0.00004 0.00000 -0.00049 -0.00049 1.77604 D15 0.57397 0.00000 0.00000 -0.00022 -0.00022 0.57376 D16 2.73676 0.00003 0.00000 0.00009 0.00009 2.73686 D17 -1.53318 0.00002 0.00000 0.00000 0.00000 -1.53318 D18 -2.95650 -0.00001 0.00000 -0.00008 -0.00008 -2.95658 D19 -0.79371 0.00002 0.00000 0.00023 0.00023 -0.79348 D20 1.21954 0.00001 0.00000 0.00013 0.00013 1.21967 D21 -2.73480 -0.00009 0.00000 -0.00123 -0.00123 -2.73603 D22 1.53513 -0.00006 0.00000 -0.00125 -0.00125 1.53389 D23 -0.57218 -0.00002 0.00000 -0.00095 -0.00095 -0.57313 D24 0.79591 -0.00005 0.00000 -0.00113 -0.00113 0.79478 D25 -1.21734 -0.00002 0.00000 -0.00115 -0.00115 -1.21849 D26 2.95853 0.00002 0.00000 -0.00085 -0.00085 2.95767 D27 -1.00933 0.00002 0.00000 -0.00080 -0.00080 -1.01013 D28 -3.02258 0.00004 0.00000 -0.00082 -0.00082 -3.02340 D29 1.15329 0.00008 0.00000 -0.00052 -0.00052 1.15276 D30 1.03311 0.00001 0.00000 0.00049 0.00049 1.03361 D31 2.97616 0.00002 0.00000 0.00049 0.00049 2.97665 D32 -1.19861 0.00001 0.00000 0.00059 0.00059 -1.19801 D33 -3.13439 0.00002 0.00000 0.00072 0.00072 -3.13367 D34 -1.19135 0.00003 0.00000 0.00072 0.00072 -1.19063 D35 0.91707 0.00002 0.00000 0.00082 0.00082 0.91789 D36 -1.07501 0.00004 0.00000 0.00067 0.00067 -1.07433 D37 0.86804 0.00005 0.00000 0.00067 0.00067 0.86871 D38 2.97646 0.00004 0.00000 0.00077 0.00077 2.97723 D39 0.74143 -0.00002 0.00000 -0.00018 -0.00018 0.74125 D40 2.76607 -0.00001 0.00000 -0.00025 -0.00025 2.76581 D41 -1.45644 -0.00003 0.00000 -0.00038 -0.00038 -1.45682 D42 -0.00128 0.00004 0.00000 0.00082 0.00082 -0.00046 D43 -2.16619 0.00001 0.00000 0.00055 0.00055 -2.16564 D44 2.08761 0.00001 0.00000 0.00066 0.00066 2.08827 D45 2.16399 0.00003 0.00000 0.00096 0.00096 2.16495 D46 -0.00091 -0.00001 0.00000 0.00068 0.00068 -0.00022 D47 -2.03030 0.00000 0.00000 0.00080 0.00080 -2.02950 D48 -2.09013 0.00003 0.00000 0.00102 0.00102 -2.08911 D49 2.02815 0.00000 0.00000 0.00075 0.00075 2.02890 D50 -0.00124 0.00000 0.00000 0.00086 0.00086 -0.00037 D51 -0.07211 0.00003 0.00000 0.00023 0.00023 -0.07188 D52 1.83042 0.00003 0.00000 0.00016 0.00016 1.83058 D53 -2.42574 0.00001 0.00000 0.00021 0.00021 -2.42553 D54 -0.01066 0.00001 0.00000 0.00007 0.00007 -0.01059 D55 3.12790 0.00000 0.00000 -0.00005 -0.00005 3.12785 D56 -2.68423 0.00004 0.00000 -0.00006 -0.00006 -2.68429 D57 0.45433 0.00003 0.00000 -0.00019 -0.00019 0.45414 D58 1.85468 -0.00002 0.00000 -0.00047 -0.00047 1.85421 D59 0.00068 -0.00002 0.00000 -0.00021 -0.00021 0.00048 D60 -2.63716 0.00003 0.00000 -0.00019 -0.00019 -2.63735 D61 -1.78836 -0.00005 0.00000 -0.00037 -0.00037 -1.78873 D62 2.64084 -0.00006 0.00000 -0.00011 -0.00011 2.64072 D63 0.00299 -0.00001 0.00000 -0.00010 -0.00010 0.00290 D64 0.01660 0.00001 0.00000 0.00010 0.00010 0.01670 D65 -3.12260 0.00001 0.00000 0.00020 0.00020 -3.12240 D66 -0.38658 -0.00001 0.00000 -0.00019 -0.00019 -0.38677 D67 1.56257 0.00007 0.00000 -0.00010 -0.00010 1.56246 D68 -2.04889 0.00002 0.00000 -0.00022 -0.00022 -2.04911 D69 -1.93965 -0.00006 0.00000 0.00019 0.00019 -1.93946 D70 0.00950 0.00003 0.00000 0.00028 0.00028 0.00978 D71 2.68123 -0.00002 0.00000 0.00016 0.00016 2.68139 D72 1.20472 -0.00004 0.00000 0.00029 0.00029 1.20501 D73 -3.12932 0.00005 0.00000 0.00038 0.00038 -3.12894 D74 -0.45759 0.00000 0.00000 0.00026 0.00026 -0.45732 D75 -1.62021 -0.00003 0.00000 -0.00015 -0.00015 -1.62036 D76 -0.01617 -0.00002 0.00000 -0.00023 -0.00023 -0.01640 D77 3.12323 -0.00004 0.00000 -0.00031 -0.00031 3.12292 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002622 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.848625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380060 -0.302459 -0.672896 2 6 0 2.122930 1.066659 -0.773995 3 6 0 1.594185 -1.056220 0.198143 4 6 0 1.094936 1.601358 0.001716 5 1 0 0.737897 2.629074 -0.175167 6 1 0 2.606775 1.667135 -1.557704 7 1 0 3.068628 -0.792582 -1.376127 8 1 0 1.636504 -2.157480 0.178504 9 6 0 0.827058 1.044727 1.357358 10 1 0 -0.232613 1.260190 1.664133 11 1 0 1.485088 1.599572 2.083558 12 6 0 1.107676 -0.447186 1.467719 13 1 0 0.189985 -0.985456 1.830435 14 1 0 1.902379 -0.617204 2.247307 15 6 0 -0.178580 -0.815604 -1.031736 16 6 0 -1.197008 -1.385455 -0.108363 17 6 0 -1.619089 0.849095 -0.268356 18 6 0 -0.439846 0.566607 -1.131101 19 8 0 -2.040057 -0.349549 0.342510 20 8 0 -2.266078 1.847218 0.005252 21 8 0 -1.444775 -2.502614 0.316217 22 1 0 0.280809 -1.439354 -1.802199 23 1 0 -0.220665 1.201114 -1.993121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396718 0.000000 3 C 1.394440 2.394001 0.000000 4 C 2.393985 1.394418 2.711191 0.000000 5 H 3.396811 2.172108 3.801840 1.102255 0.000000 6 H 2.171080 1.099490 3.394849 2.172964 2.515838 7 H 1.099491 2.171103 2.172973 3.394828 4.310724 8 H 2.172293 3.396901 1.102247 3.801764 4.882999 9 C 2.889404 2.494480 2.519175 1.489753 2.206069 10 H 3.837921 3.395660 3.294249 2.154627 2.489731 11 H 3.466516 2.975978 3.258822 2.118087 2.592298 12 C 2.494421 2.889247 1.489777 2.519100 3.507021 13 H 3.395524 3.838035 2.154336 3.294657 4.169830 14 H 2.975706 3.465877 2.118205 3.258322 4.214584 15 C 2.634145 2.984341 2.170989 2.920886 3.665986 16 C 3.779814 4.180660 2.827207 3.766455 4.456991 17 C 4.181259 3.782289 3.764702 2.829271 2.955062 18 C 2.986152 2.635413 2.921941 2.170148 2.560207 19 O 4.535493 4.536815 3.705123 3.708148 4.105754 20 O 5.164068 4.525472 4.834128 3.369997 3.109295 21 O 4.521990 5.163022 3.367681 4.836490 5.598191 22 H 2.640968 3.275778 2.423451 3.628063 4.405482 23 H 3.281387 2.645144 3.631925 2.422886 2.502573 6 7 8 9 10 6 H 0.000000 7 H 2.509280 0.000000 8 H 4.310861 2.516108 0.000000 9 C 3.471653 3.984003 3.506997 0.000000 10 H 4.313695 4.935104 4.169072 1.124028 0.000000 11 H 3.810713 4.494377 4.215162 1.126155 1.800444 12 C 3.983822 3.471612 2.206091 1.522081 2.179470 13 H 4.935241 4.313447 2.488963 2.179749 2.291107 14 H 4.493605 3.810534 2.592891 2.170331 2.902222 15 C 3.768135 3.265500 2.561219 3.190597 3.402875 16 C 5.087992 4.489362 2.950781 3.485823 3.327347 17 C 4.493277 5.088905 4.453995 2.943612 2.413675 18 C 3.267271 3.770520 3.667008 2.833033 2.887445 19 O 5.410257 5.408202 4.100319 3.345784 2.757681 20 O 5.120543 6.110306 5.594441 3.469823 2.689139 21 O 6.108474 5.114591 3.103605 4.339219 4.176710 22 H 3.888467 2.893404 2.505354 4.056088 4.423415 23 H 2.898479 3.895504 4.409670 3.513957 3.657751 11 12 13 14 15 11 H 0.000000 12 C 2.170465 0.000000 13 H 2.902367 1.124035 0.000000 14 H 2.261645 1.126150 1.800468 0.000000 15 C 4.278543 2.835042 2.890799 3.888686 0.000000 16 C 4.572586 2.945497 2.417165 3.968071 1.488135 17 C 3.966186 3.482751 3.323139 4.569390 2.330031 18 C 3.886699 3.190058 3.402394 4.277975 1.410192 19 O 4.388277 3.344227 2.755247 4.386649 2.360266 20 O 4.295572 4.334204 4.169842 5.336311 3.538872 21 O 5.341865 3.473579 2.695749 4.299688 2.503244 22 H 5.077841 3.515747 3.662009 4.438910 1.092572 23 H 4.437080 4.056945 4.423721 5.078861 2.234544 16 17 18 19 20 16 C 0.000000 17 C 2.279685 0.000000 18 C 2.330200 1.488201 0.000000 19 O 1.409652 1.409652 2.360412 0.000000 20 O 3.406757 1.220535 2.503275 2.233968 0.000000 21 O 1.220533 3.406768 3.539030 2.233996 4.437598 22 H 2.248539 3.346534 2.234636 3.342734 4.533770 23 H 3.346027 2.248182 1.092574 3.342143 2.931666 21 22 23 21 O 0.000000 22 H 2.931868 0.000000 23 H 4.533111 2.694438 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 -2.305384 0.701854 -0.661754 2 6 0 -2.307246 -0.694859 -0.665046 3 6 0 -1.368712 1.355962 0.137778 4 6 0 -1.372198 -1.355219 0.131201 5 1 0 -1.215457 -2.441123 0.025325 6 1 0 -2.916395 -1.248595 -1.393875 7 1 0 -2.912953 1.260676 -1.388018 8 1 0 -1.208605 2.441857 0.037047 9 6 0 -0.966173 -0.764393 1.437124 10 1 0 0.044596 -1.150541 1.741549 11 1 0 -1.692878 -1.135430 2.213303 12 6 0 -0.964557 0.757683 1.440912 13 1 0 0.046830 1.140558 1.747439 14 1 0 -1.690809 1.126208 2.218705 15 6 0 0.292067 0.705420 -1.099881 16 6 0 1.425017 1.139819 -0.238332 17 6 0 1.424503 -1.139867 -0.238747 18 6 0 0.291917 -0.704772 -1.100539 19 8 0 2.076567 -0.000264 0.274320 20 8 0 1.885051 -2.218980 0.097580 21 8 0 1.886363 2.218618 0.097902 22 1 0 -0.067795 1.348031 -1.906891 23 1 0 -0.065787 -1.346406 -1.909286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199536 0.8810807 0.6755607 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5735617831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 0.000094 -0.000122 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504192352547E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027894 -0.000132856 0.000105827 2 6 -0.000067572 0.000100521 0.000049829 3 6 0.000157871 0.000126125 -0.000048154 4 6 0.000090323 0.000001208 -0.000010255 5 1 -0.000017634 -0.000008018 0.000005943 6 1 -0.000002548 0.000002123 0.000002542 7 1 -0.000002702 -0.000001417 -0.000001468 8 1 -0.000022566 0.000007860 -0.000014194 9 6 0.000005056 -0.000027719 0.000009592 10 1 0.000014338 0.000058387 0.000013899 11 1 0.000010798 -0.000021296 0.000002518 12 6 -0.000020557 -0.000026021 -0.000043485 13 1 -0.000001365 -0.000005564 0.000004811 14 1 0.000008780 0.000001711 -0.000010997 15 6 -0.000032002 0.000107334 0.000039906 16 6 -0.000013053 0.000029473 -0.000042555 17 6 -0.000025054 -0.000019325 -0.000015590 18 6 0.000017280 -0.000195238 -0.000027122 19 8 -0.000007976 0.000005074 -0.000014832 20 8 -0.000010743 -0.000000500 -0.000001715 21 8 0.000008717 0.000001085 0.000017636 22 1 -0.000071726 0.000008039 -0.000015482 23 1 0.000010230 -0.000010989 -0.000006656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195238 RMS 0.000049905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164230 RMS 0.000030056 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10570 0.00231 0.00465 0.00726 0.01045 Eigenvalues --- 0.01123 0.01430 0.01582 0.01955 0.02064 Eigenvalues --- 0.02441 0.02627 0.02759 0.02925 0.03251 Eigenvalues --- 0.03496 0.03673 0.03742 0.04225 0.04710 Eigenvalues --- 0.04802 0.05123 0.05859 0.06330 0.07519 Eigenvalues --- 0.08507 0.09007 0.09634 0.10022 0.10527 Eigenvalues --- 0.10722 0.11382 0.11751 0.13371 0.15183 Eigenvalues --- 0.16372 0.17893 0.24419 0.28005 0.29904 Eigenvalues --- 0.31187 0.31547 0.31963 0.33451 0.33763 Eigenvalues --- 0.34772 0.35578 0.35855 0.36082 0.36612 Eigenvalues --- 0.37067 0.38297 0.40293 0.41536 0.42749 Eigenvalues --- 0.48591 0.50290 0.62796 0.68928 0.75923 Eigenvalues --- 0.87159 1.17584 1.18871 Eigenvectors required to have negative eigenvalues: R10 D62 D6 D15 D60 1 0.48460 0.20660 0.20333 -0.20128 -0.18579 D56 D57 D8 D17 D16 1 -0.17925 -0.17567 0.17182 -0.16253 -0.16052 RFO step: Lambda0=1.602129175D-07 Lambda=-1.25333759D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147298 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63942 0.00004 0.00000 0.00003 0.00003 2.63945 R2 2.63511 -0.00016 0.00000 -0.00011 -0.00011 2.63500 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 2.63507 -0.00008 0.00000 -0.00001 -0.00001 2.63506 R5 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R6 2.08295 -0.00001 0.00000 0.00002 0.00002 2.08297 R7 2.81527 -0.00002 0.00000 -0.00002 -0.00002 2.81525 R8 2.08296 0.00000 0.00000 -0.00003 -0.00003 2.08293 R9 2.81523 0.00000 0.00000 0.00007 0.00007 2.81530 R10 4.10099 0.00014 0.00000 -0.00025 -0.00025 4.10073 R11 2.12410 0.00002 0.00000 -0.00002 -0.00002 2.12409 R12 2.12812 0.00000 0.00000 0.00003 0.00003 2.12815 R13 2.87632 0.00001 0.00000 0.00000 0.00000 2.87632 R14 4.56119 0.00002 0.00000 0.00599 0.00599 4.56717 R15 2.12412 0.00001 0.00000 -0.00001 -0.00001 2.12411 R16 2.12812 0.00000 0.00000 0.00001 0.00001 2.12812 R17 2.81217 -0.00002 0.00000 0.00007 0.00007 2.81224 R18 2.66488 -0.00013 0.00000 -0.00011 -0.00011 2.66477 R19 2.06466 -0.00002 0.00000 -0.00001 -0.00001 2.06465 R20 2.66386 -0.00003 0.00000 -0.00001 -0.00001 2.66384 R21 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R22 2.81229 0.00002 0.00000 0.00001 0.00001 2.81230 R23 2.66386 -0.00003 0.00000 -0.00006 -0.00006 2.66379 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 A1 2.06159 -0.00002 0.00000 -0.00008 -0.00008 2.06151 A2 2.10129 0.00001 0.00000 -0.00001 -0.00001 2.10128 A3 2.10774 0.00001 0.00000 0.00008 0.00008 2.10781 A4 2.06160 0.00003 0.00000 -0.00008 -0.00008 2.06152 A5 2.10126 -0.00001 0.00000 0.00000 0.00000 2.10125 A6 2.10776 -0.00002 0.00000 0.00004 0.00004 2.10780 A7 2.10284 -0.00001 0.00000 0.00000 0.00000 2.10284 A8 2.08908 0.00003 0.00000 0.00019 0.00019 2.08927 A9 2.02213 -0.00001 0.00000 0.00000 0.00000 2.02213 A10 2.10256 -0.00001 0.00000 0.00028 0.00028 2.10284 A11 2.08921 -0.00002 0.00000 -0.00024 -0.00024 2.08897 A12 1.61897 0.00006 0.00000 -0.00066 -0.00066 1.61831 A13 2.02212 0.00002 0.00000 0.00002 0.00002 2.02214 A14 1.70290 -0.00004 0.00000 -0.00039 -0.00039 1.70251 A15 1.74130 -0.00001 0.00000 0.00094 0.00094 1.74225 A16 1.92437 -0.00003 0.00000 0.00006 0.00006 1.92443 A17 1.87302 0.00003 0.00000 -0.00019 -0.00019 1.87283 A18 1.98129 -0.00003 0.00000 -0.00008 -0.00008 1.98121 A19 1.85503 -0.00002 0.00000 0.00005 0.00005 1.85508 A20 1.91974 0.00007 0.00000 0.00037 0.00037 1.92012 A21 1.90545 -0.00002 0.00000 -0.00022 -0.00022 1.90522 A22 1.86541 0.00005 0.00000 -0.00197 -0.00197 1.86344 A23 1.98136 0.00001 0.00000 -0.00008 -0.00008 1.98127 A24 1.92393 0.00002 0.00000 0.00015 0.00015 1.92408 A25 1.87315 -0.00003 0.00000 -0.00008 -0.00008 1.87307 A26 1.92012 0.00000 0.00000 0.00011 0.00011 1.92023 A27 1.90527 0.00000 0.00000 -0.00007 -0.00007 1.90521 A28 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85504 A29 1.86739 0.00003 0.00000 -0.00011 -0.00011 1.86727 A30 2.10214 -0.00002 0.00000 -0.00048 -0.00048 2.10166 A31 2.19911 -0.00001 0.00000 -0.00019 -0.00019 2.19893 A32 1.90323 0.00000 0.00000 0.00007 0.00007 1.90330 A33 2.35360 0.00000 0.00000 -0.00001 -0.00001 2.35359 A34 2.02635 -0.00001 0.00000 -0.00006 -0.00006 2.02629 A35 1.61212 -0.00001 0.00000 0.00005 0.00005 1.61217 A36 1.54020 0.00002 0.00000 -0.00126 -0.00126 1.53894 A37 1.55653 0.00000 0.00000 0.00104 0.00104 1.55757 A38 1.90334 0.00001 0.00000 -0.00003 -0.00003 1.90331 A39 2.35354 0.00001 0.00000 0.00001 0.00001 2.35354 A40 2.02631 -0.00002 0.00000 0.00002 0.00002 2.02633 A41 1.87501 0.00006 0.00000 0.00040 0.00040 1.87540 A42 1.73886 -0.00001 0.00000 -0.00092 -0.00092 1.73794 A43 1.56386 -0.00001 0.00000 0.00057 0.00057 1.56443 A44 1.86713 -0.00001 0.00000 0.00011 0.00011 1.86724 A45 2.19895 0.00000 0.00000 -0.00021 -0.00021 2.19874 A46 2.10147 -0.00001 0.00000 0.00001 0.00001 2.10149 A47 1.88353 -0.00003 0.00000 -0.00002 -0.00002 1.88351 D1 -0.00018 0.00001 0.00000 0.00004 0.00004 -0.00014 D2 -2.97335 0.00000 0.00000 0.00028 0.00028 -2.97307 D3 2.97305 0.00000 0.00000 -0.00004 -0.00004 2.97301 D4 -0.00012 -0.00001 0.00000 0.00020 0.00020 0.00008 D5 2.94929 -0.00002 0.00000 -0.00060 -0.00060 2.94870 D6 -0.59922 -0.00001 0.00000 -0.00007 -0.00007 -0.59928 D7 -0.02329 -0.00001 0.00000 -0.00050 -0.00050 -0.02379 D8 2.71138 0.00000 0.00000 0.00003 0.00003 2.71141 D9 -2.94964 -0.00002 0.00000 0.00080 0.00080 -2.94884 D10 0.59930 0.00000 0.00000 0.00065 0.00065 0.59995 D11 -1.19647 -0.00002 0.00000 -0.00001 -0.00001 -1.19648 D12 0.02287 -0.00001 0.00000 0.00055 0.00055 0.02343 D13 -2.71138 0.00001 0.00000 0.00040 0.00040 -2.71097 D14 1.77604 -0.00001 0.00000 -0.00026 -0.00026 1.77578 D15 0.57376 -0.00001 0.00000 -0.00071 -0.00071 0.57305 D16 2.73686 0.00001 0.00000 -0.00051 -0.00051 2.73634 D17 -1.53318 0.00000 0.00000 -0.00052 -0.00052 -1.53369 D18 -2.95658 0.00000 0.00000 -0.00021 -0.00021 -2.95679 D19 -0.79348 0.00002 0.00000 -0.00001 -0.00001 -0.79349 D20 1.21967 0.00001 0.00000 -0.00001 -0.00001 1.21966 D21 -2.73603 -0.00005 0.00000 -0.00187 -0.00187 -2.73791 D22 1.53389 -0.00003 0.00000 -0.00186 -0.00186 1.53203 D23 -0.57313 -0.00001 0.00000 -0.00140 -0.00140 -0.57453 D24 0.79478 -0.00003 0.00000 -0.00208 -0.00208 0.79270 D25 -1.21849 -0.00001 0.00000 -0.00206 -0.00206 -1.22055 D26 2.95767 0.00002 0.00000 -0.00160 -0.00160 2.95607 D27 -1.01013 0.00001 0.00000 -0.00215 -0.00215 -1.01228 D28 -3.02340 0.00003 0.00000 -0.00213 -0.00213 -3.02553 D29 1.15276 0.00006 0.00000 -0.00167 -0.00167 1.15109 D30 1.03361 0.00003 0.00000 0.00218 0.00218 1.03579 D31 2.97665 0.00003 0.00000 0.00205 0.00205 2.97869 D32 -1.19801 0.00002 0.00000 0.00209 0.00209 -1.19593 D33 -3.13367 0.00002 0.00000 0.00229 0.00229 -3.13139 D34 -1.19063 0.00002 0.00000 0.00216 0.00216 -1.18848 D35 0.91789 0.00001 0.00000 0.00220 0.00220 0.92009 D36 -1.07433 0.00003 0.00000 0.00243 0.00243 -1.07190 D37 0.86871 0.00003 0.00000 0.00230 0.00230 0.87101 D38 2.97723 0.00002 0.00000 0.00234 0.00234 2.97957 D39 0.74125 0.00000 0.00000 -0.00027 -0.00027 0.74098 D40 2.76581 0.00001 0.00000 -0.00044 -0.00044 2.76538 D41 -1.45682 0.00001 0.00000 -0.00048 -0.00048 -1.45730 D42 -0.00046 0.00003 0.00000 0.00138 0.00138 0.00091 D43 -2.16564 0.00001 0.00000 0.00116 0.00116 -2.16447 D44 2.08827 0.00000 0.00000 0.00117 0.00117 2.08945 D45 2.16495 0.00003 0.00000 0.00168 0.00168 2.16663 D46 -0.00022 0.00000 0.00000 0.00147 0.00147 0.00124 D47 -2.02950 0.00000 0.00000 0.00148 0.00148 -2.02802 D48 -2.08911 0.00003 0.00000 0.00182 0.00182 -2.08729 D49 2.02890 0.00001 0.00000 0.00161 0.00161 2.03051 D50 -0.00037 0.00000 0.00000 0.00161 0.00161 0.00124 D51 -0.07188 0.00002 0.00000 0.00130 0.00130 -0.07058 D52 1.83058 0.00003 0.00000 0.00122 0.00122 1.83180 D53 -2.42553 0.00001 0.00000 0.00124 0.00124 -2.42429 D54 -0.01059 0.00001 0.00000 0.00075 0.00075 -0.00984 D55 3.12785 0.00001 0.00000 0.00113 0.00113 3.12897 D56 -2.68429 0.00002 0.00000 0.00226 0.00225 -2.68204 D57 0.45414 0.00002 0.00000 0.00263 0.00263 0.45677 D58 1.85421 -0.00001 0.00000 -0.00145 -0.00145 1.85276 D59 0.00048 -0.00001 0.00000 -0.00062 -0.00062 -0.00014 D60 -2.63735 0.00002 0.00000 -0.00048 -0.00048 -2.63783 D61 -1.78873 -0.00003 0.00000 -0.00316 -0.00316 -1.79189 D62 2.64072 -0.00003 0.00000 -0.00233 -0.00233 2.63839 D63 0.00290 0.00000 0.00000 -0.00219 -0.00219 0.00071 D64 0.01670 0.00000 0.00000 -0.00056 -0.00056 0.01614 D65 -3.12240 0.00000 0.00000 -0.00086 -0.00086 -3.12326 D66 -0.38677 -0.00001 0.00000 -0.00112 -0.00112 -0.38789 D67 1.56246 0.00004 0.00000 -0.00102 -0.00102 1.56145 D68 -2.04911 0.00001 0.00000 -0.00123 -0.00123 -2.05034 D69 -1.93946 -0.00004 0.00000 0.00020 0.00020 -1.93926 D70 0.00978 0.00002 0.00000 0.00030 0.00030 0.01008 D71 2.68139 -0.00001 0.00000 0.00009 0.00009 2.68148 D72 1.20501 -0.00003 0.00000 0.00041 0.00041 1.20542 D73 -3.12894 0.00003 0.00000 0.00051 0.00051 -3.12843 D74 -0.45732 0.00000 0.00000 0.00030 0.00030 -0.45703 D75 -1.62036 -0.00001 0.00000 0.00055 0.00055 -1.61981 D76 -0.01640 -0.00001 0.00000 0.00017 0.00017 -0.01623 D77 3.12292 -0.00002 0.00000 0.00001 0.00001 3.12293 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.006597 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-5.465486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380253 -0.301385 -0.673111 2 6 0 2.122358 1.067656 -0.773542 3 6 0 1.594729 -1.055897 0.197499 4 6 0 1.094038 1.601299 0.002456 5 1 0 0.735654 2.628580 -0.174136 6 1 0 2.605701 1.668737 -1.557087 7 1 0 3.069070 -0.790776 -1.376600 8 1 0 1.637190 -2.157148 0.176984 9 6 0 0.827308 1.044070 1.358121 10 1 0 -0.231866 1.259999 1.666247 11 1 0 1.486567 1.598234 2.083749 12 6 0 1.107769 -0.447952 1.467410 13 1 0 0.190024 -0.986517 1.829538 14 1 0 1.902307 -0.618557 2.247043 15 6 0 -0.178515 -0.816478 -1.030940 16 6 0 -1.197454 -1.384722 -0.107078 17 6 0 -1.618726 0.849710 -0.270093 18 6 0 -0.439007 0.565719 -1.131698 19 8 0 -2.040563 -0.348035 0.341860 20 8 0 -2.265610 1.848383 0.001761 21 8 0 -1.445382 -2.501125 0.319403 22 1 0 0.279266 -1.441373 -1.801423 23 1 0 -0.218913 1.199163 -1.994276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 1.394380 2.393906 0.000000 4 C 2.393940 1.394414 2.710982 0.000000 5 H 3.396819 2.172261 3.801512 1.102239 0.000000 6 H 2.171088 1.099483 3.394741 2.172981 2.516133 7 H 1.099486 2.171109 2.172961 3.394786 4.310771 8 H 2.172247 3.396799 1.102260 3.801499 4.882545 9 C 2.889255 2.494333 2.519095 1.489790 2.206101 10 H 3.838448 3.395870 3.295003 2.154694 2.489200 11 H 3.465185 2.974871 3.257921 2.117987 2.592977 12 C 2.494499 2.889346 1.489766 2.519068 3.506877 13 H 3.395550 3.837911 2.154428 3.294276 4.169094 14 H 2.975959 3.466363 2.118136 3.258716 4.215102 15 C 2.634512 2.985000 2.170432 2.921120 3.665821 16 C 3.780740 4.180846 2.827928 3.765535 4.455108 17 C 4.180823 3.781094 3.765140 2.828120 2.952404 18 C 2.985029 2.634541 2.921042 2.170013 2.559716 19 O 4.536073 4.536321 3.706381 3.706861 4.102909 20 O 5.163429 4.523814 4.834809 3.368722 3.105999 21 O 4.523210 5.163283 3.368356 4.835183 5.595925 22 H 2.643257 3.278529 2.423783 3.629833 4.406912 23 H 3.279144 2.643678 3.630216 2.423323 2.503466 6 7 8 9 10 6 H 0.000000 7 H 2.509281 0.000000 8 H 4.310732 2.516124 0.000000 9 C 3.471502 3.983825 3.506963 0.000000 10 H 4.313784 4.935664 4.169912 1.124018 0.000000 11 H 3.809609 4.492851 4.214419 1.126169 1.800478 12 C 3.983936 3.471689 2.206091 1.522081 2.179737 13 H 4.935088 4.313530 2.489096 2.179828 2.291613 14 H 4.494205 3.810746 2.592816 2.170284 2.901895 15 C 3.768950 3.266030 2.559933 3.190757 3.404323 16 C 5.088234 4.490845 2.951701 3.485040 3.327400 17 C 4.491430 5.088319 4.454443 2.944816 2.416843 18 C 3.266168 3.769173 3.665685 2.834002 2.890229 19 O 5.409356 5.409018 4.101943 3.345957 2.758832 20 O 5.117807 6.109325 5.595250 3.471711 2.693106 21 O 6.109030 5.116836 3.104972 4.337334 4.175244 22 H 3.891630 2.895990 2.504074 4.057154 4.425314 23 H 2.896564 3.892585 4.407302 3.515281 3.661051 11 12 13 14 15 11 H 0.000000 12 C 2.170308 0.000000 13 H 2.902858 1.124031 0.000000 14 H 2.261342 1.126155 1.800450 0.000000 15 C 4.278390 2.834094 2.889129 3.887694 0.000000 16 C 4.571839 2.944589 2.415397 3.967041 1.488173 17 C 3.967834 3.483765 3.324418 4.570499 2.330082 18 C 3.887547 3.189891 3.402063 4.277867 1.410134 19 O 4.388938 3.344972 2.756150 4.387383 2.360348 20 O 4.298381 4.336008 4.172237 5.338410 3.538915 21 O 5.339849 3.471602 2.692415 4.297311 2.503281 22 H 5.078519 3.515476 3.660428 4.438622 1.092567 23 H 4.438267 4.056642 4.423345 5.078629 2.234381 16 17 18 19 20 16 C 0.000000 17 C 2.279634 0.000000 18 C 2.330087 1.488204 0.000000 19 O 1.409645 1.409618 2.360360 0.000000 20 O 3.406724 1.220537 2.503284 2.233957 0.000000 21 O 1.220538 3.406707 3.538929 2.233952 4.437555 22 H 2.248270 3.346104 2.234473 3.342254 4.533251 23 H 3.345970 2.248200 1.092581 3.342119 2.931658 21 22 23 21 O 0.000000 22 H 2.931790 0.000000 23 H 4.533152 2.694031 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 -2.305950 0.699188 -0.663218 2 6 0 -2.306432 -0.697547 -0.663770 3 6 0 -1.369881 1.355661 0.134977 4 6 0 -1.370685 -1.355321 0.133790 5 1 0 -1.212060 -2.441117 0.029796 6 1 0 -2.914864 -1.253307 -1.391646 7 1 0 -2.914049 1.255973 -1.390594 8 1 0 -1.210388 2.441427 0.031771 9 6 0 -0.966101 -0.761568 1.438873 10 1 0 0.044259 -1.147097 1.745398 11 1 0 -1.693848 -1.130896 2.214912 12 6 0 -0.964989 0.760513 1.439302 13 1 0 0.046284 1.144514 1.744777 14 1 0 -1.691228 1.130443 2.216446 15 6 0 0.292070 0.705159 -1.100152 16 6 0 1.424945 1.139695 -0.238507 17 6 0 1.424536 -1.139939 -0.238516 18 6 0 0.291719 -0.704975 -1.100075 19 8 0 2.076770 -0.000257 0.274067 20 8 0 1.885241 -2.218997 0.097781 21 8 0 1.885864 2.218558 0.098121 22 1 0 -0.066171 1.347231 -1.908304 23 1 0 -0.066325 -1.346800 -1.908530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199826 0.8811138 0.6755982 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5778505784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000520 0.000031 -0.000137 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197337378E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036973 0.000013517 0.000030872 2 6 0.000014281 0.000006213 -0.000005806 3 6 -0.000040717 -0.000017829 -0.000040321 4 6 -0.000022441 -0.000026778 -0.000002127 5 1 0.000007819 0.000010798 0.000007298 6 1 0.000003002 0.000006848 0.000002073 7 1 0.000002338 -0.000002825 0.000003398 8 1 0.000017539 0.000005986 0.000014112 9 6 0.000014654 -0.000002286 -0.000010896 10 1 0.000001404 0.000018207 -0.000024721 11 1 -0.000003555 -0.000007095 0.000008212 12 6 0.000014624 -0.000006276 -0.000013729 13 1 0.000009510 -0.000003354 0.000012067 14 1 0.000003769 0.000003451 -0.000000906 15 6 0.000007396 -0.000005163 0.000062607 16 6 -0.000018182 -0.000000691 -0.000020920 17 6 -0.000012574 -0.000001547 -0.000020349 18 6 -0.000025365 0.000014801 0.000004456 19 8 -0.000001297 -0.000005048 0.000003040 20 8 0.000004212 0.000001589 0.000007613 21 8 -0.000002226 -0.000004848 -0.000002407 22 1 -0.000009686 0.000004919 -0.000006603 23 1 -0.000001478 -0.000002588 -0.000006963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062607 RMS 0.000015783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049545 RMS 0.000012155 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 14 15 16 17 18 19 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 --- -0.11795 0.00171 0.00537 0.00693 0.00988 Eigenvalues --- 0.01129 0.01425 0.01593 0.01967 0.02060 Eigenvalues --- 0.02476 0.02628 0.02729 0.02930 0.03261 Eigenvalues --- 0.03509 0.03681 0.03741 0.04218 0.04715 Eigenvalues --- 0.04806 0.05141 0.05861 0.06329 0.07513 Eigenvalues --- 0.08529 0.09016 0.09638 0.10029 0.10505 Eigenvalues --- 0.10706 0.11384 0.11732 0.13397 0.15182 Eigenvalues --- 0.16373 0.17907 0.24401 0.28011 0.29902 Eigenvalues --- 0.31170 0.31547 0.31908 0.33039 0.33654 Eigenvalues --- 0.34742 0.35533 0.35854 0.36044 0.36601 Eigenvalues --- 0.37064 0.38177 0.40226 0.41507 0.42663 Eigenvalues --- 0.48576 0.50270 0.62372 0.68682 0.75867 Eigenvalues --- 0.87184 1.17584 1.18872 Eigenvectors required to have negative eigenvalues: R10 D6 D15 D62 D60 1 0.49569 0.19560 -0.19307 0.19263 -0.18587 D8 D56 D57 R18 D29 1 0.16812 -0.16643 -0.16261 -0.15687 0.15206 RFO step: Lambda0=3.578595753D-13 Lambda=-1.22542854D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034095 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00000 0.00000 0.00005 0.00005 2.63950 R2 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.63506 0.00002 0.00000 -0.00003 -0.00003 2.63503 R5 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.08297 -0.00001 0.00000 -0.00003 -0.00003 2.08294 R7 2.81525 0.00000 0.00000 -0.00002 -0.00002 2.81523 R8 2.08293 0.00001 0.00000 0.00001 0.00001 2.08294 R9 2.81530 -0.00002 0.00000 -0.00004 -0.00004 2.81525 R10 4.10073 0.00004 0.00000 0.00040 0.00040 4.10113 R11 2.12409 0.00001 0.00000 -0.00001 -0.00001 2.12407 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.87632 0.00002 0.00000 0.00000 0.00000 2.87632 R14 4.56717 -0.00001 0.00000 -0.00055 -0.00055 4.56662 R15 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R16 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R17 2.81224 0.00000 0.00000 -0.00002 -0.00002 2.81222 R18 2.66477 0.00001 0.00000 -0.00004 -0.00004 2.66473 R19 2.06465 0.00000 0.00000 0.00000 0.00000 2.06466 R20 2.66384 -0.00001 0.00000 0.00000 0.00000 2.66385 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.81230 -0.00001 0.00000 -0.00001 -0.00001 2.81229 R23 2.66379 0.00001 0.00000 0.00002 0.00002 2.66382 R24 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R25 2.06468 0.00000 0.00000 0.00000 0.00000 2.06468 A1 2.06151 0.00000 0.00000 0.00004 0.00004 2.06156 A2 2.10128 0.00000 0.00000 -0.00002 -0.00002 2.10127 A3 2.10781 0.00000 0.00000 -0.00003 -0.00003 2.10778 A4 2.06152 0.00002 0.00000 -0.00002 -0.00002 2.06150 A5 2.10125 0.00000 0.00000 0.00003 0.00003 2.10128 A6 2.10780 -0.00001 0.00000 0.00000 0.00000 2.10780 A7 2.10284 0.00001 0.00000 0.00002 0.00002 2.10286 A8 2.08927 -0.00002 0.00000 -0.00019 -0.00019 2.08908 A9 2.02213 0.00000 0.00000 0.00001 0.00001 2.02214 A10 2.10284 -0.00001 0.00000 0.00003 0.00003 2.10287 A11 2.08897 -0.00002 0.00000 0.00000 0.00000 2.08897 A12 1.61831 0.00005 0.00000 0.00011 0.00011 1.61842 A13 2.02214 0.00001 0.00000 -0.00004 -0.00004 2.02209 A14 1.70251 -0.00002 0.00000 0.00006 0.00006 1.70257 A15 1.74225 -0.00001 0.00000 -0.00012 -0.00012 1.74213 A16 1.92443 -0.00002 0.00000 -0.00015 -0.00015 1.92427 A17 1.87283 0.00001 0.00000 0.00009 0.00009 1.87292 A18 1.98121 0.00000 0.00000 0.00008 0.00008 1.98130 A19 1.85508 -0.00001 0.00000 -0.00002 -0.00002 1.85505 A20 1.92012 0.00003 0.00000 0.00007 0.00007 1.92019 A21 1.90522 -0.00002 0.00000 -0.00008 -0.00008 1.90515 A22 1.86344 0.00003 0.00000 0.00056 0.00056 1.86400 A23 1.98127 0.00001 0.00000 -0.00003 -0.00003 1.98124 A24 1.92408 0.00000 0.00000 0.00006 0.00006 1.92414 A25 1.87307 -0.00001 0.00000 -0.00003 -0.00003 1.87303 A26 1.92023 0.00000 0.00000 0.00008 0.00008 1.92031 A27 1.90521 -0.00001 0.00000 -0.00006 -0.00006 1.90514 A28 1.85504 0.00000 0.00000 -0.00002 -0.00002 1.85502 A29 1.86727 0.00001 0.00000 0.00001 0.00001 1.86729 A30 2.10166 -0.00001 0.00000 0.00002 0.00002 2.10169 A31 2.19893 -0.00001 0.00000 -0.00008 -0.00008 2.19884 A32 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90329 A33 2.35359 0.00000 0.00000 0.00000 0.00000 2.35360 A34 2.02629 0.00000 0.00000 0.00001 0.00001 2.02630 A35 1.61217 -0.00002 0.00000 -0.00020 -0.00020 1.61197 A36 1.53894 0.00001 0.00000 -0.00038 -0.00038 1.53856 A37 1.55757 0.00001 0.00000 0.00040 0.00040 1.55798 A38 1.90331 0.00001 0.00000 -0.00002 -0.00002 1.90329 A39 2.35354 0.00000 0.00000 0.00002 0.00002 2.35356 A40 2.02633 -0.00001 0.00000 0.00001 0.00001 2.02634 A41 1.87540 0.00001 0.00000 -0.00021 -0.00021 1.87520 A42 1.73794 0.00001 0.00000 0.00008 0.00008 1.73802 A43 1.56443 -0.00001 0.00000 -0.00006 -0.00006 1.56437 A44 1.86724 -0.00001 0.00000 0.00001 0.00001 1.86725 A45 2.19874 0.00001 0.00000 -0.00003 -0.00003 2.19871 A46 2.10149 0.00000 0.00000 0.00012 0.00012 2.10161 A47 1.88351 0.00000 0.00000 0.00001 0.00001 1.88352 D1 -0.00014 0.00001 0.00000 0.00003 0.00003 -0.00011 D2 -2.97307 0.00000 0.00000 -0.00006 -0.00006 -2.97312 D3 2.97301 0.00001 0.00000 0.00001 0.00001 2.97302 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 2.94870 0.00001 0.00000 0.00012 0.00012 2.94882 D6 -0.59928 -0.00001 0.00000 -0.00031 -0.00031 -0.59959 D7 -0.02379 0.00001 0.00000 0.00014 0.00014 -0.02365 D8 2.71141 -0.00001 0.00000 -0.00029 -0.00029 2.71113 D9 -2.94884 -0.00002 0.00000 -0.00018 -0.00018 -2.94901 D10 0.59995 0.00000 0.00000 -0.00011 -0.00011 0.59984 D11 -1.19648 -0.00001 0.00000 -0.00004 -0.00004 -1.19652 D12 0.02343 -0.00001 0.00000 -0.00008 -0.00008 0.02334 D13 -2.71097 0.00002 0.00000 -0.00002 -0.00002 -2.71099 D14 1.77578 0.00000 0.00000 0.00006 0.00006 1.77584 D15 0.57305 0.00000 0.00000 0.00064 0.00064 0.57369 D16 2.73634 0.00002 0.00000 0.00078 0.00078 2.73712 D17 -1.53369 0.00001 0.00000 0.00077 0.00077 -1.53293 D18 -2.95679 -0.00002 0.00000 0.00024 0.00024 -2.95654 D19 -0.79349 0.00000 0.00000 0.00037 0.00037 -0.79312 D20 1.21966 -0.00001 0.00000 0.00036 0.00036 1.22002 D21 -2.73791 -0.00003 0.00000 0.00042 0.00042 -2.73749 D22 1.53203 -0.00002 0.00000 0.00047 0.00047 1.53251 D23 -0.57453 -0.00001 0.00000 0.00046 0.00046 -0.57407 D24 0.79270 -0.00001 0.00000 0.00046 0.00046 0.79316 D25 -1.22055 0.00000 0.00000 0.00052 0.00052 -1.22003 D26 2.95607 0.00002 0.00000 0.00050 0.00050 2.95657 D27 -1.01228 0.00001 0.00000 0.00048 0.00048 -1.01181 D28 -3.02553 0.00003 0.00000 0.00053 0.00053 -3.02500 D29 1.15109 0.00004 0.00000 0.00051 0.00051 1.15161 D30 1.03579 0.00001 0.00000 0.00018 0.00018 1.03597 D31 2.97869 0.00001 0.00000 0.00017 0.00017 2.97886 D32 -1.19593 0.00000 0.00000 0.00029 0.00029 -1.19564 D33 -3.13139 0.00001 0.00000 0.00024 0.00024 -3.13114 D34 -1.18848 0.00001 0.00000 0.00023 0.00023 -1.18825 D35 0.92009 0.00000 0.00000 0.00034 0.00034 0.92043 D36 -1.07190 0.00002 0.00000 0.00018 0.00018 -1.07172 D37 0.87101 0.00001 0.00000 0.00016 0.00016 0.87117 D38 2.97957 0.00001 0.00000 0.00028 0.00028 2.97985 D39 0.74098 0.00000 0.00000 -0.00031 -0.00031 0.74067 D40 2.76538 0.00000 0.00000 -0.00029 -0.00029 2.76509 D41 -1.45730 0.00000 0.00000 -0.00035 -0.00035 -1.45766 D42 0.00091 0.00001 0.00000 -0.00070 -0.00070 0.00022 D43 -2.16447 0.00000 0.00000 -0.00082 -0.00082 -2.16529 D44 2.08945 0.00000 0.00000 -0.00081 -0.00081 2.08864 D45 2.16663 0.00001 0.00000 -0.00078 -0.00078 2.16585 D46 0.00124 -0.00001 0.00000 -0.00090 -0.00090 0.00034 D47 -2.02802 0.00000 0.00000 -0.00089 -0.00089 -2.02891 D48 -2.08729 0.00001 0.00000 -0.00081 -0.00081 -2.08810 D49 2.03051 -0.00001 0.00000 -0.00093 -0.00093 2.02958 D50 0.00124 0.00000 0.00000 -0.00092 -0.00092 0.00032 D51 -0.07058 0.00000 0.00000 0.00040 0.00040 -0.07019 D52 1.83180 0.00001 0.00000 0.00036 0.00036 1.83217 D53 -2.42429 0.00000 0.00000 0.00037 0.00037 -2.42393 D54 -0.00984 -0.00001 0.00000 -0.00006 -0.00006 -0.00990 D55 3.12897 -0.00001 0.00000 -0.00023 -0.00023 3.12874 D56 -2.68204 0.00001 0.00000 0.00006 0.00006 -2.68198 D57 0.45677 0.00001 0.00000 -0.00012 -0.00012 0.45666 D58 1.85276 0.00002 0.00000 0.00000 0.00000 1.85276 D59 -0.00014 0.00001 0.00000 -0.00001 -0.00001 -0.00015 D60 -2.63783 0.00002 0.00000 -0.00026 -0.00026 -2.63809 D61 -1.79189 0.00001 0.00000 -0.00008 -0.00008 -1.79198 D62 2.63839 -0.00001 0.00000 -0.00009 -0.00009 2.63830 D63 0.00071 0.00000 0.00000 -0.00035 -0.00035 0.00036 D64 0.01614 0.00001 0.00000 0.00011 0.00011 0.01625 D65 -3.12326 0.00001 0.00000 0.00024 0.00024 -3.12301 D66 -0.38789 0.00000 0.00000 -0.00021 -0.00021 -0.38809 D67 1.56145 0.00001 0.00000 -0.00040 -0.00040 1.56105 D68 -2.05034 0.00000 0.00000 -0.00021 -0.00021 -2.05055 D69 -1.93926 -0.00001 0.00000 0.00026 0.00026 -1.93899 D70 0.01008 0.00000 0.00000 0.00007 0.00007 0.01015 D71 2.68148 0.00000 0.00000 0.00026 0.00026 2.68174 D72 1.20542 -0.00001 0.00000 0.00017 0.00017 1.20559 D73 -3.12843 0.00000 0.00000 -0.00002 -0.00002 -3.12845 D74 -0.45703 -0.00001 0.00000 0.00017 0.00017 -0.45686 D75 -1.61981 0.00001 0.00000 0.00023 0.00023 -1.61958 D76 -0.01623 -0.00001 0.00000 -0.00011 -0.00011 -0.01634 D77 3.12293 0.00000 0.00000 -0.00004 -0.00004 3.12289 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-6.127157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,8) 1.1023 -DE/DX = 0.0 ! ! R7 R(3,12) 1.4898 -DE/DX = 0.0 ! ! R8 R(4,5) 1.1022 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4898 -DE/DX = 0.0 ! ! R10 R(4,18) 2.17 -DE/DX = 0.0 ! ! R11 R(9,10) 1.124 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R14 R(10,17) 2.4168 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,18) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,22) 1.0926 -DE/DX = 0.0 ! ! R20 R(16,19) 1.4096 -DE/DX = 0.0 ! ! R21 R(16,21) 1.2205 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,19) 1.4096 -DE/DX = 0.0 ! ! R24 R(17,20) 1.2205 -DE/DX = 0.0 ! ! R25 R(18,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3946 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.7688 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.1163 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3929 -DE/DX = 0.0 ! ! A6 A(4,2,6) 120.7681 -DE/DX = 0.0 ! ! A7 A(1,3,8) 120.4836 -DE/DX = 0.0 ! ! A8 A(1,3,12) 119.7063 -DE/DX = 0.0 ! ! A9 A(8,3,12) 115.8594 -DE/DX = 0.0 ! ! A10 A(2,4,5) 120.4838 -DE/DX = 0.0 ! ! A11 A(2,4,9) 119.6891 -DE/DX = 0.0 ! ! A12 A(2,4,18) 92.7225 -DE/DX = 0.0 ! ! A13 A(5,4,9) 115.8598 -DE/DX = 0.0 ! ! A14 A(5,4,18) 97.5466 -DE/DX = 0.0 ! ! A15 A(9,4,18) 99.8235 -DE/DX = 0.0 ! ! A16 A(4,9,10) 110.2615 -DE/DX = 0.0 ! ! A17 A(4,9,11) 107.3053 -DE/DX = 0.0 ! ! A18 A(4,9,12) 113.5152 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.2881 -DE/DX = 0.0 ! ! A20 A(10,9,12) 110.0146 -DE/DX = 0.0 ! ! A21 A(11,9,12) 109.1613 -DE/DX = 0.0 ! ! A22 A(9,10,17) 106.7674 -DE/DX = 0.0 ! ! A23 A(3,12,9) 113.5185 -DE/DX = 0.0 ! ! A24 A(3,12,13) 110.2416 -DE/DX = 0.0 ! ! A25 A(3,12,14) 107.319 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.0209 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.1603 -DE/DX = 0.0 ! ! A28 A(13,12,14) 106.2857 -DE/DX = 0.0 ! ! A29 A(16,15,18) 106.9868 -DE/DX = 0.0 ! ! A30 A(16,15,22) 120.4165 -DE/DX = 0.0 ! ! A31 A(18,15,22) 125.9892 -DE/DX = 0.0 ! ! A32 A(15,16,19) 109.0511 -DE/DX = 0.0 ! ! A33 A(15,16,21) 134.851 -DE/DX = 0.0 ! ! A34 A(19,16,21) 116.0978 -DE/DX = 0.0 ! ! A35 A(10,17,18) 92.3706 -DE/DX = 0.0 ! ! A36 A(10,17,19) 88.175 -DE/DX = 0.0 ! ! A37 A(10,17,20) 89.2423 -DE/DX = 0.0 ! ! A38 A(18,17,19) 109.0516 -DE/DX = 0.0 ! ! A39 A(18,17,20) 134.8481 -DE/DX = 0.0 ! ! A40 A(19,17,20) 116.1001 -DE/DX = 0.0 ! ! A41 A(4,18,15) 107.4527 -DE/DX = 0.0 ! ! A42 A(4,18,17) 99.5768 -DE/DX = 0.0 ! ! A43 A(4,18,23) 89.6351 -DE/DX = 0.0 ! ! A44 A(15,18,17) 106.9847 -DE/DX = 0.0 ! ! A45 A(15,18,23) 125.9784 -DE/DX = 0.0 ! ! A46 A(17,18,23) 120.4064 -DE/DX = 0.0 ! ! A47 A(16,19,17) 107.9172 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0081 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -170.3441 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) 170.3407 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) 0.0047 -DE/DX = 0.0 ! ! D5 D(2,1,3,8) 168.9478 -DE/DX = 0.0 ! ! D6 D(2,1,3,12) -34.3364 -DE/DX = 0.0 ! ! D7 D(7,1,3,8) -1.3633 -DE/DX = 0.0 ! ! D8 D(7,1,3,12) 155.3524 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -168.956 -DE/DX = 0.0 ! ! D10 D(1,2,4,9) 34.3746 -DE/DX = 0.0 ! ! D11 D(1,2,4,18) -68.5535 -DE/DX = 0.0 ! ! D12 D(6,2,4,5) 1.3422 -DE/DX = 0.0 ! ! D13 D(6,2,4,9) -155.3272 -DE/DX = 0.0 ! ! D14 D(6,2,4,18) 101.7447 -DE/DX = 0.0 ! ! D15 D(1,3,12,9) 32.8332 -DE/DX = 0.0 ! ! D16 D(1,3,12,13) 156.7808 -DE/DX = 0.0 ! ! D17 D(1,3,12,14) -87.8742 -DE/DX = 0.0 ! ! D18 D(8,3,12,9) -169.4113 -DE/DX = 0.0 ! ! D19 D(8,3,12,13) -45.4637 -DE/DX = 0.0 ! ! D20 D(8,3,12,14) 69.8813 -DE/DX = 0.0 ! ! D21 D(2,4,9,10) -156.8705 -DE/DX = 0.0 ! ! D22 D(2,4,9,11) 87.7789 -DE/DX = 0.0 ! ! D23 D(2,4,9,12) -32.9182 -DE/DX = 0.0 ! ! D24 D(5,4,9,10) 45.4181 -DE/DX = 0.0 ! ! D25 D(5,4,9,11) -69.9325 -DE/DX = 0.0 ! ! D26 D(5,4,9,12) 169.3704 -DE/DX = 0.0 ! ! D27 D(18,4,9,10) -57.9995 -DE/DX = 0.0 ! ! D28 D(18,4,9,11) -173.35 -DE/DX = 0.0 ! ! D29 D(18,4,9,12) 65.9529 -DE/DX = 0.0 ! ! D30 D(2,4,18,15) 59.3461 -DE/DX = 0.0 ! ! D31 D(2,4,18,17) 170.6666 -DE/DX = 0.0 ! ! D32 D(2,4,18,23) -68.5216 -DE/DX = 0.0 ! ! D33 D(5,4,18,15) -179.4152 -DE/DX = 0.0 ! ! D34 D(5,4,18,17) -68.0946 -DE/DX = 0.0 ! ! D35 D(5,4,18,23) 52.7171 -DE/DX = 0.0 ! ! D36 D(9,4,18,15) -61.4154 -DE/DX = 0.0 ! ! D37 D(9,4,18,17) 49.9051 -DE/DX = 0.0 ! ! D38 D(9,4,18,23) 170.7169 -DE/DX = 0.0 ! ! D39 D(4,9,10,17) 42.455 -DE/DX = 0.0 ! ! D40 D(11,9,10,17) 158.4444 -DE/DX = 0.0 ! ! D41 D(12,9,10,17) -83.4974 -DE/DX = 0.0 ! ! D42 D(4,9,12,3) 0.0524 -DE/DX = 0.0 ! ! D43 D(4,9,12,13) -124.0152 -DE/DX = 0.0 ! ! D44 D(4,9,12,14) 119.7164 -DE/DX = 0.0 ! ! D45 D(10,9,12,3) 124.1389 -DE/DX = 0.0 ! ! D46 D(10,9,12,13) 0.0713 -DE/DX = 0.0 ! ! D47 D(10,9,12,14) -116.1971 -DE/DX = 0.0 ! ! D48 D(11,9,12,3) -119.5929 -DE/DX = 0.0 ! ! D49 D(11,9,12,13) 116.3395 -DE/DX = 0.0 ! ! D50 D(11,9,12,14) 0.0711 -DE/DX = 0.0 ! ! D51 D(9,10,17,18) -4.0441 -DE/DX = 0.0 ! ! D52 D(9,10,17,19) 104.9546 -DE/DX = 0.0 ! ! D53 D(9,10,17,20) -138.9017 -DE/DX = 0.0 ! ! D54 D(18,15,16,19) -0.5636 -DE/DX = 0.0 ! ! D55 D(18,15,16,21) 179.277 -DE/DX = 0.0 ! ! D56 D(22,15,16,19) -153.6694 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) 26.1712 -DE/DX = 0.0 ! ! D58 D(16,15,18,4) 106.1553 -DE/DX = 0.0 ! ! D59 D(16,15,18,17) -0.0082 -DE/DX = 0.0 ! ! D60 D(16,15,18,23) -151.1363 -DE/DX = 0.0 ! ! D61 D(22,15,18,4) -102.6679 -DE/DX = 0.0 ! ! D62 D(22,15,18,17) 151.1686 -DE/DX = 0.0 ! ! D63 D(22,15,18,23) 0.0405 -DE/DX = 0.0 ! ! D64 D(15,16,19,17) 0.9248 -DE/DX = 0.0 ! ! D65 D(21,16,19,17) -178.9494 -DE/DX = 0.0 ! ! D66 D(10,17,18,4) -22.2243 -DE/DX = 0.0 ! ! D67 D(10,17,18,15) 89.4643 -DE/DX = 0.0 ! ! D68 D(10,17,18,23) -117.4757 -DE/DX = 0.0 ! ! D69 D(19,17,18,4) -111.1112 -DE/DX = 0.0 ! ! D70 D(19,17,18,15) 0.5774 -DE/DX = 0.0 ! ! D71 D(19,17,18,23) 153.6374 -DE/DX = 0.0 ! ! D72 D(20,17,18,4) 69.0656 -DE/DX = 0.0 ! ! D73 D(20,17,18,15) -179.2458 -DE/DX = 0.0 ! ! D74 D(20,17,18,23) -26.1858 -DE/DX = 0.0 ! ! D75 D(10,17,19,16) -92.8083 -DE/DX = 0.0 ! ! D76 D(18,17,19,16) -0.9299 -DE/DX = 0.0 ! ! D77 D(20,17,19,16) 178.9305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.380253 -0.301385 -0.673111 2 6 0 2.122358 1.067656 -0.773542 3 6 0 1.594729 -1.055897 0.197499 4 6 0 1.094038 1.601299 0.002456 5 1 0 0.735654 2.628580 -0.174136 6 1 0 2.605701 1.668737 -1.557087 7 1 0 3.069070 -0.790776 -1.376600 8 1 0 1.637190 -2.157148 0.176984 9 6 0 0.827308 1.044070 1.358121 10 1 0 -0.231866 1.259999 1.666247 11 1 0 1.486567 1.598234 2.083749 12 6 0 1.107769 -0.447952 1.467410 13 1 0 0.190024 -0.986517 1.829538 14 1 0 1.902307 -0.618557 2.247043 15 6 0 -0.178515 -0.816478 -1.030940 16 6 0 -1.197454 -1.384722 -0.107078 17 6 0 -1.618726 0.849710 -0.270093 18 6 0 -0.439007 0.565719 -1.131698 19 8 0 -2.040563 -0.348035 0.341860 20 8 0 -2.265610 1.848383 0.001761 21 8 0 -1.445382 -2.501125 0.319403 22 1 0 0.279266 -1.441373 -1.801423 23 1 0 -0.218913 1.199163 -1.994276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 1.394380 2.393906 0.000000 4 C 2.393940 1.394414 2.710982 0.000000 5 H 3.396819 2.172261 3.801512 1.102239 0.000000 6 H 2.171088 1.099483 3.394741 2.172981 2.516133 7 H 1.099486 2.171109 2.172961 3.394786 4.310771 8 H 2.172247 3.396799 1.102260 3.801499 4.882545 9 C 2.889255 2.494333 2.519095 1.489790 2.206101 10 H 3.838448 3.395870 3.295003 2.154694 2.489200 11 H 3.465185 2.974871 3.257921 2.117987 2.592977 12 C 2.494499 2.889346 1.489766 2.519068 3.506877 13 H 3.395550 3.837911 2.154428 3.294276 4.169094 14 H 2.975959 3.466363 2.118136 3.258716 4.215102 15 C 2.634512 2.985000 2.170432 2.921120 3.665821 16 C 3.780740 4.180846 2.827928 3.765535 4.455108 17 C 4.180823 3.781094 3.765140 2.828120 2.952404 18 C 2.985029 2.634541 2.921042 2.170013 2.559716 19 O 4.536073 4.536321 3.706381 3.706861 4.102909 20 O 5.163429 4.523814 4.834809 3.368722 3.105999 21 O 4.523210 5.163283 3.368356 4.835183 5.595925 22 H 2.643257 3.278529 2.423783 3.629833 4.406912 23 H 3.279144 2.643678 3.630216 2.423323 2.503466 6 7 8 9 10 6 H 0.000000 7 H 2.509281 0.000000 8 H 4.310732 2.516124 0.000000 9 C 3.471502 3.983825 3.506963 0.000000 10 H 4.313784 4.935664 4.169912 1.124018 0.000000 11 H 3.809609 4.492851 4.214419 1.126169 1.800478 12 C 3.983936 3.471689 2.206091 1.522081 2.179737 13 H 4.935088 4.313530 2.489096 2.179828 2.291613 14 H 4.494205 3.810746 2.592816 2.170284 2.901895 15 C 3.768950 3.266030 2.559933 3.190757 3.404323 16 C 5.088234 4.490845 2.951701 3.485040 3.327400 17 C 4.491430 5.088319 4.454443 2.944816 2.416843 18 C 3.266168 3.769173 3.665685 2.834002 2.890229 19 O 5.409356 5.409018 4.101943 3.345957 2.758832 20 O 5.117807 6.109325 5.595250 3.471711 2.693106 21 O 6.109030 5.116836 3.104972 4.337334 4.175244 22 H 3.891630 2.895990 2.504074 4.057154 4.425314 23 H 2.896564 3.892585 4.407302 3.515281 3.661051 11 12 13 14 15 11 H 0.000000 12 C 2.170308 0.000000 13 H 2.902858 1.124031 0.000000 14 H 2.261342 1.126155 1.800450 0.000000 15 C 4.278390 2.834094 2.889129 3.887694 0.000000 16 C 4.571839 2.944589 2.415397 3.967041 1.488173 17 C 3.967834 3.483765 3.324418 4.570499 2.330082 18 C 3.887547 3.189891 3.402063 4.277867 1.410134 19 O 4.388938 3.344972 2.756150 4.387383 2.360348 20 O 4.298381 4.336008 4.172237 5.338410 3.538915 21 O 5.339849 3.471602 2.692415 4.297311 2.503281 22 H 5.078519 3.515476 3.660428 4.438622 1.092567 23 H 4.438267 4.056642 4.423345 5.078629 2.234381 16 17 18 19 20 16 C 0.000000 17 C 2.279634 0.000000 18 C 2.330087 1.488204 0.000000 19 O 1.409645 1.409618 2.360360 0.000000 20 O 3.406724 1.220537 2.503284 2.233957 0.000000 21 O 1.220538 3.406707 3.538929 2.233952 4.437555 22 H 2.248270 3.346104 2.234473 3.342254 4.533251 23 H 3.345970 2.248200 1.092581 3.342119 2.931658 21 22 23 21 O 0.000000 22 H 2.931790 0.000000 23 H 4.533152 2.694031 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 -2.305950 0.699188 -0.663218 2 6 0 -2.306432 -0.697547 -0.663770 3 6 0 -1.369881 1.355661 0.134977 4 6 0 -1.370685 -1.355321 0.133790 5 1 0 -1.212060 -2.441117 0.029796 6 1 0 -2.914864 -1.253307 -1.391646 7 1 0 -2.914049 1.255973 -1.390594 8 1 0 -1.210388 2.441427 0.031771 9 6 0 -0.966101 -0.761568 1.438873 10 1 0 0.044259 -1.147097 1.745398 11 1 0 -1.693848 -1.130896 2.214912 12 6 0 -0.964989 0.760513 1.439302 13 1 0 0.046284 1.144514 1.744777 14 1 0 -1.691228 1.130443 2.216446 15 6 0 0.292070 0.705159 -1.100152 16 6 0 1.424945 1.139695 -0.238507 17 6 0 1.424536 -1.139939 -0.238516 18 6 0 0.291719 -0.704975 -1.100075 19 8 0 2.076770 -0.000257 0.274067 20 8 0 1.885241 -2.218997 0.097781 21 8 0 1.885864 2.218558 0.098121 22 1 0 -0.066171 1.347231 -1.908304 23 1 0 -0.066325 -1.346800 -1.908530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199826 0.8811138 0.6755982 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89236 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67969 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59050 -0.58327 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36667 -0.34276 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03386 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148977 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861881 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897063 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677290 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205158 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264541 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263284 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263294 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829365 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829399 Mulliken charges: 1 1 C -0.148990 2 C -0.148977 3 C -0.080637 4 C -0.080661 5 H 0.138119 6 H 0.140076 7 H 0.140087 8 H 0.138134 9 C -0.151530 10 H 0.107530 11 H 0.102897 12 C -0.151551 13 H 0.107513 14 H 0.102937 15 C -0.205312 16 C 0.322710 17 C 0.322697 18 C -0.205158 19 O -0.264541 20 O -0.263284 21 O -0.263294 22 H 0.170635 23 H 0.170601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008903 2 C -0.008901 3 C 0.057498 4 C 0.057457 9 C 0.058897 12 C 0.058899 15 C -0.034677 16 C 0.322710 17 C 0.322697 18 C -0.034558 19 O -0.264541 20 O -0.263284 21 O -0.263294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0009 Z= -1.7782 Tot= 5.5636 N-N= 4.705778505784D+02 E-N=-8.433067839254D+02 KE=-4.715083772753D+01 1\1\GINC-CX1-1-11-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\04-Dec-2015\0\\# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\Title Card Requir ed\\0,1\C,2.3802530652,-0.3013853958,-0.6731112835\C,2.1223575327,1.06 76555761,-0.7735421982\C,1.5947294278,-1.055896931,0.1974986934\C,1.09 40380346,1.6012990241,0.0024563842\H,0.7356537524,2.628579885,-0.17413 58764\H,2.6057011508,1.6687374202,-1.5570865445\H,3.069070405,-0.79077 60044,-1.3766004776\H,1.6371897405,-2.1571477115,0.1769841544\C,0.8273 084004,1.0440702581,1.3581207515\H,-0.2318660315,1.2599989953,1.666246 5619\H,1.4865667513,1.598233821,2.0837493287\C,1.1077692473,-0.4479515 434,1.467409693\H,0.1900241176,-0.9865167105,1.8295375168\H,1.90230715 36,-0.618556876,2.247042928\C,-0.1785146985,-0.8164779064,-1.030939738 1\C,-1.1974536287,-1.3847217704,-0.1070783283\C,-1.6187264475,0.849709 9429,-0.2700926739\C,-0.4390070216,0.5657192378,-1.13169752\O,-2.04056 26957,-0.3480345813,0.3418601941\O,-2.2656099369,1.8483829937,0.001760 8707\O,-1.4453822575,-2.5011252521,0.3194033701\H,0.2792662495,-1.4413 731942,-1.8014234938\H,-0.2189133107,1.1991627227,-1.9942763124\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-0.0504197\RMSD=8.824e-09\RMSF=1.578e -05\Dipole=2.0268052,0.3267781,-0.7592332\PG=C01 [X(C10H10O3)]\\@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 32.6 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 4 06:24:45 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3802530652,-0.3013853958,-0.6731112835 C,0,2.1223575327,1.0676555761,-0.7735421982 C,0,1.5947294278,-1.055896931,0.1974986934 C,0,1.0940380346,1.6012990241,0.0024563842 H,0,0.7356537524,2.628579885,-0.1741358764 H,0,2.6057011508,1.6687374202,-1.5570865445 H,0,3.069070405,-0.7907760044,-1.3766004776 H,0,1.6371897405,-2.1571477115,0.1769841544 C,0,0.8273084004,1.0440702581,1.3581207515 H,0,-0.2318660315,1.2599989953,1.6662465619 H,0,1.4865667513,1.598233821,2.0837493287 C,0,1.1077692473,-0.4479515434,1.467409693 H,0,0.1900241176,-0.9865167105,1.8295375168 H,0,1.9023071536,-0.618556876,2.247042928 C,0,-0.1785146985,-0.8164779064,-1.0309397381 C,0,-1.1974536287,-1.3847217704,-0.1070783283 C,0,-1.6187264475,0.8497099429,-0.2700926739 C,0,-0.4390070216,0.5657192378,-1.13169752 O,0,-2.0405626957,-0.3480345813,0.3418601941 O,0,-2.2656099369,1.8483829937,0.0017608707 O,0,-1.4453822575,-2.5011252521,0.3194033701 H,0,0.2792662495,-1.4413731942,-1.8014234938 H,0,-0.2189133107,1.1991627227,-1.9942763124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(4,18) 2.17 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.4168 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(16,21) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,19) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1159 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3946 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.7688 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.1163 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3929 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 120.7681 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 120.4836 calculate D2E/DX2 analytically ! ! A8 A(1,3,12) 119.7063 calculate D2E/DX2 analytically ! ! A9 A(8,3,12) 115.8594 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 120.4838 calculate D2E/DX2 analytically ! ! A11 A(2,4,9) 119.6891 calculate D2E/DX2 analytically ! ! A12 A(2,4,18) 92.7225 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 115.8598 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 97.5466 calculate D2E/DX2 analytically ! ! A15 A(9,4,18) 99.8235 calculate D2E/DX2 analytically ! ! A16 A(4,9,10) 110.2615 calculate D2E/DX2 analytically ! ! A17 A(4,9,11) 107.3053 calculate D2E/DX2 analytically ! ! A18 A(4,9,12) 113.5152 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 106.2881 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 110.0146 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 109.1613 calculate D2E/DX2 analytically ! ! A22 A(9,10,17) 106.7674 calculate D2E/DX2 analytically ! ! A23 A(3,12,9) 113.5185 calculate D2E/DX2 analytically ! ! A24 A(3,12,13) 110.2416 calculate D2E/DX2 analytically ! ! A25 A(3,12,14) 107.319 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.0209 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.1603 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 106.2857 calculate D2E/DX2 analytically ! ! A29 A(16,15,18) 106.9868 calculate D2E/DX2 analytically ! ! A30 A(16,15,22) 120.4165 calculate D2E/DX2 analytically ! ! A31 A(18,15,22) 125.9892 calculate D2E/DX2 analytically ! ! A32 A(15,16,19) 109.0511 calculate D2E/DX2 analytically ! ! A33 A(15,16,21) 134.851 calculate D2E/DX2 analytically ! ! A34 A(19,16,21) 116.0978 calculate D2E/DX2 analytically ! ! A35 A(10,17,18) 92.3706 calculate D2E/DX2 analytically ! ! A36 A(10,17,19) 88.175 calculate D2E/DX2 analytically ! ! A37 A(10,17,20) 89.2423 calculate D2E/DX2 analytically ! ! A38 A(18,17,19) 109.0516 calculate D2E/DX2 analytically ! ! A39 A(18,17,20) 134.8481 calculate D2E/DX2 analytically ! ! A40 A(19,17,20) 116.1001 calculate D2E/DX2 analytically ! ! A41 A(4,18,15) 107.4527 calculate D2E/DX2 analytically ! ! A42 A(4,18,17) 99.5768 calculate D2E/DX2 analytically ! ! A43 A(4,18,23) 89.6351 calculate D2E/DX2 analytically ! ! A44 A(15,18,17) 106.9847 calculate D2E/DX2 analytically ! ! A45 A(15,18,23) 125.9784 calculate D2E/DX2 analytically ! ! A46 A(17,18,23) 120.4064 calculate D2E/DX2 analytically ! ! A47 A(16,19,17) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0081 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -170.3441 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,4) 170.3407 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,6) 0.0047 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,8) 168.9478 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,12) -34.3364 calculate D2E/DX2 analytically ! ! D7 D(7,1,3,8) -1.3633 calculate D2E/DX2 analytically ! ! D8 D(7,1,3,12) 155.3524 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -168.956 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,9) 34.3746 calculate D2E/DX2 analytically ! ! D11 D(1,2,4,18) -68.5535 calculate D2E/DX2 analytically ! ! D12 D(6,2,4,5) 1.3422 calculate D2E/DX2 analytically ! ! D13 D(6,2,4,9) -155.3272 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,18) 101.7447 calculate D2E/DX2 analytically ! ! D15 D(1,3,12,9) 32.8332 calculate D2E/DX2 analytically ! ! D16 D(1,3,12,13) 156.7808 calculate D2E/DX2 analytically ! ! D17 D(1,3,12,14) -87.8742 calculate D2E/DX2 analytically ! ! D18 D(8,3,12,9) -169.4113 calculate D2E/DX2 analytically ! ! D19 D(8,3,12,13) -45.4637 calculate D2E/DX2 analytically ! ! D20 D(8,3,12,14) 69.8813 calculate D2E/DX2 analytically ! ! D21 D(2,4,9,10) -156.8705 calculate D2E/DX2 analytically ! ! D22 D(2,4,9,11) 87.7789 calculate D2E/DX2 analytically ! ! D23 D(2,4,9,12) -32.9182 calculate D2E/DX2 analytically ! ! D24 D(5,4,9,10) 45.4181 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,11) -69.9325 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,12) 169.3704 calculate D2E/DX2 analytically ! ! D27 D(18,4,9,10) -57.9995 calculate D2E/DX2 analytically ! ! D28 D(18,4,9,11) -173.35 calculate D2E/DX2 analytically ! ! D29 D(18,4,9,12) 65.9529 calculate D2E/DX2 analytically ! ! D30 D(2,4,18,15) 59.3461 calculate D2E/DX2 analytically ! ! D31 D(2,4,18,17) 170.6666 calculate D2E/DX2 analytically ! ! D32 D(2,4,18,23) -68.5216 calculate D2E/DX2 analytically ! ! D33 D(5,4,18,15) -179.4152 calculate D2E/DX2 analytically ! ! D34 D(5,4,18,17) -68.0946 calculate D2E/DX2 analytically ! ! D35 D(5,4,18,23) 52.7171 calculate D2E/DX2 analytically ! ! D36 D(9,4,18,15) -61.4154 calculate D2E/DX2 analytically ! ! D37 D(9,4,18,17) 49.9051 calculate D2E/DX2 analytically ! ! D38 D(9,4,18,23) 170.7169 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,17) 42.455 calculate D2E/DX2 analytically ! ! D40 D(11,9,10,17) 158.4444 calculate D2E/DX2 analytically ! ! D41 D(12,9,10,17) -83.4974 calculate D2E/DX2 analytically ! ! D42 D(4,9,12,3) 0.0524 calculate D2E/DX2 analytically ! ! D43 D(4,9,12,13) -124.0152 calculate D2E/DX2 analytically ! ! D44 D(4,9,12,14) 119.7164 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,3) 124.1389 calculate D2E/DX2 analytically ! ! D46 D(10,9,12,13) 0.0713 calculate D2E/DX2 analytically ! ! D47 D(10,9,12,14) -116.1971 calculate D2E/DX2 analytically ! ! D48 D(11,9,12,3) -119.5929 calculate D2E/DX2 analytically ! ! D49 D(11,9,12,13) 116.3395 calculate D2E/DX2 analytically ! ! D50 D(11,9,12,14) 0.0711 calculate D2E/DX2 analytically ! ! D51 D(9,10,17,18) -4.0441 calculate D2E/DX2 analytically ! ! D52 D(9,10,17,19) 104.9546 calculate D2E/DX2 analytically ! ! D53 D(9,10,17,20) -138.9017 calculate D2E/DX2 analytically ! ! D54 D(18,15,16,19) -0.5636 calculate D2E/DX2 analytically ! ! D55 D(18,15,16,21) 179.277 calculate D2E/DX2 analytically ! ! D56 D(22,15,16,19) -153.6694 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,21) 26.1712 calculate D2E/DX2 analytically ! ! D58 D(16,15,18,4) 106.1553 calculate D2E/DX2 analytically ! ! D59 D(16,15,18,17) -0.0082 calculate D2E/DX2 analytically ! ! D60 D(16,15,18,23) -151.1363 calculate D2E/DX2 analytically ! ! D61 D(22,15,18,4) -102.6679 calculate D2E/DX2 analytically ! ! D62 D(22,15,18,17) 151.1686 calculate D2E/DX2 analytically ! ! D63 D(22,15,18,23) 0.0405 calculate D2E/DX2 analytically ! ! D64 D(15,16,19,17) 0.9248 calculate D2E/DX2 analytically ! ! D65 D(21,16,19,17) -178.9494 calculate D2E/DX2 analytically ! ! D66 D(10,17,18,4) -22.2243 calculate D2E/DX2 analytically ! ! D67 D(10,17,18,15) 89.4643 calculate D2E/DX2 analytically ! ! D68 D(10,17,18,23) -117.4757 calculate D2E/DX2 analytically ! ! D69 D(19,17,18,4) -111.1112 calculate D2E/DX2 analytically ! ! D70 D(19,17,18,15) 0.5774 calculate D2E/DX2 analytically ! ! D71 D(19,17,18,23) 153.6374 calculate D2E/DX2 analytically ! ! D72 D(20,17,18,4) 69.0656 calculate D2E/DX2 analytically ! ! D73 D(20,17,18,15) -179.2458 calculate D2E/DX2 analytically ! ! D74 D(20,17,18,23) -26.1858 calculate D2E/DX2 analytically ! ! D75 D(10,17,19,16) -92.8083 calculate D2E/DX2 analytically ! ! D76 D(18,17,19,16) -0.9299 calculate D2E/DX2 analytically ! ! D77 D(20,17,19,16) 178.9305 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 2.380253 -0.301385 -0.673111 2 6 0 2.122358 1.067656 -0.773542 3 6 0 1.594729 -1.055897 0.197499 4 6 0 1.094038 1.601299 0.002456 5 1 0 0.735654 2.628580 -0.174136 6 1 0 2.605701 1.668737 -1.557087 7 1 0 3.069070 -0.790776 -1.376600 8 1 0 1.637190 -2.157148 0.176984 9 6 0 0.827308 1.044070 1.358121 10 1 0 -0.231866 1.259999 1.666247 11 1 0 1.486567 1.598234 2.083749 12 6 0 1.107769 -0.447952 1.467410 13 1 0 0.190024 -0.986517 1.829538 14 1 0 1.902307 -0.618557 2.247043 15 6 0 -0.178515 -0.816478 -1.030940 16 6 0 -1.197454 -1.384722 -0.107078 17 6 0 -1.618726 0.849710 -0.270093 18 6 0 -0.439007 0.565719 -1.131698 19 8 0 -2.040563 -0.348035 0.341860 20 8 0 -2.265610 1.848383 0.001761 21 8 0 -1.445382 -2.501125 0.319403 22 1 0 0.279266 -1.441373 -1.801423 23 1 0 -0.218913 1.199163 -1.994276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396735 0.000000 3 C 1.394380 2.393906 0.000000 4 C 2.393940 1.394414 2.710982 0.000000 5 H 3.396819 2.172261 3.801512 1.102239 0.000000 6 H 2.171088 1.099483 3.394741 2.172981 2.516133 7 H 1.099486 2.171109 2.172961 3.394786 4.310771 8 H 2.172247 3.396799 1.102260 3.801499 4.882545 9 C 2.889255 2.494333 2.519095 1.489790 2.206101 10 H 3.838448 3.395870 3.295003 2.154694 2.489200 11 H 3.465185 2.974871 3.257921 2.117987 2.592977 12 C 2.494499 2.889346 1.489766 2.519068 3.506877 13 H 3.395550 3.837911 2.154428 3.294276 4.169094 14 H 2.975959 3.466363 2.118136 3.258716 4.215102 15 C 2.634512 2.985000 2.170432 2.921120 3.665821 16 C 3.780740 4.180846 2.827928 3.765535 4.455108 17 C 4.180823 3.781094 3.765140 2.828120 2.952404 18 C 2.985029 2.634541 2.921042 2.170013 2.559716 19 O 4.536073 4.536321 3.706381 3.706861 4.102909 20 O 5.163429 4.523814 4.834809 3.368722 3.105999 21 O 4.523210 5.163283 3.368356 4.835183 5.595925 22 H 2.643257 3.278529 2.423783 3.629833 4.406912 23 H 3.279144 2.643678 3.630216 2.423323 2.503466 6 7 8 9 10 6 H 0.000000 7 H 2.509281 0.000000 8 H 4.310732 2.516124 0.000000 9 C 3.471502 3.983825 3.506963 0.000000 10 H 4.313784 4.935664 4.169912 1.124018 0.000000 11 H 3.809609 4.492851 4.214419 1.126169 1.800478 12 C 3.983936 3.471689 2.206091 1.522081 2.179737 13 H 4.935088 4.313530 2.489096 2.179828 2.291613 14 H 4.494205 3.810746 2.592816 2.170284 2.901895 15 C 3.768950 3.266030 2.559933 3.190757 3.404323 16 C 5.088234 4.490845 2.951701 3.485040 3.327400 17 C 4.491430 5.088319 4.454443 2.944816 2.416843 18 C 3.266168 3.769173 3.665685 2.834002 2.890229 19 O 5.409356 5.409018 4.101943 3.345957 2.758832 20 O 5.117807 6.109325 5.595250 3.471711 2.693106 21 O 6.109030 5.116836 3.104972 4.337334 4.175244 22 H 3.891630 2.895990 2.504074 4.057154 4.425314 23 H 2.896564 3.892585 4.407302 3.515281 3.661051 11 12 13 14 15 11 H 0.000000 12 C 2.170308 0.000000 13 H 2.902858 1.124031 0.000000 14 H 2.261342 1.126155 1.800450 0.000000 15 C 4.278390 2.834094 2.889129 3.887694 0.000000 16 C 4.571839 2.944589 2.415397 3.967041 1.488173 17 C 3.967834 3.483765 3.324418 4.570499 2.330082 18 C 3.887547 3.189891 3.402063 4.277867 1.410134 19 O 4.388938 3.344972 2.756150 4.387383 2.360348 20 O 4.298381 4.336008 4.172237 5.338410 3.538915 21 O 5.339849 3.471602 2.692415 4.297311 2.503281 22 H 5.078519 3.515476 3.660428 4.438622 1.092567 23 H 4.438267 4.056642 4.423345 5.078629 2.234381 16 17 18 19 20 16 C 0.000000 17 C 2.279634 0.000000 18 C 2.330087 1.488204 0.000000 19 O 1.409645 1.409618 2.360360 0.000000 20 O 3.406724 1.220537 2.503284 2.233957 0.000000 21 O 1.220538 3.406707 3.538929 2.233952 4.437555 22 H 2.248270 3.346104 2.234473 3.342254 4.533251 23 H 3.345970 2.248200 1.092581 3.342119 2.931658 21 22 23 21 O 0.000000 22 H 2.931790 0.000000 23 H 4.533152 2.694031 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 -2.305950 0.699188 -0.663218 2 6 0 -2.306432 -0.697547 -0.663770 3 6 0 -1.369881 1.355661 0.134977 4 6 0 -1.370685 -1.355321 0.133790 5 1 0 -1.212060 -2.441117 0.029796 6 1 0 -2.914864 -1.253307 -1.391646 7 1 0 -2.914049 1.255973 -1.390594 8 1 0 -1.210388 2.441427 0.031771 9 6 0 -0.966101 -0.761568 1.438873 10 1 0 0.044259 -1.147097 1.745398 11 1 0 -1.693848 -1.130896 2.214912 12 6 0 -0.964989 0.760513 1.439302 13 1 0 0.046284 1.144514 1.744777 14 1 0 -1.691228 1.130443 2.216446 15 6 0 0.292070 0.705159 -1.100152 16 6 0 1.424945 1.139695 -0.238507 17 6 0 1.424536 -1.139939 -0.238516 18 6 0 0.291719 -0.704975 -1.100075 19 8 0 2.076770 -0.000257 0.274067 20 8 0 1.885241 -2.218997 0.097781 21 8 0 1.885864 2.218558 0.098121 22 1 0 -0.066171 1.347231 -1.908304 23 1 0 -0.066325 -1.346800 -1.908530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199826 0.8811138 0.6755982 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5778505784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197337365E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.50D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.52D-09 Max=1.08D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55558 -1.45666 -1.44457 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89236 -0.86948 Alpha occ. eigenvalues -- -0.83226 -0.81028 -0.67969 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63205 -0.59050 -0.58327 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36667 -0.34276 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03386 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06703 0.09315 0.10607 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12753 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15451 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16386 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148990 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148977 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080661 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861881 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859913 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861866 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151530 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892470 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897103 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151551 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892487 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897063 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677290 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205158 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264541 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263284 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263294 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829365 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829399 Mulliken charges: 1 1 C -0.148990 2 C -0.148977 3 C -0.080637 4 C -0.080661 5 H 0.138119 6 H 0.140076 7 H 0.140087 8 H 0.138134 9 C -0.151530 10 H 0.107530 11 H 0.102897 12 C -0.151551 13 H 0.107513 14 H 0.102937 15 C -0.205312 16 C 0.322710 17 C 0.322697 18 C -0.205158 19 O -0.264541 20 O -0.263284 21 O -0.263294 22 H 0.170635 23 H 0.170601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008903 2 C -0.008901 3 C 0.057498 4 C 0.057457 9 C 0.058897 12 C 0.058899 15 C -0.034677 16 C 0.322710 17 C 0.322697 18 C -0.034558 19 O -0.264541 20 O -0.263284 21 O -0.263294 APT charges: 1 1 C -0.157274 2 C -0.157132 3 C -0.118923 4 C -0.119297 5 H 0.098376 6 H 0.140637 7 H 0.140639 8 H 0.098356 9 C -0.063186 10 H 0.057151 11 H 0.058137 12 C -0.063354 13 H 0.057137 14 H 0.058208 15 C -0.136529 16 C 1.155049 17 C 1.154823 18 C -0.135925 19 O -0.819553 20 O -0.718142 21 O -0.718179 22 H 0.094529 23 H 0.094433 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016635 2 C -0.016495 3 C -0.020566 4 C -0.020922 9 C 0.052102 12 C 0.051991 15 C -0.042000 16 C 1.155049 17 C 1.154823 18 C -0.041492 19 O -0.819553 20 O -0.718142 21 O -0.718179 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0009 Z= -1.7782 Tot= 5.5636 N-N= 4.705778505784D+02 E-N=-8.433067839181D+02 KE=-4.715083772679D+01 Exact polarizability: 112.785 0.009 122.731 7.060 0.009 70.280 Approx polarizability: 87.596 0.014 117.860 8.098 0.012 51.691 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2673 -2.3381 -1.5591 -0.0047 0.1625 0.8809 Low frequencies --- 2.5779 60.9168 123.9083 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3166897 16.5269471 8.9804559 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2673 60.9167 123.9083 Red. masses -- 7.0469 4.4895 7.1657 Frc consts -- 2.7394 0.0098 0.0648 IR Inten -- 96.6295 0.5535 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 3 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 5 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 6 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 12 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 18 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 23 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 4 5 6 A A A Frequencies -- 139.2654 167.5322 218.9521 Red. masses -- 8.3706 14.3916 4.4300 Frc consts -- 0.0957 0.2380 0.1251 IR Inten -- 4.1489 0.3650 0.2161 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 5 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 6 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.19 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 13 1 0.24 0.01 -0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 18 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 22 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 23 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 8 9 A A A Frequencies -- 234.9289 257.9389 359.5447 Red. masses -- 3.8322 1.9118 3.0035 Frc consts -- 0.1246 0.0749 0.2288 IR Inten -- 3.3570 0.1320 2.8220 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 3 6 0.07 0.00 0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 4 6 0.07 0.00 0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 5 1 0.09 0.00 0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 6 1 0.39 0.00 -0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 7 1 0.39 0.00 -0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 8 1 0.09 0.00 0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 -0.04 -0.03 -0.14 0.00 0.05 10 1 -0.15 0.01 0.27 0.27 0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 -0.01 0.05 0.40 -0.21 0.14 -0.33 -0.01 -0.12 12 6 -0.12 0.00 0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 -0.01 0.26 -0.27 0.11 0.29 -0.20 0.00 0.24 14 1 -0.23 0.01 0.06 -0.41 -0.20 -0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.02 -0.01 0.01 0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.04 0.00 0.01 0.01 0.04 0.00 -0.05 17 6 -0.04 0.00 -0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 18 6 -0.04 0.00 -0.02 0.01 0.01 -0.01 0.09 0.00 -0.14 19 8 -0.02 0.00 -0.06 0.00 0.01 0.00 -0.02 0.00 0.01 20 8 -0.06 -0.02 -0.07 -0.03 0.01 0.03 0.03 0.02 0.03 21 8 -0.06 0.02 -0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 22 1 -0.04 0.00 -0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 23 1 -0.04 0.00 -0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 10 11 12 A A A Frequencies -- 390.6427 446.6006 500.8493 Red. masses -- 11.0223 7.0419 2.1245 Frc consts -- 0.9910 0.8275 0.3140 IR Inten -- 19.5686 0.0299 0.0488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 2 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 4 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 5 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 6 1 -0.15 0.00 0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 7 1 -0.15 0.00 0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 8 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 9 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 10 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 11 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 12 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 15 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 16 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 17 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 18 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 20 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 21 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 22 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 23 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 13 14 15 A A A Frequencies -- 554.9459 581.9380 601.5110 Red. masses -- 6.2292 5.5740 5.5646 Frc consts -- 1.1303 1.1122 1.1862 IR Inten -- 17.4707 0.4709 1.3425 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 2 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 3 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 4 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 5 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 6 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 7 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 8 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 9 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 10 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 11 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 12 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 13 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 14 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 15 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 16 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 17 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 18 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 19 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 20 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 21 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 22 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 23 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2406 698.1022 734.5194 Red. masses -- 6.7838 12.1771 6.0645 Frc consts -- 1.8170 3.4965 1.9277 IR Inten -- 9.2698 0.8781 4.8188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 2 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 3 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 4 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 5 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 6 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 7 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 8 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 9 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 12 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 15 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 16 6 -0.27 -0.03 0.33 0.05 -0.39 -0.05 0.09 -0.06 -0.30 17 6 -0.27 0.03 0.32 0.05 0.39 -0.04 -0.09 -0.06 0.30 18 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 19 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 20 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 0.09 -0.11 -0.02 21 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 22 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 23 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 19 20 21 A A A Frequencies -- 771.5500 802.4155 819.8268 Red. masses -- 5.8286 1.1456 1.2140 Frc consts -- 2.0443 0.4346 0.4808 IR Inten -- 7.5849 72.0979 0.3805 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 2 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 5 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 6 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.02 0.04 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.05 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 9 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 11 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 12 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 16 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 17 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 18 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 23 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 23 24 A A A Frequencies -- 877.6647 891.9789 971.1020 Red. masses -- 1.5094 1.1531 1.4858 Frc consts -- 0.6851 0.5405 0.8255 IR Inten -- 1.2924 13.6022 1.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 4 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 5 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 6 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 7 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.17 0.01 -0.15 9 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 12 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 13 1 -0.03 -0.03 0.11 -0.03 0.08 0.07 -0.02 -0.02 0.05 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.19 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 17 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 18 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 23 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.40 0.16 -0.32 25 26 27 A A A Frequencies -- 976.7853 984.8533 996.8759 Red. masses -- 1.3220 1.4597 2.0529 Frc consts -- 0.7432 0.8342 1.2020 IR Inten -- 0.0544 2.7276 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 4 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 5 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 6 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 7 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 -0.03 0.15 0.07 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 12 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 13 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 14 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.14 0.13 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 18 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 23 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 28 29 30 A A A Frequencies -- 1059.1481 1063.8503 1068.9974 Red. masses -- 1.6382 2.0735 2.1179 Frc consts -- 1.0828 1.3826 1.4260 IR Inten -- 0.0556 1.9119 19.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 0.06 -0.03 -0.03 -0.01 -0.07 0.07 0.01 -0.02 0.00 4 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 5 1 0.16 0.03 -0.17 0.31 0.08 0.41 0.06 0.00 -0.06 6 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 7 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 8 1 -0.17 0.03 0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 9 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 10 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 11 1 -0.21 0.04 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 12 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 13 1 -0.01 0.11 -0.45 -0.01 -0.17 -0.08 -0.01 0.07 -0.13 14 1 0.21 0.05 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 15 6 0.00 0.00 -0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 16 6 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 17 6 0.00 0.00 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 18 6 0.00 0.00 0.04 0.01 0.01 0.04 -0.08 -0.03 -0.08 19 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 20 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 21 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 22 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 23 1 0.22 -0.03 -0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 31 32 33 A A A Frequencies -- 1095.9852 1099.6019 1101.8160 Red. masses -- 1.1713 5.1801 1.6997 Frc consts -- 0.8289 3.6903 1.2158 IR Inten -- 3.2350 2.8413 9.4047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 3 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 5 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 6 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 7 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 8 1 0.13 -0.01 0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 9 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 10 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 11 1 0.01 0.11 0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 12 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 13 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.11 14 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 15 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 16 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 17 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 18 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 19 8 -0.02 0.00 -0.01 -0.24 0.00 -0.17 0.00 0.03 0.00 20 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 21 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 22 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 23 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6264 1167.4982 1182.3396 Red. masses -- 1.1601 1.1564 1.2251 Frc consts -- 0.9207 0.9287 1.0091 IR Inten -- 1.3479 3.2296 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 2 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 5 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.06 0.39 6 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 7 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 9 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 10 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 11 1 0.09 0.38 0.29 0.02 0.51 0.17 0.05 0.10 0.12 12 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 13 1 -0.09 0.35 -0.30 0.07 -0.41 0.07 -0.02 0.08 0.01 14 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 15 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 23 1 -0.09 0.03 0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 37 38 39 A A A Frequencies -- 1198.6910 1203.0949 1208.2718 Red. masses -- 1.4758 1.5010 2.0307 Frc consts -- 1.2494 1.2801 1.7467 IR Inten -- 91.7662 0.8598 162.9695 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 3 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 4 6 0.01 -0.01 0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 5 1 0.31 -0.01 0.47 -0.11 0.10 -0.21 0.25 -0.01 0.42 6 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 7 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 8 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 9 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 10 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 11 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 12 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 13 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 14 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 15 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 16 6 -0.05 0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 6 0.05 0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 18 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 0.02 19 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.11 0.12 0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 23 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 40 41 42 A A A Frequencies -- 1242.7656 1303.9994 1335.8820 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3888 IR Inten -- 3.1935 0.0537 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 3 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 5 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 6 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 7 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 13 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 14 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 15 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 18 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 22 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 23 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5476 1401.5450 1409.4068 Red. masses -- 8.1453 1.1167 3.5020 Frc consts -- 9.2930 1.2924 4.0986 IR Inten -- 220.4300 5.3914 1.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 3 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 4 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 5 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 6 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 7 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 8 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 9 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 10 1 -0.06 -0.04 0.13 -0.23 -0.25 0.40 -0.05 -0.27 -0.27 11 1 0.10 -0.08 0.05 0.35 -0.26 0.19 -0.07 -0.19 -0.19 12 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 13 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 14 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.08 0.18 -0.19 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 23 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 46 47 48 A A A Frequencies -- 1415.2082 1442.3713 1470.6938 Red. masses -- 1.1213 2.2870 6.0535 Frc consts -- 1.3231 2.8033 7.7144 IR Inten -- 3.2389 2.8716 95.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 2 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 3 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 4 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 5 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 6 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 9 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 10 1 -0.23 -0.23 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 11 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 12 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 14 1 0.35 0.26 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 23 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 49 50 51 A A A Frequencies -- 1544.1352 1665.7071 1691.7171 Red. masses -- 4.5785 9.5870 8.3907 Frc consts -- 6.4320 15.6723 14.1482 IR Inten -- 1.9120 14.3373 17.1347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 2 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 3 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 4 6 0.17 -0.01 0.22 -0.11 0.13 -0.17 -0.26 0.13 -0.31 5 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 6 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 9 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 11 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 12 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 13 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 15 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 18 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 23 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6366 2176.0138 2980.7360 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1403 35.9074 5.6899 IR Inten -- 632.3666 202.3795 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 10 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 11 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 15 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 16 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 17 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 18 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 22 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4129 3071.9233 3073.1584 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8261 5.8519 IR Inten -- 17.1181 11.7289 4.7131 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 -0.01 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 11 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 13 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 -0.49 -0.17 -0.13 14 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2008 3166.3777 3186.6804 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4459 IR Inten -- 57.5167 4.8730 32.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 2 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.03 -0.04 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 5 1 -0.10 0.64 0.06 -0.11 0.72 0.07 -0.02 0.11 0.01 6 1 -0.06 -0.05 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 7 1 0.06 -0.06 0.08 -0.08 0.07 -0.09 -0.39 0.35 -0.46 8 1 0.11 0.73 -0.07 -0.10 -0.63 0.06 0.02 0.11 -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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8826 3224.5371 3230.6330 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5412 6.6198 6.6848 IR Inten -- 59.2415 46.3238 82.8326 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 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 6 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 -0.02 0.23 -0.41 0.51 -0.24 0.42 -0.52 23 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 -0.23 -0.41 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.317202048.249802671.32314 X 1.00000 0.00002 0.00256 Y -0.00002 1.00000 -0.00001 Z -0.00256 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04229 0.03242 Rotational constants (GHZ): 1.21998 0.88111 0.67560 1 imaginary frequencies ignored. Zero-point vibrational energy 486512.2 (Joules/Mol) 116.27920 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.65 178.28 200.37 241.04 315.02 (Kelvin) 338.01 371.12 517.30 562.05 642.56 720.61 798.44 837.28 865.44 970.08 1004.41 1056.81 1110.09 1154.50 1179.55 1262.76 1283.36 1397.20 1405.37 1416.98 1434.28 1523.88 1530.64 1538.05 1576.88 1582.08 1585.27 1669.88 1679.77 1701.12 1724.65 1730.98 1738.43 1788.06 1876.16 1922.03 2002.12 2016.51 2027.82 2036.17 2075.25 2116.00 2221.66 2396.58 2434.00 3019.47 3130.79 4288.61 4321.24 4419.81 4421.58 4554.01 4555.71 4584.92 4599.60 4639.38 4648.15 Zero-point correction= 0.185303 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149542 Sum of electronic and zero-point Energies= 0.134883 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.240 98.298 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.777 33.278 26.389 Vibration 1 0.597 1.973 4.427 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.787 1.841 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164299D-68 -68.784366 -158.381856 Total V=0 0.281044D+17 16.448775 37.874704 Vib (Bot) 0.172737D-82 -82.762614 -190.567961 Vib (Bot) 1 0.338955D+01 0.530143 1.220698 Vib (Bot) 2 0.164775D+01 0.216891 0.499410 Vib (Bot) 3 0.146035D+01 0.164456 0.378675 Vib (Bot) 4 0.120387D+01 0.080580 0.185542 Vib (Bot) 5 0.903807D+00 -0.043924 -0.101139 Vib (Bot) 6 0.836550D+00 -0.077508 -0.178468 Vib (Bot) 7 0.753776D+00 -0.122758 -0.282661 Vib (Bot) 8 0.509940D+00 -0.292481 -0.673462 Vib (Bot) 9 0.459367D+00 -0.337840 -0.777905 Vib (Bot) 10 0.385041D+00 -0.414493 -0.954406 Vib (Bot) 11 0.327901D+00 -0.484257 -1.115042 Vib (Bot) 12 0.281445D+00 -0.550607 -1.267819 Vib (Bot) 13 0.261344D+00 -0.582787 -1.341916 Vib (Bot) 14 0.247855D+00 -0.605802 -1.394910 Vib (V=0) 0.295480D+03 2.470528 5.688600 Vib (V=0) 1 0.392623D+01 0.593976 1.367681 Vib (V=0) 2 0.222194D+01 0.346732 0.798380 Vib (V=0) 3 0.204357D+01 0.310390 0.714699 Vib (V=0) 4 0.180357D+01 0.256134 0.589770 Vib (V=0) 5 0.153289D+01 0.185512 0.427157 Vib (V=0) 6 0.147459D+01 0.168670 0.388377 Vib (V=0) 7 0.140453D+01 0.147532 0.339704 Vib (V=0) 8 0.121417D+01 0.084279 0.194061 Vib (V=0) 9 0.117898D+01 0.071508 0.164653 Vib (V=0) 10 0.113108D+01 0.053492 0.123169 Vib (V=0) 11 0.109793D+01 0.040574 0.093426 Vib (V=0) 12 0.107377D+01 0.030911 0.071175 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101843D+07 6.007932 13.833774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036973 0.000013520 0.000030871 2 6 0.000014284 0.000006210 -0.000005807 3 6 -0.000040721 -0.000017831 -0.000040321 4 6 -0.000022444 -0.000026779 -0.000002127 5 1 0.000007818 0.000010798 0.000007297 6 1 0.000003002 0.000006848 0.000002073 7 1 0.000002338 -0.000002825 0.000003398 8 1 0.000017539 0.000005986 0.000014112 9 6 0.000014655 -0.000002286 -0.000010896 10 1 0.000001404 0.000018207 -0.000024720 11 1 -0.000003555 -0.000007095 0.000008212 12 6 0.000014624 -0.000006276 -0.000013728 13 1 0.000009510 -0.000003354 0.000012067 14 1 0.000003769 0.000003451 -0.000000906 15 6 0.000007398 -0.000005166 0.000062606 16 6 -0.000018181 -0.000000692 -0.000020922 17 6 -0.000012572 -0.000001551 -0.000020348 18 6 -0.000025367 0.000014805 0.000004456 19 8 -0.000001293 -0.000005044 0.000003045 20 8 0.000004211 0.000001591 0.000007613 21 8 -0.000002227 -0.000004849 -0.000002407 22 1 -0.000009687 0.000004919 -0.000006604 23 1 -0.000001478 -0.000002588 -0.000006964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062606 RMS 0.000015784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049544 RMS 0.000012154 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.14404 0.00166 0.00446 0.00784 0.00815 Eigenvalues --- 0.01201 0.01268 0.01314 0.01813 0.01935 Eigenvalues --- 0.02139 0.02409 0.02662 0.02766 0.03128 Eigenvalues --- 0.03232 0.03648 0.03779 0.04208 0.04509 Eigenvalues --- 0.04694 0.04964 0.05690 0.06086 0.06951 Eigenvalues --- 0.08306 0.08463 0.08845 0.09491 0.10043 Eigenvalues --- 0.10535 0.11202 0.11247 0.11820 0.15354 Eigenvalues --- 0.16808 0.18564 0.19620 0.21155 0.26189 Eigenvalues --- 0.29738 0.31325 0.31568 0.32216 0.32406 Eigenvalues --- 0.34780 0.35370 0.35671 0.35947 0.36647 Eigenvalues --- 0.37324 0.37842 0.38971 0.40205 0.41166 Eigenvalues --- 0.44962 0.48256 0.57434 0.57667 0.66955 Eigenvalues --- 0.74213 1.17336 1.18567 Eigenvectors required to have negative eigenvalues: R10 R18 R2 R1 D15 1 -0.57960 0.23018 0.20828 -0.19301 0.17163 D6 R4 D29 D62 D8 1 -0.17140 0.17100 -0.15657 -0.15566 -0.14197 Angle between quadratic step and forces= 72.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052918 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00000 0.00000 0.00005 0.00005 2.63950 R2 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.63506 0.00002 0.00000 -0.00007 -0.00007 2.63499 R5 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R6 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R7 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R8 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R9 2.81530 -0.00002 0.00000 -0.00005 -0.00005 2.81524 R10 4.10073 0.00004 0.00000 0.00072 0.00072 4.10146 R11 2.12409 0.00001 0.00000 0.00000 0.00000 2.12409 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.87632 0.00002 0.00000 0.00000 0.00000 2.87632 R14 4.56717 -0.00001 0.00000 -0.00114 -0.00114 4.56603 R15 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R16 2.12812 0.00000 0.00000 0.00002 0.00002 2.12815 R17 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R18 2.66477 0.00001 0.00000 -0.00004 -0.00004 2.66472 R19 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R20 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R21 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R22 2.81230 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R23 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A3 2.10781 0.00000 0.00000 -0.00002 -0.00002 2.10780 A4 2.06152 0.00002 0.00000 0.00000 0.00000 2.06152 A5 2.10125 0.00000 0.00000 0.00003 0.00003 2.10129 A6 2.10780 -0.00001 0.00000 -0.00001 -0.00001 2.10780 A7 2.10284 0.00001 0.00000 -0.00002 -0.00002 2.10281 A8 2.08927 -0.00002 0.00000 -0.00020 -0.00020 2.08907 A9 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A10 2.10284 -0.00001 0.00000 -0.00003 -0.00003 2.10281 A11 2.08897 -0.00002 0.00000 0.00010 0.00010 2.08907 A12 1.61831 0.00005 0.00000 0.00021 0.00021 1.61852 A13 2.02214 0.00001 0.00000 -0.00005 -0.00005 2.02209 A14 1.70251 -0.00002 0.00000 0.00013 0.00013 1.70263 A15 1.74225 -0.00001 0.00000 -0.00041 -0.00041 1.74184 A16 1.92443 -0.00002 0.00000 -0.00027 -0.00027 1.92416 A17 1.87283 0.00001 0.00000 0.00017 0.00017 1.87300 A18 1.98121 0.00000 0.00000 0.00004 0.00004 1.98125 A19 1.85508 -0.00001 0.00000 -0.00005 -0.00005 1.85503 A20 1.92012 0.00003 0.00000 0.00019 0.00019 1.92031 A21 1.90522 -0.00002 0.00000 -0.00009 -0.00009 1.90514 A22 1.86344 0.00003 0.00000 0.00093 0.00093 1.86438 A23 1.98127 0.00001 0.00000 -0.00002 -0.00002 1.98125 A24 1.92408 0.00000 0.00000 0.00008 0.00008 1.92416 A25 1.87307 -0.00001 0.00000 -0.00007 -0.00007 1.87300 A26 1.92023 0.00000 0.00000 0.00008 0.00008 1.92031 A27 1.90521 -0.00001 0.00000 -0.00007 -0.00007 1.90514 A28 1.85504 0.00000 0.00000 0.00000 0.00000 1.85503 A29 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A30 2.10166 -0.00001 0.00000 -0.00011 -0.00011 2.10155 A31 2.19893 -0.00001 0.00000 -0.00015 -0.00015 2.19878 A32 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A33 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A34 2.02629 0.00000 0.00000 0.00003 0.00003 2.02631 A35 1.61217 -0.00002 0.00000 -0.00039 -0.00039 1.61178 A36 1.53894 0.00001 0.00000 -0.00022 -0.00022 1.53872 A37 1.55757 0.00001 0.00000 0.00042 0.00042 1.55799 A38 1.90331 0.00001 0.00000 -0.00001 -0.00001 1.90330 A39 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A40 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A41 1.87540 0.00001 0.00000 -0.00024 -0.00024 1.87516 A42 1.73794 0.00001 0.00000 0.00022 0.00022 1.73816 A43 1.56443 -0.00001 0.00000 -0.00020 -0.00020 1.56423 A44 1.86724 -0.00001 0.00000 0.00003 0.00003 1.86726 A45 2.19874 0.00001 0.00000 0.00004 0.00004 2.19878 A46 2.10149 0.00000 0.00000 0.00007 0.00007 2.10155 A47 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D2 -2.97307 0.00000 0.00000 -0.00005 -0.00005 -2.97312 D3 2.97301 0.00001 0.00000 0.00011 0.00011 2.97312 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 2.94870 0.00001 0.00000 0.00035 0.00035 2.94904 D6 -0.59928 -0.00001 0.00000 -0.00039 -0.00039 -0.59968 D7 -0.02379 0.00001 0.00000 0.00037 0.00037 -0.02342 D8 2.71141 -0.00001 0.00000 -0.00037 -0.00037 2.71104 D9 -2.94884 -0.00002 0.00000 -0.00020 -0.00020 -2.94904 D10 0.59995 0.00000 0.00000 -0.00027 -0.00027 0.59968 D11 -1.19648 -0.00001 0.00000 0.00007 0.00007 -1.19642 D12 0.02343 -0.00001 0.00000 0.00000 0.00000 0.02342 D13 -2.71097 0.00002 0.00000 -0.00007 -0.00007 -2.71104 D14 1.77578 0.00000 0.00000 0.00027 0.00027 1.77605 D15 0.57305 0.00000 0.00000 0.00080 0.00080 0.57385 D16 2.73634 0.00002 0.00000 0.00095 0.00095 2.73730 D17 -1.53369 0.00001 0.00000 0.00095 0.00095 -1.53275 D18 -2.95679 -0.00002 0.00000 0.00010 0.00010 -2.95669 D19 -0.79349 0.00000 0.00000 0.00025 0.00025 -0.79324 D20 1.21966 -0.00001 0.00000 0.00024 0.00024 1.21990 D21 -2.73791 -0.00003 0.00000 0.00061 0.00061 -2.73730 D22 1.53203 -0.00002 0.00000 0.00071 0.00071 1.53274 D23 -0.57453 -0.00001 0.00000 0.00068 0.00068 -0.57385 D24 0.79270 -0.00001 0.00000 0.00054 0.00054 0.79324 D25 -1.22055 0.00000 0.00000 0.00065 0.00065 -1.21991 D26 2.95607 0.00002 0.00000 0.00062 0.00062 2.95669 D27 -1.01228 0.00001 0.00000 0.00063 0.00063 -1.01165 D28 -3.02553 0.00003 0.00000 0.00074 0.00074 -3.02479 D29 1.15109 0.00004 0.00000 0.00071 0.00071 1.15180 D30 1.03579 0.00001 0.00000 0.00037 0.00037 1.03615 D31 2.97869 0.00001 0.00000 0.00041 0.00041 2.97911 D32 -1.19593 0.00000 0.00000 0.00046 0.00046 -1.19547 D33 -3.13139 0.00001 0.00000 0.00040 0.00040 -3.13099 D34 -1.18848 0.00001 0.00000 0.00044 0.00044 -1.18804 D35 0.92009 0.00000 0.00000 0.00049 0.00049 0.92058 D36 -1.07190 0.00002 0.00000 0.00028 0.00028 -1.07162 D37 0.87101 0.00001 0.00000 0.00033 0.00033 0.87133 D38 2.97957 0.00001 0.00000 0.00037 0.00037 2.97995 D39 0.74098 0.00000 0.00000 -0.00025 -0.00025 0.74073 D40 2.76538 0.00000 0.00000 -0.00021 -0.00021 2.76516 D41 -1.45730 0.00000 0.00000 -0.00024 -0.00024 -1.45755 D42 0.00091 0.00001 0.00000 -0.00091 -0.00091 0.00000 D43 -2.16447 0.00000 0.00000 -0.00106 -0.00106 -2.16554 D44 2.08945 0.00000 0.00000 -0.00106 -0.00106 2.08838 D45 2.16663 0.00001 0.00000 -0.00109 -0.00109 2.16554 D46 0.00124 -0.00001 0.00000 -0.00124 -0.00124 0.00000 D47 -2.02802 0.00000 0.00000 -0.00124 -0.00124 -2.02927 D48 -2.08729 0.00001 0.00000 -0.00109 -0.00109 -2.08838 D49 2.03051 -0.00001 0.00000 -0.00124 -0.00124 2.02927 D50 0.00124 0.00000 0.00000 -0.00124 -0.00124 0.00000 D51 -0.07058 0.00000 0.00000 0.00052 0.00052 -0.07006 D52 1.83180 0.00001 0.00000 0.00051 0.00051 1.83231 D53 -2.42429 0.00000 0.00000 0.00048 0.00048 -2.42381 D54 -0.00984 -0.00001 0.00000 -0.00009 -0.00009 -0.00992 D55 3.12897 -0.00001 0.00000 -0.00023 -0.00023 3.12875 D56 -2.68204 0.00001 0.00000 0.00045 0.00045 -2.68159 D57 0.45677 0.00001 0.00000 0.00031 0.00031 0.45709 D58 1.85276 0.00002 0.00000 0.00030 0.00030 1.85306 D59 -0.00014 0.00001 0.00000 0.00014 0.00014 0.00000 D60 -2.63783 0.00002 0.00000 -0.00015 -0.00015 -2.63797 D61 -1.79189 0.00001 0.00000 -0.00026 -0.00026 -1.79216 D62 2.63839 -0.00001 0.00000 -0.00042 -0.00042 2.63797 D63 0.00071 0.00000 0.00000 -0.00071 -0.00071 0.00000 D64 0.01614 0.00001 0.00000 -0.00001 -0.00001 0.01613 D65 -3.12326 0.00001 0.00000 0.00010 0.00010 -3.12316 D66 -0.38789 0.00000 0.00000 -0.00035 -0.00035 -0.38824 D67 1.56145 0.00001 0.00000 -0.00052 -0.00052 1.56093 D68 -2.05034 0.00000 0.00000 -0.00026 -0.00026 -2.05060 D69 -1.93926 -0.00001 0.00000 0.00001 0.00001 -1.93924 D70 0.01008 0.00000 0.00000 -0.00015 -0.00015 0.00992 D71 2.68148 0.00000 0.00000 0.00011 0.00011 2.68159 D72 1.20542 -0.00001 0.00000 -0.00015 -0.00015 1.20527 D73 -3.12843 0.00000 0.00000 -0.00032 -0.00032 -3.12875 D74 -0.45703 -0.00001 0.00000 -0.00006 -0.00006 -0.45709 D75 -1.61981 0.00001 0.00000 0.00059 0.00059 -1.61922 D76 -0.01623 -0.00001 0.00000 0.00010 0.00010 -0.01613 D77 3.12293 0.00000 0.00000 0.00023 0.00023 3.12316 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Fri Dec 4 06:24:47 2015.