Entering Link 1 = C:\G03W\l1.exe PID= 3620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\New folder (2)\exo_endo\exo_pdt_opt.chk -------------------------------------------- # opt=(calcfc,noeigen) am1 geom=connectivity -------------------------------------------- 1/10=4,11=1,14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/10=4,11=1,14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/11=1,14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.23962 2.40094 0.49408 O -2.84997 2.43679 0.92409 C -2.43795 3.79488 0.56472 C -3.47661 4.51747 -0.305 C -4.72934 3.79276 0.12574 H -3.50813 5.57342 -0.13509 H -5.17096 4.2634 0.97918 O -4.93434 1.35497 0.41108 O -1.36099 4.32155 0.94726 C -5.63367 3.75014 -1.06811 C -3.2789 4.37375 -1.84464 H -2.29984 4.70504 -2.1214 H -6.63701 3.47191 -0.82154 C -5.56211 5.1208 -1.77901 C -4.38851 5.24597 -2.47641 C -5.04643 2.73374 -2.09298 C -3.51173 2.93218 -2.19608 H -2.9691 2.35708 -1.47517 H -3.19669 2.64678 -3.17801 H -5.22582 1.71062 -1.83622 H -5.52918 2.96159 -3.02031 H -6.33027 5.86475 -1.74216 H -4.25396 5.87262 -3.33321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4551 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5207 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2584 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.464 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5354 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2584 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.51 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5589 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4983 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.07 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5457 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.5583 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.5463 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.502 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3709 calculate D2E/DX2 analytically ! ! R19 R(14,22) 1.07 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5509 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.8892 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.5554 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 124.5395 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 102.6557 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 112.6588 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 123.6747 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 123.6545 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 100.0071 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 113.23 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 115.4846 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 113.8227 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 110.0416 calculate D2E/DX2 analytically ! ! A13 A(6,4,11) 104.5692 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 103.9569 calculate D2E/DX2 analytically ! ! A15 A(1,5,7) 110.0156 calculate D2E/DX2 analytically ! ! A16 A(1,5,10) 111.1815 calculate D2E/DX2 analytically ! ! A17 A(4,5,7) 111.0288 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 106.6842 calculate D2E/DX2 analytically ! ! A19 A(7,5,10) 113.5118 calculate D2E/DX2 analytically ! ! A20 A(5,10,13) 112.9387 calculate D2E/DX2 analytically ! ! A21 A(5,10,14) 108.2579 calculate D2E/DX2 analytically ! ! A22 A(5,10,16) 108.3695 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 112.3328 calculate D2E/DX2 analytically ! ! A24 A(13,10,16) 109.5922 calculate D2E/DX2 analytically ! ! A25 A(14,10,16) 104.9785 calculate D2E/DX2 analytically ! ! A26 A(4,11,12) 110.0569 calculate D2E/DX2 analytically ! ! A27 A(4,11,15) 105.0998 calculate D2E/DX2 analytically ! ! A28 A(4,11,17) 107.4526 calculate D2E/DX2 analytically ! ! A29 A(12,11,15) 112.1034 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 112.2398 calculate D2E/DX2 analytically ! ! A31 A(15,11,17) 109.5451 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 110.7669 calculate D2E/DX2 analytically ! ! A33 A(10,14,22) 124.5735 calculate D2E/DX2 analytically ! ! A34 A(15,14,22) 124.6548 calculate D2E/DX2 analytically ! ! A35 A(11,15,14) 110.7911 calculate D2E/DX2 analytically ! ! A36 A(11,15,23) 124.5594 calculate D2E/DX2 analytically ! ! A37 A(14,15,23) 124.6441 calculate D2E/DX2 analytically ! ! A38 A(10,16,17) 109.4618 calculate D2E/DX2 analytically ! ! A39 A(10,16,20) 113.7456 calculate D2E/DX2 analytically ! ! A40 A(10,16,21) 105.1339 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 107.7097 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 111.1985 calculate D2E/DX2 analytically ! ! A43 A(20,16,21) 109.63 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 105.1085 calculate D2E/DX2 analytically ! ! A45 A(11,17,18) 106.2366 calculate D2E/DX2 analytically ! ! A46 A(11,17,19) 115.1565 calculate D2E/DX2 analytically ! ! A47 A(16,17,18) 112.8477 calculate D2E/DX2 analytically ! ! A48 A(16,17,19) 108.5559 calculate D2E/DX2 analytically ! ! A49 A(18,17,19) 109.0033 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -10.6198 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 167.9848 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 27.281 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -91.6696 calculate D2E/DX2 analytically ! ! D5 D(8,1,5,4) -151.3238 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,4) -10.1646 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,9) 168.6113 calculate D2E/DX2 analytically ! ! D8 D(2,3,4,5) 26.1622 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,6) 147.6334 calculate D2E/DX2 analytically ! ! D10 D(9,3,4,5) -152.614 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,1) -29.9979 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) 88.2572 calculate D2E/DX2 analytically ! ! D13 D(6,4,5,1) -151.0441 calculate D2E/DX2 analytically ! ! D14 D(3,4,11,12) -55.9869 calculate D2E/DX2 analytically ! ! D15 D(3,4,11,15) -176.878 calculate D2E/DX2 analytically ! ! D16 D(5,4,11,12) -168.2455 calculate D2E/DX2 analytically ! ! D17 D(1,5,10,13) 81.112 calculate D2E/DX2 analytically ! ! D18 D(1,5,10,14) -153.8508 calculate D2E/DX2 analytically ! ! D19 D(4,5,10,13) -166.1713 calculate D2E/DX2 analytically ! ! D20 D(5,10,14,15) 75.319 calculate D2E/DX2 analytically ! ! D21 D(5,10,14,22) -105.4503 calculate D2E/DX2 analytically ! ! D22 D(13,10,14,15) -159.2858 calculate D2E/DX2 analytically ! ! D23 D(5,10,16,17) -43.14 calculate D2E/DX2 analytically ! ! D24 D(5,10,16,20) 77.3855 calculate D2E/DX2 analytically ! ! D25 D(13,10,16,17) -166.7889 calculate D2E/DX2 analytically ! ! D26 D(4,11,15,14) -39.6419 calculate D2E/DX2 analytically ! ! D27 D(4,11,15,23) 139.5476 calculate D2E/DX2 analytically ! ! D28 D(12,11,15,14) -159.1783 calculate D2E/DX2 analytically ! ! D29 D(4,11,17,16) 73.7625 calculate D2E/DX2 analytically ! ! D30 D(4,11,17,18) -46.0732 calculate D2E/DX2 analytically ! ! D31 D(12,11,17,16) -165.1095 calculate D2E/DX2 analytically ! ! D32 D(10,14,15,11) -26.7313 calculate D2E/DX2 analytically ! ! D33 D(10,14,15,23) 154.08 calculate D2E/DX2 analytically ! ! D34 D(22,14,15,11) 154.0388 calculate D2E/DX2 analytically ! ! D35 D(10,16,17,11) -27.3738 calculate D2E/DX2 analytically ! ! D36 D(10,16,17,18) 87.9685 calculate D2E/DX2 analytically ! ! D37 D(20,16,17,11) -151.5102 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.239624 2.400937 0.494080 2 8 0 -2.849974 2.436791 0.924087 3 6 0 -2.437954 3.794880 0.564719 4 6 0 -3.476612 4.517471 -0.305002 5 6 0 -4.729337 3.792764 0.125735 6 1 0 -3.508128 5.573423 -0.135088 7 1 0 -5.170959 4.263402 0.979182 8 8 0 -4.934340 1.354968 0.411079 9 8 0 -1.360987 4.321545 0.947261 10 6 0 -5.633670 3.750144 -1.068115 11 6 0 -3.278904 4.373754 -1.844642 12 1 0 -2.299844 4.705035 -2.121397 13 1 0 -6.637007 3.471907 -0.821540 14 6 0 -5.562105 5.120802 -1.779012 15 6 0 -4.388512 5.245970 -2.476407 16 6 0 -5.046426 2.733745 -2.092984 17 6 0 -3.511733 2.932178 -2.196079 18 1 0 -2.969097 2.357082 -1.475168 19 1 0 -3.196692 2.646781 -3.178015 20 1 0 -5.225815 1.710616 -1.836220 21 1 0 -5.529178 2.961593 -3.020312 22 1 0 -6.330274 5.864750 -1.742163 23 1 0 -4.253960 5.872617 -3.333209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455102 0.000000 3 C 2.279054 1.464006 0.000000 4 C 2.387558 2.496510 1.535370 0.000000 5 C 1.520750 2.451130 2.333056 1.509984 0.000000 6 H 3.315963 3.375423 2.190483 1.070000 2.174885 7 H 2.138103 2.954068 2.803678 2.141142 1.070000 8 O 1.258400 2.403768 3.494098 3.555160 2.462986 9 O 3.490080 2.402065 1.258400 2.466256 3.507177 10 C 2.490819 3.666433 3.588976 2.413302 1.498303 11 C 3.206963 3.406122 2.616736 1.558921 2.514695 12 H 3.989027 3.836998 2.839485 2.172385 3.432824 13 H 2.936882 4.296545 4.433743 3.368695 2.153946 14 C 3.783328 4.676144 4.124496 2.624118 2.466830 15 C 4.115844 4.671397 3.893428 2.465213 2.999852 16 C 2.730310 3.743703 3.872147 2.973697 2.478868 17 C 2.837076 3.227812 3.085330 2.467906 2.759346 18 H 2.343950 2.403533 2.551571 2.508812 2.778942 19 H 3.825236 4.122081 3.987715 3.439773 3.817989 20 H 2.622864 3.713657 4.228574 3.644553 2.903636 21 H 3.785266 4.797066 4.806504 3.742551 3.350851 22 H 4.622727 5.565275 4.975563 3.467561 3.216391 23 H 5.167292 5.648066 4.775846 3.407452 4.063996 6 7 8 9 10 6 H 0.000000 7 H 2.392229 0.000000 8 O 4.486396 2.972830 0.000000 9 O 2.710883 3.810549 4.675139 0.000000 10 C 2.951748 2.160777 2.900681 4.758577 0.000000 11 C 2.101029 3.400886 4.116044 3.387602 2.556718 12 H 2.481828 4.248757 4.957515 3.231900 3.624309 13 H 3.831119 2.453234 2.983263 5.629114 1.070000 14 C 2.669490 2.914750 4.401375 5.071565 1.545704 15 C 2.522713 3.676786 4.876003 4.662828 2.402332 16 C 3.776704 3.434176 2.860756 5.034547 1.558294 17 C 3.350205 3.821972 3.362837 4.054212 2.538502 18 H 3.525793 3.808685 2.902471 3.509031 3.034182 19 H 4.233395 4.877856 4.191634 4.815864 3.407044 20 H 4.556926 3.800817 2.293861 5.431539 2.217207 21 H 4.385296 4.221253 3.835299 5.913114 2.108033 22 H 3.260686 3.363636 5.188759 5.857328 2.326189 23 H 3.297539 4.693312 5.906925 5.394213 3.396931 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 3.624489 4.692677 0.000000 14 C 2.403205 3.306424 2.188840 0.000000 15 C 1.546324 2.186590 3.307811 1.370893 0.000000 16 C 2.423931 3.380904 2.165964 2.462224 2.625098 17 C 1.501952 2.148785 3.456589 3.027879 2.490173 18 H 2.073513 2.525548 3.888911 3.801863 3.370889 19 H 2.183365 2.481369 4.250832 3.697725 2.944227 20 H 3.298915 4.196329 2.474507 3.427205 3.689125 21 H 2.905191 3.778391 2.514419 2.490802 2.610618 22 H 3.397710 4.211072 2.582117 1.070000 2.166205 23 H 2.326619 2.578819 4.213170 2.166102 1.070000 16 17 18 19 20 16 C 0.000000 17 C 1.550899 0.000000 18 H 2.199743 1.070000 0.000000 19 H 2.146246 1.070000 1.742243 0.000000 20 H 1.070000 2.135366 2.375090 2.606560 0.000000 21 H 1.070000 2.179521 3.050724 2.358912 1.749012 22 H 3.402137 4.092701 4.865443 4.715542 4.299477 23 H 3.466796 3.238850 4.178776 3.398223 4.528546 21 22 23 21 H 0.000000 22 H 3.271657 0.000000 23 H 3.193453 2.615831 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029734 1.294249 -0.238054 2 8 0 2.175479 0.512032 0.200953 3 6 0 1.762552 -0.859479 -0.101968 4 6 0 0.280986 -0.958543 -0.492495 5 6 0 0.057885 0.434386 -1.031038 6 1 0 0.082761 -1.733538 -1.203120 7 1 0 0.291304 0.484737 -2.074053 8 8 0 0.852883 2.511667 0.026877 9 8 0 2.542733 -1.846315 -0.069672 10 6 0 -1.362604 0.794061 -0.718373 11 6 0 -0.704687 -1.241612 0.681623 12 1 0 -0.417661 -2.135917 1.194200 13 1 0 -1.702062 1.656051 -1.253762 14 6 0 -2.245689 -0.446768 -0.982388 15 6 0 -2.095109 -1.372231 0.017708 16 6 0 -1.478007 1.051827 0.814115 17 6 0 -0.688965 -0.040014 1.582610 18 1 0 0.340705 0.213950 1.724673 19 1 0 -1.147830 -0.182356 2.538686 20 1 0 -1.098511 2.004157 1.120628 21 1 0 -2.524775 0.996005 1.028733 22 1 0 -2.895795 -0.561289 -1.824497 23 1 0 -2.833487 -2.096123 0.292806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2980228 0.9260005 0.6924529 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 433.6758169907 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.107D+01 DiagD=T ESCF= 25.015820 Diff= 0.207D+02 RMSDP= 0.188D+00. It= 2 PL= 0.119D+00 DiagD=T ESCF= -0.038134 Diff=-0.251D+02 RMSDP= 0.817D-02. It= 3 PL= 0.401D-01 DiagD=T ESCF= -1.897909 Diff=-0.186D+01 RMSDP= 0.419D-02. It= 4 PL= 0.122D-01 DiagD=F ESCF= -2.272045 Diff=-0.374D+00 RMSDP= 0.758D-03. It= 5 PL= 0.466D-02 DiagD=F ESCF= -2.169396 Diff= 0.103D+00 RMSDP= 0.312D-03. It= 6 PL= 0.292D-02 DiagD=F ESCF= -2.171612 Diff=-0.222D-02 RMSDP= 0.293D-03. It= 7 PL= 0.482D-03 DiagD=F ESCF= -2.172936 Diff=-0.132D-02 RMSDP= 0.302D-04. It= 8 PL= 0.237D-03 DiagD=F ESCF= -2.172387 Diff= 0.549D-03 RMSDP= 0.143D-04. It= 9 PL= 0.116D-03 DiagD=F ESCF= -2.172391 Diff=-0.425D-05 RMSDP= 0.182D-04. It= 10 PL= 0.181D-04 DiagD=F ESCF= -2.172396 Diff=-0.447D-05 RMSDP= 0.105D-05. It= 11 PL= 0.109D-04 DiagD=F ESCF= -2.172393 Diff= 0.241D-05 RMSDP= 0.445D-06. It= 12 PL= 0.553D-05 DiagD=F ESCF= -2.172393 Diff=-0.405D-08 RMSDP= 0.532D-06. It= 13 PL= 0.222D-05 DiagD=F ESCF= -2.172393 Diff=-0.412D-08 RMSDP= 0.906D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 5 J= 4 Difference= 1.2742744609D-04 Max difference between analytic and numerical forces: I= 23 Difference= 1.4540072770D-04 Energy= -0.079835540663 NIter= 14. Dipole moment= -1.601495 -0.506626 -0.481334 ********************************************************************** 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 -- -1.60242 -1.44914 -1.42199 -1.36098 -1.22864 Alpha occ. eigenvalues -- -1.20253 -1.17832 -0.96399 -0.90956 -0.86676 Alpha occ. eigenvalues -- -0.83192 -0.80144 -0.70233 -0.68295 -0.67158 Alpha occ. eigenvalues -- -0.66086 -0.62374 -0.59850 -0.58760 -0.56359 Alpha occ. eigenvalues -- -0.55488 -0.54120 -0.53410 -0.52394 -0.50769 Alpha occ. eigenvalues -- -0.50287 -0.48500 -0.46532 -0.45569 -0.45180 Alpha occ. eigenvalues -- -0.43100 -0.42440 -0.42270 -0.37277 Alpha virt. eigenvalues -- -0.00256 0.00968 0.01586 0.03658 0.06492 Alpha virt. eigenvalues -- 0.08770 0.09628 0.09941 0.11538 0.11884 Alpha virt. eigenvalues -- 0.12344 0.12434 0.13044 0.13689 0.13842 Alpha virt. eigenvalues -- 0.14916 0.15175 0.15606 0.16034 0.16296 Alpha virt. eigenvalues -- 0.16613 0.16964 0.17297 0.17868 0.17983 Alpha virt. eigenvalues -- 0.19149 0.20539 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.699129 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.218286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.709887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136792 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130915 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 0.860820 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.264978 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.257750 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.065909 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.063855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881701 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.878550 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.180857 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.164605 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.168232 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.168265 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910163 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.894843 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.888222 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.904692 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.850436 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.848052 Mulliken atomic charges: 1 1 C 0.300871 2 O -0.218286 3 C 0.290113 4 C -0.136792 5 C -0.130915 6 H 0.146940 7 H 0.139180 8 O -0.264978 9 O -0.257750 10 C -0.065909 11 C -0.063855 12 H 0.118299 13 H 0.121450 14 C -0.180857 15 C -0.164605 16 C -0.168232 17 C -0.168265 18 H 0.089837 19 H 0.105157 20 H 0.111778 21 H 0.095308 22 H 0.149564 23 H 0.151948 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.300871 2 O -0.218286 3 C 0.290113 4 C 0.010148 5 C 0.008265 6 H 0.000000 7 H 0.000000 8 O -0.264978 9 O -0.257750 10 C 0.055541 11 C 0.054444 12 H 0.000000 13 H 0.000000 14 C -0.031293 15 C -0.012657 16 C 0.038853 17 C 0.026730 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.077493 2 O -0.850862 3 C 1.093825 4 C -0.163542 5 C -0.168071 6 H 0.095106 7 H 0.094321 8 O -0.680922 9 O -0.703750 10 C 0.030312 11 C 0.045092 12 H 0.060438 13 H 0.066708 14 C -0.177061 15 C -0.152176 16 C -0.064595 17 C -0.091301 18 H 0.036441 19 H 0.063450 20 H 0.070648 21 H 0.044336 22 H 0.136475 23 H 0.137981 Sum of APT charges= 0.00035 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.077493 2 O -0.850862 3 C 1.093825 4 C -0.068436 5 C -0.073750 6 H 0.000000 7 H 0.000000 8 O -0.680922 9 O -0.703750 10 C 0.097020 11 C 0.105530 12 H 0.000000 13 H 0.000000 14 C -0.040586 15 C -0.014195 16 C 0.050388 17 C 0.008589 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020107310 -0.052651774 0.012383164 2 8 -0.034514780 0.052560978 -0.028322815 3 6 0.057575831 0.015874279 0.010974580 4 6 0.030880038 -0.030187165 -0.000331995 5 6 0.007163847 -0.020384704 -0.014829042 6 1 0.002812437 0.033455351 0.015855220 7 1 -0.017869281 0.013752808 0.028835999 8 8 0.064203982 0.054561229 0.019431495 9 8 -0.066987408 -0.055631787 -0.014962935 10 6 0.009974516 0.020977060 -0.032959719 11 6 -0.029581908 0.018630697 -0.005157848 12 1 0.029568315 0.012542701 -0.009406051 13 1 -0.031265797 -0.006304854 0.008258667 14 6 0.035250116 -0.030268595 -0.014745117 15 6 -0.011610333 -0.016730982 0.047659950 16 6 0.023238713 0.021085335 0.021598378 17 6 -0.047245762 0.016816955 -0.000589511 18 1 0.016516395 -0.029055507 0.020065911 19 1 0.012177625 -0.004634101 -0.031827912 20 1 -0.011090371 -0.030935398 0.011565401 21 1 -0.012561931 0.003037442 -0.034443942 22 1 -0.017080882 0.001420787 -0.003154437 23 1 0.010553949 0.012069247 -0.005897442 ------------------------------------------------------------------- Cartesian Forces: Max 0.066987408 RMS 0.027531430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085160867 RMS 0.019527111 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. RFO step: Lambda= 1.34515641D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11205482 RMS(Int)= 0.00790480 Iteration 2 RMS(Cart)= 0.00941819 RMS(Int)= 0.00186748 Iteration 3 RMS(Cart)= 0.00003615 RMS(Int)= 0.00186724 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00186724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74974 -0.04679 0.00000 -0.11842 -0.11569 2.63405 R2 2.87380 0.00234 0.00000 -0.01114 -0.01163 2.86217 R3 2.37803 -0.08208 0.00000 -0.08546 -0.08546 2.29257 R4 2.76657 -0.05358 0.00000 -0.14831 -0.14639 2.62018 R5 2.90143 -0.01366 0.00000 -0.05813 -0.05981 2.84162 R6 2.37803 -0.08516 0.00000 -0.08573 -0.08573 2.29230 R7 2.85346 0.02627 0.00000 0.06581 0.06410 2.91756 R8 2.02201 0.03545 0.00000 0.08130 0.08130 2.10330 R9 2.94593 0.00334 0.00000 -0.01576 -0.01658 2.92935 R10 2.02201 0.03642 0.00000 0.08209 0.08209 2.10409 R11 2.83138 0.03096 0.00000 0.04275 0.04377 2.87515 R12 2.02201 0.03286 0.00000 0.07766 0.07766 2.09967 R13 2.92096 -0.01953 0.00000 -0.08041 -0.08006 2.84090 R14 2.94475 0.00029 0.00000 -0.02813 -0.02851 2.91624 R15 2.02201 0.03337 0.00000 0.07705 0.07705 2.09906 R16 2.92213 -0.02121 0.00000 -0.08109 -0.08156 2.84057 R17 2.83828 0.02816 0.00000 0.05123 0.05128 2.88956 R18 2.59061 -0.01801 0.00000 -0.04700 -0.04674 2.54388 R19 2.02201 0.01314 0.00000 0.04152 0.04152 2.06353 R20 2.02201 0.01312 0.00000 0.04123 0.04123 2.06323 R21 2.93077 -0.00352 0.00000 -0.05008 -0.05041 2.88036 R22 2.02201 0.03421 0.00000 0.07857 0.07857 2.10058 R23 2.02201 0.03617 0.00000 0.08309 0.08309 2.10510 R24 2.02201 0.03751 0.00000 0.09000 0.09000 2.11201 R25 2.02201 0.03403 0.00000 0.07820 0.07820 2.10021 A1 1.93538 -0.00370 0.00000 -0.01305 -0.01385 1.92153 A2 2.17390 -0.02989 0.00000 -0.14048 -0.14017 2.03373 A3 2.17362 0.03358 0.00000 0.15274 0.15265 2.32627 A4 1.79168 0.02977 0.00000 0.10188 0.10417 1.89585 A5 1.96627 -0.00540 0.00000 -0.02688 -0.02975 1.93652 A6 2.15853 -0.02536 0.00000 -0.12821 -0.12723 2.03130 A7 2.15818 0.03065 0.00000 0.15398 0.15437 2.31254 A8 1.74545 0.00126 0.00000 0.03873 0.03689 1.78235 A9 1.97624 -0.00603 0.00000 -0.04215 -0.04080 1.93544 A10 2.01559 0.00981 0.00000 -0.00679 -0.00507 2.01052 A11 1.98658 0.00156 0.00000 -0.03115 -0.03004 1.95654 A12 1.92059 0.00285 0.00000 -0.03430 -0.03522 1.88537 A13 1.82508 -0.00830 0.00000 0.06786 0.06738 1.89246 A14 1.81439 -0.01574 0.00000 -0.03065 -0.03384 1.78055 A15 1.92013 -0.00201 0.00000 -0.02579 -0.02610 1.89404 A16 1.94048 0.01552 0.00000 0.03835 0.04225 1.98273 A17 1.93782 0.00288 0.00000 0.00884 0.00878 1.94660 A18 1.86199 -0.00540 0.00000 0.03465 0.03377 1.89576 A19 1.98116 0.00316 0.00000 -0.02367 -0.02390 1.95726 A20 1.97115 0.00085 0.00000 -0.03374 -0.03273 1.93842 A21 1.88946 -0.01087 0.00000 0.00196 -0.00237 1.88708 A22 1.89140 0.01701 0.00000 -0.00481 -0.00605 1.88535 A23 1.96058 0.00249 0.00000 0.01157 0.01457 1.97515 A24 1.91275 -0.00385 0.00000 0.02711 0.02793 1.94067 A25 1.83222 -0.00545 0.00000 -0.00031 -0.00030 1.83192 A26 1.92086 -0.00391 0.00000 0.00757 0.00816 1.92901 A27 1.83434 -0.00697 0.00000 -0.01448 -0.01622 1.81812 A28 1.87540 0.00640 0.00000 0.00858 0.00808 1.88348 A29 1.95657 0.00743 0.00000 0.01335 0.01627 1.97285 A30 1.95895 0.00844 0.00000 -0.00944 -0.00995 1.94901 A31 1.91192 -0.01244 0.00000 -0.00592 -0.00685 1.90508 A32 1.93325 0.00870 0.00000 0.05049 0.04628 1.97953 A33 2.17422 -0.01107 0.00000 -0.06893 -0.06680 2.10742 A34 2.17564 0.00234 0.00000 0.01828 0.02033 2.19597 A35 1.93367 0.01350 0.00000 0.04953 0.04454 1.97821 A36 2.17397 -0.01380 0.00000 -0.06715 -0.06469 2.10928 A37 2.17545 0.00037 0.00000 0.01778 0.02024 2.19569 A38 1.91047 -0.00108 0.00000 -0.00735 -0.00913 1.90134 A39 1.98523 -0.00480 0.00000 -0.04412 -0.04310 1.94213 A40 1.83493 0.00988 0.00000 0.04240 0.04286 1.87779 A41 1.87989 0.00318 0.00000 0.05072 0.05120 1.93109 A42 1.94078 -0.00411 0.00000 -0.02546 -0.02501 1.91577 A43 1.91340 -0.00329 0.00000 -0.01895 -0.01849 1.89491 A44 1.83449 0.00688 0.00000 0.05805 0.05640 1.89089 A45 1.85418 0.00671 0.00000 0.03995 0.04047 1.89465 A46 2.00986 -0.00925 0.00000 -0.06200 -0.06167 1.94819 A47 1.96956 -0.00616 0.00000 -0.03673 -0.03756 1.93200 A48 1.89466 0.00157 0.00000 0.03781 0.03815 1.93280 A49 1.90247 -0.00003 0.00000 -0.03750 -0.03717 1.86530 D1 -0.18535 -0.00026 0.00000 0.01582 0.01811 -0.16724 D2 2.93189 0.00007 0.00000 -0.01624 -0.01093 2.92095 D3 0.47614 -0.01169 0.00000 -0.10071 -0.10071 0.37543 D4 -1.59994 -0.00537 0.00000 -0.08156 -0.08138 -1.68132 D5 -2.64110 -0.01096 0.00000 -0.06373 -0.05941 -2.70051 D6 -0.17741 0.00314 0.00000 0.04901 0.04988 -0.12753 D7 2.94282 -0.00185 0.00000 -0.00523 0.00072 2.94355 D8 0.45662 -0.00892 0.00000 -0.10198 -0.10314 0.35348 D9 2.57669 -0.00912 0.00000 -0.13502 -0.13585 2.44084 D10 -2.66362 -0.00313 0.00000 -0.04373 -0.03878 -2.70240 D11 -0.52356 0.01264 0.00000 0.10716 0.10898 -0.41458 D12 1.54038 0.00271 0.00000 0.06364 0.06378 1.60416 D13 -2.63622 0.01829 0.00000 0.14796 0.14917 -2.48705 D14 -0.97716 0.00075 0.00000 0.01538 0.01319 -0.96396 D15 -3.08710 -0.00191 0.00000 0.00395 -0.00092 -3.08802 D16 -2.93644 -0.00851 0.00000 -0.00643 -0.00667 -2.94311 D17 1.41567 0.00808 0.00000 0.00192 0.00318 1.41885 D18 -2.68520 0.00376 0.00000 -0.00527 -0.00226 -2.68747 D19 -2.90024 -0.00585 0.00000 0.00341 0.00406 -2.89618 D20 1.31457 -0.00283 0.00000 -0.14459 -0.14402 1.17054 D21 -1.84045 -0.00515 0.00000 -0.15677 -0.15435 -1.99481 D22 -2.78006 -0.00803 0.00000 -0.17847 -0.17776 -2.95782 D23 -0.75293 0.00405 0.00000 -0.04774 -0.04736 -0.80030 D24 1.35063 0.00413 0.00000 -0.01759 -0.01728 1.33335 D25 -2.91102 -0.00558 0.00000 -0.02011 -0.02046 -2.93148 D26 -0.69188 -0.01564 0.00000 -0.16845 -0.16718 -0.85906 D27 2.43556 -0.01081 0.00000 -0.15616 -0.15406 2.28150 D28 -2.77818 -0.01061 0.00000 -0.17582 -0.17562 -2.95380 D29 1.28740 -0.00234 0.00000 -0.02164 -0.02097 1.26642 D30 -0.80413 -0.00186 0.00000 -0.02712 -0.02847 -0.83260 D31 -2.88171 0.00226 0.00000 -0.01230 -0.01161 -2.89331 D32 -0.46655 0.00784 0.00000 0.16900 0.17258 -0.29396 D33 2.68920 0.00314 0.00000 0.15753 0.15952 2.84872 D34 2.68848 0.01029 0.00000 0.18200 0.18433 2.87281 D35 -0.47776 0.00321 0.00000 0.07989 0.08050 -0.39726 D36 1.53534 0.01224 0.00000 0.14377 0.14297 1.67831 D37 -2.64435 0.00776 0.00000 0.10618 0.10678 -2.53757 Item Value Threshold Converged? Maximum Force 0.085161 0.000450 NO RMS Force 0.019527 0.000300 NO Maximum Displacement 0.429659 0.001800 NO RMS Displacement 0.112085 0.001200 NO Predicted change in Energy=-6.528857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.246205 2.462307 0.556513 2 8 0 -2.899139 2.545843 0.904847 3 6 0 -2.415984 3.784461 0.511299 4 6 0 -3.440215 4.527996 -0.300665 5 6 0 -4.750212 3.815236 0.098737 6 1 0 -3.452236 5.607947 -0.031642 7 1 0 -5.243226 4.319123 0.960583 8 8 0 -4.754069 1.362175 0.616378 9 8 0 -1.320918 4.094180 0.931245 10 6 0 -5.657236 3.746634 -1.120878 11 6 0 -3.278020 4.407584 -1.837594 12 1 0 -2.258937 4.722600 -2.147517 13 1 0 -6.695304 3.475732 -0.831799 14 6 0 -5.568734 5.061659 -1.843995 15 6 0 -4.360742 5.290556 -2.392185 16 6 0 -5.063013 2.712624 -2.100271 17 6 0 -3.564029 2.957256 -2.228564 18 1 0 -2.993868 2.284707 -1.541770 19 1 0 -3.215824 2.734934 -3.260309 20 1 0 -5.262773 1.673464 -1.759904 21 1 0 -5.555189 2.863136 -3.088219 22 1 0 -6.436115 5.721687 -1.910449 23 1 0 -4.139148 6.031315 -3.163051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393880 0.000000 3 C 2.258283 1.386540 0.000000 4 C 2.377276 2.382216 1.503722 0.000000 5 C 1.514595 2.384878 2.370607 1.543904 0.000000 6 H 3.297175 3.249524 2.166496 1.113020 2.217105 7 H 2.145947 2.939791 2.912218 2.210254 1.113438 8 O 1.213178 2.219245 3.368257 3.548183 2.507085 9 O 3.370569 2.211069 1.213034 2.489422 3.539907 10 C 2.540501 3.626645 3.629207 2.489670 1.521466 11 C 3.233146 3.336257 2.578504 1.550147 2.503518 12 H 4.045978 3.803295 2.823840 2.200943 3.474970 13 H 2.992077 4.276856 4.495754 3.461931 2.182783 14 C 3.777321 4.583906 4.137448 2.682770 2.449031 15 C 4.087411 4.532125 3.805342 2.409009 2.921121 16 C 2.790759 3.706872 3.869870 3.027809 2.479764 17 C 2.909809 3.229489 3.083687 2.489848 2.749452 18 H 2.450037 2.462336 2.607356 2.602290 2.849303 19 H 3.962845 4.181455 3.995782 3.467695 3.847673 20 H 2.649806 3.667248 4.209380 3.687743 2.881744 21 H 3.893350 4.806230 4.864152 3.874961 3.422158 22 H 4.637367 5.524679 5.077319 3.604403 3.242477 23 H 5.156009 5.498539 4.638803 3.307828 3.990447 6 7 8 9 10 6 H 0.000000 7 H 2.419344 0.000000 8 O 4.487904 3.016835 0.000000 9 O 2.785886 3.928862 4.398809 0.000000 10 C 3.084307 2.198097 3.085355 4.809953 0.000000 11 C 2.175473 3.420476 4.180337 3.405134 2.571227 12 H 2.585485 4.327709 5.015701 3.279263 3.681703 13 H 3.962838 2.456109 3.214457 5.689888 1.111099 14 C 2.839475 2.919414 4.517001 5.165454 1.503337 15 C 2.549174 3.600488 4.963702 4.660154 2.383446 16 C 3.905986 3.461523 3.049482 5.010196 1.543207 17 C 3.444579 3.852926 3.471912 4.038383 2.496317 18 H 3.678928 3.931950 2.933765 3.491240 3.067231 19 H 4.328324 4.943273 4.390828 4.796597 3.400176 20 H 4.663163 3.794858 2.449979 5.351670 2.204992 21 H 4.615091 4.313933 4.076606 5.966625 2.159030 22 H 3.527944 3.410719 5.312202 6.073652 2.265152 23 H 3.233699 4.599451 6.038467 5.334620 3.419770 11 12 13 14 15 11 C 0.000000 12 H 1.110773 0.000000 13 H 3.682092 4.792405 0.000000 14 C 2.382273 3.340934 2.192913 0.000000 15 C 1.503163 2.190896 3.343437 1.346161 0.000000 16 C 2.475498 3.450374 2.203572 2.416484 2.687775 17 C 1.529088 2.196878 3.467658 2.931764 2.470994 18 H 2.162143 2.617322 3.952623 3.799044 3.409792 19 H 2.196758 2.470780 4.307346 3.599414 2.931839 20 H 3.379452 4.297732 2.482276 3.403021 3.781110 21 H 3.022397 3.899718 2.601263 2.526218 2.793480 22 H 3.421366 4.301534 2.504992 1.091973 2.173733 23 H 2.266027 2.505841 4.301125 2.173443 1.091816 16 17 18 19 20 16 C 0.000000 17 C 1.524223 0.000000 18 H 2.185497 1.117628 0.000000 19 H 2.181352 1.111383 1.790348 0.000000 20 H 1.111578 2.180251 2.359900 2.750988 0.000000 21 H 1.113971 2.170848 3.047368 2.349187 1.807000 22 H 3.312991 3.999019 4.878302 4.594899 4.217524 23 H 3.605099 3.264026 4.239963 3.424634 4.714045 21 22 23 21 H 0.000000 22 H 3.214730 0.000000 23 H 3.471042 2.634566 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081571 1.240626 -0.271544 2 8 0 2.101609 0.378931 0.128337 3 6 0 1.694438 -0.926290 -0.102101 4 6 0 0.252780 -0.972794 -0.527116 5 6 0 0.013358 0.470634 -1.019896 6 1 0 0.101458 -1.722027 -1.336168 7 1 0 0.207482 0.567082 -2.112031 8 8 0 1.181083 2.397665 0.079397 9 8 0 2.548456 -1.782352 -0.005858 10 6 0 -1.404542 0.880954 -0.651041 11 6 0 -0.760811 -1.266266 0.608429 12 1 0 -0.497469 -2.210325 1.131134 13 1 0 -1.708621 1.800464 -1.195629 14 6 0 -2.312552 -0.288459 -0.911840 15 6 0 -2.089141 -1.332561 -0.092031 16 6 0 -1.457889 1.093888 0.876474 17 6 0 -0.756227 -0.071969 1.563282 18 1 0 0.304135 0.189606 1.800565 19 1 0 -1.251661 -0.316669 2.527563 20 1 0 -0.988595 2.059113 1.165802 21 1 0 -2.530624 1.117149 1.175859 22 1 0 -3.079644 -0.237552 -1.687329 23 1 0 -2.771566 -2.167381 0.079529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3484756 0.9119548 0.6927231 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 435.2242515317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.101D+01 DiagD=T ESCF= 11.007995 Diff= 0.667D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -2.732120 Diff=-0.137D+02 RMSDP= 0.559D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -3.736228 Diff=-0.100D+01 RMSDP= 0.286D-02. It= 4 PL= 0.459D-02 DiagD=F ESCF= -3.920778 Diff=-0.185D+00 RMSDP= 0.447D-03. It= 5 PL= 0.266D-02 DiagD=F ESCF= -3.872993 Diff= 0.478D-01 RMSDP= 0.228D-03. It= 6 PL= 0.141D-02 DiagD=F ESCF= -3.874256 Diff=-0.126D-02 RMSDP= 0.255D-03. It= 7 PL= 0.993D-04 DiagD=F ESCF= -3.875292 Diff=-0.104D-02 RMSDP= 0.129D-04. It= 8 PL= 0.581D-04 DiagD=F ESCF= -3.874768 Diff= 0.524D-03 RMSDP= 0.708D-05. It= 9 PL= 0.310D-04 DiagD=F ESCF= -3.874769 Diff=-0.120D-05 RMSDP= 0.844D-05. It= 10 PL= 0.491D-05 DiagD=F ESCF= -3.874771 Diff=-0.113D-05 RMSDP= 0.809D-06. It= 11 PL= 0.253D-05 DiagD=F ESCF= -3.874770 Diff= 0.531D-06 RMSDP= 0.541D-06. It= 12 PL= 0.183D-05 DiagD=F ESCF= -3.874770 Diff=-0.630D-08 RMSDP= 0.951D-06. It= 13 PL= 0.722D-06 DiagD=F ESCF= -3.874770 Diff=-0.120D-07 RMSDP= 0.535D-07. Energy= -0.142397964055 NIter= 14. Dipole moment= -1.822057 -0.453704 -0.574796 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006591023 0.005964536 -0.001691230 2 8 0.002852553 -0.012321574 0.007291785 3 6 0.000806191 0.009307608 -0.006345535 4 6 0.002198661 0.003913684 -0.003165979 5 6 -0.001748194 -0.001368994 -0.000166472 6 1 0.001468930 0.003827280 0.003454413 7 1 -0.003288577 0.002831865 0.002024947 8 8 -0.006048434 -0.013773935 0.006852476 9 8 0.017321531 0.002295294 0.003241755 10 6 -0.001080132 -0.002539830 -0.000920102 11 6 0.002841607 0.000061637 0.001461190 12 1 0.003367453 0.001489788 -0.001460830 13 1 -0.003866722 -0.000459624 0.000362484 14 6 -0.003279712 0.001800424 -0.005244203 15 6 -0.000231840 0.005181816 0.001646798 16 6 -0.000301964 -0.000139145 0.000680227 17 6 -0.002921752 0.001168372 -0.001286760 18 1 0.001604821 -0.003770109 0.000354591 19 1 0.000575092 0.001638608 -0.004587741 20 1 -0.001414448 -0.003548084 0.002460427 21 1 -0.002166725 -0.002306313 -0.004390453 22 1 -0.002627727 -0.003085500 -0.004202392 23 1 0.002530410 0.003832195 0.003630605 ------------------------------------------------------------------- Cartesian Forces: Max 0.017321531 RMS 0.004489298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017345341 RMS 0.004793752 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9029000E-02 0.3505249E-01 0.2575851 Update second derivatives using D2CorL and points 1 2 Trust test= 9.58D-01 RLast= 8.16D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.84869277D-03. Quartic linear search produced a step of 0.08739. Iteration 1 RMS(Cart)= 0.11569413 RMS(Int)= 0.00630629 Iteration 2 RMS(Cart)= 0.00791316 RMS(Int)= 0.00109651 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00109626 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.01183 -0.01011 0.01923 0.01065 2.64470 R2 2.86217 0.00821 -0.00102 0.00213 0.00084 2.86301 R3 2.29257 0.01536 -0.00747 0.02111 0.01364 2.30622 R4 2.62018 0.01623 -0.01279 0.05705 0.04557 2.66575 R5 2.84162 0.00825 -0.00523 0.01025 0.00437 2.84599 R6 2.29230 0.01735 -0.00749 0.01928 0.01179 2.30409 R7 2.91756 0.01338 0.00560 -0.00027 0.00405 2.92160 R8 2.10330 0.00453 0.00710 0.00512 0.01222 2.11553 R9 2.92935 0.00127 -0.00145 -0.01405 -0.01573 2.91363 R10 2.10409 0.00431 0.00717 0.00469 0.01186 2.11595 R11 2.87515 0.01187 0.00383 0.01687 0.02117 2.89633 R12 2.09967 0.00382 0.00679 0.00546 0.01225 2.11192 R13 2.84090 0.00553 -0.00700 0.00217 -0.00468 2.83622 R14 2.91624 0.00342 -0.00249 -0.00905 -0.01162 2.90462 R15 2.09906 0.00392 0.00673 0.00557 0.01230 2.11136 R16 2.84057 0.00369 -0.00713 0.00340 -0.00389 2.83668 R17 2.88956 0.00668 0.00448 0.00658 0.01087 2.90043 R18 2.54388 0.00343 -0.00408 -0.00372 -0.00777 2.53611 R19 2.06353 0.00048 0.00363 0.00044 0.00407 2.06760 R20 2.06323 0.00055 0.00360 0.00014 0.00374 2.06697 R21 2.88036 0.00472 -0.00441 0.00220 -0.00259 2.87778 R22 2.10058 0.00432 0.00687 0.00675 0.01362 2.11420 R23 2.10510 0.00454 0.00726 0.00309 0.01036 2.11546 R24 2.11201 0.00331 0.00787 0.00326 0.01112 2.12313 R25 2.10021 0.00411 0.00683 0.00416 0.01099 2.11120 A1 1.92153 -0.00038 -0.00121 0.01353 0.01007 1.93160 A2 2.03373 -0.00249 -0.01225 -0.00032 -0.01226 2.02147 A3 2.32627 0.00302 0.01334 -0.00981 0.00384 2.33011 A4 1.89585 0.00210 0.00910 -0.00112 0.00782 1.90367 A5 1.93652 -0.00374 -0.00260 -0.00732 -0.01302 1.92350 A6 2.03130 0.00090 -0.01112 0.00813 -0.00281 2.02849 A7 2.31254 0.00282 0.01349 0.00497 0.01865 2.33119 A8 1.78235 0.00374 0.00322 0.03081 0.03255 1.81490 A9 1.93544 -0.00370 -0.00357 -0.01219 -0.01499 1.92045 A10 2.01052 0.00264 -0.00044 -0.03459 -0.03305 1.97747 A11 1.95654 0.00043 -0.00262 -0.00167 -0.00398 1.95256 A12 1.88537 0.00353 -0.00308 0.00407 -0.00010 1.88527 A13 1.89246 -0.00577 0.00589 0.01411 0.01950 1.91196 A14 1.78055 0.00060 -0.00296 0.01817 0.01304 1.79359 A15 1.89404 0.00057 -0.00228 0.00558 0.00323 1.89727 A16 1.98273 0.00002 0.00369 -0.01230 -0.00614 1.97659 A17 1.94660 -0.00091 0.00077 -0.00012 0.00110 1.94770 A18 1.89576 -0.00284 0.00295 0.01583 0.01749 1.91325 A19 1.95726 0.00232 -0.00209 -0.02329 -0.02540 1.93186 A20 1.93842 0.00003 -0.00286 -0.00672 -0.00873 1.92969 A21 1.88708 -0.00121 -0.00021 0.00794 0.00517 1.89226 A22 1.88535 0.00619 -0.00053 0.00371 0.00244 1.88779 A23 1.97515 -0.00237 0.00127 -0.00363 -0.00071 1.97444 A24 1.94067 0.00136 0.00244 -0.00272 0.00008 1.94076 A25 1.83192 -0.00383 -0.00003 0.00251 0.00264 1.83456 A26 1.92901 -0.00118 0.00071 0.00218 0.00364 1.93265 A27 1.81812 0.00159 -0.00142 0.00003 -0.00300 1.81512 A28 1.88348 0.00138 0.00071 0.00491 0.00472 1.88820 A29 1.97285 0.00057 0.00142 0.00025 0.00338 1.97623 A30 1.94901 0.00139 -0.00087 -0.01079 -0.01158 1.93742 A31 1.90508 -0.00374 -0.00060 0.00453 0.00370 1.90878 A32 1.97953 0.00153 0.00404 0.01471 0.01510 1.99462 A33 2.10742 -0.00196 -0.00584 -0.01440 -0.01895 2.08846 A34 2.19597 0.00040 0.00178 -0.00143 0.00156 2.19753 A35 1.97821 0.00165 0.00389 0.01056 0.01050 1.98871 A36 2.10928 -0.00226 -0.00565 -0.01714 -0.02134 2.08795 A37 2.19569 0.00060 0.00177 0.00653 0.00968 2.20537 A38 1.90134 0.00025 -0.00080 -0.00444 -0.00709 1.89425 A39 1.94213 -0.00114 -0.00377 -0.01622 -0.01933 1.92280 A40 1.87779 0.00350 0.00375 0.01622 0.02029 1.89807 A41 1.93109 -0.00021 0.00447 -0.00225 0.00227 1.93336 A42 1.91577 0.00121 -0.00219 0.01365 0.01179 1.92756 A43 1.89491 -0.00348 -0.00162 -0.00601 -0.00729 1.88762 A44 1.89089 0.00216 0.00493 0.02674 0.03017 1.92106 A45 1.89465 0.00120 0.00354 0.00329 0.00749 1.90215 A46 1.94819 -0.00390 -0.00539 -0.02408 -0.02903 1.91916 A47 1.93200 -0.00087 -0.00328 -0.02759 -0.03087 1.90114 A48 1.93280 -0.00121 0.00333 -0.00438 -0.00060 1.93220 A49 1.86530 0.00261 -0.00325 0.02500 0.02218 1.88748 D1 -0.16724 0.00073 0.00158 0.02125 0.02298 -0.14426 D2 2.92095 0.00328 -0.00096 0.07596 0.07527 2.99622 D3 0.37543 -0.00389 -0.00880 -0.08065 -0.08924 0.28619 D4 -1.68132 -0.00338 -0.00711 -0.09177 -0.09839 -1.77971 D5 -2.70051 -0.00675 -0.00519 -0.14854 -0.15352 -2.85403 D6 -0.12753 0.00255 0.00436 0.05390 0.05807 -0.06946 D7 2.94355 0.00238 0.00006 0.12609 0.12594 3.06949 D8 0.35348 -0.00473 -0.00901 -0.10090 -0.10978 0.24370 D9 2.44084 -0.00385 -0.01187 -0.09122 -0.10333 2.33750 D10 -2.70240 -0.00433 -0.00339 -0.18867 -0.19223 -2.89463 D11 -0.41458 0.00353 0.00952 0.09881 0.10947 -0.30511 D12 1.60416 0.00412 0.00557 0.11503 0.12083 1.72499 D13 -2.48705 0.00551 0.01304 0.09603 0.11001 -2.37704 D14 -0.96396 0.00284 0.00115 -0.00859 -0.00911 -0.97308 D15 -3.08802 0.00183 -0.00008 -0.01005 -0.01327 -3.10130 D16 -2.94311 -0.00557 -0.00058 -0.03010 -0.03069 -2.97380 D17 1.41885 -0.00284 0.00028 -0.06051 -0.05873 1.36012 D18 -2.68747 -0.00666 -0.00020 -0.06403 -0.06185 -2.74931 D19 -2.89618 -0.00384 0.00035 -0.03532 -0.03530 -2.93148 D20 1.17054 -0.00150 -0.01259 -0.08910 -0.10176 1.06879 D21 -1.99481 -0.00268 -0.01349 -0.13754 -0.15044 -2.14525 D22 -2.95782 -0.00394 -0.01553 -0.09436 -0.10965 -3.06747 D23 -0.80030 0.00008 -0.00414 -0.05250 -0.05583 -0.85613 D24 1.33335 -0.00076 -0.00151 -0.06890 -0.06992 1.26343 D25 -2.93148 -0.00491 -0.00179 -0.04489 -0.04665 -2.97813 D26 -0.85906 -0.00418 -0.01461 -0.09622 -0.11038 -0.96944 D27 2.28150 -0.00408 -0.01346 -0.14525 -0.15771 2.12379 D28 -2.95380 -0.00407 -0.01535 -0.09901 -0.11470 -3.06850 D29 1.26642 -0.00155 -0.00183 -0.04062 -0.04310 1.22332 D30 -0.83260 -0.00245 -0.00249 -0.02489 -0.02797 -0.86057 D31 -2.89331 -0.00123 -0.00101 -0.04138 -0.04270 -2.93601 D32 -0.29396 0.00571 0.01508 0.13314 0.14888 -0.14509 D33 2.84872 0.00561 0.01394 0.18506 0.19999 3.04871 D34 2.87281 0.00699 0.01611 0.18468 0.20143 3.07424 D35 -0.39726 0.00248 0.00703 0.08437 0.09166 -0.30560 D36 1.67831 0.00476 0.01249 0.08861 0.10061 1.77891 D37 -2.53757 0.00388 0.00933 0.10906 0.11890 -2.41867 Item Value Threshold Converged? Maximum Force 0.017345 0.000450 NO RMS Force 0.004794 0.000300 NO Maximum Displacement 0.428138 0.001800 NO RMS Displacement 0.116169 0.001200 NO Predicted change in Energy=-9.908966D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.311464 2.496718 0.630124 2 8 0 -2.944481 2.518993 0.929303 3 6 0 -2.388671 3.726098 0.456106 4 6 0 -3.429218 4.521898 -0.286928 5 6 0 -4.763383 3.839368 0.093092 6 1 0 -3.399962 5.591939 0.040810 7 1 0 -5.291711 4.393533 0.910117 8 8 0 -4.885058 1.440750 0.842939 9 8 0 -1.213235 3.917088 0.717816 10 6 0 -5.655077 3.725420 -1.148267 11 6 0 -3.274838 4.447274 -1.819187 12 1 0 -2.251184 4.769766 -2.129753 13 1 0 -6.695834 3.438801 -0.859019 14 6 0 -5.588352 5.022315 -1.900728 15 6 0 -4.360978 5.344361 -2.337695 16 6 0 -5.033113 2.682746 -2.090888 17 6 0 -3.553953 3.003533 -2.259010 18 1 0 -2.953958 2.303406 -1.617051 19 1 0 -3.236832 2.860200 -3.320624 20 1 0 -5.171065 1.654112 -1.673082 21 1 0 -5.558422 2.731497 -3.078230 22 1 0 -6.508848 5.576695 -2.106803 23 1 0 -4.101495 6.196644 -2.972255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399516 0.000000 3 C 2.288840 1.410652 0.000000 4 C 2.391798 2.392868 1.506033 0.000000 5 C 1.515039 2.398133 2.404967 1.546046 0.000000 6 H 3.280018 3.231080 2.162532 1.119489 2.221071 7 H 2.153413 3.003957 3.013177 2.217718 1.119714 8 O 1.220397 2.221690 3.406523 3.590201 2.516038 9 O 3.409422 2.235309 1.219270 2.507167 3.605533 10 C 2.545129 3.622029 3.639151 2.516094 1.532669 11 C 3.298241 3.373663 2.546046 1.541824 2.498425 12 H 4.126551 3.860630 2.791919 2.201183 3.481066 13 H 2.964843 4.256383 4.512620 3.488720 2.191195 14 C 3.796617 4.611480 4.180048 2.741647 2.460743 15 C 4.113329 4.545596 3.783398 2.397972 2.887155 16 C 2.821222 3.675698 3.816914 3.034672 2.486021 17 C 3.029485 3.282008 3.041683 2.492007 2.773757 18 H 2.632487 2.555482 2.577127 2.629983 2.925370 19 H 4.110397 4.273613 3.966465 3.464327 3.865564 20 H 2.598780 3.532436 4.070415 3.630379 2.839176 21 H 3.919429 4.789381 4.850575 3.940865 3.452065 22 H 4.669639 5.592155 5.193175 3.729432 3.302195 23 H 5.168238 5.485067 4.559718 3.235385 3.923162 6 7 8 9 10 6 H 0.000000 7 H 2.402204 0.000000 8 O 4.481216 2.981411 0.000000 9 O 2.836413 4.110710 4.430597 0.000000 10 C 3.159642 2.194392 3.126908 4.821718 0.000000 11 C 2.187580 3.394078 4.326536 3.311751 2.576188 12 H 2.589788 4.315920 5.182330 3.148499 3.693299 13 H 4.038374 2.452125 3.188696 5.724863 1.117582 14 C 2.980452 2.895551 4.566174 5.217274 1.500862 15 C 2.577234 3.509789 5.062537 4.613192 2.389644 16 C 3.959132 3.464058 3.189329 4.899376 1.537057 17 C 3.465939 3.872373 3.719707 3.895515 2.483867 18 H 3.709700 4.027443 3.244207 3.329518 3.088354 19 H 4.334541 4.947000 4.697526 4.639068 3.363874 20 H 4.645505 3.767214 2.541198 5.147997 2.190894 21 H 4.750736 4.329020 4.182705 5.890351 2.173013 22 H 3.778577 3.461662 5.333265 6.227060 2.252761 23 H 3.152203 4.443044 6.147212 5.211051 3.442020 11 12 13 14 15 11 C 0.000000 12 H 1.117282 0.000000 13 H 3.693528 4.810524 0.000000 14 C 2.385302 3.354537 2.195265 0.000000 15 C 1.501105 2.196504 3.356962 1.342050 0.000000 16 C 2.505776 3.477972 2.203126 2.412061 2.756243 17 C 1.534841 2.198521 3.467109 2.888360 2.477288 18 H 2.177153 2.615280 3.983136 3.796442 3.427309 19 H 2.185077 2.456851 4.284737 3.495782 2.898432 20 H 3.379168 4.294363 2.484499 3.401579 3.836129 21 H 3.121512 3.998996 2.592081 2.575899 2.968051 22 H 3.437605 4.333516 2.482442 1.094128 2.172702 23 H 2.252381 2.483836 4.336134 2.176686 1.093794 16 17 18 19 20 16 C 0.000000 17 C 1.522853 0.000000 18 H 2.165942 1.123514 0.000000 19 H 2.184116 1.117199 1.814442 0.000000 20 H 1.118785 2.186161 2.310906 2.812526 0.000000 21 H 1.119451 2.182434 3.016875 2.337755 1.812524 22 H 3.248536 3.921190 4.857111 4.422532 4.167065 23 H 3.740615 3.317300 4.279104 3.464226 4.844216 21 22 23 21 H 0.000000 22 H 3.153115 0.000000 23 H 3.760467 2.632241 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.134173 1.247464 -0.255498 2 8 0 2.118975 0.322119 0.108573 3 6 0 1.645462 -0.981089 -0.150991 4 6 0 0.219893 -0.930044 -0.633984 5 6 0 -0.003624 0.559666 -0.981926 6 1 0 0.094293 -1.590765 -1.528929 7 1 0 0.106106 0.747265 -2.080346 8 8 0 1.349660 2.405849 0.062429 9 8 0 2.433644 -1.890070 0.046853 10 6 0 -1.387769 1.000313 -0.493003 11 6 0 -0.805041 -1.326150 0.447603 12 1 0 -0.575145 -2.339513 0.858167 13 1 0 -1.656079 1.997364 -0.920658 14 6 0 -2.376868 -0.074544 -0.837896 15 6 0 -2.125937 -1.260745 -0.262517 16 6 0 -1.361997 1.043223 1.043239 17 6 0 -0.768881 -0.263052 1.554063 18 1 0 0.298774 -0.085296 1.855391 19 1 0 -1.327520 -0.626612 2.450657 20 1 0 -0.758464 1.917263 1.394640 21 1 0 -2.409483 1.169690 1.417337 22 1 0 -3.248666 0.168906 -1.452565 23 1 0 -2.758510 -2.151744 -0.311064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3192190 0.9126630 0.6828734 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.9911770336 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 11.402559 Diff= 0.707D+01 RMSDP= 0.188D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= -2.916987 Diff=-0.143D+02 RMSDP= 0.589D-02. It= 3 PL= 0.168D-01 DiagD=F ESCF= -4.010017 Diff=-0.109D+01 RMSDP= 0.307D-02. It= 4 PL= 0.506D-02 DiagD=F ESCF= -4.216583 Diff=-0.207D+00 RMSDP= 0.442D-03. It= 5 PL= 0.186D-02 DiagD=F ESCF= -4.160777 Diff= 0.558D-01 RMSDP= 0.213D-03. It= 6 PL= 0.109D-02 DiagD=F ESCF= -4.161829 Diff=-0.105D-02 RMSDP= 0.224D-03. It= 7 PL= 0.170D-03 DiagD=F ESCF= -4.162588 Diff=-0.759D-03 RMSDP= 0.168D-04. It= 8 PL= 0.116D-03 DiagD=F ESCF= -4.162220 Diff= 0.368D-03 RMSDP= 0.109D-04. It= 9 PL= 0.761D-04 DiagD=F ESCF= -4.162223 Diff=-0.255D-05 RMSDP= 0.204D-04. It= 10 PL= 0.986D-05 DiagD=F ESCF= -4.162228 Diff=-0.536D-05 RMSDP= 0.983D-06. It= 11 PL= 0.713D-05 DiagD=F ESCF= -4.162225 Diff= 0.337D-05 RMSDP= 0.597D-06. It= 12 PL= 0.428D-05 DiagD=F ESCF= -4.162225 Diff=-0.786D-08 RMSDP= 0.874D-06. It= 13 PL= 0.745D-06 DiagD=F ESCF= -4.162225 Diff=-0.105D-07 RMSDP= 0.878D-07. Energy= -0.152961930965 NIter= 14. Dipole moment= -1.885242 -0.411073 -0.633919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001195086 -0.000426949 0.004067480 2 8 0.003915755 0.007180731 -0.002193345 3 6 -0.001091461 -0.009287163 0.000735632 4 6 0.002832930 0.003026583 0.002901758 5 6 -0.001862595 -0.001982449 -0.000667633 6 1 0.000666937 0.000137008 0.000986431 7 1 -0.000352366 0.000616388 -0.000220947 8 8 0.000452137 0.001081237 0.002169222 9 8 -0.002454080 -0.001898111 -0.000083915 10 6 -0.001443681 -0.002861512 0.001502176 11 6 0.003321022 -0.000524611 0.000629247 12 1 -0.000237420 0.000475505 -0.000254554 13 1 0.000014611 0.000439790 -0.000217304 14 6 -0.006684817 0.001928200 -0.003901421 15 6 0.002820806 0.005577089 -0.001185956 16 6 -0.000962932 -0.001806118 0.000011769 17 6 0.000952643 -0.000347522 -0.002126002 18 1 0.001649745 0.000468303 -0.002098787 19 1 -0.000024723 0.000347158 -0.000329607 20 1 -0.000006805 -0.000470118 0.000046172 21 1 -0.000160138 -0.001264011 -0.000083748 22 1 0.000197289 -0.000426089 -0.000199783 23 1 -0.000347772 0.000016660 0.000513115 ------------------------------------------------------------------- Cartesian Forces: Max 0.009287163 RMS 0.002339701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008117936 RMS 0.002140888 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1528333E-02 0.1266552E-01 0.1206688 Update second derivatives using D2CorL and points 2 3 Trust test= 1.07D+00 RLast= 6.60D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 6.41021567D-04. Quartic linear search produced a step of 0.44015. Iteration 1 RMS(Cart)= 0.12331996 RMS(Int)= 0.00550013 Iteration 2 RMS(Cart)= 0.00736011 RMS(Int)= 0.00157381 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00157377 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64470 0.00005 0.00469 0.00703 0.01383 2.65853 R2 2.86301 0.00135 0.00037 -0.00233 -0.00256 2.86045 R3 2.30622 -0.00077 0.00600 -0.00523 0.00078 2.30699 R4 2.66575 -0.00812 0.02006 -0.07150 -0.04936 2.61639 R5 2.84599 0.00186 0.00192 0.00958 0.01086 2.85685 R6 2.30409 -0.00268 0.00519 -0.00071 0.00448 2.30856 R7 2.92160 0.00382 0.00178 0.00266 0.00198 2.92358 R8 2.11553 0.00044 0.00538 -0.00215 0.00323 2.11876 R9 2.91363 0.00255 -0.00692 -0.00016 -0.00722 2.90640 R10 2.11595 0.00031 0.00522 -0.00008 0.00514 2.12109 R11 2.89633 0.00489 0.00932 -0.00107 0.00846 2.90478 R12 2.11192 -0.00018 0.00539 -0.00150 0.00389 2.11581 R13 2.83622 0.00546 -0.00206 0.01156 0.00981 2.84603 R14 2.90462 0.00395 -0.00511 0.00149 -0.00373 2.90088 R15 2.11136 -0.00001 0.00541 -0.00091 0.00450 2.11586 R16 2.83668 0.00368 -0.00171 0.01014 0.00860 2.84528 R17 2.90043 0.00130 0.00479 -0.00014 0.00428 2.90471 R18 2.53611 0.00487 -0.00342 0.00855 0.00572 2.54183 R19 2.06760 -0.00034 0.00179 -0.00325 -0.00146 2.06614 R20 2.06697 -0.00037 0.00165 -0.00247 -0.00083 2.06614 R21 2.87778 0.00348 -0.00114 0.00708 0.00523 2.88301 R22 2.11420 0.00045 0.00599 -0.00020 0.00579 2.11999 R23 2.11546 0.00009 0.00456 -0.00214 0.00242 2.11788 R24 2.12313 -0.00061 0.00490 -0.00228 0.00262 2.12575 R25 2.11120 0.00026 0.00484 -0.00123 0.00361 2.11481 A1 1.93160 0.00043 0.00443 0.00075 0.00125 1.93285 A2 2.02147 -0.00097 -0.00540 0.00045 -0.00348 2.01799 A3 2.33011 0.00054 0.00169 -0.00121 0.00194 2.33206 A4 1.90367 0.00161 0.00344 0.00936 0.01127 1.91494 A5 1.92350 0.00163 -0.00573 0.02273 0.01299 1.93649 A6 2.02849 -0.00259 -0.00123 -0.01288 -0.01272 2.01577 A7 2.33119 0.00096 0.00821 -0.00990 -0.00031 2.33088 A8 1.81490 -0.00072 0.01433 -0.00575 0.00529 1.82018 A9 1.92045 -0.00055 -0.00660 0.00174 -0.00391 1.91654 A10 1.97747 0.00368 -0.01455 -0.00577 -0.01616 1.96131 A11 1.95256 0.00055 -0.00175 0.00106 0.00030 1.95286 A12 1.88527 0.00217 -0.00004 0.00715 0.00438 1.88965 A13 1.91196 -0.00474 0.00858 0.00136 0.00968 1.92164 A14 1.79359 -0.00178 0.00574 0.00894 0.01072 1.80431 A15 1.89727 -0.00006 0.00142 0.00127 0.00365 1.90091 A16 1.97659 0.00153 -0.00270 -0.00609 -0.00489 1.97170 A17 1.94770 -0.00057 0.00048 -0.00624 -0.00490 1.94280 A18 1.91325 -0.00108 0.00770 0.00640 0.01119 1.92444 A19 1.93186 0.00170 -0.01118 -0.00372 -0.01430 1.91755 A20 1.92969 -0.00047 -0.00384 -0.00131 -0.00388 1.92581 A21 1.89226 -0.00020 0.00228 0.00009 -0.00039 1.89187 A22 1.88779 0.00287 0.00107 -0.00134 -0.00134 1.88646 A23 1.97444 -0.00188 -0.00031 -0.01260 -0.01152 1.96292 A24 1.94076 0.00202 0.00004 -0.00116 -0.00081 1.93994 A25 1.83456 -0.00223 0.00116 0.01747 0.01911 1.85367 A26 1.93265 -0.00028 0.00160 -0.00170 0.00124 1.93389 A27 1.81512 0.00245 -0.00132 0.02677 0.02317 1.83829 A28 1.88820 0.00052 0.00208 -0.00848 -0.00791 1.88029 A29 1.97623 -0.00018 0.00149 -0.01602 -0.01296 1.96327 A30 1.93742 -0.00195 -0.00510 0.00105 -0.00389 1.93353 A31 1.90878 -0.00024 0.00163 -0.00015 0.00180 1.91058 A32 1.99462 -0.00017 0.00665 -0.00714 -0.00378 1.99084 A33 2.08846 0.00010 -0.00834 0.00646 -0.00059 2.08787 A34 2.19753 0.00014 0.00069 0.00365 0.00564 2.20317 A35 1.98871 -0.00084 0.00462 0.00154 0.00277 1.99148 A36 2.08795 0.00081 -0.00939 0.00844 0.00043 2.08838 A37 2.20537 0.00009 0.00426 -0.00819 -0.00255 2.20282 A38 1.89425 0.00123 -0.00312 0.00898 0.00290 1.89715 A39 1.92280 0.00034 -0.00851 -0.00114 -0.00870 1.91410 A40 1.89807 0.00096 0.00893 0.00010 0.00962 1.90769 A41 1.93336 -0.00076 0.00100 -0.00440 -0.00337 1.92999 A42 1.92756 0.00028 0.00519 0.00037 0.00616 1.93372 A43 1.88762 -0.00201 -0.00321 -0.00392 -0.00653 1.88110 A44 1.92106 -0.00077 0.01328 -0.00078 0.00993 1.93099 A45 1.90215 -0.00069 0.00330 -0.00941 -0.00520 1.89694 A46 1.91916 -0.00069 -0.01278 0.00314 -0.00895 1.91021 A47 1.90114 0.00213 -0.01359 0.01040 -0.00324 1.89790 A48 1.93220 -0.00023 -0.00026 -0.00278 -0.00236 1.92985 A49 1.88748 0.00030 0.00976 -0.00063 0.00980 1.89728 D1 -0.14426 0.00072 0.01011 0.05191 0.06257 -0.08169 D2 2.99622 0.00093 0.03313 0.05287 0.08602 3.08224 D3 0.28619 -0.00275 -0.03928 -0.09277 -0.13235 0.15384 D4 -1.77971 -0.00117 -0.04331 -0.09072 -0.13386 -1.91357 D5 -2.85403 -0.00301 -0.06757 -0.09396 -0.16155 -3.01558 D6 -0.06946 0.00113 0.02556 0.01263 0.03826 -0.03120 D7 3.06949 -0.00039 0.05543 -0.00568 0.04922 3.11871 D8 0.24370 -0.00267 -0.04832 -0.06966 -0.11840 0.12530 D9 2.33750 -0.00271 -0.04548 -0.07079 -0.11702 2.22048 D10 -2.89463 -0.00079 -0.08461 -0.04699 -0.13203 -3.02666 D11 -0.30511 0.00355 0.04818 0.09619 0.14474 -0.16037 D12 1.72499 0.00224 0.05318 0.09982 0.15272 1.87771 D13 -2.37704 0.00436 0.04842 0.09700 0.14610 -2.23094 D14 -0.97308 -0.00095 -0.00401 -0.07168 -0.07844 -1.05152 D15 -3.10130 -0.00205 -0.00584 -0.06776 -0.07769 3.10419 D16 -2.97380 -0.00346 -0.01351 -0.06591 -0.07863 -3.05242 D17 1.36012 -0.00138 -0.02585 -0.06049 -0.08346 1.27667 D18 -2.74931 -0.00419 -0.02722 -0.07714 -0.10068 -2.84999 D19 -2.93148 -0.00337 -0.01554 -0.04897 -0.06597 -2.99745 D20 1.06879 0.00018 -0.04479 -0.00545 -0.05063 1.01816 D21 -2.14525 0.00116 -0.06621 0.03667 -0.02968 -2.17492 D22 -3.06747 -0.00183 -0.04826 -0.01557 -0.06350 -3.13097 D23 -0.85613 -0.00029 -0.02457 -0.05021 -0.07292 -0.92905 D24 1.26343 -0.00024 -0.03077 -0.05063 -0.08058 1.18285 D25 -2.97813 -0.00285 -0.02053 -0.04698 -0.06674 -3.04487 D26 -0.96944 -0.00065 -0.04858 -0.00745 -0.05568 -1.02512 D27 2.12379 0.00068 -0.06942 0.02971 -0.03929 2.08449 D28 -3.06850 -0.00178 -0.05048 -0.01395 -0.06494 -3.13344 D29 1.22332 -0.00097 -0.01897 -0.02510 -0.04602 1.17730 D30 -0.86057 -0.00269 -0.01231 -0.03157 -0.04481 -0.90538 D31 -2.93601 -0.00220 -0.01879 -0.03210 -0.05199 -2.98800 D32 -0.14509 0.00275 0.06553 0.03101 0.09654 -0.04855 D33 3.04871 0.00129 0.08803 -0.00968 0.07878 3.12749 D34 3.07424 0.00170 0.08866 -0.01429 0.07430 -3.13464 D35 -0.30560 0.00223 0.04035 0.07019 0.11061 -0.19498 D36 1.77891 0.00223 0.04428 0.06460 0.10821 1.88713 D37 -2.41867 0.00150 0.05233 0.06854 0.12157 -2.29709 Item Value Threshold Converged? Maximum Force 0.008118 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.495615 0.001800 NO RMS Displacement 0.123789 0.001200 NO Predicted change in Energy=-3.755413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.399198 2.550771 0.725561 2 8 0 -3.009348 2.480788 0.931973 3 6 0 -2.399789 3.599952 0.390822 4 6 0 -3.415399 4.499246 -0.276478 5 6 0 -4.780749 3.869362 0.087611 6 1 0 -3.317472 5.543208 0.120559 7 1 0 -5.329658 4.493254 0.842141 8 8 0 -5.038702 1.582640 1.105207 9 8 0 -1.187973 3.659450 0.533529 10 6 0 -5.641581 3.698353 -1.174347 11 6 0 -3.278542 4.501307 -1.808377 12 1 0 -2.265131 4.864133 -2.116602 13 1 0 -6.680056 3.384482 -0.897492 14 6 0 -5.617531 4.992080 -1.944989 15 6 0 -4.385247 5.392919 -2.305600 16 6 0 -4.967622 2.651872 -2.072752 17 6 0 -3.516991 3.065156 -2.301647 18 1 0 -2.847606 2.369817 -1.723869 19 1 0 -3.254992 2.995804 -3.387441 20 1 0 -5.017866 1.644297 -1.582023 21 1 0 -5.520986 2.586878 -3.045176 22 1 0 -6.558657 5.485857 -2.201689 23 1 0 -4.140039 6.291533 -2.878130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406835 0.000000 3 C 2.282644 1.384534 0.000000 4 C 2.401771 2.387343 1.511781 0.000000 5 C 1.513686 2.403943 2.415261 1.547093 0.000000 6 H 3.238956 3.183041 2.165971 1.121197 2.223516 7 H 2.156986 3.072772 3.096096 2.217145 1.122434 8 O 1.220809 2.225974 3.397610 3.612584 2.516176 9 O 3.402647 2.205767 1.221640 2.514517 3.626423 10 C 2.543641 3.584368 3.601201 2.530511 1.537144 11 C 3.388407 3.415330 2.533993 1.538001 2.500150 12 H 4.240728 3.940558 2.811309 2.200525 3.489477 13 H 2.920906 4.199727 4.475138 3.505188 2.193833 14 C 3.817875 4.624513 4.212826 2.806457 2.468231 15 C 4.155230 4.566780 3.798350 2.420039 2.864456 16 C 2.857252 3.590610 3.682637 3.008121 2.486840 17 C 3.194819 3.324979 2.963703 2.483595 2.819997 18 H 2.905149 2.663075 2.487104 2.636626 3.044197 19 H 4.292325 4.356939 3.920668 3.458925 3.894486 20 H 2.555268 3.324762 3.817202 3.524640 2.791920 21 H 3.934230 4.705028 4.751238 3.969425 3.465122 22 H 4.674055 5.607840 5.251089 3.815745 3.318872 23 H 5.200678 5.506099 4.578114 3.241294 3.882402 6 7 8 9 10 6 H 0.000000 7 H 2.381591 0.000000 8 O 4.429251 2.936926 0.000000 9 O 2.872952 4.236039 4.412264 0.000000 10 C 3.237553 2.189837 3.167976 4.770007 0.000000 11 C 2.192684 3.351475 4.483944 3.250188 2.575011 12 H 2.563874 4.275866 5.370377 3.103985 3.694225 13 H 4.123529 2.465618 3.154597 5.682112 1.119640 14 C 3.140144 2.846013 4.611185 5.247851 1.506054 15 C 2.654990 3.407283 5.155467 4.613905 2.393671 16 C 3.986657 3.466751 3.353765 4.700389 1.535082 17 C 3.470969 3.899824 4.014987 3.716952 2.487092 18 H 3.700419 4.153790 3.663909 3.084376 3.142178 19 H 4.335808 4.943274 5.036124 4.481852 3.329740 20 H 4.581663 3.753711 2.688019 4.817103 2.185033 21 H 4.859756 4.333833 4.297298 5.721235 2.179431 22 H 3.987656 3.429373 5.336753 6.297732 2.256464 23 H 3.198240 4.299932 6.232836 5.223214 3.447040 11 12 13 14 15 11 C 0.000000 12 H 1.119663 0.000000 13 H 3.694226 4.813227 0.000000 14 C 2.393824 3.359227 2.193303 0.000000 15 C 1.505655 2.193222 3.358978 1.345079 0.000000 16 C 2.518590 3.492775 2.202359 2.432135 2.811889 17 C 1.537109 2.199480 3.475428 2.872718 2.484424 18 H 2.176258 2.591356 4.049706 3.820687 3.441206 19 H 2.181866 2.466882 4.252291 3.412826 2.862519 20 H 3.352461 4.269738 2.501940 3.420380 3.869876 21 H 3.197384 4.080285 2.567520 2.646645 3.116207 22 H 3.447200 4.339141 2.476175 1.093356 2.177877 23 H 2.256426 2.476424 4.338843 2.177685 1.093355 16 17 18 19 20 16 C 0.000000 17 C 1.525623 0.000000 18 H 2.166967 1.124901 0.000000 19 H 2.186275 1.119108 1.823540 0.000000 20 H 1.121850 2.188452 2.292712 2.862487 0.000000 21 H 1.120733 2.190338 2.989971 2.327895 1.811740 22 H 3.252613 3.888640 4.869284 4.303554 4.185166 23 H 3.818463 3.336170 4.287489 3.450295 4.903802 21 22 23 21 H 0.000000 22 H 3.192540 0.000000 23 H 3.957194 2.637499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237446 1.216596 -0.237372 2 8 0 2.124606 0.183545 0.116097 3 6 0 1.554530 -1.043166 -0.179073 4 6 0 0.160659 -0.870965 -0.738495 5 6 0 0.009924 0.657516 -0.924296 6 1 0 0.070996 -1.421172 -1.711283 7 1 0 0.039424 0.941421 -2.009831 8 8 0 1.607200 2.347125 0.037511 9 8 0 2.249338 -2.018081 0.064213 10 6 0 -1.304541 1.143483 -0.292766 11 6 0 -0.925972 -1.347154 0.240240 12 1 0 -0.798756 -2.433945 0.477615 13 1 0 -1.488632 2.216471 -0.554302 14 6 0 -2.416748 0.239395 -0.755172 15 6 0 -2.234416 -1.056873 -0.445844 16 6 0 -1.201848 0.953580 1.227059 17 6 0 -0.815133 -0.494042 1.514059 18 1 0 0.250673 -0.519070 1.872992 19 1 0 -1.472229 -0.926157 2.310241 20 1 0 -0.434087 1.657032 1.644486 21 1 0 -2.187225 1.203230 1.699023 22 1 0 -3.293118 0.669130 -1.247849 23 1 0 -2.919588 -1.877874 -0.673703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3081604 0.9092953 0.6788053 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.0174647662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 11.507993 Diff= 0.717D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -3.003527 Diff=-0.145D+02 RMSDP= 0.596D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= -4.123979 Diff=-0.112D+01 RMSDP= 0.309D-02. It= 4 PL= 0.525D-02 DiagD=F ESCF= -4.334925 Diff=-0.211D+00 RMSDP= 0.417D-03. It= 5 PL= 0.233D-02 DiagD=F ESCF= -4.277179 Diff= 0.577D-01 RMSDP= 0.197D-03. It= 6 PL= 0.121D-02 DiagD=F ESCF= -4.278107 Diff=-0.928D-03 RMSDP= 0.207D-03. It= 7 PL= 0.120D-03 DiagD=F ESCF= -4.278769 Diff=-0.662D-03 RMSDP= 0.145D-04. It= 8 PL= 0.121D-03 DiagD=F ESCF= -4.278438 Diff= 0.331D-03 RMSDP= 0.890D-05. It= 9 PL= 0.790D-04 DiagD=F ESCF= -4.278440 Diff=-0.174D-05 RMSDP= 0.149D-04. It= 10 PL= 0.142D-04 DiagD=F ESCF= -4.278443 Diff=-0.297D-05 RMSDP= 0.107D-05. It= 11 PL= 0.947D-05 DiagD=F ESCF= -4.278441 Diff= 0.174D-05 RMSDP= 0.695D-06. It= 12 PL= 0.613D-05 DiagD=F ESCF= -4.278441 Diff=-0.103D-07 RMSDP= 0.117D-05. It= 13 PL= 0.723D-06 DiagD=F ESCF= -4.278441 Diff=-0.181D-07 RMSDP= 0.898D-07. Energy= -0.157232893493 NIter= 14. Dipole moment= -1.944899 -0.190331 -0.653049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226206 -0.001280048 0.004938301 2 8 -0.011571676 -0.010369430 0.004612098 3 6 0.006259611 0.006260385 -0.004946172 4 6 0.002341687 0.002454029 0.000938118 5 6 -0.002533285 -0.000110724 -0.000007483 6 1 0.000130122 -0.001192013 -0.000099588 7 1 0.000601063 -0.000653322 -0.000646363 8 8 0.002798385 0.003153210 -0.000788499 9 8 -0.001222195 0.002177434 -0.000795995 10 6 -0.001684015 -0.000399334 -0.000267629 11 6 0.000777474 0.001716268 -0.000991322 12 1 -0.001023070 -0.000361902 0.000533240 13 1 0.001153468 0.000291558 -0.000140843 14 6 0.001691622 -0.001395067 0.000189212 15 6 -0.000253382 -0.001377341 0.001323396 16 6 0.000398103 -0.000158576 0.000207707 17 6 -0.000196511 0.000134002 -0.002190246 18 1 0.000983442 0.001111259 -0.003398051 19 1 0.000025089 -0.000300643 0.001144598 20 1 0.000125939 0.000786705 -0.000833428 21 1 0.000761933 -0.000051263 0.001112065 22 1 0.000375765 0.000295648 0.000722660 23 1 -0.000165772 -0.000730835 -0.000615778 ------------------------------------------------------------------- Cartesian Forces: Max 0.011571676 RMS 0.002644311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012340690 RMS 0.001957633 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1192363E-02 0.1157261E-01 0.1030332 Update second derivatives using D2CorL and points 3 4 Trust test= 1.14D+00 RLast= 5.77D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 4.76276992D-04. Quartic linear search produced a step of 0.34029. Iteration 1 RMS(Cart)= 0.11688215 RMS(Int)= 0.00481561 Iteration 2 RMS(Cart)= 0.00638925 RMS(Int)= 0.00143481 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00143478 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65853 -0.00479 0.00471 -0.05504 -0.04875 2.60978 R2 2.86045 0.00056 -0.00087 -0.00301 -0.00472 2.85573 R3 2.30699 -0.00421 0.00026 -0.00120 -0.00093 2.30606 R4 2.61639 0.01234 -0.01680 0.07881 0.06398 2.68037 R5 2.85685 -0.00100 0.00370 -0.00578 -0.00231 2.85454 R6 2.30856 -0.00120 0.00152 -0.00855 -0.00702 2.30154 R7 2.92358 0.00283 0.00067 0.00321 0.00151 2.92509 R8 2.11876 -0.00113 0.00110 -0.00129 -0.00020 2.11856 R9 2.90640 0.00158 -0.00246 -0.00076 -0.00331 2.90309 R10 2.12109 -0.00109 0.00175 -0.00203 -0.00029 2.12081 R11 2.90478 0.00077 0.00288 -0.00075 0.00210 2.90688 R12 2.11581 -0.00119 0.00132 -0.00202 -0.00069 2.11512 R13 2.84603 -0.00121 0.00334 -0.00673 -0.00299 2.84304 R14 2.90088 0.00199 -0.00127 -0.00079 -0.00231 2.89858 R15 2.11586 -0.00119 0.00153 -0.00191 -0.00038 2.11547 R16 2.84528 -0.00273 0.00293 -0.00764 -0.00427 2.84101 R17 2.90471 -0.00086 0.00146 -0.00150 -0.00037 2.90435 R18 2.54183 -0.00168 0.00195 -0.00065 0.00234 2.54417 R19 2.06614 -0.00036 -0.00050 -0.00072 -0.00122 2.06493 R20 2.06614 -0.00032 -0.00028 -0.00065 -0.00093 2.06521 R21 2.88301 0.00073 0.00178 -0.00128 -0.00034 2.88267 R22 2.11999 -0.00108 0.00197 -0.00159 0.00038 2.12037 R23 2.11788 -0.00134 0.00082 -0.00240 -0.00157 2.11631 R24 2.12575 -0.00185 0.00089 -0.00327 -0.00238 2.12337 R25 2.11481 -0.00109 0.00123 -0.00151 -0.00028 2.11452 A1 1.93285 0.00143 0.00043 0.01867 0.01528 1.94813 A2 2.01799 -0.00156 -0.00119 -0.00635 -0.00567 2.01232 A3 2.33206 0.00014 0.00066 -0.01213 -0.00962 2.32244 A4 1.91494 -0.00090 0.00384 -0.00331 -0.00118 1.91376 A5 1.93649 -0.00116 0.00442 -0.01204 -0.01062 1.92587 A6 2.01577 0.00320 -0.00433 0.01099 0.00796 2.02373 A7 2.33088 -0.00203 -0.00010 0.00134 0.00252 2.33341 A8 1.82018 -0.00052 0.00180 0.00209 0.00095 1.82113 A9 1.91654 -0.00050 -0.00133 -0.00788 -0.00839 1.90815 A10 1.96131 0.00322 -0.00550 0.00396 0.00252 1.96383 A11 1.95286 0.00008 0.00010 -0.00747 -0.00669 1.94617 A12 1.88965 0.00096 0.00149 0.00963 0.00771 1.89736 A13 1.92164 -0.00301 0.00329 -0.00011 0.00373 1.92537 A14 1.80431 0.00138 0.00365 0.01081 0.01096 1.81527 A15 1.90091 -0.00079 0.00124 -0.00137 0.00102 1.90193 A16 1.97170 0.00091 -0.00166 -0.00289 -0.00059 1.97111 A17 1.94280 -0.00056 -0.00167 -0.00296 -0.00406 1.93874 A18 1.92444 -0.00168 0.00381 -0.00109 -0.00051 1.92393 A19 1.91755 0.00073 -0.00487 -0.00200 -0.00607 1.91148 A20 1.92581 -0.00093 -0.00132 -0.00273 -0.00285 1.92296 A21 1.89187 -0.00099 -0.00013 -0.01073 -0.01311 1.87875 A22 1.88646 0.00348 -0.00045 0.00286 0.00139 1.88784 A23 1.96292 -0.00011 -0.00392 0.00206 -0.00088 1.96203 A24 1.93994 0.00234 -0.00028 -0.00165 -0.00168 1.93827 A25 1.85367 -0.00378 0.00650 0.01045 0.01745 1.87113 A26 1.93389 -0.00008 0.00042 -0.00482 -0.00314 1.93075 A27 1.83829 0.00029 0.00788 0.01463 0.02041 1.85869 A28 1.88029 0.00299 -0.00269 -0.00034 -0.00427 1.87602 A29 1.96327 0.00033 -0.00441 -0.00017 -0.00349 1.95978 A30 1.93353 -0.00195 -0.00132 -0.00043 -0.00158 1.93195 A31 1.91058 -0.00134 0.00061 -0.00833 -0.00723 1.90335 A32 1.99084 0.00152 -0.00129 0.00198 -0.00118 1.98967 A33 2.08787 -0.00066 -0.00020 0.00109 0.00138 2.08925 A34 2.20317 -0.00085 0.00192 -0.00138 0.00104 2.20421 A35 1.99148 -0.00003 0.00094 0.00197 0.00109 1.99257 A36 2.08838 0.00007 0.00015 0.00076 0.00137 2.08975 A37 2.20282 -0.00002 -0.00087 -0.00160 -0.00200 2.20082 A38 1.89715 0.00199 0.00099 0.01242 0.01039 1.90754 A39 1.91410 0.00032 -0.00296 -0.00136 -0.00335 1.91075 A40 1.90769 -0.00022 0.00327 -0.00253 0.00137 1.90906 A41 1.92999 -0.00093 -0.00115 -0.00077 -0.00180 1.92819 A42 1.93372 -0.00057 0.00210 -0.00505 -0.00231 1.93141 A43 1.88110 -0.00060 -0.00222 -0.00293 -0.00452 1.87658 A44 1.93099 -0.00205 0.00338 -0.00238 -0.00186 1.92913 A45 1.89694 0.00025 -0.00177 -0.00208 -0.00299 1.89396 A46 1.91021 0.00037 -0.00305 0.00076 -0.00162 1.90859 A47 1.89790 0.00199 -0.00110 0.01467 0.01362 1.91152 A48 1.92985 0.00019 -0.00080 -0.00090 -0.00103 1.92882 A49 1.89728 -0.00072 0.00334 -0.01019 -0.00621 1.89108 D1 -0.08169 0.00038 0.02129 0.05141 0.07263 -0.00906 D2 3.08224 0.00004 0.02927 0.04424 0.07302 -3.12792 D3 0.15384 -0.00090 -0.04504 -0.08143 -0.12736 0.02648 D4 -1.91357 -0.00061 -0.04555 -0.08300 -0.12888 -2.04245 D5 -3.01558 -0.00051 -0.05497 -0.07226 -0.12767 3.13994 D6 -0.03120 0.00047 0.01302 0.00443 0.01788 -0.01332 D7 3.11871 -0.00075 0.01675 -0.02514 -0.00802 3.11069 D8 0.12530 -0.00127 -0.04029 -0.05644 -0.09641 0.02889 D9 2.22048 -0.00171 -0.03982 -0.06801 -0.10789 2.11259 D10 -3.02666 0.00029 -0.04493 -0.01957 -0.06417 -3.09083 D11 -0.16037 0.00119 0.04925 0.07935 0.12848 -0.03189 D12 1.87771 0.00078 0.05197 0.08240 0.13389 2.01160 D13 -2.23094 0.00205 0.04972 0.09131 0.14127 -2.08967 D14 -1.05152 -0.00040 -0.02669 -0.04486 -0.07391 -1.12543 D15 3.10419 -0.00094 -0.02644 -0.05100 -0.08063 3.02356 D16 -3.05242 -0.00214 -0.02676 -0.05540 -0.08117 -3.13360 D17 1.27667 -0.00229 -0.02840 -0.06723 -0.09305 1.18362 D18 -2.84999 -0.00368 -0.03426 -0.07357 -0.10452 -2.95451 D19 -2.99745 -0.00109 -0.02245 -0.05623 -0.08008 -3.07753 D20 1.01816 0.00157 -0.01723 -0.00258 -0.02034 0.99783 D21 -2.17492 0.00176 -0.01010 0.03064 0.02021 -2.15472 D22 -3.13097 -0.00037 -0.02161 -0.01219 -0.03352 3.11870 D23 -0.92905 0.00037 -0.02482 -0.05035 -0.07327 -1.00232 D24 1.18285 0.00065 -0.02742 -0.04442 -0.07108 1.11177 D25 -3.04487 -0.00219 -0.02271 -0.04781 -0.06961 -3.11449 D26 -1.02512 0.00022 -0.01895 -0.00661 -0.02503 -1.05015 D27 2.08449 0.00113 -0.01337 0.02920 0.01613 2.10062 D28 -3.13344 -0.00006 -0.02210 -0.01006 -0.03246 3.11728 D29 1.17730 -0.00196 -0.01566 -0.04451 -0.06210 1.11520 D30 -0.90538 -0.00333 -0.01525 -0.05976 -0.07581 -0.98119 D31 -2.98800 -0.00133 -0.01769 -0.05091 -0.06960 -3.05761 D32 -0.04855 0.00050 0.03285 0.02987 0.06265 0.01411 D33 3.12749 -0.00048 0.02681 -0.00875 0.01834 -3.13735 D34 -3.13464 0.00028 0.02528 -0.00602 0.01896 -3.11569 D35 -0.19498 0.00135 0.03764 0.07908 0.11674 -0.07824 D36 1.88713 0.00167 0.03682 0.08423 0.12046 2.00759 D37 -2.29709 0.00027 0.04137 0.07335 0.11538 -2.18172 Item Value Threshold Converged? Maximum Force 0.012341 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.439614 0.001800 NO RMS Displacement 0.117473 0.001200 NO Predicted change in Energy=-2.279149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.482346 2.614329 0.823727 2 8 0 -3.121388 2.416798 0.950356 3 6 0 -2.424579 3.484857 0.329439 4 6 0 -3.399949 4.466643 -0.275985 5 6 0 -4.792646 3.895411 0.084653 6 1 0 -3.239809 5.478061 0.180349 7 1 0 -5.347402 4.587898 0.771841 8 8 0 -5.183605 1.758119 1.337841 9 8 0 -1.209609 3.442744 0.402985 10 6 0 -5.620228 3.665859 -1.191528 11 6 0 -3.281141 4.546727 -1.805537 12 1 0 -2.279707 4.949234 -2.102710 13 1 0 -6.649817 3.316047 -0.926292 14 6 0 -5.634176 4.956605 -1.964328 15 6 0 -4.409715 5.421403 -2.276143 16 6 0 -4.890910 2.628298 -2.054252 17 6 0 -3.482013 3.127200 -2.359344 18 1 0 -2.729798 2.446143 -1.876747 19 1 0 -3.297504 3.130163 -3.462980 20 1 0 -4.850841 1.649066 -1.507901 21 1 0 -5.465200 2.462695 -3.001324 22 1 0 -6.588197 5.419678 -2.227817 23 1 0 -4.190552 6.339177 -2.827514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.381036 0.000000 3 C 2.288350 1.418390 0.000000 4 C 2.410813 2.404865 1.510560 0.000000 5 C 1.511188 2.393499 2.415826 1.547892 0.000000 6 H 3.187286 3.158839 2.158632 1.121093 2.219288 7 H 2.155455 3.114591 3.155204 2.214772 1.122283 8 O 1.220316 2.199259 3.407451 3.622425 2.508255 9 O 3.402074 2.237651 1.217922 2.511367 3.625520 10 C 2.541996 3.520231 3.543766 2.531623 1.538254 11 C 3.477080 3.486698 2.533652 1.536248 2.506327 12 H 4.343666 4.054980 2.842663 2.196534 3.494275 13 H 2.872788 4.096373 4.411122 3.508335 2.192432 14 C 3.819192 4.610868 4.210573 2.842945 2.456142 15 C 4.182599 4.593227 3.805264 2.435534 2.837013 16 C 2.906868 3.493366 3.535317 2.960526 2.488000 17 C 3.375744 3.404238 2.911296 2.478150 2.877678 18 H 3.223705 2.854245 2.457508 2.663450 3.194184 19 H 4.477253 4.474086 3.907717 3.457400 3.925144 20 H 2.550296 3.102168 3.554251 3.400213 2.754211 21 H 3.952216 4.594707 4.624303 3.963401 3.468178 22 H 4.649357 5.580040 5.255361 3.857830 3.300745 23 H 5.224098 5.549817 4.607836 3.262167 3.849055 6 7 8 9 10 6 H 0.000000 7 H 2.363091 0.000000 8 O 4.353860 2.890472 0.000000 9 O 2.883365 4.309149 4.416397 0.000000 10 C 3.291279 2.186186 3.198096 4.695298 0.000000 11 C 2.193817 3.303635 4.612649 3.222979 2.573765 12 H 2.532550 4.219521 5.518444 3.113379 3.692748 13 H 4.186539 2.489487 3.114999 5.601687 1.119273 14 C 3.256462 2.775754 4.619269 5.241445 1.504474 15 C 2.721441 3.296088 5.203790 4.618820 2.392418 16 C 3.980040 3.469181 3.514140 4.500368 1.533862 17 C 3.469185 3.926530 4.294063 3.590801 2.495178 18 H 3.699227 4.295810 4.102210 2.915711 3.211203 19 H 4.334720 4.925524 5.337394 4.404850 3.292646 20 H 4.484062 3.752403 2.867206 4.486351 2.181628 21 H 4.916079 4.332105 4.405006 5.537136 2.178761 22 H 4.124849 3.351027 5.300360 6.305443 2.255381 23 H 3.269965 4.166610 6.270759 5.264168 3.444859 11 12 13 14 15 11 C 0.000000 12 H 1.119461 0.000000 13 H 3.692645 4.811353 0.000000 14 C 2.393739 3.357330 2.190999 0.000000 15 C 1.503398 2.188597 3.357481 1.346317 0.000000 16 C 2.516662 3.493919 2.199784 2.445720 2.842924 17 C 1.536915 2.198000 3.481995 2.852116 2.476069 18 H 2.172903 2.553254 4.126337 3.839987 3.440031 19 H 2.180376 2.489029 4.208010 3.322933 2.809871 20 H 3.308925 4.225593 2.520597 3.429541 3.874959 21 H 3.247031 4.139777 2.537181 2.706197 3.223955 22 H 3.446300 4.335903 2.474475 1.092712 2.179019 23 H 2.254848 2.471560 4.336121 2.177302 1.092864 16 17 18 19 20 16 C 0.000000 17 C 1.525443 0.000000 18 H 2.176027 1.123640 0.000000 19 H 2.185252 1.118957 1.818326 0.000000 20 H 1.122052 2.187128 2.295693 2.903247 0.000000 21 H 1.119901 2.187862 2.957596 2.314638 1.808242 22 H 3.271500 3.862789 4.883893 4.194779 4.213573 23 H 3.854744 3.322349 4.265381 3.391035 4.916757 21 22 23 21 H 0.000000 22 H 3.256253 0.000000 23 H 4.084366 2.637009 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355821 1.163646 -0.213164 2 8 0 2.126379 0.075781 0.147459 3 6 0 1.446703 -1.122773 -0.189202 4 6 0 0.105518 -0.809443 -0.809554 5 6 0 0.055977 0.736986 -0.855080 6 1 0 0.059905 -1.252596 -1.838332 7 1 0 0.032366 1.109135 -1.913601 8 8 0 1.852516 2.254077 0.017977 9 8 0 2.041754 -2.158147 0.050067 10 6 0 -1.182182 1.251999 -0.101456 11 6 0 -1.069053 -1.315293 0.041656 12 1 0 -1.059016 -2.433032 0.102904 13 1 0 -1.253447 2.365376 -0.191367 14 6 0 -2.386251 0.552221 -0.670641 15 6 0 -2.321274 -0.790885 -0.604213 16 6 0 -1.060628 0.824364 1.366565 17 6 0 -0.927528 -0.693485 1.440024 18 1 0 0.083747 -0.962352 1.849415 19 1 0 -1.707490 -1.123160 2.117595 20 1 0 -0.165598 1.319655 1.827658 21 1 0 -1.964672 1.169505 1.930268 22 1 0 -3.212471 1.140462 -1.077279 23 1 0 -3.081129 -1.490702 -0.960902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2987707 0.9076604 0.6766791 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.4548626161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 11.300531 Diff= 0.696D+01 RMSDP= 0.188D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= -3.081712 Diff=-0.144D+02 RMSDP= 0.586D-02. It= 3 PL= 0.181D-01 DiagD=F ESCF= -4.175713 Diff=-0.109D+01 RMSDP= 0.300D-02. It= 4 PL= 0.474D-02 DiagD=F ESCF= -4.376398 Diff=-0.201D+00 RMSDP= 0.384D-03. It= 5 PL= 0.244D-02 DiagD=F ESCF= -4.320373 Diff= 0.560D-01 RMSDP= 0.178D-03. It= 6 PL= 0.125D-02 DiagD=F ESCF= -4.321146 Diff=-0.772D-03 RMSDP= 0.184D-03. It= 7 PL= 0.117D-03 DiagD=F ESCF= -4.321682 Diff=-0.537D-03 RMSDP= 0.123D-04. It= 8 PL= 0.812D-04 DiagD=F ESCF= -4.321414 Diff= 0.269D-03 RMSDP= 0.709D-05. It= 9 PL= 0.526D-04 DiagD=F ESCF= -4.321415 Diff=-0.115D-05 RMSDP= 0.104D-04. It= 10 PL= 0.144D-04 DiagD=F ESCF= -4.321416 Diff=-0.155D-05 RMSDP= 0.879D-06. It= 11 PL= 0.867D-05 DiagD=F ESCF= -4.321416 Diff= 0.856D-06 RMSDP= 0.566D-06. It= 12 PL= 0.592D-05 DiagD=F ESCF= -4.321416 Diff=-0.695D-08 RMSDP= 0.102D-05. It= 13 PL= 0.543D-06 DiagD=F ESCF= -4.321416 Diff=-0.132D-07 RMSDP= 0.655D-07. Energy= -0.158812206098 NIter= 14. Dipole moment= -1.957603 -0.153889 -0.641457 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009626424 0.002020305 -0.000003749 2 8 0.022887043 0.009489225 -0.004711721 3 6 -0.007848409 -0.007614689 0.005726205 4 6 -0.000027252 0.000135860 0.000120312 5 6 -0.003432542 0.002272841 0.000407926 6 1 0.000175955 -0.000592415 -0.000394045 7 1 0.000330699 -0.000559090 -0.000371772 8 8 -0.004560171 -0.002145584 0.000849985 9 8 -0.001399899 -0.001667741 0.000543302 10 6 -0.001119123 -0.000910963 0.000467706 11 6 0.002117608 0.000895692 -0.000082445 12 1 -0.000527445 -0.000339839 0.000388441 13 1 0.000680091 0.000047825 -0.000057712 14 6 0.004015841 0.000805841 0.002008388 15 6 -0.002873359 -0.003504002 -0.000790633 16 6 0.000445588 0.000000156 -0.000325714 17 6 -0.000011351 0.000352933 -0.001604492 18 1 0.000129431 0.000283462 -0.002665727 19 1 0.000080451 -0.000205069 0.000680395 20 1 0.000038888 0.000740727 -0.000523228 21 1 0.000424494 0.000374083 0.000531002 22 1 0.000043804 0.000295085 0.000178470 23 1 0.000056082 -0.000174643 -0.000370895 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887043 RMS 0.003802361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013779874 RMS 0.002266569 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1325735E-02 0.1243281E-01 0.1066319 Update second derivatives using D2CorL and points 4 5 Trust test= 6.93D-01 RLast= 5.22D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 1.52694768D-04. Quartic linear search produced a step of -0.19873. Iteration 1 RMS(Cart)= 0.02397352 RMS(Int)= 0.00029707 Iteration 2 RMS(Cart)= 0.00030805 RMS(Int)= 0.00017604 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00017604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.01378 0.00969 0.02710 0.03660 2.64638 R2 2.85573 0.00020 0.00094 -0.00104 0.00003 2.85576 R3 2.30606 0.00448 0.00019 -0.00145 -0.00126 2.30480 R4 2.68037 -0.01330 -0.01271 -0.01535 -0.02833 2.65204 R5 2.85454 0.00045 0.00046 -0.00123 -0.00077 2.85378 R6 2.30154 -0.00131 0.00140 0.00150 0.00290 2.30444 R7 2.92509 0.00123 -0.00030 0.00228 0.00228 2.92737 R8 2.11856 -0.00067 0.00004 -0.00122 -0.00118 2.11738 R9 2.90309 0.00176 0.00066 -0.00094 -0.00026 2.90283 R10 2.12081 -0.00074 0.00006 -0.00197 -0.00191 2.11889 R11 2.90688 -0.00029 -0.00042 -0.00109 -0.00151 2.90537 R12 2.11512 -0.00065 0.00014 -0.00187 -0.00173 2.11339 R13 2.84304 -0.00116 0.00059 -0.00203 -0.00148 2.84156 R14 2.89858 0.00131 0.00046 0.00009 0.00058 2.89916 R15 2.11547 -0.00070 0.00008 -0.00186 -0.00179 2.11369 R16 2.84101 -0.00128 0.00085 -0.00169 -0.00089 2.84012 R17 2.90435 -0.00029 0.00007 -0.00165 -0.00155 2.90280 R18 2.54417 -0.00317 -0.00046 -0.00235 -0.00294 2.54123 R19 2.06493 0.00004 0.00024 -0.00006 0.00018 2.06511 R20 2.06521 0.00005 0.00018 -0.00009 0.00009 2.06531 R21 2.88267 0.00033 0.00007 -0.00074 -0.00058 2.88209 R22 2.12037 -0.00090 -0.00008 -0.00176 -0.00184 2.11853 R23 2.11631 -0.00072 0.00031 -0.00160 -0.00129 2.11502 R24 2.12337 -0.00123 0.00047 -0.00268 -0.00220 2.12117 R25 2.11452 -0.00066 0.00006 -0.00093 -0.00087 2.11365 A1 1.94813 -0.00283 -0.00304 -0.00659 -0.00914 1.93899 A2 2.01232 0.00421 0.00113 0.00734 0.00820 2.02052 A3 2.32244 -0.00137 0.00191 -0.00051 0.00114 2.32357 A4 1.91376 -0.00007 0.00023 -0.00192 -0.00149 1.91227 A5 1.92587 0.00335 0.00211 0.00760 0.01005 1.93592 A6 2.02373 -0.00374 -0.00158 -0.00041 -0.00213 2.02160 A7 2.33341 0.00039 -0.00050 -0.00725 -0.00789 2.32552 A8 1.82113 0.00046 -0.00019 -0.00072 -0.00057 1.82056 A9 1.90815 -0.00066 0.00167 -0.00527 -0.00374 1.90441 A10 1.96383 0.00215 -0.00050 0.00487 0.00390 1.96773 A11 1.94617 -0.00020 0.00133 -0.00314 -0.00184 1.94433 A12 1.89736 0.00010 -0.00153 0.00689 0.00576 1.90312 A13 1.92537 -0.00169 -0.00074 -0.00247 -0.00331 1.92206 A14 1.81527 -0.00090 -0.00218 0.00331 0.00162 1.81689 A15 1.90193 0.00001 -0.00020 0.00052 0.00019 1.90212 A16 1.97111 0.00169 0.00012 -0.00094 -0.00137 1.96975 A17 1.93874 0.00023 0.00081 -0.00018 0.00057 1.93931 A18 1.92393 -0.00074 0.00010 -0.00433 -0.00388 1.92005 A19 1.91148 -0.00028 0.00121 0.00167 0.00279 1.91427 A20 1.92296 -0.00078 0.00057 0.00069 0.00111 1.92407 A21 1.87875 -0.00123 0.00261 -0.01188 -0.00901 1.86974 A22 1.88784 0.00360 -0.00028 0.00503 0.00486 1.89271 A23 1.96203 0.00054 0.00018 0.00287 0.00296 1.96499 A24 1.93827 0.00117 0.00033 -0.00088 -0.00057 1.93769 A25 1.87113 -0.00327 -0.00347 0.00405 0.00050 1.87163 A26 1.93075 0.00020 0.00062 -0.00312 -0.00266 1.92809 A27 1.85869 -0.00063 -0.00406 0.00702 0.00318 1.86188 A28 1.87602 0.00376 0.00085 0.00480 0.00577 1.88180 A29 1.95978 0.00037 0.00069 0.00260 0.00321 1.96299 A30 1.93195 -0.00127 0.00031 0.00101 0.00136 1.93331 A31 1.90335 -0.00227 0.00144 -0.01215 -0.01080 1.89255 A32 1.98967 0.00100 0.00023 0.00232 0.00276 1.99242 A33 2.08925 -0.00034 -0.00027 -0.00075 -0.00105 2.08820 A34 2.20421 -0.00068 -0.00021 -0.00145 -0.00168 2.20254 A35 1.99257 0.00053 -0.00022 0.00086 0.00084 1.99341 A36 2.08975 -0.00033 -0.00027 -0.00132 -0.00162 2.08813 A37 2.20082 -0.00020 0.00040 0.00035 0.00072 2.20154 A38 1.90754 0.00153 -0.00206 0.00846 0.00671 1.91425 A39 1.91075 0.00009 0.00067 -0.00003 0.00054 1.91129 A40 1.90906 -0.00040 -0.00027 -0.00266 -0.00300 1.90606 A41 1.92819 -0.00096 0.00036 -0.00060 -0.00026 1.92792 A42 1.93141 -0.00046 0.00046 -0.00392 -0.00353 1.92788 A43 1.87658 0.00017 0.00090 -0.00146 -0.00064 1.87594 A44 1.92913 -0.00182 0.00037 -0.00405 -0.00339 1.92574 A45 1.89396 0.00119 0.00059 0.00323 0.00371 1.89767 A46 1.90859 0.00026 0.00032 -0.00087 -0.00061 1.90798 A47 1.91152 0.00062 -0.00271 0.01057 0.00788 1.91939 A48 1.92882 0.00018 0.00020 -0.00107 -0.00093 1.92789 A49 1.89108 -0.00038 0.00123 -0.00782 -0.00665 1.88443 D1 -0.00906 -0.00006 -0.01443 0.01240 -0.00195 -0.01101 D2 -3.12792 -0.00032 -0.01451 0.00318 -0.01122 -3.13914 D3 0.02648 -0.00002 0.02531 -0.03610 -0.01063 0.01584 D4 -2.04245 0.00018 0.02561 -0.03789 -0.01224 -2.05469 D5 3.13994 0.00038 0.02537 -0.02458 0.00089 3.14083 D6 -0.01332 0.00007 -0.00355 0.01803 0.01441 0.00109 D7 3.11069 0.00034 0.00159 0.01488 0.01637 3.12706 D8 0.02889 -0.00002 0.01916 -0.03922 -0.02023 0.00866 D9 2.11259 -0.00033 0.02144 -0.04587 -0.02451 2.08808 D10 -3.09083 -0.00031 0.01275 -0.03545 -0.02279 -3.11362 D11 -0.03189 0.00004 -0.02553 0.04336 0.01779 -0.01410 D12 2.01160 -0.00035 -0.02661 0.04573 0.01919 2.03079 D13 -2.08967 0.00066 -0.02807 0.05158 0.02345 -2.06623 D14 -1.12543 0.00045 0.01469 -0.02761 -0.01261 -1.13804 D15 3.02356 0.00028 0.01602 -0.03339 -0.01697 3.00659 D16 -3.13360 -0.00139 0.01613 -0.03375 -0.01774 3.13185 D17 1.18362 -0.00020 0.01849 -0.03696 -0.01879 1.16483 D18 -2.95451 -0.00081 0.02077 -0.04065 -0.02025 -2.97477 D19 -3.07753 -0.00077 0.01591 -0.03623 -0.02011 -3.09764 D20 0.99783 0.00211 0.00404 0.00781 0.01192 1.00975 D21 -2.15472 0.00095 -0.00402 0.01957 0.01559 -2.13912 D22 3.11870 0.00063 0.00666 0.00240 0.00904 3.12774 D23 -1.00232 0.00120 0.01456 -0.02942 -0.01508 -1.01740 D24 1.11177 0.00103 0.01413 -0.02489 -0.01084 1.10093 D25 -3.11449 -0.00088 0.01383 -0.03297 -0.01925 -3.13374 D26 -1.05015 0.00082 0.00497 0.00612 0.01102 -1.03913 D27 2.10062 0.00033 -0.00321 0.01970 0.01644 2.11706 D28 3.11728 0.00077 0.00645 0.00380 0.01027 3.12756 D29 1.11520 -0.00224 0.01234 -0.03660 -0.02401 1.09119 D30 -0.98119 -0.00265 0.01507 -0.04915 -0.03396 -1.01516 D31 -3.05761 -0.00039 0.01383 -0.03680 -0.02280 -3.08041 D32 0.01411 -0.00089 -0.01245 0.00664 -0.00581 0.00830 D33 -3.13735 -0.00036 -0.00365 -0.00796 -0.01166 3.13418 D34 -3.11569 0.00036 -0.00377 -0.00604 -0.00977 -3.12546 D35 -0.07824 0.00075 -0.02320 0.05237 0.02921 -0.04904 D36 2.00759 0.00148 -0.02394 0.06052 0.03667 2.04426 D37 -2.18172 0.00026 -0.02293 0.04737 0.02438 -2.15734 Item Value Threshold Converged? Maximum Force 0.013780 0.000450 NO RMS Force 0.002267 0.000300 NO Maximum Displacement 0.102455 0.001800 NO RMS Displacement 0.023976 0.001200 NO Predicted change in Energy=-7.605553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.505228 2.629276 0.848277 2 8 0 -3.125428 2.422897 0.969481 3 6 0 -2.436411 3.464217 0.328824 4 6 0 -3.400549 4.457732 -0.274444 5 6 0 -4.800197 3.901582 0.088035 6 1 0 -3.227985 5.463658 0.187926 7 1 0 -5.353896 4.608003 0.760072 8 8 0 -5.215301 1.786359 1.370606 9 8 0 -1.219385 3.405705 0.378755 10 6 0 -5.616706 3.657069 -1.191532 11 6 0 -3.278636 4.550625 -1.802891 12 1 0 -2.278463 4.959885 -2.091396 13 1 0 -6.643930 3.298711 -0.932472 14 6 0 -5.632642 4.949233 -1.960387 15 6 0 -4.411912 5.418082 -2.274048 16 6 0 -4.874540 2.625674 -2.051236 17 6 0 -3.475963 3.139505 -2.376812 18 1 0 -2.703625 2.457843 -1.930964 19 1 0 -3.316459 3.164544 -3.483594 20 1 0 -4.815591 1.651448 -1.499669 21 1 0 -5.453754 2.445086 -2.991741 22 1 0 -6.587946 5.413346 -2.217729 23 1 0 -4.196587 6.332676 -2.832269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400404 0.000000 3 C 2.290625 1.403400 0.000000 4 C 2.413311 2.400748 1.510154 0.000000 5 C 1.511204 2.401730 2.415937 1.549098 0.000000 6 H 3.178229 3.141270 2.155043 1.120470 2.218538 7 H 2.154850 3.128036 3.163217 2.215484 1.121271 8 O 1.219648 2.221183 3.409215 3.624327 2.508280 9 O 3.408821 2.224381 1.219455 2.508168 3.626655 10 C 2.540190 3.521310 3.530291 2.528530 1.537454 11 C 3.496398 3.498106 2.536501 1.536113 2.512370 12 H 4.362557 4.064803 2.849462 2.193753 3.497008 13 H 2.862387 4.094427 4.395620 3.506543 2.191857 14 C 3.813380 4.610057 4.202578 2.840109 2.446747 15 C 4.187489 4.598549 3.807248 2.437939 2.833721 16 C 2.922941 3.496462 3.508891 2.947215 2.491977 17 C 3.423583 3.440070 2.916603 2.482612 2.899970 18 H 3.316526 2.931164 2.488139 2.688739 3.249054 19 H 4.523803 4.518452 3.924133 3.460932 3.937161 20 H 2.562289 3.090063 3.505712 3.373240 2.753932 21 H 3.959718 4.594875 4.600993 3.956020 3.468939 22 H 4.635640 5.575852 5.245882 3.853447 3.286035 23 H 5.230378 5.557613 4.617228 3.269796 3.847433 6 7 8 9 10 6 H 0.000000 7 H 2.361990 0.000000 8 O 4.344041 2.890265 0.000000 9 O 2.882024 4.322628 4.424183 0.000000 10 C 3.297371 2.186802 3.197693 4.676048 0.000000 11 C 2.190786 3.298299 4.632809 3.211065 2.576581 12 H 2.520057 4.208680 5.539111 3.104636 3.694719 13 H 4.196542 2.498627 3.103604 5.581797 1.118357 14 C 3.265311 2.755910 4.612317 5.227897 1.503689 15 C 2.732229 3.278635 5.207528 4.612944 2.392600 16 C 3.972297 3.473164 3.539714 4.457967 1.534170 17 C 3.470023 3.939945 4.347350 3.571577 2.501108 18 H 3.714778 4.346125 4.202354 2.904516 3.235884 19 H 4.332876 4.923762 5.391499 4.401548 3.284397 20 H 4.461100 3.759976 2.901112 4.420248 2.181571 21 H 4.916920 4.331776 4.418241 5.496628 2.176283 22 H 4.132679 3.322463 5.283497 6.292360 2.254084 23 H 3.288611 4.149552 6.274627 5.267027 3.444942 11 12 13 14 15 11 C 0.000000 12 H 1.118515 0.000000 13 H 3.694606 4.812474 0.000000 14 C 2.392705 3.356754 2.191697 0.000000 15 C 1.502925 2.189728 3.357598 1.344762 0.000000 16 C 2.512772 3.491385 2.198943 2.445792 2.839227 17 C 1.536094 2.197556 3.485324 2.846014 2.465456 18 H 2.174116 2.542974 4.150910 3.845392 3.434962 19 H 2.178857 2.497779 4.195031 3.296966 2.782346 20 H 3.295360 4.211047 2.525472 3.428589 3.866542 21 H 3.252353 4.149375 2.527011 2.714120 3.230979 22 H 3.444983 4.335116 2.475218 1.092808 2.176768 23 H 2.253433 2.472377 4.336319 2.176315 1.092913 16 17 18 19 20 16 C 0.000000 17 C 1.525136 0.000000 18 H 2.180713 1.122475 0.000000 19 H 2.183952 1.118497 1.812637 0.000000 20 H 1.121079 2.185931 2.301454 2.910810 0.000000 21 H 1.119218 2.184494 2.947647 2.308153 1.806486 22 H 3.276369 3.857473 4.889293 4.166791 4.220039 23 H 3.848571 3.305009 4.249191 3.352001 4.906413 21 22 23 21 H 0.000000 22 H 3.270482 0.000000 23 H 4.088919 2.634658 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377621 1.161124 -0.208204 2 8 0 2.135850 0.037379 0.143102 3 6 0 1.431482 -1.128821 -0.193610 4 6 0 0.099330 -0.792203 -0.820210 5 6 0 0.067473 0.756394 -0.843376 6 1 0 0.063243 -1.217443 -1.856222 7 1 0 0.036857 1.144080 -1.895047 8 8 0 1.888111 2.242003 0.033957 9 8 0 1.998023 -2.180785 0.050258 10 6 0 -1.156326 1.269117 -0.066718 11 6 0 -1.091144 -1.305678 0.003656 12 1 0 -1.096996 -2.423921 0.027642 13 1 0 -1.208396 2.385013 -0.119500 14 6 0 -2.367813 0.605686 -0.661056 15 6 0 -2.330524 -0.738185 -0.629331 16 6 0 -1.043687 0.791574 1.386878 17 6 0 -0.963625 -0.731043 1.422500 18 1 0 0.020944 -1.053210 1.854683 19 1 0 -1.776708 -1.150360 2.066008 20 1 0 -0.133019 1.243083 1.859785 21 1 0 -1.934193 1.150078 1.962311 22 1 0 -3.178445 1.219525 -1.061439 23 1 0 -3.105878 -1.413415 -0.999937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955893 0.9075623 0.6761368 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.2403464441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.974711 Diff= 0.564D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.330349 Diff=-0.133D+02 RMSDP= 0.523D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= -4.244451 Diff=-0.914D+00 RMSDP= 0.244D-02. It= 4 PL= 0.392D-02 DiagD=F ESCF= -4.386801 Diff=-0.142D+00 RMSDP= 0.270D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= -4.345496 Diff= 0.413D-01 RMSDP= 0.111D-03. It= 6 PL= 0.824D-03 DiagD=F ESCF= -4.345825 Diff=-0.328D-03 RMSDP= 0.103D-03. It= 7 PL= 0.525D-04 DiagD=F ESCF= -4.346005 Diff=-0.180D-03 RMSDP= 0.523D-05. It= 8 PL= 0.201D-04 DiagD=F ESCF= -4.345919 Diff= 0.862D-04 RMSDP= 0.248D-05. It= 9 PL= 0.111D-04 DiagD=F ESCF= -4.345919 Diff=-0.142D-06 RMSDP= 0.268D-05. It= 10 PL= 0.404D-05 DiagD=F ESCF= -4.345919 Diff=-0.110D-06 RMSDP= 0.350D-06. It= 11 PL= 0.289D-05 DiagD=F ESCF= -4.345919 Diff= 0.479D-07 RMSDP= 0.231D-06. It= 12 PL= 0.189D-05 DiagD=F ESCF= -4.345919 Diff=-0.111D-08 RMSDP= 0.454D-06. It= 13 PL= 0.272D-06 DiagD=F ESCF= -4.345919 Diff=-0.261D-08 RMSDP= 0.208D-07. Energy= -0.159712716486 NIter= 14. Dipole moment= -1.956686 -0.047558 -0.648245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002516962 0.000351213 -0.000192913 2 8 0.000299506 0.003516148 -0.001482279 3 6 -0.002933357 -0.002876896 0.002563140 4 6 -0.001000674 0.000267362 -0.000163456 5 6 -0.000817131 0.000404376 0.000758181 6 1 0.000051772 0.000018897 -0.000188745 7 1 -0.000013535 -0.000226723 -0.000105767 8 8 0.000166114 -0.000340173 0.000265475 9 8 -0.000314577 -0.000611816 0.000196079 10 6 -0.000137487 -0.000484823 0.000490292 11 6 0.001511926 0.000068872 0.000195260 12 1 -0.000065085 -0.000076972 0.000110424 13 1 0.000143627 -0.000042486 -0.000025159 14 6 0.001224714 0.001063337 0.001272995 15 6 -0.001127562 -0.001748668 -0.001001002 16 6 0.000334989 -0.000258042 -0.000206368 17 6 0.000258631 0.000201081 -0.000803717 18 1 -0.000040654 0.000014845 -0.001541677 19 1 0.000025526 -0.000011660 0.000061035 20 1 0.000047061 0.000318967 -0.000021446 21 1 0.000003141 0.000186683 0.000035257 22 1 -0.000082379 0.000159314 -0.000099203 23 1 -0.000051531 0.000107165 -0.000116404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003516148 RMS 0.000962697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004373028 RMS 0.000807457 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2908376E-03 0.1067682E-02 0.2724010 Update second derivatives using D2CorL and points 5 6 Trust test= 1.18D+00 RLast= 1.25D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 5.49882805D-05. Quartic linear search produced a step of 0.27476. Iteration 1 RMS(Cart)= 0.02731233 RMS(Int)= 0.00037125 Iteration 2 RMS(Cart)= 0.00045269 RMS(Int)= 0.00006279 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64638 -0.00238 0.01006 -0.01700 -0.00694 2.63944 R2 2.85576 -0.00017 0.00001 0.00115 0.00116 2.85692 R3 2.30480 0.00025 -0.00035 0.00148 0.00113 2.30593 R4 2.65204 -0.00437 -0.00778 -0.01126 -0.01903 2.63301 R5 2.85378 0.00032 -0.00021 0.00465 0.00444 2.85822 R6 2.30444 -0.00028 0.00080 0.00127 0.00207 2.30650 R7 2.92737 -0.00029 0.00063 0.00176 0.00235 2.92973 R8 2.11738 -0.00005 -0.00032 -0.00002 -0.00034 2.11704 R9 2.90283 0.00122 -0.00007 0.00039 0.00034 2.90317 R10 2.11889 -0.00020 -0.00053 -0.00087 -0.00140 2.11750 R11 2.90537 0.00003 -0.00042 -0.00291 -0.00335 2.90202 R12 2.11339 -0.00012 -0.00048 -0.00062 -0.00110 2.11229 R13 2.84156 0.00006 -0.00041 0.00367 0.00328 2.84484 R14 2.89916 0.00092 0.00016 0.00090 0.00107 2.90023 R15 2.11369 -0.00011 -0.00049 -0.00084 -0.00133 2.11235 R16 2.84012 -0.00013 -0.00025 0.00490 0.00468 2.84480 R17 2.90280 0.00012 -0.00043 -0.00159 -0.00205 2.90074 R18 2.54123 -0.00099 -0.00081 -0.00143 -0.00217 2.53906 R19 2.06511 0.00016 0.00005 0.00046 0.00051 2.06561 R20 2.06531 0.00014 0.00003 0.00036 0.00039 2.06570 R21 2.88209 0.00035 -0.00016 0.00171 0.00151 2.88360 R22 2.11853 -0.00029 -0.00051 -0.00088 -0.00138 2.11715 R23 2.11502 -0.00006 -0.00035 -0.00016 -0.00051 2.11450 R24 2.12117 -0.00065 -0.00060 -0.00221 -0.00281 2.11836 R25 2.11365 -0.00006 -0.00024 0.00058 0.00034 2.11399 A1 1.93899 0.00028 -0.00251 0.00348 0.00090 1.93989 A2 2.02052 -0.00059 0.00225 -0.00557 -0.00329 2.01722 A3 2.32357 0.00030 0.00031 0.00203 0.00237 2.32595 A4 1.91227 0.00048 -0.00041 0.00188 0.00140 1.91368 A5 1.93592 0.00088 0.00276 0.00308 0.00578 1.94170 A6 2.02160 -0.00118 -0.00058 -0.00323 -0.00379 2.01781 A7 2.32552 0.00030 -0.00217 0.00021 -0.00193 2.32359 A8 1.82056 -0.00103 -0.00016 -0.00617 -0.00641 1.81415 A9 1.90441 -0.00002 -0.00103 -0.00291 -0.00396 1.90046 A10 1.96773 0.00175 0.00107 0.00536 0.00658 1.97431 A11 1.94433 0.00007 -0.00051 0.00068 0.00019 1.94452 A12 1.90312 0.00033 0.00158 0.00632 0.00780 1.91093 A13 1.92206 -0.00106 -0.00091 -0.00325 -0.00416 1.91790 A14 1.81689 -0.00061 0.00045 -0.00223 -0.00176 1.81513 A15 1.90212 0.00000 0.00005 0.00058 0.00066 1.90278 A16 1.96975 0.00156 -0.00038 0.00354 0.00317 1.97292 A17 1.93931 0.00025 0.00016 0.00224 0.00238 1.94169 A18 1.92005 -0.00051 -0.00107 -0.00423 -0.00542 1.91463 A19 1.91427 -0.00066 0.00077 0.00012 0.00095 1.91523 A20 1.92407 -0.00048 0.00030 0.00232 0.00266 1.92673 A21 1.86974 -0.00046 -0.00248 -0.00582 -0.00839 1.86135 A22 1.89271 0.00210 0.00134 0.00319 0.00446 1.89717 A23 1.96499 0.00017 0.00081 0.00027 0.00118 1.96617 A24 1.93769 0.00038 -0.00016 -0.00139 -0.00149 1.93621 A25 1.87163 -0.00167 0.00014 0.00139 0.00147 1.87310 A26 1.92809 0.00024 -0.00073 -0.00162 -0.00236 1.92574 A27 1.86188 -0.00062 0.00087 0.00082 0.00157 1.86345 A28 1.88180 0.00241 0.00159 0.01118 0.01266 1.89446 A29 1.96299 0.00007 0.00088 0.00154 0.00255 1.96554 A30 1.93331 -0.00083 0.00037 0.00272 0.00324 1.93655 A31 1.89255 -0.00118 -0.00297 -0.01445 -0.01751 1.87503 A32 1.99242 0.00014 0.00076 0.00042 0.00109 1.99351 A33 2.08820 0.00006 -0.00029 0.00078 0.00052 2.08873 A34 2.20254 -0.00020 -0.00046 -0.00127 -0.00170 2.20084 A35 1.99341 0.00013 0.00023 0.00123 0.00139 1.99480 A36 2.08813 0.00002 -0.00045 -0.00080 -0.00121 2.08692 A37 2.20154 -0.00014 0.00020 -0.00035 -0.00012 2.20141 A38 1.91425 0.00077 0.00184 0.00600 0.00762 1.92187 A39 1.91129 -0.00009 0.00015 -0.00304 -0.00280 1.90849 A40 1.90606 -0.00025 -0.00083 -0.00302 -0.00381 1.90224 A41 1.92792 -0.00052 -0.00007 -0.00135 -0.00137 1.92655 A42 1.92788 -0.00012 -0.00097 -0.00172 -0.00266 1.92523 A43 1.87594 0.00018 -0.00017 0.00297 0.00282 1.87877 A44 1.92574 -0.00115 -0.00093 -0.00344 -0.00466 1.92108 A45 1.89767 0.00096 0.00102 0.00756 0.00863 1.90630 A46 1.90798 0.00004 -0.00017 -0.00338 -0.00350 1.90447 A47 1.91939 0.00013 0.00216 0.00540 0.00763 1.92702 A48 1.92789 0.00007 -0.00026 -0.00183 -0.00204 1.92585 A49 1.88443 -0.00001 -0.00183 -0.00421 -0.00599 1.87844 D1 -0.01101 -0.00021 -0.00053 -0.00900 -0.00950 -0.02051 D2 -3.13914 0.00004 -0.00308 -0.00519 -0.00829 3.13575 D3 0.01584 0.00026 -0.00292 0.00058 -0.00241 0.01344 D4 -2.05469 0.00029 -0.00336 -0.00111 -0.00454 -2.05923 D5 3.14083 -0.00005 0.00024 -0.00420 -0.00397 3.13686 D6 0.00109 0.00005 0.00396 0.01406 0.01807 0.01916 D7 3.12706 0.00022 0.00450 0.01772 0.02222 -3.13390 D8 0.00866 0.00011 -0.00556 -0.01316 -0.01877 -0.01011 D9 2.08808 -0.00038 -0.00674 -0.01710 -0.02386 2.06422 D10 -3.11362 -0.00008 -0.00626 -0.01765 -0.02391 -3.13753 D11 -0.01410 -0.00020 0.00489 0.00734 0.01217 -0.00193 D12 2.03079 -0.00043 0.00527 0.00784 0.01310 2.04389 D13 -2.06623 0.00039 0.00644 0.01399 0.02041 -2.04582 D14 -1.13804 -0.00029 -0.00347 -0.01137 -0.01479 -1.15283 D15 3.00659 -0.00013 -0.00466 -0.01281 -0.01749 2.98910 D16 3.13185 -0.00024 -0.00487 -0.01085 -0.01569 3.11616 D17 1.16483 -0.00006 -0.00516 -0.00750 -0.01261 1.15222 D18 -2.97477 -0.00043 -0.00557 -0.00947 -0.01491 -2.98968 D19 -3.09764 -0.00020 -0.00553 -0.01084 -0.01637 -3.11401 D20 1.00975 0.00130 0.00328 0.01547 0.01874 1.02849 D21 -2.13912 0.00039 0.00428 0.00663 0.01091 -2.12822 D22 3.12774 0.00049 0.00248 0.01460 0.01712 -3.13832 D23 -1.01740 0.00070 -0.00414 -0.01730 -0.02140 -1.03880 D24 1.10093 0.00049 -0.00298 -0.01710 -0.02006 1.08088 D25 -3.13374 -0.00031 -0.00529 -0.02139 -0.02669 3.12276 D26 -1.03913 0.00047 0.00303 0.01508 0.01809 -1.02104 D27 2.11706 -0.00001 0.00452 0.00942 0.01393 2.13099 D28 3.12756 0.00054 0.00282 0.01561 0.01843 -3.13720 D29 1.09119 -0.00163 -0.00660 -0.02920 -0.03582 1.05537 D30 -1.01516 -0.00169 -0.00933 -0.03851 -0.04782 -1.06298 D31 -3.08041 -0.00030 -0.00627 -0.02245 -0.02858 -3.10899 D32 0.00830 -0.00060 -0.00160 -0.01338 -0.01498 -0.00668 D33 3.13418 -0.00008 -0.00320 -0.00729 -0.01050 3.12368 D34 -3.12546 0.00037 -0.00269 -0.00388 -0.00657 -3.13203 D35 -0.04904 0.00037 0.00802 0.03039 0.03848 -0.01056 D36 2.04426 0.00092 0.01008 0.04103 0.05111 2.09538 D37 -2.15734 0.00031 0.00670 0.03115 0.03791 -2.11943 Item Value Threshold Converged? Maximum Force 0.004373 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.143825 0.001800 NO RMS Displacement 0.027315 0.001200 NO Predicted change in Energy=-2.632057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.518570 2.643162 0.871767 2 8 0 -3.143659 2.432271 0.998292 3 6 0 -2.451621 3.445340 0.337881 4 6 0 -3.402395 4.450387 -0.273326 5 6 0 -4.807222 3.905531 0.091582 6 1 0 -3.218911 5.452771 0.192085 7 1 0 -5.362609 4.622576 0.749595 8 8 0 -5.230897 1.810172 1.408162 9 8 0 -1.234404 3.362253 0.372779 10 6 0 -5.612028 3.648703 -1.190854 11 6 0 -3.272884 4.551809 -1.800785 12 1 0 -2.273690 4.968510 -2.079121 13 1 0 -6.637860 3.282330 -0.940138 14 6 0 -5.630218 4.945321 -1.955547 15 6 0 -4.412257 5.412770 -2.277033 16 6 0 -4.857726 2.623223 -2.048076 17 6 0 -3.471102 3.153190 -2.401472 18 1 0 -2.677849 2.466306 -2.007074 19 1 0 -3.348056 3.210541 -3.511879 20 1 0 -4.774816 1.658126 -1.485143 21 1 0 -5.445964 2.423575 -2.978752 22 1 0 -6.586264 5.409785 -2.210625 23 1 0 -4.200132 6.324505 -2.841527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396733 0.000000 3 C 2.280527 1.393330 0.000000 4 C 2.413120 2.399323 1.512503 0.000000 5 C 1.511816 2.400013 2.412737 1.550344 0.000000 6 H 3.169383 3.127148 2.154013 1.120289 2.219637 7 H 2.155321 3.127783 3.166898 2.217759 1.120531 8 O 1.220247 2.216205 3.397595 3.625129 2.510660 9 O 3.398797 2.213907 1.220548 2.510313 3.624811 10 C 2.541883 3.516378 3.516612 2.523298 1.535680 11 C 3.512436 3.513399 2.544138 1.536291 2.520501 12 H 4.376582 4.081644 2.862447 2.191648 3.501522 13 H 2.860582 4.085285 4.380012 3.503888 2.191816 14 C 3.811746 4.606904 4.196813 2.835141 2.439103 15 C 4.194875 4.606568 3.814794 2.441484 2.835155 16 C 2.939543 3.500692 3.486834 2.933642 2.494995 17 C 3.474394 3.490751 2.937473 2.493280 2.926867 18 H 3.421586 3.041440 2.551176 2.732659 3.318125 19 H 4.572568 4.581389 3.959720 3.468198 3.949317 20 H 2.567291 3.070411 3.451780 3.338977 2.745531 21 H 3.966708 4.595385 4.583683 3.950123 3.468592 22 H 4.629331 5.569046 5.239199 3.848454 3.275351 23 H 5.238534 5.568647 4.632010 3.277858 3.850080 6 7 8 9 10 6 H 0.000000 7 H 2.365477 0.000000 8 O 4.335374 2.891484 0.000000 9 O 2.888110 4.332721 4.410548 0.000000 10 C 3.300635 2.185402 3.206297 4.657315 0.000000 11 C 2.187733 3.297938 4.652713 3.208554 2.580545 12 H 2.507255 4.202704 5.557096 3.109982 3.698027 13 H 4.204992 2.505538 3.108264 5.561247 1.117774 14 C 3.268674 2.737439 4.615534 5.220190 1.505425 15 C 2.742666 3.269258 5.218194 4.617885 2.393986 16 C 3.963632 3.475526 3.570139 4.419860 1.534735 17 C 3.475372 3.958044 4.406120 3.569733 2.508922 18 H 3.748069 4.410970 4.314209 2.924030 3.267060 19 H 4.331700 4.920612 5.450957 4.425055 3.271805 20 H 4.430944 3.758659 2.932975 4.346313 2.179433 21 H 4.918333 4.329333 4.434809 5.463617 2.173728 22 H 4.136899 3.298474 5.281085 6.285600 2.256209 23 H 3.305376 4.140539 6.285025 5.282256 3.446460 11 12 13 14 15 11 C 0.000000 12 H 1.117809 0.000000 13 H 3.698021 4.815232 0.000000 14 C 2.394959 3.358882 2.193613 0.000000 15 C 1.505403 2.193172 3.358478 1.343612 0.000000 16 C 2.508450 3.489781 2.197915 2.448968 2.834156 17 C 1.535008 2.198429 3.490062 2.841191 2.450910 18 H 2.178519 2.535658 4.181618 3.855471 3.429679 19 H 2.175430 2.509485 4.176340 3.261885 2.739924 20 H 3.275490 4.191310 2.531009 3.429088 3.854334 21 H 3.261789 4.165255 2.512772 2.727655 3.239792 22 H 3.447112 4.337086 2.478480 1.093076 2.175024 23 H 2.255079 2.476118 4.337352 2.175375 1.093119 16 17 18 19 20 16 C 0.000000 17 C 1.525935 0.000000 18 H 2.185901 1.120987 0.000000 19 H 2.183292 1.118675 1.807624 0.000000 20 H 1.120348 2.185074 2.307127 2.924601 0.000000 21 H 1.118946 2.183042 2.934015 2.303206 1.807545 22 H 3.283168 3.851347 4.897061 4.125036 4.228784 23 H 3.842067 3.283651 4.230763 3.297299 4.893376 21 22 23 21 H 0.000000 22 H 3.287514 0.000000 23 H 4.097339 2.632181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406086 1.143706 -0.198367 2 8 0 2.142826 0.004272 0.132945 3 6 0 1.415412 -1.136801 -0.199001 4 6 0 0.088312 -0.776933 -0.829052 5 6 0 0.083427 0.773403 -0.830059 6 1 0 0.058677 -1.186703 -1.871289 7 1 0 0.051184 1.178760 -1.874201 8 8 0 1.942914 2.210035 0.054143 9 8 0 1.957996 -2.200487 0.053811 10 6 0 -1.126545 1.287784 -0.036527 11 6 0 -1.118326 -1.292740 -0.030204 12 1 0 -1.143411 -2.410200 -0.042529 13 1 0 -1.157348 2.404999 -0.053897 14 6 0 -2.347229 0.664340 -0.659065 15 6 0 -2.344734 -0.679247 -0.651322 16 6 0 -1.029673 0.764149 1.402859 17 6 0 -1.015809 -0.761719 1.406374 18 1 0 -0.071193 -1.143008 1.874274 19 1 0 -1.874011 -1.157047 2.005238 20 1 0 -0.098912 1.163941 1.881431 21 1 0 -1.903177 1.145915 1.988766 22 1 0 -3.140878 1.304628 -1.052724 23 1 0 -3.136339 -1.327497 -1.036087 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2984394 0.9035544 0.6749957 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.0657124592 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.963663 Diff= 0.563D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.336513 Diff=-0.133D+02 RMSDP= 0.523D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.250114 Diff=-0.914D+00 RMSDP= 0.244D-02. It= 4 PL= 0.382D-02 DiagD=F ESCF= -4.392292 Diff=-0.142D+00 RMSDP= 0.270D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -4.351092 Diff= 0.412D-01 RMSDP= 0.112D-03. It= 6 PL= 0.813D-03 DiagD=F ESCF= -4.351422 Diff=-0.330D-03 RMSDP= 0.103D-03. It= 7 PL= 0.570D-04 DiagD=F ESCF= -4.351604 Diff=-0.181D-03 RMSDP= 0.596D-05. It= 8 PL= 0.286D-04 DiagD=F ESCF= -4.351518 Diff= 0.857D-04 RMSDP= 0.321D-05. It= 9 PL= 0.166D-04 DiagD=F ESCF= -4.351518 Diff=-0.229D-06 RMSDP= 0.416D-05. It= 10 PL= 0.525D-05 DiagD=F ESCF= -4.351519 Diff=-0.249D-06 RMSDP= 0.493D-06. It= 11 PL= 0.405D-05 DiagD=F ESCF= -4.351518 Diff= 0.119D-06 RMSDP= 0.336D-06. It= 12 PL= 0.266D-05 DiagD=F ESCF= -4.351518 Diff=-0.226D-08 RMSDP= 0.682D-06. It= 13 PL= 0.239D-06 DiagD=F ESCF= -4.351518 Diff=-0.596D-08 RMSDP= 0.253D-07. Energy= -0.159918489051 NIter= 14. Dipole moment= -1.961991 0.002541 -0.653275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003078306 -0.000337795 0.000469035 2 8 -0.000662726 -0.002829146 0.002081923 3 6 0.003502556 0.003166522 -0.002606919 4 6 -0.000433567 -0.001045861 0.000063248 5 6 0.000698152 -0.000359720 0.000294233 6 1 -0.000124222 0.000213105 -0.000061558 7 1 -0.000087142 -0.000004953 0.000178259 8 8 0.000002210 0.000556125 -0.000335821 9 8 -0.000260954 0.000590356 -0.000148188 10 6 0.000452202 0.001175968 -0.000494474 11 6 -0.000837315 0.000226051 -0.000043190 12 1 0.000129667 0.000024284 -0.000091700 13 1 -0.000141181 -0.000046893 0.000046094 14 6 -0.000323514 -0.000760420 0.000234994 15 6 0.001138395 -0.000007469 0.000656876 16 6 0.000428048 -0.000097271 -0.000083496 17 6 -0.000140063 -0.000147306 0.000275094 18 1 -0.000134189 -0.000046667 -0.000186323 19 1 0.000002813 0.000023774 -0.000229038 20 1 0.000000398 -0.000161998 0.000076838 21 1 -0.000054003 -0.000127096 -0.000149288 22 1 -0.000035324 -0.000053834 0.000011777 23 1 -0.000041935 0.000050243 0.000041622 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502556 RMS 0.000934387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004385650 RMS 0.000559549 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1144772E-03 0.8569811E-03 0.1335820 Update second derivatives using D2CorL and points 6 7 Trust test= 7.82D-01 RLast= 1.41D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 7.38204003D-06. Quartic linear search produced a step of -0.18636. Iteration 1 RMS(Cart)= 0.00551815 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 0.00205 0.00129 0.00240 0.00369 2.64313 R2 2.85692 -0.00028 -0.00022 -0.00157 -0.00178 2.85513 R3 2.30593 -0.00053 -0.00021 -0.00058 -0.00079 2.30514 R4 2.63301 0.00439 0.00355 0.00473 0.00828 2.64129 R5 2.85822 -0.00059 -0.00083 -0.00233 -0.00316 2.85506 R6 2.30650 -0.00030 -0.00039 -0.00093 -0.00131 2.30519 R7 2.92973 0.00030 -0.00044 -0.00091 -0.00134 2.92838 R8 2.11704 0.00014 0.00006 0.00075 0.00081 2.11785 R9 2.90317 -0.00030 -0.00006 -0.00012 -0.00018 2.90299 R10 2.11750 0.00014 0.00026 0.00019 0.00045 2.11795 R11 2.90202 0.00011 0.00062 0.00027 0.00090 2.90291 R12 2.11229 0.00016 0.00021 0.00026 0.00047 2.11276 R13 2.84484 -0.00081 -0.00061 -0.00126 -0.00187 2.84297 R14 2.90023 0.00039 -0.00020 0.00071 0.00051 2.90074 R15 2.11235 0.00015 0.00025 0.00018 0.00043 2.11278 R16 2.84480 -0.00095 -0.00087 -0.00127 -0.00215 2.84265 R17 2.90074 0.00024 0.00038 -0.00021 0.00018 2.90092 R18 2.53906 0.00011 0.00041 0.00030 0.00070 2.53976 R19 2.06561 0.00001 -0.00009 0.00018 0.00008 2.06570 R20 2.06570 0.00001 -0.00007 0.00015 0.00008 2.06577 R21 2.88360 -0.00021 -0.00028 -0.00068 -0.00095 2.88265 R22 2.11715 0.00018 0.00026 0.00008 0.00034 2.11749 R23 2.11450 0.00018 0.00010 0.00017 0.00027 2.11477 R24 2.11836 -0.00013 0.00052 -0.00077 -0.00024 2.11811 R25 2.11399 0.00023 -0.00006 0.00061 0.00054 2.11453 A1 1.93989 -0.00051 -0.00017 -0.00159 -0.00175 1.93814 A2 2.01722 0.00069 0.00061 0.00172 0.00233 2.01956 A3 2.32595 -0.00018 -0.00044 -0.00014 -0.00058 2.32536 A4 1.91368 -0.00029 -0.00026 0.00052 0.00027 1.91395 A5 1.94170 -0.00090 -0.00108 -0.00206 -0.00314 1.93857 A6 2.01781 0.00109 0.00071 0.00054 0.00124 2.01905 A7 2.32359 -0.00019 0.00036 0.00148 0.00184 2.32543 A8 1.81415 0.00078 0.00119 0.00163 0.00283 1.81699 A9 1.90046 -0.00002 0.00074 -0.00013 0.00061 1.90107 A10 1.97431 -0.00045 -0.00123 0.00065 -0.00060 1.97371 A11 1.94452 -0.00026 -0.00004 -0.00213 -0.00218 1.94234 A12 1.91093 0.00022 -0.00145 0.00264 0.00120 1.91212 A13 1.91790 -0.00024 0.00078 -0.00250 -0.00172 1.91617 A14 1.81513 0.00092 0.00033 0.00144 0.00176 1.81689 A15 1.90278 -0.00037 -0.00012 -0.00148 -0.00162 1.90116 A16 1.97292 -0.00011 -0.00059 0.00218 0.00160 1.97452 A17 1.94169 -0.00009 -0.00044 0.00115 0.00072 1.94241 A18 1.91463 -0.00045 0.00101 -0.00278 -0.00176 1.91287 A19 1.91523 0.00012 -0.00018 -0.00037 -0.00056 1.91467 A20 1.92673 -0.00013 -0.00050 -0.00034 -0.00083 1.92590 A21 1.86135 0.00007 0.00156 -0.00161 -0.00003 1.86131 A22 1.89717 0.00021 -0.00083 0.00096 0.00014 1.89731 A23 1.96617 -0.00013 -0.00022 0.00021 -0.00002 1.96615 A24 1.93621 0.00005 0.00028 -0.00092 -0.00066 1.93555 A25 1.87310 -0.00005 -0.00027 0.00176 0.00149 1.87459 A26 1.92574 -0.00001 0.00044 -0.00036 0.00009 1.92583 A27 1.86345 -0.00017 -0.00029 -0.00024 -0.00052 1.86293 A28 1.89446 0.00015 -0.00236 0.00246 0.00011 1.89457 A29 1.96554 -0.00020 -0.00047 0.00106 0.00057 1.96611 A30 1.93655 0.00014 -0.00060 -0.00044 -0.00107 1.93548 A31 1.87503 0.00009 0.00326 -0.00243 0.00085 1.87588 A32 1.99351 0.00005 -0.00020 0.00023 0.00003 1.99354 A33 2.08873 -0.00009 -0.00010 0.00011 0.00001 2.08874 A34 2.20084 0.00004 0.00032 -0.00032 0.00000 2.20084 A35 1.99480 0.00004 -0.00026 -0.00042 -0.00067 1.99412 A36 2.08692 0.00003 0.00023 0.00122 0.00144 2.08836 A37 2.20141 -0.00007 0.00002 -0.00081 -0.00079 2.20062 A38 1.92187 -0.00009 -0.00142 0.00076 -0.00064 1.92124 A39 1.90849 0.00001 0.00052 -0.00077 -0.00026 1.90822 A40 1.90224 0.00013 0.00071 -0.00035 0.00036 1.90260 A41 1.92655 0.00009 0.00026 0.00022 0.00047 1.92702 A42 1.92523 0.00000 0.00050 -0.00015 0.00034 1.92557 A43 1.87877 -0.00013 -0.00053 0.00027 -0.00026 1.87850 A44 1.92108 -0.00005 0.00087 -0.00095 -0.00004 1.92104 A45 1.90630 0.00020 -0.00161 0.00256 0.00094 1.90724 A46 1.90447 -0.00004 0.00065 -0.00126 -0.00061 1.90386 A47 1.92702 -0.00007 -0.00142 0.00123 -0.00020 1.92682 A48 1.92585 -0.00005 0.00038 -0.00027 0.00011 1.92596 A49 1.87844 0.00001 0.00112 -0.00131 -0.00020 1.87824 D1 -0.02051 -0.00012 0.00177 -0.00067 0.00109 -0.01942 D2 3.13575 -0.00004 0.00155 -0.00032 0.00123 3.13699 D3 0.01344 0.00004 0.00045 -0.00476 -0.00429 0.00915 D4 -2.05923 -0.00017 0.00085 -0.00615 -0.00529 -2.06451 D5 3.13686 -0.00006 0.00074 -0.00518 -0.00444 3.13243 D6 0.01916 0.00017 -0.00337 0.00618 0.00280 0.02196 D7 -3.13390 -0.00013 -0.00414 0.00308 -0.00107 -3.13497 D8 -0.01011 -0.00014 0.00350 -0.00883 -0.00531 -0.01542 D9 2.06422 -0.00005 0.00445 -0.01050 -0.00604 2.05817 D10 -3.13753 0.00021 0.00446 -0.00498 -0.00052 -3.13805 D11 -0.00193 0.00007 -0.00227 0.00778 0.00553 0.00360 D12 2.04389 0.00011 -0.00244 0.00740 0.00497 2.04886 D13 -2.04582 -0.00023 -0.00380 0.00804 0.00425 -2.04157 D14 -1.15283 0.00062 0.00276 -0.00063 0.00212 -1.15071 D15 2.98910 0.00097 0.00326 -0.00155 0.00170 2.99080 D16 3.11616 -0.00023 0.00292 -0.00473 -0.00181 3.11434 D17 1.15222 -0.00055 0.00235 -0.00754 -0.00519 1.14702 D18 -2.98968 -0.00075 0.00278 -0.00849 -0.00573 -2.99541 D19 -3.11401 0.00024 0.00305 -0.00624 -0.00319 -3.11720 D20 1.02849 0.00006 -0.00349 0.00144 -0.00205 1.02643 D21 -2.12822 0.00013 -0.00203 0.00292 0.00088 -2.12733 D22 -3.13832 -0.00013 -0.00319 0.00008 -0.00312 -3.14145 D23 -1.03880 -0.00019 0.00399 -0.00938 -0.00539 -1.04419 D24 1.08088 -0.00014 0.00374 -0.00912 -0.00539 1.07549 D25 3.12276 -0.00021 0.00497 -0.00901 -0.00403 3.11873 D26 -1.02104 -0.00024 -0.00337 -0.00021 -0.00357 -1.02461 D27 2.13099 -0.00006 -0.00260 0.00113 -0.00147 2.12952 D28 -3.13720 0.00001 -0.00343 -0.00024 -0.00368 -3.14088 D29 1.05537 -0.00006 0.00667 -0.01109 -0.00442 1.05096 D30 -1.06298 -0.00007 0.00891 -0.01366 -0.00475 -1.06773 D31 -3.10899 0.00012 0.00533 -0.01020 -0.00490 -3.11389 D32 -0.00668 0.00024 0.00279 0.00295 0.00575 -0.00094 D33 3.12368 0.00005 0.00196 0.00153 0.00350 3.12717 D34 -3.13203 0.00016 0.00122 0.00136 0.00259 -3.12944 D35 -0.01056 0.00002 -0.00717 0.01393 0.00675 -0.00381 D36 2.09538 0.00018 -0.00953 0.01729 0.00777 2.10314 D37 -2.11943 0.00001 -0.00706 0.01426 0.00719 -2.11224 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.019306 0.001800 NO RMS Displacement 0.005519 0.001200 NO Predicted change in Energy=-4.213448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.523644 2.646146 0.877144 2 8 0 -3.147170 2.431271 1.001519 3 6 0 -2.451076 3.442743 0.333707 4 6 0 -3.402409 4.447107 -0.273605 5 6 0 -4.807494 3.905233 0.091736 6 1 0 -3.219004 5.449547 0.192745 7 1 0 -5.363499 4.624817 0.746858 8 8 0 -5.239309 1.819786 1.418378 9 8 0 -1.234626 3.357778 0.366478 10 6 0 -5.610241 3.647400 -1.192354 11 6 0 -3.272964 4.552412 -1.800710 12 1 0 -2.273288 4.969123 -2.078198 13 1 0 -6.636032 3.279716 -0.942283 14 6 0 -5.629465 4.943412 -1.956097 15 6 0 -4.411427 5.414459 -2.273564 16 6 0 -4.854253 2.621385 -2.047930 17 6 0 -3.470636 3.155209 -2.405105 18 1 0 -2.674637 2.468141 -2.016974 19 1 0 -3.352317 3.217102 -3.516071 20 1 0 -4.767355 1.658315 -1.481777 21 1 0 -5.443588 2.416442 -2.976929 22 1 0 -6.585932 5.406823 -2.211702 23 1 0 -4.200768 6.328789 -2.834476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398685 0.000000 3 C 2.285919 1.397711 0.000000 4 C 2.413473 2.398892 1.510831 0.000000 5 C 1.510872 2.399363 2.413535 1.549634 0.000000 6 H 3.166946 3.125583 2.153334 1.120717 2.217750 7 H 2.153478 3.128675 3.170205 2.217837 1.120771 8 O 1.219828 2.219173 3.403636 3.624889 2.509090 9 O 3.403651 2.217999 1.219854 2.509109 3.624994 10 C 2.542838 3.515504 3.514409 2.521538 1.536154 11 C 3.516951 3.516752 2.542164 1.536195 2.520908 12 H 4.381138 4.085220 2.859848 2.191797 3.501811 13 H 2.859004 4.082937 4.378194 3.502320 2.191806 14 C 3.811499 4.606531 4.194921 2.834938 2.438662 15 C 4.195606 4.606943 3.811627 2.440025 2.833598 16 C 2.943802 3.499916 3.481678 2.930758 2.495721 17 C 3.484412 3.497685 2.936540 2.493380 2.929836 18 H 3.438958 3.055478 2.554511 2.735926 3.325804 19 H 4.582394 4.590015 3.960295 3.468286 3.950612 20 H 2.568990 3.064183 3.441702 3.331683 2.743391 21 H 3.968997 4.593670 4.579163 3.949427 3.469556 22 H 4.627670 5.568103 5.237723 3.848647 3.274666 23 H 5.238533 5.569162 4.629046 3.276609 3.847657 6 7 8 9 10 6 H 0.000000 7 H 2.363490 0.000000 8 O 4.331163 2.886964 0.000000 9 O 2.888501 4.335628 4.416944 0.000000 10 C 3.299129 2.185582 3.208378 4.654015 0.000000 11 C 2.186693 3.296313 4.657927 3.206037 2.579149 12 H 2.506465 4.201059 5.562522 3.106717 3.696881 13 H 4.203872 2.506358 3.107242 5.558250 1.118022 14 C 3.268641 2.734631 4.614796 5.217586 1.504433 15 C 2.739669 3.263882 5.218956 4.614307 2.393463 16 C 3.961460 3.476192 3.578564 4.412861 1.535004 17 C 3.475072 3.959488 4.419342 3.566854 2.508172 18 H 3.750730 4.418144 4.335845 2.923342 3.269316 19 H 4.330923 4.919256 5.464615 4.424771 3.268492 20 H 4.424348 3.757969 2.942739 4.334097 2.179606 21 H 4.918875 4.330118 4.440322 5.457092 2.174336 22 H 4.137558 3.295292 5.278040 6.283476 2.255351 23 H 3.301665 4.132967 6.284620 5.279300 3.445726 11 12 13 14 15 11 C 0.000000 12 H 1.118034 0.000000 13 H 3.696874 4.814347 0.000000 14 C 2.393768 3.358496 2.192916 0.000000 15 C 1.504266 2.192745 3.358319 1.343982 0.000000 16 C 2.508078 3.489150 2.197861 2.449734 2.836947 17 C 1.535103 2.197906 3.489281 2.838983 2.450837 18 H 2.179208 2.533720 4.184049 3.855085 3.429732 19 H 2.175273 2.510250 4.172660 3.255621 2.737501 20 H 3.272723 4.187784 2.532183 3.429296 3.855155 21 H 3.264577 4.168297 2.511365 2.731707 3.247796 22 H 3.445967 4.336854 2.477603 1.093120 2.175397 23 H 2.254997 2.477060 4.336791 2.175315 1.093161 16 17 18 19 20 16 C 0.000000 17 C 1.525430 0.000000 18 H 2.185216 1.120858 0.000000 19 H 2.183146 1.118962 1.807619 0.000000 20 H 1.120528 2.185110 2.306886 2.927542 0.000000 21 H 1.119087 2.182957 2.931088 2.303290 1.807631 22 H 3.283930 3.848667 4.896120 4.117343 4.229813 23 H 3.845848 3.284671 4.231074 3.296519 4.895318 21 22 23 21 H 0.000000 22 H 3.291337 0.000000 23 H 4.107475 2.631896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412053 -1.142687 -0.196996 2 8 0 -2.144310 0.002050 0.134208 3 6 0 -1.408835 1.143230 -0.198027 4 6 0 -0.087185 0.772919 -0.829470 5 6 0 -0.087781 -0.776710 -0.825564 6 1 0 -0.057645 1.177159 -1.874327 7 1 0 -0.054709 -1.186321 -1.868277 8 8 0 -1.952595 -2.207323 0.052697 9 8 0 -1.945477 2.209616 0.052733 10 6 0 1.120906 -1.290456 -0.028753 11 6 0 1.124105 1.288674 -0.037847 12 1 0 1.153105 2.406183 -0.056098 13 1 0 1.146788 -2.408130 -0.039229 14 6 0 2.342915 -0.676688 -0.655891 15 6 0 2.344649 0.667286 -0.659913 16 6 0 1.025668 -0.758391 1.407936 17 6 0 1.024311 0.767029 1.402454 18 1 0 0.085682 1.158569 1.873617 19 1 0 1.889269 1.159035 1.994277 20 1 0 0.090590 -1.148275 1.886689 21 1 0 1.894790 -1.144245 1.997936 22 1 0 3.133464 -1.322920 -1.046183 23 1 0 3.137535 1.308964 -1.053080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964861 0.9038558 0.6747337 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.9879457045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 221.260898 Diff= 0.217D+03 RMSDP= 0.188D+00. It= 2 PL= 0.304D+00 DiagD=T ESCF= 39.309857 Diff=-0.182D+03 RMSDP= 0.442D-01. It= 3 PL= 0.630D-01 DiagD=T ESCF= 4.797512 Diff=-0.345D+02 RMSDP= 0.235D-01. It= 4 PL= 0.608D-01 DiagD=F ESCF= -5.291621 Diff=-0.101D+02 RMSDP= 0.627D-02. It= 5 PL= 0.197D-01 DiagD=F ESCF= -4.350168 Diff= 0.941D+00 RMSDP= 0.206D-02. It= 6 PL= 0.821D-02 DiagD=F ESCF= -4.314908 Diff= 0.353D-01 RMSDP= 0.209D-02. It= 7 PL= 0.365D-02 DiagD=F ESCF= -4.377800 Diff=-0.629D-01 RMSDP= 0.326D-03. It= 8 PL= 0.214D-02 DiagD=F ESCF= -4.351325 Diff= 0.265D-01 RMSDP= 0.203D-03. It= 9 PL= 0.142D-02 DiagD=F ESCF= -4.352142 Diff=-0.817D-03 RMSDP= 0.338D-03. It= 10 PL= 0.319D-03 DiagD=F ESCF= -4.353610 Diff=-0.147D-02 RMSDP= 0.278D-04. It= 11 PL= 0.136D-03 DiagD=F ESCF= -4.352751 Diff= 0.859D-03 RMSDP= 0.139D-04. It= 12 PL= 0.894D-04 DiagD=F ESCF= -4.352755 Diff=-0.376D-05 RMSDP= 0.171D-04. It= 13 PL= 0.303D-04 DiagD=F ESCF= -4.352759 Diff=-0.404D-05 RMSDP= 0.281D-05. It= 14 PL= 0.166D-04 DiagD=F ESCF= -4.352757 Diff= 0.176D-05 RMSDP= 0.171D-05. It= 15 PL= 0.113D-04 DiagD=F ESCF= -4.352757 Diff=-0.579D-07 RMSDP= 0.274D-05. It= 16 PL= 0.302D-05 DiagD=F ESCF= -4.352758 Diff=-0.980D-07 RMSDP= 0.267D-06. It= 17 PL= 0.140D-05 DiagD=F ESCF= -4.352757 Diff= 0.542D-07 RMSDP= 0.143D-06. It= 18 PL= 0.918D-06 DiagD=F ESCF= -4.352757 Diff=-0.424D-09 RMSDP= 0.196D-06. It= 19 PL= 0.295D-06 DiagD=F ESCF= -4.352757 Diff=-0.458D-09 RMSDP= 0.286D-07. Energy= -0.159964023910 NIter= 20. Dipole moment= 1.962298 -0.004803 -0.651798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070503 -0.000023549 -0.000101063 2 8 -0.000459069 -0.000538212 0.000461737 3 6 0.000210297 0.000363975 -0.000063660 4 6 -0.000339316 -0.000002809 -0.000215592 5 6 0.000181016 -0.000057945 -0.000069756 6 1 -0.000001423 0.000095564 -0.000029642 7 1 -0.000024783 0.000061610 0.000052813 8 8 0.000080757 0.000010390 0.000009777 9 8 0.000208836 0.000061287 -0.000024449 10 6 0.000082145 0.000239963 -0.000028165 11 6 -0.000080407 -0.000054461 0.000038783 12 1 0.000040612 0.000038055 -0.000032145 13 1 -0.000058662 -0.000017544 0.000008819 14 6 -0.000099057 -0.000005587 0.000085876 15 6 0.000154514 0.000097247 0.000062579 16 6 0.000062739 -0.000025819 0.000040229 17 6 0.000027267 -0.000098366 0.000004350 18 1 -0.000047627 -0.000001536 -0.000117700 19 1 -0.000004040 0.000003830 -0.000091279 20 1 0.000002470 -0.000055120 0.000029278 21 1 -0.000014317 -0.000075591 -0.000057919 22 1 -0.000004220 -0.000025068 -0.000003800 23 1 0.000011766 0.000009686 0.000040930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538212 RMS 0.000141421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000618575 RMS 0.000100298 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6996281E-05 0.3320300E-04 0.2107123 Update second derivatives using D2CorL and points 7 8 Trust test= 1.08D+00 RLast= 2.94D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 7.00689510D-07. Quartic linear search produced a step of 0.09274. Iteration 1 RMS(Cart)= 0.00233767 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64313 -0.00015 0.00034 -0.00061 -0.00027 2.64286 R2 2.85513 0.00010 -0.00017 0.00029 0.00012 2.85526 R3 2.30514 -0.00005 -0.00007 0.00005 -0.00003 2.30512 R4 2.64129 0.00062 0.00077 0.00096 0.00173 2.64302 R5 2.85506 0.00020 -0.00029 0.00085 0.00056 2.85562 R6 2.30519 0.00020 -0.00012 0.00009 -0.00003 2.30516 R7 2.92838 -0.00010 -0.00012 -0.00019 -0.00032 2.92806 R8 2.11785 0.00007 0.00008 0.00031 0.00039 2.11824 R9 2.90299 0.00003 -0.00002 -0.00009 -0.00011 2.90288 R10 2.11795 0.00008 0.00004 0.00029 0.00033 2.11828 R11 2.90291 -0.00002 0.00008 -0.00023 -0.00015 2.90276 R12 2.11276 0.00006 0.00004 0.00017 0.00021 2.11296 R13 2.84297 -0.00005 -0.00017 -0.00009 -0.00026 2.84271 R14 2.90074 0.00013 0.00005 0.00009 0.00013 2.90087 R15 2.11278 0.00006 0.00004 0.00014 0.00018 2.11296 R16 2.84265 -0.00008 -0.00020 0.00021 0.00001 2.84266 R17 2.90092 0.00017 0.00002 0.00006 0.00007 2.90100 R18 2.53976 0.00004 0.00006 0.00001 0.00008 2.53984 R19 2.06570 -0.00001 0.00001 -0.00001 0.00000 2.06570 R20 2.06577 -0.00001 0.00001 -0.00006 -0.00005 2.06573 R21 2.88265 0.00001 -0.00009 0.00007 -0.00002 2.88263 R22 2.11749 0.00006 0.00003 0.00016 0.00019 2.11768 R23 2.11477 0.00007 0.00002 0.00014 0.00017 2.11494 R24 2.11811 -0.00007 -0.00002 -0.00022 -0.00024 2.11787 R25 2.11453 0.00009 0.00005 0.00028 0.00033 2.11486 A1 1.93814 0.00014 -0.00016 0.00063 0.00047 1.93861 A2 2.01956 -0.00014 0.00022 -0.00075 -0.00054 2.01902 A3 2.32536 0.00000 -0.00005 0.00010 0.00005 2.32541 A4 1.91395 -0.00019 0.00002 -0.00065 -0.00063 1.91332 A5 1.93857 0.00000 -0.00029 0.00028 -0.00001 1.93856 A6 2.01905 0.00009 0.00012 0.00008 0.00019 2.01925 A7 2.32543 -0.00009 0.00017 -0.00037 -0.00020 2.32523 A8 1.81699 -0.00006 0.00026 -0.00036 -0.00010 1.81689 A9 1.90107 0.00001 0.00006 -0.00082 -0.00076 1.90031 A10 1.97371 0.00016 -0.00006 0.00176 0.00171 1.97542 A11 1.94234 -0.00002 -0.00020 0.00020 0.00000 1.94235 A12 1.91212 0.00002 0.00011 0.00015 0.00026 1.91239 A13 1.91617 -0.00010 -0.00016 -0.00090 -0.00105 1.91512 A14 1.81689 0.00010 0.00016 0.00008 0.00024 1.81713 A15 1.90116 -0.00003 -0.00015 -0.00038 -0.00053 1.90064 A16 1.97452 0.00016 0.00015 0.00082 0.00097 1.97549 A17 1.94241 -0.00004 0.00007 -0.00035 -0.00028 1.94212 A18 1.91287 -0.00001 -0.00016 -0.00006 -0.00022 1.91265 A19 1.91467 -0.00017 -0.00005 -0.00012 -0.00017 1.91450 A20 1.92590 -0.00002 -0.00008 0.00014 0.00006 1.92596 A21 1.86131 -0.00005 0.00000 -0.00003 -0.00003 1.86128 A22 1.89731 0.00006 0.00001 -0.00035 -0.00033 1.89697 A23 1.96615 -0.00001 0.00000 -0.00019 -0.00019 1.96596 A24 1.93555 -0.00002 -0.00006 0.00000 -0.00006 1.93549 A25 1.87459 0.00004 0.00014 0.00041 0.00055 1.87515 A26 1.92583 0.00002 0.00001 0.00020 0.00021 1.92603 A27 1.86293 -0.00015 -0.00005 -0.00123 -0.00128 1.86164 A28 1.89457 0.00016 0.00001 0.00127 0.00128 1.89585 A29 1.96611 -0.00008 0.00005 -0.00025 -0.00020 1.96591 A30 1.93548 0.00001 -0.00010 0.00005 -0.00005 1.93543 A31 1.87588 0.00004 0.00008 -0.00002 0.00006 1.87594 A32 1.99354 -0.00001 0.00000 0.00013 0.00013 1.99367 A33 2.08874 -0.00001 0.00000 -0.00023 -0.00023 2.08850 A34 2.20084 0.00003 0.00000 0.00010 0.00010 2.20094 A35 1.99412 -0.00001 -0.00006 -0.00017 -0.00024 1.99389 A36 2.08836 -0.00001 0.00013 -0.00005 0.00009 2.08845 A37 2.20062 0.00002 -0.00007 0.00023 0.00016 2.20078 A38 1.92124 0.00000 -0.00006 0.00000 -0.00006 1.92117 A39 1.90822 0.00000 -0.00002 -0.00012 -0.00014 1.90808 A40 1.90260 0.00008 0.00003 0.00041 0.00044 1.90304 A41 1.92702 -0.00001 0.00004 0.00007 0.00011 1.92713 A42 1.92557 0.00001 0.00003 0.00001 0.00004 1.92561 A43 1.87850 -0.00008 -0.00002 -0.00036 -0.00039 1.87812 A44 1.92104 -0.00007 0.00000 -0.00006 -0.00006 1.92097 A45 1.90724 0.00009 0.00009 0.00042 0.00051 1.90775 A46 1.90386 0.00001 -0.00006 -0.00024 -0.00029 1.90357 A47 1.92682 -0.00002 -0.00002 0.00018 0.00016 1.92698 A48 1.92596 -0.00002 0.00001 -0.00021 -0.00020 1.92575 A49 1.87824 0.00002 -0.00002 -0.00009 -0.00011 1.87813 D1 -0.01942 -0.00006 0.00010 -0.00217 -0.00207 -0.02149 D2 3.13699 0.00002 0.00011 -0.00110 -0.00099 3.13600 D3 0.00915 0.00009 -0.00040 0.00339 0.00300 0.01214 D4 -2.06451 0.00010 -0.00049 0.00393 0.00345 -2.06107 D5 3.13243 -0.00001 -0.00041 0.00206 0.00165 3.13408 D6 0.02196 0.00000 0.00026 -0.00006 0.00019 0.02215 D7 -3.13497 0.00001 -0.00010 -0.00061 -0.00071 -3.13568 D8 -0.01542 0.00005 -0.00049 0.00213 0.00164 -0.01379 D9 2.05817 0.00000 -0.00056 0.00179 0.00123 2.05940 D10 -3.13805 0.00004 -0.00005 0.00281 0.00276 -3.13529 D11 0.00360 -0.00008 0.00051 -0.00317 -0.00266 0.00095 D12 2.04886 -0.00008 0.00046 -0.00374 -0.00328 2.04558 D13 -2.04157 -0.00005 0.00039 -0.00211 -0.00171 -2.04328 D14 -1.15071 0.00005 0.00020 0.00181 0.00200 -1.14871 D15 2.99080 0.00023 0.00016 0.00278 0.00294 2.99373 D16 3.11434 0.00001 -0.00017 0.00110 0.00093 3.11527 D17 1.14702 -0.00011 -0.00048 0.00087 0.00039 1.14742 D18 -2.99541 -0.00017 -0.00053 0.00071 0.00018 -2.99523 D19 -3.11720 0.00010 -0.00030 0.00143 0.00113 -3.11607 D20 1.02643 0.00005 -0.00019 -0.00006 -0.00025 1.02618 D21 -2.12733 0.00002 0.00008 -0.00022 -0.00014 -2.12747 D22 -3.14145 -0.00001 -0.00029 -0.00002 -0.00031 3.14143 D23 -1.04419 -0.00002 -0.00050 -0.00104 -0.00153 -1.04573 D24 1.07549 -0.00003 -0.00050 -0.00103 -0.00153 1.07396 D25 3.11873 -0.00003 -0.00037 -0.00098 -0.00135 3.11737 D26 -1.02461 -0.00010 -0.00033 -0.00087 -0.00120 -1.02581 D27 2.12952 -0.00008 -0.00014 -0.00183 -0.00196 2.12756 D28 -3.14088 0.00003 -0.00034 -0.00014 -0.00048 -3.14136 D29 1.05096 -0.00012 -0.00041 -0.00167 -0.00208 1.04887 D30 -1.06773 -0.00011 -0.00044 -0.00213 -0.00257 -1.07030 D31 -3.11389 0.00001 -0.00045 -0.00057 -0.00102 -3.11491 D32 -0.00094 0.00002 0.00053 0.00024 0.00077 -0.00016 D33 3.12717 0.00000 0.00032 0.00126 0.00159 3.12876 D34 -3.12944 0.00005 0.00024 0.00041 0.00065 -3.12879 D35 -0.00381 0.00004 0.00063 0.00127 0.00190 -0.00191 D36 2.10314 0.00009 0.00072 0.00187 0.00259 2.10574 D37 -2.11224 0.00005 0.00067 0.00138 0.00205 -2.11019 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.011393 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy=-3.238318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.523054 2.645317 0.876902 2 8 0 -3.146776 2.432285 1.004972 3 6 0 -2.450541 3.444504 0.336520 4 6 0 -3.402490 4.446591 -0.274316 5 6 0 -4.807159 3.904267 0.091244 6 1 0 -3.220083 5.450163 0.190483 7 1 0 -5.362969 4.623761 0.746932 8 8 0 -5.238538 1.818105 1.417040 9 8 0 -1.234010 3.362284 0.372507 10 6 0 -5.610243 3.647598 -1.192776 11 6 0 -3.272608 4.551067 -1.801384 12 1 0 -2.272664 4.967265 -2.079071 13 1 0 -6.636420 3.280624 -0.942753 14 6 0 -5.628725 4.943898 -1.955777 15 6 0 -4.410454 5.414613 -2.273014 16 6 0 -4.854986 2.620940 -2.048356 17 6 0 -3.471690 3.154566 -2.407033 18 1 0 -2.675381 2.466562 -2.021576 19 1 0 -3.355406 3.218055 -3.518299 20 1 0 -4.767698 1.658226 -1.481457 21 1 0 -5.444976 2.414827 -2.976787 22 1 0 -6.585048 5.407818 -2.210993 23 1 0 -4.199213 6.329822 -2.832220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398544 0.000000 3 C 2.286049 1.398628 0.000000 4 C 2.413618 2.399875 1.511128 0.000000 5 C 1.510937 2.399688 2.413543 1.549465 0.000000 6 H 3.167975 3.126717 2.153181 1.120922 2.217758 7 H 2.153274 3.127406 3.168805 2.217614 1.120947 8 O 1.219814 2.218668 3.403766 3.625010 2.509163 9 O 3.403860 2.218915 1.219837 2.509264 3.624947 10 C 2.543642 3.517919 3.516207 2.521137 1.536076 11 C 3.516918 3.518623 2.543798 1.536138 2.520959 12 H 4.381035 4.086749 2.861035 2.191974 3.501984 13 H 2.860258 4.085454 4.380066 3.502083 2.191866 14 C 3.811831 4.608070 4.195672 2.833858 2.438462 15 C 4.195670 4.608292 3.812119 2.438821 2.833413 16 C 2.944131 3.503768 3.485291 2.930865 2.495417 17 C 3.485531 3.502719 2.941750 2.494514 2.930343 18 H 3.441950 3.063231 2.562721 2.739001 3.327984 19 H 4.583582 4.595753 3.966067 3.469142 3.950604 20 H 2.568279 3.067391 3.444568 3.331060 2.742197 21 H 3.969129 4.597438 4.583108 3.950084 3.469590 22 H 4.627994 5.569376 5.238184 3.847512 3.274424 23 H 5.238134 5.569782 4.628589 3.274783 3.847020 6 7 8 9 10 6 H 0.000000 7 H 2.363163 0.000000 8 O 4.332488 2.887254 0.000000 9 O 2.887361 4.333569 4.417214 0.000000 10 C 3.297804 2.185522 3.208793 4.656493 0.000000 11 C 2.186015 3.296787 4.657490 3.208564 2.578991 12 H 2.506325 4.201698 5.562051 3.108858 3.696819 13 H 4.202675 2.506138 3.108321 5.560810 1.118133 14 C 3.265623 2.734547 4.615054 5.218805 1.504296 15 C 2.736249 3.263863 5.218917 4.615260 2.393480 16 C 3.961037 3.476057 3.577796 4.418330 1.535075 17 C 3.475652 3.960172 4.419436 3.574381 2.508168 18 H 3.753902 4.420551 4.337551 2.934536 3.270347 19 H 4.330782 4.919198 5.464761 4.433902 3.267545 20 H 4.423718 3.756921 2.940840 4.339118 2.179637 21 H 4.918843 4.330381 4.438965 5.463303 2.174795 22 H 4.134231 3.295078 5.278423 6.284289 2.255080 23 H 3.296852 4.132228 6.284267 5.279109 3.445738 11 12 13 14 15 11 C 0.000000 12 H 1.118132 0.000000 13 H 3.696823 4.814389 0.000000 14 C 2.393626 3.358406 2.192748 0.000000 15 C 1.504274 2.192687 3.358337 1.344023 0.000000 16 C 2.508049 3.489208 2.197964 2.450179 2.837726 17 C 1.535142 2.197977 3.489344 2.838687 2.450928 18 H 2.179525 2.533575 4.185258 3.855356 3.429971 19 H 2.175218 2.510665 4.171619 3.253919 2.736553 20 H 3.272029 4.187132 2.532686 3.429575 3.855467 21 H 3.265621 4.169460 2.511262 2.733574 3.250269 22 H 3.445876 4.336836 2.477100 1.093119 2.175489 23 H 2.255037 2.476972 4.336781 2.175418 1.093135 16 17 18 19 20 16 C 0.000000 17 C 1.525422 0.000000 18 H 2.185230 1.120730 0.000000 19 H 2.183122 1.119136 1.807583 0.000000 20 H 1.120629 2.185259 2.307147 2.928542 0.000000 21 H 1.119176 2.183046 2.930147 2.303196 1.807529 22 H 3.284244 3.848191 4.896158 4.115179 4.230180 23 H 3.847115 3.285168 4.231311 3.296333 4.896075 21 22 23 21 H 0.000000 22 H 3.293054 0.000000 23 H 4.110963 2.632152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411470 -1.143047 -0.196710 2 8 0 -2.146168 0.000109 0.133950 3 6 0 -1.410961 1.143002 -0.196846 4 6 0 -0.087692 0.774354 -0.826581 5 6 0 -0.087801 -0.775111 -0.825561 6 1 0 -0.057259 1.180625 -1.870843 7 1 0 -0.056010 -1.182537 -1.869360 8 8 0 -1.950667 -2.208431 0.052631 9 8 0 -1.949372 2.208783 0.052606 10 6 0 1.122599 -1.289612 -0.031993 11 6 0 1.123416 1.289378 -0.034313 12 1 0 1.151470 2.407051 -0.049712 13 1 0 1.149734 -2.407335 -0.045415 14 6 0 2.342865 -0.673140 -0.659542 15 6 0 2.343274 0.670882 -0.660611 16 6 0 1.028350 -0.761465 1.406282 17 6 0 1.027200 0.763956 1.404900 18 1 0 0.090321 1.154484 1.880066 19 1 0 1.894230 1.154100 1.995248 20 1 0 0.093408 -1.152657 1.884470 21 1 0 1.897540 -1.149094 1.995186 22 1 0 3.133348 -1.317822 -1.052520 23 1 0 3.134196 1.314329 -1.054772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962829 0.9031406 0.6743615 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.9123535303 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.921040 Diff= 0.558D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.345869 Diff=-0.133D+02 RMSDP= 0.521D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.253051 Diff=-0.907D+00 RMSDP= 0.242D-02. It= 4 PL= 0.382D-02 DiagD=F ESCF= -4.393204 Diff=-0.140D+00 RMSDP= 0.265D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -4.352452 Diff= 0.408D-01 RMSDP= 0.108D-03. It= 6 PL= 0.811D-03 DiagD=F ESCF= -4.352765 Diff=-0.313D-03 RMSDP= 0.994D-04. It= 7 PL= 0.387D-04 DiagD=F ESCF= -4.352935 Diff=-0.170D-03 RMSDP= 0.485D-05. It= 8 PL= 0.199D-04 DiagD=F ESCF= -4.352854 Diff= 0.810D-04 RMSDP= 0.220D-05. It= 9 PL= 0.106D-04 DiagD=F ESCF= -4.352854 Diff=-0.112D-06 RMSDP= 0.213D-05. It= 10 PL= 0.286D-05 DiagD=F ESCF= -4.352854 Diff=-0.712D-07 RMSDP= 0.292D-06. It= 11 PL= 0.164D-05 DiagD=F ESCF= -4.352854 Diff= 0.286D-07 RMSDP= 0.190D-06. It= 12 PL= 0.123D-05 DiagD=F ESCF= -4.352854 Diff=-0.828D-09 RMSDP= 0.363D-06. It= 13 PL= 0.283D-06 DiagD=F ESCF= -4.352854 Diff=-0.172D-08 RMSDP= 0.201D-07. Energy= -0.159967560685 NIter= 14. Dipole moment= 1.963891 -0.000509 -0.651087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115512 0.000053381 -0.000055349 2 8 0.000008687 0.000199287 -0.000108268 3 6 -0.000148646 0.000030590 0.000046759 4 6 -0.000038836 -0.000189694 0.000068723 5 6 0.000125406 -0.000025995 0.000005718 6 1 -0.000020404 0.000013145 -0.000022338 7 1 0.000003317 0.000003363 0.000013149 8 8 -0.000083103 -0.000057483 0.000019062 9 8 0.000010825 -0.000019043 -0.000015629 10 6 0.000021590 0.000000285 -0.000002635 11 6 0.000032418 -0.000079808 0.000063344 12 1 -0.000000077 -0.000005562 0.000000228 13 1 0.000003248 -0.000011643 -0.000002062 14 6 -0.000076104 0.000062813 0.000001856 15 6 0.000044317 0.000079088 -0.000009050 16 6 0.000017997 -0.000045953 0.000025406 17 6 -0.000013230 0.000003290 0.000007636 18 1 -0.000019611 0.000011124 -0.000041346 19 1 -0.000001653 0.000002077 0.000000482 20 1 0.000007694 -0.000000709 0.000009362 21 1 0.000006206 -0.000021712 -0.000001409 22 1 0.000000042 0.000003970 -0.000001024 23 1 0.000004407 -0.000004812 -0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199287 RMS 0.000054324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000172825 RMS 0.000035541 Search for a local minimum. Step number 9 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6090082E-06 0.4843005E-05 0.1257501 Update second derivatives using D2CorL and points 8 9 Trust test= 1.09D+00 RLast= 1.16D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 1.14443750D-07. Quartic linear search produced a step of 0.10378. Iteration 1 RMS(Cart)= 0.00092520 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64286 -0.00008 -0.00003 -0.00018 -0.00021 2.64265 R2 2.85526 -0.00009 0.00001 -0.00014 -0.00013 2.85512 R3 2.30512 0.00010 0.00000 0.00013 0.00013 2.30524 R4 2.64302 -0.00017 0.00018 -0.00033 -0.00015 2.64287 R5 2.85562 -0.00016 0.00006 -0.00073 -0.00067 2.85495 R6 2.30516 0.00001 0.00000 0.00006 0.00005 2.30521 R7 2.92806 -0.00011 -0.00003 -0.00036 -0.00039 2.92767 R8 2.11824 0.00000 0.00004 0.00010 0.00014 2.11837 R9 2.90288 -0.00003 -0.00001 -0.00008 -0.00009 2.90279 R10 2.11828 0.00001 0.00003 0.00006 0.00010 2.11838 R11 2.90276 -0.00001 -0.00002 0.00001 -0.00001 2.90275 R12 2.11296 0.00000 0.00002 0.00001 0.00003 2.11299 R13 2.84271 0.00007 -0.00003 0.00025 0.00023 2.84293 R14 2.90087 0.00002 0.00001 -0.00001 0.00000 2.90087 R15 2.11296 0.00000 0.00002 0.00001 0.00002 2.11299 R16 2.84266 0.00004 0.00000 0.00018 0.00018 2.84285 R17 2.90100 0.00001 0.00001 -0.00012 -0.00011 2.90088 R18 2.53984 0.00004 0.00001 0.00010 0.00011 2.53994 R19 2.06570 0.00000 0.00000 -0.00001 -0.00001 2.06568 R20 2.06573 0.00000 -0.00001 -0.00003 -0.00004 2.06569 R21 2.88263 -0.00002 0.00000 -0.00009 -0.00009 2.88254 R22 2.11768 0.00001 0.00002 0.00002 0.00004 2.11773 R23 2.11494 0.00000 0.00002 0.00000 0.00001 2.11495 R24 2.11787 -0.00003 -0.00003 -0.00013 -0.00016 2.11772 R25 2.11486 0.00000 0.00003 0.00005 0.00008 2.11494 A1 1.93861 -0.00005 0.00005 -0.00028 -0.00024 1.93837 A2 2.01902 0.00006 -0.00006 0.00032 0.00026 2.01928 A3 2.32541 -0.00001 0.00000 -0.00004 -0.00003 2.32538 A4 1.91332 0.00004 -0.00006 0.00030 0.00024 1.91356 A5 1.93856 0.00000 0.00000 -0.00027 -0.00027 1.93829 A6 2.01925 -0.00001 0.00002 0.00003 0.00005 2.01930 A7 2.32523 0.00001 -0.00002 0.00025 0.00023 2.32546 A8 1.81689 0.00002 -0.00001 0.00032 0.00031 1.81721 A9 1.90031 0.00002 -0.00008 0.00038 0.00030 1.90061 A10 1.97542 -0.00002 0.00018 -0.00013 0.00004 1.97547 A11 1.94235 -0.00002 0.00000 -0.00023 -0.00023 1.94211 A12 1.91239 0.00001 0.00003 0.00022 0.00025 1.91264 A13 1.91512 0.00000 -0.00011 -0.00052 -0.00063 1.91449 A14 1.81713 -0.00001 0.00003 -0.00010 -0.00008 1.81705 A15 1.90064 0.00000 -0.00005 -0.00023 -0.00028 1.90035 A16 1.97549 0.00000 0.00010 0.00044 0.00054 1.97603 A17 1.94212 0.00000 -0.00003 0.00006 0.00003 1.94215 A18 1.91265 0.00002 -0.00002 -0.00019 -0.00022 1.91243 A19 1.91450 -0.00001 -0.00002 0.00002 0.00000 1.91450 A20 1.92596 0.00000 0.00001 0.00004 0.00004 1.92600 A21 1.86128 -0.00001 0.00000 -0.00002 -0.00003 1.86126 A22 1.89697 -0.00002 -0.00003 -0.00016 -0.00020 1.89678 A23 1.96596 0.00000 -0.00002 -0.00007 -0.00009 1.96587 A24 1.93549 -0.00002 -0.00001 -0.00016 -0.00017 1.93533 A25 1.87515 0.00005 0.00006 0.00039 0.00044 1.87559 A26 1.92603 0.00000 0.00002 -0.00005 -0.00003 1.92600 A27 1.86164 -0.00002 -0.00013 -0.00027 -0.00041 1.86124 A28 1.89585 0.00002 0.00013 0.00055 0.00068 1.89653 A29 1.96591 -0.00003 -0.00002 0.00004 0.00002 1.96592 A30 1.93543 0.00000 -0.00001 -0.00006 -0.00007 1.93536 A31 1.87594 0.00003 0.00001 -0.00019 -0.00018 1.87576 A32 1.99367 -0.00004 0.00001 -0.00005 -0.00004 1.99364 A33 2.08850 0.00002 -0.00002 0.00003 0.00001 2.08851 A34 2.20094 0.00001 0.00001 0.00002 0.00003 2.20096 A35 1.99389 -0.00002 -0.00002 -0.00017 -0.00020 1.99369 A36 2.08845 0.00000 0.00001 0.00005 0.00006 2.08851 A37 2.20078 0.00001 0.00002 0.00013 0.00014 2.20092 A38 1.92117 -0.00002 -0.00001 -0.00008 -0.00009 1.92108 A39 1.90808 0.00001 -0.00001 -0.00002 -0.00004 1.90805 A40 1.90304 0.00003 0.00005 0.00015 0.00020 1.90324 A41 1.92713 0.00000 0.00001 -0.00002 -0.00001 1.92712 A42 1.92561 0.00001 0.00000 0.00004 0.00005 1.92565 A43 1.87812 -0.00002 -0.00004 -0.00007 -0.00011 1.87801 A44 1.92097 0.00000 -0.00001 0.00002 0.00001 1.92099 A45 1.90775 0.00001 0.00005 0.00025 0.00031 1.90806 A46 1.90357 0.00000 -0.00003 -0.00018 -0.00021 1.90336 A47 1.92698 0.00000 0.00002 0.00009 0.00011 1.92709 A48 1.92575 0.00000 -0.00002 -0.00006 -0.00008 1.92567 A49 1.87813 0.00000 -0.00001 -0.00013 -0.00014 1.87799 D1 -0.02149 -0.00001 -0.00021 -0.00121 -0.00142 -0.02291 D2 3.13600 -0.00001 -0.00010 -0.00110 -0.00120 3.13480 D3 0.01214 0.00001 0.00031 0.00090 0.00121 0.01335 D4 -2.06107 0.00002 0.00036 0.00100 0.00135 -2.05971 D5 3.13408 0.00002 0.00017 0.00077 0.00094 3.13501 D6 0.02215 0.00000 0.00002 0.00101 0.00103 0.02318 D7 -3.13568 0.00002 -0.00007 0.00176 0.00169 -3.13399 D8 -0.01379 0.00001 0.00017 -0.00041 -0.00024 -0.01403 D9 2.05940 0.00001 0.00013 -0.00033 -0.00020 2.05920 D10 -3.13529 -0.00002 0.00029 -0.00134 -0.00105 -3.13634 D11 0.00095 -0.00001 -0.00028 -0.00028 -0.00056 0.00039 D12 2.04558 -0.00002 -0.00034 -0.00058 -0.00092 2.04466 D13 -2.04328 -0.00004 -0.00018 -0.00080 -0.00098 -2.04426 D14 -1.14871 0.00002 0.00021 0.00090 0.00111 -1.14760 D15 2.99373 0.00008 0.00030 0.00106 0.00136 2.99509 D16 3.11527 0.00001 0.00010 0.00044 0.00053 3.11581 D17 1.14742 -0.00001 0.00004 0.00021 0.00026 1.14767 D18 -2.99523 -0.00001 0.00002 0.00014 0.00015 -2.99507 D19 -3.11607 0.00000 0.00012 0.00023 0.00035 -3.11572 D20 1.02618 0.00001 -0.00003 0.00026 0.00024 1.02642 D21 -2.12747 0.00000 -0.00001 0.00028 0.00026 -2.12721 D22 3.14143 0.00000 -0.00003 0.00025 0.00022 -3.14154 D23 -1.04573 -0.00001 -0.00016 -0.00096 -0.00112 -1.04685 D24 1.07396 -0.00002 -0.00016 -0.00105 -0.00121 1.07274 D25 3.11737 0.00001 -0.00014 -0.00080 -0.00094 3.11643 D26 -1.02581 -0.00002 -0.00012 -0.00005 -0.00018 -1.02599 D27 2.12756 -0.00001 -0.00020 0.00009 -0.00012 2.12744 D28 -3.14136 0.00001 -0.00005 0.00018 0.00013 -3.14123 D29 1.04887 -0.00003 -0.00022 -0.00120 -0.00141 1.04746 D30 -1.07030 -0.00003 -0.00027 -0.00148 -0.00175 -1.07205 D31 -3.11491 -0.00001 -0.00011 -0.00094 -0.00105 -3.11596 D32 -0.00016 -0.00001 0.00008 -0.00015 -0.00007 -0.00023 D33 3.12876 -0.00002 0.00016 -0.00030 -0.00013 3.12863 D34 -3.12879 0.00000 0.00007 -0.00017 -0.00010 -3.12889 D35 -0.00191 0.00003 0.00020 0.00122 0.00141 -0.00050 D36 2.10574 0.00004 0.00027 0.00160 0.00187 2.10761 D37 -2.11019 0.00003 0.00021 0.00131 0.00152 -2.10867 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004323 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.054478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.522916 2.645121 0.877014 2 8 0 -3.146642 2.433555 1.006332 3 6 0 -2.450624 3.445360 0.337200 4 6 0 -3.402845 4.446296 -0.274224 5 6 0 -4.807266 3.903853 0.091231 6 1 0 -3.221259 5.450464 0.189782 7 1 0 -5.363159 4.623177 0.747122 8 8 0 -5.238321 1.817335 1.416531 9 8 0 -1.234052 3.363117 0.372734 10 6 0 -5.610184 3.647658 -1.192982 11 6 0 -3.272396 4.550466 -1.801218 12 1 0 -2.272200 4.966301 -2.078592 13 1 0 -6.636519 3.280873 -0.943261 14 6 0 -5.628320 4.944285 -1.955671 15 6 0 -4.409850 5.414714 -2.272811 16 6 0 -4.855028 2.620653 -2.048236 17 6 0 -3.472053 3.154463 -2.407672 18 1 0 -2.675438 2.466026 -2.023864 19 1 0 -3.356886 3.219015 -3.519039 20 1 0 -4.767255 1.658322 -1.480719 21 1 0 -5.445236 2.413617 -2.976332 22 1 0 -6.584506 5.408574 -2.210696 23 1 0 -4.198179 6.329911 -2.831840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398432 0.000000 3 C 2.286084 1.398546 0.000000 4 C 2.413326 2.399289 1.510773 0.000000 5 C 1.510867 2.399346 2.413396 1.549258 0.000000 6 H 3.168051 3.126349 2.153149 1.120994 2.217461 7 H 2.153042 3.126433 3.168304 2.217491 1.120998 8 O 1.219882 2.218808 3.403921 3.624784 2.509141 9 O 3.403886 2.218903 1.219866 2.509082 3.624845 10 C 2.544035 3.518532 3.516419 2.520771 1.536071 11 C 3.516684 3.518446 2.543502 1.536092 2.520971 12 H 4.380549 4.086099 2.860270 2.191919 3.501926 13 H 2.860926 4.086330 4.380451 3.501781 2.191904 14 C 3.812109 4.608248 4.195448 2.833372 2.438530 15 C 4.195811 4.608230 3.811703 2.438493 2.833608 16 C 2.944144 3.504850 3.485916 2.930688 2.495236 17 C 3.486102 3.504430 2.943172 2.495040 2.930682 18 H 3.443884 3.066785 2.565981 2.740771 3.329513 19 H 4.584131 4.597840 3.967760 3.469460 3.950525 20 H 2.567563 3.068028 3.444577 3.330172 2.741357 21 H 3.968948 4.598429 4.583851 3.950258 3.469546 22 H 4.628259 5.569463 5.237840 3.846930 3.274390 23 H 5.238199 5.569460 4.627893 3.274440 3.847217 6 7 8 9 10 6 H 0.000000 7 H 2.362788 0.000000 8 O 4.332791 2.887290 0.000000 9 O 2.887816 4.333295 4.417366 0.000000 10 C 3.296833 2.185557 3.209037 4.656497 0.000000 11 C 2.185565 3.297062 4.657121 3.207914 2.578812 12 H 2.506122 4.201955 5.561451 3.107563 3.696656 13 H 4.201774 2.506116 3.108941 5.561048 1.118147 14 C 3.263913 2.734686 4.615372 5.218347 1.504415 15 C 2.734665 3.264250 5.219075 4.614505 2.393601 16 C 3.960525 3.475964 3.577267 4.418577 1.535077 17 C 3.475815 3.960572 4.419518 3.575311 2.508051 18 H 3.755664 4.422161 4.338834 2.937013 3.270986 19 H 4.330486 4.919038 5.464828 4.435435 3.266746 20 H 4.422784 3.756161 2.939599 4.338794 2.179628 21 H 4.918617 4.330474 4.437974 5.463686 2.174949 22 H 4.132249 3.295030 5.278825 6.283738 2.255188 23 H 3.295148 4.132685 6.284416 5.277993 3.445881 11 12 13 14 15 11 C 0.000000 12 H 1.118145 0.000000 13 H 3.696658 4.814242 0.000000 14 C 2.393601 3.358442 2.192801 0.000000 15 C 1.504369 2.192794 3.358427 1.344080 0.000000 16 C 2.507972 3.489124 2.197855 2.450676 2.838203 17 C 1.535081 2.197885 3.489172 2.838530 2.450793 18 H 2.179638 2.533174 4.185909 3.855635 3.430003 19 H 2.175042 2.510864 4.170665 3.252704 2.735491 20 H 3.271364 4.186344 2.532919 3.429951 3.855598 21 H 3.266229 4.170167 2.510910 2.734876 3.251700 22 H 3.445881 4.336939 2.477137 1.093112 2.175551 23 H 2.255145 2.477137 4.336918 2.175531 1.093116 16 17 18 19 20 16 C 0.000000 17 C 1.525375 0.000000 18 H 2.185204 1.120647 0.000000 19 H 2.183055 1.119181 1.807460 0.000000 20 H 1.120652 2.185230 2.307182 2.929104 0.000000 21 H 1.119183 2.183043 2.929458 2.303129 1.807481 22 H 3.284812 3.848010 4.896356 4.113813 4.230799 23 H 3.847607 3.284911 4.230977 3.295101 4.896235 21 22 23 21 H 0.000000 22 H 3.294526 0.000000 23 H 4.112589 2.632344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411832 -1.142789 -0.196596 2 8 0 -2.146598 0.000548 0.132815 3 6 0 -1.410886 1.143294 -0.197016 4 6 0 -0.087787 0.774212 -0.826003 5 6 0 -0.088174 -0.775046 -0.825414 6 1 0 -0.056325 1.180552 -1.870285 7 1 0 -0.056900 -1.182236 -1.869375 8 8 0 -1.950920 -2.208183 0.053270 9 8 0 -1.948760 2.209183 0.053277 10 6 0 1.122659 -1.289671 -0.032595 11 6 0 1.123162 1.289140 -0.033519 12 1 0 1.150847 2.406844 -0.048310 13 1 0 1.150028 -2.407397 -0.046487 14 6 0 2.342628 -0.672755 -0.660572 15 6 0 2.342932 0.671324 -0.660887 16 6 0 1.028448 -0.762383 1.405998 17 6 0 1.028318 0.762992 1.405456 18 1 0 0.092595 1.153969 1.882331 19 1 0 1.896554 1.152162 1.994759 20 1 0 0.093069 -1.153213 1.883678 21 1 0 1.897114 -1.150967 1.995060 22 1 0 3.132897 -1.317177 -1.054386 23 1 0 3.133531 1.315167 -1.054996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962180 0.9030956 0.6743519 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 430.9092810292 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 9.916645 Diff= 0.558D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.346340 Diff=-0.133D+02 RMSDP= 0.521D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.253131 Diff=-0.907D+00 RMSDP= 0.242D-02. It= 4 PL= 0.382D-02 DiagD=F ESCF= -4.393192 Diff=-0.140D+00 RMSDP= 0.265D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -4.352463 Diff= 0.407D-01 RMSDP= 0.108D-03. It= 6 PL= 0.809D-03 DiagD=F ESCF= -4.352776 Diff=-0.313D-03 RMSDP= 0.994D-04. It= 7 PL= 0.385D-04 DiagD=F ESCF= -4.352946 Diff=-0.170D-03 RMSDP= 0.481D-05. It= 8 PL= 0.197D-04 DiagD=F ESCF= -4.352865 Diff= 0.811D-04 RMSDP= 0.215D-05. It= 9 PL= 0.105D-04 DiagD=F ESCF= -4.352865 Diff=-0.107D-06 RMSDP= 0.202D-05. It= 10 PL= 0.244D-05 DiagD=F ESCF= -4.352865 Diff=-0.645D-07 RMSDP= 0.259D-06. It= 11 PL= 0.107D-05 DiagD=F ESCF= -4.352865 Diff= 0.260D-07 RMSDP= 0.165D-06. It= 12 PL= 0.835D-06 DiagD=F ESCF= -4.352865 Diff=-0.650D-09 RMSDP= 0.291D-06. It= 13 PL= 0.285D-06 DiagD=F ESCF= -4.352865 Diff=-0.105D-08 RMSDP= 0.190D-07. Energy= -0.159967969648 NIter= 14. Dipole moment= 1.963787 -0.000479 -0.651366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057206 -0.000020665 0.000009572 2 8 0.000081563 -0.000024680 0.000000244 3 6 0.000019799 -0.000073644 0.000044428 4 6 0.000010839 0.000083819 -0.000039158 5 6 -0.000017857 0.000022245 -0.000012355 6 1 0.000000188 -0.000008791 0.000004234 7 1 0.000004499 -0.000000077 -0.000006135 8 8 0.000032130 0.000029002 -0.000036259 9 8 -0.000042452 -0.000002675 0.000015516 10 6 -0.000031289 0.000007494 -0.000001993 11 6 -0.000003949 0.000010492 -0.000019810 12 1 -0.000004532 -0.000004504 0.000002356 13 1 0.000007036 -0.000000048 0.000000579 14 6 0.000016460 -0.000015321 0.000002994 15 6 -0.000015164 0.000004536 0.000006594 16 6 -0.000009395 -0.000017776 0.000013007 17 6 -0.000006873 0.000007997 -0.000013189 18 1 0.000007111 0.000002823 0.000005091 19 1 0.000000374 -0.000000518 0.000009797 20 1 0.000001308 0.000006912 0.000007411 21 1 0.000005717 -0.000005558 0.000006414 22 1 0.000001005 -0.000001145 0.000000102 23 1 0.000000689 0.000000084 0.000000558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083819 RMS 0.000023341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078845 RMS 0.000017370 Search for a local minimum. Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1928380E-06 0.1252020E-05 0.1540215 Update second derivatives using D2CorL and points 9 10 Trust test= 8.09D-01 RLast= 6.32D-03 DXMaxT set to 8.49D-01 RFO step: Lambda= 9.69902659D-09. Quartic linear search produced a step of -0.16109. Iteration 1 RMS(Cart)= 0.00019181 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64265 0.00004 0.00003 0.00007 0.00010 2.64276 R2 2.85512 0.00001 0.00002 0.00001 0.00003 2.85515 R3 2.30524 -0.00005 -0.00002 -0.00003 -0.00005 2.30520 R4 2.64287 -0.00003 0.00002 -0.00012 -0.00010 2.64277 R5 2.85495 0.00008 0.00011 0.00009 0.00020 2.85515 R6 2.30521 -0.00004 -0.00001 -0.00002 -0.00002 2.30519 R7 2.92767 0.00001 0.00006 0.00000 0.00006 2.92774 R8 2.11837 -0.00001 -0.00002 -0.00001 -0.00003 2.11834 R9 2.90279 0.00001 0.00001 -0.00003 -0.00001 2.90278 R10 2.11838 -0.00001 -0.00002 0.00000 -0.00002 2.11836 R11 2.90275 -0.00002 0.00000 0.00001 0.00001 2.90276 R12 2.11299 -0.00001 0.00000 -0.00001 -0.00001 2.11298 R13 2.84293 -0.00001 -0.00004 -0.00004 -0.00008 2.84286 R14 2.90087 -0.00001 0.00000 0.00001 0.00001 2.90089 R15 2.11299 -0.00001 0.00000 -0.00001 -0.00001 2.11298 R16 2.84285 0.00000 -0.00003 0.00002 -0.00001 2.84284 R17 2.90088 0.00000 0.00002 -0.00003 -0.00001 2.90087 R18 2.53994 0.00000 -0.00002 0.00000 -0.00002 2.53993 R19 2.06568 0.00000 0.00000 0.00000 0.00000 2.06569 R20 2.06569 0.00000 0.00001 0.00000 0.00000 2.06569 R21 2.88254 0.00001 0.00001 0.00000 0.00002 2.88256 R22 2.11773 0.00000 -0.00001 0.00000 0.00000 2.11772 R23 2.11495 -0.00001 0.00000 -0.00002 -0.00002 2.11493 R24 2.11772 0.00001 0.00003 -0.00001 0.00002 2.11773 R25 2.11494 -0.00001 -0.00001 -0.00001 -0.00002 2.11492 A1 1.93837 0.00002 0.00004 0.00001 0.00004 1.93842 A2 2.01928 -0.00001 -0.00004 -0.00002 -0.00007 2.01922 A3 2.32538 -0.00001 0.00001 0.00002 0.00002 2.32540 A4 1.91356 -0.00003 -0.00004 -0.00004 -0.00008 1.91348 A5 1.93829 0.00003 0.00004 0.00009 0.00013 1.93842 A6 2.01930 -0.00003 -0.00001 -0.00005 -0.00005 2.01924 A7 2.32546 0.00000 -0.00004 -0.00004 -0.00008 2.32538 A8 1.81721 -0.00002 -0.00005 -0.00008 -0.00013 1.81708 A9 1.90061 0.00000 -0.00005 -0.00002 -0.00007 1.90054 A10 1.97547 0.00001 -0.00001 0.00016 0.00015 1.97562 A11 1.94211 0.00000 0.00004 -0.00001 0.00002 1.94214 A12 1.91264 -0.00002 -0.00004 -0.00003 -0.00007 1.91256 A13 1.91449 0.00003 0.00010 -0.00001 0.00009 1.91458 A14 1.81705 0.00000 0.00001 0.00003 0.00004 1.81709 A15 1.90035 0.00001 0.00005 0.00002 0.00007 1.90042 A16 1.97603 -0.00004 -0.00009 -0.00009 -0.00018 1.97585 A17 1.94215 0.00000 0.00000 -0.00004 -0.00004 1.94211 A18 1.91243 0.00003 0.00003 0.00004 0.00007 1.91250 A19 1.91450 0.00000 0.00000 0.00004 0.00004 1.91454 A20 1.92600 0.00001 -0.00001 0.00000 0.00000 1.92600 A21 1.86126 -0.00001 0.00000 0.00000 0.00001 1.86126 A22 1.89678 -0.00004 0.00003 -0.00013 -0.00009 1.89668 A23 1.96587 0.00001 0.00001 0.00004 0.00005 1.96593 A24 1.93533 0.00000 0.00003 -0.00002 0.00001 1.93533 A25 1.87559 0.00003 -0.00007 0.00010 0.00003 1.87562 A26 1.92600 0.00000 0.00001 0.00000 0.00001 1.92601 A27 1.86124 0.00000 0.00007 -0.00005 0.00002 1.86126 A28 1.89653 -0.00003 -0.00011 0.00008 -0.00003 1.89650 A29 1.96592 0.00001 0.00000 0.00001 0.00001 1.96593 A30 1.93536 0.00000 0.00001 -0.00003 -0.00002 1.93535 A31 1.87576 0.00002 0.00003 -0.00002 0.00001 1.87577 A32 1.99364 0.00001 0.00001 0.00003 0.00003 1.99367 A33 2.08851 -0.00001 0.00000 -0.00001 -0.00001 2.08851 A34 2.20096 -0.00001 0.00000 -0.00002 -0.00002 2.20094 A35 1.99369 0.00000 0.00003 -0.00002 0.00001 1.99370 A36 2.08851 0.00000 -0.00001 0.00000 -0.00001 2.08850 A37 2.20092 0.00000 -0.00002 0.00002 0.00000 2.20092 A38 1.92108 0.00000 0.00001 -0.00004 -0.00003 1.92105 A39 1.90805 0.00000 0.00001 -0.00001 -0.00001 1.90804 A40 1.90324 0.00001 -0.00003 0.00007 0.00004 1.90328 A41 1.92712 0.00000 0.00000 -0.00001 0.00000 1.92712 A42 1.92565 0.00000 -0.00001 0.00002 0.00001 1.92567 A43 1.87801 -0.00001 0.00002 -0.00003 -0.00001 1.87800 A44 1.92099 0.00001 0.00000 0.00004 0.00004 1.92103 A45 1.90806 -0.00002 -0.00005 -0.00002 -0.00007 1.90799 A46 1.90336 0.00000 0.00003 -0.00003 0.00001 1.90337 A47 1.92709 0.00001 -0.00002 0.00002 0.00001 1.92710 A48 1.92567 0.00000 0.00001 -0.00001 0.00000 1.92567 A49 1.87799 0.00000 0.00002 -0.00001 0.00001 1.87800 D1 -0.02291 0.00000 0.00023 0.00003 0.00025 -0.02266 D2 3.13480 -0.00001 0.00019 -0.00005 0.00014 3.13494 D3 0.01335 0.00001 -0.00020 0.00018 -0.00001 0.01334 D4 -2.05971 0.00000 -0.00022 0.00020 -0.00002 -2.05973 D5 3.13501 0.00002 -0.00015 0.00028 0.00013 3.13514 D6 0.02318 -0.00001 -0.00017 -0.00024 -0.00040 0.02278 D7 -3.13399 -0.00001 -0.00027 -0.00032 -0.00059 -3.13459 D8 -0.01403 0.00001 0.00004 0.00034 0.00038 -0.01365 D9 2.05920 0.00001 0.00003 0.00027 0.00030 2.05951 D10 -3.13634 0.00001 0.00017 0.00044 0.00061 -3.13573 D11 0.00039 -0.00001 0.00009 -0.00030 -0.00021 0.00018 D12 2.04466 0.00000 0.00015 -0.00028 -0.00013 2.04453 D13 -2.04426 0.00000 0.00016 -0.00022 -0.00007 -2.04433 D14 -1.14760 -0.00003 -0.00018 0.00007 -0.00011 -1.14771 D15 2.99509 -0.00004 -0.00022 0.00009 -0.00013 2.99496 D16 3.11581 0.00001 -0.00009 0.00009 0.00001 3.11581 D17 1.14767 0.00000 -0.00004 0.00003 -0.00001 1.14766 D18 -2.99507 0.00001 -0.00002 0.00008 0.00006 -2.99502 D19 -3.11572 0.00000 -0.00006 0.00004 -0.00002 -3.11574 D20 1.02642 -0.00001 -0.00004 -0.00008 -0.00012 1.02630 D21 -2.12721 -0.00001 -0.00004 -0.00007 -0.00011 -2.12732 D22 -3.14154 -0.00001 -0.00004 -0.00006 -0.00009 3.14156 D23 -1.04685 -0.00001 0.00018 -0.00023 -0.00005 -1.04690 D24 1.07274 -0.00001 0.00020 -0.00027 -0.00007 1.07267 D25 3.11643 0.00000 0.00015 -0.00014 0.00002 3.11645 D26 -1.02599 0.00000 0.00003 -0.00011 -0.00008 -1.02607 D27 2.12744 0.00000 0.00002 -0.00008 -0.00006 2.12738 D28 -3.14123 -0.00001 -0.00002 -0.00009 -0.00011 -3.14134 D29 1.04746 0.00001 0.00023 -0.00020 0.00003 1.04749 D30 -1.07205 0.00001 0.00028 -0.00024 0.00004 -1.07201 D31 -3.11596 -0.00001 0.00017 -0.00017 0.00000 -3.11596 D32 -0.00023 0.00000 0.00001 0.00008 0.00009 -0.00014 D33 3.12863 0.00000 0.00002 0.00004 0.00007 3.12869 D34 -3.12889 -0.00001 0.00002 0.00006 0.00008 -3.12880 D35 -0.00050 0.00001 -0.00023 0.00029 0.00007 -0.00043 D36 2.10761 0.00000 -0.00030 0.00031 0.00001 2.10762 D37 -2.10867 0.00002 -0.00024 0.00034 0.00009 -2.10858 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001153 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-5.593674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3984 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5109 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2199 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3985 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5108 -DE/DX = 0.0001 ! ! R6 R(3,9) 1.2199 -DE/DX = 0.0 ! ! R7 R(4,5) 1.5493 -DE/DX = 0.0 ! ! R8 R(4,6) 1.121 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5361 -DE/DX = 0.0 ! ! R10 R(5,7) 1.121 -DE/DX = 0.0 ! ! R11 R(5,10) 1.5361 -DE/DX = 0.0 ! ! R12 R(10,13) 1.1181 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5044 -DE/DX = 0.0 ! ! R14 R(10,16) 1.5351 -DE/DX = 0.0 ! ! R15 R(11,12) 1.1181 -DE/DX = 0.0 ! ! R16 R(11,15) 1.5044 -DE/DX = 0.0 ! ! R17 R(11,17) 1.5351 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3441 -DE/DX = 0.0 ! ! R19 R(14,22) 1.0931 -DE/DX = 0.0 ! ! R20 R(15,23) 1.0931 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5254 -DE/DX = 0.0 ! ! R22 R(16,20) 1.1207 -DE/DX = 0.0 ! ! R23 R(16,21) 1.1192 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1206 -DE/DX = 0.0 ! ! R25 R(17,19) 1.1192 -DE/DX = 0.0 ! ! A1 A(2,1,5) 111.0607 -DE/DX = 0.0 ! ! A2 A(2,1,8) 115.6964 -DE/DX = 0.0 ! ! A3 A(5,1,8) 133.2343 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6389 -DE/DX = 0.0 ! ! A5 A(2,3,4) 111.0558 -DE/DX = 0.0 ! ! A6 A(2,3,9) 115.6972 -DE/DX = 0.0 ! ! A7 A(4,3,9) 133.2389 -DE/DX = 0.0 ! ! A8 A(3,4,5) 104.1182 -DE/DX = 0.0 ! ! A9 A(3,4,6) 108.897 -DE/DX = 0.0 ! ! A10 A(3,4,11) 113.1859 -DE/DX = 0.0 ! ! A11 A(5,4,6) 111.2749 -DE/DX = 0.0 ! ! A12 A(5,4,11) 109.5859 -DE/DX = 0.0 ! ! A13 A(6,4,11) 109.6923 -DE/DX = 0.0 ! ! A14 A(1,5,4) 104.1095 -DE/DX = 0.0 ! ! A15 A(1,5,7) 108.8822 -DE/DX = 0.0 ! ! A16 A(1,5,10) 113.2183 -DE/DX = 0.0 ! ! A17 A(4,5,7) 111.277 -DE/DX = 0.0 ! ! A18 A(4,5,10) 109.5742 -DE/DX = 0.0 ! ! A19 A(7,5,10) 109.6929 -DE/DX = 0.0 ! ! A20 A(5,10,13) 110.3518 -DE/DX = 0.0 ! ! A21 A(5,10,14) 106.6422 -DE/DX = 0.0 ! ! A22 A(5,10,16) 108.6772 -DE/DX = 0.0 ! ! A23 A(13,10,14) 112.6363 -DE/DX = 0.0 ! ! A24 A(13,10,16) 110.886 -DE/DX = 0.0 ! ! A25 A(14,10,16) 107.4635 -DE/DX = 0.0 ! ! A26 A(4,11,12) 110.3517 -DE/DX = 0.0 ! ! A27 A(4,11,15) 106.6411 -DE/DX = 0.0 ! ! A28 A(4,11,17) 108.6634 -DE/DX = 0.0 ! ! A29 A(12,11,15) 112.6392 -DE/DX = 0.0 ! ! A30 A(12,11,17) 110.8881 -DE/DX = 0.0 ! ! A31 A(15,11,17) 107.473 -DE/DX = 0.0 ! ! A32 A(10,14,15) 114.227 -DE/DX = 0.0 ! ! A33 A(10,14,22) 119.663 -DE/DX = 0.0 ! ! A34 A(15,14,22) 126.106 -DE/DX = 0.0 ! ! A35 A(11,15,14) 114.2299 -DE/DX = 0.0 ! ! A36 A(11,15,23) 119.6626 -DE/DX = 0.0 ! ! A37 A(14,15,23) 126.1036 -DE/DX = 0.0 ! ! A38 A(10,16,17) 110.0699 -DE/DX = 0.0 ! ! A39 A(10,16,20) 109.3229 -DE/DX = 0.0 ! ! A40 A(10,16,21) 109.0476 -DE/DX = 0.0 ! ! A41 A(17,16,20) 110.4159 -DE/DX = 0.0 ! ! A42 A(17,16,21) 110.3318 -DE/DX = 0.0 ! ! A43 A(20,16,21) 107.602 -DE/DX = 0.0 ! ! A44 A(11,17,16) 110.0644 -DE/DX = 0.0 ! ! A45 A(11,17,18) 109.3236 -DE/DX = 0.0 ! ! A46 A(11,17,19) 109.0546 -DE/DX = 0.0 ! ! A47 A(16,17,18) 110.4142 -DE/DX = 0.0 ! ! A48 A(16,17,19) 110.3329 -DE/DX = 0.0 ! ! A49 A(18,17,19) 107.6007 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.3127 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 179.6107 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 0.7652 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -118.0129 -DE/DX = 0.0 ! ! D5 D(8,1,5,4) 179.6231 -DE/DX = 0.0 ! ! D6 D(1,2,3,4) 1.3282 -DE/DX = 0.0 ! ! D7 D(1,2,3,9) -179.5647 -DE/DX = 0.0 ! ! D8 D(2,3,4,5) -0.8037 -DE/DX = 0.0 ! ! D9 D(2,3,4,6) 117.9836 -DE/DX = 0.0 ! ! D10 D(9,3,4,5) -179.6992 -DE/DX = 0.0 ! ! D11 D(3,4,5,1) 0.0222 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 117.1505 -DE/DX = 0.0 ! ! D13 D(6,4,5,1) -117.1275 -DE/DX = 0.0 ! ! D14 D(3,4,11,12) -65.7528 -DE/DX = 0.0 ! ! D15 D(3,4,11,15) 171.6063 -DE/DX = 0.0 ! ! D16 D(5,4,11,12) 178.5225 -DE/DX = 0.0 ! ! D17 D(1,5,10,13) 65.7567 -DE/DX = 0.0 ! ! D18 D(1,5,10,14) -171.605 -DE/DX = 0.0 ! ! D19 D(4,5,10,13) -178.5176 -DE/DX = 0.0 ! ! D20 D(5,10,14,15) 58.8094 -DE/DX = 0.0 ! ! D21 D(5,10,14,22) -121.88 -DE/DX = 0.0 ! ! D22 D(13,10,14,15) 180.0032 -DE/DX = 0.0 ! ! D23 D(5,10,16,17) -59.9802 -DE/DX = 0.0 ! ! D24 D(5,10,16,20) 61.4637 -DE/DX = 0.0 ! ! D25 D(13,10,16,17) 178.5583 -DE/DX = 0.0 ! ! D26 D(4,11,15,14) -58.7848 -DE/DX = 0.0 ! ! D27 D(4,11,15,23) 121.8935 -DE/DX = 0.0 ! ! D28 D(12,11,15,14) -179.9793 -DE/DX = 0.0 ! ! D29 D(4,11,17,16) 60.0149 -DE/DX = 0.0 ! ! D30 D(4,11,17,18) -61.4238 -DE/DX = 0.0 ! ! D31 D(12,11,17,16) -178.5314 -DE/DX = 0.0 ! ! D32 D(10,14,15,11) -0.0134 -DE/DX = 0.0 ! ! D33 D(10,14,15,23) 179.2571 -DE/DX = 0.0 ! ! D34 D(22,14,15,11) -179.2719 -DE/DX = 0.0 ! ! D35 D(10,16,17,11) -0.0287 -DE/DX = 0.0 ! ! D36 D(10,16,17,18) 120.757 -DE/DX = 0.0 ! ! D37 D(20,16,17,11) -120.8182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.522916 2.645121 0.877014 2 8 0 -3.146642 2.433555 1.006332 3 6 0 -2.450624 3.445360 0.337200 4 6 0 -3.402845 4.446296 -0.274224 5 6 0 -4.807266 3.903853 0.091231 6 1 0 -3.221259 5.450464 0.189782 7 1 0 -5.363159 4.623177 0.747122 8 8 0 -5.238321 1.817335 1.416531 9 8 0 -1.234052 3.363117 0.372734 10 6 0 -5.610184 3.647658 -1.192982 11 6 0 -3.272396 4.550466 -1.801218 12 1 0 -2.272200 4.966301 -2.078592 13 1 0 -6.636519 3.280873 -0.943261 14 6 0 -5.628320 4.944285 -1.955671 15 6 0 -4.409850 5.414714 -2.272811 16 6 0 -4.855028 2.620653 -2.048236 17 6 0 -3.472053 3.154463 -2.407672 18 1 0 -2.675438 2.466026 -2.023864 19 1 0 -3.356886 3.219015 -3.519039 20 1 0 -4.767255 1.658322 -1.480719 21 1 0 -5.445236 2.413617 -2.976332 22 1 0 -6.584506 5.408574 -2.210696 23 1 0 -4.198179 6.329911 -2.831840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398432 0.000000 3 C 2.286084 1.398546 0.000000 4 C 2.413326 2.399289 1.510773 0.000000 5 C 1.510867 2.399346 2.413396 1.549258 0.000000 6 H 3.168051 3.126349 2.153149 1.120994 2.217461 7 H 2.153042 3.126433 3.168304 2.217491 1.120998 8 O 1.219882 2.218808 3.403921 3.624784 2.509141 9 O 3.403886 2.218903 1.219866 2.509082 3.624845 10 C 2.544035 3.518532 3.516419 2.520771 1.536071 11 C 3.516684 3.518446 2.543502 1.536092 2.520971 12 H 4.380549 4.086099 2.860270 2.191919 3.501926 13 H 2.860926 4.086330 4.380451 3.501781 2.191904 14 C 3.812109 4.608248 4.195448 2.833372 2.438530 15 C 4.195811 4.608230 3.811703 2.438493 2.833608 16 C 2.944144 3.504850 3.485916 2.930688 2.495236 17 C 3.486102 3.504430 2.943172 2.495040 2.930682 18 H 3.443884 3.066785 2.565981 2.740771 3.329513 19 H 4.584131 4.597840 3.967760 3.469460 3.950525 20 H 2.567563 3.068028 3.444577 3.330172 2.741357 21 H 3.968948 4.598429 4.583851 3.950258 3.469546 22 H 4.628259 5.569463 5.237840 3.846930 3.274390 23 H 5.238199 5.569460 4.627893 3.274440 3.847217 6 7 8 9 10 6 H 0.000000 7 H 2.362788 0.000000 8 O 4.332791 2.887290 0.000000 9 O 2.887816 4.333295 4.417366 0.000000 10 C 3.296833 2.185557 3.209037 4.656497 0.000000 11 C 2.185565 3.297062 4.657121 3.207914 2.578812 12 H 2.506122 4.201955 5.561451 3.107563 3.696656 13 H 4.201774 2.506116 3.108941 5.561048 1.118147 14 C 3.263913 2.734686 4.615372 5.218347 1.504415 15 C 2.734665 3.264250 5.219075 4.614505 2.393601 16 C 3.960525 3.475964 3.577267 4.418577 1.535077 17 C 3.475815 3.960572 4.419518 3.575311 2.508051 18 H 3.755664 4.422161 4.338834 2.937013 3.270986 19 H 4.330486 4.919038 5.464828 4.435435 3.266746 20 H 4.422784 3.756161 2.939599 4.338794 2.179628 21 H 4.918617 4.330474 4.437974 5.463686 2.174949 22 H 4.132249 3.295030 5.278825 6.283738 2.255188 23 H 3.295148 4.132685 6.284416 5.277993 3.445881 11 12 13 14 15 11 C 0.000000 12 H 1.118145 0.000000 13 H 3.696658 4.814242 0.000000 14 C 2.393601 3.358442 2.192801 0.000000 15 C 1.504369 2.192794 3.358427 1.344080 0.000000 16 C 2.507972 3.489124 2.197855 2.450676 2.838203 17 C 1.535081 2.197885 3.489172 2.838530 2.450793 18 H 2.179638 2.533174 4.185909 3.855635 3.430003 19 H 2.175042 2.510864 4.170665 3.252704 2.735491 20 H 3.271364 4.186344 2.532919 3.429951 3.855598 21 H 3.266229 4.170167 2.510910 2.734876 3.251700 22 H 3.445881 4.336939 2.477137 1.093112 2.175551 23 H 2.255145 2.477137 4.336918 2.175531 1.093116 16 17 18 19 20 16 C 0.000000 17 C 1.525375 0.000000 18 H 2.185204 1.120647 0.000000 19 H 2.183055 1.119181 1.807460 0.000000 20 H 1.120652 2.185230 2.307182 2.929104 0.000000 21 H 1.119183 2.183043 2.929458 2.303129 1.807481 22 H 3.284812 3.848010 4.896356 4.113813 4.230799 23 H 3.847607 3.284911 4.230977 3.295101 4.896235 21 22 23 21 H 0.000000 22 H 3.294526 0.000000 23 H 4.112589 2.632344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411832 -1.142789 -0.196596 2 8 0 -2.146598 0.000548 0.132815 3 6 0 -1.410886 1.143294 -0.197016 4 6 0 -0.087787 0.774212 -0.826003 5 6 0 -0.088174 -0.775046 -0.825414 6 1 0 -0.056325 1.180552 -1.870285 7 1 0 -0.056900 -1.182236 -1.869375 8 8 0 -1.950920 -2.208183 0.053270 9 8 0 -1.948760 2.209183 0.053277 10 6 0 1.122659 -1.289671 -0.032595 11 6 0 1.123162 1.289140 -0.033519 12 1 0 1.150847 2.406844 -0.048310 13 1 0 1.150028 -2.407397 -0.046487 14 6 0 2.342628 -0.672755 -0.660572 15 6 0 2.342932 0.671324 -0.660887 16 6 0 1.028448 -0.762383 1.405998 17 6 0 1.028318 0.762992 1.405456 18 1 0 0.092595 1.153969 1.882331 19 1 0 1.896554 1.152162 1.994759 20 1 0 0.093069 -1.153213 1.883678 21 1 0 1.897114 -1.150967 1.995060 22 1 0 3.132897 -1.317177 -1.054386 23 1 0 3.133531 1.315167 -1.054996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962180 0.9030956 0.6743519 ********************************************************************** 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 -- -1.59374 -1.48290 -1.45389 -1.37356 -1.21539 Alpha occ. eigenvalues -- -1.21092 -1.17967 -0.97508 -0.90164 -0.87233 Alpha occ. eigenvalues -- -0.84114 -0.79481 -0.69158 -0.68127 -0.66654 Alpha occ. eigenvalues -- -0.66013 -0.63043 -0.59978 -0.58573 -0.56735 Alpha occ. eigenvalues -- -0.55269 -0.54986 -0.53138 -0.51674 -0.51226 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.45999 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41800 -0.38789 Alpha virt. eigenvalues -- 0.00601 0.01997 0.03490 0.05511 0.07890 Alpha virt. eigenvalues -- 0.08987 0.09107 0.10258 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12498 0.12501 0.12751 0.13201 0.13347 Alpha virt. eigenvalues -- 0.13555 0.14480 0.14959 0.15743 0.16063 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16662 0.17931 0.18791 Alpha virt. eigenvalues -- 0.19311 0.21988 0.22416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694799 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249427 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136910 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136854 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857637 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 0.857649 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.254928 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.254890 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066968 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066985 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877481 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877500 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.163564 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.163547 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164487 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164495 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902750 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 O 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 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901355 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.902755 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.901366 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854439 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854446 Mulliken atomic charges: 1 1 C 0.305201 2 O -0.249427 3 C 0.305232 4 C -0.136910 5 C -0.136854 6 H 0.142363 7 H 0.142351 8 O -0.254928 9 O -0.254890 10 C -0.066968 11 C -0.066985 12 H 0.122519 13 H 0.122500 14 C -0.163564 15 C -0.163547 16 C -0.164487 17 C -0.164495 18 H 0.097250 19 H 0.098645 20 H 0.097245 21 H 0.098634 22 H 0.145561 23 H 0.145554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.305201 2 O -0.249427 3 C 0.305232 4 C 0.005452 5 C 0.005498 6 H 0.000000 7 H 0.000000 8 O -0.254928 9 O -0.254890 10 C 0.055532 11 C 0.055535 12 H 0.000000 13 H 0.000000 14 C -0.018003 15 C -0.017993 16 C 0.031391 17 C 0.031401 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcf c,noeigen) am1 geom=connectivity||Title Card Required||0,1|C,-4.522915 9809,2.6451205494,0.8770140846|O,-3.1466422418,2.4335549368,1.00633204 23|C,-2.4506236071,3.4453603061,0.3371997526|C,-3.4028445601,4.4462960 763,-0.274223765|C,-4.8072660941,3.9038533224,0.0912305101|H,-3.221258 9896,5.4504636561,0.1897824175|H,-5.3631593522,4.6231768988,0.74712207 13|O,-5.2383206753,1.8173347671,1.4165305416|O,-1.2340521661,3.3631169 923,0.3727342412|C,-5.6101844474,3.6476577077,-1.1929815239|C,-3.27239 60943,4.5504663711,-1.8012180156|H,-2.2721998012,4.9663007407,-2.07859 2069|H,-6.6365185701,3.2808731329,-0.9432607094|C,-5.6283196822,4.9442 846229,-1.9556706207|C,-4.4098503717,5.4147144211,-2.27281117|C,-4.855 0284809,2.620652896,-2.0482361603|C,-3.4720529702,3.154463309,-2.40767 24706|H,-2.6754383366,2.4660263364,-2.0238636235|H,-3.3568859049,3.219 0152352,-3.5190387046|H,-4.7672547276,1.6583219529,-1.4807189172|H,-5. 4452359596,2.4136169102,-2.9763322307|H,-6.584505876,5.4085742692,-2.2 106960831|H,-4.1981790201,6.3299106993,-2.8318395877||Version=IA32W-G0 3RevE.01|State=1-A|HF=-0.159968|RMSD=0.000e+000|RMSF=2.334e-005|Therma l=0.|Dipole=-0.8698781,1.44805,-1.1946557|PG=C01 [X(C10H10O3)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 14:37:27 2011.